Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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 19-Feb-2018 ****************************************** %chk=H:\TSLAB\exercise\2\exo ts b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.09415 1.35479 0.10164 C 1.09398 -1.35478 0.10024 C -0.62829 0.70058 -0.99617 H -0.36805 1.41682 -1.75213 C -0.62817 -0.70027 -0.99622 H -0.36839 -1.41629 -1.7526 H 0.93479 -2.42863 0.00692 H 0.93442 2.4286 0.00914 C 0.70308 -0.77118 1.43402 H -0.28836 -1.16111 1.74062 H 1.42171 -1.14346 2.19386 C 0.70338 0.76982 1.43484 H -0.28774 1.15973 1.74243 H 1.42258 1.14095 2.19474 O -1.69746 1.16515 -0.19883 O -1.69734 -1.16488 -0.19872 C 2.02345 0.70357 -0.70221 H 2.61806 1.24902 -1.42809 C 2.02343 -0.70275 -0.7029 H 2.61811 -1.24753 -1.42921 C -2.36127 0.00012 0.35923 H -3.40331 0.00004 0.01258 H -2.21795 0.00029 1.44738 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1448 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1439 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4123 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(10,23) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(13,23) 2.2709 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4063 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0853 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.0149 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 97.2467 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 95.6211 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 114.8054 calculate D2E/DX2 analytically ! ! A5 A(8,1,17) 120.6916 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 120.1815 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.0308 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 97.2398 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 95.645 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 114.7999 calculate D2E/DX2 analytically ! ! A11 A(7,2,19) 120.6812 calculate D2E/DX2 analytically ! ! A12 A(9,2,19) 120.1836 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8364 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.7572 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 102.6299 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.8526 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 111.2007 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 109.2093 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.778 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.8413 calculate D2E/DX2 analytically ! ! A21 A(2,5,16) 102.6421 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.842 calculate D2E/DX2 analytically ! ! A23 A(3,5,16) 109.1995 calculate D2E/DX2 analytically ! ! A24 A(6,5,16) 111.2002 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.9038 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.9338 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8031 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.764 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.5949 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.5642 calculate D2E/DX2 analytically ! ! A31 A(9,10,23) 122.973 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.8082 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.9176 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.9215 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.5909 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.5605 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.7645 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 122.9757 calculate D2E/DX2 analytically ! ! A39 A(3,15,21) 107.4016 calculate D2E/DX2 analytically ! ! A40 A(5,16,21) 107.4031 calculate D2E/DX2 analytically ! ! A41 A(1,17,18) 121.1551 calculate D2E/DX2 analytically ! ! A42 A(1,17,19) 117.9413 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 120.1483 calculate D2E/DX2 analytically ! ! A44 A(2,19,17) 117.942 calculate D2E/DX2 analytically ! ! A45 A(2,19,20) 121.153 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 120.1499 calculate D2E/DX2 analytically ! ! A47 A(15,21,16) 106.6721 calculate D2E/DX2 analytically ! ! A48 A(15,21,22) 108.2073 calculate D2E/DX2 analytically ! ! A49 A(15,21,23) 108.7325 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 108.742 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.904 calculate D2E/DX2 analytically ! ! A53 A(10,23,13) 61.4561 calculate D2E/DX2 analytically ! ! A54 A(10,23,21) 103.8202 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 103.8794 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 46.8615 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.5878 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) -64.3863 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 163.2844 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -63.1649 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) 52.0366 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) -75.2657 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) 58.2849 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,15) 173.4864 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 67.2004 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -56.7292 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -171.6199 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 169.5344 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 45.6048 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -69.2859 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,9) -33.6459 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,13) -157.5755 calculate D2E/DX2 analytically ! ! D18 D(17,1,12,14) 87.5339 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,18) 103.6008 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,19) -66.4565 calculate D2E/DX2 analytically ! ! D21 D(8,1,17,18) 0.8127 calculate D2E/DX2 analytically ! ! D22 D(8,1,17,19) -169.2446 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -154.6359 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,19) 35.3068 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) 179.6356 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -46.8179 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) 64.4311 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 63.2166 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -163.2369 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) -51.988 calculate D2E/DX2 analytically ! ! D31 D(19,2,5,3) -58.2391 calculate D2E/DX2 analytically ! ! D32 D(19,2,5,6) 75.3074 calculate D2E/DX2 analytically ! ! D33 D(19,2,5,16) -173.4437 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 56.6745 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 171.5641 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -67.2463 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -45.6726 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 69.217 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -169.5934 calculate D2E/DX2 analytically ! ! D40 D(19,2,9,10) 157.5452 calculate D2E/DX2 analytically ! ! D41 D(19,2,9,11) -87.5652 calculate D2E/DX2 analytically ! ! D42 D(19,2,9,12) 33.6244 calculate D2E/DX2 analytically ! ! D43 D(5,2,19,17) 66.4602 calculate D2E/DX2 analytically ! ! D44 D(5,2,19,20) -103.5981 calculate D2E/DX2 analytically ! ! D45 D(7,2,19,17) 169.2797 calculate D2E/DX2 analytically ! ! D46 D(7,2,19,20) -0.7786 calculate D2E/DX2 analytically ! ! D47 D(9,2,19,17) -35.3101 calculate D2E/DX2 analytically ! ! D48 D(9,2,19,20) 154.6316 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0248 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -103.5583 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,16) 110.7705 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 103.4865 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.047 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,16) -145.7182 calculate D2E/DX2 analytically ! ! D55 D(15,3,5,2) -110.8001 calculate D2E/DX2 analytically ! ! D56 D(15,3,5,6) 145.6664 calculate D2E/DX2 analytically ! ! D57 D(15,3,5,16) -0.0049 calculate D2E/DX2 analytically ! ! D58 D(1,3,15,21) -112.0569 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,21) 155.3399 calculate D2E/DX2 analytically ! ! D60 D(5,3,15,21) 2.0879 calculate D2E/DX2 analytically ! ! D61 D(2,5,16,21) 112.0903 calculate D2E/DX2 analytically ! ! D62 D(3,5,16,21) -2.0803 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,21) -155.2964 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,23) -98.6596 calculate D2E/DX2 analytically ! ! D65 D(11,9,10,23) 145.0777 calculate D2E/DX2 analytically ! ! D66 D(12,9,10,23) 26.537 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) 0.0147 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) 123.5724 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) -120.2289 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -123.5243 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) 0.0334 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 116.2322 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 120.2731 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -116.1693 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) 0.0295 calculate D2E/DX2 analytically ! ! D76 D(9,10,23,13) -29.1322 calculate D2E/DX2 analytically ! ! D77 D(9,10,23,21) 69.3441 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,23) 98.6146 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,23) -26.5956 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,23) -145.1301 calculate D2E/DX2 analytically ! ! D81 D(12,13,23,10) 29.1595 calculate D2E/DX2 analytically ! ! D82 D(12,13,23,21) -69.2184 calculate D2E/DX2 analytically ! ! D83 D(3,15,21,16) -3.2985 calculate D2E/DX2 analytically ! ! D84 D(3,15,21,22) -119.5202 calculate D2E/DX2 analytically ! ! D85 D(3,15,21,23) 113.8132 calculate D2E/DX2 analytically ! ! D86 D(5,16,21,15) 3.2957 calculate D2E/DX2 analytically ! ! D87 D(5,16,21,22) 119.5181 calculate D2E/DX2 analytically ! ! D88 D(5,16,21,23) -113.8098 calculate D2E/DX2 analytically ! ! D89 D(1,17,19,2) 0.0068 calculate D2E/DX2 analytically ! ! D90 D(1,17,19,20) 170.1687 calculate D2E/DX2 analytically ! ! D91 D(18,17,19,2) -170.1545 calculate D2E/DX2 analytically ! ! D92 D(18,17,19,20) 0.0074 calculate D2E/DX2 analytically ! ! D93 D(15,21,23,10) -89.6746 calculate D2E/DX2 analytically ! ! D94 D(15,21,23,13) -26.1678 calculate D2E/DX2 analytically ! ! D95 D(16,21,23,10) 26.1085 calculate D2E/DX2 analytically ! ! D96 D(16,21,23,13) 89.6153 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,10) 148.2199 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) -148.2734 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 1.094150 1.354793 0.101639 2 6 0 1.093982 -1.354778 0.100243 3 6 0 -0.628285 0.700580 -0.996171 4 1 0 -0.368051 1.416822 -1.752128 5 6 0 -0.628171 -0.700271 -0.996223 6 1 0 -0.368389 -1.416290 -1.752596 7 1 0 0.934785 -2.428627 0.006918 8 1 0 0.934420 2.428602 0.009139 9 6 0 0.703080 -0.771179 1.434022 10 1 0 -0.288361 -1.161109 1.740621 11 1 0 1.421707 -1.143460 2.193860 12 6 0 0.703380 0.769815 1.434838 13 1 0 -0.287736 1.159725 1.742430 14 1 0 1.422576 1.140952 2.194735 15 8 0 -1.697456 1.165150 -0.198832 16 8 0 -1.697338 -1.164881 -0.198724 17 6 0 2.023448 0.703567 -0.702212 18 1 0 2.618064 1.249020 -1.428090 19 6 0 2.023431 -0.702746 -0.702897 20 1 0 2.618114 -1.247527 -1.429212 21 6 0 -2.361268 0.000122 0.359231 22 1 0 -3.403305 0.000038 0.012575 23 1 0 -2.217948 0.000286 1.447382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709571 0.000000 3 C 2.144753 2.897037 0.000000 4 H 2.361849 3.640135 1.073404 0.000000 5 C 2.897409 2.143928 1.400851 2.262993 0.000000 6 H 3.640894 2.361213 2.262932 2.833112 1.073438 7 H 3.787959 1.089589 3.638861 4.424828 2.536994 8 H 1.089558 3.787839 2.537470 2.412922 3.638996 9 C 2.539279 1.507434 3.137586 4.010763 2.771885 10 H 3.305656 2.153885 3.327381 4.341817 2.796097 11 H 3.275050 2.129622 4.216545 5.032802 3.817728 12 C 1.507422 2.539214 2.772712 3.423936 3.137553 13 H 2.154032 3.305851 2.797628 3.504923 3.328018 14 H 2.129470 3.274682 3.818617 4.342831 4.216382 15 O 2.814127 3.772480 1.412339 2.059948 2.293251 16 O 3.772450 2.813700 2.293194 3.293214 1.412439 17 C 1.390635 2.396795 2.667978 2.707457 3.014679 18 H 2.161845 3.382069 3.320561 3.008329 3.811074 19 C 2.396729 1.390703 3.014454 3.363427 2.667778 20 H 3.382017 2.161877 3.810742 4.014998 3.320442 21 C 3.720403 3.720428 2.308893 3.230757 2.308989 22 H 4.697914 4.697744 3.034644 3.786056 3.034712 23 H 3.823049 3.823593 2.998065 3.957974 2.998229 6 7 8 9 10 6 H 0.000000 7 H 2.412256 0.000000 8 H 4.425406 4.857230 0.000000 9 C 3.423266 2.199420 3.510329 0.000000 10 H 3.503439 2.471521 4.168843 1.108604 0.000000 11 H 4.342050 2.582917 4.215457 1.110122 1.769200 12 C 4.010920 3.510347 2.199448 1.540994 2.192150 13 H 4.342530 4.169272 2.471439 2.192082 2.320835 14 H 5.032739 4.215018 2.583248 2.180047 2.903964 15 O 3.293089 4.459401 2.926830 3.489721 3.340435 16 O 2.060056 2.927015 4.458977 2.929653 2.397142 17 C 3.364221 3.390972 2.160497 2.912343 3.845635 18 H 4.015978 4.291592 2.508326 3.992500 4.929174 19 C 2.707733 2.160475 3.390911 2.512853 3.394887 20 H 3.008697 2.508199 4.291574 3.477409 4.301500 21 C 3.230728 4.109369 4.108727 3.337710 2.748388 22 H 3.785833 4.971667 4.971297 4.413353 3.746636 23 H 3.958209 4.232526 4.231157 3.021215 2.271152 11 12 13 14 15 11 H 0.000000 12 C 2.180076 0.000000 13 H 2.903557 1.108582 0.000000 14 H 2.284412 1.110148 1.769209 0.000000 15 O 4.558929 2.930730 2.399133 3.932474 0.000000 16 O 3.931076 3.489272 3.340486 4.558440 2.330031 17 C 3.487239 2.512758 3.394985 2.990762 3.783064 18 H 4.502638 3.477357 4.301610 3.816508 4.487964 19 C 2.991237 2.912195 3.845766 3.486620 4.193819 20 H 3.816919 3.992325 4.929314 4.501903 5.094997 21 C 4.357126 3.337877 2.749082 4.357527 1.452367 22 H 5.417226 4.413644 3.747538 5.417807 2.076560 23 H 3.887476 3.021008 2.270918 3.887553 2.082748 16 17 18 19 20 16 O 0.000000 17 C 4.193906 0.000000 18 H 5.095189 1.085351 0.000000 19 C 3.783105 1.406313 2.165383 0.000000 20 H 4.488213 2.165392 2.496547 1.085342 0.000000 21 C 1.452360 4.565877 5.435808 4.565931 5.435936 22 H 2.076537 5.518652 6.316040 5.518629 6.316063 23 H 2.082862 4.806745 5.763219 4.807000 5.763621 21 22 23 21 C 0.000000 22 H 1.098186 0.000000 23 H 1.097549 1.861113 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 -1.094150 -1.354793 0.101639 2 6 0 -1.093982 1.354778 0.100243 3 6 0 0.628285 -0.700580 -0.996171 4 1 0 0.368051 -1.416822 -1.752128 5 6 0 0.628171 0.700271 -0.996223 6 1 0 0.368389 1.416290 -1.752596 7 1 0 -0.934785 2.428627 0.006918 8 1 0 -0.934420 -2.428602 0.009139 9 6 0 -0.703080 0.771179 1.434022 10 1 0 0.288361 1.161109 1.740621 11 1 0 -1.421707 1.143460 2.193860 12 6 0 -0.703380 -0.769815 1.434838 13 1 0 0.287736 -1.159725 1.742430 14 1 0 -1.422576 -1.140952 2.194735 15 8 0 1.697456 -1.165150 -0.198832 16 8 0 1.697338 1.164881 -0.198724 17 6 0 -2.023448 -0.703567 -0.702212 18 1 0 -2.618064 -1.249020 -1.428090 19 6 0 -2.023431 0.702746 -0.702897 20 1 0 -2.618114 1.247527 -1.429212 21 6 0 2.361268 -0.000122 0.359231 22 1 0 3.403305 -0.000038 0.012575 23 1 0 2.217948 -0.000286 1.447382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000544 1.0978093 1.0231950 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.067644098898 -2.560187376599 0.192069736148 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 -2.067644098898 -2.560187376599 0.192069736148 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 -2.067644098898 -2.560187376599 0.192069736148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.067644098898 -2.560187376599 0.192069736148 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067325847164 2.560159750961 0.189431678466 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 -2.067325847164 2.560159750961 0.189431678466 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 -2.067325847164 2.560159750961 0.189431678466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067325847164 2.560159750961 0.189431678466 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187286520581 -1.323904468426 -1.882490509795 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 1.187286520581 -1.323904468426 -1.882490509795 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 1.187286520581 -1.323904468426 -1.882490509795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187286520581 -1.323904468426 -1.882490509795 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.695515324529 -2.677405618600 -3.311042208033 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 0.695515324529 -2.677405618600 -3.311042208033 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.187071493896 1.323320274585 -1.882588775554 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.187071493896 1.323320274585 -1.882588775554 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.187071493896 1.323320274585 -1.882588775554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.187071493896 1.323320274585 -1.882588775554 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.696154865166 2.676400165095 -3.311926599863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.696154865166 2.676400165095 -3.311926599863 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.766486807754 4.589440223339 0.013072987115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.766486807754 4.589440223339 0.013072987115 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.765798451914 -4.589392351475 0.017270068856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.765798451914 -4.589392351475 0.017270068856 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.328628289881 1.457317357333 2.709908710260 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 C9 Shell 26 SP 3 bf 70 - 73 -1.328628289881 1.457317357333 2.709908710260 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 C9 Shell 27 SP 1 bf 74 - 77 -1.328628289881 1.457317357333 2.709908710260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.328628289881 1.457317357333 2.709908710260 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.544923788958 2.194177983750 3.289296852877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.544923788958 2.194177983750 3.289296852877 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.686636404720 2.160826698081 4.145794435620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.686636404720 2.160826698081 4.145794435620 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.329195650041 -1.454739275001 2.711450726785 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 34 SP 3 bf 89 - 92 -1.329195650041 -1.454739275001 2.711450726785 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 35 SP 1 bf 93 - 96 -1.329195650041 -1.454739275001 2.711450726785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.329195650041 -1.454739275001 2.711450726785 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.543742043962 -2.191562675960 3.292715367451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.543742043962 -2.191562675960 3.292715367451 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.688279232437 -2.156086356347 4.147447945986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.688279232437 -2.156086356347 4.147447945986 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.207726766456 -2.201814844871 -0.375738164727 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 O15 Shell 42 SP 3 bf 108 - 111 3.207726766456 -2.201814844871 -0.375738164727 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 O15 Shell 43 SP 1 bf 112 - 115 3.207726766456 -2.201814844871 -0.375738164727 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.207726766456 -2.201814844871 -0.375738164727 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.207504447575 2.201305626296 -0.375534074304 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 O16 Shell 46 SP 3 bf 123 - 126 3.207504447575 2.201305626296 -0.375534074304 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 O16 Shell 47 SP 1 bf 127 - 130 3.207504447575 2.201305626296 -0.375534074304 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.207504447575 2.201305626296 -0.375534074304 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -3.823762627811 -1.329548319243 -1.326988505499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -3.823762627811 -1.329548319243 -1.326988505499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -3.823762627811 -1.329548319243 -1.326988505499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -3.823762627811 -1.329548319243 -1.326988505499 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.947424178608 -2.360304936928 -2.698699131385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.947424178608 -2.360304936928 -2.698699131385 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 -3.823730098805 1.327998107869 -1.328282967900 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 C19 Shell 56 SP 3 bf 155 - 158 -3.823730098805 1.327998107869 -1.328282967900 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 C19 Shell 57 SP 1 bf 159 - 162 -3.823730098805 1.327998107869 -1.328282967900 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 -3.823730098805 1.327998107869 -1.328282967900 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.947517948316 2.357485170964 -2.700819404106 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 -4.947517948316 2.357485170964 -2.700819404106 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462149984584 -0.000231178266 0.678848070170 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 4.462149984584 -0.000231178266 0.678848070170 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 4.462149984584 -0.000231178266 0.678848070170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462149984584 -0.000231178266 0.678848070170 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431314534942 -0.000072740373 0.023763167848 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 6.431314534942 -0.000072740373 0.023763167848 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.191314435172 -0.000541052214 2.735155451396 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 4.191314435172 -0.000541052214 2.735155451396 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 660.4938080902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481874310 A.U. after 15 cycles NFock= 15 Conv=0.39D-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= 1.30D-01 1.83D-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= 1.79D-02 3.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.89D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-09 4.01D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.46D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17042 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18052 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99937 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58713 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44291 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38840 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00075 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12097 0.12597 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16449 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22879 0.23535 0.24293 0.25296 Alpha virt. eigenvalues -- 0.30959 0.31383 0.32789 0.35848 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47588 0.49325 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60551 0.61898 0.63676 0.64621 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77139 Alpha virt. eigenvalues -- 0.77859 0.80106 0.80766 0.81616 0.83403 Alpha virt. eigenvalues -- 0.85087 0.85166 0.85698 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89603 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94191 0.95260 1.00793 1.01477 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18868 1.22330 1.23675 1.28180 1.29236 Alpha virt. eigenvalues -- 1.37839 1.37971 1.42826 1.44455 1.45098 Alpha virt. eigenvalues -- 1.48258 1.50281 1.51873 1.53107 1.62216 Alpha virt. eigenvalues -- 1.64717 1.66552 1.71394 1.73667 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85590 1.86271 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93145 1.96923 1.98781 1.99400 Alpha virt. eigenvalues -- 2.00545 2.02754 2.03240 2.05751 2.10417 Alpha virt. eigenvalues -- 2.12867 2.15882 2.16378 2.21810 2.24014 Alpha virt. eigenvalues -- 2.25828 2.27022 2.30432 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38539 2.40980 2.41149 2.44514 2.45770 Alpha virt. eigenvalues -- 2.48409 2.52542 2.54769 2.59560 2.62918 Alpha virt. eigenvalues -- 2.67330 2.69129 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75651 2.83398 2.84918 2.85997 2.94538 Alpha virt. eigenvalues -- 3.11851 3.14234 4.01455 4.14533 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27634 4.37386 4.41239 4.46802 Alpha virt. eigenvalues -- 4.51209 4.67791 4.94105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29324 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 2 2S -0.00015 0.00002 0.00018 -0.00046 0.00109 3 2PX 0.00005 0.00002 0.00003 -0.00004 -0.00002 4 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 5 2PZ 0.00002 0.00001 0.00002 -0.00005 0.00017 6 3S 0.00137 -0.00033 -0.00118 0.00189 -0.00514 7 3PX -0.00023 -0.00012 -0.00025 0.00102 -0.00110 8 3PY 0.00063 -0.00016 -0.00082 0.00045 -0.00183 9 3PZ -0.00029 -0.00020 -0.00040 -0.00009 0.00005 10 4XX 0.00004 0.00000 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 13 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 14 4XZ 0.00002 -0.00001 -0.00004 -0.00010 0.00015 15 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 17 2S 0.00005 -0.00014 0.00018 -0.00046 -0.00109 18 2PX 0.00001 0.00005 0.00003 -0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00007 0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 21 3S -0.00067 0.00124 -0.00117 0.00187 0.00514 22 3PX -0.00006 -0.00025 -0.00025 0.00102 0.00111 23 3PY 0.00032 -0.00056 0.00082 -0.00044 -0.00184 24 3PZ -0.00012 -0.00033 -0.00040 -0.00009 -0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 28 4XY 0.00000 0.00002 0.00003 -0.00008 -0.00014 29 4XZ -0.00002 0.00001 -0.00004 -0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00003 0.00007 31 3 C 1S 0.00001 0.00000 -0.00014 0.70302 -0.70152 32 2S 0.00025 0.00011 -0.00042 0.03475 -0.03588 33 2PX 0.00026 -0.00001 0.00001 0.00033 -0.00027 34 2PY -0.00014 -0.00003 -0.00013 -0.00018 -0.00017 35 2PZ 0.00019 0.00001 0.00001 0.00059 -0.00072 36 3S -0.00216 -0.00012 0.00098 -0.00798 0.02200 37 3PX -0.00102 0.00025 0.00065 0.00011 0.00052 38 3PY 0.00071 0.00010 0.00051 0.00065 0.00572 39 3PZ -0.00087 0.00025 0.00076 -0.00113 0.00434 40 4XX 0.00014 -0.00001 0.00006 -0.00637 0.00606 41 4YY 0.00011 -0.00008 -0.00004 -0.00639 0.00571 42 4ZZ 0.00007 -0.00002 -0.00005 -0.00632 0.00595 43 4XY -0.00009 -0.00003 0.00004 -0.00008 -0.00006 44 4XZ 0.00009 -0.00001 0.00016 0.00016 -0.00012 45 4YZ -0.00007 -0.00004 0.00000 0.00011 -0.00002 46 4 H 1S 0.00011 0.00007 0.00006 -0.00022 0.00016 47 2S 0.00006 0.00010 0.00033 0.00146 -0.00017 48 5 C 1S 0.00000 0.00001 -0.00014 0.70114 0.70340 49 2S 0.00004 0.00026 -0.00042 0.03466 0.03597 50 2PX -0.00007 0.00025 0.00001 0.00033 0.00027 51 2PY 0.00000 0.00015 0.00013 0.00018 -0.00017 52 2PZ -0.00004 0.00019 0.00001 0.00059 0.00072 53 3S 0.00043 -0.00212 0.00097 -0.00792 -0.02203 54 3PX 0.00050 -0.00092 0.00065 0.00011 -0.00052 55 3PY 0.00008 -0.00071 -0.00051 -0.00067 0.00572 56 3PZ 0.00046 -0.00078 0.00075 -0.00112 -0.00434 57 4XX -0.00005 0.00014 0.00006 -0.00635 -0.00607 58 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00572 59 4ZZ -0.00004 0.00006 -0.00005 -0.00630 -0.00597 60 4XY 0.00001 0.00009 -0.00004 0.00008 -0.00006 61 4XZ -0.00003 0.00009 0.00016 0.00016 0.00012 62 4YZ 0.00002 0.00008 0.00000 -0.00011 -0.00002 63 6 H 1S 0.00004 0.00012 0.00006 -0.00022 -0.00016 64 2S 0.00008 0.00008 0.00033 0.00145 0.00018 65 7 H 1S 0.00000 0.00002 -0.00001 -0.00009 -0.00010 66 2S -0.00006 0.00011 -0.00027 -0.00006 0.00003 67 8 H 1S 0.00002 0.00000 -0.00001 -0.00009 0.00010 68 2S 0.00013 -0.00003 -0.00027 -0.00006 -0.00002 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00011 -0.00015 70 2S -0.00009 0.00001 -0.00010 -0.00016 -0.00035 71 2PX -0.00003 0.00004 -0.00009 -0.00013 -0.00014 72 2PY 0.00001 0.00000 0.00007 0.00005 -0.00002 73 2PZ 0.00001 -0.00006 0.00002 0.00021 0.00029 74 3S 0.00074 -0.00012 0.00078 -0.00015 0.00023 75 3PX 0.00011 0.00006 0.00010 0.00061 0.00159 76 3PY -0.00022 0.00032 -0.00001 -0.00020 -0.00098 77 3PZ -0.00039 0.00045 -0.00057 -0.00026 -0.00039 78 4XX -0.00003 0.00003 -0.00006 -0.00007 -0.00012 79 4YY -0.00001 0.00001 -0.00005 -0.00011 -0.00012 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 81 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 82 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00004 84 10 H 1S -0.00006 0.00009 -0.00008 -0.00003 -0.00016 85 2S 0.00005 -0.00047 0.00006 -0.00040 -0.00042 86 11 H 1S 0.00001 -0.00004 0.00002 0.00005 0.00012 87 2S 0.00012 -0.00015 0.00017 0.00052 0.00087 88 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 0.00015 89 2S 0.00003 -0.00008 -0.00010 -0.00016 0.00035 90 2PX 0.00004 -0.00002 -0.00009 -0.00013 0.00014 91 2PY 0.00000 -0.00001 -0.00007 -0.00005 -0.00002 92 2PZ -0.00006 0.00000 0.00002 0.00021 -0.00029 93 3S -0.00030 0.00069 0.00078 -0.00016 -0.00023 94 3PX 0.00002 0.00012 0.00010 0.00062 -0.00159 95 3PY -0.00037 0.00013 0.00001 0.00020 -0.00098 96 3PZ 0.00054 -0.00026 -0.00057 -0.00026 0.00039 97 4XX 0.00004 -0.00002 -0.00006 -0.00007 0.00011 98 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 0.00017 100 4XY 0.00000 0.00001 -0.00003 -0.00001 -0.00006 101 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 102 4YZ 0.00001 -0.00001 0.00002 0.00004 0.00004 103 13 H 1S 0.00011 -0.00004 -0.00008 -0.00003 0.00016 104 2S -0.00047 -0.00007 0.00006 -0.00040 0.00042 105 14 H 1S -0.00004 0.00000 0.00002 0.00005 -0.00012 106 2S -0.00018 0.00007 0.00017 0.00052 -0.00087 107 15 O 1S 0.98444 0.12792 -0.00008 -0.00005 0.00016 108 2S 0.02549 0.00338 -0.00007 -0.00002 0.00050 109 2PX -0.00020 -0.00002 -0.00008 0.00008 -0.00004 110 2PY 0.00086 0.00010 0.00000 0.00003 0.00003 111 2PZ -0.00014 0.00000 -0.00006 0.00006 -0.00002 112 3S 0.01297 0.00151 0.00167 0.00070 -0.00466 113 3PX -0.00040 0.00005 0.00058 -0.00050 0.00092 114 3PY 0.00035 0.00013 -0.00011 -0.00052 -0.00056 115 3PZ -0.00014 -0.00001 0.00044 -0.00018 0.00017 116 4XX -0.00815 -0.00103 -0.00017 -0.00020 0.00037 117 4YY -0.00822 -0.00110 -0.00050 -0.00007 0.00044 118 4ZZ -0.00815 -0.00103 -0.00007 -0.00015 0.00042 119 4XY -0.00002 0.00001 -0.00018 0.00006 -0.00013 120 4XZ -0.00004 -0.00003 -0.00018 -0.00029 0.00034 121 4YZ -0.00001 0.00000 -0.00016 0.00007 -0.00012 122 16 O 1S -0.12790 0.98444 -0.00008 -0.00005 -0.00016 123 2S -0.00325 0.02551 -0.00007 -0.00002 -0.00050 124 2PX 0.00003 -0.00020 -0.00008 0.00008 0.00004 125 2PY 0.00012 -0.00085 0.00000 -0.00003 0.00003 126 2PZ 0.00004 -0.00014 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0.00000 -0.00001 -0.00001 -0.00003 -0.00001 147 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 148 4ZZ 0.00004 0.00000 -0.00003 -0.00011 0.00005 149 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 150 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 151 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00007 152 18 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 153 2S -0.00010 0.00008 0.00014 -0.00020 0.00037 154 19 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 155 2S -0.00004 0.00012 -0.00008 -0.00017 -0.00011 156 2PX -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 157 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00001 158 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 159 3S 0.00062 -0.00129 0.00029 0.00047 -0.00133 160 3PX 0.00030 -0.00051 0.00030 0.00004 -0.00070 161 3PY -0.00024 0.00001 -0.00026 0.00012 0.00044 162 3PZ 0.00023 -0.00030 0.00022 -0.00007 -0.00075 163 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 164 4YY 0.00000 0.00002 -0.00003 -0.00007 -0.00007 165 4ZZ -0.00001 0.00003 -0.00003 -0.00011 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187 188 189 186 22 H 1S 0.22294 187 2S 0.11286 0.16167 188 23 H 1S -0.00058 -0.00997 0.22259 189 2S -0.01097 -0.04053 0.11686 0.18523 Gross orbital populations: 1 1 1 C 1S 1.99281 2 2S 0.70141 3 2PX 0.62544 4 2PY 0.72167 5 2PZ 0.68156 6 3S 0.60317 7 3PX 0.30464 8 3PY 0.25716 9 3PZ 0.25873 10 4XX -0.01401 11 4YY 0.01101 12 4ZZ -0.00501 13 4XY 0.00445 14 4XZ 0.00748 15 4YZ 0.00652 16 2 C 1S 1.99281 17 2S 0.70140 18 2PX 0.62543 19 2PY 0.72164 20 2PZ 0.68158 21 3S 0.60324 22 3PX 0.30458 23 3PY 0.25723 24 3PZ 0.25870 25 4XX -0.01400 26 4YY 0.01100 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99238 32 2S 0.70397 33 2PX 0.58743 34 2PY 0.75202 35 2PZ 0.65504 36 3S 0.50405 37 3PX 0.23747 38 3PY 0.17142 39 3PZ 0.27957 40 4XX -0.00693 41 4YY 0.00815 42 4ZZ -0.00343 43 4XY 0.01082 44 4XZ 0.01094 45 4YZ 0.01430 46 4 H 1S 0.53224 47 2S 0.29826 48 5 C 1S 1.99238 49 2S 0.70394 50 2PX 0.58742 51 2PY 0.75197 52 2PZ 0.65510 53 3S 0.50412 54 3PX 0.23752 55 3PY 0.17147 56 3PZ 0.27951 57 4XX -0.00693 58 4YY 0.00815 59 4ZZ -0.00342 60 4XY 0.01082 61 4XZ 0.01094 62 4YZ 0.01430 63 6 H 1S 0.53223 64 2S 0.29827 65 7 H 1S 0.53365 66 2S 0.33920 67 8 H 1S 0.53365 68 2S 0.33919 69 9 C 1S 1.99221 70 2S 0.68102 71 2PX 0.71911 72 2PY 0.68983 73 2PZ 0.69610 74 3S 0.58733 75 3PX 0.33868 76 3PY 0.26392 77 3PZ 0.28322 78 4XX 0.00486 79 4YY -0.00227 80 4ZZ -0.00064 81 4XY 0.00702 82 4XZ 0.00957 83 4YZ 0.00772 84 10 H 1S 0.52754 85 2S 0.32788 86 11 H 1S 0.52594 87 2S 0.33048 88 12 C 1S 1.99221 89 2S 0.68102 90 2PX 0.71908 91 2PY 0.68985 92 2PZ 0.69612 93 3S 0.58733 94 3PX 0.33863 95 3PY 0.26387 96 3PZ 0.28332 97 4XX 0.00486 98 4YY -0.00227 99 4ZZ -0.00064 100 4XY 0.00702 101 4XZ 0.00958 102 4YZ 0.00772 103 13 H 1S 0.52757 104 2S 0.32792 105 14 H 1S 0.52593 106 2S 0.33047 107 15 O 1S 1.99238 108 2S 0.89918 109 2PX 0.93240 110 2PY 0.94935 111 2PZ 1.01547 112 3S 1.02321 113 3PX 0.52032 114 3PY 0.56558 115 3PZ 0.58455 116 4XX 0.00086 117 4YY -0.00162 118 4ZZ -0.00654 119 4XY 0.00754 120 4XZ 0.00382 121 4YZ 0.00628 122 16 O 1S 1.99238 123 2S 0.89918 124 2PX 0.93241 125 2PY 0.94932 126 2PZ 1.01547 127 3S 1.02324 128 3PX 0.52035 129 3PY 0.56558 130 3PZ 0.58456 131 4XX 0.00086 132 4YY -0.00162 133 4ZZ -0.00654 134 4XY 0.00754 135 4XZ 0.00382 136 4YZ 0.00628 137 17 C 1S 1.99197 138 2S 0.70231 139 2PX 0.66077 140 2PY 0.74644 141 2PZ 0.67728 142 3S 0.50065 143 3PX 0.30132 144 3PY 0.20194 145 3PZ 0.31647 146 4XX -0.00998 147 4YY 0.00140 148 4ZZ -0.00732 149 4XY 0.00900 150 4XZ 0.00562 151 4YZ 0.00981 152 18 H 1S 0.53332 153 2S 0.35119 154 19 C 1S 1.99197 155 2S 0.70230 156 2PX 0.66079 157 2PY 0.74643 158 2PZ 0.67727 159 3S 0.50063 160 3PX 0.30130 161 3PY 0.20192 162 3PZ 0.31653 163 4XX -0.00998 164 4YY 0.00140 165 4ZZ -0.00732 166 4XY 0.00900 167 4XZ 0.00562 168 4YZ 0.00981 169 20 H 1S 0.53332 170 2S 0.35120 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70873 174 2PY 0.51737 175 2PZ 0.73268 176 3S 0.47410 177 3PX 0.23617 178 3PY 0.10667 179 3PZ 0.25027 180 4XX 0.01194 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01628 186 22 H 1S 0.53862 187 2S 0.30639 188 23 H 1S 0.53905 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029699 -0.023847 0.159173 -0.031307 -0.011941 0.001797 2 C -0.023847 5.029810 -0.011968 0.001796 0.159251 -0.031369 3 C 0.159173 -0.011968 4.956367 0.382438 0.452908 -0.039906 4 H -0.031307 0.001796 0.382438 0.551257 -0.039914 -0.001045 5 C -0.011941 0.159251 0.452908 -0.039914 4.956551 0.382454 6 H 0.001797 -0.031369 -0.039906 -0.001045 0.382454 0.551311 7 H 0.000207 0.363139 0.001872 -0.000049 -0.014298 -0.001373 8 H 0.363148 0.000206 -0.014281 -0.001369 0.001869 -0.000049 9 C -0.035367 0.375279 -0.018649 0.000292 -0.009683 0.001370 10 H 0.001752 -0.034016 0.001402 -0.000069 -0.012463 0.000688 11 H 0.002049 -0.038336 0.000377 0.000006 0.002677 -0.000098 12 C 0.375298 -0.035378 -0.009639 0.001368 -0.018632 0.000292 13 H -0.033982 0.001754 -0.012424 0.000684 0.001399 -0.000069 14 H -0.038366 0.002048 0.002673 -0.000098 0.000377 0.000006 15 O -0.021085 -0.000630 0.209203 -0.037962 -0.032248 0.002414 16 O -0.000633 -0.021080 -0.032243 0.002416 0.209151 -0.037961 17 C 0.511340 -0.044476 -0.034410 -0.006338 -0.032986 0.002518 18 H -0.053712 0.006254 0.001183 0.000553 -0.000002 0.000003 19 C -0.044526 0.511261 -0.033013 0.002522 -0.034487 -0.006350 20 H 0.006254 -0.053712 -0.000002 0.000003 0.001183 0.000552 21 C 0.000314 0.000315 -0.052123 0.005574 -0.052130 0.005571 22 H -0.000132 -0.000132 0.003054 0.000111 0.003053 0.000111 23 H 0.000909 0.000910 0.005197 -0.000368 0.005199 -0.000368 7 8 9 10 11 12 1 C 0.000207 0.363148 -0.035367 0.001752 0.002049 0.375298 2 C 0.363139 0.000206 0.375279 -0.034016 -0.038336 -0.035378 3 C 0.001872 -0.014281 -0.018649 0.001402 0.000377 -0.009639 4 H -0.000049 -0.001369 0.000292 -0.000069 0.000006 0.001368 5 C -0.014298 0.001869 -0.009683 -0.012463 0.002677 -0.018632 6 H -0.001373 -0.000049 0.001370 0.000688 -0.000098 0.000292 7 H 0.610299 -0.000004 -0.049997 -0.000699 -0.000814 0.005445 8 H -0.000004 0.610268 0.005445 -0.000175 -0.000125 -0.049998 9 C -0.049997 0.005445 5.061590 0.352018 0.372516 0.339167 10 H -0.000699 -0.000175 0.352018 0.608674 -0.040772 -0.030474 11 H -0.000814 -0.000125 0.372516 -0.040772 0.604329 -0.032921 12 C 0.005445 -0.049998 0.339167 -0.030474 -0.032921 5.061436 13 H -0.000175 -0.000709 -0.030483 -0.014021 0.004661 0.352034 14 H -0.000125 -0.000806 -0.032929 0.004663 -0.013181 0.372534 15 O -0.000023 0.001403 0.001086 -0.000047 -0.000035 -0.007125 16 O 0.001399 -0.000023 -0.007185 0.016372 0.000098 0.001089 17 C 0.007153 -0.041432 -0.030721 0.000942 0.002113 -0.021567 18 H -0.000136 -0.007465 -0.000187 0.000016 0.000006 0.005456 19 C -0.041426 0.007153 -0.021553 0.003919 -0.006111 -0.030721 20 H -0.007466 -0.000136 0.005455 -0.000192 -0.000043 -0.000187 21 C -0.000094 -0.000094 -0.000421 -0.000782 -0.000022 -0.000422 22 H 0.000001 0.000001 0.000098 0.000316 -0.000002 0.000098 23 H 0.000011 0.000011 0.000557 -0.001633 0.000046 0.000550 13 14 15 16 17 18 1 C -0.033982 -0.038366 -0.021085 -0.000633 0.511340 -0.053712 2 C 0.001754 0.002048 -0.000630 -0.021080 -0.044476 0.006254 3 C -0.012424 0.002673 0.209203 -0.032243 -0.034410 0.001183 4 H 0.000684 -0.000098 -0.037962 0.002416 -0.006338 0.000553 5 C 0.001399 0.000377 -0.032248 0.209151 -0.032986 -0.000002 6 H -0.000069 0.000006 0.002414 -0.037961 0.002518 0.000003 7 H -0.000175 -0.000125 -0.000023 0.001399 0.007153 -0.000136 8 H -0.000709 -0.000806 0.001403 -0.000023 -0.041432 -0.007465 9 C -0.030483 -0.032929 0.001086 -0.007185 -0.030721 -0.000187 10 H -0.014021 0.004663 -0.000047 0.016372 0.000942 0.000016 11 H 0.004661 -0.013181 -0.000035 0.000098 0.002113 0.000006 12 C 0.352034 0.372534 -0.007125 0.001089 -0.021567 0.005456 13 H 0.608732 -0.040778 0.016315 -0.000047 0.003920 -0.000192 14 H -0.040778 0.604339 0.000096 -0.000035 -0.006124 -0.000043 15 O 0.016315 0.000096 8.238468 -0.040238 0.001071 -0.000032 16 O -0.000047 -0.000035 -0.040238 8.238536 0.000992 0.000002 17 C 0.003920 -0.006124 0.001071 0.000992 4.926626 0.368703 18 H -0.000192 -0.000043 -0.000032 0.000002 0.368703 0.622235 19 C 0.000942 0.002117 0.000993 0.001074 0.551208 -0.050676 20 H 0.000016 0.000006 0.000002 -0.000032 -0.050667 -0.007451 21 C -0.000776 -0.000022 0.246438 0.246447 -0.000147 0.000000 22 H 0.000315 -0.000002 -0.037515 -0.037515 0.000013 0.000000 23 H -0.001629 0.000047 -0.047755 -0.047750 -0.000070 0.000000 19 20 21 22 23 1 C -0.044526 0.006254 0.000314 -0.000132 0.000909 2 C 0.511261 -0.053712 0.000315 -0.000132 0.000910 3 C -0.033013 -0.000002 -0.052123 0.003054 0.005197 4 H 0.002522 0.000003 0.005574 0.000111 -0.000368 5 C -0.034487 0.001183 -0.052130 0.003053 0.005199 6 H -0.006350 0.000552 0.005571 0.000111 -0.000368 7 H -0.041426 -0.007466 -0.000094 0.000001 0.000011 8 H 0.007153 -0.000136 -0.000094 0.000001 0.000011 9 C -0.021553 0.005455 -0.000421 0.000098 0.000557 10 H 0.003919 -0.000192 -0.000782 0.000316 -0.001633 11 H -0.006111 -0.000043 -0.000022 -0.000002 0.000046 12 C -0.030721 -0.000187 -0.000422 0.000098 0.000550 13 H 0.000942 0.000016 -0.000776 0.000315 -0.001629 14 H 0.002117 0.000006 -0.000022 -0.000002 0.000047 15 O 0.000993 0.000002 0.246438 -0.037515 -0.047755 16 O 0.001074 -0.000032 0.246447 -0.037515 -0.047750 17 C 0.551208 -0.050667 -0.000147 0.000013 -0.000070 18 H -0.050676 -0.007451 0.000000 0.000000 0.000000 19 C 4.926831 0.368708 -0.000148 0.000013 -0.000070 20 H 0.368708 0.622227 0.000000 0.000000 0.000000 21 C -0.000148 0.000000 4.680539 0.364833 0.357221 22 H 0.000013 0.000000 0.364833 0.610337 -0.062043 23 H -0.000070 0.000000 0.357221 -0.062043 0.641546 Mulliken charges: 1 1 C -0.157041 2 C -0.157080 3 C 0.082812 4 H 0.169499 5 C 0.082713 6 H 0.169500 7 H 0.127152 8 H 0.127163 9 C -0.277697 10 H 0.144579 11 H 0.143579 12 C -0.277702 13 H 0.144511 14 H 0.143601 15 O -0.492793 16 O -0.492836 17 C -0.107661 18 H 0.115486 19 C -0.107663 20 H 0.115480 21 C 0.199928 22 H 0.154988 23 H 0.149480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029878 2 C -0.029927 3 C 0.252311 5 C 0.252213 9 C 0.010462 12 C 0.010411 15 O -0.492793 16 O -0.492836 17 C 0.007825 19 C 0.007817 21 C 0.504396 APT charges: 1 1 C -0.592791 2 C -0.592998 3 C -0.365179 4 H 0.517997 5 C -0.365343 6 H 0.518021 7 H 0.460253 8 H 0.460128 9 C -0.861175 10 H 0.334945 11 H 0.546141 12 C -0.861404 13 H 0.335061 14 H 0.546116 15 O -0.345419 16 O -0.345542 17 C -0.484240 18 H 0.584566 19 C -0.484407 20 H 0.584565 21 C -0.539743 22 H 0.630670 23 H 0.319778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132663 2 C -0.132745 3 C 0.152818 5 C 0.152678 9 C 0.019911 12 C 0.019773 15 O -0.345419 16 O -0.345542 17 C 0.100326 19 C 0.100159 21 C 0.410705 Electronic spatial extent (au): = 1390.8396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3098 Y= -0.0002 Z= -0.2096 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1590 ZZ= -61.7281 XY= 0.0004 XZ= 2.6008 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2768 YY= -1.5771 ZZ= 2.8539 XY= 0.0004 XZ= 2.6008 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8750 YYY= -0.0026 ZZZ= -2.9529 XYY= -5.2683 XXY= -0.0024 XXZ= 1.4975 XZZ= 3.9440 YZZ= 0.0002 YYZ= -5.0909 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5823 YYYY= -454.7137 ZZZZ= -407.1540 XXXY= 0.0065 XXXZ= 19.5278 YYYX= 0.0007 YYYZ= 0.0008 ZZZX= -0.3743 ZZZY= -0.0007 XXYY= -253.5475 XXZZ= -216.4328 YYZZ= -137.9496 XXYZ= 0.0035 YYXZ= 3.5036 ZZXY= -0.0050 N-N= 6.604938080902D+02 E-N=-2.486041606883D+03 KE= 4.958095836717D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170431 29.026876 2 O -19.170417 29.026922 3 O -10.293243 15.889666 4 O -10.241242 15.882510 5 O -10.240715 15.893947 6 O -10.188204 15.891114 7 O -10.188175 15.885373 8 O -10.180515 15.882673 9 O -10.180318 15.889276 10 O -10.166797 15.876191 11 O -10.166284 15.886104 12 O -1.088067 2.283540 13 O -0.999374 2.767627 14 O -0.835093 1.394707 15 O -0.760563 1.677533 16 O -0.734136 1.497486 17 O -0.732318 1.513683 18 O -0.641312 1.900768 19 O -0.612377 1.610830 20 O -0.599429 1.542400 21 O -0.587126 1.401542 22 O -0.527546 1.247027 23 O -0.511452 1.103853 24 O -0.493562 1.049669 25 O -0.470960 1.359537 26 O -0.443155 1.027508 27 O -0.442914 1.608649 28 O -0.434982 1.690281 29 O -0.406473 1.392608 30 O -0.399573 1.219015 31 O -0.388398 1.812009 32 O -0.385883 1.222979 33 O -0.372169 1.422958 34 O -0.355795 1.385140 35 O -0.347148 2.473729 36 O -0.324462 1.482063 37 O -0.317520 1.405754 38 O -0.313665 1.774289 39 O -0.279432 1.502775 40 O -0.202605 1.352199 41 O -0.183889 1.751980 42 V 0.000754 1.510874 43 V 0.017740 1.637673 44 V 0.080531 0.954770 45 V 0.107046 1.041483 46 V 0.113922 1.991151 47 V 0.120970 0.961769 48 V 0.125974 1.513976 49 V 0.132779 1.334339 50 V 0.144525 1.274280 51 V 0.146383 1.253938 52 V 0.164490 1.924869 53 V 0.168400 1.646819 54 V 0.175844 1.299262 55 V 0.191583 1.262864 56 V 0.192292 1.997645 57 V 0.203077 1.233032 58 V 0.228791 1.228683 59 V 0.235355 1.167194 60 V 0.242930 1.427146 61 V 0.252965 1.464789 62 V 0.309593 1.689192 63 V 0.313833 1.508003 64 V 0.327893 1.919407 65 V 0.358482 2.545088 66 V 0.437456 1.981417 67 V 0.471546 1.808858 68 V 0.475876 1.813551 69 V 0.493254 1.677333 70 V 0.513309 2.067243 71 V 0.522666 1.955031 72 V 0.542361 2.475969 73 V 0.544413 1.920399 74 V 0.552831 1.951949 75 V 0.561832 2.277247 76 V 0.574667 2.142502 77 V 0.605508 2.269481 78 V 0.618982 1.980471 79 V 0.636759 1.989847 80 V 0.646213 2.490666 81 V 0.677819 2.473478 82 V 0.688258 2.500700 83 V 0.708621 2.479265 84 V 0.722655 2.481150 85 V 0.745059 2.569265 86 V 0.771387 2.527191 87 V 0.778592 2.228236 88 V 0.801057 2.668626 89 V 0.807656 2.458763 90 V 0.816164 2.574944 91 V 0.834033 2.514547 92 V 0.850867 2.703501 93 V 0.851657 2.261198 94 V 0.856983 2.778631 95 V 0.881754 2.806314 96 V 0.882722 2.627048 97 V 0.888650 2.727430 98 V 0.893894 2.460871 99 V 0.896026 2.577756 100 V 0.914022 2.683257 101 V 0.924708 2.584157 102 V 0.941914 2.582485 103 V 0.952599 2.695460 104 V 1.007934 2.239663 105 V 1.014772 2.432096 106 V 1.026735 2.835659 107 V 1.038008 2.336763 108 V 1.097696 3.175709 109 V 1.098675 2.942330 110 V 1.129621 2.461132 111 V 1.187399 2.701512 112 V 1.188684 3.036998 113 V 1.223302 2.411606 114 V 1.236752 2.496608 115 V 1.281798 2.619770 116 V 1.292357 2.575806 117 V 1.378388 2.658372 118 V 1.379713 2.833254 119 V 1.428263 2.612362 120 V 1.444547 2.590217 121 V 1.450979 2.633004 122 V 1.482584 2.611943 123 V 1.502814 2.854392 124 V 1.518732 2.815019 125 V 1.531068 2.760491 126 V 1.622158 2.793509 127 V 1.647169 2.765086 128 V 1.665522 2.877791 129 V 1.713940 2.911214 130 V 1.736671 2.905713 131 V 1.771956 2.929410 132 V 1.775581 3.074864 133 V 1.795627 3.099277 134 V 1.855901 3.223961 135 V 1.862709 3.107513 136 V 1.899386 3.317162 137 V 1.915623 3.229766 138 V 1.931454 3.860500 139 V 1.969229 3.391579 140 V 1.987813 3.402588 141 V 1.994000 3.617035 142 V 2.005450 3.415644 143 V 2.027535 3.666271 144 V 2.032397 3.533175 145 V 2.057506 3.452195 146 V 2.104172 3.470873 147 V 2.128666 3.541034 148 V 2.158819 3.709586 149 V 2.163784 3.695728 150 V 2.218096 3.479308 151 V 2.240137 3.498086 152 V 2.258285 3.596339 153 V 2.270219 3.523025 154 V 2.304322 3.965356 155 V 2.314299 3.629782 156 V 2.320767 3.612457 157 V 2.385391 3.744493 158 V 2.409795 3.825844 159 V 2.411491 3.714501 160 V 2.445143 3.898490 161 V 2.457703 3.856432 162 V 2.484091 3.900962 163 V 2.525418 3.951389 164 V 2.547689 4.030305 165 V 2.595605 4.300080 166 V 2.629181 4.422943 167 V 2.673304 4.227647 168 V 2.691289 4.250820 169 V 2.698573 4.367734 170 V 2.704156 4.335544 171 V 2.737016 4.261346 172 V 2.756514 4.301583 173 V 2.833978 4.415612 174 V 2.849181 4.641519 175 V 2.859971 4.635460 176 V 2.945375 4.770586 177 V 3.118511 4.888200 178 V 3.142340 4.867296 179 V 4.014549 10.856207 180 V 4.145326 10.684675 181 V 4.149625 10.153381 182 V 4.251748 10.325525 183 V 4.276338 10.302990 184 V 4.373858 10.565017 185 V 4.412390 10.414652 186 V 4.468021 10.422369 187 V 4.512089 10.458743 188 V 4.677909 10.784233 189 V 4.941049 11.865224 Total kinetic energy from orbitals= 4.958095836717D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.527 -0.010 175.133 1.186 -0.026 128.420 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019868339 -0.001087712 -0.007036293 2 6 -0.019828101 0.001091146 -0.007024939 3 6 -0.001331101 0.021273966 0.022401056 4 1 -0.003569300 -0.005358634 -0.009576214 5 6 -0.001334612 -0.021292011 0.022360958 6 1 -0.003595429 0.005371564 -0.009565074 7 1 0.004466442 -0.000251996 0.000203515 8 1 0.004481248 0.000273222 0.000208290 9 6 -0.000890010 -0.008983531 0.012544325 10 1 0.008488746 0.000251066 -0.003090566 11 1 -0.004645245 0.001714476 -0.004546186 12 6 -0.000863862 0.008959620 0.012559720 13 1 0.008469436 -0.000234592 -0.003105582 14 1 -0.004665228 -0.001707914 -0.004542336 15 8 -0.007543701 -0.017449648 -0.001520001 16 8 -0.007532103 0.017453141 -0.001534420 17 6 0.018765450 -0.018700864 0.000385673 18 1 -0.000351204 0.000822204 -0.002240717 19 6 0.018772680 0.018681988 0.000431147 20 1 -0.000347826 -0.000820076 -0.002243267 21 6 0.021058041 0.000004456 -0.021557295 22 1 -0.000671585 0.000002737 0.008317799 23 1 -0.007464395 -0.000012609 -0.001829593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022401056 RMS 0.010085069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015350386 RMS 0.003645907 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04194 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18886 0.23093 0.23917 0.25540 Eigenvalues --- 0.26084 0.27580 0.28273 0.29851 0.30384 Eigenvalues --- 0.31018 0.32084 0.33255 0.33975 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40716 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.55218 -0.55200 -0.18646 0.18632 0.13887 D59 R10 D50 D52 D48 1 -0.13871 0.13838 -0.11768 0.11762 -0.11479 RFO step: Lambda0=4.451622408D-03 Lambda=-1.42211310D-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)= 0.03189339 RMS(Int)= 0.00050400 Iteration 2 RMS(Cart)= 0.00052603 RMS(Int)= 0.00021428 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05300 0.00075 0.00000 0.17488 0.17505 4.22805 R2 2.05897 -0.00041 0.00000 -0.00083 -0.00083 2.05813 R3 2.84861 0.00305 0.00000 0.00835 0.00848 2.85709 R4 2.62792 0.01535 0.00000 -0.00354 -0.00379 2.62413 R5 4.05144 0.00078 0.00000 0.17541 0.17558 4.22702 R6 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R7 2.84864 0.00305 0.00000 0.00833 0.00845 2.85709 R8 2.62805 0.01534 0.00000 -0.00361 -0.00385 2.62419 R9 2.02844 0.00230 0.00000 0.00380 0.00380 2.03224 R10 2.64722 0.00409 0.00000 -0.01753 -0.01698 2.63024 R11 2.66893 -0.00856 0.00000 -0.02606 -0.02626 2.64268 R12 2.02850 0.00229 0.00000 0.00377 0.00377 2.03227 R13 2.66912 -0.00858 0.00000 -0.02615 -0.02635 2.64277 R14 2.09496 -0.00749 0.00000 -0.01618 -0.01603 2.07893 R15 2.09783 -0.00669 0.00000 -0.01455 -0.01455 2.08328 R16 2.91206 0.00338 0.00000 0.02073 0.02066 2.93271 R17 4.29186 0.00202 0.00000 0.05758 0.05764 4.34950 R18 2.09492 -0.00748 0.00000 -0.01615 -0.01600 2.07892 R19 2.09788 -0.00670 0.00000 -0.01458 -0.01458 2.08330 R20 4.29141 0.00202 0.00000 0.05756 0.05762 4.34903 R21 2.74458 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R22 2.74456 -0.01321 0.00000 -0.03744 -0.03749 2.70707 R23 2.05102 0.00172 0.00000 0.00359 0.00359 2.05460 R24 2.65755 -0.01366 0.00000 -0.00165 -0.00217 2.65537 R25 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R26 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R27 2.07407 -0.00233 0.00000 -0.00113 -0.00140 2.07267 A1 1.71068 0.00004 0.00000 0.00506 0.00557 1.71625 A2 1.69728 -0.00308 0.00000 -0.03394 -0.03401 1.66327 A3 1.66890 0.00668 0.00000 0.03127 0.03104 1.69994 A4 2.00373 0.00024 0.00000 0.01004 0.00999 2.01372 A5 2.10647 -0.00134 0.00000 -0.01239 -0.01281 2.09366 A6 2.09756 -0.00052 0.00000 0.00064 0.00114 2.09870 A7 1.71096 0.00004 0.00000 0.00498 0.00548 1.71644 A8 1.69715 -0.00309 0.00000 -0.03401 -0.03407 1.66308 A9 1.66932 0.00668 0.00000 0.03118 0.03096 1.70027 A10 2.00364 0.00024 0.00000 0.01007 0.01002 2.01366 A11 2.10628 -0.00135 0.00000 -0.01235 -0.01276 2.09352 A12 2.09760 -0.00051 0.00000 0.00067 0.00117 2.09876 A13 1.53303 0.00302 0.00000 0.00490 0.00423 1.53727 A14 1.88072 -0.00062 0.00000 -0.00863 -0.00857 1.87214 A15 1.79123 0.00538 0.00000 0.01991 0.01976 1.81099 A16 2.30126 -0.00511 0.00000 -0.03762 -0.03741 2.26385 A17 1.94082 0.00392 0.00000 0.03395 0.03386 1.97467 A18 1.90606 -0.00243 0.00000 -0.00157 -0.00172 1.90434 A19 1.88108 -0.00064 0.00000 -0.00874 -0.00869 1.87240 A20 1.53312 0.00304 0.00000 0.00489 0.00422 1.53734 A21 1.79144 0.00538 0.00000 0.01989 0.01974 1.81118 A22 2.30108 -0.00511 0.00000 -0.03754 -0.03733 2.26374 A23 1.90589 -0.00243 0.00000 -0.00152 -0.00167 1.90422 A24 1.94081 0.00391 0.00000 0.03390 0.03381 1.97462 A25 1.91818 -0.00016 0.00000 0.00339 0.00378 1.92196 A26 1.88380 0.00038 0.00000 -0.00510 -0.00514 1.87866 A27 1.96879 -0.00115 0.00000 -0.00092 -0.00128 1.96750 A28 1.84593 -0.00035 0.00000 -0.00169 -0.00182 1.84411 A29 1.93024 0.00093 0.00000 0.00721 0.00702 1.93727 A30 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A31 2.14628 -0.00066 0.00000 0.00478 0.00492 2.15120 A32 1.96887 -0.00115 0.00000 -0.00093 -0.00129 1.96758 A33 1.91842 -0.00015 0.00000 0.00332 0.00371 1.92214 A34 1.88359 0.00038 0.00000 -0.00504 -0.00508 1.87851 A35 1.93017 0.00093 0.00000 0.00724 0.00705 1.93723 A36 1.91219 0.00039 0.00000 -0.00329 -0.00301 1.90918 A37 1.84594 -0.00035 0.00000 -0.00171 -0.00184 1.84410 A38 2.14633 -0.00067 0.00000 0.00478 0.00492 2.15125 A39 1.87451 0.00011 0.00000 -0.00453 -0.00453 1.86998 A40 1.87454 0.00012 0.00000 -0.00452 -0.00452 1.87002 A41 2.11456 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A42 2.05846 -0.00022 0.00000 0.00589 0.00565 2.06412 A43 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A44 2.05848 -0.00022 0.00000 0.00589 0.00566 2.06414 A45 2.11452 -0.00009 0.00000 -0.00847 -0.00856 2.10596 A46 2.09701 -0.00005 0.00000 -0.00223 -0.00239 2.09462 A47 1.86178 0.00452 0.00000 0.01073 0.01079 1.87257 A48 1.88857 0.00115 0.00000 0.01766 0.01730 1.90587 A49 1.89774 -0.00030 0.00000 0.00787 0.00763 1.90537 A50 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A51 1.89791 -0.00030 0.00000 0.00782 0.00759 1.90549 A52 2.02291 -0.00537 0.00000 -0.05676 -0.05656 1.96634 A53 1.07261 -0.00008 0.00000 -0.00573 -0.00592 1.06669 A54 1.81200 -0.00011 0.00000 -0.00100 -0.00102 1.81098 A55 1.81304 -0.00011 0.00000 -0.00115 -0.00117 1.81187 D1 0.81789 0.00211 0.00000 0.01879 0.01892 0.83681 D2 -3.13440 -0.00234 0.00000 -0.02202 -0.02171 3.12708 D3 -1.12375 -0.00284 0.00000 -0.01807 -0.01806 -1.14182 D4 2.84985 0.00169 0.00000 0.02275 0.02296 2.87281 D5 -1.10244 -0.00276 0.00000 -0.01807 -0.01767 -1.12011 D6 0.90821 -0.00326 0.00000 -0.01412 -0.01403 0.89418 D7 -1.31363 0.00196 0.00000 0.02339 0.02345 -1.29018 D8 1.01726 -0.00249 0.00000 -0.01743 -0.01718 1.00009 D9 3.02791 -0.00299 0.00000 -0.01347 -0.01353 3.01438 D10 1.17287 0.00265 0.00000 0.02746 0.02703 1.19990 D11 -0.99011 0.00238 0.00000 0.01621 0.01596 -0.97415 D12 -2.99533 0.00267 0.00000 0.01927 0.01899 -2.97634 D13 2.95893 0.00121 0.00000 0.01848 0.01833 2.97726 D14 0.79595 0.00094 0.00000 0.00723 0.00726 0.80321 D15 -1.20927 0.00123 0.00000 0.01029 0.01029 -1.19898 D16 -0.58723 -0.00322 0.00000 0.01129 0.01110 -0.57613 D17 -2.75021 -0.00348 0.00000 0.00004 0.00003 -2.75018 D18 1.52775 -0.00319 0.00000 0.00310 0.00306 1.53082 D19 1.80817 0.00098 0.00000 -0.02042 -0.02028 1.78790 D20 -1.15988 0.00333 0.00000 0.01109 0.01139 -1.14849 D21 0.01418 -0.00297 0.00000 -0.04324 -0.04311 -0.02892 D22 -2.95388 -0.00062 0.00000 -0.01173 -0.01144 -2.96531 D23 -2.69891 0.00134 0.00000 -0.04104 -0.04102 -2.73993 D24 0.61622 0.00369 0.00000 -0.00954 -0.00936 0.60687 D25 3.13523 0.00233 0.00000 0.02194 0.02163 -3.12632 D26 -0.81713 -0.00211 0.00000 -0.01883 -0.01895 -0.83608 D27 1.12453 0.00284 0.00000 0.01799 0.01798 1.14252 D28 1.10334 0.00275 0.00000 0.01800 0.01760 1.12094 D29 -2.84902 -0.00169 0.00000 -0.02277 -0.02298 -2.87200 D30 -0.90736 0.00326 0.00000 0.01404 0.01395 -0.89341 D31 -1.01646 0.00248 0.00000 0.01737 0.01712 -0.99935 D32 1.31436 -0.00196 0.00000 -0.02340 -0.02347 1.29089 D33 -3.02716 0.00299 0.00000 0.01341 0.01347 -3.01369 D34 0.98916 -0.00238 0.00000 -0.01609 -0.01584 0.97332 D35 2.99436 -0.00267 0.00000 -0.01912 -0.01884 2.97551 D36 -1.17367 -0.00264 0.00000 -0.02735 -0.02693 -1.20060 D37 -0.79714 -0.00094 0.00000 -0.00699 -0.00702 -0.80415 D38 1.20806 -0.00123 0.00000 -0.01002 -0.01002 1.19804 D39 -2.95996 -0.00120 0.00000 -0.01825 -0.01810 -2.97807 D40 2.74968 0.00349 0.00000 -0.00005 -0.00004 2.74964 D41 -1.52830 0.00320 0.00000 -0.00308 -0.00305 -1.53135 D42 0.58686 0.00322 0.00000 -0.01131 -0.01113 0.57573 D43 1.15995 -0.00334 0.00000 -0.01120 -0.01150 1.14845 D44 -1.80813 -0.00098 0.00000 0.02036 0.02022 -1.78791 D45 2.95449 0.00061 0.00000 0.01147 0.01118 2.96567 D46 -0.01359 0.00297 0.00000 0.04302 0.04290 0.02931 D47 -0.61628 -0.00369 0.00000 0.00955 0.00937 -0.60691 D48 2.69883 -0.00134 0.00000 0.04110 0.04108 2.73991 D49 -0.00043 0.00000 0.00000 0.00004 0.00004 -0.00039 D50 -1.80743 -0.00098 0.00000 0.02216 0.02184 -1.78559 D51 1.93331 0.00478 0.00000 0.01808 0.01783 1.95114 D52 1.80618 0.00098 0.00000 -0.02196 -0.02165 1.78453 D53 -0.00082 0.00000 0.00000 0.00015 0.00015 -0.00067 D54 -2.54326 0.00576 0.00000 -0.00392 -0.00386 -2.54712 D55 -1.93383 -0.00478 0.00000 -0.01807 -0.01781 -1.95164 D56 2.54236 -0.00576 0.00000 0.00405 0.00399 2.54635 D57 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D58 -1.95576 -0.00009 0.00000 0.01344 0.01341 -1.94235 D59 2.71119 -0.00650 0.00000 -0.00810 -0.00835 2.70285 D60 0.03644 0.00082 0.00000 0.01264 0.01256 0.04900 D61 1.95634 0.00008 0.00000 -0.01353 -0.01350 1.94285 D62 -0.03631 -0.00082 0.00000 -0.01261 -0.01253 -0.04883 D63 -2.71043 0.00651 0.00000 0.00798 0.00823 -2.70220 D64 -1.72194 0.00041 0.00000 -0.02542 -0.02544 -1.74737 D65 2.53208 0.00023 0.00000 -0.02019 -0.02029 2.51180 D66 0.46316 -0.00052 0.00000 -0.01907 -0.01932 0.44383 D67 0.00026 0.00000 0.00000 0.00002 0.00003 0.00028 D68 2.15674 -0.00034 0.00000 0.00915 0.00930 2.16604 D69 -2.09839 0.00000 0.00000 0.00931 0.00936 -2.08903 D70 -2.15591 0.00034 0.00000 -0.00916 -0.00932 -2.16522 D71 0.00058 0.00000 0.00000 -0.00004 -0.00004 0.00054 D72 2.02863 0.00034 0.00000 0.00012 0.00002 2.02865 D73 2.09916 0.00000 0.00000 -0.00934 -0.00938 2.08978 D74 -2.02754 -0.00035 0.00000 -0.00021 -0.00011 -2.02765 D75 0.00051 0.00000 0.00000 -0.00005 -0.00005 0.00047 D76 -0.50845 0.00079 0.00000 0.02375 0.02389 -0.48457 D77 1.21028 0.00070 0.00000 0.02198 0.02208 1.23237 D78 1.72115 -0.00041 0.00000 0.02546 0.02548 1.74663 D79 -0.46418 0.00052 0.00000 0.01915 0.01940 -0.44478 D80 -2.53300 -0.00023 0.00000 0.02026 0.02036 -2.51264 D81 0.50893 -0.00079 0.00000 -0.02379 -0.02393 0.48500 D82 -1.20809 -0.00071 0.00000 -0.02226 -0.02236 -1.23044 D83 -0.05757 -0.00153 0.00000 -0.02044 -0.02048 -0.07805 D84 -2.08602 -0.00575 0.00000 -0.05527 -0.05559 -2.14161 D85 1.98642 0.00038 0.00000 -0.00152 -0.00161 1.98481 D86 0.05752 0.00152 0.00000 0.02043 0.02047 0.07799 D87 2.08599 0.00575 0.00000 0.05526 0.05558 2.14156 D88 -1.98636 -0.00038 0.00000 0.00148 0.00157 -1.98479 D89 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D90 2.97000 -0.00233 0.00000 -0.03189 -0.03215 2.93785 D91 -2.96976 0.00233 0.00000 0.03183 0.03210 -2.93766 D92 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D93 -1.56512 -0.00245 0.00000 -0.00738 -0.00733 -1.57245 D94 -0.45671 -0.00257 0.00000 -0.01368 -0.01382 -0.47054 D95 0.45568 0.00258 0.00000 0.01384 0.01398 0.46966 D96 1.56408 0.00246 0.00000 0.00754 0.00749 1.57157 D97 2.58692 0.00006 0.00000 0.00321 0.00331 2.59023 D98 -2.58786 -0.00006 0.00000 -0.00309 -0.00319 -2.59104 Item Value Threshold Converged? Maximum Force 0.015350 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121721 0.001800 NO RMS Displacement 0.031896 0.001200 NO Predicted change in Energy=-4.908111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135117 1.360171 0.108350 2 6 0 1.135072 -1.360214 0.107034 3 6 0 -0.689492 0.696129 -1.003289 4 1 0 -0.419057 1.383280 -1.785088 5 6 0 -0.689439 -0.695736 -1.003412 6 1 0 -0.419447 -1.382649 -1.785594 7 1 0 0.999197 -2.436003 0.004945 8 1 0 0.998832 2.435976 0.007128 9 6 0 0.709935 -0.776651 1.435409 10 1 0 -0.275815 -1.170840 1.723814 11 1 0 1.412767 -1.143181 2.201580 12 6 0 0.710183 0.775274 1.436202 13 1 0 -0.275296 1.169439 1.725546 14 1 0 1.413510 1.140737 2.202444 15 8 0 -1.746861 1.153857 -0.210760 16 8 0 -1.746774 -1.153541 -0.210792 17 6 0 2.072452 0.702952 -0.677625 18 1 0 2.656603 1.247132 -1.415694 19 6 0 2.072483 -0.702211 -0.678256 20 1 0 2.656714 -1.245705 -1.416761 21 6 0 -2.384033 0.000123 0.350519 22 1 0 -3.445329 0.000076 0.067487 23 1 0 -2.236492 0.000189 1.437360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720386 0.000000 3 C 2.237385 2.964860 0.000000 4 H 2.449714 3.677254 1.075417 0.000000 5 C 2.965093 2.236842 1.391864 2.237505 0.000000 6 H 3.677874 2.449300 2.237463 2.765929 1.075432 7 H 3.800013 1.089130 3.698439 4.450009 2.626177 8 H 1.089117 3.799948 2.626490 2.516072 3.698523 9 C 2.551054 1.511908 3.174070 4.038753 2.812942 10 H 3.317601 2.154169 3.330735 4.342400 2.799031 11 H 3.274977 2.123992 4.251322 5.062816 3.858945 12 C 1.511908 2.550986 2.813622 3.467212 3.174040 13 H 2.154290 3.317810 2.800379 3.520078 3.331307 14 H 2.123885 3.274604 3.859666 4.395172 4.251181 15 O 2.906922 3.837588 1.398444 2.072246 2.273199 16 O 3.837434 2.906675 2.273142 3.267522 1.398495 17 C 1.388629 2.398129 2.781086 2.810149 3.112958 18 H 2.156480 3.381126 3.416143 3.100754 3.891106 19 C 2.398088 1.388664 3.112797 3.432510 2.781004 20 H 3.381096 2.156492 3.890858 4.062954 3.416148 21 C 3.780581 3.780728 2.277869 3.214820 2.277937 22 H 4.778285 4.778286 3.037381 3.808360 3.037418 23 H 3.870862 3.871422 2.972256 3.949706 2.972382 6 7 8 9 10 6 H 0.000000 7 H 2.515578 0.000000 8 H 4.450535 4.871979 0.000000 9 C 3.466640 2.209829 3.527665 0.000000 10 H 3.518727 2.486122 4.192954 1.100121 0.000000 11 H 4.394532 2.582176 4.218688 1.102422 1.755088 12 C 4.038894 3.527652 2.209864 1.551926 2.200517 13 H 4.343044 4.193329 2.486057 2.200483 2.340280 14 H 5.062771 4.218261 2.582443 2.181683 2.902808 15 O 3.267413 4.524871 3.038114 3.531654 3.363149 16 O 2.072266 3.038356 4.524431 2.981181 2.430375 17 C 3.433203 3.386859 2.150563 2.917292 3.846085 18 H 4.063823 4.281435 2.487163 4.001750 4.929724 19 C 2.810499 2.150520 3.386842 2.515881 3.391763 20 H 3.101219 2.487050 4.281450 3.484944 4.297505 21 C 3.214752 4.183345 4.182711 3.369422 2.775190 22 H 3.808122 5.068748 5.068315 4.443054 3.763015 23 H 3.949851 4.296106 4.294874 3.047116 2.301656 11 12 13 14 15 11 H 0.000000 12 C 2.181719 0.000000 13 H 2.902477 1.100115 0.000000 14 H 2.283918 1.102434 1.755084 0.000000 15 O 4.591189 2.982092 2.432083 3.976389 0.000000 16 O 3.975216 3.531225 3.363167 4.590731 2.307399 17 C 3.483276 2.515805 3.391867 2.986748 3.874071 18 H 4.510587 3.484898 4.297611 3.827209 4.566296 19 C 2.987162 2.917149 3.846219 3.482691 4.272111 20 H 3.827572 4.001592 4.929878 4.509913 5.157888 21 C 4.375987 3.369531 2.775747 4.376295 1.432524 22 H 5.427935 4.443263 3.763732 5.428394 2.072058 23 H 3.899798 3.046908 2.301410 3.899835 2.070504 16 17 18 19 20 16 O 0.000000 17 C 4.272117 0.000000 18 H 5.157979 1.087249 0.000000 19 C 3.874137 1.405163 2.164475 0.000000 20 H 4.566570 2.164474 2.492838 1.087245 0.000000 21 C 1.432519 4.627235 5.484756 4.627330 5.484934 22 H 2.072043 5.612052 6.402230 5.612093 6.402335 23 H 2.070585 4.851189 5.799756 4.851439 5.800149 21 22 23 21 C 0.000000 22 H 1.098387 0.000000 23 H 1.096810 1.826975 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 -1.141984 -1.360209 0.091379 2 6 0 -1.142009 1.360176 0.090084 3 6 0 0.698407 -0.696098 -0.993890 4 1 0 0.439270 -1.383252 -1.779504 5 6 0 0.698310 0.695766 -0.994004 6 1 0 0.439577 1.382676 -1.779984 7 1 0 -1.004715 2.435970 -0.010031 8 1 0 -1.004222 -2.436009 -0.007880 9 6 0 -0.736007 0.776617 1.424433 10 1 0 0.245479 1.170835 1.726993 11 1 0 -1.449801 1.143117 2.180417 12 6 0 -0.736215 -0.775309 1.425211 13 1 0 0.245011 -1.169444 1.728700 14 1 0 -1.450481 -1.140801 2.181253 15 8 0 1.744280 -1.153799 -0.186236 16 8 0 1.744118 1.153599 -0.186252 17 6 0 -2.067936 -0.703014 -0.707995 18 1 0 -2.641391 -1.247207 -1.454395 19 6 0 -2.068004 0.702149 -0.708615 20 1 0 -2.641568 1.245630 -1.455445 21 6 0 2.373274 -0.000049 0.384160 22 1 0 3.438531 0.000035 0.116426 23 1 0 2.210113 -0.000128 1.468767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063158 1.0592359 0.9899921 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 656.3024614848 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000001 0.006231 -0.000014 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486814747 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008684742 -0.000587372 -0.003682536 2 6 -0.008659541 0.000583617 -0.003668307 3 6 0.000828135 0.009581511 0.009147572 4 1 -0.001628302 -0.002791370 -0.004262222 5 6 0.000816653 -0.009584404 0.009120206 6 1 -0.001633401 0.002796287 -0.004257979 7 1 0.002388125 -0.000224630 0.000482657 8 1 0.002400176 0.000232423 0.000486622 9 6 0.000208520 -0.002879444 0.004863300 10 1 0.003329516 -0.000533802 -0.001800308 11 1 -0.001507249 0.000584256 -0.001410438 12 6 0.000219365 0.002870614 0.004872010 13 1 0.003320314 0.000542279 -0.001812196 14 1 -0.001516860 -0.000580069 -0.001407039 15 8 -0.004065440 -0.005755464 -0.001396372 16 8 -0.004065095 0.005754221 -0.001400239 17 6 0.008263797 -0.006062483 0.001179410 18 1 -0.000580834 0.000240739 -0.001145717 19 6 0.008268331 0.006055966 0.001193710 20 1 -0.000579307 -0.000239956 -0.001146157 21 6 0.007264990 0.000004815 -0.007844968 22 1 -0.000423450 0.000001655 0.003744218 23 1 -0.003963703 -0.000009390 0.000144771 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584404 RMS 0.004109851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005769252 RMS 0.001410550 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01494 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06464 Eigenvalues --- 0.08240 0.08399 0.08865 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18898 0.23090 0.23914 0.25535 Eigenvalues --- 0.26076 0.27578 0.28269 0.29837 0.30384 Eigenvalues --- 0.31001 0.32083 0.33288 0.33985 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40712 0.40997 0.43291 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55589 0.55574 0.18266 -0.18254 -0.14314 D59 R10 D50 D52 D48 1 0.14301 -0.13454 0.11439 -0.11436 0.11016 RFO step: Lambda0=7.724018461D-04 Lambda=-3.69294387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754092 RMS(Int)= 0.00035404 Iteration 2 RMS(Cart)= 0.00034800 RMS(Int)= 0.00016679 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22805 0.00081 0.00000 0.12799 0.12812 4.35616 R2 2.05813 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R3 2.85709 0.00125 0.00000 0.00511 0.00515 2.86224 R4 2.62413 0.00577 0.00000 -0.00472 -0.00485 2.61928 R5 4.22702 0.00083 0.00000 0.12908 0.12922 4.35624 R6 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R7 2.85709 0.00125 0.00000 0.00508 0.00513 2.86222 R8 2.62419 0.00577 0.00000 -0.00479 -0.00492 2.61927 R9 2.03224 0.00091 0.00000 0.00293 0.00293 2.03517 R10 2.63024 0.00242 0.00000 -0.00819 -0.00777 2.62247 R11 2.64268 -0.00220 0.00000 -0.01143 -0.01142 2.63125 R12 2.03227 0.00090 0.00000 0.00289 0.00289 2.03516 R13 2.64277 -0.00221 0.00000 -0.01153 -0.01153 2.63125 R14 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R15 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R16 2.93271 0.00133 0.00000 0.01204 0.01196 2.94468 R17 4.34950 0.00153 0.00000 0.07383 0.07383 4.42333 R18 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R19 2.08330 -0.00214 0.00000 -0.00677 -0.00677 2.07653 R20 4.34903 0.00153 0.00000 0.07388 0.07388 4.42292 R21 2.70708 -0.00402 0.00000 -0.01499 -0.01510 2.69198 R22 2.70707 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.65537 -0.00455 0.00000 0.00384 0.00357 2.65894 R25 2.05460 0.00059 0.00000 0.00192 0.00192 2.05651 R26 2.07565 -0.00056 0.00000 0.00032 0.00032 2.07597 R27 2.07267 -0.00059 0.00000 0.00198 0.00183 2.07450 A1 1.71625 0.00019 0.00000 0.01646 0.01669 1.73294 A2 1.66327 -0.00130 0.00000 -0.02536 -0.02532 1.63795 A3 1.69994 0.00292 0.00000 0.02270 0.02258 1.72252 A4 2.01372 0.00020 0.00000 0.00479 0.00489 2.01861 A5 2.09366 -0.00069 0.00000 -0.01175 -0.01218 2.08148 A6 2.09870 -0.00030 0.00000 0.00096 0.00119 2.09989 A7 1.71644 0.00018 0.00000 0.01630 0.01653 1.73297 A8 1.66308 -0.00130 0.00000 -0.02543 -0.02539 1.63769 A9 1.70027 0.00292 0.00000 0.02245 0.02232 1.72260 A10 2.01366 0.00020 0.00000 0.00486 0.00496 2.01861 A11 2.09352 -0.00069 0.00000 -0.01165 -0.01207 2.08145 A12 2.09876 -0.00030 0.00000 0.00099 0.00122 2.09999 A13 1.53727 0.00144 0.00000 0.00835 0.00786 1.54513 A14 1.87214 -0.00033 0.00000 -0.00642 -0.00640 1.86574 A15 1.81099 0.00234 0.00000 0.03140 0.03132 1.84231 A16 2.26385 -0.00236 0.00000 -0.03662 -0.03644 2.22741 A17 1.97467 0.00161 0.00000 0.02154 0.02105 1.99572 A18 1.90434 -0.00096 0.00000 -0.00068 -0.00093 1.90341 A19 1.87240 -0.00033 0.00000 -0.00665 -0.00663 1.86576 A20 1.53734 0.00144 0.00000 0.00815 0.00765 1.54498 A21 1.81118 0.00234 0.00000 0.03128 0.03121 1.84239 A22 2.26374 -0.00235 0.00000 -0.03646 -0.03628 2.22746 A23 1.90422 -0.00096 0.00000 -0.00058 -0.00081 1.90341 A24 1.97462 0.00161 0.00000 0.02157 0.02110 1.99572 A25 1.92196 -0.00001 0.00000 -0.00740 -0.00715 1.91481 A26 1.87866 0.00009 0.00000 -0.00034 -0.00038 1.87829 A27 1.96750 -0.00039 0.00000 -0.00010 -0.00028 1.96722 A28 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A29 1.93727 0.00030 0.00000 0.01021 0.01007 1.94734 A30 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A31 2.15120 0.00000 0.00000 0.00523 0.00505 2.15625 A32 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A33 1.92214 -0.00001 0.00000 -0.00751 -0.00726 1.91488 A34 1.87851 0.00009 0.00000 -0.00026 -0.00030 1.87821 A35 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A36 1.90918 0.00015 0.00000 -0.00228 -0.00211 1.90707 A37 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A38 2.15125 0.00000 0.00000 0.00523 0.00505 2.15630 A39 1.86998 0.00008 0.00000 -0.00301 -0.00316 1.86682 A40 1.87002 0.00008 0.00000 -0.00303 -0.00319 1.86683 A41 2.10599 -0.00008 0.00000 -0.00659 -0.00681 2.09918 A42 2.06412 -0.00015 0.00000 0.00345 0.00333 2.06745 A43 2.09462 0.00001 0.00000 -0.00353 -0.00381 2.09081 A44 2.06414 -0.00015 0.00000 0.00349 0.00336 2.06750 A45 2.10596 -0.00008 0.00000 -0.00659 -0.00682 2.09915 A46 2.09462 0.00001 0.00000 -0.00355 -0.00383 2.09079 A47 1.87257 0.00166 0.00000 0.00329 0.00295 1.87552 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A49 1.90537 -0.00011 0.00000 0.01096 0.01101 1.91638 A50 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90549 -0.00010 0.00000 0.01087 0.01092 1.91641 A52 1.96634 -0.00221 0.00000 -0.04338 -0.04334 1.92300 A53 1.06669 -0.00019 0.00000 -0.00786 -0.00794 1.05875 A54 1.81098 -0.00015 0.00000 -0.00271 -0.00270 1.80828 A55 1.81187 -0.00015 0.00000 -0.00308 -0.00307 1.80880 D1 0.83681 0.00107 0.00000 0.02318 0.02342 0.86023 D2 3.12708 -0.00098 0.00000 -0.01432 -0.01399 3.11309 D3 -1.14182 -0.00112 0.00000 -0.00332 -0.00321 -1.14503 D4 2.87281 0.00104 0.00000 0.02568 0.02582 2.89863 D5 -1.12011 -0.00101 0.00000 -0.01183 -0.01159 -1.13170 D6 0.89418 -0.00115 0.00000 -0.00083 -0.00082 0.89337 D7 -1.29018 0.00100 0.00000 0.02563 0.02568 -1.26450 D8 1.00009 -0.00104 0.00000 -0.01187 -0.01173 0.98836 D9 3.01438 -0.00119 0.00000 -0.00088 -0.00096 3.01342 D10 1.19990 0.00110 0.00000 0.01979 0.01957 1.21947 D11 -0.97415 0.00100 0.00000 0.01219 0.01211 -0.96204 D12 -2.97634 0.00111 0.00000 0.01668 0.01654 -2.95980 D13 2.97726 0.00070 0.00000 0.02643 0.02642 3.00369 D14 0.80321 0.00060 0.00000 0.01884 0.01896 0.82217 D15 -1.19898 0.00070 0.00000 0.02333 0.02339 -1.17559 D16 -0.57613 -0.00147 0.00000 0.00844 0.00832 -0.56781 D17 -2.75018 -0.00157 0.00000 0.00084 0.00086 -2.74933 D18 1.53082 -0.00146 0.00000 0.00533 0.00529 1.53610 D19 1.78790 0.00026 0.00000 -0.02889 -0.02888 1.75902 D20 -1.14849 0.00144 0.00000 0.00809 0.00820 -1.14029 D21 -0.02892 -0.00160 0.00000 -0.05940 -0.05922 -0.08814 D22 -2.96531 -0.00042 0.00000 -0.02242 -0.02213 -2.98745 D23 -2.73993 0.00045 0.00000 -0.04463 -0.04461 -2.78454 D24 0.60687 0.00163 0.00000 -0.00765 -0.00753 0.59934 D25 -3.12632 0.00097 0.00000 0.01406 0.01373 -3.11259 D26 -0.83608 -0.00107 0.00000 -0.02341 -0.02365 -0.85973 D27 1.14252 0.00112 0.00000 0.00308 0.00297 1.14549 D28 1.12094 0.00101 0.00000 0.01154 0.01131 1.13225 D29 -2.87200 -0.00104 0.00000 -0.02593 -0.02607 -2.89807 D30 -0.89341 0.00115 0.00000 0.00056 0.00055 -0.89286 D31 -0.99935 0.00104 0.00000 0.01163 0.01149 -0.98786 D32 1.29089 -0.00100 0.00000 -0.02584 -0.02589 1.26500 D33 -3.01369 0.00118 0.00000 0.00065 0.00073 -3.01296 D34 0.97332 -0.00100 0.00000 -0.01184 -0.01176 0.96156 D35 2.97551 -0.00111 0.00000 -0.01633 -0.01618 2.95933 D36 -1.20060 -0.00110 0.00000 -0.01951 -0.01929 -1.21989 D37 -0.80415 -0.00059 0.00000 -0.01829 -0.01841 -0.82257 D38 1.19804 -0.00070 0.00000 -0.02277 -0.02283 1.17521 D39 -2.97807 -0.00069 0.00000 -0.02595 -0.02594 -3.00401 D40 2.74964 0.00157 0.00000 -0.00083 -0.00085 2.74879 D41 -1.53135 0.00147 0.00000 -0.00532 -0.00527 -1.53662 D42 0.57573 0.00147 0.00000 -0.00850 -0.00838 0.56735 D43 1.14845 -0.00144 0.00000 -0.00817 -0.00828 1.14017 D44 -1.78791 -0.00026 0.00000 0.02878 0.02877 -1.75915 D45 2.96567 0.00042 0.00000 0.02202 0.02173 2.98740 D46 0.02931 0.00160 0.00000 0.05896 0.05878 0.08809 D47 -0.60691 -0.00163 0.00000 0.00781 0.00768 -0.59923 D48 2.73991 -0.00045 0.00000 0.04475 0.04473 2.78464 D49 -0.00039 0.00000 0.00000 0.00014 0.00015 -0.00025 D50 -1.78559 -0.00053 0.00000 0.01310 0.01306 -1.77253 D51 1.95114 0.00209 0.00000 0.03283 0.03265 1.98380 D52 1.78453 0.00053 0.00000 -0.01238 -0.01234 1.77218 D53 -0.00067 0.00000 0.00000 0.00058 0.00057 -0.00010 D54 -2.54712 0.00262 0.00000 0.02030 0.02016 -2.52696 D55 -1.95164 -0.00209 0.00000 -0.03274 -0.03256 -1.98420 D56 2.54635 -0.00262 0.00000 -0.01978 -0.01964 2.52671 D57 -0.00010 0.00000 0.00000 -0.00005 -0.00005 -0.00015 D58 -1.94235 0.00021 0.00000 0.01908 0.01900 -1.92335 D59 2.70285 -0.00289 0.00000 -0.01016 -0.01068 2.69216 D60 0.04900 0.00057 0.00000 0.02683 0.02684 0.07584 D61 1.94285 -0.00021 0.00000 -0.01927 -0.01919 1.92365 D62 -0.04883 -0.00057 0.00000 -0.02675 -0.02676 -0.07560 D63 -2.70220 0.00289 0.00000 0.00971 0.01021 -2.69199 D64 -1.74737 -0.00017 0.00000 -0.02737 -0.02741 -1.77478 D65 2.51180 -0.00020 0.00000 -0.02314 -0.02325 2.48855 D66 0.44383 -0.00046 0.00000 -0.02553 -0.02576 0.41807 D67 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D68 2.16604 -0.00007 0.00000 -0.00213 -0.00204 2.16401 D69 -2.08903 0.00003 0.00000 0.00199 0.00203 -2.08700 D70 -2.16522 0.00007 0.00000 0.00201 0.00192 -2.16330 D71 0.00054 0.00000 0.00000 -0.00013 -0.00013 0.00041 D72 2.02865 0.00011 0.00000 0.00399 0.00394 2.03260 D73 2.08978 -0.00003 0.00000 -0.00206 -0.00211 2.08767 D74 -2.02765 -0.00011 0.00000 -0.00420 -0.00416 -2.03180 D75 0.00047 0.00000 0.00000 -0.00009 -0.00009 0.00038 D76 -0.48457 0.00060 0.00000 0.03161 0.03159 -0.45297 D77 1.23237 0.00047 0.00000 0.02816 0.02816 1.26053 D78 1.74663 0.00017 0.00000 0.02750 0.02754 1.77417 D79 -0.44478 0.00046 0.00000 0.02575 0.02598 -0.41880 D80 -2.51264 0.00020 0.00000 0.02330 0.02341 -2.48923 D81 0.48500 -0.00060 0.00000 -0.03171 -0.03170 0.45330 D82 -1.23044 -0.00048 0.00000 -0.02886 -0.02887 -1.25931 D83 -0.07805 -0.00103 0.00000 -0.04298 -0.04315 -0.12120 D84 -2.14161 -0.00278 0.00000 -0.06245 -0.06252 -2.20413 D85 1.98481 -0.00027 0.00000 -0.02231 -0.02233 1.96248 D86 0.07799 0.00102 0.00000 0.04295 0.04312 0.12111 D87 2.14156 0.00278 0.00000 0.06242 0.06248 2.20404 D88 -1.98479 0.00027 0.00000 0.02222 0.02224 -1.96255 D89 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D90 2.93785 -0.00118 0.00000 -0.03717 -0.03733 2.90052 D91 -2.93766 0.00118 0.00000 0.03701 0.03717 -2.90049 D92 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D93 -1.57245 -0.00081 0.00000 -0.00345 -0.00343 -1.57588 D94 -0.47054 -0.00106 0.00000 -0.01250 -0.01255 -0.48308 D95 0.46966 0.00106 0.00000 0.01288 0.01292 0.48259 D96 1.57157 0.00082 0.00000 0.00383 0.00381 1.57538 D97 2.59023 0.00012 0.00000 0.00468 0.00472 2.59495 D98 -2.59104 -0.00012 0.00000 -0.00436 -0.00440 -2.59544 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118067 0.001800 NO RMS Displacement 0.027499 0.001200 NO Predicted change in Energy=-1.623384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169918 1.363903 0.115539 2 6 0 1.170063 -1.364086 0.114420 3 6 0 -0.731425 0.694189 -1.002605 4 1 0 -0.455037 1.351788 -1.809468 5 6 0 -0.731503 -0.693564 -1.002940 6 1 0 -0.455278 -1.350844 -1.810115 7 1 0 1.061595 -2.443053 0.014303 8 1 0 1.061311 2.442943 0.016369 9 6 0 0.721220 -0.779817 1.437767 10 1 0 -0.261942 -1.182726 1.705128 11 1 0 1.410703 -1.142843 2.212558 12 6 0 0.721362 0.778441 1.438472 13 1 0 -0.261620 1.181273 1.706605 14 1 0 1.411211 1.140614 2.213338 15 8 0 -1.797856 1.148704 -0.231297 16 8 0 -1.797867 -1.148322 -0.231688 17 6 0 2.111505 0.703815 -0.658327 18 1 0 2.676926 1.244888 -1.414532 19 6 0 2.111572 -0.703236 -0.658885 20 1 0 2.677063 -1.243640 -1.415517 21 6 0 -2.415191 0.000101 0.342203 22 1 0 -3.488891 0.000142 0.109838 23 1 0 -2.263008 -0.000067 1.429382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727989 0.000000 3 C 2.305183 3.016603 0.000000 4 H 2.519182 3.703817 1.076966 0.000000 5 C 3.016549 2.305222 1.387752 2.215939 0.000000 6 H 3.703951 2.519076 2.215962 2.702632 1.076963 7 H 3.809842 1.089018 3.753839 4.475168 2.703830 8 H 1.089017 3.809843 2.703766 2.612204 3.753777 9 C 2.558348 1.514621 3.199731 4.058553 2.841636 10 H 3.326008 2.147995 3.327918 4.337445 2.791666 11 H 3.277078 2.123450 4.277928 5.087324 3.889773 12 C 1.514635 2.558294 2.841926 3.501679 3.199704 13 H 2.148056 3.326202 2.792451 3.525515 3.328279 14 H 2.123402 3.276756 3.890047 4.439644 4.277835 15 O 2.995712 3.904123 1.392398 2.082074 2.264176 16 O 3.903791 2.995823 2.264168 3.247019 1.392396 17 C 1.386063 2.399930 2.863717 2.886543 3.186554 18 H 2.150896 3.378620 3.477041 3.158574 3.942638 19 C 2.399897 1.386060 3.186467 3.483453 2.863834 20 H 3.378594 2.150875 3.942520 4.086746 3.477230 21 C 3.842439 3.842778 2.263920 3.209198 2.263932 22 H 4.854315 4.854585 3.053334 3.836008 3.053308 23 H 3.920660 3.921180 2.956737 3.947965 2.956796 6 7 8 9 10 6 H 0.000000 7 H 2.611958 0.000000 8 H 4.475366 4.885996 0.000000 9 C 3.501279 2.215504 3.538673 0.000000 10 H 3.524568 2.489792 4.212882 1.095639 0.000000 11 H 4.439262 2.577741 4.219382 1.098853 1.748375 12 C 4.058528 3.538649 2.215515 1.558257 2.210015 13 H 4.337792 4.213137 2.489750 2.210004 2.363999 14 H 5.087172 4.219082 2.577821 2.183037 2.907856 15 O 3.246986 4.597554 3.148210 3.584788 3.397696 16 O 2.082065 3.148549 4.597130 3.044449 2.472145 17 C 3.483765 3.384896 2.140721 2.920217 3.844243 18 H 4.087177 4.272209 2.468405 4.007471 4.925701 19 C 2.886771 2.140700 3.384886 2.516921 3.384086 20 H 3.158918 2.468342 4.272217 3.490227 4.287177 21 C 3.209172 4.261991 4.261421 3.412566 2.809471 22 H 3.835908 5.165777 5.165302 4.482941 3.789106 23 H 3.948016 4.361607 4.360733 3.084428 2.340723 11 12 13 14 15 11 H 0.000000 12 C 2.183056 0.000000 13 H 2.907605 1.095638 0.000000 14 H 2.283458 1.098853 1.748369 0.000000 15 O 4.638800 3.044944 2.473166 4.034156 0.000000 16 O 4.033520 3.584461 3.397653 4.638486 2.297026 17 C 3.484717 2.516870 3.384168 2.987919 3.957700 18 H 4.523314 3.490191 4.287259 3.843741 4.629575 19 C 2.988254 2.920095 3.844341 3.484243 4.346969 20 H 3.844055 4.007347 4.925820 4.522790 5.210622 21 C 4.409310 3.412563 2.809739 4.409452 1.424533 22 H 5.452877 4.482995 3.789461 5.453108 2.072478 23 H 3.926252 3.084254 2.340506 3.926273 2.072172 16 17 18 19 20 16 O 0.000000 17 C 4.346910 0.000000 18 H 5.210599 1.088258 0.000000 19 C 3.957816 1.407051 2.164674 0.000000 20 H 4.629852 2.164665 2.488528 1.088259 0.000000 21 C 1.424540 4.689057 5.528587 4.689184 5.528791 22 H 2.072480 5.696461 6.472279 5.696566 6.472456 23 H 2.072197 4.897994 5.834442 4.898189 5.834743 21 22 23 21 C 0.000000 22 H 1.098555 0.000000 23 H 1.097779 1.801107 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 -1.183347 -1.364001 0.083086 2 6 0 -1.183683 1.363988 0.082026 3 6 0 0.747802 -0.694105 -0.982640 4 1 0 0.493631 -1.351706 -1.796774 5 6 0 0.747776 0.693648 -0.982941 6 1 0 0.493670 1.350926 -1.797351 7 1 0 -1.072606 2.442966 -0.015062 8 1 0 -1.071981 -2.443029 -0.013103 9 6 0 -0.771141 0.779721 1.417137 10 1 0 0.204310 1.182703 1.711288 11 1 0 -1.481579 1.142672 2.172796 12 6 0 -0.771176 -0.778536 1.417801 13 1 0 0.204140 -1.181296 1.712701 14 1 0 -1.481923 -1.140785 2.173508 15 8 0 1.792783 -1.148554 -0.182475 16 8 0 1.792618 1.148472 -0.182811 17 6 0 -2.103478 -0.703970 -0.716219 18 1 0 -2.647968 -1.245069 -1.487613 19 6 0 -2.103643 0.703081 -0.716747 20 1 0 -2.648280 1.243459 -1.488544 21 6 0 2.394114 0.000084 0.407716 22 1 0 3.473765 0.000136 0.204795 23 1 0 2.212263 0.000212 1.490329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097466 1.0247957 0.9593879 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 652.1171014168 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.005299 -0.000019 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546700 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000994744 0.000058272 -0.000517098 2 6 -0.000997300 -0.000060222 -0.000511317 3 6 0.000537501 0.001381952 0.001112947 4 1 -0.000290664 -0.000356925 -0.000552236 5 6 0.000537828 -0.001383623 0.001106422 6 1 -0.000290022 0.000358127 -0.000555215 7 1 0.000298057 -0.000082390 0.000330172 8 1 0.000298462 0.000081986 0.000329361 9 6 0.000472349 0.000036817 0.000449870 10 1 0.000234112 -0.000222463 -0.000410047 11 1 -0.000004492 0.000013341 0.000041629 12 6 0.000471668 -0.000036541 0.000449348 13 1 0.000230772 0.000224003 -0.000414784 14 1 -0.000006196 -0.000011486 0.000042943 15 8 -0.001350841 -0.000040262 -0.000354132 16 8 -0.001354718 0.000041524 -0.000358281 17 6 0.001317941 -0.000252321 -0.000000096 18 1 0.000001783 -0.000009036 -0.000053666 19 6 0.001324302 0.000251336 -0.000006110 20 1 0.000002292 0.000008859 -0.000052898 21 6 -0.000132082 0.000002074 -0.000639917 22 1 -0.000049784 0.000000643 0.000215529 23 1 -0.000256221 -0.000003665 0.000347577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383623 RMS 0.000544258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016084 RMS 0.000249096 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 --- -0.04110 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01493 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02903 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06462 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12155 0.12716 0.15484 0.16226 Eigenvalues --- 0.16913 0.18887 0.23043 0.23907 0.25521 Eigenvalues --- 0.26044 0.27576 0.28249 0.29814 0.30384 Eigenvalues --- 0.30982 0.32071 0.33289 0.33979 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40704 0.40980 0.43202 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.55814 -0.55811 -0.17995 0.17991 0.14543 D59 R10 D52 D50 D24 1 -0.14539 0.13253 0.11203 -0.11195 0.10535 RFO step: Lambda0=3.193597791D-06 Lambda=-2.23942527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855744 RMS(Int)= 0.00007570 Iteration 2 RMS(Cart)= 0.00006770 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35616 0.00064 0.00000 0.02375 0.02378 4.37994 R2 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R3 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R4 2.61928 0.00101 0.00000 0.00044 0.00043 2.61971 R5 4.35624 0.00064 0.00000 0.02315 0.02317 4.37941 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R8 2.61927 0.00102 0.00000 0.00048 0.00048 2.61975 R9 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R10 2.62247 0.00089 0.00000 0.00196 0.00204 2.62452 R11 2.63125 0.00053 0.00000 0.00100 0.00107 2.63232 R12 2.03516 0.00012 0.00000 0.00059 0.00059 2.03575 R13 2.63125 0.00053 0.00000 0.00108 0.00114 2.63239 R14 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R15 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R16 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R17 4.42333 0.00052 0.00000 0.00006 0.00005 4.42337 R18 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R19 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R20 4.42292 0.00052 0.00000 0.00046 0.00044 4.42336 R21 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69275 R22 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.65894 -0.00009 0.00000 0.00189 0.00189 2.66083 R25 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R26 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R27 2.07450 0.00027 0.00000 0.00175 0.00178 2.07629 A1 1.73294 0.00002 0.00000 0.00635 0.00635 1.73929 A2 1.63795 -0.00025 0.00000 -0.00379 -0.00381 1.63414 A3 1.72252 0.00058 0.00000 0.00435 0.00437 1.72689 A4 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01681 A5 2.08148 -0.00005 0.00000 -0.00068 -0.00072 2.08076 A6 2.09989 -0.00011 0.00000 -0.00053 -0.00054 2.09936 A7 1.73297 0.00002 0.00000 0.00631 0.00631 1.73928 A8 1.63769 -0.00025 0.00000 -0.00349 -0.00351 1.63418 A9 1.72260 0.00058 0.00000 0.00441 0.00442 1.72702 A10 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A11 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08075 A12 2.09999 -0.00011 0.00000 -0.00066 -0.00066 2.09932 A13 1.54513 0.00015 0.00000 -0.00015 -0.00019 1.54493 A14 1.86574 -0.00010 0.00000 -0.00150 -0.00151 1.86424 A15 1.84231 0.00054 0.00000 0.01946 0.01950 1.86181 A16 2.22741 -0.00024 0.00000 -0.00789 -0.00789 2.21952 A17 1.99572 0.00010 0.00000 -0.00075 -0.00081 1.99491 A18 1.90341 -0.00017 0.00000 -0.00078 -0.00089 1.90253 A19 1.86576 -0.00010 0.00000 -0.00139 -0.00139 1.86437 A20 1.54498 0.00016 0.00000 0.00011 0.00007 1.54506 A21 1.84239 0.00054 0.00000 0.01943 0.01947 1.86186 A22 2.22746 -0.00024 0.00000 -0.00802 -0.00802 2.21944 A23 1.90341 -0.00017 0.00000 -0.00082 -0.00093 1.90247 A24 1.99572 0.00010 0.00000 -0.00079 -0.00086 1.99486 A25 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90986 A26 1.87829 -0.00003 0.00000 0.00156 0.00157 1.87986 A27 1.96722 0.00007 0.00000 0.00053 0.00053 1.96775 A28 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A29 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A30 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A31 2.15625 0.00021 0.00000 -0.00147 -0.00149 2.15476 A32 1.96727 0.00007 0.00000 0.00047 0.00048 1.96775 A33 1.91488 0.00000 0.00000 -0.00498 -0.00501 1.90987 A34 1.87821 -0.00003 0.00000 0.00164 0.00166 1.87986 A35 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A36 1.90707 0.00000 0.00000 0.00007 0.00005 1.90712 A37 1.84366 0.00003 0.00000 0.00028 0.00030 1.84395 A38 2.15630 0.00021 0.00000 -0.00150 -0.00153 2.15477 A39 1.86682 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A40 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A41 2.09918 0.00007 0.00000 0.00007 0.00007 2.09925 A42 2.06745 -0.00010 0.00000 0.00031 0.00030 2.06775 A43 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A44 2.06750 -0.00011 0.00000 0.00023 0.00022 2.06772 A45 2.09915 0.00008 0.00000 0.00011 0.00011 2.09926 A46 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A47 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A48 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A49 1.91638 -0.00023 0.00000 0.00259 0.00270 1.91908 A50 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A51 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A52 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91991 A53 1.05875 -0.00018 0.00000 0.00252 0.00251 1.06127 A54 1.80828 0.00013 0.00000 0.01433 0.01430 1.82257 A55 1.80880 0.00013 0.00000 0.01391 0.01387 1.82268 D1 0.86023 0.00022 0.00000 0.00913 0.00915 0.86938 D2 3.11309 0.00001 0.00000 0.00034 0.00036 3.11344 D3 -1.14503 0.00002 0.00000 0.00799 0.00799 -1.13704 D4 2.89863 0.00017 0.00000 0.00744 0.00746 2.90608 D5 -1.13170 -0.00004 0.00000 -0.00135 -0.00134 -1.13304 D6 0.89337 -0.00003 0.00000 0.00630 0.00630 0.89967 D7 -1.26450 0.00010 0.00000 0.00681 0.00681 -1.25769 D8 0.98836 -0.00011 0.00000 -0.00198 -0.00198 0.98637 D9 3.01342 -0.00010 0.00000 0.00567 0.00566 3.01908 D10 1.21947 0.00022 0.00000 0.00336 0.00337 1.22284 D11 -0.96204 0.00025 0.00000 0.00352 0.00353 -0.95851 D12 -2.95980 0.00023 0.00000 0.00485 0.00486 -2.95494 D13 3.00369 0.00011 0.00000 0.00826 0.00826 3.01195 D14 0.82217 0.00014 0.00000 0.00842 0.00842 0.83060 D15 -1.17559 0.00013 0.00000 0.00975 0.00975 -1.16584 D16 -0.56781 -0.00029 0.00000 0.00068 0.00068 -0.56713 D17 -2.74933 -0.00025 0.00000 0.00083 0.00084 -2.74848 D18 1.53610 -0.00027 0.00000 0.00216 0.00216 1.53826 D19 1.75902 0.00012 0.00000 -0.00002 -0.00001 1.75901 D20 -1.14029 0.00022 0.00000 0.00133 0.00134 -1.13895 D21 -0.08814 -0.00025 0.00000 -0.01008 -0.01008 -0.09822 D22 -2.98745 -0.00015 0.00000 -0.00874 -0.00873 -2.99618 D23 -2.78454 0.00015 0.00000 -0.00196 -0.00196 -2.78650 D24 0.59934 0.00025 0.00000 -0.00061 -0.00062 0.59872 D25 -3.11259 -0.00001 0.00000 -0.00077 -0.00078 -3.11338 D26 -0.85973 -0.00023 0.00000 -0.00957 -0.00960 -0.86933 D27 1.14549 -0.00002 0.00000 -0.00841 -0.00841 1.13708 D28 1.13225 0.00004 0.00000 0.00089 0.00088 1.13312 D29 -2.89807 -0.00018 0.00000 -0.00792 -0.00794 -2.90601 D30 -0.89286 0.00003 0.00000 -0.00675 -0.00675 -0.89960 D31 -0.98786 0.00011 0.00000 0.00158 0.00158 -0.98628 D32 1.26500 -0.00010 0.00000 -0.00723 -0.00724 1.25777 D33 -3.01296 0.00010 0.00000 -0.00606 -0.00605 -3.01901 D34 0.96156 -0.00025 0.00000 -0.00312 -0.00314 0.95842 D35 2.95933 -0.00023 0.00000 -0.00447 -0.00448 2.95485 D36 -1.21989 -0.00022 0.00000 -0.00304 -0.00305 -1.22293 D37 -0.82257 -0.00014 0.00000 -0.00812 -0.00813 -0.83069 D38 1.17521 -0.00013 0.00000 -0.00947 -0.00947 1.16574 D39 -3.00401 -0.00011 0.00000 -0.00804 -0.00804 -3.01205 D40 2.74879 0.00025 0.00000 -0.00021 -0.00022 2.74857 D41 -1.53662 0.00027 0.00000 -0.00156 -0.00156 -1.53818 D42 0.56735 0.00029 0.00000 -0.00013 -0.00013 0.56722 D43 1.14017 -0.00022 0.00000 -0.00124 -0.00124 1.13892 D44 -1.75915 -0.00012 0.00000 0.00021 0.00020 -1.75895 D45 2.98740 0.00015 0.00000 0.00882 0.00882 2.99622 D46 0.08809 0.00025 0.00000 0.01026 0.01026 0.09835 D47 -0.59923 -0.00025 0.00000 0.00034 0.00035 -0.59888 D48 2.78464 -0.00015 0.00000 0.00179 0.00179 2.78644 D49 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D50 -1.77253 -0.00001 0.00000 0.00498 0.00499 -1.76754 D51 1.98380 0.00049 0.00000 0.02170 0.02171 2.00550 D52 1.77218 0.00001 0.00000 -0.00497 -0.00498 1.76721 D53 -0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00029 D54 -2.52696 0.00050 0.00000 0.01653 0.01653 -2.51043 D55 -1.98420 -0.00049 0.00000 -0.02130 -0.02131 -2.00550 D56 2.52671 -0.00050 0.00000 -0.01652 -0.01652 2.51019 D57 -0.00015 0.00000 0.00000 0.00020 0.00020 0.00005 D58 -1.92335 0.00006 0.00000 0.01594 0.01588 -1.90747 D59 2.69216 -0.00041 0.00000 0.00698 0.00694 2.69911 D60 0.07584 0.00013 0.00000 0.02371 0.02372 0.09956 D61 1.92365 -0.00006 0.00000 -0.01616 -0.01611 1.90754 D62 -0.07560 -0.00013 0.00000 -0.02403 -0.02404 -0.09964 D63 -2.69199 0.00041 0.00000 -0.00693 -0.00690 -2.69889 D64 -1.77478 -0.00016 0.00000 -0.00461 -0.00457 -1.77936 D65 2.48855 -0.00013 0.00000 -0.00420 -0.00418 2.48437 D66 0.41807 -0.00011 0.00000 -0.00577 -0.00574 0.41233 D67 0.00029 0.00000 0.00000 -0.00032 -0.00032 -0.00003 D68 2.16401 0.00000 0.00000 -0.00461 -0.00464 2.15937 D69 -2.08700 0.00000 0.00000 -0.00274 -0.00275 -2.08975 D70 -2.16330 0.00000 0.00000 0.00386 0.00388 -2.15941 D71 0.00041 0.00000 0.00000 -0.00043 -0.00043 -0.00002 D72 2.03260 0.00000 0.00000 0.00144 0.00145 2.03405 D73 2.08767 0.00000 0.00000 0.00201 0.00202 2.08969 D74 -2.03180 0.00000 0.00000 -0.00228 -0.00230 -2.03410 D75 0.00038 0.00000 0.00000 -0.00041 -0.00041 -0.00003 D76 -0.45297 0.00014 0.00000 0.00668 0.00665 -0.44632 D77 1.26053 0.00019 0.00000 0.01558 0.01559 1.27611 D78 1.77417 0.00016 0.00000 0.00525 0.00522 1.77939 D79 -0.41880 0.00011 0.00000 0.00652 0.00649 -0.41230 D80 -2.48923 0.00013 0.00000 0.00491 0.00489 -2.48433 D81 0.45330 -0.00014 0.00000 -0.00702 -0.00699 0.44631 D82 -1.25931 -0.00019 0.00000 -0.01663 -0.01664 -1.27595 D83 -0.12120 -0.00025 0.00000 -0.03815 -0.03817 -0.15937 D84 -2.20413 -0.00038 0.00000 -0.03680 -0.03675 -2.24088 D85 1.96248 -0.00043 0.00000 -0.03455 -0.03451 1.92797 D86 0.12111 0.00025 0.00000 0.03827 0.03829 0.15940 D87 2.20404 0.00038 0.00000 0.03691 0.03685 2.24089 D88 -1.96255 0.00043 0.00000 0.03467 0.03463 -1.92792 D89 0.00001 0.00000 0.00000 0.00008 0.00008 0.00010 D90 2.90052 -0.00009 0.00000 -0.00125 -0.00125 2.89927 D91 -2.90049 0.00009 0.00000 0.00132 0.00132 -2.89917 D92 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D93 -1.57588 -0.00002 0.00000 -0.00374 -0.00374 -1.57961 D94 -0.48308 -0.00017 0.00000 0.00305 0.00318 -0.47991 D95 0.48259 0.00017 0.00000 -0.00265 -0.00279 0.47980 D96 1.57538 0.00002 0.00000 0.00413 0.00413 1.57950 D97 2.59495 0.00007 0.00000 -0.00318 -0.00325 2.59170 D98 -2.59544 -0.00007 0.00000 0.00360 0.00367 -2.59177 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043288 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.122249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176762 1.364862 0.117027 2 6 0 1.176572 -1.364997 0.115868 3 6 0 -0.739984 0.694776 -1.000606 4 1 0 -0.460739 1.345899 -1.812128 5 6 0 -0.739951 -0.694058 -1.001057 6 1 0 -0.460889 -1.344576 -1.813135 7 1 0 1.074569 -2.445122 0.020982 8 1 0 1.074809 2.445064 0.022979 9 6 0 0.726476 -0.779803 1.438824 10 1 0 -0.256930 -1.185249 1.700862 11 1 0 1.413472 -1.142836 2.215910 12 6 0 0.726566 0.778621 1.439474 13 1 0 -0.256804 1.183958 1.701834 14 1 0 1.413580 1.140923 2.216889 15 8 0 -1.820742 1.148165 -0.247783 16 8 0 -1.820774 -1.147925 -0.248545 17 6 0 2.119033 0.704224 -0.655947 18 1 0 2.684517 1.244669 -1.412633 19 6 0 2.118989 -0.703826 -0.656510 20 1 0 2.684443 -1.243702 -1.413623 21 6 0 -2.426938 -0.000070 0.339198 22 1 0 -3.504534 0.000026 0.128021 23 1 0 -2.256675 -0.000417 1.424649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729860 0.000000 3 C 2.317765 3.026939 0.000000 4 H 2.530496 3.707683 1.077269 0.000000 5 C 3.027054 2.317485 1.388834 2.212967 0.000000 6 H 3.707895 2.530365 2.212929 2.690476 1.077275 7 H 3.812564 1.089072 3.767651 4.482109 2.720894 8 H 1.089071 3.812551 2.721159 2.633190 3.767770 9 C 2.559198 1.515009 3.205574 4.061623 2.847943 10 H 3.326721 2.144631 3.326525 4.334669 2.788359 11 H 3.278703 2.125007 4.284877 5.092305 3.897116 12 C 1.514999 2.559207 2.848120 3.507765 3.205565 13 H 2.144633 3.326714 2.788538 3.523598 3.326559 14 H 2.125007 3.278734 3.897327 4.448378 4.284860 15 O 3.027388 3.928373 1.392962 2.082279 2.264800 16 O 3.928482 3.027210 2.264785 3.242476 1.393000 17 C 1.386292 2.401168 2.879732 2.898918 3.201263 18 H 2.151193 3.379433 3.492757 3.172141 3.956645 19 C 2.401171 1.386313 3.201283 3.491679 2.879643 20 H 3.379437 2.151216 3.956637 4.093532 3.492676 21 C 3.859929 3.859816 2.263559 3.210261 2.263587 22 H 4.876211 4.876083 3.065814 3.852303 3.065859 23 H 3.919484 3.919460 2.943723 3.938868 2.943746 6 7 8 9 10 6 H 0.000000 7 H 2.633024 0.000000 8 H 4.482305 4.890186 0.000000 9 C 3.507712 2.214662 3.539169 0.000000 10 H 3.523516 2.486396 4.215209 1.095508 0.000000 11 H 4.448274 2.574590 4.218610 1.098917 1.748518 12 C 4.061710 3.539173 2.214670 1.558425 2.211871 13 H 4.334761 4.215215 2.486390 2.211871 2.369208 14 H 5.092390 4.218608 2.574644 2.183274 2.909976 15 O 3.242420 4.622420 3.184254 3.612482 3.418705 16 O 2.082283 3.184081 4.622521 3.077534 2.499438 17 C 3.491800 3.386372 2.140530 2.920551 3.843157 18 H 4.093674 4.273375 2.468419 4.007894 4.924476 19 C 2.898985 2.140541 3.386374 2.517000 3.381414 20 H 3.172207 2.468440 4.273376 3.490743 4.284286 21 C 3.210231 4.282532 4.282628 3.429458 2.822713 22 H 3.852248 5.192147 5.192266 4.497531 3.798110 23 H 3.938890 4.363948 4.363925 3.083316 2.340748 11 12 13 14 15 11 H 0.000000 12 C 2.183276 0.000000 13 H 2.909995 1.095512 0.000000 14 H 2.283760 1.098920 1.748518 0.000000 15 O 4.666756 3.077690 2.499638 4.066386 0.000000 16 O 4.066192 3.612469 3.418723 4.666716 2.296090 17 C 3.486691 2.517000 3.381402 2.990244 3.985663 18 H 4.525711 3.490743 4.284269 3.847009 4.654412 19 C 2.990198 2.920555 3.843164 3.486707 4.372460 20 H 3.846954 4.007897 4.924484 4.525721 5.232294 21 C 4.424557 3.429512 2.822797 4.424609 1.424944 22 H 5.463717 4.497591 3.798201 5.463777 2.072343 23 H 3.924436 3.083318 2.340740 3.924420 2.075164 16 17 18 19 20 16 O 0.000000 17 C 4.372472 0.000000 18 H 5.232328 1.088314 0.000000 19 C 3.985648 1.408050 2.165220 0.000000 20 H 4.654413 2.165220 2.488371 1.088312 0.000000 21 C 1.424938 4.706612 5.544841 4.706608 5.544836 22 H 2.072352 5.721451 6.498238 5.721443 6.498227 23 H 2.075178 4.896143 5.832305 4.896166 5.832340 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098723 1.799554 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 -1.194121 -1.364934 0.079489 2 6 0 -1.193950 1.364926 0.079466 3 6 0 0.758195 -0.694369 -0.974477 4 1 0 0.505698 -1.345159 -1.794981 5 6 0 0.758147 0.694465 -0.974354 6 1 0 0.505824 1.345317 -1.794869 7 1 0 -1.088916 2.445090 -0.011580 8 1 0 -1.089118 -2.445096 -0.011616 9 6 0 -0.787422 0.779187 1.416214 10 1 0 0.186863 1.184532 1.710495 11 1 0 -1.499514 1.141893 2.170528 12 6 0 -0.787500 -0.779238 1.416216 13 1 0 0.186756 -1.184676 1.710482 14 1 0 -1.499605 -1.141866 2.170558 15 8 0 1.813721 -1.148062 -0.186841 16 8 0 1.813729 1.148028 -0.186652 17 6 0 -2.110578 -0.703983 -0.723665 18 1 0 -2.650959 -1.244118 -1.498693 19 6 0 -2.110545 0.704068 -0.723644 20 1 0 -2.650905 1.244253 -1.498650 21 6 0 2.400338 -0.000066 0.420158 22 1 0 3.484274 -0.000066 0.244395 23 1 0 2.194609 -0.000170 1.499449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093525 1.0139449 0.9497361 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 650.6372405612 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000189 0.002103 0.000030 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665610 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.000347236 -0.000042439 -0.000027306 2 6 0.000355729 0.000048425 -0.000024783 3 6 -0.000274555 -0.000244569 0.000056817 4 1 0.000050047 0.000006656 0.000045002 5 6 -0.000288903 0.000242688 0.000050888 6 1 0.000051466 -0.000006536 0.000046886 7 1 -0.000035064 0.000006208 0.000011231 8 1 -0.000034242 -0.000005913 0.000012148 9 6 0.000000311 0.000013183 0.000014286 10 1 -0.000009983 0.000089272 0.000077280 11 1 0.000023937 0.000003559 -0.000048054 12 6 -0.000002038 -0.000014694 0.000014955 13 1 -0.000008740 -0.000089414 0.000075744 14 1 0.000023123 -0.000003222 -0.000048536 15 8 -0.000165219 -0.000155507 0.000208661 16 8 -0.000159559 0.000158913 0.000206885 17 6 -0.000035005 0.000061921 0.000006536 18 1 0.000016334 0.000007166 0.000025017 19 6 -0.000044302 -0.000066196 0.000006651 20 1 0.000015844 -0.000007513 0.000024667 21 6 -0.000089871 -0.000000122 -0.000597040 22 1 0.000069807 -0.000000893 -0.000028522 23 1 0.000193646 -0.000000974 -0.000109413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597040 RMS 0.000132110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321413 RMS 0.000061608 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 --- 0.00705 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 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28222 0.29810 0.30384 Eigenvalues --- 0.30981 0.32068 0.33282 0.33973 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40702 0.40973 0.43202 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 -0.56342 -0.56337 -0.17298 0.17290 0.14698 D59 R10 D52 D50 D24 1 -0.14691 0.13290 0.11387 -0.11386 0.10523 RFO step: Lambda0=2.362492679D-06 Lambda=-7.89965502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185839 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37994 0.00023 0.00000 -0.00312 -0.00312 4.37682 R2 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R3 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R4 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62019 R5 4.37941 0.00024 0.00000 -0.00162 -0.00162 4.37779 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86319 R8 2.61975 -0.00006 0.00000 0.00037 0.00037 2.62013 R9 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R10 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R11 2.63232 -0.00001 0.00000 -0.00008 -0.00008 2.63224 R12 2.03575 -0.00002 0.00000 0.00000 0.00000 2.03576 R13 2.63239 -0.00001 0.00000 -0.00026 -0.00026 2.63213 R14 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R15 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R16 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R17 4.42337 0.00003 0.00000 0.01167 0.01167 4.43504 R18 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R19 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R20 4.42336 0.00003 0.00000 0.01173 0.01173 4.43509 R21 2.69275 -0.00032 0.00000 -0.00114 -0.00114 2.69161 R22 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 R23 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R24 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R25 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05660 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.73929 -0.00002 0.00000 0.00048 0.00048 1.73977 A2 1.63414 -0.00007 0.00000 0.00096 0.00096 1.63510 A3 1.72689 0.00007 0.00000 0.00062 0.00062 1.72751 A4 2.01681 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A5 2.08076 -0.00001 0.00000 -0.00007 -0.00007 2.08069 A6 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A7 1.73928 -0.00002 0.00000 0.00046 0.00046 1.73974 A8 1.63418 -0.00006 0.00000 0.00070 0.00070 1.63488 A9 1.72702 0.00007 0.00000 0.00030 0.00030 1.72732 A10 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A11 2.08075 -0.00001 0.00000 -0.00001 -0.00002 2.08074 A12 2.09932 0.00002 0.00000 -0.00025 -0.00026 2.09907 A13 1.54493 -0.00007 0.00000 -0.00008 -0.00008 1.54486 A14 1.86424 -0.00001 0.00000 0.00013 0.00013 1.86436 A15 1.86181 0.00011 0.00000 0.00305 0.00305 1.86486 A16 2.21952 0.00003 0.00000 -0.00114 -0.00114 2.21838 A17 1.99491 -0.00001 0.00000 -0.00023 -0.00024 1.99467 A18 1.90253 -0.00002 0.00000 -0.00034 -0.00035 1.90218 A19 1.86437 -0.00002 0.00000 -0.00022 -0.00022 1.86415 A20 1.54506 -0.00007 0.00000 -0.00055 -0.00055 1.54450 A21 1.86186 0.00011 0.00000 0.00294 0.00294 1.86479 A22 2.21944 0.00003 0.00000 -0.00089 -0.00089 2.21855 A23 1.90247 -0.00002 0.00000 -0.00017 -0.00017 1.90230 A24 1.99486 -0.00001 0.00000 -0.00007 -0.00007 1.99479 A25 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A26 1.87986 -0.00001 0.00000 -0.00018 -0.00019 1.87967 A27 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A28 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A30 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90738 A31 2.15476 0.00002 0.00000 0.00111 0.00110 2.15586 A32 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A33 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A34 1.87986 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A35 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 1.84395 0.00003 0.00000 0.00038 0.00038 1.84434 A38 2.15477 0.00002 0.00000 0.00104 0.00103 2.15580 A39 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A40 1.86546 -0.00006 0.00000 -0.00002 -0.00002 1.86544 A41 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A42 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06748 A43 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A44 2.06772 -0.00002 0.00000 -0.00017 -0.00017 2.06756 A45 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A46 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91578 -0.00001 0.00000 0.00040 0.00040 1.91618 A49 1.91908 -0.00013 0.00000 -0.00107 -0.00107 1.91801 A50 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91616 A51 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A52 1.91991 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06127 -0.00005 0.00000 -0.00403 -0.00403 1.05724 A54 1.82257 0.00011 0.00000 0.00108 0.00107 1.82364 A55 1.82268 0.00011 0.00000 0.00101 0.00101 1.82369 D1 0.86938 0.00001 0.00000 0.00149 0.00149 0.87087 D2 3.11344 0.00001 0.00000 0.00027 0.00027 3.11372 D3 -1.13704 0.00003 0.00000 0.00142 0.00142 -1.13561 D4 2.90608 -0.00002 0.00000 0.00132 0.00132 2.90740 D5 -1.13304 -0.00002 0.00000 0.00011 0.00011 -1.13293 D6 0.89967 0.00000 0.00000 0.00125 0.00126 0.90092 D7 -1.25769 0.00000 0.00000 0.00124 0.00124 -1.25645 D8 0.98637 0.00000 0.00000 0.00003 0.00002 0.98640 D9 3.01908 0.00002 0.00000 0.00117 0.00117 3.02025 D10 1.22284 0.00005 0.00000 -0.00030 -0.00030 1.22255 D11 -0.95851 0.00006 0.00000 0.00043 0.00043 -0.95807 D12 -2.95494 0.00003 0.00000 -0.00021 -0.00021 -2.95515 D13 3.01195 -0.00001 0.00000 0.00065 0.00065 3.01260 D14 0.83060 0.00001 0.00000 0.00138 0.00138 0.83198 D15 -1.16584 -0.00002 0.00000 0.00074 0.00074 -1.16510 D16 -0.56713 0.00000 0.00000 -0.00154 -0.00154 -0.56867 D17 -2.74848 0.00001 0.00000 -0.00081 -0.00081 -2.74929 D18 1.53826 -0.00002 0.00000 -0.00145 -0.00145 1.53681 D19 1.75901 0.00003 0.00000 0.00083 0.00083 1.75984 D20 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13881 D21 -0.09822 0.00001 0.00000 -0.00011 -0.00011 -0.09833 D22 -2.99618 0.00000 0.00000 -0.00079 -0.00079 -2.99697 D23 -2.78650 0.00000 0.00000 0.00225 0.00225 -2.78425 D24 0.59872 -0.00001 0.00000 0.00157 0.00157 0.60030 D25 -3.11338 -0.00001 0.00000 -0.00028 -0.00028 -3.11365 D26 -0.86933 -0.00001 0.00000 -0.00147 -0.00147 -0.87080 D27 1.13708 -0.00003 0.00000 -0.00140 -0.00140 1.13568 D28 1.13312 0.00002 0.00000 -0.00013 -0.00013 1.13300 D29 -2.90601 0.00002 0.00000 -0.00132 -0.00132 -2.90733 D30 -0.89960 0.00000 0.00000 -0.00125 -0.00125 -0.90085 D31 -0.98628 0.00000 0.00000 -0.00007 -0.00007 -0.98635 D32 1.25777 0.00000 0.00000 -0.00127 -0.00127 1.25650 D33 -3.01901 -0.00002 0.00000 -0.00119 -0.00119 -3.02020 D34 0.95842 -0.00006 0.00000 -0.00041 -0.00042 0.95800 D35 2.95485 -0.00003 0.00000 0.00021 0.00021 2.95507 D36 -1.22293 -0.00005 0.00000 0.00030 0.00030 -1.22263 D37 -0.83069 -0.00001 0.00000 -0.00122 -0.00122 -0.83191 D38 1.16574 0.00002 0.00000 -0.00059 -0.00059 1.16515 D39 -3.01205 0.00001 0.00000 -0.00050 -0.00050 -3.01254 D40 2.74857 -0.00001 0.00000 0.00031 0.00031 2.74888 D41 -1.53818 0.00002 0.00000 0.00094 0.00094 -1.53724 D42 0.56722 0.00000 0.00000 0.00103 0.00103 0.56825 D43 1.13892 -0.00002 0.00000 -0.00017 -0.00017 1.13876 D44 -1.75895 -0.00003 0.00000 -0.00107 -0.00107 -1.76002 D45 2.99622 0.00000 0.00000 0.00056 0.00056 2.99678 D46 0.09835 -0.00001 0.00000 -0.00034 -0.00034 0.09801 D47 -0.59888 0.00001 0.00000 -0.00111 -0.00111 -0.59999 D48 2.78644 0.00000 0.00000 -0.00202 -0.00202 2.78442 D49 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D50 -1.76754 0.00010 0.00000 0.00137 0.00137 -1.76617 D51 2.00550 0.00011 0.00000 0.00326 0.00326 2.00877 D52 1.76721 -0.00010 0.00000 -0.00048 -0.00048 1.76672 D53 -0.00029 0.00000 0.00000 0.00085 0.00085 0.00056 D54 -2.51043 0.00001 0.00000 0.00274 0.00274 -2.50769 D55 -2.00550 -0.00011 0.00000 -0.00341 -0.00341 -2.00892 D56 2.51019 -0.00001 0.00000 -0.00208 -0.00208 2.50811 D57 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00014 D58 -1.90747 -0.00008 0.00000 -0.00190 -0.00190 -1.90936 D59 2.69911 -0.00005 0.00000 -0.00320 -0.00320 2.69590 D60 0.09956 -0.00005 0.00000 -0.00033 -0.00033 0.09923 D61 1.90754 0.00008 0.00000 0.00182 0.00182 1.90936 D62 -0.09964 0.00005 0.00000 0.00064 0.00064 -0.09900 D63 -2.69889 0.00004 0.00000 0.00258 0.00258 -2.69631 D64 -1.77936 0.00005 0.00000 0.00518 0.00518 -1.77418 D65 2.48437 0.00004 0.00000 0.00491 0.00491 2.48929 D66 0.41233 0.00004 0.00000 0.00483 0.00483 0.41716 D67 -0.00003 0.00000 0.00000 0.00025 0.00025 0.00023 D68 2.15937 -0.00001 0.00000 0.00030 0.00030 2.15966 D69 -2.08975 0.00001 0.00000 0.00045 0.00045 -2.08930 D70 -2.15941 0.00001 0.00000 0.00020 0.00019 -2.15922 D71 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D72 2.03405 0.00002 0.00000 0.00039 0.00039 2.03444 D73 2.08969 -0.00001 0.00000 0.00009 0.00009 2.08978 D74 -2.03410 -0.00002 0.00000 0.00013 0.00013 -2.03397 D75 -0.00003 0.00000 0.00000 0.00029 0.00029 0.00025 D76 -0.44632 -0.00004 0.00000 -0.00499 -0.00499 -0.45131 D77 1.27611 0.00002 0.00000 -0.00509 -0.00509 1.27103 D78 1.77939 -0.00005 0.00000 -0.00554 -0.00554 1.77385 D79 -0.41230 -0.00004 0.00000 -0.00519 -0.00519 -0.41749 D80 -2.48433 -0.00004 0.00000 -0.00531 -0.00530 -2.48964 D81 0.44631 0.00004 0.00000 0.00515 0.00515 0.45145 D82 -1.27595 -0.00002 0.00000 0.00514 0.00514 -1.27081 D83 -0.15937 0.00006 0.00000 0.00063 0.00063 -0.15874 D84 -2.24088 -0.00002 0.00000 -0.00041 -0.00041 -2.24128 D85 1.92797 -0.00007 0.00000 -0.00094 -0.00094 1.92702 D86 0.15940 -0.00006 0.00000 -0.00075 -0.00075 0.15865 D87 2.24089 0.00002 0.00000 0.00032 0.00032 2.24121 D88 -1.92792 0.00007 0.00000 0.00078 0.00078 -1.92714 D89 0.00010 0.00000 0.00000 -0.00023 -0.00023 -0.00013 D90 2.89927 0.00001 0.00000 0.00064 0.00064 2.89991 D91 -2.89917 -0.00001 0.00000 -0.00088 -0.00088 -2.90005 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 -1.57961 -0.00002 0.00000 0.00226 0.00226 -1.57736 D94 -0.47991 -0.00003 0.00000 -0.00163 -0.00162 -0.48153 D95 0.47980 0.00003 0.00000 0.00175 0.00175 0.48154 D96 1.57950 0.00001 0.00000 -0.00214 -0.00213 1.57737 D97 2.59170 0.00001 0.00000 0.00196 0.00195 2.59366 D98 -2.59177 -0.00001 0.00000 -0.00193 -0.00193 -2.59370 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009819 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.768500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176421 1.364496 0.116788 2 6 0 1.176613 -1.364782 0.115865 3 6 0 -0.739994 0.695048 -0.998366 4 1 0 -0.460706 1.345263 -1.810631 5 6 0 -0.740184 -0.694143 -0.998989 6 1 0 -0.460655 -1.343843 -1.811564 7 1 0 1.074838 -2.444983 0.021563 8 1 0 1.074734 2.444788 0.023410 9 6 0 0.728584 -0.779738 1.439731 10 1 0 -0.254709 -1.184366 1.703529 11 1 0 1.416892 -1.142984 2.215505 12 6 0 0.728643 0.778456 1.440325 13 1 0 -0.254558 1.182949 1.704645 14 1 0 1.417169 1.141067 2.216196 15 8 0 -1.822693 1.148049 -0.248181 16 8 0 -1.822813 -1.147654 -0.249118 17 6 0 2.118769 0.704081 -0.656735 18 1 0 2.684363 1.244802 -1.413122 19 6 0 2.118784 -0.703708 -0.657250 20 1 0 2.684392 -1.243854 -1.414041 21 6 0 -2.430263 0.000002 0.336278 22 1 0 -3.507322 0.000132 0.122825 23 1 0 -2.261477 -0.000473 1.421885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729278 0.000000 3 C 2.316113 3.026185 0.000000 4 H 2.528933 3.706284 1.077291 0.000000 5 C 3.025942 2.316628 1.389191 2.212701 0.000000 6 H 3.705895 2.529045 2.212781 2.689107 1.077277 7 H 3.812023 1.089076 3.767448 4.481160 2.720528 8 H 1.089078 3.812053 2.720084 2.632534 3.767242 9 C 2.558998 1.515133 3.205625 4.061390 2.848151 10 H 3.326045 2.145206 3.326850 4.334833 2.789194 11 H 3.278703 2.124951 4.284797 5.091809 3.897102 12 C 1.515156 2.558972 2.847993 3.507782 3.205659 13 H 2.145215 3.326169 2.789259 3.525054 3.327002 14 H 2.124945 3.278495 3.896883 4.447858 4.284808 15 O 3.028983 3.929719 1.392920 2.082103 2.264776 16 O 3.929400 3.029342 2.264822 3.241649 1.392862 17 C 1.386544 2.400993 2.879118 2.897634 3.200903 18 H 2.151474 3.379503 3.492918 3.171682 3.957087 19 C 2.400968 1.386511 3.200857 3.490321 2.879336 20 H 3.379482 2.151427 3.957088 4.092976 3.493161 21 C 3.862408 3.862742 2.263045 3.209065 2.262994 22 H 4.878420 4.878759 3.065629 3.850909 3.065540 23 H 3.922444 3.922689 2.942155 3.937378 2.942132 6 7 8 9 10 6 H 0.000000 7 H 2.632604 0.000000 8 H 4.480879 4.889771 0.000000 9 C 3.507624 2.214528 3.538834 0.000000 10 H 3.524730 2.487139 4.214377 1.095527 0.000000 11 H 4.447787 2.574021 4.218347 1.098881 1.748738 12 C 4.061202 3.538827 2.214517 1.558194 2.211092 13 H 4.334845 4.214493 2.487127 2.211083 2.367315 14 H 5.091547 4.218217 2.573957 2.183240 2.909578 15 O 3.241735 4.623671 3.185965 3.615858 3.421682 16 O 2.082115 3.186332 4.623384 3.081753 2.504621 17 C 3.490137 3.386221 2.140716 2.920531 3.843238 18 H 4.092796 4.273571 2.468704 4.007818 4.924684 19 C 2.897537 2.140713 3.386202 2.517094 3.381978 20 H 3.171647 2.468671 4.273563 3.490645 4.284985 21 C 3.209128 4.285176 4.284842 3.435683 2.829335 22 H 3.851015 5.194712 5.194368 4.503925 3.805411 23 H 3.937360 4.366638 4.366387 3.089990 2.346922 11 12 13 14 15 11 H 0.000000 12 C 2.183236 0.000000 13 H 2.909413 1.095520 0.000000 14 H 2.284050 1.098877 1.748745 0.000000 15 O 4.670492 3.081715 2.504754 4.070615 0.000000 16 O 4.070636 3.615804 3.421742 4.670492 2.295703 17 C 3.486265 2.517070 3.382027 2.989470 3.987374 18 H 4.524924 3.490627 4.285038 3.845580 4.656180 19 C 2.989704 2.920465 3.843276 3.485992 4.373967 20 H 3.845820 4.007754 4.924733 4.524634 5.233952 21 C 4.431536 3.435637 2.829397 4.431575 1.424341 22 H 5.471189 4.503887 3.805481 5.471247 2.072036 23 H 3.932628 3.089966 2.346948 3.932744 2.073826 16 17 18 19 20 16 O 0.000000 17 C 4.373916 0.000000 18 H 5.233869 1.088300 0.000000 19 C 3.987461 1.407789 2.165159 0.000000 20 H 4.656307 2.165154 2.488656 1.088303 0.000000 21 C 1.424358 4.709087 5.547011 4.709154 5.547116 22 H 2.072034 5.723300 6.499639 5.723371 6.499753 23 H 2.073813 4.899349 5.835179 4.899390 5.835246 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799913 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 -1.194070 -1.364628 0.078777 2 6 0 -1.194493 1.364650 0.078399 3 6 0 0.758453 -0.694779 -0.971620 4 1 0 0.506510 -1.344853 -1.792890 5 6 0 0.758530 0.694411 -0.971956 6 1 0 0.506230 1.344253 -1.793282 7 1 0 -1.089730 2.444880 -0.012234 8 1 0 -1.089216 -2.444891 -0.011370 9 6 0 -0.790870 0.779375 1.416370 10 1 0 0.183027 1.184037 1.712940 11 1 0 -1.504736 1.142400 2.168798 12 6 0 -0.790798 -0.778819 1.416648 13 1 0 0.183067 -1.183278 1.713573 14 1 0 -1.504815 -1.141650 2.169019 15 8 0 1.815540 -1.147838 -0.185787 16 8 0 1.815469 1.147866 -0.186257 17 6 0 -2.110123 -0.704139 -0.725651 18 1 0 -2.650090 -1.244756 -1.500614 19 6 0 -2.110257 0.703650 -0.725882 20 1 0 -2.650328 1.243900 -1.501031 21 6 0 2.403142 0.000145 0.418867 22 1 0 3.486728 0.000155 0.241502 23 1 0 2.198195 0.000382 1.498232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0129566 0.9488533 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 650.5602189914 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000342 -0.000031 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000112923 -0.000011652 0.000024825 2 6 0.000094317 0.000008647 0.000021025 3 6 -0.000067154 -0.000131732 -0.000037939 4 1 0.000026623 0.000017774 0.000034608 5 6 -0.000040362 0.000129141 -0.000030460 6 1 0.000019492 -0.000017878 0.000028790 7 1 -0.000025427 0.000005298 -0.000012469 8 1 -0.000031145 -0.000006342 -0.000015636 9 6 -0.000005960 -0.000002097 -0.000032367 10 1 0.000004760 0.000010343 0.000045716 11 1 0.000011687 -0.000000098 -0.000006486 12 6 -0.000007031 0.000002626 -0.000039666 13 1 0.000001636 -0.000010037 0.000048118 14 1 0.000012452 0.000000494 -0.000006278 15 8 0.000014658 0.000070362 -0.000018935 16 8 0.000009627 -0.000069241 -0.000021900 17 6 -0.000039706 0.000053290 0.000007323 18 1 0.000004581 0.000004652 0.000007750 19 6 -0.000025518 -0.000051728 0.000002606 20 1 0.000005075 -0.000004171 0.000008361 21 6 -0.000095312 0.000001098 -0.000002780 22 1 0.000003050 0.000000839 -0.000014799 23 1 0.000016735 0.000000411 0.000010591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131732 RMS 0.000039497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049579 RMS 0.000012893 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00053 0.00103 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04104 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11185 Eigenvalues --- 0.11770 0.12151 0.12713 0.15477 0.16191 Eigenvalues --- 0.16906 0.18891 0.23025 0.23905 0.25515 Eigenvalues --- 0.26023 0.27566 0.28222 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33287 0.33984 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40702 0.40980 0.43196 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56911 -0.56428 -0.17040 0.16797 0.14697 D59 R10 D50 D52 D47 1 -0.14473 0.13200 -0.11934 0.11624 -0.10536 RFO step: Lambda0=2.243546324D-07 Lambda=-1.03738694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126329 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37682 0.00004 0.00000 0.00128 0.00128 4.37810 R2 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R3 2.86323 -0.00001 0.00000 -0.00019 -0.00019 2.86304 R4 2.62019 -0.00004 0.00000 -0.00001 -0.00001 2.62018 R5 4.37779 0.00004 0.00000 -0.00455 -0.00456 4.37324 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.86319 -0.00001 0.00000 0.00007 0.00007 2.86326 R8 2.62013 -0.00004 0.00000 0.00035 0.00036 2.62048 R9 2.03578 -0.00001 0.00000 -0.00010 -0.00010 2.03569 R10 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R11 2.63224 0.00002 0.00000 -0.00027 -0.00027 2.63197 R12 2.03576 -0.00001 0.00000 0.00005 0.00005 2.03581 R13 2.63213 0.00002 0.00000 0.00037 0.00037 2.63249 R14 2.07025 0.00002 0.00000 0.00000 -0.00001 2.07024 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R16 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R17 4.43504 0.00002 0.00000 0.00908 0.00908 4.44412 R18 2.07023 0.00002 0.00000 0.00006 0.00006 2.07030 R19 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R20 4.43509 0.00001 0.00000 0.00883 0.00883 4.44392 R21 2.69161 0.00003 0.00000 0.00043 0.00043 2.69205 R22 2.69165 0.00004 0.00000 0.00023 0.00023 2.69188 R23 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R24 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R25 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05657 R26 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 1.73977 -0.00001 0.00000 -0.00052 -0.00052 1.73925 A2 1.63510 0.00000 0.00000 0.00025 0.00025 1.63535 A3 1.72751 0.00000 0.00000 -0.00064 -0.00063 1.72688 A4 2.01636 0.00000 0.00000 0.00017 0.00017 2.01653 A5 2.08069 0.00000 0.00000 0.00025 0.00025 2.08095 A6 2.09897 0.00000 0.00000 -0.00002 -0.00002 2.09894 A7 1.73974 -0.00001 0.00000 -0.00045 -0.00045 1.73929 A8 1.63488 0.00000 0.00000 0.00156 0.00156 1.63644 A9 1.72732 0.00000 0.00000 0.00053 0.00053 1.72785 A10 2.01641 0.00000 0.00000 -0.00011 -0.00011 2.01630 A11 2.08074 0.00000 0.00000 0.00003 0.00003 2.08077 A12 2.09907 0.00000 0.00000 -0.00065 -0.00065 2.09842 A13 1.54486 -0.00002 0.00000 -0.00149 -0.00149 1.54336 A14 1.86436 0.00000 0.00000 -0.00059 -0.00059 1.86377 A15 1.86486 0.00000 0.00000 0.00056 0.00056 1.86542 A16 2.21838 0.00001 0.00000 0.00047 0.00047 2.21885 A17 1.99467 -0.00002 0.00000 0.00012 0.00012 1.99479 A18 1.90218 0.00002 0.00000 0.00041 0.00041 1.90259 A19 1.86415 0.00000 0.00000 0.00071 0.00071 1.86486 A20 1.54450 -0.00002 0.00000 0.00047 0.00047 1.54497 A21 1.86479 0.00000 0.00000 0.00088 0.00088 1.86568 A22 2.21855 0.00001 0.00000 -0.00052 -0.00052 2.21803 A23 1.90230 0.00002 0.00000 -0.00022 -0.00022 1.90207 A24 1.99479 -0.00002 0.00000 -0.00051 -0.00051 1.99427 A25 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A26 1.87967 -0.00001 0.00000 -0.00037 -0.00037 1.87930 A27 1.96758 0.00000 0.00000 -0.00002 -0.00002 1.96756 A28 1.84431 0.00000 0.00000 -0.00001 0.00000 1.84431 A29 1.94904 -0.00001 0.00000 -0.00017 -0.00017 1.94887 A30 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A31 2.15586 0.00001 0.00000 -0.00012 -0.00013 2.15574 A32 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A33 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A34 1.87964 -0.00001 0.00000 -0.00014 -0.00014 1.87950 A35 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A36 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A37 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A38 2.15580 0.00001 0.00000 0.00027 0.00026 2.15606 A39 1.86547 -0.00002 0.00000 -0.00004 -0.00005 1.86542 A40 1.86544 -0.00001 0.00000 0.00007 0.00007 1.86552 A41 2.09936 0.00000 0.00000 -0.00006 -0.00006 2.09931 A42 2.06748 0.00000 0.00000 0.00010 0.00010 2.06758 A43 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A44 2.06756 -0.00001 0.00000 -0.00033 -0.00033 2.06722 A45 2.09933 0.00000 0.00000 0.00014 0.00014 2.09947 A46 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91618 0.00000 0.00000 -0.00010 -0.00010 1.91609 A49 1.91801 -0.00001 0.00000 -0.00019 -0.00019 1.91782 A50 1.91616 0.00000 0.00000 0.00006 0.00006 1.91621 A51 1.91797 -0.00001 0.00000 0.00001 0.00001 1.91798 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92089 A53 1.05724 -0.00001 0.00000 -0.00252 -0.00251 1.05472 A54 1.82364 0.00001 0.00000 -0.00008 -0.00008 1.82356 A55 1.82369 0.00001 0.00000 -0.00041 -0.00041 1.82328 D1 0.87087 -0.00001 0.00000 0.00008 0.00008 0.87095 D2 3.11372 0.00000 0.00000 -0.00009 -0.00009 3.11363 D3 -1.13561 0.00002 0.00000 0.00038 0.00038 -1.13524 D4 2.90740 -0.00001 0.00000 0.00024 0.00023 2.90764 D5 -1.13293 0.00000 0.00000 0.00007 0.00007 -1.13287 D6 0.90092 0.00002 0.00000 0.00053 0.00053 0.90145 D7 -1.25645 0.00000 0.00000 0.00016 0.00016 -1.25629 D8 0.98640 0.00000 0.00000 -0.00001 -0.00001 0.98639 D9 3.02025 0.00002 0.00000 0.00045 0.00045 3.02070 D10 1.22255 0.00000 0.00000 -0.00022 -0.00022 1.22233 D11 -0.95807 0.00000 0.00000 -0.00047 -0.00046 -0.95854 D12 -2.95515 0.00000 0.00000 -0.00054 -0.00054 -2.95569 D13 3.01260 -0.00001 0.00000 -0.00064 -0.00065 3.01195 D14 0.83198 -0.00001 0.00000 -0.00089 -0.00089 0.83109 D15 -1.16510 -0.00001 0.00000 -0.00096 -0.00096 -1.16606 D16 -0.56867 0.00000 0.00000 0.00038 0.00038 -0.56830 D17 -2.74929 0.00000 0.00000 0.00013 0.00013 -2.74916 D18 1.53681 0.00000 0.00000 0.00006 0.00006 1.53687 D19 1.75984 0.00000 0.00000 0.00060 0.00060 1.76044 D20 -1.13881 0.00000 0.00000 0.00013 0.00013 -1.13867 D21 -0.09833 0.00001 0.00000 0.00153 0.00153 -0.09680 D22 -2.99697 0.00001 0.00000 0.00107 0.00107 -2.99591 D23 -2.78425 0.00000 0.00000 0.00050 0.00050 -2.78375 D24 0.60030 0.00000 0.00000 0.00003 0.00003 0.60033 D25 -3.11365 0.00000 0.00000 -0.00033 -0.00033 -3.11399 D26 -0.87080 0.00001 0.00000 -0.00057 -0.00057 -0.87136 D27 1.13568 -0.00002 0.00000 -0.00085 -0.00085 1.13483 D28 1.13300 0.00000 0.00000 -0.00049 -0.00049 1.13250 D29 -2.90733 0.00000 0.00000 -0.00073 -0.00073 -2.90806 D30 -0.90085 -0.00002 0.00000 -0.00102 -0.00102 -0.90187 D31 -0.98635 0.00000 0.00000 -0.00027 -0.00027 -0.98663 D32 1.25650 0.00000 0.00000 -0.00050 -0.00050 1.25600 D33 -3.02020 -0.00002 0.00000 -0.00079 -0.00079 -3.02100 D34 0.95800 0.00000 0.00000 0.00098 0.00098 0.95898 D35 2.95507 0.00000 0.00000 0.00111 0.00111 2.95617 D36 -1.22263 0.00000 0.00000 0.00073 0.00073 -1.22190 D37 -0.83191 0.00001 0.00000 0.00072 0.00072 -0.83120 D38 1.16515 0.00001 0.00000 0.00084 0.00084 1.16599 D39 -3.01254 0.00001 0.00000 0.00047 0.00047 -3.01208 D40 2.74888 0.00000 0.00000 0.00243 0.00243 2.75131 D41 -1.53724 0.00000 0.00000 0.00256 0.00256 -1.53468 D42 0.56825 0.00000 0.00000 0.00218 0.00218 0.57043 D43 1.13876 0.00000 0.00000 0.00016 0.00016 1.13892 D44 -1.76002 0.00000 0.00000 0.00049 0.00050 -1.75952 D45 2.99678 -0.00001 0.00000 -0.00003 -0.00003 2.99675 D46 0.09801 -0.00001 0.00000 0.00030 0.00030 0.09831 D47 -0.59999 0.00000 0.00000 -0.00185 -0.00185 -0.60184 D48 2.78442 0.00000 0.00000 -0.00152 -0.00152 2.78290 D49 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00006 D50 -1.76617 0.00002 0.00000 -0.00090 -0.00090 -1.76707 D51 2.00877 0.00001 0.00000 0.00137 0.00137 2.01013 D52 1.76672 -0.00002 0.00000 -0.00220 -0.00220 1.76453 D53 0.00056 0.00000 0.00000 -0.00317 -0.00317 -0.00261 D54 -2.50769 -0.00002 0.00000 -0.00091 -0.00091 -2.50859 D55 -2.00892 0.00000 0.00000 -0.00048 -0.00048 -2.00939 D56 2.50811 0.00001 0.00000 -0.00145 -0.00145 2.50666 D57 -0.00014 0.00000 0.00000 0.00082 0.00082 0.00067 D58 -1.90936 -0.00001 0.00000 -0.00119 -0.00119 -1.91055 D59 2.69590 0.00002 0.00000 0.00021 0.00021 2.69612 D60 0.09923 0.00000 0.00000 -0.00139 -0.00139 0.09784 D61 1.90936 0.00001 0.00000 0.00126 0.00126 1.91062 D62 -0.09900 0.00000 0.00000 0.00008 0.00008 -0.09892 D63 -2.69631 -0.00002 0.00000 0.00205 0.00205 -2.69426 D64 -1.77418 0.00001 0.00000 0.00439 0.00439 -1.76978 D65 2.48929 0.00001 0.00000 0.00452 0.00452 2.49380 D66 0.41716 0.00001 0.00000 0.00472 0.00472 0.42188 D67 0.00023 0.00000 0.00000 -0.00138 -0.00138 -0.00115 D68 2.15966 0.00001 0.00000 -0.00071 -0.00071 2.15895 D69 -2.08930 0.00001 0.00000 -0.00105 -0.00105 -2.09035 D70 -2.15922 -0.00001 0.00000 -0.00208 -0.00208 -2.16130 D71 0.00022 0.00000 0.00000 -0.00141 -0.00141 -0.00119 D72 2.03444 0.00000 0.00000 -0.00175 -0.00175 2.03269 D73 2.08978 -0.00001 0.00000 -0.00192 -0.00192 2.08786 D74 -2.03397 0.00000 0.00000 -0.00125 -0.00125 -2.03522 D75 0.00025 0.00000 0.00000 -0.00159 -0.00159 -0.00134 D76 -0.45131 -0.00001 0.00000 -0.00414 -0.00414 -0.45544 D77 1.27103 -0.00001 0.00000 -0.00501 -0.00500 1.26602 D78 1.77385 -0.00001 0.00000 -0.00233 -0.00233 1.77152 D79 -0.41749 -0.00001 0.00000 -0.00258 -0.00258 -0.42007 D80 -2.48964 -0.00001 0.00000 -0.00227 -0.00227 -2.49191 D81 0.45145 0.00001 0.00000 0.00319 0.00319 0.45464 D82 -1.27081 0.00001 0.00000 0.00351 0.00351 -1.26730 D83 -0.15874 0.00000 0.00000 0.00144 0.00144 -0.15730 D84 -2.24128 0.00001 0.00000 0.00142 0.00142 -2.23987 D85 1.92702 -0.00002 0.00000 0.00134 0.00134 1.92837 D86 0.15865 0.00000 0.00000 -0.00094 -0.00094 0.15771 D87 2.24121 0.00000 0.00000 -0.00102 -0.00102 2.24020 D88 -1.92714 0.00002 0.00000 -0.00071 -0.00071 -1.92785 D89 -0.00013 0.00000 0.00000 0.00078 0.00078 0.00065 D90 2.89991 0.00000 0.00000 0.00045 0.00045 2.90037 D91 -2.90005 0.00000 0.00000 0.00034 0.00034 -2.89971 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.57736 0.00001 0.00000 0.00138 0.00138 -1.57598 D94 -0.48153 0.00001 0.00000 -0.00133 -0.00133 -0.48285 D95 0.48154 -0.00001 0.00000 0.00128 0.00128 0.48282 D96 1.57737 -0.00001 0.00000 -0.00143 -0.00143 1.57594 D97 2.59366 0.00000 0.00000 0.00149 0.00149 2.59515 D98 -2.59370 0.00000 0.00000 -0.00122 -0.00122 -2.59492 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006819 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-4.065127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176874 1.364673 0.117252 2 6 0 1.175351 -1.364382 0.115454 3 6 0 -0.740197 0.694795 -0.997929 4 1 0 -0.459694 1.345284 -1.809488 5 6 0 -0.739530 -0.694420 -0.998091 6 1 0 -0.460335 -1.343790 -1.811079 7 1 0 1.072974 -2.444528 0.021195 8 1 0 1.074627 2.444866 0.023492 9 6 0 0.729735 -0.779453 1.440229 10 1 0 -0.252934 -1.183957 1.706522 11 1 0 1.419927 -1.142635 2.214358 12 6 0 0.729746 0.778704 1.440925 13 1 0 -0.253248 1.183030 1.706409 14 1 0 1.418925 1.141161 2.216324 15 8 0 -1.823217 1.147876 -0.248517 16 8 0 -1.823029 -1.148118 -0.249231 17 6 0 2.118531 0.703994 -0.656880 18 1 0 2.684158 1.244727 -1.413243 19 6 0 2.118156 -0.703763 -0.657614 20 1 0 2.683472 -1.244053 -1.414505 21 6 0 -2.431880 -0.000407 0.334900 22 1 0 -3.508498 -0.000361 0.119245 23 1 0 -2.265086 -0.000641 1.420820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729056 0.000000 3 C 2.316792 3.024757 0.000000 4 H 2.528054 3.704196 1.077240 0.000000 5 C 3.025964 2.314218 1.389215 2.212932 0.000000 6 H 3.706033 2.527335 2.212546 2.689074 1.077303 7 H 3.811828 1.089074 3.765840 4.479191 2.717902 8 H 1.089064 3.811688 2.720227 2.631166 3.766950 9 C 2.558804 1.515171 3.206045 4.060778 2.848048 10 H 3.326507 2.145705 3.328843 4.336144 2.791300 11 H 3.277731 2.124708 4.284982 5.090585 3.896662 12 C 1.515056 2.558956 2.848822 3.507274 3.205880 13 H 2.145615 3.325859 2.790867 3.525689 3.328004 14 H 2.124770 3.278830 3.897753 4.447251 4.284945 15 O 3.030071 3.928782 1.392779 2.082017 2.265015 16 O 3.930375 3.028209 2.264818 3.241935 1.393055 17 C 1.386541 2.400889 2.879014 2.896032 3.200078 18 H 2.151443 3.379477 3.493010 3.170320 3.956550 19 C 2.401012 1.386699 3.200306 3.488656 2.877913 20 H 3.379581 2.151670 3.956535 4.091475 3.491768 21 C 3.864443 3.862732 2.263080 3.209175 2.263308 22 H 4.880167 4.878423 3.065095 3.850452 3.065508 23 H 3.925616 3.924331 2.942663 3.937746 2.942750 6 7 8 9 10 6 H 0.000000 7 H 2.630568 0.000000 8 H 4.480587 4.889394 0.000000 9 C 3.507955 2.214485 3.538690 0.000000 10 H 3.527334 2.487449 4.214660 1.095524 0.000000 11 H 4.447470 2.573959 4.217734 1.098881 1.748733 12 C 4.061626 3.538738 2.214533 1.558158 2.210936 13 H 4.335946 4.214023 2.487507 2.210984 2.366987 14 H 5.091814 4.218464 2.574238 2.183132 2.908812 15 O 3.241519 4.622341 3.186482 3.617185 3.424239 16 O 2.081969 3.184438 4.623885 3.083309 2.508277 17 C 3.489433 3.386173 2.140859 2.920143 3.843680 18 H 4.092252 4.273655 2.468832 4.007415 4.925236 19 C 2.896330 2.140899 3.386255 2.516821 3.382572 20 H 3.170290 2.469023 4.273679 3.490336 4.285662 21 C 3.208877 4.284406 4.286248 3.438673 2.833716 22 H 3.849967 5.193597 5.195510 4.507172 3.810386 23 H 3.937810 4.367400 4.368834 3.094491 2.351727 11 12 13 14 15 11 H 0.000000 12 C 2.183138 0.000000 13 H 2.909681 1.095554 0.000000 14 H 2.283797 1.098903 1.748694 0.000000 15 O 4.672277 3.083524 2.507543 4.072710 0.000000 16 O 4.072599 3.617448 3.423885 4.672261 2.295994 17 C 3.484551 2.516962 3.382300 2.989292 3.987627 18 H 4.522971 3.490442 4.285370 3.845165 4.656435 19 C 2.988036 2.920490 3.843456 3.485999 4.373825 20 H 3.843888 4.007752 4.924953 4.524516 5.233650 21 C 4.435477 3.438922 2.833372 4.435272 1.424571 22 H 5.475733 4.507381 3.810007 5.475428 2.072165 23 H 3.938676 3.094640 2.351622 3.938080 2.073892 16 17 18 19 20 16 O 0.000000 17 C 4.374059 0.000000 18 H 5.234058 1.088306 0.000000 19 C 3.987125 1.407757 2.165167 0.000000 20 H 4.655708 2.165188 2.488780 1.088291 0.000000 21 C 1.424481 4.710207 5.547991 4.709843 5.547422 22 H 2.072179 5.723804 6.499827 5.723418 6.499203 23 H 2.073930 4.901984 5.837625 4.901742 5.837239 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098655 1.800047 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 -1.195088 -1.364579 0.077197 2 6 0 -1.192928 1.364475 0.079124 3 6 0 0.758708 -0.693702 -0.971676 4 1 0 0.505646 -1.343033 -1.793123 5 6 0 0.758341 0.695512 -0.969991 6 1 0 0.506909 1.346040 -1.791073 7 1 0 -1.087196 2.444720 -0.010170 8 1 0 -1.089959 -2.444671 -0.014508 9 6 0 -0.792448 0.777661 1.417409 10 1 0 0.180748 1.181556 1.717295 11 1 0 -1.508323 1.139984 2.168266 12 6 0 -0.792811 -0.780496 1.416009 13 1 0 0.180566 -1.185429 1.714008 14 1 0 -1.507872 -1.143813 2.167192 15 8 0 1.815694 -1.148063 -0.186712 16 8 0 1.816016 1.147929 -0.184343 17 6 0 -2.109913 -0.702623 -0.727417 18 1 0 -2.649777 -1.242199 -1.503185 19 6 0 -2.109216 0.705133 -0.726244 20 1 0 -2.648522 1.246580 -1.501075 21 6 0 2.404541 -0.000718 0.418480 22 1 0 3.487830 -0.000752 0.239323 23 1 0 2.201154 -0.001894 1.498145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100586 1.0126800 0.9486135 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 650.5207666149 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000192 0.000135 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668881 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050995 0.000001485 -0.000011280 2 6 0.000029221 0.000019056 0.000009707 3 6 0.000060233 0.000032670 0.000033162 4 1 -0.000016493 0.000002635 -0.000013414 5 6 -0.000057148 -0.000024262 -0.000005523 6 1 0.000011794 -0.000002590 0.000011355 7 1 -0.000009032 0.000001843 -0.000011091 8 1 0.000013104 0.000002316 0.000002402 9 6 0.000005821 -0.000008666 -0.000000926 10 1 -0.000015893 -0.000006485 -0.000006373 11 1 -0.000002712 0.000000815 0.000002544 12 6 0.000007681 0.000002911 0.000024621 13 1 -0.000004251 0.000004698 -0.000013587 14 1 -0.000004147 -0.000002473 -0.000000117 15 8 -0.000026067 -0.000053617 0.000012312 16 8 -0.000001592 0.000049984 0.000021212 17 6 0.000034205 -0.000015925 -0.000011955 18 1 0.000001365 -0.000001926 0.000000651 19 6 -0.000031192 0.000006175 0.000003924 20 1 -0.000001384 -0.000000280 -0.000002394 21 6 0.000044592 -0.000004123 -0.000039420 22 1 0.000001009 -0.000004316 -0.000003831 23 1 0.000011882 0.000000076 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060233 RMS 0.000020582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047451 RMS 0.000007268 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 --- -0.03923 0.00063 0.00120 0.00211 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01473 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02511 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15479 0.16200 Eigenvalues --- 0.16906 0.18892 0.23008 0.23906 0.25518 Eigenvalues --- 0.26022 0.27565 0.28224 0.29805 0.30384 Eigenvalues --- 0.30980 0.32068 0.33288 0.33983 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40706 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56936 -0.56076 -0.17336 0.16972 0.14990 D59 R10 D50 D52 D47 1 -0.14646 0.13143 -0.11800 0.11368 -0.10692 RFO step: Lambda0=9.524219153D-09 Lambda=-3.71933192D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073532 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37810 -0.00002 0.00000 -0.00513 -0.00513 4.37297 R2 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R3 2.86304 0.00001 0.00000 0.00024 0.00024 2.86328 R4 2.62018 0.00003 0.00000 0.00031 0.00031 2.62049 R5 4.37324 -0.00001 0.00000 0.00531 0.00531 4.37854 R6 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.86326 -0.00001 0.00000 -0.00023 -0.00023 2.86302 R8 2.62048 -0.00001 0.00000 -0.00035 -0.00035 2.62013 R9 2.03569 0.00001 0.00000 0.00013 0.00013 2.03582 R10 2.62524 0.00000 0.00000 -0.00001 -0.00001 2.62523 R11 2.63197 -0.00001 0.00000 0.00054 0.00054 2.63251 R12 2.03581 0.00000 0.00000 -0.00013 -0.00013 2.03567 R13 2.63249 -0.00002 0.00000 -0.00061 -0.00061 2.63189 R14 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R15 2.07658 0.00000 0.00000 0.00004 0.00004 2.07663 R16 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R17 4.44412 -0.00001 0.00000 0.00091 0.00091 4.44502 R18 2.07030 0.00000 0.00000 -0.00004 -0.00004 2.07025 R19 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R20 4.44392 0.00000 0.00000 0.00109 0.00109 4.44501 R21 2.69205 -0.00004 0.00000 -0.00030 -0.00030 2.69175 R22 2.69188 -0.00005 0.00000 0.00006 0.00006 2.69194 R23 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R24 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R25 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R26 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R27 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07614 A1 1.73925 0.00000 0.00000 0.00002 0.00002 1.73927 A2 1.63535 0.00000 0.00000 0.00112 0.00112 1.63647 A3 1.72688 0.00000 0.00000 0.00102 0.00102 1.72789 A4 2.01653 0.00000 0.00000 -0.00023 -0.00023 2.01630 A5 2.08095 0.00000 0.00000 -0.00022 -0.00022 2.08072 A6 2.09894 0.00000 0.00000 -0.00050 -0.00050 2.09844 A7 1.73929 -0.00001 0.00000 -0.00015 -0.00015 1.73914 A8 1.63644 0.00000 0.00000 -0.00114 -0.00113 1.63531 A9 1.72785 0.00000 0.00000 -0.00109 -0.00109 1.72676 A10 2.01630 0.00000 0.00000 0.00028 0.00028 2.01658 A11 2.08077 0.00000 0.00000 0.00018 0.00018 2.08095 A12 2.09842 0.00001 0.00000 0.00060 0.00059 2.09901 A13 1.54336 0.00000 0.00000 0.00168 0.00168 1.54505 A14 1.86377 0.00000 0.00000 0.00117 0.00117 1.86494 A15 1.86542 0.00001 0.00000 0.00030 0.00030 1.86572 A16 2.21885 0.00000 0.00000 -0.00081 -0.00082 2.21803 A17 1.99479 0.00001 0.00000 -0.00056 -0.00056 1.99423 A18 1.90259 -0.00002 0.00000 -0.00060 -0.00060 1.90199 A19 1.86486 0.00000 0.00000 -0.00119 -0.00119 1.86367 A20 1.54497 -0.00001 0.00000 -0.00183 -0.00183 1.54314 A21 1.86568 0.00001 0.00000 -0.00031 -0.00031 1.86536 A22 2.21803 0.00000 0.00000 0.00096 0.00096 2.21899 A23 1.90207 0.00000 0.00000 0.00056 0.00056 1.90263 A24 1.99427 0.00000 0.00000 0.00058 0.00058 1.99485 A25 1.91112 0.00000 0.00000 0.00001 0.00001 1.91114 A26 1.87930 0.00000 0.00000 0.00020 0.00020 1.87950 A27 1.96756 0.00000 0.00000 -0.00008 -0.00008 1.96748 A28 1.84431 0.00000 0.00000 -0.00013 -0.00013 1.84418 A29 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A30 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A31 2.15574 -0.00001 0.00000 0.00037 0.00037 2.15611 A32 1.96749 0.00000 0.00000 0.00005 0.00005 1.96755 A33 1.91111 -0.00001 0.00000 0.00000 0.00000 1.91110 A34 1.87950 0.00000 0.00000 -0.00018 -0.00018 1.87932 A35 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A36 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A37 1.84419 0.00000 0.00000 0.00013 0.00013 1.84431 A38 2.15606 -0.00001 0.00000 -0.00020 -0.00020 2.15586 A39 1.86542 0.00001 0.00000 0.00015 0.00015 1.86557 A40 1.86552 0.00000 0.00000 -0.00007 -0.00007 1.86545 A41 2.09931 0.00001 0.00000 0.00017 0.00017 2.09948 A42 2.06758 -0.00001 0.00000 -0.00039 -0.00039 2.06719 A43 2.09051 0.00000 0.00000 0.00006 0.00006 2.09057 A44 2.06722 0.00001 0.00000 0.00039 0.00039 2.06761 A45 2.09947 0.00000 0.00000 -0.00017 -0.00017 2.09930 A46 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91609 0.00000 0.00000 0.00014 0.00014 1.91623 A49 1.91782 0.00000 0.00000 0.00016 0.00016 1.91798 A50 1.91621 0.00000 0.00000 -0.00014 -0.00014 1.91607 A51 1.91798 0.00000 0.00000 -0.00020 -0.00020 1.91778 A52 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05472 0.00001 0.00000 -0.00024 -0.00024 1.05448 A54 1.82356 0.00000 0.00000 -0.00049 -0.00049 1.82307 A55 1.82328 0.00000 0.00000 -0.00001 -0.00001 1.82327 D1 0.87095 0.00000 0.00000 0.00033 0.00033 0.87128 D2 3.11363 0.00000 0.00000 0.00032 0.00032 3.11395 D3 -1.13524 -0.00001 0.00000 0.00034 0.00034 -1.13489 D4 2.90764 0.00000 0.00000 0.00034 0.00034 2.90798 D5 -1.13287 0.00000 0.00000 0.00033 0.00033 -1.13254 D6 0.90145 -0.00001 0.00000 0.00036 0.00036 0.90181 D7 -1.25629 0.00000 0.00000 0.00025 0.00025 -1.25604 D8 0.98639 0.00000 0.00000 0.00024 0.00024 0.98663 D9 3.02070 -0.00001 0.00000 0.00027 0.00027 3.02097 D10 1.22233 0.00000 0.00000 -0.00036 -0.00036 1.22197 D11 -0.95854 0.00000 0.00000 -0.00036 -0.00036 -0.95890 D12 -2.95569 0.00000 0.00000 -0.00041 -0.00041 -2.95610 D13 3.01195 0.00000 0.00000 0.00019 0.00019 3.01214 D14 0.83109 0.00001 0.00000 0.00019 0.00019 0.83127 D15 -1.16606 0.00000 0.00000 0.00014 0.00014 -1.16593 D16 -0.56830 0.00000 0.00000 -0.00214 -0.00214 -0.57044 D17 -2.74916 0.00000 0.00000 -0.00214 -0.00214 -2.75130 D18 1.53687 0.00000 0.00000 -0.00219 -0.00219 1.53468 D19 1.76044 0.00000 0.00000 -0.00099 -0.00099 1.75945 D20 -1.13867 0.00000 0.00000 -0.00025 -0.00025 -1.13892 D21 -0.09680 0.00000 0.00000 -0.00158 -0.00158 -0.09838 D22 -2.99591 0.00000 0.00000 -0.00084 -0.00084 -2.99675 D23 -2.78375 0.00000 0.00000 0.00084 0.00084 -2.78291 D24 0.60033 0.00000 0.00000 0.00158 0.00158 0.60190 D25 -3.11399 0.00000 0.00000 0.00037 0.00037 -3.11361 D26 -0.87136 0.00000 0.00000 0.00048 0.00048 -0.87089 D27 1.13483 0.00000 0.00000 0.00046 0.00046 1.13529 D28 1.13250 0.00001 0.00000 0.00036 0.00036 1.13287 D29 -2.90806 0.00001 0.00000 0.00047 0.00047 -2.90759 D30 -0.90187 0.00001 0.00000 0.00045 0.00045 -0.90142 D31 -0.98663 0.00000 0.00000 0.00020 0.00020 -0.98643 D32 1.25600 0.00000 0.00000 0.00030 0.00030 1.25630 D33 -3.02100 0.00000 0.00000 0.00029 0.00029 -3.02071 D34 0.95898 0.00000 0.00000 -0.00039 -0.00039 0.95859 D35 2.95617 0.00000 0.00000 -0.00043 -0.00043 2.95574 D36 -1.22190 0.00000 0.00000 -0.00039 -0.00039 -1.22229 D37 -0.83120 0.00000 0.00000 0.00030 0.00030 -0.83090 D38 1.16599 0.00000 0.00000 0.00026 0.00026 1.16625 D39 -3.01208 0.00000 0.00000 0.00030 0.00030 -3.01178 D40 2.75131 0.00000 0.00000 -0.00224 -0.00224 2.74906 D41 -1.53468 0.00000 0.00000 -0.00228 -0.00229 -1.53697 D42 0.57043 0.00000 0.00000 -0.00225 -0.00225 0.56818 D43 1.13892 0.00001 0.00000 -0.00018 -0.00018 1.13874 D44 -1.75952 0.00000 0.00000 -0.00090 -0.00090 -1.76043 D45 2.99675 0.00000 0.00000 -0.00098 -0.00098 2.99577 D46 0.09831 -0.00001 0.00000 -0.00171 -0.00171 0.09660 D47 -0.60184 0.00000 0.00000 0.00168 0.00169 -0.60016 D48 2.78290 0.00000 0.00000 0.00096 0.00096 2.78386 D49 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D50 -1.76707 0.00001 0.00000 0.00288 0.00289 -1.76419 D51 2.01013 0.00000 0.00000 -0.00082 -0.00082 2.00932 D52 1.76453 0.00000 0.00000 0.00274 0.00274 1.76727 D53 -0.00261 0.00001 0.00000 0.00573 0.00573 0.00312 D54 -2.50859 0.00001 0.00000 0.00203 0.00203 -2.50656 D55 -2.00939 -0.00001 0.00000 -0.00077 -0.00077 -2.01016 D56 2.50666 0.00000 0.00000 0.00222 0.00222 2.50888 D57 0.00067 -0.00001 0.00000 -0.00148 -0.00148 -0.00080 D58 -1.91055 0.00000 0.00000 -0.00030 -0.00030 -1.91085 D59 2.69612 -0.00001 0.00000 -0.00219 -0.00219 2.69393 D60 0.09784 0.00000 0.00000 0.00093 0.00093 0.09877 D61 1.91062 0.00000 0.00000 0.00016 0.00016 1.91078 D62 -0.09892 0.00001 0.00000 0.00144 0.00144 -0.09748 D63 -2.69426 0.00000 0.00000 -0.00189 -0.00189 -2.69615 D64 -1.76978 0.00000 0.00000 -0.00164 -0.00164 -1.77143 D65 2.49380 0.00000 0.00000 -0.00181 -0.00181 2.49199 D66 0.42188 0.00000 0.00000 -0.00171 -0.00171 0.42018 D67 -0.00115 0.00000 0.00000 0.00234 0.00234 0.00119 D68 2.15895 -0.00001 0.00000 0.00236 0.00236 2.16131 D69 -2.09035 0.00000 0.00000 0.00251 0.00251 -2.08784 D70 -2.16130 0.00001 0.00000 0.00235 0.00235 -2.15895 D71 -0.00119 0.00000 0.00000 0.00237 0.00237 0.00117 D72 2.03269 0.00000 0.00000 0.00252 0.00252 2.03521 D73 2.08786 0.00000 0.00000 0.00252 0.00252 2.09037 D74 -2.03522 0.00000 0.00000 0.00253 0.00253 -2.03269 D75 -0.00134 0.00000 0.00000 0.00269 0.00269 0.00135 D76 -0.45544 0.00000 0.00000 0.00072 0.00072 -0.45472 D77 1.26602 0.00000 0.00000 0.00093 0.00093 1.26695 D78 1.77152 0.00000 0.00000 -0.00188 -0.00188 1.76965 D79 -0.42007 0.00000 0.00000 -0.00192 -0.00192 -0.42199 D80 -2.49191 0.00000 0.00000 -0.00202 -0.00202 -2.49393 D81 0.45464 0.00000 0.00000 0.00089 0.00089 0.45553 D82 -1.26730 0.00000 0.00000 0.00149 0.00149 -1.26581 D83 -0.15730 0.00000 0.00000 -0.00005 -0.00005 -0.15735 D84 -2.23987 0.00000 0.00000 0.00002 0.00002 -2.23985 D85 1.92837 0.00000 0.00000 -0.00017 -0.00017 1.92820 D86 0.15771 0.00000 0.00000 -0.00086 -0.00086 0.15686 D87 2.24020 0.00000 0.00000 -0.00074 -0.00074 2.23946 D88 -1.92785 -0.00001 0.00000 -0.00097 -0.00097 -1.92882 D89 0.00065 -0.00001 0.00000 -0.00145 -0.00145 -0.00080 D90 2.90037 0.00000 0.00000 -0.00075 -0.00075 2.89961 D91 -2.89971 0.00000 0.00000 -0.00074 -0.00074 -2.90045 D92 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D93 -1.57598 -0.00001 0.00000 0.00021 0.00021 -1.57577 D94 -0.48285 0.00000 0.00000 -0.00013 -0.00013 -0.48298 D95 0.48282 0.00000 0.00000 0.00024 0.00024 0.48306 D96 1.57594 0.00001 0.00000 -0.00009 -0.00010 1.57585 D97 2.59515 -0.00001 0.00000 -0.00007 -0.00007 2.59508 D98 -2.59492 0.00000 0.00000 -0.00040 -0.00040 -2.59532 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002982 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.812067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175438 1.364150 0.116498 2 6 0 1.176929 -1.364890 0.116262 3 6 0 -0.739439 0.695283 -0.997424 4 1 0 -0.460323 1.345302 -1.809928 5 6 0 -0.740321 -0.693927 -0.998445 6 1 0 -0.459715 -1.343886 -1.810383 7 1 0 1.074517 -2.444985 0.021565 8 1 0 1.073148 2.444379 0.023071 9 6 0 0.729822 -0.779932 1.440378 10 1 0 -0.253184 -1.184440 1.705593 11 1 0 1.419007 -1.142982 2.215496 12 6 0 0.729853 0.778242 1.440864 13 1 0 -0.252804 1.182580 1.707476 14 1 0 1.420071 1.140818 2.215247 15 8 0 -1.822908 1.148410 -0.248154 16 8 0 -1.823265 -1.147516 -0.249313 17 6 0 2.118203 0.704101 -0.657119 18 1 0 2.683491 1.244944 -1.413632 19 6 0 2.118473 -0.703655 -0.657484 20 1 0 2.683978 -1.243836 -1.414335 21 6 0 -2.432003 0.000311 0.334785 22 1 0 -3.508562 0.000506 0.118775 23 1 0 -2.265577 -0.000373 1.420755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729040 0.000000 3 C 2.314079 3.026066 0.000000 4 H 2.527288 3.706203 1.077308 0.000000 5 C 3.024717 2.317026 1.389211 2.212546 0.000000 6 H 3.704059 2.528043 2.212997 2.689188 1.077232 7 H 3.811654 1.089064 3.766969 4.480667 2.720342 8 H 1.089076 3.811821 2.717759 2.630472 3.765784 9 C 2.558968 1.515047 3.205911 4.061718 2.848960 10 H 3.325883 2.145638 3.328078 4.336057 2.791008 11 H 3.278846 2.124765 4.284969 5.091903 3.897917 12 C 1.515182 2.558801 2.847973 3.507951 3.206075 13 H 2.145706 3.326515 2.791193 3.527275 3.328808 14 H 2.124728 3.277717 3.896568 4.447440 4.285020 15 O 3.028133 3.930458 1.393066 2.081956 2.264760 16 O 3.928677 3.030192 2.265007 3.241492 1.392734 17 C 1.386706 2.401007 2.877847 2.896360 3.200335 18 H 2.151681 3.379576 3.491677 3.170283 3.956525 19 C 2.400871 1.386513 3.200039 3.489491 2.879071 20 H 3.379458 2.151413 3.956486 4.092281 3.493019 21 C 3.862815 3.864702 2.263303 3.208787 2.263020 22 H 4.878461 4.880383 3.065396 3.849692 3.064894 23 H 3.924741 3.926125 2.942894 3.937905 2.942779 6 7 8 9 10 6 H 0.000000 7 H 2.631030 0.000000 8 H 4.479081 4.889364 0.000000 9 C 3.507205 2.214554 3.538758 0.000000 10 H 3.525644 2.487512 4.214067 1.095567 0.000000 11 H 4.447207 2.574338 4.218472 1.098903 1.748697 12 C 4.060677 3.538699 2.214497 1.558174 2.211010 13 H 4.336032 4.214653 2.487469 2.210961 2.367021 14 H 5.090485 4.217775 2.573958 2.183150 2.909700 15 O 3.241974 4.623885 3.184373 3.617467 3.423938 16 O 2.082010 3.186525 4.622240 3.083574 2.507624 17 C 3.488542 3.386241 2.140880 2.920522 3.843497 18 H 4.091357 4.273659 2.469001 4.007782 4.924991 19 C 2.895880 2.140836 3.386145 2.516982 3.382314 20 H 3.170121 2.468791 4.273622 3.490462 4.285371 21 C 3.209132 4.286405 4.284474 3.439223 2.833726 22 H 3.850260 5.195622 5.193624 4.507728 3.810456 23 H 3.937818 4.369220 4.367770 3.095240 2.352206 11 12 13 14 15 11 H 0.000000 12 C 2.183138 0.000000 13 H 2.908827 1.095530 0.000000 14 H 2.283800 1.098877 1.748738 0.000000 15 O 4.672265 3.083244 2.508163 4.072507 0.000000 16 O 4.072791 3.617134 3.424138 4.672232 2.295927 17 C 3.486044 2.516851 3.382591 2.988075 3.987106 18 H 4.524564 3.490366 4.285677 3.843934 4.655673 19 C 2.989360 2.920162 3.843680 3.484599 4.374035 20 H 3.845256 4.007439 4.925230 4.523041 5.234008 21 C 4.435591 3.438884 2.833893 4.435692 1.424411 22 H 5.475832 4.507433 3.810673 5.476032 2.072137 23 H 3.938696 3.095036 2.352200 3.939230 2.073865 16 17 18 19 20 16 O 0.000000 17 C 4.373781 0.000000 18 H 5.233580 1.088290 0.000000 19 C 3.987595 1.407756 2.165189 0.000000 20 H 4.656371 2.165165 2.488781 1.088308 0.000000 21 C 1.424514 4.709943 5.547464 4.710308 5.548026 22 H 2.072117 5.723420 6.499109 5.723805 6.499720 23 H 2.073814 4.902180 5.837623 4.902405 5.837982 21 22 23 21 C 0.000000 22 H 1.098016 0.000000 23 H 1.098649 1.800045 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 -1.192859 -1.364462 0.079201 2 6 0 -1.195264 1.364576 0.077129 3 6 0 0.758327 -0.695621 -0.969840 4 1 0 0.507036 -1.346263 -1.790883 5 6 0 0.758772 0.693588 -0.971739 6 1 0 0.505534 1.342924 -1.793118 7 1 0 -1.090077 2.444647 -0.014761 8 1 0 -1.087106 -2.444714 -0.010011 9 6 0 -0.792942 0.780630 1.415975 10 1 0 0.180407 1.185663 1.713979 11 1 0 -1.508039 1.143931 2.167132 12 6 0 -0.792463 -0.777543 1.417478 13 1 0 0.180764 -1.181356 1.717396 14 1 0 -1.508322 -1.139869 2.168342 15 8 0 1.816020 -1.147877 -0.184103 16 8 0 1.815640 1.148048 -0.186752 17 6 0 -2.109177 -0.705249 -0.726252 18 1 0 -2.648405 -1.246782 -1.501074 19 6 0 -2.109910 0.702506 -0.727547 20 1 0 -2.649709 1.241997 -1.503422 21 6 0 2.404689 0.000816 0.418327 22 1 0 3.487929 0.000869 0.238806 23 1 0 2.201674 0.002138 1.498055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100859 1.0126565 0.9485951 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 650.5207303228 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001021 0.000005 -0.000239 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668840 A.U. after 8 cycles NFock= 8 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 0.000041137 -0.000014685 0.000012442 2 6 -0.000059934 -0.000013272 -0.000012121 3 6 -0.000070322 0.000009627 -0.000019834 4 1 0.000016272 -0.000000404 0.000013405 5 6 0.000078371 -0.000020815 0.000029435 6 1 -0.000018891 -0.000000325 -0.000017677 7 1 0.000017174 -0.000003088 0.000007855 8 1 -0.000011252 -0.000002200 -0.000008698 9 6 0.000003633 0.000003041 0.000025721 10 1 0.000001048 -0.000001198 -0.000018579 11 1 -0.000004185 0.000001940 0.000000024 12 6 0.000000873 0.000004890 -0.000008147 13 1 -0.000013294 0.000003225 -0.000006356 14 1 -0.000000782 0.000000064 0.000002215 15 8 0.000010953 -0.000012565 0.000010051 16 8 -0.000020056 0.000018251 -0.000002141 17 6 -0.000038698 0.000000312 0.000009621 18 1 -0.000002173 0.000000832 -0.000002620 19 6 0.000045212 0.000013277 -0.000012374 20 1 0.000001369 0.000001991 0.000001335 21 6 0.000013773 0.000005286 -0.000008463 22 1 -0.000000021 0.000005565 -0.000000448 23 1 0.000009792 0.000000254 0.000005351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078371 RMS 0.000019950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030593 RMS 0.000005603 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 --- -0.03901 0.00079 0.00120 0.00218 0.00467 Eigenvalues --- 0.00518 0.01369 0.01409 0.01470 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08225 0.08330 0.08878 0.09345 0.11187 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16203 Eigenvalues --- 0.16907 0.18906 0.23036 0.23910 0.25524 Eigenvalues --- 0.26021 0.27569 0.28224 0.29805 0.30384 Eigenvalues --- 0.30980 0.32068 0.33292 0.33992 0.35164 Eigenvalues --- 0.35186 0.36041 0.36146 0.38805 0.38925 Eigenvalues --- 0.40719 0.40983 0.43199 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 -0.56508 -0.56494 -0.17166 0.17100 0.14994 D59 R10 D50 D52 D47 1 -0.14946 0.13127 -0.11597 0.11503 -0.10628 RFO step: Lambda0=2.476024441D-09 Lambda=-3.16514955D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063442 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37297 0.00000 0.00000 0.00312 0.00312 4.37610 R2 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R3 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R4 2.62049 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R5 4.37854 -0.00001 0.00000 -0.00288 -0.00288 4.37566 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R8 2.62013 0.00003 0.00000 0.00017 0.00017 2.62030 R9 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R10 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R11 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63220 R12 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R13 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R14 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R15 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R16 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R17 4.44502 0.00000 0.00000 -0.00382 -0.00382 4.44121 R18 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R19 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R20 4.44501 -0.00001 0.00000 -0.00428 -0.00428 4.44073 R21 2.69175 -0.00002 0.00000 0.00005 0.00005 2.69180 R22 2.69194 -0.00001 0.00000 -0.00016 -0.00016 2.69178 R23 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R24 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R25 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R26 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R27 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A1 1.73927 -0.00001 0.00000 0.00006 0.00006 1.73933 A2 1.63647 0.00000 0.00000 -0.00082 -0.00082 1.63566 A3 1.72789 0.00000 0.00000 -0.00056 -0.00056 1.72733 A4 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A5 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A6 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A7 1.73914 0.00001 0.00000 0.00006 0.00006 1.73920 A8 1.63531 0.00000 0.00000 0.00055 0.00055 1.63586 A9 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A10 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A11 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A12 2.09901 0.00000 0.00000 -0.00028 -0.00028 2.09873 A13 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A14 1.86494 -0.00001 0.00000 -0.00067 -0.00067 1.86427 A15 1.86572 0.00000 0.00000 -0.00015 -0.00015 1.86557 A16 2.21803 0.00000 0.00000 0.00052 0.00051 2.21855 A17 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A18 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A19 1.86367 0.00001 0.00000 0.00065 0.00065 1.86432 A20 1.54314 0.00001 0.00000 0.00105 0.00105 1.54419 A21 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A22 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A23 1.90263 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A24 1.99485 0.00000 0.00000 -0.00034 -0.00034 1.99452 A25 1.91114 0.00000 0.00000 -0.00010 -0.00010 1.91103 A26 1.87950 0.00000 0.00000 -0.00008 -0.00008 1.87943 A27 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A28 1.84418 0.00000 0.00000 0.00011 0.00011 1.84428 A29 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A30 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A31 2.15611 0.00000 0.00000 -0.00054 -0.00054 2.15557 A32 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A33 1.91110 0.00000 0.00000 -0.00014 -0.00014 1.91096 A34 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A35 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A37 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A38 2.15586 0.00000 0.00000 -0.00004 -0.00004 2.15582 A39 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A40 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A41 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A42 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A43 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A44 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A45 2.09930 0.00001 0.00000 0.00010 0.00010 2.09939 A46 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A47 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A49 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A50 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A51 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92088 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05448 0.00000 0.00000 0.00109 0.00109 1.05557 A54 1.82307 0.00000 0.00000 0.00096 0.00096 1.82403 A55 1.82327 0.00000 0.00000 0.00060 0.00060 1.82386 D1 0.87128 0.00000 0.00000 -0.00030 -0.00030 0.87098 D2 3.11395 0.00000 0.00000 -0.00022 -0.00022 3.11373 D3 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D4 2.90798 0.00000 0.00000 -0.00034 -0.00034 2.90764 D5 -1.13254 -0.00001 0.00000 -0.00026 -0.00026 -1.13280 D6 0.90181 0.00000 0.00000 -0.00034 -0.00034 0.90146 D7 -1.25604 0.00000 0.00000 -0.00024 -0.00024 -1.25628 D8 0.98663 0.00000 0.00000 -0.00016 -0.00016 0.98646 D9 3.02097 0.00000 0.00000 -0.00025 -0.00025 3.02072 D10 1.22197 0.00000 0.00000 0.00036 0.00036 1.22233 D11 -0.95890 0.00000 0.00000 0.00043 0.00043 -0.95847 D12 -2.95610 0.00000 0.00000 0.00046 0.00046 -2.95564 D13 3.01214 -0.00001 0.00000 0.00004 0.00004 3.01218 D14 0.83127 -0.00001 0.00000 0.00011 0.00011 0.83138 D15 -1.16593 0.00000 0.00000 0.00013 0.00013 -1.16579 D16 -0.57044 0.00000 0.00000 0.00145 0.00145 -0.56899 D17 -2.75130 0.00000 0.00000 0.00152 0.00152 -2.74978 D18 1.53468 0.00000 0.00000 0.00154 0.00154 1.53623 D19 1.75945 0.00000 0.00000 0.00063 0.00063 1.76008 D20 -1.13892 -0.00001 0.00000 0.00019 0.00019 -1.13874 D21 -0.09838 0.00001 0.00000 0.00089 0.00089 -0.09749 D22 -2.99675 0.00000 0.00000 0.00045 0.00045 -2.99630 D23 -2.78291 0.00000 0.00000 -0.00059 -0.00059 -2.78350 D24 0.60190 0.00000 0.00000 -0.00103 -0.00103 0.60087 D25 -3.11361 0.00000 0.00000 -0.00019 -0.00019 -3.11381 D26 -0.87089 0.00000 0.00000 -0.00019 -0.00019 -0.87108 D27 1.13529 0.00001 0.00000 -0.00019 -0.00019 1.13510 D28 1.13287 -0.00001 0.00000 -0.00017 -0.00017 1.13270 D29 -2.90759 0.00000 0.00000 -0.00016 -0.00016 -2.90776 D30 -0.90142 0.00000 0.00000 -0.00016 -0.00016 -0.90158 D31 -0.98643 0.00000 0.00000 -0.00011 -0.00011 -0.98654 D32 1.25630 0.00000 0.00000 -0.00011 -0.00011 1.25619 D33 -3.02071 0.00001 0.00000 -0.00011 -0.00011 -3.02082 D34 0.95859 0.00000 0.00000 0.00019 0.00019 0.95878 D35 2.95574 0.00000 0.00000 0.00022 0.00022 2.95596 D36 -1.22229 0.00000 0.00000 0.00023 0.00023 -1.22207 D37 -0.83090 -0.00001 0.00000 -0.00013 -0.00013 -0.83103 D38 1.16625 -0.00001 0.00000 -0.00010 -0.00010 1.16615 D39 -3.01178 -0.00001 0.00000 -0.00009 -0.00009 -3.01188 D40 2.74906 0.00000 0.00000 0.00122 0.00121 2.75028 D41 -1.53697 0.00000 0.00000 0.00125 0.00125 -1.53572 D42 0.56818 0.00000 0.00000 0.00125 0.00125 0.56943 D43 1.13874 -0.00001 0.00000 0.00015 0.00015 1.13889 D44 -1.76043 0.00000 0.00000 0.00052 0.00052 -1.75991 D45 2.99577 0.00000 0.00000 0.00058 0.00058 2.99635 D46 0.09660 0.00001 0.00000 0.00095 0.00095 0.09755 D47 -0.60016 0.00000 0.00000 -0.00083 -0.00083 -0.60098 D48 2.78386 0.00000 0.00000 -0.00046 -0.00046 2.78340 D49 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D50 -1.76419 -0.00001 0.00000 -0.00166 -0.00166 -1.76585 D51 2.00932 0.00001 0.00000 0.00041 0.00041 2.00973 D52 1.76727 -0.00001 0.00000 -0.00145 -0.00145 1.76582 D53 0.00312 -0.00002 0.00000 -0.00318 -0.00318 -0.00005 D54 -2.50656 0.00000 0.00000 -0.00111 -0.00111 -2.50767 D55 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D56 2.50888 -0.00001 0.00000 -0.00128 -0.00128 2.50760 D57 -0.00080 0.00001 0.00000 0.00080 0.00080 -0.00001 D58 -1.91085 0.00000 0.00000 0.00087 0.00087 -1.90998 D59 2.69393 0.00000 0.00000 0.00187 0.00187 2.69580 D60 0.09877 -0.00001 0.00000 0.00015 0.00015 0.09891 D61 1.91078 0.00000 0.00000 -0.00075 -0.00075 1.91003 D62 -0.09748 -0.00001 0.00000 -0.00142 -0.00142 -0.09890 D63 -2.69615 0.00001 0.00000 0.00042 0.00042 -2.69574 D64 -1.77143 0.00000 0.00000 0.00033 0.00033 -1.77110 D65 2.49199 0.00000 0.00000 0.00041 0.00041 2.49240 D66 0.42018 -0.00001 0.00000 0.00031 0.00031 0.42049 D67 0.00119 0.00000 0.00000 -0.00147 -0.00147 -0.00028 D68 2.16131 0.00000 0.00000 -0.00165 -0.00165 2.15965 D69 -2.08784 0.00000 0.00000 -0.00168 -0.00168 -2.08952 D70 -2.15895 0.00000 0.00000 -0.00138 -0.00138 -2.16032 D71 0.00117 0.00000 0.00000 -0.00156 -0.00156 -0.00039 D72 2.03521 0.00000 0.00000 -0.00158 -0.00158 2.03363 D73 2.09037 0.00000 0.00000 -0.00152 -0.00152 2.08885 D74 -2.03269 0.00000 0.00000 -0.00170 -0.00170 -2.03439 D75 0.00135 0.00000 0.00000 -0.00173 -0.00173 -0.00038 D76 -0.45472 0.00000 0.00000 0.00026 0.00026 -0.45446 D77 1.26695 0.00000 0.00000 0.00064 0.00064 1.26759 D78 1.76965 0.00000 0.00000 0.00188 0.00188 1.77153 D79 -0.42199 0.00000 0.00000 0.00200 0.00200 -0.41999 D80 -2.49393 0.00000 0.00000 0.00201 0.00201 -2.49192 D81 0.45553 0.00000 0.00000 -0.00128 -0.00128 0.45425 D82 -1.26581 0.00000 0.00000 -0.00227 -0.00227 -1.26808 D83 -0.15735 0.00000 0.00000 -0.00102 -0.00102 -0.15836 D84 -2.23985 0.00000 0.00000 -0.00104 -0.00104 -2.24089 D85 1.92820 0.00000 0.00000 -0.00097 -0.00097 1.92723 D86 0.15686 0.00000 0.00000 0.00150 0.00150 0.15836 D87 2.23946 0.00000 0.00000 0.00142 0.00142 2.24088 D88 -1.92882 0.00000 0.00000 0.00158 0.00158 -1.92724 D89 -0.00080 0.00001 0.00000 0.00078 0.00078 -0.00002 D90 2.89961 0.00000 0.00000 0.00043 0.00043 2.90004 D91 -2.90045 0.00000 0.00000 0.00035 0.00035 -2.90010 D92 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D93 -1.57577 0.00000 0.00000 -0.00071 -0.00071 -1.57647 D94 -0.48298 0.00000 0.00000 0.00068 0.00068 -0.48230 D95 0.48306 0.00000 0.00000 -0.00075 -0.00075 0.48230 D96 1.57585 0.00001 0.00000 0.00063 0.00063 1.57648 D97 2.59508 0.00000 0.00000 -0.00057 -0.00057 2.59451 D98 -2.59532 0.00001 0.00000 0.00081 0.00081 -2.59450 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003629 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-1.570178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176266 1.364455 0.116928 2 6 0 1.175979 -1.364601 0.115778 3 6 0 -0.739869 0.695022 -0.997922 4 1 0 -0.459984 1.345355 -1.809860 5 6 0 -0.739891 -0.694198 -0.998465 6 1 0 -0.460062 -1.343871 -1.810950 7 1 0 1.073587 -2.444722 0.021295 8 1 0 1.074112 2.444675 0.023312 9 6 0 0.729461 -0.779662 1.440188 10 1 0 -0.253404 -1.184239 1.705746 11 1 0 1.419059 -1.142746 2.214900 12 6 0 0.729407 0.778516 1.440778 13 1 0 -0.253577 1.182843 1.706261 14 1 0 1.418681 1.141072 2.216023 15 8 0 -1.823150 1.148042 -0.248628 16 8 0 -1.823172 -1.147798 -0.249522 17 6 0 2.118460 0.704022 -0.656879 18 1 0 2.684073 1.244799 -1.413211 19 6 0 2.118307 -0.703732 -0.657484 20 1 0 2.683773 -1.243981 -1.414303 21 6 0 -2.431389 -0.000106 0.335175 22 1 0 -3.508180 -0.000011 0.120424 23 1 0 -2.263657 -0.000533 1.420965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729057 0.000000 3 C 2.315730 3.025368 0.000000 4 H 2.527883 3.705175 1.077271 0.000000 5 C 3.025527 2.315499 1.389221 2.212801 0.000000 6 H 3.705308 2.527715 2.212779 2.689226 1.077270 7 H 3.811761 1.089070 3.766354 4.479917 2.718998 8 H 1.089071 3.811760 2.719326 2.631060 3.766585 9 C 2.558885 1.515122 3.205933 4.061193 2.848391 10 H 3.326280 2.145616 3.328377 4.336013 2.790980 11 H 3.278184 2.124763 4.284925 5.091183 3.897175 12 C 1.515120 2.558906 2.848333 3.507507 3.205874 13 H 2.145557 3.326070 2.790529 3.525921 3.327962 14 H 2.124821 3.278465 3.897145 4.447342 4.284925 15 O 3.029350 3.929497 1.392898 2.081970 2.264853 16 O 3.929673 3.029086 2.264869 3.241720 1.392899 17 C 1.386607 2.400931 2.878618 2.896386 3.200293 18 H 2.151539 3.379514 3.492578 3.170573 3.956671 19 C 2.400948 1.386601 3.200247 3.489171 2.878481 20 H 3.379524 2.151543 3.956568 4.091984 3.492371 21 C 3.863267 3.863042 2.263092 3.209031 2.263079 22 H 4.879120 4.878881 3.065504 3.850650 3.065491 23 H 3.923872 3.923683 2.942233 3.937370 2.942223 6 7 8 9 10 6 H 0.000000 7 H 2.630794 0.000000 8 H 4.480099 4.889398 0.000000 9 C 3.507591 2.214522 3.538739 0.000000 10 H 3.526378 2.487389 4.214487 1.095548 0.000000 11 H 4.447360 2.574178 4.218014 1.098888 1.748740 12 C 4.061169 3.538736 2.214525 1.558177 2.211002 13 H 4.335630 4.214227 2.487428 2.211014 2.367082 14 H 5.091280 4.218275 2.574119 2.183154 2.909179 15 O 3.241680 4.622976 3.185803 3.617176 3.423918 16 O 2.081964 3.185369 4.623263 3.083274 2.507703 17 C 3.489201 3.386188 2.140840 2.920330 3.843601 18 H 4.092064 4.273644 2.468860 4.007597 4.925128 19 C 2.896247 2.140847 3.386192 2.516920 3.382418 20 H 3.170331 2.468890 4.273631 3.490422 4.285473 21 C 3.209001 4.284803 4.285178 3.437984 2.832712 22 H 3.850609 5.194134 5.194548 4.506354 3.809095 23 H 3.937358 4.366959 4.367286 3.092921 2.350186 11 12 13 14 15 11 H 0.000000 12 C 2.183147 0.000000 13 H 2.909431 1.095546 0.000000 14 H 2.283819 1.098886 1.748728 0.000000 15 O 4.672109 3.083211 2.507261 4.072348 0.000000 16 O 4.072525 3.617106 3.423536 4.671986 2.295840 17 C 3.485230 2.516979 3.382345 2.989024 3.987495 18 H 4.523695 3.490471 4.285408 3.844907 4.656251 19 C 2.988690 2.920411 3.843473 3.485659 4.373936 20 H 3.844588 4.007683 4.924979 4.524179 5.233825 21 C 4.434517 3.437913 2.832333 4.434289 1.424438 22 H 5.474518 4.506282 3.808734 5.474264 2.072089 23 H 3.936671 3.092853 2.349935 3.936368 2.073840 16 17 18 19 20 16 O 0.000000 17 C 4.373974 0.000000 18 H 5.233922 1.088299 0.000000 19 C 3.987340 1.407755 2.165176 0.000000 20 H 4.656020 2.165176 2.488780 1.088299 0.000000 21 C 1.424428 4.709681 5.547485 4.709585 5.547322 22 H 2.072082 5.723543 6.499660 5.723436 6.499471 23 H 2.073829 4.900692 5.836388 4.900616 5.836263 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -1.194157 -1.364537 0.078111 2 6 0 -1.193897 1.364519 0.078369 3 6 0 0.758502 -0.694521 -0.971082 4 1 0 0.506198 -1.344439 -1.792338 5 6 0 0.758509 0.694700 -0.970913 6 1 0 0.506248 1.344787 -1.792048 7 1 0 -1.088399 2.444690 -0.012050 8 1 0 -1.088876 -2.444709 -0.012556 9 6 0 -0.792323 0.778904 1.416797 10 1 0 0.181008 1.183351 1.715587 11 1 0 -1.507687 1.141587 2.167976 12 6 0 -0.792252 -0.779273 1.416590 13 1 0 0.181220 -1.183731 1.714895 14 1 0 -1.507293 -1.142232 2.167942 15 8 0 1.815884 -1.147917 -0.185882 16 8 0 1.815882 1.147923 -0.185599 17 6 0 -2.109711 -0.703714 -0.726719 18 1 0 -2.649458 -1.244106 -1.501989 19 6 0 -2.109570 0.704041 -0.726598 20 1 0 -2.649181 1.244674 -1.501795 21 6 0 2.404043 -0.000065 0.418707 22 1 0 3.487469 -0.000043 0.240425 23 1 0 2.199756 -0.000195 1.498217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127528 0.9486934 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 650.5348986559 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 -0.000034 0.000138 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003305 -0.000004445 -0.000001711 2 6 -0.000005120 -0.000000545 0.000000835 3 6 -0.000002802 0.000001927 -0.000002156 4 1 0.000001481 -0.000000696 0.000001006 5 6 0.000009319 -0.000003512 0.000001020 6 1 0.000000470 -0.000000728 -0.000000887 7 1 0.000001587 -0.000000191 -0.000001268 8 1 -0.000001480 -0.000000347 -0.000001763 9 6 0.000000549 0.000000043 0.000004293 10 1 0.000000887 -0.000001057 -0.000002354 11 1 -0.000001527 -0.000000308 0.000001341 12 6 -0.000000243 0.000001311 -0.000001434 13 1 -0.000000301 0.000000890 0.000002830 14 1 0.000001417 0.000000542 -0.000000298 15 8 -0.000000852 0.000003563 0.000002220 16 8 -0.000002605 -0.000002127 -0.000002034 17 6 -0.000004353 0.000001882 0.000005284 18 1 -0.000000846 -0.000000064 -0.000000766 19 6 0.000004568 0.000000798 -0.000001831 20 1 -0.000000582 0.000000362 -0.000000273 21 6 -0.000002882 0.000001472 -0.000000097 22 1 0.000000369 0.000000670 -0.000000188 23 1 -0.000000360 0.000000561 -0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009319 RMS 0.000002294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005111 RMS 0.000000938 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00092 0.00100 0.00218 0.00474 Eigenvalues --- 0.00514 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01786 0.01986 0.02298 0.02350 0.02523 Eigenvalues --- 0.02899 0.03113 0.03308 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05288 0.05447 0.05456 0.06141 0.06462 Eigenvalues --- 0.08225 0.08330 0.08880 0.09351 0.11187 Eigenvalues --- 0.11771 0.12154 0.12717 0.15483 0.16208 Eigenvalues --- 0.16907 0.18916 0.23062 0.23910 0.25524 Eigenvalues --- 0.26021 0.27573 0.28224 0.29805 0.30384 Eigenvalues --- 0.30980 0.32070 0.33296 0.33999 0.35164 Eigenvalues --- 0.35186 0.36042 0.36146 0.38806 0.38925 Eigenvalues --- 0.40721 0.40987 0.43198 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 -0.56533 -0.56498 -0.17114 0.17087 0.14943 D59 R10 D50 D52 D24 1 -0.14928 0.13085 -0.11602 0.11594 0.10669 RFO step: Lambda0=8.587412725D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010705 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37610 0.00000 0.00000 -0.00019 -0.00019 4.37590 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R4 2.62031 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R5 4.37566 0.00000 0.00000 0.00022 0.00022 4.37588 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R11 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R17 4.44121 0.00000 0.00000 -0.00011 -0.00011 4.44109 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 4.44073 0.00000 0.00000 0.00053 0.00053 4.44127 R21 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.73933 0.00000 0.00000 -0.00008 -0.00008 1.73925 A2 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A3 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A4 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A7 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A13 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A14 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A15 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A16 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A17 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A18 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A19 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A20 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A23 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A24 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A25 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A26 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A27 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A28 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A29 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 2.15557 0.00000 0.00000 0.00016 0.00016 2.15573 A32 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A33 1.91096 0.00000 0.00000 0.00005 0.00005 1.91101 A34 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A35 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A38 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A39 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A40 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A41 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A42 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A43 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A44 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A45 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A46 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05557 0.00000 0.00000 -0.00005 -0.00005 1.05552 A54 1.82403 0.00000 0.00000 -0.00008 -0.00008 1.82395 A55 1.82386 0.00000 0.00000 0.00010 0.00010 1.82396 D1 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D2 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D3 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13515 D4 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D5 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13275 D6 0.90146 0.00000 0.00000 0.00007 0.00007 0.90153 D7 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25623 D8 0.98646 0.00000 0.00000 0.00004 0.00004 0.98650 D9 3.02072 0.00000 0.00000 0.00006 0.00006 3.02079 D10 1.22233 0.00000 0.00000 -0.00016 -0.00016 1.22217 D11 -0.95847 0.00000 0.00000 -0.00020 -0.00020 -0.95866 D12 -2.95564 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D13 3.01218 0.00000 0.00000 -0.00019 -0.00019 3.01199 D14 0.83138 0.00000 0.00000 -0.00022 -0.00022 0.83116 D15 -1.16579 0.00000 0.00000 -0.00023 -0.00023 -1.16602 D16 -0.56899 0.00000 0.00000 -0.00025 -0.00025 -0.56924 D17 -2.74978 0.00000 0.00000 -0.00029 -0.00029 -2.75007 D18 1.53623 0.00000 0.00000 -0.00029 -0.00029 1.53594 D19 1.76008 0.00000 0.00000 -0.00014 -0.00014 1.75994 D20 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D21 -0.09749 0.00000 0.00000 -0.00006 -0.00006 -0.09754 D22 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D23 -2.78350 0.00000 0.00000 0.00001 0.00001 -2.78348 D24 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D25 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D26 -0.87108 0.00000 0.00000 0.00005 0.00005 -0.87102 D27 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D28 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D29 -2.90776 0.00000 0.00000 0.00005 0.00005 -2.90771 D30 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D31 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D32 1.25619 0.00000 0.00000 0.00003 0.00003 1.25622 D33 -3.02082 0.00000 0.00000 0.00002 0.00002 -3.02080 D34 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D35 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D36 -1.22207 0.00000 0.00000 -0.00015 -0.00015 -1.22221 D37 -0.83103 0.00000 0.00000 -0.00018 -0.00018 -0.83121 D38 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D39 -3.01188 0.00000 0.00000 -0.00015 -0.00015 -3.01202 D40 2.75028 0.00000 0.00000 -0.00028 -0.00028 2.75000 D41 -1.53572 0.00000 0.00000 -0.00028 -0.00028 -1.53601 D42 0.56943 0.00000 0.00000 -0.00025 -0.00025 0.56918 D43 1.13889 0.00000 0.00000 -0.00006 -0.00006 1.13883 D44 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D45 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D46 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D47 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D48 2.78340 0.00000 0.00000 0.00010 0.00010 2.78350 D49 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D50 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D51 2.00973 0.00000 0.00000 0.00003 0.00003 2.00976 D52 1.76582 0.00000 0.00000 -0.00001 -0.00001 1.76580 D53 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D54 -2.50767 0.00000 0.00000 0.00003 0.00003 -2.50763 D55 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D56 2.50760 0.00000 0.00000 0.00005 0.00005 2.50766 D57 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D58 -1.90998 0.00000 0.00000 -0.00005 -0.00005 -1.91003 D59 2.69580 0.00000 0.00000 -0.00004 -0.00004 2.69576 D60 0.09891 0.00000 0.00000 -0.00003 -0.00003 0.09889 D61 1.91003 0.00000 0.00000 -0.00002 -0.00002 1.91001 D62 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D63 -2.69574 0.00000 0.00000 -0.00005 -0.00005 -2.69579 D64 -1.77110 0.00000 0.00000 -0.00017 -0.00017 -1.77127 D65 2.49240 0.00000 0.00000 -0.00020 -0.00020 2.49220 D66 0.42049 0.00000 0.00000 -0.00021 -0.00021 0.42028 D67 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00003 D68 2.15965 0.00000 0.00000 0.00038 0.00038 2.16004 D69 -2.08952 0.00000 0.00000 0.00039 0.00039 -2.08913 D70 -2.16032 0.00000 0.00000 0.00038 0.00038 -2.15995 D71 -0.00039 0.00000 0.00000 0.00044 0.00044 0.00006 D72 2.03363 0.00000 0.00000 0.00044 0.00044 2.03407 D73 2.08885 0.00000 0.00000 0.00038 0.00038 2.08923 D74 -2.03439 0.00000 0.00000 0.00044 0.00044 -2.03395 D75 -0.00038 0.00000 0.00000 0.00045 0.00045 0.00006 D76 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45441 D77 1.26759 0.00000 0.00000 0.00020 0.00020 1.26779 D78 1.77153 0.00000 0.00000 -0.00030 -0.00030 1.77123 D79 -0.41999 0.00000 0.00000 -0.00034 -0.00034 -0.42033 D80 -2.49192 0.00000 0.00000 -0.00033 -0.00033 -2.49225 D81 0.45425 0.00000 0.00000 0.00018 0.00018 0.45443 D82 -1.26808 0.00000 0.00000 0.00033 0.00033 -1.26774 D83 -0.15836 0.00000 0.00000 0.00002 0.00002 -0.15835 D84 -2.24089 0.00000 0.00000 0.00002 0.00001 -2.24087 D85 1.92723 0.00000 0.00000 0.00001 0.00001 1.92724 D86 0.15836 0.00000 0.00000 0.00000 0.00000 0.15836 D87 2.24088 0.00000 0.00000 0.00001 0.00001 2.24089 D88 -1.92724 0.00000 0.00000 0.00001 0.00001 -1.92723 D89 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D90 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D91 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D92 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D93 -1.57647 0.00000 0.00000 0.00003 0.00003 -1.57644 D94 -0.48230 0.00000 0.00000 -0.00002 -0.00002 -0.48232 D95 0.48230 0.00000 0.00000 0.00003 0.00003 0.48233 D96 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D97 2.59451 0.00000 0.00000 0.00003 0.00003 2.59453 D98 -2.59450 0.00000 0.00000 -0.00002 -0.00002 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-2.961689D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(2,19) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3892 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R17 R(10,23) 2.3502 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R20 R(13,23) 2.3499 -DE/DX = 0.0 ! ! R21 R(15,21) 1.4244 -DE/DX = 0.0 ! ! R22 R(16,21) 1.4244 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4078 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0883 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.6562 -DE/DX = 0.0 ! ! A2 A(3,1,12) 93.7161 -DE/DX = 0.0 ! ! A3 A(3,1,17) 98.9687 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.5329 -DE/DX = 0.0 ! ! A5 A(8,1,17) 119.2216 -DE/DX = 0.0 ! ! A6 A(12,1,17) 120.2529 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.6489 -DE/DX = 0.0 ! ! A8 A(5,2,9) 93.7278 -DE/DX = 0.0 ! ! A9 A(5,2,19) 98.9723 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,2,19) 119.2229 -DE/DX = 0.0 ! ! A12 A(9,2,19) 120.2484 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.4733 -DE/DX = 0.0 ! ! A14 A(1,3,5) 106.815 -DE/DX = 0.0 ! ! A15 A(1,3,15) 106.8891 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.1134 -DE/DX = 0.0 ! ! A17 A(4,3,15) 114.2779 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9919 -DE/DX = 0.0 ! ! A19 A(2,5,3) 106.8177 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.4757 -DE/DX = 0.0 ! ! A21 A(2,5,16) 106.8859 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.1112 -DE/DX = 0.0 ! ! A23 A(3,5,16) 108.993 -DE/DX = 0.0 ! ! A24 A(6,5,16) 114.2774 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4941 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.6832 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.7312 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6695 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.6644 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.2788 -DE/DX = 0.0 ! ! A31 A(9,10,23) 123.5049 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.7299 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.4899 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6879 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6655 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.2795 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6688 -DE/DX = 0.0 ! ! A38 A(12,13,23) 123.5193 -DE/DX = 0.0 ! ! A39 A(3,15,21) 106.8824 -DE/DX = 0.0 ! ! A40 A(5,16,21) 106.882 -DE/DX = 0.0 ! ! A41 A(1,17,18) 120.2855 -DE/DX = 0.0 ! ! A42 A(1,17,19) 118.4544 -DE/DX = 0.0 ! ! A43 A(18,17,19) 119.7792 -DE/DX = 0.0 ! ! A44 A(2,19,17) 118.4535 -DE/DX = 0.0 ! ! A45 A(2,19,20) 120.2863 -DE/DX = 0.0 ! ! A46 A(17,19,20) 119.7791 -DE/DX = 0.0 ! ! A47 A(15,21,16) 107.3904 -DE/DX = 0.0 ! ! A48 A(15,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(15,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(16,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(10,23,13) 60.4798 -DE/DX = 0.0 ! ! A54 A(10,23,21) 104.5092 -DE/DX = 0.0 ! ! A55 A(13,23,21) 104.4998 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 49.9033 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.4034 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) -65.0422 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 166.5954 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.9045 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) 51.6499 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) -71.9798 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) 56.5203 -DE/DX = 0.0 ! ! D9 D(17,1,3,15) 173.0747 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 70.0342 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -54.9163 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.3459 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.5851 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.6346 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.7951 -DE/DX = 0.0 ! ! D16 D(17,1,12,9) -32.6005 -DE/DX = 0.0 ! ! D17 D(17,1,12,13) -157.551 -DE/DX = 0.0 ! ! D18 D(17,1,12,14) 88.0193 -DE/DX = 0.0 ! ! D19 D(3,1,17,18) 100.8452 -DE/DX = 0.0 ! ! D20 D(3,1,17,19) -65.2448 -DE/DX = 0.0 ! ! D21 D(8,1,17,18) -5.5855 -DE/DX = 0.0 ! ! D22 D(8,1,17,19) -171.6755 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -159.4826 -DE/DX = 0.0 ! ! D24 D(12,1,17,19) 34.4275 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.4081 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -49.9089 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) 65.0364 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.8987 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -166.6021 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) -51.6567 -DE/DX = 0.0 ! ! D31 D(19,2,5,3) -56.5247 -DE/DX = 0.0 ! ! D32 D(19,2,5,6) 71.9744 -DE/DX = 0.0 ! ! D33 D(19,2,5,16) -173.0802 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 54.934 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.3642 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -70.0192 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.6145 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.8157 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.5677 -DE/DX = 0.0 ! ! D40 D(19,2,9,10) 157.5793 -DE/DX = 0.0 ! ! D41 D(19,2,9,11) -87.9905 -DE/DX = 0.0 ! ! D42 D(19,2,9,12) 32.6261 -DE/DX = 0.0 ! ! D43 D(5,2,19,17) 65.2534 -DE/DX = 0.0 ! ! D44 D(5,2,19,20) -100.8355 -DE/DX = 0.0 ! ! D45 D(7,2,19,17) 171.6782 -DE/DX = 0.0 ! ! D46 D(7,2,19,20) 5.5893 -DE/DX = 0.0 ! ! D47 D(9,2,19,17) -34.4338 -DE/DX = 0.0 ! ! D48 D(9,2,19,20) 159.4773 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0014 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.1756 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) 115.1488 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.1739 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0031 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) -143.6787 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) -115.1479 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) 143.6751 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) -0.0005 -DE/DX = 0.0 ! ! D58 D(1,3,15,21) -109.434 -DE/DX = 0.0 ! ! D59 D(4,3,15,21) 154.458 -DE/DX = 0.0 ! ! D60 D(5,3,15,21) 5.6674 -DE/DX = 0.0 ! ! D61 D(2,5,16,21) 109.4368 -DE/DX = 0.0 ! ! D62 D(3,5,16,21) -5.6666 -DE/DX = 0.0 ! ! D63 D(6,5,16,21) -154.4543 -DE/DX = 0.0 ! ! D64 D(2,9,10,23) -101.4766 -DE/DX = 0.0 ! ! D65 D(11,9,10,23) 142.8039 -DE/DX = 0.0 ! ! D66 D(12,9,10,23) 24.0923 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0163 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) 123.7391 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) -119.7206 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -123.7774 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.0221 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.5183 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 119.6824 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.5622 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0219 -DE/DX = 0.0 ! ! D76 D(9,10,23,13) -26.0385 -DE/DX = 0.0 ! ! D77 D(9,10,23,21) 72.6273 -DE/DX = 0.0 ! ! D78 D(1,12,13,23) 101.5012 -DE/DX = 0.0 ! ! D79 D(9,12,13,23) -24.0637 -DE/DX = 0.0 ! ! D80 D(14,12,13,23) -142.7762 -DE/DX = 0.0 ! ! D81 D(12,13,23,10) 26.0264 -DE/DX = 0.0 ! ! D82 D(12,13,23,21) -72.6554 -DE/DX = 0.0 ! ! D83 D(3,15,21,16) -9.0735 -DE/DX = 0.0 ! ! D84 D(3,15,21,22) -128.3933 -DE/DX = 0.0 ! ! D85 D(3,15,21,23) 110.4222 -DE/DX = 0.0 ! ! D86 D(5,16,21,15) 9.0732 -DE/DX = 0.0 ! ! D87 D(5,16,21,22) 128.3929 -DE/DX = 0.0 ! ! D88 D(5,16,21,23) -110.4227 -DE/DX = 0.0 ! ! D89 D(1,17,19,2) -0.0012 -DE/DX = 0.0 ! ! D90 D(1,17,19,20) 166.1601 -DE/DX = 0.0 ! ! D91 D(18,17,19,2) -166.1635 -DE/DX = 0.0 ! ! D92 D(18,17,19,20) -0.0022 -DE/DX = 0.0 ! ! D93 D(15,21,23,10) -90.3254 -DE/DX = 0.0 ! ! D94 D(15,21,23,13) -27.6338 -DE/DX = 0.0 ! ! D95 D(16,21,23,10) 27.634 -DE/DX = 0.0 ! ! D96 D(16,21,23,13) 90.3255 -DE/DX = 0.0 ! ! D97 D(22,21,23,10) 148.6544 -DE/DX = 0.0 ! ! D98 D(22,21,23,13) -148.6541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176266 1.364455 0.116928 2 6 0 1.175979 -1.364601 0.115778 3 6 0 -0.739869 0.695022 -0.997922 4 1 0 -0.459984 1.345355 -1.809860 5 6 0 -0.739891 -0.694198 -0.998465 6 1 0 -0.460062 -1.343871 -1.810950 7 1 0 1.073587 -2.444722 0.021295 8 1 0 1.074112 2.444675 0.023312 9 6 0 0.729461 -0.779662 1.440188 10 1 0 -0.253404 -1.184239 1.705746 11 1 0 1.419059 -1.142746 2.214900 12 6 0 0.729407 0.778516 1.440778 13 1 0 -0.253577 1.182843 1.706261 14 1 0 1.418681 1.141072 2.216023 15 8 0 -1.823150 1.148042 -0.248628 16 8 0 -1.823172 -1.147798 -0.249522 17 6 0 2.118460 0.704022 -0.656879 18 1 0 2.684073 1.244799 -1.413211 19 6 0 2.118307 -0.703732 -0.657484 20 1 0 2.683773 -1.243981 -1.414303 21 6 0 -2.431389 -0.000106 0.335175 22 1 0 -3.508180 -0.000011 0.120424 23 1 0 -2.263657 -0.000533 1.420965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729057 0.000000 3 C 2.315730 3.025368 0.000000 4 H 2.527883 3.705175 1.077271 0.000000 5 C 3.025527 2.315499 1.389221 2.212801 0.000000 6 H 3.705308 2.527715 2.212779 2.689226 1.077270 7 H 3.811761 1.089070 3.766354 4.479917 2.718998 8 H 1.089071 3.811760 2.719326 2.631060 3.766585 9 C 2.558885 1.515122 3.205933 4.061193 2.848391 10 H 3.326280 2.145616 3.328377 4.336013 2.790980 11 H 3.278184 2.124763 4.284925 5.091183 3.897175 12 C 1.515120 2.558906 2.848333 3.507507 3.205874 13 H 2.145557 3.326070 2.790529 3.525921 3.327962 14 H 2.124821 3.278465 3.897145 4.447342 4.284925 15 O 3.029350 3.929497 1.392898 2.081970 2.264853 16 O 3.929673 3.029086 2.264869 3.241720 1.392899 17 C 1.386607 2.400931 2.878618 2.896386 3.200293 18 H 2.151539 3.379514 3.492578 3.170573 3.956671 19 C 2.400948 1.386601 3.200247 3.489171 2.878481 20 H 3.379524 2.151543 3.956568 4.091984 3.492371 21 C 3.863267 3.863042 2.263092 3.209031 2.263079 22 H 4.879120 4.878881 3.065504 3.850650 3.065491 23 H 3.923872 3.923683 2.942233 3.937370 2.942223 6 7 8 9 10 6 H 0.000000 7 H 2.630794 0.000000 8 H 4.480099 4.889398 0.000000 9 C 3.507591 2.214522 3.538739 0.000000 10 H 3.526378 2.487389 4.214487 1.095548 0.000000 11 H 4.447360 2.574178 4.218014 1.098888 1.748740 12 C 4.061169 3.538736 2.214525 1.558177 2.211002 13 H 4.335630 4.214227 2.487428 2.211014 2.367082 14 H 5.091280 4.218275 2.574119 2.183154 2.909179 15 O 3.241680 4.622976 3.185803 3.617176 3.423918 16 O 2.081964 3.185369 4.623263 3.083274 2.507703 17 C 3.489201 3.386188 2.140840 2.920330 3.843601 18 H 4.092064 4.273644 2.468860 4.007597 4.925128 19 C 2.896247 2.140847 3.386192 2.516920 3.382418 20 H 3.170331 2.468890 4.273631 3.490422 4.285473 21 C 3.209001 4.284803 4.285178 3.437984 2.832712 22 H 3.850609 5.194134 5.194548 4.506354 3.809095 23 H 3.937358 4.366959 4.367286 3.092921 2.350186 11 12 13 14 15 11 H 0.000000 12 C 2.183147 0.000000 13 H 2.909431 1.095546 0.000000 14 H 2.283819 1.098886 1.748728 0.000000 15 O 4.672109 3.083211 2.507261 4.072348 0.000000 16 O 4.072525 3.617106 3.423536 4.671986 2.295840 17 C 3.485230 2.516979 3.382345 2.989024 3.987495 18 H 4.523695 3.490471 4.285408 3.844907 4.656251 19 C 2.988690 2.920411 3.843473 3.485659 4.373936 20 H 3.844588 4.007683 4.924979 4.524179 5.233825 21 C 4.434517 3.437913 2.832333 4.434289 1.424438 22 H 5.474518 4.506282 3.808734 5.474264 2.072089 23 H 3.936671 3.092853 2.349935 3.936368 2.073840 16 17 18 19 20 16 O 0.000000 17 C 4.373974 0.000000 18 H 5.233922 1.088299 0.000000 19 C 3.987340 1.407755 2.165176 0.000000 20 H 4.656020 2.165176 2.488780 1.088299 0.000000 21 C 1.424428 4.709681 5.547485 4.709585 5.547322 22 H 2.072082 5.723543 6.499660 5.723436 6.499471 23 H 2.073829 4.900692 5.836388 4.900616 5.836263 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -1.194157 -1.364537 0.078111 2 6 0 -1.193897 1.364519 0.078369 3 6 0 0.758502 -0.694521 -0.971082 4 1 0 0.506198 -1.344439 -1.792338 5 6 0 0.758509 0.694700 -0.970913 6 1 0 0.506248 1.344787 -1.792048 7 1 0 -1.088399 2.444690 -0.012050 8 1 0 -1.088876 -2.444709 -0.012556 9 6 0 -0.792323 0.778904 1.416797 10 1 0 0.181008 1.183351 1.715587 11 1 0 -1.507687 1.141587 2.167976 12 6 0 -0.792252 -0.779273 1.416590 13 1 0 0.181220 -1.183731 1.714895 14 1 0 -1.507293 -1.142232 2.167942 15 8 0 1.815884 -1.147917 -0.185882 16 8 0 1.815882 1.147923 -0.185599 17 6 0 -2.109711 -0.703714 -0.726719 18 1 0 -2.649458 -1.244106 -1.501989 19 6 0 -2.109570 0.704041 -0.726598 20 1 0 -2.649181 1.244674 -1.501795 21 6 0 2.404043 -0.000065 0.418707 22 1 0 3.487469 -0.000043 0.240425 23 1 0 2.199756 -0.000195 1.498217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127528 0.9486934 ********************************************************************** 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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -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 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 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 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 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 -0.00002 0.00000 0.00004 -0.00011 -0.00023 2 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00115 0.00006 -0.00079 0.00147 0.00369 7 3PX -0.00004 -0.00012 -0.00019 0.00090 0.00076 8 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 9 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 10 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 12 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 13 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 14 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00080 0.00082 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00075 23 3PY 0.00038 -0.00031 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 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175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72536 5 2PZ 0.68244 6 3S 0.59618 7 3PX 0.32768 8 3PY 0.24310 9 3PZ 0.25796 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72534 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32766 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65431 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26763 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.52970 47 2S 0.30213 48 5 C 1S 1.99219 49 2S 0.70394 50 2PX 0.59316 51 2PY 0.75710 52 2PZ 0.65429 53 3S 0.49499 54 3PX 0.25385 55 3PY 0.17400 56 3PZ 0.26763 57 4XX -0.00742 58 4YY 0.00527 59 4ZZ -0.00003 60 4XY 0.01112 61 4XZ 0.01091 62 4YZ 0.01425 63 6 H 1S 0.52971 64 2S 0.30213 65 7 H 1S 0.53359 66 2S 0.34361 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58935 75 3PX 0.33283 76 3PY 0.27009 77 3PZ 0.28728 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32148 86 11 H 1S 0.52953 87 2S 0.32409 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58935 94 3PX 0.33284 95 3PY 0.27010 96 3PZ 0.28727 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00968 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32146 105 14 H 1S 0.52953 106 2S 0.32410 107 15 O 1S 1.99234 108 2S 0.89932 109 2PX 0.93697 110 2PY 0.96358 111 2PZ 1.01233 112 3S 1.00625 113 3PX 0.52123 114 3PY 0.55961 115 3PZ 0.56877 116 4XX 0.00128 117 4YY -0.00122 118 4ZZ -0.00484 119 4XY 0.00765 120 4XZ 0.00371 121 4YZ 0.00696 122 16 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93698 125 2PY 0.96356 126 2PZ 1.01236 127 3S 1.00625 128 3PX 0.52123 129 3PY 0.55959 130 3PZ 0.56879 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00484 134 4XY 0.00765 135 4XZ 0.00371 136 4YZ 0.00696 137 17 C 1S 1.99191 138 2S 0.70501 139 2PX 0.64895 140 2PY 0.74796 141 2PZ 0.68314 142 3S 0.50002 143 3PX 0.32197 144 3PY 0.20202 145 3PZ 0.30110 146 4XX -0.01176 147 4YY 0.00154 148 4ZZ -0.00528 149 4XY 0.00869 150 4XZ 0.00540 151 4YZ 0.00997 152 18 H 1S 0.53307 153 2S 0.35110 154 19 C 1S 1.99191 155 2S 0.70501 156 2PX 0.64895 157 2PY 0.74795 158 2PZ 0.68316 159 3S 0.50002 160 3PX 0.32195 161 3PY 0.20204 162 3PZ 0.30110 163 4XX -0.01176 164 4YY 0.00155 165 4ZZ -0.00528 166 4XY 0.00869 167 4XZ 0.00540 168 4YZ 0.00997 169 20 H 1S 0.53307 170 2S 0.35110 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999246 -0.022711 0.109650 -0.018621 -0.006325 0.001041 2 C -0.022711 4.999291 -0.006325 0.001041 0.109668 -0.018631 3 C 0.109650 -0.006325 4.923717 0.381031 0.490221 -0.042178 4 H -0.018621 0.001041 0.381031 0.540689 -0.042178 -0.000192 5 C -0.006325 0.109668 0.490221 -0.042178 4.923714 0.381034 6 H 0.001041 -0.018631 -0.042178 -0.000192 0.381034 0.540700 7 H 0.000137 0.361915 0.001100 -0.000034 -0.008905 -0.000381 8 H 0.361913 0.000137 -0.008899 -0.000379 0.001099 -0.000034 9 C -0.033027 0.374473 -0.014423 0.000286 -0.004127 0.000462 10 H 0.001390 -0.033811 0.000554 -0.000050 -0.010500 0.000522 11 H 0.002383 -0.039439 0.000341 0.000003 0.002065 -0.000059 12 C 0.374478 -0.033020 -0.004115 0.000460 -0.014419 0.000286 13 H -0.033822 0.001387 -0.010515 0.000523 0.000553 -0.000050 14 H -0.039429 0.002385 0.002064 -0.000059 0.000341 0.000003 15 O -0.010793 -0.000389 0.230651 -0.036732 -0.039178 0.002500 16 O -0.000388 -0.010800 -0.039177 0.002500 0.230647 -0.036732 17 C 0.553435 -0.043944 -0.016884 -0.004213 -0.022830 0.002105 18 H -0.052126 0.006077 0.000631 0.000297 -0.000074 0.000020 19 C -0.043943 0.553399 -0.022840 0.002107 -0.016904 -0.004215 20 H 0.006077 -0.052128 -0.000074 0.000020 0.000631 0.000298 21 C 0.000260 0.000260 -0.058174 0.005649 -0.058176 0.005649 22 H -0.000074 -0.000074 0.003983 0.000081 0.003982 0.000081 23 H 0.000715 0.000715 0.004888 -0.000394 0.004888 -0.000394 7 8 9 10 11 12 1 C 0.000137 0.361913 -0.033027 0.001390 0.002383 0.374478 2 C 0.361915 0.000137 0.374473 -0.033811 -0.039439 -0.033020 3 C 0.001100 -0.008899 -0.014423 0.000554 0.000341 -0.004115 4 H -0.000034 -0.000379 0.000286 -0.000050 0.000003 0.000460 5 C -0.008905 0.001099 -0.004127 -0.010500 0.002065 -0.014419 6 H -0.000381 -0.000034 0.000462 0.000522 -0.000059 0.000286 7 H 0.613631 -0.000004 -0.051199 -0.000667 -0.000655 0.005215 8 H -0.000004 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.051199 0.005215 5.060580 0.352752 0.375820 0.333679 10 H -0.000667 -0.000156 0.352752 0.605942 -0.042566 -0.027677 11 H -0.000655 -0.000112 0.375820 -0.042566 0.602092 -0.034060 12 C 0.005215 -0.051200 0.333679 -0.027677 -0.034060 5.060601 13 H -0.000156 -0.000664 -0.027675 -0.012413 0.004406 0.352741 14 H -0.000112 -0.000657 -0.034061 0.004404 -0.012447 0.375817 15 O -0.000011 0.000523 0.000321 0.000123 -0.000028 -0.004502 16 O 0.000524 -0.000011 -0.004492 0.013071 0.000029 0.000320 17 C 0.007379 -0.042415 -0.031229 0.001073 0.001689 -0.023519 18 H -0.000145 -0.007995 -0.000156 0.000017 -0.000001 0.005698 19 C -0.042416 0.007379 -0.023518 0.003494 -0.005866 -0.031232 20 H -0.007994 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 21 C -0.000038 -0.000038 -0.000449 -0.000291 -0.000014 -0.000449 22 H 0.000000 0.000000 0.000066 0.000259 -0.000002 0.000065 23 H 0.000009 0.000009 0.000521 -0.001802 0.000088 0.000523 13 14 15 16 17 18 1 C -0.033822 -0.039429 -0.010793 -0.000388 0.553435 -0.052126 2 C 0.001387 0.002385 -0.000389 -0.010800 -0.043944 0.006077 3 C -0.010515 0.002064 0.230651 -0.039177 -0.016884 0.000631 4 H 0.000523 -0.000059 -0.036732 0.002500 -0.004213 0.000297 5 C 0.000553 0.000341 -0.039178 0.230647 -0.022830 -0.000074 6 H -0.000050 0.000003 0.002500 -0.036732 0.002105 0.000020 7 H -0.000156 -0.000112 -0.000011 0.000524 0.007379 -0.000145 8 H -0.000664 -0.000657 0.000523 -0.000011 -0.042415 -0.007995 9 C -0.027675 -0.034061 0.000321 -0.004492 -0.031229 -0.000156 10 H -0.012413 0.004404 0.000123 0.013071 0.001073 0.000017 11 H 0.004406 -0.012447 -0.000028 0.000029 0.001689 -0.000001 12 C 0.352741 0.375817 -0.004502 0.000320 -0.023519 0.005698 13 H 0.605955 -0.042571 0.013086 0.000124 0.003492 -0.000199 14 H -0.042571 0.602097 0.000029 -0.000028 -0.005860 -0.000050 15 O 0.013086 0.000029 8.190558 -0.042487 0.000580 -0.000014 16 O 0.000124 -0.000028 -0.042487 8.190574 0.000474 0.000001 17 C 0.003492 -0.005860 0.000580 0.000474 4.906195 0.367130 18 H -0.000199 -0.000050 -0.000014 0.000001 0.367130 0.624219 19 C 0.001074 0.001687 0.000474 0.000580 0.509928 -0.051752 20 H 0.000017 -0.000001 0.000001 -0.000014 -0.051750 -0.007408 21 C -0.000292 -0.000014 0.255652 0.255656 -0.000126 0.000000 22 H 0.000259 -0.000002 -0.035468 -0.035469 0.000006 0.000000 23 H -0.001806 0.000088 -0.050948 -0.050950 -0.000062 0.000000 19 20 21 22 23 1 C -0.043943 0.006077 0.000260 -0.000074 0.000715 2 C 0.553399 -0.052128 0.000260 -0.000074 0.000715 3 C -0.022840 -0.000074 -0.058174 0.003983 0.004888 4 H 0.002107 0.000020 0.005649 0.000081 -0.000394 5 C -0.016904 0.000631 -0.058176 0.003982 0.004888 6 H -0.004215 0.000298 0.005649 0.000081 -0.000394 7 H -0.042416 -0.007994 -0.000038 0.000000 0.000009 8 H 0.007379 -0.000145 -0.000038 0.000000 0.000009 9 C -0.023518 0.005698 -0.000449 0.000066 0.000521 10 H 0.003494 -0.000199 -0.000291 0.000259 -0.001802 11 H -0.005866 -0.000050 -0.000014 -0.000002 0.000088 12 C -0.031232 -0.000156 -0.000449 0.000065 0.000523 13 H 0.001074 0.000017 -0.000292 0.000259 -0.001806 14 H 0.001687 -0.000001 -0.000014 -0.000002 0.000088 15 O 0.000474 0.000001 0.255652 -0.035468 -0.050948 16 O 0.000580 -0.000014 0.255656 -0.035469 -0.050950 17 C 0.509928 -0.051750 -0.000126 0.000006 -0.000062 18 H -0.051752 -0.007408 0.000000 0.000000 0.000000 19 C 4.906267 0.367132 -0.000126 0.000006 -0.000062 20 H 0.367132 0.624218 0.000000 0.000000 0.000000 21 C -0.000126 0.000000 4.669072 0.366229 0.360618 22 H 0.000006 0.000000 0.366229 0.618284 -0.072751 23 H -0.000062 0.000000 0.360618 -0.072751 0.665555 Mulliken charges: 1 1 C -0.149464 2 C -0.149479 3 C 0.074773 4 H 0.168163 5 C 0.074772 6 H 0.168165 7 H 0.122809 8 H 0.122801 9 C -0.285516 10 H 0.146531 11 H 0.146382 12 C -0.285535 13 H 0.146546 14 H 0.146374 15 O -0.473950 16 O -0.473953 17 C -0.110655 18 H 0.115828 19 C -0.110652 20 H 0.115826 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026663 2 C -0.026670 3 C 0.242937 5 C 0.242937 9 C 0.007398 12 C 0.007385 15 O -0.473950 16 O -0.473953 17 C 0.005173 19 C 0.005175 21 C 0.490231 Electronic spatial extent (au): = 1462.8648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= 2.5926 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5926 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3305 YYY= 0.0015 ZZZ= -4.5903 XYY= -4.5858 XXY= -0.0014 XXZ= 2.3238 XZZ= 4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3289 YYYY= -454.0202 ZZZZ= -400.8118 XXXY= -0.0009 XXXZ= 25.2478 YYYX= 0.0024 YYYZ= -0.0013 ZZZX= -1.4232 ZZZY= 0.0022 XXYY= -270.3029 XXZZ= -230.4579 YYZZ= -137.0173 XXYZ= -0.0022 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505348986559D+02 E-N=-2.466038298531D+03 KE= 4.958567373001D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890006 7 O -10.186414 15.884508 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296506 13 O -1.013195 2.785728 14 O -0.829085 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473756 17 O -0.728678 1.513929 18 O -0.643757 1.895237 19 O -0.614530 1.756531 20 O -0.603989 1.457208 21 O -0.584677 1.408521 22 O -0.532375 1.336075 23 O -0.511542 1.178822 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573919 27 O -0.443553 1.143058 28 O -0.441043 1.573733 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292317 33 O -0.373292 1.575207 34 O -0.355257 2.366470 35 O -0.348820 1.413681 36 O -0.328580 1.796963 37 O -0.319425 1.470154 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798739 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940086 45 V 0.112325 0.984519 46 V 0.119134 1.770385 47 V 0.122466 1.842641 48 V 0.123156 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535423 51 V 0.145258 1.041201 52 V 0.163942 1.653372 53 V 0.171442 1.388384 54 V 0.177647 1.367806 55 V 0.192701 1.270979 56 V 0.197772 2.353388 57 V 0.203001 1.219663 58 V 0.228889 1.314341 59 V 0.236117 1.143585 60 V 0.242722 1.412691 61 V 0.249114 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752319 65 V 0.370133 2.525625 66 V 0.432158 1.929584 67 V 0.473980 1.814293 68 V 0.477971 1.842659 69 V 0.491401 1.616046 70 V 0.508307 2.036394 71 V 0.523167 2.095515 72 V 0.546532 2.522544 73 V 0.547871 1.755755 74 V 0.548668 2.108092 75 V 0.568907 2.371585 76 V 0.579344 2.171924 77 V 0.607435 2.323820 78 V 0.613354 1.950983 79 V 0.618225 1.942442 80 V 0.636305 2.358907 81 V 0.663090 2.521669 82 V 0.678634 2.532045 83 V 0.712830 2.399501 84 V 0.722927 2.418486 85 V 0.740942 2.512550 86 V 0.751900 2.579565 87 V 0.775363 2.174660 88 V 0.795746 2.393704 89 V 0.798773 2.614824 90 V 0.810711 2.532981 91 V 0.828473 2.500811 92 V 0.842111 2.285814 93 V 0.854432 2.766062 94 V 0.864505 2.706409 95 V 0.880606 2.597067 96 V 0.884448 2.489285 97 V 0.885197 2.710953 98 V 0.887089 2.868300 99 V 0.898056 2.577239 100 V 0.913856 2.700551 101 V 0.937165 2.656038 102 V 0.940304 2.589414 103 V 0.951236 2.714938 104 V 1.007936 2.256276 105 V 1.014390 2.336384 106 V 1.022947 2.836205 107 V 1.027251 2.464852 108 V 1.092089 3.076118 109 V 1.099206 2.654191 110 V 1.114140 2.823579 111 V 1.149207 2.616015 112 V 1.151875 2.999892 113 V 1.189465 2.470873 114 V 1.204054 2.548157 115 V 1.251267 2.394755 116 V 1.264387 2.522644 117 V 1.367263 2.620158 118 V 1.370461 2.851776 119 V 1.398334 2.557560 120 V 1.427037 2.655099 121 V 1.432163 2.569741 122 V 1.438602 2.643871 123 V 1.475739 2.604535 124 V 1.492041 2.727375 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848131 128 V 1.661095 2.867851 129 V 1.720443 2.847289 130 V 1.723417 2.956502 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369062 137 V 1.908422 3.243955 138 V 1.935621 3.247707 139 V 1.958247 3.419431 140 V 1.976522 3.549612 141 V 1.978380 3.699467 142 V 1.981013 3.551598 143 V 2.000535 3.502407 144 V 2.019366 3.666498 145 V 2.041609 3.521288 146 V 2.088900 3.490911 147 V 2.120238 3.689762 148 V 2.140827 3.517964 149 V 2.160187 3.640527 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262027 3.557636 153 V 2.279916 3.600192 154 V 2.291931 3.680238 155 V 2.309615 3.817480 156 V 2.318551 3.601923 157 V 2.371169 3.779161 158 V 2.401507 3.844964 159 V 2.434357 3.875077 160 V 2.448087 3.771397 161 V 2.451442 3.854191 162 V 2.484078 3.927507 163 V 2.522244 3.909222 164 V 2.545379 4.007374 165 V 2.598900 4.362534 166 V 2.627404 4.427864 167 V 2.645181 4.262202 168 V 2.675687 4.223225 169 V 2.692959 4.304452 170 V 2.694419 4.369060 171 V 2.736159 4.291615 172 V 2.765914 4.303023 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768117 177 V 3.105760 4.916550 178 V 3.131189 4.838727 179 V 4.006221 10.862460 180 V 4.105777 10.794556 181 V 4.127667 10.147716 182 V 4.252022 10.394595 183 V 4.268090 10.250249 184 V 4.362069 10.479366 185 V 4.370179 10.258846 186 V 4.448584 10.340603 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874521 11.552624 Total kinetic energy from orbitals= 4.958567373001D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|HA3915|19-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.17 62659235,1.364455303,0.1169277625|C,1.1759794775,-1.364600996,0.115777 8847|C,-0.7398694732,0.6950224269,-0.9979216466|H,-0.4599842216,1.3453 552195,-1.8098603072|C,-0.73989091,-0.694198367,-0.9984654521|H,-0.460 0615807,-1.3438705996,-1.810950328|H,1.0735874793,-2.4447222442,0.0212 948713|H,1.0741122864,2.4446754248,0.0233116831|C,0.7294605246,-0.7796 61664,1.4401881876|H,-0.2534040404,-1.1842385886,1.7057462999|H,1.4190 589655,-1.1427460205,2.2148995281|C,0.7294070483,0.7785156667,1.440777 8459|H,-0.2535772821,1.1828430588,1.7062606832|H,1.4186809401,1.141072 2593,2.2160228613|O,-1.8231501414,1.1480421959,-0.2486280704|O,-1.8231 723465,-1.1477975819,-0.2495220992|C,2.1184604705,0.7040224698,-0.6568 78653|H,2.6840725086,1.2447988194,-1.4132105928|C,2.1183065763,-0.7037 320349,-0.6574837518|H,2.683772735,-1.2439807548,-1.4143025341|C,-2.43 13892072,-0.0001055758,0.3351745805|H,-3.5081799071,-0.0000109848,0.12 04244869|H,-2.2636568254,-0.0005334321,1.4209647601||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.488669|RMSD=4.892e-009|RMSF=2.294e-006|Dipol e=-0.111088,0.0000259,-0.1022884|Quadrupole=-1.0475952,-1.3270102,2.37 46054,0.00108,-2.0476175,-0.0013667|PG=C01 [X(C9H12O2)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 16 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 14:14:54 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\2\exo ts b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1762659235,1.364455303,0.1169277625 C,0,1.1759794775,-1.364600996,0.1157778847 C,0,-0.7398694732,0.6950224269,-0.9979216466 H,0,-0.4599842216,1.3453552195,-1.8098603072 C,0,-0.73989091,-0.694198367,-0.9984654521 H,0,-0.4600615807,-1.3438705996,-1.810950328 H,0,1.0735874793,-2.4447222442,0.0212948713 H,0,1.0741122864,2.4446754248,0.0233116831 C,0,0.7294605246,-0.779661664,1.4401881876 H,0,-0.2534040404,-1.1842385886,1.7057462999 H,0,1.4190589655,-1.1427460205,2.2148995281 C,0,0.7294070483,0.7785156667,1.4407778459 H,0,-0.2535772821,1.1828430588,1.7062606832 H,0,1.4186809401,1.1410722593,2.2160228613 O,0,-1.8231501414,1.1480421959,-0.2486280704 O,0,-1.8231723465,-1.1477975819,-0.2495220992 C,0,2.1184604705,0.7040224698,-0.656878653 H,0,2.6840725086,1.2447988194,-1.4132105928 C,0,2.1183065763,-0.7037320349,-0.6574837518 H,0,2.683772735,-1.2439807548,-1.4143025341 C,0,-2.4313892072,-0.0001055758,0.3351745805 H,0,-3.5081799071,-0.0000109848,0.1204244869 H,0,-2.2636568254,-0.0005334321,1.4209647601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3157 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3155 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R17 R(10,23) 2.3502 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(13,23) 2.3499 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4078 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0883 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.6562 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 93.7161 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 98.9687 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.5329 calculate D2E/DX2 analytically ! ! A5 A(8,1,17) 119.2216 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 120.2529 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.6489 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 93.7278 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 98.9723 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(7,2,19) 119.2229 calculate D2E/DX2 analytically ! ! A12 A(9,2,19) 120.2484 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.4733 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 106.815 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 106.8891 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.1134 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 114.2779 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 108.9919 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 106.8177 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.4757 calculate D2E/DX2 analytically ! ! A21 A(2,5,16) 106.8859 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 127.1112 calculate D2E/DX2 analytically ! ! A23 A(3,5,16) 108.993 calculate D2E/DX2 analytically ! ! A24 A(6,5,16) 114.2774 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4941 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.6832 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.7312 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.6695 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 111.6644 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2788 calculate D2E/DX2 analytically ! ! A31 A(9,10,23) 123.5049 calculate D2E/DX2 analytically ! ! A32 A(1,12,9) 112.7299 calculate D2E/DX2 analytically ! ! A33 A(1,12,13) 109.4899 calculate D2E/DX2 analytically ! ! A34 A(1,12,14) 107.6879 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 111.6655 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 109.2795 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 105.6688 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 123.5193 calculate D2E/DX2 analytically ! ! A39 A(3,15,21) 106.8824 calculate D2E/DX2 analytically ! ! A40 A(5,16,21) 106.882 calculate D2E/DX2 analytically ! ! A41 A(1,17,18) 120.2855 calculate D2E/DX2 analytically ! ! A42 A(1,17,19) 118.4544 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 119.7792 calculate D2E/DX2 analytically ! ! A44 A(2,19,17) 118.4535 calculate D2E/DX2 analytically ! ! A45 A(2,19,20) 120.2863 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 119.7791 calculate D2E/DX2 analytically ! ! A47 A(15,21,16) 107.3904 calculate D2E/DX2 analytically ! ! A48 A(15,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(15,21,23) 109.8871 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 109.8869 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(10,23,13) 60.4798 calculate D2E/DX2 analytically ! ! A54 A(10,23,21) 104.5092 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 104.4998 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 49.9033 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.4034 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) -65.0422 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 166.5954 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.9045 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) 51.6499 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) -71.9798 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) 56.5203 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,15) 173.0747 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 70.0342 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -54.9163 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.3459 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.5851 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.6346 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.7951 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,9) -32.6005 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,13) -157.551 calculate D2E/DX2 analytically ! ! D18 D(17,1,12,14) 88.0193 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,18) 100.8452 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,19) -65.2448 calculate D2E/DX2 analytically ! ! D21 D(8,1,17,18) -5.5855 calculate D2E/DX2 analytically ! ! D22 D(8,1,17,19) -171.6755 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -159.4826 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,19) 34.4275 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.4081 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -49.9089 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) 65.0364 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.8987 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -166.6021 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) -51.6567 calculate D2E/DX2 analytically ! ! D31 D(19,2,5,3) -56.5247 calculate D2E/DX2 analytically ! ! D32 D(19,2,5,6) 71.9744 calculate D2E/DX2 analytically ! ! D33 D(19,2,5,16) -173.0802 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 54.934 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.3642 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -70.0192 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.6145 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.8157 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.5677 calculate D2E/DX2 analytically ! ! D40 D(19,2,9,10) 157.5793 calculate D2E/DX2 analytically ! ! D41 D(19,2,9,11) -87.9905 calculate D2E/DX2 analytically ! ! D42 D(19,2,9,12) 32.6261 calculate D2E/DX2 analytically ! ! D43 D(5,2,19,17) 65.2534 calculate D2E/DX2 analytically ! ! D44 D(5,2,19,20) -100.8355 calculate D2E/DX2 analytically ! ! D45 D(7,2,19,17) 171.6782 calculate D2E/DX2 analytically ! ! D46 D(7,2,19,20) 5.5893 calculate D2E/DX2 analytically ! ! D47 D(9,2,19,17) -34.4338 calculate D2E/DX2 analytically ! ! D48 D(9,2,19,20) 159.4773 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0014 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -101.1756 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,16) 115.1488 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 101.1739 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0031 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,16) -143.6787 calculate D2E/DX2 analytically ! ! D55 D(15,3,5,2) -115.1479 calculate D2E/DX2 analytically ! ! D56 D(15,3,5,6) 143.6751 calculate D2E/DX2 analytically ! ! D57 D(15,3,5,16) -0.0005 calculate D2E/DX2 analytically ! ! D58 D(1,3,15,21) -109.434 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,21) 154.458 calculate D2E/DX2 analytically ! ! D60 D(5,3,15,21) 5.6674 calculate D2E/DX2 analytically ! ! D61 D(2,5,16,21) 109.4368 calculate D2E/DX2 analytically ! ! D62 D(3,5,16,21) -5.6666 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,21) -154.4543 calculate D2E/DX2 analytically ! ! D64 D(2,9,10,23) -101.4766 calculate D2E/DX2 analytically ! ! D65 D(11,9,10,23) 142.8039 calculate D2E/DX2 analytically ! ! D66 D(12,9,10,23) 24.0923 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,1) -0.0163 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,13) 123.7391 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,14) -119.7206 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,1) -123.7774 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) -0.0221 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 116.5183 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,1) 119.6824 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -116.5622 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0219 calculate D2E/DX2 analytically ! ! D76 D(9,10,23,13) -26.0385 calculate D2E/DX2 analytically ! ! D77 D(9,10,23,21) 72.6273 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,23) 101.5012 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,23) -24.0637 calculate D2E/DX2 analytically ! ! D80 D(14,12,13,23) -142.7762 calculate D2E/DX2 analytically ! ! D81 D(12,13,23,10) 26.0264 calculate D2E/DX2 analytically ! ! D82 D(12,13,23,21) -72.6554 calculate D2E/DX2 analytically ! ! D83 D(3,15,21,16) -9.0735 calculate D2E/DX2 analytically ! ! D84 D(3,15,21,22) -128.3933 calculate D2E/DX2 analytically ! ! D85 D(3,15,21,23) 110.4222 calculate D2E/DX2 analytically ! ! D86 D(5,16,21,15) 9.0732 calculate D2E/DX2 analytically ! ! D87 D(5,16,21,22) 128.3929 calculate D2E/DX2 analytically ! ! D88 D(5,16,21,23) -110.4227 calculate D2E/DX2 analytically ! ! D89 D(1,17,19,2) -0.0012 calculate D2E/DX2 analytically ! ! D90 D(1,17,19,20) 166.1601 calculate D2E/DX2 analytically ! ! D91 D(18,17,19,2) -166.1635 calculate D2E/DX2 analytically ! ! D92 D(18,17,19,20) -0.0022 calculate D2E/DX2 analytically ! ! D93 D(15,21,23,10) -90.3254 calculate D2E/DX2 analytically ! ! D94 D(15,21,23,13) -27.6338 calculate D2E/DX2 analytically ! ! D95 D(16,21,23,10) 27.634 calculate D2E/DX2 analytically ! ! D96 D(16,21,23,13) 90.3255 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,10) 148.6544 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) -148.6541 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 1.176266 1.364455 0.116928 2 6 0 1.175979 -1.364601 0.115778 3 6 0 -0.739869 0.695022 -0.997922 4 1 0 -0.459984 1.345355 -1.809860 5 6 0 -0.739891 -0.694198 -0.998465 6 1 0 -0.460062 -1.343871 -1.810950 7 1 0 1.073587 -2.444722 0.021295 8 1 0 1.074112 2.444675 0.023312 9 6 0 0.729461 -0.779662 1.440188 10 1 0 -0.253404 -1.184239 1.705746 11 1 0 1.419059 -1.142746 2.214900 12 6 0 0.729407 0.778516 1.440778 13 1 0 -0.253577 1.182843 1.706261 14 1 0 1.418681 1.141072 2.216023 15 8 0 -1.823150 1.148042 -0.248628 16 8 0 -1.823172 -1.147798 -0.249522 17 6 0 2.118460 0.704022 -0.656879 18 1 0 2.684073 1.244799 -1.413211 19 6 0 2.118307 -0.703732 -0.657484 20 1 0 2.683773 -1.243981 -1.414303 21 6 0 -2.431389 -0.000106 0.335175 22 1 0 -3.508180 -0.000011 0.120424 23 1 0 -2.263657 -0.000533 1.420965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729057 0.000000 3 C 2.315730 3.025368 0.000000 4 H 2.527883 3.705175 1.077271 0.000000 5 C 3.025527 2.315499 1.389221 2.212801 0.000000 6 H 3.705308 2.527715 2.212779 2.689226 1.077270 7 H 3.811761 1.089070 3.766354 4.479917 2.718998 8 H 1.089071 3.811760 2.719326 2.631060 3.766585 9 C 2.558885 1.515122 3.205933 4.061193 2.848391 10 H 3.326280 2.145616 3.328377 4.336013 2.790980 11 H 3.278184 2.124763 4.284925 5.091183 3.897175 12 C 1.515120 2.558906 2.848333 3.507507 3.205874 13 H 2.145557 3.326070 2.790529 3.525921 3.327962 14 H 2.124821 3.278465 3.897145 4.447342 4.284925 15 O 3.029350 3.929497 1.392898 2.081970 2.264853 16 O 3.929673 3.029086 2.264869 3.241720 1.392899 17 C 1.386607 2.400931 2.878618 2.896386 3.200293 18 H 2.151539 3.379514 3.492578 3.170573 3.956671 19 C 2.400948 1.386601 3.200247 3.489171 2.878481 20 H 3.379524 2.151543 3.956568 4.091984 3.492371 21 C 3.863267 3.863042 2.263092 3.209031 2.263079 22 H 4.879120 4.878881 3.065504 3.850650 3.065491 23 H 3.923872 3.923683 2.942233 3.937370 2.942223 6 7 8 9 10 6 H 0.000000 7 H 2.630794 0.000000 8 H 4.480099 4.889398 0.000000 9 C 3.507591 2.214522 3.538739 0.000000 10 H 3.526378 2.487389 4.214487 1.095548 0.000000 11 H 4.447360 2.574178 4.218014 1.098888 1.748740 12 C 4.061169 3.538736 2.214525 1.558177 2.211002 13 H 4.335630 4.214227 2.487428 2.211014 2.367082 14 H 5.091280 4.218275 2.574119 2.183154 2.909179 15 O 3.241680 4.622976 3.185803 3.617176 3.423918 16 O 2.081964 3.185369 4.623263 3.083274 2.507703 17 C 3.489201 3.386188 2.140840 2.920330 3.843601 18 H 4.092064 4.273644 2.468860 4.007597 4.925128 19 C 2.896247 2.140847 3.386192 2.516920 3.382418 20 H 3.170331 2.468890 4.273631 3.490422 4.285473 21 C 3.209001 4.284803 4.285178 3.437984 2.832712 22 H 3.850609 5.194134 5.194548 4.506354 3.809095 23 H 3.937358 4.366959 4.367286 3.092921 2.350186 11 12 13 14 15 11 H 0.000000 12 C 2.183147 0.000000 13 H 2.909431 1.095546 0.000000 14 H 2.283819 1.098886 1.748728 0.000000 15 O 4.672109 3.083211 2.507261 4.072348 0.000000 16 O 4.072525 3.617106 3.423536 4.671986 2.295840 17 C 3.485230 2.516979 3.382345 2.989024 3.987495 18 H 4.523695 3.490471 4.285408 3.844907 4.656251 19 C 2.988690 2.920411 3.843473 3.485659 4.373936 20 H 3.844588 4.007683 4.924979 4.524179 5.233825 21 C 4.434517 3.437913 2.832333 4.434289 1.424438 22 H 5.474518 4.506282 3.808734 5.474264 2.072089 23 H 3.936671 3.092853 2.349935 3.936368 2.073840 16 17 18 19 20 16 O 0.000000 17 C 4.373974 0.000000 18 H 5.233922 1.088299 0.000000 19 C 3.987340 1.407755 2.165176 0.000000 20 H 4.656020 2.165176 2.488780 1.088299 0.000000 21 C 1.424428 4.709681 5.547485 4.709585 5.547322 22 H 2.072082 5.723543 6.499660 5.723436 6.499471 23 H 2.073829 4.900692 5.836388 4.900616 5.836263 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 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 -1.194157 -1.364537 0.078111 2 6 0 -1.193897 1.364519 0.078369 3 6 0 0.758502 -0.694521 -0.971082 4 1 0 0.506198 -1.344439 -1.792338 5 6 0 0.758509 0.694700 -0.970913 6 1 0 0.506248 1.344787 -1.792048 7 1 0 -1.088399 2.444690 -0.012050 8 1 0 -1.088876 -2.444709 -0.012556 9 6 0 -0.792323 0.778904 1.416797 10 1 0 0.181008 1.183351 1.715587 11 1 0 -1.507687 1.141587 2.167976 12 6 0 -0.792252 -0.779273 1.416590 13 1 0 0.181220 -1.183731 1.714895 14 1 0 -1.507293 -1.142232 2.167942 15 8 0 1.815884 -1.147917 -0.185882 16 8 0 1.815882 1.147923 -0.185599 17 6 0 -2.109711 -0.703714 -0.726719 18 1 0 -2.649458 -1.244106 -1.501989 19 6 0 -2.109570 0.704041 -0.726598 20 1 0 -2.649181 1.244674 -1.501795 21 6 0 2.404043 -0.000065 0.418707 22 1 0 3.487469 -0.000043 0.240425 23 1 0 2.199756 -0.000195 1.498217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100583 1.0127528 0.9486934 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.256629383769 -2.578601665397 0.147609068162 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 -2.256629383769 -2.578601665397 0.147609068162 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 -2.256629383769 -2.578601665397 0.147609068162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.256629383769 -2.578601665397 0.147609068162 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256137523248 2.578567780461 0.148096761775 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 -2.256137523248 2.578567780461 0.148096761775 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 -2.256137523248 2.578567780461 0.148096761775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256137523248 2.578567780461 0.148096761775 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433360651180 -1.312453669248 -1.835078766370 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 1.433360651180 -1.312453669248 -1.835078766370 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 1.433360651180 -1.312453669248 -1.835078766370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433360651180 -1.312453669248 -1.835078766370 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.956575469073 -2.540621228529 -3.387028221724 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 0.956575469073 -2.540621228529 -3.387028221724 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.433373476027 1.312793351268 -1.834759990769 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.433373476027 1.312793351268 -1.834759990769 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.433373476027 1.312793351268 -1.834759990769 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.433373476027 1.312793351268 -1.834759990769 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.956670407289 2.541279468031 -3.386479363560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.956670407289 2.541279468031 -3.386479363560 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.056776686105 4.619793639969 -0.022771939464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.056776686105 4.619793639969 -0.022771939464 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057677068022 -4.619829655220 -0.023728247732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.057677068022 -4.619829655220 -0.023728247732 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497273043640 1.471915206770 2.677358796614 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 C9 Shell 26 SP 3 bf 70 - 73 -1.497273043640 1.471915206770 2.677358796614 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 C9 Shell 27 SP 1 bf 74 - 77 -1.497273043640 1.471915206770 2.677358796614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497273043640 1.471915206770 2.677358796614 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342056243155 2.236209414000 3.241989903090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342056243155 2.236209414000 3.241989903090 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.849115056967 2.157286208597 4.096880945159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.849115056967 2.157286208597 4.096880945159 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497139725503 -1.472613398395 2.676967885715 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 34 SP 3 bf 89 - 92 -1.497139725503 -1.472613398395 2.676967885715 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 35 SP 1 bf 93 - 96 -1.497139725503 -1.472613398395 2.676967885715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497139725503 -1.472613398395 2.676967885715 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342456861735 -2.236926542049 3.240681618585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342456861735 -2.236926542049 3.240681618585 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848370253448 -2.158505393867 4.096816396802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848370253448 -2.158505393867 4.096816396802 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.431523445409 -2.169249526139 -0.351265916623 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 O15 Shell 42 SP 3 bf 108 - 111 3.431523445409 -2.169249526139 -0.351265916623 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 O15 Shell 43 SP 1 bf 112 - 115 3.431523445409 -2.169249526139 -0.351265916623 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.431523445409 -2.169249526139 -0.351265916623 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.431519370899 2.169259195086 -0.350731129160 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 O16 Shell 46 SP 3 bf 123 - 126 3.431519370899 2.169259195086 -0.350731129160 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 O16 Shell 47 SP 1 bf 127 - 130 3.431519370899 2.169259195086 -0.350731129160 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.431519370899 2.169259195086 -0.350731129160 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -3.986775696364 -1.329826506123 -1.373299811337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -3.986775696364 -1.329826506123 -1.373299811337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -3.986775696364 -1.329826506123 -1.373299811337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -3.986775696364 -1.329826506123 -1.373299811337 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.006750445081 -2.351019770721 -2.838347170922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.006750445081 -2.351019770721 -2.838347170922 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 -3.986509628120 1.330444208655 -1.373070411499 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 C19 Shell 56 SP 3 bf 155 - 158 -3.986509628120 1.330444208655 -1.373070411499 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 C19 Shell 57 SP 1 bf 159 - 162 -3.986509628120 1.330444208655 -1.373070411499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 -3.986509628120 1.330444208655 -1.373070411499 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.006226325074 2.352092473143 -2.837981741523 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 -5.006226325074 2.352092473143 -2.837981741523 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542983477002 -0.000123106835 0.791241000069 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 4.542983477002 -0.000123106835 0.791241000069 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 4.542983477002 -0.000123106835 0.791241000069 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542983477002 -0.000123106835 0.791241000069 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590361625098 -0.000080694983 0.454338058190 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 6.590361625098 -0.000080694983 0.454338058190 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156937076502 -0.000368476887 2.831218935213 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 4.156937076502 -0.000368476887 2.831218935213 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 650.5348986559 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:\TSLAB\exercise\2\exo ts b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.32D-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. 53 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= 6.88D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 405 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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -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 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 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 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 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 -0.00002 0.00000 0.00004 -0.00011 -0.00023 2 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00115 0.00006 -0.00079 0.00147 0.00369 7 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 8 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 9 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 10 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 12 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 13 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 14 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00082 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 23 3PY 0.00038 -0.00030 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 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-0.00012 47 2S -0.00002 0.00012 0.00039 0.00139 0.00071 48 5 C 1S -0.00001 0.00001 -0.00012 0.70419 -0.70021 49 2S -0.00007 0.00030 -0.00038 0.03471 -0.03550 50 2PX -0.00014 0.00022 0.00006 0.00041 -0.00036 51 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 52 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 53 3S 0.00116 -0.00194 0.00089 -0.00722 0.01897 54 3PX 0.00078 -0.00079 0.00066 0.00005 0.00024 55 3PY 0.00021 -0.00061 -0.00057 -0.00046 -0.00480 56 3PZ 0.00074 -0.00062 0.00080 -0.00081 0.00264 57 4XX -0.00008 0.00009 0.00007 -0.00641 0.00609 58 4YY -0.00014 0.00005 -0.00003 -0.00647 0.00587 59 4ZZ -0.00006 0.00004 -0.00003 -0.00637 0.00602 60 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 61 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 62 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 63 6 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 64 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 66 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 67 8 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0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72536 5 2PZ 0.68244 6 3S 0.59618 7 3PX 0.32768 8 3PY 0.24310 9 3PZ 0.25796 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72534 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32766 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65431 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26763 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.52970 47 2S 0.30213 48 5 C 1S 1.99219 49 2S 0.70394 50 2PX 0.59316 51 2PY 0.75710 52 2PZ 0.65429 53 3S 0.49499 54 3PX 0.25385 55 3PY 0.17400 56 3PZ 0.26763 57 4XX -0.00742 58 4YY 0.00527 59 4ZZ -0.00003 60 4XY 0.01112 61 4XZ 0.01091 62 4YZ 0.01425 63 6 H 1S 0.52971 64 2S 0.30213 65 7 H 1S 0.53359 66 2S 0.34361 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58935 75 3PX 0.33283 76 3PY 0.27009 77 3PZ 0.28728 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32148 86 11 H 1S 0.52953 87 2S 0.32409 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58935 94 3PX 0.33284 95 3PY 0.27010 96 3PZ 0.28727 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00968 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32146 105 14 H 1S 0.52953 106 2S 0.32410 107 15 O 1S 1.99234 108 2S 0.89932 109 2PX 0.93697 110 2PY 0.96358 111 2PZ 1.01233 112 3S 1.00625 113 3PX 0.52123 114 3PY 0.55961 115 3PZ 0.56877 116 4XX 0.00128 117 4YY -0.00122 118 4ZZ -0.00484 119 4XY 0.00765 120 4XZ 0.00371 121 4YZ 0.00696 122 16 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93698 125 2PY 0.96356 126 2PZ 1.01236 127 3S 1.00625 128 3PX 0.52123 129 3PY 0.55959 130 3PZ 0.56879 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00484 134 4XY 0.00765 135 4XZ 0.00371 136 4YZ 0.00696 137 17 C 1S 1.99191 138 2S 0.70501 139 2PX 0.64895 140 2PY 0.74796 141 2PZ 0.68314 142 3S 0.50002 143 3PX 0.32197 144 3PY 0.20202 145 3PZ 0.30110 146 4XX -0.01176 147 4YY 0.00154 148 4ZZ -0.00528 149 4XY 0.00869 150 4XZ 0.00540 151 4YZ 0.00997 152 18 H 1S 0.53307 153 2S 0.35110 154 19 C 1S 1.99191 155 2S 0.70501 156 2PX 0.64895 157 2PY 0.74795 158 2PZ 0.68316 159 3S 0.50002 160 3PX 0.32195 161 3PY 0.20204 162 3PZ 0.30110 163 4XX -0.01176 164 4YY 0.00155 165 4ZZ -0.00528 166 4XY 0.00869 167 4XZ 0.00540 168 4YZ 0.00997 169 20 H 1S 0.53307 170 2S 0.35110 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999246 -0.022711 0.109650 -0.018621 -0.006325 0.001041 2 C -0.022711 4.999291 -0.006325 0.001041 0.109668 -0.018631 3 C 0.109650 -0.006325 4.923716 0.381031 0.490221 -0.042178 4 H -0.018621 0.001041 0.381031 0.540689 -0.042178 -0.000192 5 C -0.006325 0.109668 0.490221 -0.042178 4.923714 0.381034 6 H 0.001041 -0.018631 -0.042178 -0.000192 0.381034 0.540700 7 H 0.000137 0.361915 0.001100 -0.000034 -0.008905 -0.000381 8 H 0.361913 0.000137 -0.008899 -0.000379 0.001099 -0.000034 9 C -0.033027 0.374473 -0.014423 0.000286 -0.004127 0.000462 10 H 0.001390 -0.033811 0.000554 -0.000050 -0.010500 0.000522 11 H 0.002383 -0.039439 0.000341 0.000003 0.002065 -0.000059 12 C 0.374478 -0.033020 -0.004115 0.000460 -0.014419 0.000286 13 H -0.033822 0.001387 -0.010515 0.000523 0.000553 -0.000050 14 H -0.039429 0.002385 0.002064 -0.000059 0.000341 0.000003 15 O -0.010793 -0.000389 0.230651 -0.036732 -0.039178 0.002500 16 O -0.000388 -0.010800 -0.039177 0.002500 0.230647 -0.036732 17 C 0.553435 -0.043944 -0.016884 -0.004213 -0.022830 0.002105 18 H -0.052126 0.006077 0.000631 0.000297 -0.000074 0.000020 19 C -0.043943 0.553399 -0.022840 0.002107 -0.016904 -0.004215 20 H 0.006077 -0.052128 -0.000074 0.000020 0.000631 0.000298 21 C 0.000260 0.000260 -0.058174 0.005649 -0.058176 0.005649 22 H -0.000074 -0.000074 0.003983 0.000081 0.003982 0.000081 23 H 0.000715 0.000715 0.004888 -0.000394 0.004888 -0.000394 7 8 9 10 11 12 1 C 0.000137 0.361913 -0.033027 0.001390 0.002383 0.374478 2 C 0.361915 0.000137 0.374473 -0.033811 -0.039439 -0.033020 3 C 0.001100 -0.008899 -0.014423 0.000554 0.000341 -0.004115 4 H -0.000034 -0.000379 0.000286 -0.000050 0.000003 0.000460 5 C -0.008905 0.001099 -0.004127 -0.010500 0.002065 -0.014419 6 H -0.000381 -0.000034 0.000462 0.000522 -0.000059 0.000286 7 H 0.613631 -0.000004 -0.051199 -0.000667 -0.000655 0.005215 8 H -0.000004 0.613633 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.051199 0.005215 5.060580 0.352752 0.375820 0.333679 10 H -0.000667 -0.000156 0.352752 0.605942 -0.042566 -0.027677 11 H -0.000655 -0.000112 0.375820 -0.042566 0.602092 -0.034060 12 C 0.005215 -0.051200 0.333679 -0.027677 -0.034060 5.060601 13 H -0.000156 -0.000664 -0.027675 -0.012413 0.004406 0.352741 14 H -0.000112 -0.000657 -0.034061 0.004404 -0.012447 0.375817 15 O -0.000011 0.000523 0.000321 0.000123 -0.000028 -0.004502 16 O 0.000524 -0.000011 -0.004492 0.013071 0.000029 0.000320 17 C 0.007379 -0.042415 -0.031229 0.001073 0.001689 -0.023519 18 H -0.000145 -0.007995 -0.000156 0.000017 -0.000001 0.005698 19 C -0.042416 0.007379 -0.023518 0.003494 -0.005866 -0.031233 20 H -0.007994 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 21 C -0.000038 -0.000038 -0.000449 -0.000291 -0.000014 -0.000449 22 H 0.000000 0.000000 0.000066 0.000259 -0.000002 0.000065 23 H 0.000009 0.000009 0.000521 -0.001802 0.000088 0.000523 13 14 15 16 17 18 1 C -0.033822 -0.039429 -0.010793 -0.000388 0.553435 -0.052126 2 C 0.001387 0.002385 -0.000389 -0.010800 -0.043944 0.006077 3 C -0.010515 0.002064 0.230651 -0.039177 -0.016884 0.000631 4 H 0.000523 -0.000059 -0.036732 0.002500 -0.004213 0.000297 5 C 0.000553 0.000341 -0.039178 0.230647 -0.022830 -0.000074 6 H -0.000050 0.000003 0.002500 -0.036732 0.002105 0.000020 7 H -0.000156 -0.000112 -0.000011 0.000524 0.007379 -0.000145 8 H -0.000664 -0.000657 0.000523 -0.000011 -0.042415 -0.007995 9 C -0.027675 -0.034061 0.000321 -0.004492 -0.031229 -0.000156 10 H -0.012413 0.004404 0.000123 0.013071 0.001073 0.000017 11 H 0.004406 -0.012447 -0.000028 0.000029 0.001689 -0.000001 12 C 0.352741 0.375817 -0.004502 0.000320 -0.023519 0.005698 13 H 0.605955 -0.042571 0.013086 0.000124 0.003492 -0.000199 14 H -0.042571 0.602097 0.000029 -0.000028 -0.005860 -0.000050 15 O 0.013086 0.000029 8.190558 -0.042487 0.000580 -0.000014 16 O 0.000124 -0.000028 -0.042487 8.190573 0.000474 0.000001 17 C 0.003492 -0.005860 0.000580 0.000474 4.906195 0.367130 18 H -0.000199 -0.000050 -0.000014 0.000001 0.367130 0.624219 19 C 0.001074 0.001687 0.000474 0.000580 0.509928 -0.051752 20 H 0.000017 -0.000001 0.000001 -0.000014 -0.051750 -0.007408 21 C -0.000292 -0.000014 0.255652 0.255656 -0.000126 0.000000 22 H 0.000259 -0.000002 -0.035468 -0.035469 0.000006 0.000000 23 H -0.001806 0.000088 -0.050948 -0.050950 -0.000062 0.000000 19 20 21 22 23 1 C -0.043943 0.006077 0.000260 -0.000074 0.000715 2 C 0.553399 -0.052128 0.000260 -0.000074 0.000715 3 C -0.022840 -0.000074 -0.058174 0.003983 0.004888 4 H 0.002107 0.000020 0.005649 0.000081 -0.000394 5 C -0.016904 0.000631 -0.058176 0.003982 0.004888 6 H -0.004215 0.000298 0.005649 0.000081 -0.000394 7 H -0.042416 -0.007994 -0.000038 0.000000 0.000009 8 H 0.007379 -0.000145 -0.000038 0.000000 0.000009 9 C -0.023518 0.005698 -0.000449 0.000066 0.000521 10 H 0.003494 -0.000199 -0.000291 0.000259 -0.001802 11 H -0.005866 -0.000050 -0.000014 -0.000002 0.000088 12 C -0.031233 -0.000156 -0.000449 0.000065 0.000523 13 H 0.001074 0.000017 -0.000292 0.000259 -0.001806 14 H 0.001687 -0.000001 -0.000014 -0.000002 0.000088 15 O 0.000474 0.000001 0.255652 -0.035468 -0.050948 16 O 0.000580 -0.000014 0.255656 -0.035469 -0.050950 17 C 0.509928 -0.051750 -0.000126 0.000006 -0.000062 18 H -0.051752 -0.007408 0.000000 0.000000 0.000000 19 C 4.906268 0.367132 -0.000126 0.000006 -0.000062 20 H 0.367132 0.624218 0.000000 0.000000 0.000000 21 C -0.000126 0.000000 4.669072 0.366229 0.360618 22 H 0.000006 0.000000 0.366229 0.618285 -0.072751 23 H -0.000062 0.000000 0.360618 -0.072751 0.665555 Mulliken charges: 1 1 C -0.149465 2 C -0.149478 3 C 0.074774 4 H 0.168163 5 C 0.074772 6 H 0.168165 7 H 0.122809 8 H 0.122801 9 C -0.285516 10 H 0.146531 11 H 0.146382 12 C -0.285535 13 H 0.146546 14 H 0.146374 15 O -0.473950 16 O -0.473953 17 C -0.110655 18 H 0.115828 19 C -0.110652 20 H 0.115826 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026663 2 C -0.026670 3 C 0.242937 5 C 0.242937 9 C 0.007398 12 C 0.007385 15 O -0.473950 16 O -0.473953 17 C 0.005173 19 C 0.005174 21 C 0.490231 APT charges: 1 1 C 0.123488 2 C 0.123540 3 C 0.345745 4 H 0.008173 5 C 0.345728 6 H 0.008168 7 H -0.027085 8 H -0.027094 9 C 0.068951 10 H -0.021305 11 H -0.041898 12 C 0.068938 13 H -0.021292 14 H -0.041896 15 O -0.678533 16 O -0.678471 17 C -0.099140 18 H 0.001912 19 C -0.099236 20 H 0.001912 21 C 0.788415 22 H -0.078331 23 H -0.070689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096394 2 C 0.096455 3 C 0.353918 5 C 0.353896 9 C 0.005748 12 C 0.005750 15 O -0.678533 16 O -0.678471 17 C -0.097228 19 C -0.097323 21 C 0.639395 Electronic spatial extent (au): = 1462.8648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= 2.5926 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5926 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3305 YYY= 0.0015 ZZZ= -4.5903 XYY= -4.5858 XXY= -0.0014 XXZ= 2.3238 XZZ= 4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3291 YYYY= -454.0202 ZZZZ= -400.8119 XXXY= -0.0009 XXXZ= 25.2478 YYYX= 0.0024 YYYZ= -0.0013 ZZZX= -1.4232 ZZZY= 0.0022 XXYY= -270.3030 XXZZ= -230.4579 YYZZ= -137.0173 XXYZ= -0.0022 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505348986559D+02 E-N=-2.466038289595D+03 KE= 4.958567348172D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176830 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890007 7 O -10.186415 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296506 13 O -1.013195 2.785728 14 O -0.829085 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643757 1.895236 19 O -0.614529 1.756531 20 O -0.603989 1.457208 21 O -0.584677 1.408521 22 O -0.532374 1.336075 23 O -0.511542 1.178822 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573919 27 O -0.443553 1.143053 28 O -0.441043 1.573738 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719102 32 O -0.384147 1.292320 33 O -0.373292 1.575205 34 O -0.355257 2.366470 35 O -0.348820 1.413681 36 O -0.328580 1.796963 37 O -0.319425 1.470155 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798739 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940086 45 V 0.112325 0.984519 46 V 0.119134 1.770383 47 V 0.122466 1.842642 48 V 0.123156 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535422 51 V 0.145258 1.041201 52 V 0.163943 1.653374 53 V 0.171442 1.388383 54 V 0.177647 1.367806 55 V 0.192701 1.270979 56 V 0.197772 2.353388 57 V 0.203001 1.219663 58 V 0.228889 1.314341 59 V 0.236117 1.143585 60 V 0.242722 1.412691 61 V 0.249114 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752318 65 V 0.370133 2.525625 66 V 0.432158 1.929584 67 V 0.473981 1.814293 68 V 0.477971 1.842660 69 V 0.491401 1.616046 70 V 0.508307 2.036393 71 V 0.523167 2.095515 72 V 0.546532 2.522544 73 V 0.547871 1.755755 74 V 0.548668 2.108093 75 V 0.568907 2.371585 76 V 0.579344 2.171924 77 V 0.607435 2.323820 78 V 0.613354 1.950983 79 V 0.618225 1.942442 80 V 0.636305 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399501 84 V 0.722927 2.418486 85 V 0.740942 2.512550 86 V 0.751900 2.579565 87 V 0.775363 2.174660 88 V 0.795746 2.393704 89 V 0.798773 2.614824 90 V 0.810711 2.532981 91 V 0.828473 2.500811 92 V 0.842112 2.285814 93 V 0.854432 2.766062 94 V 0.864505 2.706409 95 V 0.880606 2.597068 96 V 0.884448 2.489284 97 V 0.885197 2.710953 98 V 0.887089 2.868300 99 V 0.898056 2.577239 100 V 0.913856 2.700551 101 V 0.937165 2.656038 102 V 0.940304 2.589414 103 V 0.951236 2.714938 104 V 1.007936 2.256276 105 V 1.014390 2.336384 106 V 1.022948 2.836205 107 V 1.027251 2.464852 108 V 1.092089 3.076118 109 V 1.099206 2.654190 110 V 1.114140 2.823580 111 V 1.149207 2.616015 112 V 1.151875 2.999892 113 V 1.189465 2.470873 114 V 1.204054 2.548157 115 V 1.251267 2.394756 116 V 1.264387 2.522644 117 V 1.367263 2.620158 118 V 1.370461 2.851776 119 V 1.398334 2.557560 120 V 1.427037 2.655100 121 V 1.432163 2.569741 122 V 1.438602 2.643870 123 V 1.475739 2.604535 124 V 1.492041 2.727375 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848131 128 V 1.661095 2.867852 129 V 1.720443 2.847289 130 V 1.723417 2.956502 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369062 137 V 1.908422 3.243955 138 V 1.935621 3.247707 139 V 1.958247 3.419431 140 V 1.976522 3.549612 141 V 1.978380 3.699460 142 V 1.981013 3.551605 143 V 2.000535 3.502407 144 V 2.019366 3.666498 145 V 2.041610 3.521288 146 V 2.088900 3.490911 147 V 2.120238 3.689762 148 V 2.140827 3.517964 149 V 2.160187 3.640527 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262027 3.557636 153 V 2.279916 3.600192 154 V 2.291931 3.680237 155 V 2.309615 3.817480 156 V 2.318551 3.601923 157 V 2.371169 3.779161 158 V 2.401507 3.844964 159 V 2.434357 3.875077 160 V 2.448087 3.771398 161 V 2.451442 3.854190 162 V 2.484078 3.927507 163 V 2.522244 3.909222 164 V 2.545379 4.007374 165 V 2.598900 4.362534 166 V 2.627404 4.427864 167 V 2.645181 4.262202 168 V 2.675687 4.223225 169 V 2.692959 4.304452 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765915 4.303023 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768117 177 V 3.105760 4.916550 178 V 3.131189 4.838727 179 V 4.006221 10.862460 180 V 4.105777 10.794556 181 V 4.127667 10.147716 182 V 4.252022 10.394596 183 V 4.268090 10.250249 184 V 4.362069 10.479366 185 V 4.370179 10.258846 186 V 4.448584 10.340603 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874521 11.552625 Total kinetic energy from orbitals= 4.958567348172D+02 Exact polarizability: 121.186 0.000 96.577 6.401 -0.001 86.090 Approx polarizability: 204.011 -0.004 180.117 8.211 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 --- -528.8199 -6.6182 -0.0008 0.0002 0.0007 1.1371 Low frequencies --- 12.4729 98.5355 123.3765 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5927885 5.1133260 9.0018350 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 -- -528.8199 98.5308 123.3730 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 3 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 4 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 5 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 6 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.01 0.00 -0.03 8 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 10 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 12 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 13 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 14 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 15 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 16 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 17 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 18 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 19 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 20 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 4 5 6 A A A Frequencies -- 135.1434 173.0662 200.1037 Red. masses -- 4.5152 4.0356 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4417 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 2 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 5 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 7 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 8 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 12 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 14 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 15 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 16 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 17 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 18 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 19 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 20 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2589 278.3731 369.6640 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 2 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 5 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 6 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 7 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 8 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 9 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 10 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 11 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 12 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 13 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 14 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 15 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 16 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 17 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 18 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 19 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 20 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 21 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 23 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8225 539.4786 592.9141 Red. masses -- 4.7176 4.0280 3.8951 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.02 0.02 0.03 0.14 0.10 0.04 0.01 2 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 4 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 5 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 6 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 7 1 0.03 0.03 0.06 0.01 0.05 0.10 0.05 0.02 0.02 8 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 9 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 10 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 11 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 12 6 0.02 -0.11 0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 13 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 14 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 15 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 16 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 17 6 -0.14 0.04 0.20 0.21 0.14 0.00 -0.04 0.06 0.16 18 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 19 6 0.14 0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 20 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3966 745.7550 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5962 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 2 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 5 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 6 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 7 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 14 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 16 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 17 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 18 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 19 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 20 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8985 811.9929 834.9247 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7270 0.0033 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 5 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 6 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 8 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 9 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.05 11 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 13 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 14 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 15 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 16 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 17 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 18 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 19 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 20 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1804 855.6482 875.8251 Red. masses -- 2.2467 1.4308 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 5 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 6 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 7 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 8 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 9 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 10 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 11 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 12 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 14 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 17 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 18 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 19 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 20 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6757 961.8718 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6125 48.4242 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 2 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 3 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 4 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 5 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 6 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 7 1 0.05 0.11 -0.26 0.06 0.02 -0.08 0.50 -0.07 -0.15 8 1 -0.05 0.11 0.25 -0.05 0.02 0.08 0.50 0.07 -0.15 9 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 10 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 11 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 12 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 13 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 14 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 15 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 16 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 17 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 18 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.25 -0.10 0.20 19 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 20 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.24 0.10 0.19 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4943 1007.0769 1012.0948 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9691 19.6787 7.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 2 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 3 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 4 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 5 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 6 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 7 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 8 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.34 9 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 10 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 11 1 0.06 0.07 0.12 0.04 0.12 0.00 0.01 0.05 0.06 12 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 13 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 14 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 15 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 16 8 0.00 -0.02 0.00 -0.05 -0.17 -0.02 -0.01 0.01 0.00 17 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 18 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 19 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 20 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2365 1053.6335 1071.1432 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1912 5.9460 96.9429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 4 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 5 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 6 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 7 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 13 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 14 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 15 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 16 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 17 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 18 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 19 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 20 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 21 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3064 1111.4544 1158.1969 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 4 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 5 6 -0.13 0.00 -0.21 0.01 -0.01 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 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 8 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 9 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 10 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 11 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 12 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 14 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 15 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 16 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 17 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 19 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 20 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5429 1184.7833 1206.1938 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0229 0.0019 208.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 2 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 4 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 5 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 6 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 7 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 8 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.10 0.00 0.18 9 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 10 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 11 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 12 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 13 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 14 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 15 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 16 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 17 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 18 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 19 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 20 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1332 1236.3045 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2989 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 4 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 5 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 6 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 7 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 8 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 11 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 14 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 15 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 16 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2837 1318.7114 1371.3558 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 5 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 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 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 8 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 13 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 14 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 15 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 18 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 19 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 20 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4384 1453.8210 1464.5501 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0462 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 2 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 4 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 5 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 6 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 7 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 14 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 15 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 16 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 17 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 18 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 19 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 20 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8109 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0269 1.3330 6.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 2 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 5 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 6 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 7 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 10 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 11 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 12 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 14 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.02 0.11 0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 18 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 19 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 20 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5850 1583.0462 1601.7111 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2860 1.6183 5.5132 IR Inten -- 8.0771 7.1226 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 2 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 5 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 7 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 8 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 9 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 11 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 12 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 13 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 14 1 -0.28 0.09 -0.22 -0.04 0.03 -0.03 0.11 -0.07 0.09 15 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 18 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 19 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 20 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4179 3020.9026 3036.3408 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5768 106.6107 72.4743 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 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 14 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2228 3069.1148 3087.3823 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5431 7.6584 35.9171 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 6 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 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 14 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4895 3159.2509 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 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 6 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 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 18 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 19 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 20 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8079 3290.9068 3307.6454 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.18 0.43 0.53 0.18 0.43 0.53 5 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 -- 944.861851782.015551902.34396 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00003 Z -0.01599 0.00003 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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69936 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.51 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.93 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 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= 0.159506 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= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 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 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 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 0.429021D-73 -73.367522 -168.934962 Total V=0 0.689641D+16 15.838623 36.469777 Vib (Bot) 0.908381D-87 -87.041732 -200.420995 Vib (Bot) 1 0.208347D+01 0.318787 0.734033 Vib (Bot) 2 0.165511D+01 0.218826 0.503867 Vib (Bot) 3 0.150653D+01 0.177978 0.409809 Vib (Bot) 4 0.116327D+01 0.065680 0.151235 Vib (Bot) 5 0.996421D+00 -0.001557 -0.003586 Vib (Bot) 6 0.801189D+00 -0.096265 -0.221659 Vib (Bot) 7 0.691254D+00 -0.160363 -0.369248 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708034 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135103 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146020D+03 2.164413 4.983745 Vib (V=0) 1 0.264262D+01 0.422035 0.971772 Vib (V=0) 2 0.222898D+01 0.348107 0.801546 Vib (V=0) 3 0.208734D+01 0.319592 0.735888 Vib (V=0) 4 0.176617D+01 0.247034 0.568816 Vib (V=0) 5 0.161483D+01 0.208128 0.479232 Vib (V=0) 6 0.144441D+01 0.159689 0.367698 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090191 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 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 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003255 -0.000004450 -0.000001706 2 6 -0.000005175 -0.000000524 0.000000886 3 6 -0.000002879 0.000001863 -0.000002154 4 1 0.000001483 -0.000000714 0.000001036 5 6 0.000009300 -0.000003422 0.000001029 6 1 0.000000468 -0.000000724 -0.000000877 7 1 0.000001595 -0.000000197 -0.000001277 8 1 -0.000001472 -0.000000337 -0.000001763 9 6 0.000000529 0.000000050 0.000004246 10 1 0.000000904 -0.000001053 -0.000002354 11 1 -0.000001512 -0.000000312 0.000001352 12 6 -0.000000278 0.000001274 -0.000001426 13 1 -0.000000281 0.000000892 0.000002825 14 1 0.000001435 0.000000552 -0.000000286 15 8 -0.000000791 0.000003501 0.000002196 16 8 -0.000002580 -0.000002096 -0.000002039 17 6 -0.000004316 0.000001931 0.000005267 18 1 -0.000000841 -0.000000061 -0.000000771 19 6 0.000004582 0.000000757 -0.000001815 20 1 -0.000000565 0.000000351 -0.000000294 21 6 -0.000002874 0.000001497 -0.000000127 22 1 0.000000383 0.000000667 -0.000000176 23 1 -0.000000370 0.000000556 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009300 RMS 0.000002288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005085 RMS 0.000000933 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 --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56542 -0.56534 -0.16959 0.16958 0.14496 D59 D50 D52 R10 D47 1 -0.14494 -0.11839 0.11836 0.11436 -0.11055 Angle between quadratic step and forces= 74.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009735 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37610 0.00000 0.00000 -0.00019 -0.00019 4.37591 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 2.62031 -0.00001 0.00000 -0.00001 -0.00001 2.62029 R5 4.37566 0.00000 0.00000 0.00023 0.00023 4.37589 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R8 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R11 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R17 4.44121 0.00000 0.00000 -0.00005 -0.00005 4.44116 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 4.44073 0.00000 0.00000 0.00043 0.00043 4.44116 R21 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A2 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A3 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A4 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A13 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A14 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A15 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A16 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A17 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A18 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A19 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A20 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A24 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A25 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A26 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A27 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A28 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A29 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A32 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A33 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A34 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A38 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A39 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A40 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A41 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A42 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A43 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A44 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A45 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A46 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82403 0.00000 0.00000 -0.00005 -0.00005 1.82398 A55 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 D1 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D2 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D3 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D4 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D5 -1.13280 0.00000 0.00000 0.00006 0.00006 -1.13274 D6 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D7 -1.25628 0.00000 0.00000 0.00007 0.00007 -1.25622 D8 0.98646 0.00000 0.00000 0.00005 0.00005 0.98652 D9 3.02072 0.00000 0.00000 0.00008 0.00008 3.02080 D10 1.22233 0.00000 0.00000 -0.00014 -0.00014 1.22219 D11 -0.95847 0.00000 0.00000 -0.00017 -0.00017 -0.95864 D12 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D13 3.01218 0.00000 0.00000 -0.00017 -0.00017 3.01200 D14 0.83138 0.00000 0.00000 -0.00020 -0.00020 0.83118 D15 -1.16579 0.00000 0.00000 -0.00021 -0.00021 -1.16600 D16 -0.56899 0.00000 0.00000 -0.00022 -0.00022 -0.56920 D17 -2.74978 0.00000 0.00000 -0.00025 -0.00025 -2.75003 D18 1.53623 0.00000 0.00000 -0.00025 -0.00025 1.53598 D19 1.76008 0.00000 0.00000 -0.00015 -0.00015 1.75993 D20 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D21 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D22 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D23 -2.78350 0.00000 0.00000 -0.00001 -0.00001 -2.78350 D24 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D25 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D26 -0.87108 0.00000 0.00000 0.00005 0.00005 -0.87103 D27 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D28 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D29 -2.90776 0.00000 0.00000 0.00004 0.00004 -2.90771 D30 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D31 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D32 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D33 -3.02082 0.00000 0.00000 0.00002 0.00002 -3.02080 D34 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D35 2.95596 0.00000 0.00000 -0.00015 -0.00015 2.95582 D36 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D37 -0.83103 0.00000 0.00000 -0.00015 -0.00015 -0.83118 D38 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D39 -3.01188 0.00000 0.00000 -0.00013 -0.00013 -3.01200 D40 2.75028 0.00000 0.00000 -0.00024 -0.00024 2.75004 D41 -1.53572 0.00000 0.00000 -0.00025 -0.00025 -1.53597 D42 0.56943 0.00000 0.00000 -0.00022 -0.00022 0.56921 D43 1.13889 0.00000 0.00000 -0.00005 -0.00005 1.13883 D44 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D45 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D46 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D47 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D48 2.78340 0.00000 0.00000 0.00009 0.00009 2.78350 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D51 2.00973 0.00000 0.00000 0.00003 0.00003 2.00976 D52 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D54 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D55 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D56 2.50760 0.00000 0.00000 0.00004 0.00004 2.50764 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -1.90998 0.00000 0.00000 -0.00002 -0.00002 -1.91001 D59 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D60 0.09891 0.00000 0.00000 0.00001 0.00001 0.09892 D61 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D62 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D63 -2.69574 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D64 -1.77110 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D65 2.49240 0.00000 0.00000 -0.00016 -0.00016 2.49224 D66 0.42049 0.00000 0.00000 -0.00017 -0.00017 0.42032 D67 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D68 2.15965 0.00000 0.00000 0.00033 0.00033 2.15999 D69 -2.08952 0.00000 0.00000 0.00033 0.00033 -2.08919 D70 -2.16032 0.00000 0.00000 0.00033 0.00033 -2.16000 D71 -0.00039 0.00000 0.00000 0.00038 0.00038 0.00000 D72 2.03363 0.00000 0.00000 0.00038 0.00038 2.03401 D73 2.08885 0.00000 0.00000 0.00033 0.00033 2.08918 D74 -2.03439 0.00000 0.00000 0.00038 0.00038 -2.03402 D75 -0.00038 0.00000 0.00000 0.00038 0.00038 -0.00001 D76 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D77 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D78 1.77153 0.00000 0.00000 -0.00029 -0.00029 1.77124 D79 -0.41999 0.00000 0.00000 -0.00032 -0.00032 -0.42031 D80 -2.49192 0.00000 0.00000 -0.00032 -0.00032 -2.49223 D81 0.45425 0.00000 0.00000 0.00018 0.00018 0.45443 D82 -1.26808 0.00000 0.00000 0.00030 0.00030 -1.26777 D83 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D84 -2.24089 0.00000 0.00000 -0.00003 -0.00003 -2.24092 D85 1.92723 0.00000 0.00000 -0.00003 -0.00003 1.92720 D86 0.15836 0.00000 0.00000 0.00003 0.00003 0.15839 D87 2.24088 0.00000 0.00000 0.00004 0.00004 2.24092 D88 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D89 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D90 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D91 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90002 D92 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48230 0.00000 0.00000 -0.00002 -0.00002 -0.48232 D95 0.48230 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D97 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59450 0.00000 0.00000 -0.00002 -0.00002 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.755197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3157 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(2,19) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3892 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R17 R(10,23) 2.3502 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R20 R(13,23) 2.3499 -DE/DX = 0.0 ! ! R21 R(15,21) 1.4244 -DE/DX = 0.0 ! ! R22 R(16,21) 1.4244 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4078 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0883 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.6562 -DE/DX = 0.0 ! ! A2 A(3,1,12) 93.7161 -DE/DX = 0.0 ! ! A3 A(3,1,17) 98.9687 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.5329 -DE/DX = 0.0 ! ! A5 A(8,1,17) 119.2216 -DE/DX = 0.0 ! ! A6 A(12,1,17) 120.2529 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.6489 -DE/DX = 0.0 ! ! A8 A(5,2,9) 93.7278 -DE/DX = 0.0 ! ! A9 A(5,2,19) 98.9723 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,2,19) 119.2229 -DE/DX = 0.0 ! ! A12 A(9,2,19) 120.2484 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.4733 -DE/DX = 0.0 ! ! A14 A(1,3,5) 106.815 -DE/DX = 0.0 ! ! A15 A(1,3,15) 106.8891 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.1134 -DE/DX = 0.0 ! ! A17 A(4,3,15) 114.2779 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9919 -DE/DX = 0.0 ! ! A19 A(2,5,3) 106.8177 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.4757 -DE/DX = 0.0 ! ! A21 A(2,5,16) 106.8859 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.1112 -DE/DX = 0.0 ! ! A23 A(3,5,16) 108.993 -DE/DX = 0.0 ! ! A24 A(6,5,16) 114.2774 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4941 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.6832 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.7312 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.6695 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.6644 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.2788 -DE/DX = 0.0 ! ! A31 A(9,10,23) 123.5049 -DE/DX = 0.0 ! ! A32 A(1,12,9) 112.7299 -DE/DX = 0.0 ! ! A33 A(1,12,13) 109.4899 -DE/DX = 0.0 ! ! A34 A(1,12,14) 107.6879 -DE/DX = 0.0 ! ! A35 A(9,12,13) 111.6655 -DE/DX = 0.0 ! ! A36 A(9,12,14) 109.2795 -DE/DX = 0.0 ! ! A37 A(13,12,14) 105.6688 -DE/DX = 0.0 ! ! A38 A(12,13,23) 123.5193 -DE/DX = 0.0 ! ! A39 A(3,15,21) 106.8824 -DE/DX = 0.0 ! ! A40 A(5,16,21) 106.882 -DE/DX = 0.0 ! ! A41 A(1,17,18) 120.2855 -DE/DX = 0.0 ! ! A42 A(1,17,19) 118.4544 -DE/DX = 0.0 ! ! A43 A(18,17,19) 119.7792 -DE/DX = 0.0 ! ! A44 A(2,19,17) 118.4535 -DE/DX = 0.0 ! ! A45 A(2,19,20) 120.2863 -DE/DX = 0.0 ! ! A46 A(17,19,20) 119.7791 -DE/DX = 0.0 ! ! A47 A(15,21,16) 107.3904 -DE/DX = 0.0 ! ! A48 A(15,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(15,21,23) 109.8871 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(16,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(10,23,13) 60.4798 -DE/DX = 0.0 ! ! A54 A(10,23,21) 104.5092 -DE/DX = 0.0 ! ! A55 A(13,23,21) 104.4998 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) 49.9033 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.4034 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) -65.0422 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 166.5954 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.9045 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) 51.6499 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) -71.9798 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) 56.5203 -DE/DX = 0.0 ! ! D9 D(17,1,3,15) 173.0747 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 70.0342 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -54.9163 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.3459 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.5851 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.6346 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.7951 -DE/DX = 0.0 ! ! D16 D(17,1,12,9) -32.6005 -DE/DX = 0.0 ! ! D17 D(17,1,12,13) -157.551 -DE/DX = 0.0 ! ! D18 D(17,1,12,14) 88.0193 -DE/DX = 0.0 ! ! D19 D(3,1,17,18) 100.8452 -DE/DX = 0.0 ! ! D20 D(3,1,17,19) -65.2448 -DE/DX = 0.0 ! ! D21 D(8,1,17,18) -5.5855 -DE/DX = 0.0 ! ! D22 D(8,1,17,19) -171.6755 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -159.4826 -DE/DX = 0.0 ! ! D24 D(12,1,17,19) 34.4275 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.4081 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -49.9089 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) 65.0364 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.8987 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -166.6021 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) -51.6567 -DE/DX = 0.0 ! ! D31 D(19,2,5,3) -56.5247 -DE/DX = 0.0 ! ! D32 D(19,2,5,6) 71.9744 -DE/DX = 0.0 ! ! D33 D(19,2,5,16) -173.0802 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 54.934 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.3642 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -70.0192 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.6145 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.8157 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.5677 -DE/DX = 0.0 ! ! D40 D(19,2,9,10) 157.5793 -DE/DX = 0.0 ! ! D41 D(19,2,9,11) -87.9905 -DE/DX = 0.0 ! ! D42 D(19,2,9,12) 32.6261 -DE/DX = 0.0 ! ! D43 D(5,2,19,17) 65.2534 -DE/DX = 0.0 ! ! D44 D(5,2,19,20) -100.8355 -DE/DX = 0.0 ! ! D45 D(7,2,19,17) 171.6782 -DE/DX = 0.0 ! ! D46 D(7,2,19,20) 5.5893 -DE/DX = 0.0 ! ! D47 D(9,2,19,17) -34.4338 -DE/DX = 0.0 ! ! D48 D(9,2,19,20) 159.4773 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0014 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -101.1756 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) 115.1488 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 101.1739 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0031 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) -143.6787 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) -115.1479 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) 143.6751 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) -0.0005 -DE/DX = 0.0 ! ! D58 D(1,3,15,21) -109.434 -DE/DX = 0.0 ! ! D59 D(4,3,15,21) 154.458 -DE/DX = 0.0 ! ! D60 D(5,3,15,21) 5.6674 -DE/DX = 0.0 ! ! D61 D(2,5,16,21) 109.4368 -DE/DX = 0.0 ! ! D62 D(3,5,16,21) -5.6666 -DE/DX = 0.0 ! ! D63 D(6,5,16,21) -154.4543 -DE/DX = 0.0 ! ! D64 D(2,9,10,23) -101.4766 -DE/DX = 0.0 ! ! D65 D(11,9,10,23) 142.8039 -DE/DX = 0.0 ! ! D66 D(12,9,10,23) 24.0923 -DE/DX = 0.0 ! ! D67 D(2,9,12,1) -0.0163 -DE/DX = 0.0 ! ! D68 D(2,9,12,13) 123.7391 -DE/DX = 0.0 ! ! D69 D(2,9,12,14) -119.7206 -DE/DX = 0.0 ! ! D70 D(10,9,12,1) -123.7774 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.0221 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.5183 -DE/DX = 0.0 ! ! D73 D(11,9,12,1) 119.6824 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.5622 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0219 -DE/DX = 0.0 ! ! D76 D(9,10,23,13) -26.0385 -DE/DX = 0.0 ! ! D77 D(9,10,23,21) 72.6273 -DE/DX = 0.0 ! ! D78 D(1,12,13,23) 101.5012 -DE/DX = 0.0 ! ! D79 D(9,12,13,23) -24.0637 -DE/DX = 0.0 ! ! D80 D(14,12,13,23) -142.7762 -DE/DX = 0.0 ! ! D81 D(12,13,23,10) 26.0264 -DE/DX = 0.0 ! ! D82 D(12,13,23,21) -72.6554 -DE/DX = 0.0 ! ! D83 D(3,15,21,16) -9.0735 -DE/DX = 0.0 ! ! D84 D(3,15,21,22) -128.3933 -DE/DX = 0.0 ! ! D85 D(3,15,21,23) 110.4222 -DE/DX = 0.0 ! ! D86 D(5,16,21,15) 9.0732 -DE/DX = 0.0 ! ! D87 D(5,16,21,22) 128.3929 -DE/DX = 0.0 ! ! D88 D(5,16,21,23) -110.4227 -DE/DX = 0.0 ! ! D89 D(1,17,19,2) -0.0012 -DE/DX = 0.0 ! ! D90 D(1,17,19,20) 166.1601 -DE/DX = 0.0 ! ! D91 D(18,17,19,2) -166.1635 -DE/DX = 0.0 ! ! D92 D(18,17,19,20) -0.0022 -DE/DX = 0.0 ! ! D93 D(15,21,23,10) -90.3254 -DE/DX = 0.0 ! ! D94 D(15,21,23,13) -27.6338 -DE/DX = 0.0 ! ! D95 D(16,21,23,10) 27.634 -DE/DX = 0.0 ! ! D96 D(16,21,23,13) 90.3255 -DE/DX = 0.0 ! ! D97 D(22,21,23,10) 148.6544 -DE/DX = 0.0 ! ! 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OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 9 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 14:24:07 2018.