Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12848. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endots_finalopt_mo_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81357 0.70566 1.46678 C -1.10278 1.36638 0.28701 C -1.10286 -1.3664 0.28692 C -0.8136 -0.70577 1.46673 C 0.75578 0.69173 -0.88992 H 0.45056 1.34631 -1.69478 C 0.75577 -0.69167 -0.88999 H 0.45058 -1.34616 -1.69494 H -0.96405 -2.44535 0.23829 H -0.96391 2.44533 0.23845 C -2.0828 -0.77878 -0.70733 H -1.88298 -1.17173 -1.7133 H -3.08784 -1.13977 -0.44893 C -2.08271 0.77889 -0.70733 H -1.88274 1.17181 -1.71327 H -3.08773 1.14 -0.44904 H -0.37024 1.24525 2.29987 H -0.3703 -1.24543 2.29979 O 1.79717 1.14403 -0.08307 O 1.79714 -1.14406 -0.08317 C 2.58743 -0.00003 0.20757 H 3.49465 -0.00002 -0.42247 H 2.85562 -0.00008 1.26775 Add virtual bond connecting atoms C5 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H6 and H15 Dist= 4.42D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H8 and H12 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.3399 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.1306 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.317 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0005 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.6697 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4791 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1898 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9484 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3158 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6685 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4816 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1913 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9487 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.1311 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.5809 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.0511 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 102.2631 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.2481 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 108.951 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 104.0159 calculate D2E/DX2 analytically ! ! A26 A(3,7,5) 107.0497 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 88.5842 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 102.2626 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 127.2474 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.951 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 116.4616 calculate D2E/DX2 analytically ! ! A32 A(7,8,12) 104.0134 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 110.1652 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 108.0577 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8253 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3239 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 110.9629 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 109.1841 calculate D2E/DX2 analytically ! ! A39 A(8,12,11) 101.5895 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 110.1643 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 108.0587 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 110.9628 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 109.1844 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3236 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 101.5952 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 105.8388 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 105.8385 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.292 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8908 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5618 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5615 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.583 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0251 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2856 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 99.6761 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -5.4546 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -161.0132 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) 165.7549 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -165.7555 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.171 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.096 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.3785 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0395 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2275 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7529 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.1567 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5763 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0508 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5362 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.151 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2764 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.5282 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.0867 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6593 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1956 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5807 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9919 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0238 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,18) -99.6773 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1566 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,18) 5.4555 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2877 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,18) 161.0111 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.0957 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1711 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.3781 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2273 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.0396 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -63.7535 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5755 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1577 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0493 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1596 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2676 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5439 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.0959 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6688 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5198 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5751 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9977 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1908 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,15) -37.1059 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,15) 73.3594 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,15) -140.1088 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,3) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,8) 101.5788 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,20) -109.8887 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,3) -101.5761 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,8) 0.0028 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,20) 148.5353 calculate D2E/DX2 analytically ! ! D62 D(19,5,7,3) 109.8898 calculate D2E/DX2 analytically ! ! D63 D(19,5,7,8) -148.5313 calculate D2E/DX2 analytically ! ! D64 D(19,5,7,20) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(2,5,19,21) 123.7932 calculate D2E/DX2 analytically ! ! D66 D(6,5,19,21) -141.625 calculate D2E/DX2 analytically ! ! D67 D(7,5,19,21) 10.7202 calculate D2E/DX2 analytically ! ! D68 D(5,6,15,14) 19.5712 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 37.1006 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,12) -73.3654 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,12) 140.1046 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) -123.793 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) -10.7218 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) 141.6217 calculate D2E/DX2 analytically ! ! D75 D(7,8,12,11) -19.5612 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,8) -35.5157 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,8) -151.8123 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,8) 90.1632 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.1724 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.1733 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.1835 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6481 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 120.1619 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6608 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -0.0065 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.5075 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -90.1706 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.8047 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) -17.266 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 102.177 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -136.1323 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 17.2667 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -102.177 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 136.1332 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732782 0.000000 4 C 1.411435 2.401917 1.382772 0.000000 5 C 2.831442 2.300992 3.012533 3.157494 0.000000 6 H 3.464663 2.518085 3.701216 3.975461 1.081404 7 C 3.157487 3.012498 2.301060 2.831479 1.383399 8 H 3.975487 3.701208 2.518203 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155771 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514630 2.559465 2.922561 2.845685 15 H 3.387202 2.155762 3.324377 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894598 17 H 1.087078 2.145438 3.377784 2.167299 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853479 3.555248 1.392866 20 O 3.555223 3.853428 2.931960 3.067617 2.259512 21 C 3.694646 3.935870 3.935926 3.694673 2.244541 22 H 4.756884 4.848378 4.848429 4.756907 2.863290 23 H 3.741738 4.300929 4.300976 3.741761 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484919 2.702992 2.635672 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845774 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340148 2.505040 4.211543 13 H 4.500331 3.894700 3.757071 2.585981 4.223328 14 C 2.777491 3.202009 3.450905 3.541363 2.218834 15 H 2.339882 3.333480 3.432913 4.211463 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898047 4.831939 4.268869 2.458065 18 H 4.831924 3.427733 4.079439 2.458071 4.268864 19 O 2.109948 2.259517 3.257672 4.539957 3.069246 20 O 3.257683 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244545 3.161917 4.312023 4.311924 22 H 3.563405 2.863283 3.563367 5.127979 5.127884 23 H 4.046434 3.089252 4.046433 4.650695 4.650612 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098725 1.746807 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203807 2.343542 2.897284 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746802 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922927 19 O 4.375046 4.643693 5.404897 3.946701 4.024925 20 O 3.946759 4.025092 4.898656 4.374984 4.643488 21 C 4.822295 5.004719 5.825695 4.822232 5.004522 22 H 5.638749 5.653143 6.680484 5.638678 5.652929 23 H 5.375429 5.719590 6.290514 5.375382 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222779 4.010667 0.000000 20 O 5.404883 4.010638 3.222816 2.288089 0.000000 21 C 5.825658 3.830959 3.831001 1.420511 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074965 23 H 6.290512 3.608636 3.608674 2.062523 2.062535 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093572 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537422560015 1.333510108423 2.771806943243 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 -1.537422560015 1.333510108423 2.771806943243 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 -1.537422560015 1.333510108423 2.771806943243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537422560015 1.333510108423 2.771806943243 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083959687483 2.582091855697 0.542364743448 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 -2.083959687483 2.582091855697 0.542364743448 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 -2.083959687483 2.582091855697 0.542364743448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083959687483 2.582091855697 0.542364743448 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084103373068 -2.582117705181 0.542192778370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084103373068 -2.582117705181 0.542192778370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084103373068 -2.582117705181 0.542192778370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084103373068 -2.582117705181 0.542192778370 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537488734723 -1.333715495945 2.771720015841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537488734723 -1.333715495945 2.771720015841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537488734723 -1.333715495945 2.771720015841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537488734723 -1.333715495945 2.771720015841 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428209697660 1.307176736631 -1.681706854677 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.428209697660 1.307176736631 -1.681706854677 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.428209697660 1.307176736631 -1.681706854677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428209697660 1.307176736631 -1.681706854677 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.851427503285 2.544153676111 -3.202671829991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.851427503285 2.544153676111 -3.202671829991 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.428200215417 -1.307068505877 -1.681839135506 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 C7 Shell 24 SP 3 bf 79 - 82 1.428200215417 -1.307068505877 -1.681839135506 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 C7 Shell 25 SP 1 bf 83 - 86 1.428200215417 -1.307068505877 -1.681839135506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.428200215417 -1.307068505877 -1.681839135506 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.851478460472 -2.543867796270 -3.202972296446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.851478460472 -2.543867796270 -3.202972296446 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821788625052 -4.621033940178 0.450297286254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821788625052 -4.621033940178 0.450297286254 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821516385659 4.620996745590 0.450595862983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.821516385659 4.620996745590 0.450595862983 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935917805999 -1.471682480343 -1.336659870347 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.935917805999 -1.471682480343 -1.336659870347 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.935917805999 -1.471682480343 -1.336659870347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935917805999 -1.471682480343 -1.336659870347 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.558322188304 -2.214246589663 -3.237665778520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.558322188304 -2.214246589663 -3.237665778520 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.835175726270 -2.153850913182 -0.848356527335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.835175726270 -2.153850913182 -0.848356527335 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935745803074 1.471881555888 -1.336654201168 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935745803074 1.471881555888 -1.336654201168 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935745803074 1.471881555888 -1.336654201168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935745803074 1.471881555888 -1.336654201168 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.557857258734 2.214405971246 -3.237618535366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.557857258734 2.214405971246 -3.237618535366 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.834973470182 2.154280584154 -0.848564397210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.834973470182 2.154280584154 -0.848564397210 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.699648370686 2.353185531969 4.346120777015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.699648370686 2.353185531969 4.346120777015 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.699758035318 -2.353527001316 4.345965819472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.699758035318 -2.353527001316 4.345965819472 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396155385628 2.161901730958 -0.156986993536 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 O19 Shell 54 SP 3 bf 142 - 145 3.396155385628 2.161901730958 -0.156986993536 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 O19 Shell 55 SP 1 bf 146 - 149 3.396155385628 2.161901730958 -0.156986993536 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396155385628 2.161901730958 -0.156986993536 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396098638250 -2.161959846709 -0.157174076423 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396098638250 -2.161959846709 -0.157174076423 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396098638250 -2.161959846709 -0.157174076423 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396098638250 -2.161959846709 -0.157174076423 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889536000783 -0.000050808928 0.392244899452 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 4.889536000783 -0.000050808928 0.392244899452 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 4.889536000783 -0.000050808928 0.392244899452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889536000783 -0.000050808928 0.392244899452 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603922004703 -0.000037602887 -0.798348704681 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 6.603922004703 -0.000037602887 -0.798348704681 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396332203730 -0.000145301750 2.395690971562 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 5.396332203730 -0.000145301750 2.395690971562 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 649.1486892170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-07 8.38D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.38D-10 3.31D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-13 7.81D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 384 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 3 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 0.00005 0.00056 0.00021 -0.00042 7 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 8 3PY 0.00029 -0.00001 0.00012 -0.00018 0.00110 9 3PZ 0.00033 0.00004 -0.00013 -0.00010 -0.00054 10 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 12 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00011 -0.00007 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 21 3S 0.00095 0.00043 -0.00054 0.00143 -0.00418 22 3PX -0.00006 -0.00013 -0.00018 0.00077 -0.00116 23 3PY -0.00040 -0.00015 0.00038 -0.00028 0.00133 24 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 33 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00078 0.00068 -0.00054 0.00142 0.00418 37 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00117 38 3PY -0.00034 0.00026 -0.00038 0.00027 0.00133 39 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 47 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 48 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 49 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00094 -0.00023 0.00056 0.00021 0.00042 52 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 53 3PY 0.00028 -0.00007 -0.00012 0.00018 0.00110 54 3PZ -0.00030 0.00014 -0.00013 -0.00010 0.00054 55 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 56 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 C 1S 0.00001 0.00000 -0.00012 0.70283 -0.70157 62 2S 0.00019 0.00022 -0.00037 0.03464 -0.03558 63 2PX 0.00023 0.00011 0.00006 0.00042 -0.00032 64 2PY 0.00011 0.00011 0.00013 0.00028 0.00007 65 2PZ 0.00020 0.00011 0.00003 0.00052 -0.00061 66 3S -0.00180 -0.00106 0.00100 -0.00729 0.01890 67 3PX -0.00111 -0.00021 0.00084 0.00005 -0.00001 68 3PY -0.00053 -0.00042 -0.00051 -0.00055 -0.00447 69 3PZ -0.00101 -0.00022 0.00071 -0.00060 0.00249 70 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 71 4YY 0.00014 -0.00003 -0.00003 -0.00643 0.00589 72 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 73 4XY 0.00004 0.00006 -0.00004 0.00009 0.00004 74 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 75 4YZ 0.00004 0.00007 0.00001 -0.00008 0.00001 76 6 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 77 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 78 7 C 1S -0.00001 0.00000 -0.00012 0.70123 0.70317 79 2S -0.00012 0.00027 -0.00037 0.03456 0.03566 80 2PX -0.00019 0.00017 0.00006 0.00042 0.00032 81 2PY 0.00007 -0.00014 -0.00013 -0.00028 0.00007 82 2PZ -0.00015 0.00016 0.00003 0.00052 0.00061 83 3S 0.00142 -0.00153 0.00100 -0.00725 -0.01892 84 3PX 0.00100 -0.00052 0.00084 0.00005 0.00001 85 3PY -0.00039 0.00055 0.00051 0.00056 -0.00447 86 3PZ 0.00091 -0.00050 0.00071 -0.00059 -0.00249 87 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 88 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00590 89 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 90 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 91 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 92 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 93 8 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 94 2S 0.00008 0.00006 0.00031 0.00163 0.00089 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 98 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 100 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 101 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 102 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 103 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 104 3S 0.00075 -0.00060 0.00003 0.00021 -0.00052 105 3PX 0.00039 -0.00026 0.00022 0.00031 0.00031 106 3PY 0.00016 0.00005 0.00017 -0.00004 -0.00019 107 3PZ 0.00011 -0.00013 0.00006 -0.00029 -0.00052 108 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 109 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 110 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 111 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 112 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 113 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 114 12 H 1S -0.00005 0.00004 -0.00002 -0.00003 -0.00004 115 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 116 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 117 2S 0.00009 -0.00003 0.00011 0.00031 0.00036 118 14 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 119 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 120 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 121 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 122 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 123 3S -0.00089 -0.00036 0.00003 0.00021 0.00052 124 3PX -0.00045 -0.00013 0.00022 0.00031 -0.00031 125 3PY 0.00014 -0.00009 -0.00017 0.00004 -0.00019 126 3PZ -0.00014 -0.00010 0.00006 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0.01071 0.00765 0.00094 -0.00008 -0.00324 147 3PX -0.00028 -0.00013 0.00058 -0.00043 0.00052 148 3PY -0.00025 -0.00030 0.00045 0.00072 0.00023 149 3PZ -0.00021 -0.00005 0.00039 0.00015 0.00001 150 4XX -0.00660 -0.00491 -0.00014 -0.00015 0.00034 151 4YY -0.00662 -0.00498 -0.00049 -0.00001 0.00036 152 4ZZ -0.00661 -0.00486 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 154 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 155 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 156 20 O 1S -0.59285 0.79623 -0.00006 -0.00003 -0.00013 157 2S -0.01532 0.02070 0.00005 0.00011 -0.00031 158 2PX 0.00008 -0.00009 -0.00010 0.00010 0.00007 159 2PY -0.00054 0.00069 0.00000 0.00004 -0.00003 160 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 161 3S -0.00807 0.01040 0.00094 -0.00008 0.00324 162 3PX 0.00023 -0.00021 0.00058 -0.00043 -0.00052 163 3PY -0.00016 0.00036 -0.00045 -0.00072 0.00023 164 3PZ 0.00019 -0.00011 0.00039 0.00015 -0.00001 165 4XX 0.00491 -0.00659 -0.00014 -0.00015 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0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.567561 -0.040454 0.513840 -0.014280 -0.000241 2 C 0.567561 4.996749 -0.023076 -0.040452 0.108685 -0.025388 3 C -0.040454 -0.023076 4.996742 0.567558 -0.005097 0.001566 4 C 0.513840 -0.040452 0.567558 4.863747 -0.027139 0.001155 5 C -0.014280 0.108685 -0.005097 -0.027139 4.925831 0.363411 6 H -0.000241 -0.025388 0.001566 0.001155 0.363411 0.566948 7 C -0.027139 -0.005101 0.108681 -0.014276 0.511382 -0.045550 8 H 0.001155 0.001566 -0.025382 -0.000242 -0.045551 -0.000242 9 H 0.007059 0.000197 0.361728 -0.038391 0.000944 -0.000045 10 H -0.038390 0.361728 0.000197 0.007059 -0.008927 0.000007 11 C -0.030116 -0.035091 0.371239 -0.024796 -0.008677 0.000177 12 H 0.000899 0.001629 -0.037706 0.003490 0.000464 -0.000510 13 H 0.001828 0.002205 -0.034291 -0.005807 0.000388 0.000014 14 C -0.024796 0.371239 -0.035090 -0.030118 -0.016333 -0.002067 15 H 0.003489 -0.037712 0.001629 0.000899 -0.005290 0.007914 16 H -0.005805 -0.034288 0.002206 0.001827 0.002107 -0.000275 17 H 0.366954 -0.049076 0.005863 -0.050071 0.000046 -0.000105 18 H -0.050070 0.005863 -0.049076 0.366954 0.000247 0.000012 19 O 0.001624 -0.020448 -0.000063 0.002495 0.232649 -0.034864 20 O 0.002495 -0.000063 -0.020446 0.001624 -0.040897 0.002095 21 C 0.002094 0.001062 0.001062 0.002094 -0.062511 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005053 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005086 -0.000316 7 8 9 10 11 12 1 C -0.027139 0.001155 0.007059 -0.038390 -0.030116 0.000899 2 C -0.005101 0.001566 0.000197 0.361728 -0.035091 0.001629 3 C 0.108681 -0.025382 0.361728 0.000197 0.371239 -0.037706 4 C -0.014276 -0.000242 -0.038391 0.007059 -0.024796 0.003490 5 C 0.511382 -0.045551 0.000944 -0.008927 -0.008677 0.000464 6 H -0.045550 -0.000242 -0.000045 0.000007 0.000177 -0.000510 7 C 4.925811 0.363414 -0.008924 0.000945 -0.016330 -0.005287 8 H 0.363414 0.566947 0.000007 -0.000045 -0.002065 0.007910 9 H -0.008924 0.000007 0.610157 -0.000003 -0.053191 -0.001212 10 H 0.000945 -0.000045 -0.000003 0.610156 0.005215 -0.000165 11 C -0.016330 -0.002065 -0.053191 0.005215 5.075077 0.356912 12 H -0.005287 0.007910 -0.001212 -0.000165 0.356912 0.625242 13 H 0.002106 -0.000275 -0.000542 -0.000109 0.368641 -0.043449 14 C -0.008677 0.000177 0.005215 -0.053191 0.329148 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001211 -0.028744 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000543 -0.035153 0.004711 17 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 18 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 19 O -0.040897 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232653 -0.034866 0.000694 -0.000014 0.000367 0.000142 21 C -0.062512 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005085 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001828 -0.024796 0.003489 -0.005805 0.366954 -0.050070 2 C 0.002205 0.371239 -0.037712 -0.034288 -0.049076 0.005863 3 C -0.034291 -0.035090 0.001629 0.002206 0.005863 -0.049076 4 C -0.005807 -0.030118 0.000899 0.001827 -0.050071 0.366954 5 C 0.000388 -0.016333 -0.005290 0.002107 0.000046 0.000247 6 H 0.000014 -0.002067 0.007914 -0.000275 -0.000105 0.000012 7 C 0.002106 -0.008677 0.000464 0.000388 0.000247 0.000046 8 H -0.000275 0.000177 -0.000511 0.000014 0.000012 -0.000105 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000146 -0.007911 10 H -0.000109 -0.053191 -0.001211 -0.000543 -0.007911 -0.000146 11 C 0.368641 0.329148 -0.028744 -0.035153 -0.000116 0.005622 12 H -0.043449 -0.028744 -0.011487 0.004711 0.000016 -0.000185 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000002 -0.000064 14 C -0.035154 5.075086 0.356910 0.368640 0.005622 -0.000116 15 H 0.004711 0.356910 0.625252 -0.043450 -0.000185 0.000016 16 H -0.010679 0.368640 -0.043450 0.601474 -0.000064 -0.000002 17 H -0.000002 0.005622 -0.000185 -0.000064 0.612035 -0.007056 18 H -0.000064 -0.000116 0.000016 -0.000002 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 0.000455 -0.000013 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000013 0.000455 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 C 0.232649 -0.040897 -0.062511 0.005053 0.005086 6 H -0.034864 0.002095 0.005511 0.000721 -0.000316 7 C -0.040897 0.232653 -0.062512 0.005053 0.005085 8 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.000455 -0.000013 0.000109 0.000002 0.000088 18 H -0.000013 0.000455 0.000109 0.000002 0.000088 19 O 8.198870 -0.046016 0.265673 -0.050470 -0.034083 20 O -0.046016 8.198871 0.265667 -0.050469 -0.034082 21 C 0.265673 0.265667 4.653391 0.344926 0.370047 22 H -0.050470 -0.050469 0.344926 0.685953 -0.067650 23 H -0.034083 -0.034082 0.370047 -0.067650 0.603085 Mulliken charges: 1 1 C -0.101592 2 C -0.147908 3 C -0.147907 4 C -0.101597 5 C 0.078409 6 H 0.160072 7 C 0.078415 8 H 0.160069 9 H 0.124723 10 H 0.124725 11 C -0.278294 12 H 0.127346 13 H 0.149027 14 C -0.278293 15 H 0.127343 16 H 0.149025 17 H 0.123298 18 H 0.123298 19 O -0.478339 20 O -0.478341 21 C 0.207930 22 H 0.126015 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023183 3 C -0.023184 4 C 0.021701 5 C 0.238481 7 C 0.238484 11 C -0.001921 14 C -0.001925 19 O -0.478339 20 O -0.478341 21 C 0.486521 APT charges: 1 1 C -0.457303 2 C -0.547884 3 C -0.547905 4 C -0.457292 5 C -0.367696 6 H 0.471987 7 C -0.367730 8 H 0.472005 9 H 0.474797 10 H 0.474784 11 C -0.928979 12 H 0.388698 13 H 0.582110 14 C -0.928952 15 H 0.388657 16 H 0.582122 17 H 0.484411 18 H 0.484415 19 O -0.293036 20 O -0.293036 21 C -0.634914 22 H 0.553569 23 H 0.467173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027108 2 C -0.073100 3 C -0.073108 4 C 0.027123 5 C 0.104291 7 C 0.104274 11 C 0.041828 14 C 0.041827 19 O -0.293036 20 O -0.293036 21 C 0.385828 Electronic spatial extent (au): = 1485.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0006 ZZZ= -0.9048 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0007 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8709 YYYY= -453.5189 ZZZZ= -374.8218 XXXY= -0.0025 XXXZ= 18.8564 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2158 XXZZ= -255.2223 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= 1.1869 ZZXY= 0.0000 N-N= 6.491486892170D+02 E-N=-2.463405134715D+03 KE= 4.958692732060D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026206 2 O -19.168144 29.026413 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184998 15.891293 9 O -10.184982 15.885121 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290470 13 O -1.006404 2.783784 14 O -0.830583 1.393776 15 O -0.761101 1.732923 16 O -0.735992 1.473512 17 O -0.729959 1.511907 18 O -0.641461 1.871419 19 O -0.607851 1.696701 20 O -0.606735 1.505186 21 O -0.585295 1.405903 22 O -0.528809 1.344191 23 O -0.500667 1.235629 24 O -0.494693 0.988553 25 O -0.470843 1.372462 26 O -0.453095 1.129761 27 O -0.451443 1.558038 28 O -0.439882 1.455799 29 O -0.408474 1.373779 30 O -0.397518 1.222878 31 O -0.388483 1.335221 32 O -0.379531 1.738040 33 O -0.362681 1.577043 34 O -0.351208 2.030658 35 O -0.345828 1.372140 36 O -0.328504 2.080138 37 O -0.322522 1.474626 38 O -0.317247 1.376121 39 O -0.274648 1.485694 40 O -0.196482 1.364469 41 O -0.190515 1.731277 42 V -0.004619 1.485935 43 V 0.015432 1.609496 44 V 0.081001 0.915248 45 V 0.109309 1.687714 46 V 0.112676 1.183789 47 V 0.119648 0.934076 48 V 0.130579 1.027795 49 V 0.133834 1.168580 50 V 0.145662 1.769703 51 V 0.154505 1.476257 52 V 0.169647 1.340501 53 V 0.171653 1.165916 54 V 0.175191 1.480732 55 V 0.180019 1.673944 56 V 0.197234 1.280007 57 V 0.202998 1.210208 58 V 0.212509 2.247463 59 V 0.242898 1.377320 60 V 0.243185 1.426403 61 V 0.247892 1.298373 62 V 0.305768 1.659867 63 V 0.317430 1.461579 64 V 0.328670 1.784375 65 V 0.375845 2.420562 66 V 0.435524 1.974861 67 V 0.470779 1.836070 68 V 0.482678 1.849512 69 V 0.487317 1.723781 70 V 0.505736 1.943568 71 V 0.530408 2.089272 72 V 0.534094 2.108598 73 V 0.546821 2.682748 74 V 0.570173 2.010597 75 V 0.573647 2.105115 76 V 0.582503 1.892909 77 V 0.582921 2.333230 78 V 0.605967 2.037511 79 V 0.626449 1.941508 80 V 0.646684 2.544752 81 V 0.651715 2.585744 82 V 0.680284 2.396477 83 V 0.691770 2.207457 84 V 0.725478 2.419984 85 V 0.738150 2.502933 86 V 0.747112 2.102215 87 V 0.763059 2.595420 88 V 0.804860 2.689972 89 V 0.813033 2.493389 90 V 0.824736 2.636193 91 V 0.835675 2.550316 92 V 0.847815 2.543807 93 V 0.849114 2.717501 94 V 0.859111 2.467543 95 V 0.866605 2.758932 96 V 0.882296 2.477121 97 V 0.888054 2.763390 98 V 0.891083 2.716570 99 V 0.897250 2.421029 100 V 0.904016 2.640442 101 V 0.919501 2.645887 102 V 0.950550 2.581709 103 V 0.962275 2.723178 104 V 0.973369 2.502685 105 V 0.985603 2.701656 106 V 1.011361 2.626976 107 V 1.053440 2.444087 108 V 1.076115 2.863431 109 V 1.120441 2.670299 110 V 1.129671 2.448797 111 V 1.140317 2.491335 112 V 1.148107 2.912323 113 V 1.199619 2.731695 114 V 1.202988 2.409983 115 V 1.251518 2.443003 116 V 1.289982 2.614626 117 V 1.314333 3.088276 118 V 1.329330 2.513781 119 V 1.399920 2.550918 120 V 1.415031 2.593796 121 V 1.441403 2.613814 122 V 1.462979 2.614756 123 V 1.486732 2.665671 124 V 1.533142 2.751287 125 V 1.563859 2.815578 126 V 1.584150 2.784677 127 V 1.629006 2.826459 128 V 1.644022 2.794667 129 V 1.679860 2.875106 130 V 1.732423 2.883874 131 V 1.746842 2.873344 132 V 1.759803 3.108719 133 V 1.792158 3.008146 134 V 1.857994 3.081147 135 V 1.870895 3.167637 136 V 1.893816 3.375202 137 V 1.898637 3.266033 138 V 1.944175 3.272836 139 V 1.961286 3.454014 140 V 1.963130 3.439893 141 V 1.988868 3.731256 142 V 2.013150 3.677605 143 V 2.015461 3.676403 144 V 2.023242 3.500480 145 V 2.059251 3.569062 146 V 2.077818 3.498377 147 V 2.098826 3.469775 148 V 2.113568 3.535467 149 V 2.181236 3.674423 150 V 2.183735 3.631586 151 V 2.237841 3.551379 152 V 2.261893 3.625861 153 V 2.278215 3.580900 154 V 2.279627 3.533978 155 V 2.316285 3.724492 156 V 2.318616 3.591506 157 V 2.372398 3.754120 158 V 2.414592 3.847201 159 V 2.448602 3.809390 160 V 2.459895 3.794920 161 V 2.464064 3.874421 162 V 2.482327 3.840162 163 V 2.510893 4.035292 164 V 2.550414 3.953392 165 V 2.590774 4.382836 166 V 2.633658 4.414822 167 V 2.648748 4.252936 168 V 2.674127 4.230537 169 V 2.691907 4.389541 170 V 2.701508 4.314833 171 V 2.754755 4.306816 172 V 2.767605 4.287625 173 V 2.803467 4.638536 174 V 2.888682 4.501856 175 V 2.896738 4.660074 176 V 2.943394 4.756896 177 V 3.132757 4.935425 178 V 3.137584 4.878538 179 V 4.011890 10.923909 180 V 4.124316 10.774060 181 V 4.127735 10.127350 182 V 4.223123 10.317902 183 V 4.288356 10.231834 184 V 4.360767 10.435638 185 V 4.379918 10.329809 186 V 4.448626 10.394574 187 V 4.509002 10.502704 188 V 4.603263 10.567494 189 V 4.870963 11.529704 Total kinetic energy from orbitals= 4.958692732060D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.473 0.002 176.000 -16.889 0.001 166.127 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 -0.000001399 -0.000001163 0.000001769 2 6 0.000000108 0.000000830 -0.000002842 3 6 -0.000000300 -0.000000881 0.000000810 4 6 0.000000377 0.000001270 -0.000001595 5 6 0.000004292 0.000001778 0.000004411 6 1 0.000003437 -0.000000784 -0.000000070 7 6 0.000002241 0.000000106 0.000002495 8 1 -0.000000272 -0.000000260 0.000001538 9 1 0.000000392 0.000000118 -0.000001005 10 1 -0.000000692 0.000000295 -0.000000026 11 6 -0.000000066 0.000002977 -0.000001277 12 1 0.000001309 0.000000300 -0.000000826 13 1 0.000000188 0.000000442 -0.000001958 14 6 -0.000000468 -0.000002322 -0.000000989 15 1 0.000000491 -0.000000072 -0.000001307 16 1 -0.000000031 -0.000000600 -0.000001159 17 1 -0.000002079 -0.000000419 -0.000000050 18 1 -0.000001407 -0.000000327 0.000000196 19 8 -0.000005007 0.000005601 -0.000000990 20 8 0.000002152 -0.000000529 0.000002322 21 6 -0.000001377 -0.000006602 -0.000002728 22 1 0.000000312 0.000000566 0.000002367 23 1 -0.000002200 -0.000000324 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005074 RMS 0.000000898 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D63 D74 1 0.54416 0.54416 0.15998 -0.15998 0.14212 D66 D3 D33 D20 D46 1 -0.14212 -0.12527 0.12527 0.11899 -0.11899 RFO step: Lambda0=1.860438886D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34825 0.00000 0.00000 0.00008 0.00008 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34837 0.00000 0.00000 -0.00005 -0.00005 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63214 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 4.42174 0.00000 0.00000 0.00025 0.00025 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 4.42224 0.00000 0.00000 -0.00025 -0.00025 4.42199 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R25 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A8 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A20 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A21 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.81542 0.00000 0.00000 -0.00001 -0.00001 1.81541 A26 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A28 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A32 1.81538 0.00000 0.00000 0.00003 0.00003 1.81541 A33 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A34 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77307 0.00000 0.00000 0.00005 0.00005 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A42 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77317 0.00000 0.00000 -0.00005 -0.00005 1.77312 A47 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 A48 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A49 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A50 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A51 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A54 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D9 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D12 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D13 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D14 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D19 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D20 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D21 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72543 D22 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D23 1.21350 0.00000 0.00000 -0.00007 -0.00007 1.21342 D24 -0.96144 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D25 -2.96111 0.00000 0.00000 -0.00009 -0.00009 -2.96120 D26 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D27 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D28 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D29 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D30 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D31 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03986 0.00000 0.00000 0.00001 0.00001 3.03987 D37 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D38 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D43 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D44 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72542 D45 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D46 0.55054 0.00000 0.00000 -0.00007 -0.00007 0.55048 D47 0.96161 0.00000 0.00000 -0.00008 -0.00008 0.96153 D48 2.96128 0.00000 0.00000 -0.00008 -0.00008 2.96120 D49 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D50 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D51 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D52 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00534 D53 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D54 1.28036 0.00000 0.00000 0.00005 0.00005 1.28041 D55 -2.44536 0.00000 0.00000 0.00003 0.00003 -2.44533 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 1.77288 0.00000 0.00000 -0.00003 -0.00003 1.77285 D58 -1.91792 0.00000 0.00000 -0.00002 -0.00002 -1.91794 D59 -1.77284 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D60 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D61 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 D62 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D63 -2.59236 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 2.16060 0.00000 0.00000 0.00005 0.00005 2.16065 D66 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D67 0.18710 0.00000 0.00000 0.00007 0.00007 0.18717 D68 0.34158 0.00000 0.00000 -0.00009 -0.00009 0.34149 D69 0.64753 0.00000 0.00000 0.00005 0.00005 0.64757 D70 -1.28047 0.00000 0.00000 0.00006 0.00006 -1.28041 D71 2.44529 0.00000 0.00000 0.00004 0.00004 2.44533 D72 -2.16060 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D73 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D74 2.47177 0.00000 0.00000 -0.00002 -0.00002 2.47174 D75 -0.34141 0.00000 0.00000 -0.00009 -0.00009 -0.34149 D76 -0.61987 0.00000 0.00000 0.00007 0.00007 -0.61980 D77 -2.64962 0.00000 0.00000 0.00006 0.00006 -2.64956 D78 1.57364 0.00000 0.00000 0.00007 0.00007 1.57371 D79 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D80 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D81 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D82 -2.16741 0.00000 0.00000 0.00009 0.00009 -2.16732 D83 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D84 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D85 2.09722 0.00000 0.00000 0.00010 0.00010 2.09732 D86 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 D87 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D88 0.61972 0.00000 0.00000 0.00008 0.00008 0.61980 D89 -1.57377 0.00000 0.00000 0.00006 0.00006 -1.57371 D90 2.64949 0.00000 0.00000 0.00007 0.00007 2.64956 D91 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D92 1.78333 0.00000 0.00000 -0.00008 -0.00008 1.78325 D93 -2.37596 0.00000 0.00000 -0.00008 -0.00008 -2.37604 D94 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D95 -1.78332 0.00000 0.00000 0.00008 0.00008 -1.78325 D96 2.37597 0.00000 0.00000 0.00006 0.00006 2.37604 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-7.684529D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,15) 2.3399 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R17 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3401 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6697 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4791 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1898 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3158 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6685 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4816 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1913 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.1311 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0511 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2631 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2481 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.951 -DE/DX = 0.0 ! ! A25 A(5,6,15) 104.0159 -DE/DX = 0.0 ! ! A26 A(3,7,5) 107.0497 -DE/DX = 0.0 ! ! A27 A(3,7,8) 88.5842 -DE/DX = 0.0 ! ! A28 A(3,7,20) 102.2626 -DE/DX = 0.0 ! ! A29 A(5,7,8) 127.2474 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.951 -DE/DX = 0.0 ! ! A31 A(8,7,20) 116.4616 -DE/DX = 0.0 ! ! A32 A(7,8,12) 104.0134 -DE/DX = 0.0 ! ! A33 A(3,11,12) 110.1652 -DE/DX = 0.0 ! ! A34 A(3,11,13) 108.0577 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3239 -DE/DX = 0.0 ! ! A37 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A38 A(13,11,14) 109.1841 -DE/DX = 0.0 ! ! A39 A(8,12,11) 101.5895 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.1643 -DE/DX = 0.0 ! ! A42 A(2,14,16) 108.0587 -DE/DX = 0.0 ! ! A43 A(11,14,15) 110.9628 -DE/DX = 0.0 ! ! A44 A(11,14,16) 109.1844 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3236 -DE/DX = 0.0 ! ! A46 A(6,15,14) 101.5952 -DE/DX = 0.0 ! ! A47 A(5,19,21) 105.8388 -DE/DX = 0.0 ! ! A48 A(7,20,21) 105.8385 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.292 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8908 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5615 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.583 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0251 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2856 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 99.6761 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -5.4546 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -161.0132 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) 165.7549 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.7555 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.171 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.096 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3785 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0395 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2275 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1567 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5763 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0508 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5362 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.151 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2764 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5282 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0867 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6593 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1956 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5807 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9919 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0238 -DE/DX = 0.0 ! ! D30 D(7,3,4,18) -99.6773 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1566 -DE/DX = 0.0 ! ! D32 D(9,3,4,18) 5.4555 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2877 -DE/DX = 0.0 ! ! D34 D(11,3,4,18) 161.0111 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0957 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1711 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3781 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2273 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0396 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7535 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5755 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1577 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0493 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1596 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2676 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5439 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0959 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6688 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5198 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5751 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9977 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1908 -DE/DX = 0.0 ! ! D53 D(2,5,6,15) -37.1059 -DE/DX = 0.0 ! ! D54 D(7,5,6,15) 73.3594 -DE/DX = 0.0 ! ! D55 D(19,5,6,15) -140.1088 -DE/DX = 0.0 ! ! D56 D(2,5,7,3) -0.0001 -DE/DX = 0.0 ! ! D57 D(2,5,7,8) 101.5788 -DE/DX = 0.0 ! ! D58 D(2,5,7,20) -109.8887 -DE/DX = 0.0 ! ! D59 D(6,5,7,3) -101.5761 -DE/DX = 0.0 ! ! D60 D(6,5,7,8) 0.0028 -DE/DX = 0.0 ! ! D61 D(6,5,7,20) 148.5353 -DE/DX = 0.0 ! ! D62 D(19,5,7,3) 109.8898 -DE/DX = 0.0 ! ! D63 D(19,5,7,8) -148.5313 -DE/DX = 0.0 ! ! D64 D(19,5,7,20) 0.0012 -DE/DX = 0.0 ! ! D65 D(2,5,19,21) 123.7932 -DE/DX = 0.0 ! ! D66 D(6,5,19,21) -141.625 -DE/DX = 0.0 ! ! D67 D(7,5,19,21) 10.7202 -DE/DX = 0.0 ! ! D68 D(5,6,15,14) 19.5712 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 37.1006 -DE/DX = 0.0 ! ! D70 D(5,7,8,12) -73.3654 -DE/DX = 0.0 ! ! D71 D(20,7,8,12) 140.1046 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) -123.793 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -10.7218 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) 141.6217 -DE/DX = 0.0 ! ! D75 D(7,8,12,11) -19.5612 -DE/DX = 0.0 ! ! D76 D(3,11,12,8) -35.5157 -DE/DX = 0.0 ! ! D77 D(13,11,12,8) -151.8123 -DE/DX = 0.0 ! ! D78 D(14,11,12,8) 90.1632 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) -0.0049 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1724 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1733 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.1835 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) -0.0062 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6481 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.1619 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6608 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) -0.0065 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5075 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1706 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8047 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.266 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.177 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1323 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2667 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.177 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) 136.1332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732782 0.000000 4 C 1.411435 2.401917 1.382772 0.000000 5 C 2.831442 2.300992 3.012533 3.157494 0.000000 6 H 3.464663 2.518085 3.701216 3.975461 1.081404 7 C 3.157487 3.012498 2.301060 2.831479 1.383399 8 H 3.975487 3.701208 2.518203 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155771 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514630 2.559465 2.922561 2.845685 15 H 3.387202 2.155762 3.324377 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894598 17 H 1.087078 2.145438 3.377784 2.167299 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853479 3.555248 1.392866 20 O 3.555223 3.853428 2.931960 3.067617 2.259512 21 C 3.694646 3.935870 3.935926 3.694673 2.244541 22 H 4.756884 4.848378 4.848429 4.756907 2.863290 23 H 3.741738 4.300929 4.300976 3.741761 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484919 2.702992 2.635672 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845774 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340148 2.505040 4.211543 13 H 4.500331 3.894700 3.757071 2.585981 4.223328 14 C 2.777491 3.202009 3.450905 3.541363 2.218834 15 H 2.339882 3.333480 3.432913 4.211463 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898047 4.831939 4.268869 2.458065 18 H 4.831924 3.427733 4.079439 2.458071 4.268864 19 O 2.109948 2.259517 3.257672 4.539957 3.069246 20 O 3.257683 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244545 3.161917 4.312023 4.311924 22 H 3.563405 2.863283 3.563367 5.127979 5.127884 23 H 4.046434 3.089252 4.046433 4.650695 4.650612 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098725 1.746807 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203807 2.343542 2.897284 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746802 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922927 19 O 4.375046 4.643693 5.404897 3.946701 4.024925 20 O 3.946759 4.025092 4.898656 4.374984 4.643488 21 C 4.822295 5.004719 5.825695 4.822232 5.004522 22 H 5.638749 5.653143 6.680484 5.638678 5.652929 23 H 5.375429 5.719590 6.290514 5.375382 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222779 4.010667 0.000000 20 O 5.404883 4.010638 3.222816 2.288089 0.000000 21 C 5.825658 3.830959 3.831001 1.420511 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074965 23 H 6.290512 3.608636 3.608674 2.062523 2.062535 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093572 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|LEM215|30-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.813569,0.705663,1.466777|C,-1.102784,1.366384,0.287007|C,-1.102 86,-1.366398,0.286916|C,-0.813604,-0.705772,1.466731|C,0.755776,0.6917 28,-0.889921|H,0.450556,1.346308,-1.694781|C,0.755771,-0.691671,-0.889 991|H,0.450583,-1.346157,-1.69494|H,-0.964049,-2.445346,0.238287|H,-0. 963905,2.445326,0.238445|C,-2.082798,-0.778781,-0.70733|H,-1.882983,-1 .171729,-1.713299|H,-3.087842,-1.139769,-0.448931|C,-2.082707,0.778886 ,-0.707327|H,-1.882737,1.171813,-1.713274|H,-3.087735,1.139996,-0.4490 41|H,-0.370238,1.245252,2.299868|H,-0.370296,-1.245433,2.299786|O,1.79 7168,1.144029,-0.083074|O,1.797138,-1.14406,-0.083173|C,2.587431,-0.00 0027,0.207567|H,3.494645,-0.00002,-0.422468|H,2.855616,-0.000077,1.267 745||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.993e-00 9|RMSF=1.928e-006|Dipole=-0.0502522,0.0000431,-0.4264627|Polar=0.,0.,0 .,0.,0.,0.|Quadrupole=0.329917,-1.7111156,1.3811986,-0.0000455,2.09997 78,-0.0001467|PG=C01 [X(C9H12O2)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 45 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 17:30:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endots_finalopt_mo_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.813569,0.705663,1.466777 C,0,-1.102784,1.366384,0.287007 C,0,-1.10286,-1.366398,0.286916 C,0,-0.813604,-0.705772,1.466731 C,0,0.755776,0.691728,-0.889921 H,0,0.450556,1.346308,-1.694781 C,0,0.755771,-0.691671,-0.889991 H,0,0.450583,-1.346157,-1.69494 H,0,-0.964049,-2.445346,0.238287 H,0,-0.963905,2.445326,0.238445 C,0,-2.082798,-0.778781,-0.70733 H,0,-1.882983,-1.171729,-1.713299 H,0,-3.087842,-1.139769,-0.448931 C,0,-2.082707,0.778886,-0.707327 H,0,-1.882737,1.171813,-1.713274 H,0,-3.087735,1.139996,-0.449041 H,0,-0.370238,1.245252,2.299868 H,0,-0.370296,-1.245433,2.299786 O,0,1.797168,1.144029,-0.083074 O,0,1.797138,-1.14406,-0.083173 C,0,2.587431,-0.000027,0.207567 H,0,3.494645,-0.00002,-0.422468 H,0,2.855616,-0.000077,1.267745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.3399 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.1306 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.317 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0005 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.6697 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4791 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1898 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9484 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3158 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6685 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4816 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1913 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9487 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 120.1311 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.5809 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.0511 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 102.2631 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.2481 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 108.951 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 104.0159 calculate D2E/DX2 analytically ! ! A26 A(3,7,5) 107.0497 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 88.5842 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 102.2626 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 127.2474 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.951 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 116.4616 calculate D2E/DX2 analytically ! ! A32 A(7,8,12) 104.0134 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 110.1652 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 108.0577 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8253 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3239 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 110.9629 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 109.1841 calculate D2E/DX2 analytically ! ! A39 A(8,12,11) 101.5895 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 110.1643 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 108.0587 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 110.9628 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 109.1844 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3236 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 101.5952 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 105.8388 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 105.8385 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.292 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8908 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5618 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5615 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.583 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0251 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2856 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 99.6761 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -5.4546 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -161.0132 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) 165.7549 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -165.7555 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.171 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.096 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.3785 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0395 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2275 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7529 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.1567 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5763 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0508 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5362 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.151 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2764 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.5282 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.0867 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6593 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1956 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5807 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9919 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0238 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,18) -99.6773 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1566 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,18) 5.4555 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2877 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,18) 161.0111 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.0957 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1711 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.3781 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2273 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.0396 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -63.7535 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5755 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1577 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0493 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1596 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2676 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5439 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.0959 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6688 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5198 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5751 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9977 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1908 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,15) -37.1059 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,15) 73.3594 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,15) -140.1088 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,3) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,8) 101.5788 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,20) -109.8887 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,3) -101.5761 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,8) 0.0028 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,20) 148.5353 calculate D2E/DX2 analytically ! ! D62 D(19,5,7,3) 109.8898 calculate D2E/DX2 analytically ! ! D63 D(19,5,7,8) -148.5313 calculate D2E/DX2 analytically ! ! D64 D(19,5,7,20) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(2,5,19,21) 123.7932 calculate D2E/DX2 analytically ! ! D66 D(6,5,19,21) -141.625 calculate D2E/DX2 analytically ! ! D67 D(7,5,19,21) 10.7202 calculate D2E/DX2 analytically ! ! D68 D(5,6,15,14) 19.5712 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 37.1006 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,12) -73.3654 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,12) 140.1046 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) -123.793 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) -10.7218 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) 141.6217 calculate D2E/DX2 analytically ! ! D75 D(7,8,12,11) -19.5612 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,8) -35.5157 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,8) -151.8123 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,8) 90.1632 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.0049 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.1724 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.1733 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.1835 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6481 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 120.1619 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6608 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -0.0065 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.5075 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -90.1706 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.8047 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) -17.266 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 102.177 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -136.1323 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 17.2667 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -102.177 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 136.1332 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.732782 0.000000 4 C 1.411435 2.401917 1.382772 0.000000 5 C 2.831442 2.300992 3.012533 3.157494 0.000000 6 H 3.464663 2.518085 3.701216 3.975461 1.081404 7 C 3.157487 3.012498 2.301060 2.831479 1.383399 8 H 3.975487 3.701208 2.518203 3.464740 2.212278 9 H 3.385364 3.814565 1.088927 2.134907 3.751251 10 H 2.134907 1.088927 3.814564 3.385365 2.702891 11 C 2.922543 2.559466 1.514628 2.518477 3.202068 12 H 3.844624 3.324448 2.155771 3.387223 3.333688 13 H 3.499696 3.280680 2.129081 3.005041 4.280450 14 C 2.518492 1.514630 2.559465 2.922561 2.845685 15 H 3.387202 2.155762 3.324377 3.844581 2.805377 16 H 3.005135 2.129096 3.280758 3.499816 3.894598 17 H 1.087078 2.145438 3.377784 2.167299 3.427689 18 H 2.167296 3.377781 2.145444 1.087077 3.898059 19 O 3.067597 2.931915 3.853479 3.555248 1.392866 20 O 3.555223 3.853428 2.931960 3.067617 2.259512 21 C 3.694646 3.935870 3.935926 3.694673 2.244541 22 H 4.756884 4.848378 4.848429 4.756907 2.863290 23 H 3.741738 4.300929 4.300976 3.741761 3.089247 6 7 8 9 10 6 H 0.000000 7 C 2.212284 0.000000 8 H 2.692465 1.081404 0.000000 9 H 4.484919 2.702992 2.635672 0.000000 10 H 2.635508 3.751187 4.484874 4.890672 0.000000 11 C 3.450934 2.845774 2.777644 2.218835 3.541367 12 H 3.433112 2.805586 2.340148 2.505040 4.211543 13 H 4.500331 3.894700 3.757071 2.585981 4.223328 14 C 2.777491 3.202009 3.450905 3.541363 2.218834 15 H 2.339882 3.333480 3.432913 4.211463 2.505054 16 H 3.756852 4.280418 4.500324 4.223404 2.585958 17 H 4.079355 3.898047 4.831939 4.268869 2.458065 18 H 4.831924 3.427733 4.079439 2.458071 4.268864 19 O 2.109948 2.259517 3.257672 4.539957 3.069246 20 O 3.257683 1.392859 2.109940 3.069338 4.539878 21 C 3.161927 2.244545 3.161917 4.312023 4.311924 22 H 3.563405 2.863283 3.563367 5.127979 5.127884 23 H 4.046434 3.089252 4.046433 4.650695 4.650612 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098725 1.746807 0.000000 14 C 1.557667 2.203808 2.181353 0.000000 15 H 2.203807 2.343542 2.897284 1.098321 0.000000 16 H 2.181357 2.897214 2.279765 1.098724 1.746802 17 H 4.009091 4.922977 4.541981 3.491886 4.289330 18 H 3.491873 4.289348 3.866738 4.009108 4.922927 19 O 4.375046 4.643693 5.404897 3.946701 4.024925 20 O 3.946759 4.025092 4.898656 4.374984 4.643488 21 C 4.822295 5.004719 5.825695 4.822232 5.004522 22 H 5.638749 5.653143 6.680484 5.638678 5.652929 23 H 5.375429 5.719590 6.290514 5.375382 5.719422 16 17 18 19 20 16 H 0.000000 17 H 3.866829 0.000000 18 H 4.542114 2.490685 0.000000 19 O 4.898594 3.222779 4.010667 0.000000 20 O 5.404883 4.010638 3.222816 2.288089 0.000000 21 C 5.825658 3.830959 3.831001 1.420511 1.420530 22 H 6.680424 4.888674 4.888710 2.074961 2.074965 23 H 6.290512 3.608636 3.608674 2.062523 2.062535 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093572 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813569 0.705663 1.466777 2 6 0 -1.102784 1.366384 0.287007 3 6 0 -1.102860 -1.366398 0.286916 4 6 0 -0.813604 -0.705772 1.466731 5 6 0 0.755776 0.691728 -0.889921 6 1 0 0.450556 1.346308 -1.694781 7 6 0 0.755771 -0.691671 -0.889991 8 1 0 0.450583 -1.346157 -1.694940 9 1 0 -0.964049 -2.445346 0.238287 10 1 0 -0.963905 2.445326 0.238445 11 6 0 -2.082798 -0.778781 -0.707330 12 1 0 -1.882983 -1.171729 -1.713299 13 1 0 -3.087842 -1.139769 -0.448931 14 6 0 -2.082707 0.778886 -0.707327 15 1 0 -1.882737 1.171813 -1.713274 16 1 0 -3.087735 1.139996 -0.449041 17 1 0 -0.370238 1.245252 2.299868 18 1 0 -0.370296 -1.245433 2.299786 19 8 0 1.797168 1.144029 -0.083074 20 8 0 1.797138 -1.144060 -0.083173 21 6 0 2.587431 -0.000027 0.207567 22 1 0 3.494645 -0.000020 -0.422468 23 1 0 2.855616 -0.000077 1.267745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534207 0.9990792 0.9274534 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537422560015 1.333510108423 2.771806943243 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 -1.537422560015 1.333510108423 2.771806943243 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 -1.537422560015 1.333510108423 2.771806943243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537422560015 1.333510108423 2.771806943243 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083959687483 2.582091855697 0.542364743448 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 -2.083959687483 2.582091855697 0.542364743448 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 -2.083959687483 2.582091855697 0.542364743448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083959687483 2.582091855697 0.542364743448 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084103373068 -2.582117705181 0.542192778370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084103373068 -2.582117705181 0.542192778370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084103373068 -2.582117705181 0.542192778370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084103373068 -2.582117705181 0.542192778370 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537488734723 -1.333715495945 2.771720015841 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537488734723 -1.333715495945 2.771720015841 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537488734723 -1.333715495945 2.771720015841 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537488734723 -1.333715495945 2.771720015841 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428209697660 1.307176736631 -1.681706854677 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.428209697660 1.307176736631 -1.681706854677 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.428209697660 1.307176736631 -1.681706854677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428209697660 1.307176736631 -1.681706854677 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.851427503285 2.544153676111 -3.202671829991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.851427503285 2.544153676111 -3.202671829991 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.428200215417 -1.307068505877 -1.681839135506 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 C7 Shell 24 SP 3 bf 79 - 82 1.428200215417 -1.307068505877 -1.681839135506 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 C7 Shell 25 SP 1 bf 83 - 86 1.428200215417 -1.307068505877 -1.681839135506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.428200215417 -1.307068505877 -1.681839135506 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.851478460472 -2.543867796270 -3.202972296446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.851478460472 -2.543867796270 -3.202972296446 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821788625052 -4.621033940178 0.450297286254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821788625052 -4.621033940178 0.450297286254 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821516385659 4.620996745590 0.450595862983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.821516385659 4.620996745590 0.450595862983 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935917805999 -1.471682480343 -1.336659870347 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.935917805999 -1.471682480343 -1.336659870347 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.935917805999 -1.471682480343 -1.336659870347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935917805999 -1.471682480343 -1.336659870347 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.558322188304 -2.214246589663 -3.237665778520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.558322188304 -2.214246589663 -3.237665778520 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.835175726270 -2.153850913182 -0.848356527335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.835175726270 -2.153850913182 -0.848356527335 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935745803074 1.471881555888 -1.336654201168 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935745803074 1.471881555888 -1.336654201168 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935745803074 1.471881555888 -1.336654201168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935745803074 1.471881555888 -1.336654201168 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.557857258734 2.214405971246 -3.237618535366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.557857258734 2.214405971246 -3.237618535366 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.834973470182 2.154280584154 -0.848564397210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.834973470182 2.154280584154 -0.848564397210 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.699648370686 2.353185531969 4.346120777015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.699648370686 2.353185531969 4.346120777015 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.699758035318 -2.353527001316 4.345965819472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.699758035318 -2.353527001316 4.345965819472 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396155385628 2.161901730958 -0.156986993536 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 O19 Shell 54 SP 3 bf 142 - 145 3.396155385628 2.161901730958 -0.156986993536 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 O19 Shell 55 SP 1 bf 146 - 149 3.396155385628 2.161901730958 -0.156986993536 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396155385628 2.161901730958 -0.156986993536 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396098638250 -2.161959846709 -0.157174076423 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396098638250 -2.161959846709 -0.157174076423 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396098638250 -2.161959846709 -0.157174076423 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396098638250 -2.161959846709 -0.157174076423 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889536000783 -0.000050808928 0.392244899452 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 4.889536000783 -0.000050808928 0.392244899452 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 4.889536000783 -0.000050808928 0.392244899452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889536000783 -0.000050808928 0.392244899452 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603922004703 -0.000037602887 -0.798348704681 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 6.603922004703 -0.000037602887 -0.798348704681 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396332203730 -0.000145301750 2.395690971562 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 5.396332203730 -0.000145301750 2.395690971562 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 649.1486892170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endots_finalopt_mo_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 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0.363414 0.566947 0.000007 -0.000045 -0.002065 0.007910 9 H -0.008924 0.000007 0.610156 -0.000003 -0.053191 -0.001212 10 H 0.000945 -0.000045 -0.000003 0.610156 0.005215 -0.000165 11 C -0.016330 -0.002065 -0.053191 0.005215 5.075077 0.356912 12 H -0.005287 0.007910 -0.001212 -0.000165 0.356912 0.625242 13 H 0.002106 -0.000275 -0.000542 -0.000109 0.368641 -0.043449 14 C -0.008677 0.000177 0.005215 -0.053191 0.329148 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001211 -0.028744 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000543 -0.035153 0.004711 17 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 18 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 19 O -0.040897 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232653 -0.034866 0.000694 -0.000014 0.000367 0.000142 21 C -0.062512 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005085 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001828 -0.024796 0.003489 -0.005805 0.366954 -0.050070 2 C 0.002205 0.371239 -0.037712 -0.034288 -0.049076 0.005863 3 C -0.034291 -0.035090 0.001629 0.002206 0.005863 -0.049076 4 C -0.005807 -0.030118 0.000899 0.001827 -0.050071 0.366954 5 C 0.000388 -0.016333 -0.005290 0.002107 0.000046 0.000247 6 H 0.000014 -0.002067 0.007914 -0.000275 -0.000105 0.000012 7 C 0.002106 -0.008677 0.000464 0.000388 0.000247 0.000046 8 H -0.000275 0.000177 -0.000511 0.000014 0.000012 -0.000105 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000146 -0.007911 10 H -0.000109 -0.053191 -0.001211 -0.000543 -0.007911 -0.000146 11 C 0.368641 0.329148 -0.028744 -0.035153 -0.000116 0.005622 12 H -0.043449 -0.028744 -0.011487 0.004711 0.000016 -0.000185 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000002 -0.000064 14 C -0.035154 5.075086 0.356910 0.368640 0.005622 -0.000116 15 H 0.004711 0.356910 0.625252 -0.043450 -0.000185 0.000016 16 H -0.010679 0.368640 -0.043450 0.601474 -0.000064 -0.000002 17 H -0.000002 0.005622 -0.000185 -0.000064 0.612035 -0.007056 18 H -0.000064 -0.000116 0.000016 -0.000002 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 0.000455 -0.000013 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.000013 0.000455 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002495 0.002094 0.000173 -0.000027 2 C -0.020448 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020446 0.001062 -0.000104 0.000223 4 C 0.002495 0.001624 0.002094 0.000173 -0.000027 5 C 0.232649 -0.040897 -0.062511 0.005053 0.005086 6 H -0.034864 0.002095 0.005511 0.000721 -0.000316 7 C -0.040897 0.232653 -0.062512 0.005053 0.005085 8 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.000455 -0.000013 0.000109 0.000002 0.000088 18 H -0.000013 0.000455 0.000109 0.000002 0.000088 19 O 8.198870 -0.046016 0.265673 -0.050470 -0.034083 20 O -0.046016 8.198871 0.265667 -0.050469 -0.034082 21 C 0.265673 0.265667 4.653391 0.344926 0.370047 22 H -0.050470 -0.050469 0.344926 0.685953 -0.067650 23 H -0.034083 -0.034082 0.370047 -0.067650 0.603085 Mulliken charges: 1 1 C -0.101592 2 C -0.147908 3 C -0.147907 4 C -0.101597 5 C 0.078409 6 H 0.160072 7 C 0.078415 8 H 0.160069 9 H 0.124723 10 H 0.124725 11 C -0.278294 12 H 0.127346 13 H 0.149027 14 C -0.278293 15 H 0.127343 16 H 0.149025 17 H 0.123298 18 H 0.123298 19 O -0.478339 20 O -0.478341 21 C 0.207930 22 H 0.126015 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023183 3 C -0.023184 4 C 0.021701 5 C 0.238481 7 C 0.238484 11 C -0.001921 14 C -0.001925 19 O -0.478339 20 O -0.478341 21 C 0.486521 APT charges: 1 1 C -0.068049 2 C 0.096354 3 C 0.096369 4 C -0.068053 5 C 0.311548 6 H 0.010284 7 C 0.311543 8 H 0.010279 9 H -0.023349 10 H -0.023346 11 C 0.094287 12 H -0.045911 13 H -0.051919 14 C 0.094290 15 H -0.045915 16 H -0.051916 17 H 0.007986 18 H 0.007986 19 O -0.647137 20 O -0.647125 21 C 0.812944 22 H -0.128398 23 H -0.052749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060063 2 C 0.073008 3 C 0.073019 4 C -0.060067 5 C 0.321831 7 C 0.321822 11 C -0.003544 14 C -0.003541 19 O -0.647137 20 O -0.647125 21 C 0.631798 Electronic spatial extent (au): = 1485.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8578 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7681 YYY= 0.0006 ZZZ= -0.9048 XYY= -4.0792 XXY= -0.0004 XXZ= 0.4506 XZZ= 11.0208 YZZ= -0.0007 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8709 YYYY= -453.5189 ZZZZ= -374.8218 XXXY= -0.0025 XXXZ= 18.8564 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2158 XXZZ= -255.2223 YYZZ= -134.5004 XXYZ= -0.0007 YYXZ= 1.1869 ZZXY= 0.0000 N-N= 6.491486892170D+02 E-N=-2.463405135661D+03 KE= 4.958692735629D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026206 2 O -19.168144 29.026413 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892191 6 O -10.185785 15.881677 7 O -10.185614 15.887772 8 O -10.184998 15.891293 9 O -10.184982 15.885121 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290470 13 O -1.006404 2.783784 14 O -0.830583 1.393776 15 O -0.761101 1.732923 16 O -0.735992 1.473512 17 O -0.729959 1.511907 18 O -0.641461 1.871419 19 O -0.607851 1.696695 20 O -0.606735 1.505191 21 O -0.585295 1.405903 22 O -0.528809 1.344191 23 O -0.500667 1.235629 24 O -0.494693 0.988553 25 O -0.470843 1.372462 26 O -0.453095 1.129761 27 O -0.451443 1.558038 28 O -0.439882 1.455800 29 O -0.408474 1.373779 30 O -0.397518 1.222878 31 O -0.388483 1.335220 32 O -0.379531 1.738041 33 O -0.362681 1.577042 34 O -0.351208 2.030659 35 O -0.345828 1.372140 36 O -0.328504 2.080137 37 O -0.322522 1.474627 38 O -0.317247 1.376121 39 O -0.274648 1.485694 40 O -0.196482 1.364469 41 O -0.190515 1.731277 42 V -0.004619 1.485935 43 V 0.015432 1.609496 44 V 0.081001 0.915248 45 V 0.109309 1.687714 46 V 0.112676 1.183789 47 V 0.119648 0.934076 48 V 0.130579 1.027795 49 V 0.133834 1.168580 50 V 0.145662 1.769703 51 V 0.154505 1.476257 52 V 0.169647 1.340502 53 V 0.171653 1.165917 54 V 0.175191 1.480731 55 V 0.180019 1.673945 56 V 0.197234 1.280007 57 V 0.202998 1.210208 58 V 0.212509 2.247463 59 V 0.242898 1.377320 60 V 0.243185 1.426403 61 V 0.247892 1.298373 62 V 0.305768 1.659867 63 V 0.317430 1.461579 64 V 0.328670 1.784375 65 V 0.375845 2.420561 66 V 0.435524 1.974861 67 V 0.470779 1.836070 68 V 0.482678 1.849512 69 V 0.487317 1.723781 70 V 0.505736 1.943568 71 V 0.530408 2.089270 72 V 0.534095 2.108600 73 V 0.546821 2.682748 74 V 0.570173 2.010597 75 V 0.573647 2.105115 76 V 0.582503 1.892909 77 V 0.582921 2.333230 78 V 0.605967 2.037511 79 V 0.626449 1.941508 80 V 0.646684 2.544752 81 V 0.651715 2.585744 82 V 0.680284 2.396477 83 V 0.691770 2.207457 84 V 0.725478 2.419984 85 V 0.738150 2.502933 86 V 0.747112 2.102215 87 V 0.763059 2.595420 88 V 0.804860 2.689972 89 V 0.813033 2.493389 90 V 0.824736 2.636193 91 V 0.835675 2.550316 92 V 0.847815 2.543807 93 V 0.849114 2.717501 94 V 0.859111 2.467543 95 V 0.866605 2.758932 96 V 0.882296 2.477121 97 V 0.888054 2.763390 98 V 0.891083 2.716570 99 V 0.897250 2.421029 100 V 0.904016 2.640441 101 V 0.919501 2.645888 102 V 0.950550 2.581709 103 V 0.962275 2.723178 104 V 0.973369 2.502685 105 V 0.985603 2.701656 106 V 1.011361 2.626976 107 V 1.053440 2.444087 108 V 1.076115 2.863431 109 V 1.120441 2.670298 110 V 1.129671 2.448797 111 V 1.140317 2.491335 112 V 1.148107 2.912323 113 V 1.199619 2.731695 114 V 1.202988 2.409983 115 V 1.251518 2.443003 116 V 1.289982 2.614626 117 V 1.314333 3.088276 118 V 1.329330 2.513781 119 V 1.399920 2.550918 120 V 1.415031 2.593796 121 V 1.441403 2.613814 122 V 1.462979 2.614756 123 V 1.486732 2.665671 124 V 1.533142 2.751287 125 V 1.563859 2.815578 126 V 1.584150 2.784677 127 V 1.629006 2.826459 128 V 1.644022 2.794667 129 V 1.679860 2.875106 130 V 1.732423 2.883874 131 V 1.746842 2.873344 132 V 1.759803 3.108719 133 V 1.792158 3.008146 134 V 1.857994 3.081147 135 V 1.870895 3.167637 136 V 1.893816 3.375202 137 V 1.898637 3.266033 138 V 1.944175 3.272836 139 V 1.961286 3.454014 140 V 1.963130 3.439893 141 V 1.988868 3.731256 142 V 2.013150 3.677605 143 V 2.015461 3.676404 144 V 2.023242 3.500480 145 V 2.059251 3.569063 146 V 2.077818 3.498377 147 V 2.098826 3.469775 148 V 2.113568 3.535467 149 V 2.181236 3.674423 150 V 2.183735 3.631586 151 V 2.237841 3.551379 152 V 2.261893 3.625861 153 V 2.278215 3.580900 154 V 2.279627 3.533978 155 V 2.316285 3.724492 156 V 2.318616 3.591506 157 V 2.372398 3.754120 158 V 2.414592 3.847201 159 V 2.448602 3.809390 160 V 2.459895 3.794920 161 V 2.464064 3.874421 162 V 2.482327 3.840162 163 V 2.510893 4.035292 164 V 2.550414 3.953392 165 V 2.590774 4.382836 166 V 2.633658 4.414822 167 V 2.648748 4.252936 168 V 2.674127 4.230537 169 V 2.691907 4.389541 170 V 2.701508 4.314833 171 V 2.754755 4.306816 172 V 2.767605 4.287625 173 V 2.803467 4.638536 174 V 2.888682 4.501856 175 V 2.896738 4.660074 176 V 2.943394 4.756896 177 V 3.132757 4.935424 178 V 3.137584 4.878539 179 V 4.011890 10.923909 180 V 4.124316 10.774060 181 V 4.127735 10.127350 182 V 4.223123 10.317902 183 V 4.288356 10.231834 184 V 4.360767 10.435638 185 V 4.379918 10.329809 186 V 4.448626 10.394574 187 V 4.509002 10.502704 188 V 4.603263 10.567494 189 V 4.870963 11.529704 Total kinetic energy from orbitals= 4.958692735629D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 0.002 176.000 -16.889 0.001 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9368 -6.4094 -4.6538 -4.5594 -0.0005 -0.0003 Low frequencies --- 0.0000 65.8892 111.1082 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843735 6.7619193 5.4552447 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9368 65.8786 111.1075 Red. masses -- 7.0576 3.4207 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 8 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 11 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 12 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 14 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 16 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 17 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 18 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8502 162.6281 167.6312 Red. masses -- 4.4024 2.6030 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 8 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 9 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 12 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 13 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 16 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 17 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 18 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5632 264.5695 391.1466 Red. masses -- 4.1726 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 8 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 12 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 14 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 15 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 16 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 17 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 18 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5268 549.2879 582.5749 Red. masses -- 3.2829 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 7 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 8 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 12 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 16 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 17 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 18 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3795 700.9966 744.6291 Red. masses -- 5.4916 1.1696 6.5801 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4054 19.8462 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 6 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 8 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 9 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 13 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 17 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 18 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.2011 817.5874 818.3787 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4364 0.9468 26.6211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 6 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 8 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 12 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 16 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 17 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 18 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5960 849.3867 866.8337 Red. masses -- 1.9911 1.6199 3.8475 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7947 11.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 8 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 16 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 17 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 18 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8650 961.4584 961.7359 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1785 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 8 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 -0.01 -0.01 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 11 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 12 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 14 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 15 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 16 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 17 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 0.53 -0.12 -0.32 18 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1218 1008.1364 1016.8828 Red. masses -- 3.5431 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5473 IR Inten -- 62.0184 6.3568 2.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 6 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 7 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 8 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 13 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 14 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 16 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 17 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 18 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9447 1051.8561 1072.3450 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6115 5.3952 82.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 7 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 8 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 9 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 13 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 16 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 17 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 18 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2076 1111.3716 1163.9663 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4136 4.7903 9.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 5 6 0.13 0.00 0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 6 1 0.60 -0.07 -0.07 0.05 0.08 0.02 0.07 0.13 0.07 7 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 8 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 0.07 -0.13 0.07 9 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 10 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 12 1 0.03 0.03 0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 13 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 14 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 1 -0.03 0.03 -0.01 0.11 0.18 0.08 0.02 0.04 0.02 16 1 0.01 -0.03 0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 17 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 18 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 19 8 -0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6593 1191.3288 1198.8531 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9798 0.9723 1.6749 IR Inten -- 65.2843 0.0072 235.6871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 6 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 8 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 9 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 10 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 13 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 16 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 17 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 18 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5656 1233.9237 1290.5929 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8113 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 7 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 8 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 13 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 14 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 17 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 18 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0102 1324.0171 1370.2911 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8580 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 12 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 13 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 16 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 17 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 18 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6433 1461.2550 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7881 5.4395 58.7501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 6 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 7 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 8 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 16 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 17 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 18 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5668 1518.1602 1539.0055 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7015 0.8048 9.8828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 12 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 16 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 17 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 18 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9771 1573.4760 1613.1470 Red. masses -- 2.6974 1.2339 3.8025 Frc consts -- 3.9123 1.7998 5.8300 IR Inten -- 18.6311 1.2086 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 6 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 11 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 14 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 15 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 17 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 18 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7169 3016.5015 3032.3288 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7046 36.2143 76.5033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 14 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 15 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 16 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 17 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4195 3058.2847 3111.4453 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7243 54.7745 40.9715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 13 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 16 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3527 3163.3304 3182.8038 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0049 2.4064 29.6864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.09 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 18 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3198.6360 3240.2276 3259.6100 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2844 0.3586 8.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 9 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.01 23 1 0.00 0.00 -0.01 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 923.887611806.404461945.91044 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.86 189.70 233.99 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.49 1008.58 1071.35 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.66 1513.38 1542.86 1554.18 1599.01 1674.69 1708.77 1714.05 1724.88 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.96 4268.44 4340.07 4362.84 4364.41 4400.18 4476.67 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133075D-72 -72.875903 -167.802967 Total V=0 0.126409D+17 16.101777 37.075711 Vib (Bot) 0.279829D-86 -86.553107 -199.295893 Vib (Bot) 1 0.313235D+01 0.495870 1.141783 Vib (Bot) 2 0.184293D+01 0.265509 0.611357 Vib (Bot) 3 0.154547D+01 0.189060 0.435326 Vib (Bot) 4 0.124210D+01 0.094158 0.216807 Vib (Bot) 5 0.120312D+01 0.080310 0.184920 Vib (Bot) 6 0.845949D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779555 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191171 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343649 Vib (Bot) 12 0.250631D+00 -0.600964 -1.383772 Vib (V=0) 0.265811D+03 2.424572 5.582784 Vib (V=0) 1 0.367200D+01 0.564903 1.300738 Vib (V=0) 2 0.240955D+01 0.381936 0.879441 Vib (V=0) 3 0.212434D+01 0.327223 0.753459 Vib (V=0) 4 0.183896D+01 0.264573 0.609202 Vib (V=0) 5 0.180288D+01 0.255967 0.589387 Vib (V=0) 6 0.148266D+01 0.171043 0.393841 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645097D+06 5.809625 13.377156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001398 -0.000001161 0.000001802 2 6 0.000000115 0.000000839 -0.000002863 3 6 -0.000000291 -0.000000889 0.000000793 4 6 0.000000378 0.000001263 -0.000001571 5 6 0.000004309 0.000001725 0.000004404 6 1 0.000003438 -0.000000785 -0.000000059 7 6 0.000002262 0.000000154 0.000002490 8 1 -0.000000271 -0.000000256 0.000001551 9 1 0.000000392 0.000000114 -0.000001005 10 1 -0.000000692 0.000000301 -0.000000026 11 6 -0.000000083 0.000002981 -0.000001285 12 1 0.000001312 0.000000300 -0.000000826 13 1 0.000000190 0.000000444 -0.000001956 14 6 -0.000000488 -0.000002329 -0.000000999 15 1 0.000000495 -0.000000071 -0.000001308 16 1 -0.000000029 -0.000000601 -0.000001157 17 1 -0.000002077 -0.000000414 -0.000000048 18 1 -0.000001406 -0.000000330 0.000000197 19 8 -0.000005026 0.000005589 -0.000001004 20 8 0.000002129 -0.000000513 0.000002305 21 6 -0.000001361 -0.000006605 -0.000002731 22 1 0.000000305 0.000000567 0.000002375 23 1 -0.000002201 -0.000000324 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006605 RMS 0.000001928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005091 RMS 0.000000897 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R4 D61 D63 D74 1 -0.54416 -0.54416 -0.15998 0.15998 -0.14212 D66 D3 D33 D20 D46 1 0.14212 0.12527 -0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34825 0.00000 0.00000 0.00008 0.00008 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34837 0.00000 0.00000 -0.00005 -0.00005 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63214 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 4.42174 0.00000 0.00000 0.00025 0.00025 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 4.42224 0.00000 0.00000 -0.00025 -0.00025 4.42199 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R25 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A7 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A8 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A20 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A21 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A22 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A25 1.81542 0.00000 0.00000 -0.00001 -0.00001 1.81541 A26 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A28 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A29 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A30 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A32 1.81538 0.00000 0.00000 0.00003 0.00003 1.81541 A33 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A34 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77307 0.00000 0.00000 0.00005 0.00005 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A42 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A45 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77317 0.00000 0.00000 -0.00005 -0.00005 1.77312 A47 1.84724 0.00000 0.00000 -0.00002 -0.00002 1.84721 A48 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A49 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A50 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A51 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A54 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73968 0.00000 0.00000 0.00002 0.00002 1.73970 D5 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D6 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D9 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D12 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D13 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D14 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D15 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D17 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D18 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D19 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D20 -0.55041 0.00000 0.00000 -0.00007 -0.00007 -0.55048 D21 -2.72535 0.00000 0.00000 -0.00008 -0.00008 -2.72543 D22 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D23 1.21350 0.00000 0.00000 -0.00007 -0.00007 1.21342 D24 -0.96144 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D25 -2.96111 0.00000 0.00000 -0.00009 -0.00009 -2.96120 D26 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D27 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D28 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D29 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D30 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D31 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03986 0.00000 0.00000 0.00001 0.00001 3.03987 D37 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D38 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D43 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D44 2.72550 0.00000 0.00000 -0.00007 -0.00007 2.72543 D45 -1.55801 0.00000 0.00000 -0.00008 -0.00008 -1.55809 D46 0.55054 0.00000 0.00000 -0.00007 -0.00007 0.55048 D47 0.96161 0.00000 0.00000 -0.00008 -0.00008 0.96153 D48 2.96128 0.00000 0.00000 -0.00008 -0.00008 2.96120 D49 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D50 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D51 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D52 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00534 D53 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D54 1.28036 0.00000 0.00000 0.00005 0.00005 1.28041 D55 -2.44536 0.00000 0.00000 0.00003 0.00003 -2.44533 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 1.77288 0.00000 0.00000 -0.00003 -0.00003 1.77285 D58 -1.91792 0.00000 0.00000 -0.00002 -0.00002 -1.91794 D59 -1.77284 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D60 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D61 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 D62 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D63 -2.59236 0.00000 0.00000 -0.00003 -0.00003 -2.59239 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 2.16060 0.00000 0.00000 0.00005 0.00005 2.16065 D66 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D67 0.18710 0.00000 0.00000 0.00006 0.00006 0.18717 D68 0.34158 0.00000 0.00000 -0.00009 -0.00009 0.34149 D69 0.64753 0.00000 0.00000 0.00005 0.00005 0.64757 D70 -1.28047 0.00000 0.00000 0.00006 0.00006 -1.28041 D71 2.44529 0.00000 0.00000 0.00004 0.00004 2.44533 D72 -2.16060 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D73 -0.18713 0.00000 0.00000 -0.00004 -0.00004 -0.18717 D74 2.47177 0.00000 0.00000 -0.00002 -0.00002 2.47174 D75 -0.34141 0.00000 0.00000 -0.00009 -0.00009 -0.34149 D76 -0.61987 0.00000 0.00000 0.00007 0.00007 -0.61980 D77 -2.64962 0.00000 0.00000 0.00006 0.00006 -2.64956 D78 1.57364 0.00000 0.00000 0.00007 0.00007 1.57371 D79 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D80 2.16722 0.00000 0.00000 0.00010 0.00010 2.16732 D81 -2.09742 0.00000 0.00000 0.00010 0.00010 -2.09732 D82 -2.16741 0.00000 0.00000 0.00009 0.00009 -2.16732 D83 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D84 2.01844 0.00000 0.00000 0.00011 0.00011 2.01855 D85 2.09722 0.00000 0.00000 0.00010 0.00010 2.09732 D86 -2.01866 0.00000 0.00000 0.00011 0.00011 -2.01855 D87 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D88 0.61972 0.00000 0.00000 0.00008 0.00008 0.61980 D89 -1.57377 0.00000 0.00000 0.00006 0.00006 -1.57371 D90 2.64949 0.00000 0.00000 0.00007 0.00007 2.64956 D91 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D92 1.78333 0.00000 0.00000 -0.00008 -0.00008 1.78325 D93 -2.37596 0.00000 0.00000 -0.00008 -0.00008 -2.37603 D94 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D95 -1.78332 0.00000 0.00000 0.00008 0.00008 -1.78325 D96 2.37597 0.00000 0.00000 0.00006 0.00006 2.37603 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-7.666660D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,15) 2.3399 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R17 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3401 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.317 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0005 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6697 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4791 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1898 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3158 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6685 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4816 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1913 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9487 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.1311 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5809 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0511 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2631 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2481 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.951 -DE/DX = 0.0 ! ! A25 A(5,6,15) 104.0159 -DE/DX = 0.0 ! ! A26 A(3,7,5) 107.0497 -DE/DX = 0.0 ! ! A27 A(3,7,8) 88.5842 -DE/DX = 0.0 ! ! A28 A(3,7,20) 102.2626 -DE/DX = 0.0 ! ! A29 A(5,7,8) 127.2474 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.951 -DE/DX = 0.0 ! ! A31 A(8,7,20) 116.4616 -DE/DX = 0.0 ! ! A32 A(7,8,12) 104.0134 -DE/DX = 0.0 ! ! A33 A(3,11,12) 110.1652 -DE/DX = 0.0 ! ! A34 A(3,11,13) 108.0577 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3239 -DE/DX = 0.0 ! ! A37 A(12,11,14) 110.9629 -DE/DX = 0.0 ! ! A38 A(13,11,14) 109.1841 -DE/DX = 0.0 ! ! A39 A(8,12,11) 101.5895 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.1643 -DE/DX = 0.0 ! ! A42 A(2,14,16) 108.0587 -DE/DX = 0.0 ! ! A43 A(11,14,15) 110.9628 -DE/DX = 0.0 ! ! A44 A(11,14,16) 109.1844 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3236 -DE/DX = 0.0 ! ! A46 A(6,15,14) 101.5952 -DE/DX = 0.0 ! ! A47 A(5,19,21) 105.8388 -DE/DX = 0.0 ! ! A48 A(7,20,21) 105.8385 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.292 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8908 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8898 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5615 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.583 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0251 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2856 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 99.6761 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -5.4546 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -161.0132 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) 165.7549 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.7555 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.171 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.096 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3785 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0395 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2275 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7529 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1567 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5763 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0508 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5362 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.151 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2764 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5282 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0867 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6593 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1956 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5807 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9919 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0238 -DE/DX = 0.0 ! ! D30 D(7,3,4,18) -99.6773 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1566 -DE/DX = 0.0 ! ! D32 D(9,3,4,18) 5.4555 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2877 -DE/DX = 0.0 ! ! D34 D(11,3,4,18) 161.0111 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0957 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1711 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3781 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2273 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0396 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7535 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5755 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1577 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0493 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1596 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2676 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5439 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0959 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6688 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5198 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5751 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9977 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1908 -DE/DX = 0.0 ! ! D53 D(2,5,6,15) -37.1059 -DE/DX = 0.0 ! ! D54 D(7,5,6,15) 73.3594 -DE/DX = 0.0 ! ! D55 D(19,5,6,15) -140.1088 -DE/DX = 0.0 ! ! D56 D(2,5,7,3) -0.0001 -DE/DX = 0.0 ! ! D57 D(2,5,7,8) 101.5788 -DE/DX = 0.0 ! ! D58 D(2,5,7,20) -109.8887 -DE/DX = 0.0 ! ! D59 D(6,5,7,3) -101.5761 -DE/DX = 0.0 ! ! D60 D(6,5,7,8) 0.0028 -DE/DX = 0.0 ! ! D61 D(6,5,7,20) 148.5353 -DE/DX = 0.0 ! ! D62 D(19,5,7,3) 109.8898 -DE/DX = 0.0 ! ! D63 D(19,5,7,8) -148.5313 -DE/DX = 0.0 ! ! D64 D(19,5,7,20) 0.0012 -DE/DX = 0.0 ! ! D65 D(2,5,19,21) 123.7932 -DE/DX = 0.0 ! ! D66 D(6,5,19,21) -141.625 -DE/DX = 0.0 ! ! D67 D(7,5,19,21) 10.7202 -DE/DX = 0.0 ! ! D68 D(5,6,15,14) 19.5712 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 37.1006 -DE/DX = 0.0 ! ! D70 D(5,7,8,12) -73.3654 -DE/DX = 0.0 ! ! D71 D(20,7,8,12) 140.1046 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) -123.793 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -10.7218 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) 141.6217 -DE/DX = 0.0 ! ! D75 D(7,8,12,11) -19.5612 -DE/DX = 0.0 ! ! D76 D(3,11,12,8) -35.5157 -DE/DX = 0.0 ! ! D77 D(13,11,12,8) -151.8123 -DE/DX = 0.0 ! ! D78 D(14,11,12,8) 90.1632 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) -0.0049 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1724 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1733 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.1835 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) -0.0062 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6481 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.1619 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6608 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) -0.0065 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5075 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1706 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8047 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.266 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.177 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1323 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2667 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.177 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) 136.1332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|LEM215|30- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.813569,0.705663,1.466777|C,- 1.102784,1.366384,0.287007|C,-1.10286,-1.366398,0.286916|C,-0.813604,- 0.705772,1.466731|C,0.755776,0.691728,-0.889921|H,0.450556,1.346308,-1 .694781|C,0.755771,-0.691671,-0.889991|H,0.450583,-1.346157,-1.69494|H ,-0.964049,-2.445346,0.238287|H,-0.963905,2.445326,0.238445|C,-2.08279 8,-0.778781,-0.70733|H,-1.882983,-1.171729,-1.713299|H,-3.087842,-1.13 9769,-0.448931|C,-2.082707,0.778886,-0.707327|H,-1.882737,1.171813,-1. 713274|H,-3.087735,1.139996,-0.449041|H,-0.370238,1.245252,2.299868|H, -0.370296,-1.245433,2.299786|O,1.797168,1.144029,-0.083074|O,1.797138, 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Job cpu time: 0 days 0 hours 43 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 18:14:04 2018.