Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8564. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 2\28.10.2016\Endo\TS AT THE B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity gfpri nt integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=-5,116=1,140=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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- TS at B3LYP for endo -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.38585 0. -0.65862 H -2.33058 0. -1.74858 H -3.45104 0. -0.37383 C -1.70618 -1.1544 0.04286 H -1.87287 -2.19578 -0.21065 C -1.37665 -0.69963 1.33144 H -1.04907 -1.32927 2.15133 C -1.70618 1.1544 0.04286 H -1.87288 2.19578 -0.21064 C -1.37665 0.69963 1.33144 H -1.04908 1.32927 2.15134 C 1.11189 -1.46087 -0.25658 C 0.13882 -0.70504 -1.07707 C 0.13882 0.70504 -1.07707 C 1.1119 1.46087 -0.25658 C 1.9101 0.67247 0.72166 C 1.9101 -0.67248 0.72166 H -0.22073 -1.24627 -1.94747 H -0.22071 1.24627 -1.94747 H 2.53169 1.25316 1.39897 H 2.53168 -1.25317 1.39897 O 1.27394 2.67246 -0.36612 O 1.27393 -2.67247 -0.36612 Add virtual bond connecting atoms C13 and C4 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2046 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3993 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2046 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2273 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2273 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3449 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8709 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.138 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.138 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3244 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.3244 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5309 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.7413 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4775 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1344 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1176 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.8633 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 101.7447 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1738 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8766 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4945 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7412 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4774 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.1342 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1176 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 101.8638 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 101.7447 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8766 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4944 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1739 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5078 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.7773 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7135 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 99.4673 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 101.761 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 91.6327 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.7027 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.0366 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 119.8868 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.7609 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 99.4675 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 91.6331 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.7026 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.8867 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.0367 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5079 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.7772 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.7136 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9823 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.6615 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.2792 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9823 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6616 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2791 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -50.948 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.7657 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 52.7708 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.5595 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.7268 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.2783 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -176.3969 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 29.3168 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -72.6781 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 50.9483 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.7657 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -52.7709 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -70.5592 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.7267 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -174.2785 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 176.3971 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -29.3169 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 72.6779 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 167.8773 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.5264 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.7132 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -173.6905 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -99.5203 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 73.076 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 163.3338 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 39.0388 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -81.9663 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -72.3017 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 163.4034 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 42.3983 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 56.6795 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 171.3794 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.5667 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.5666 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.5266 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -167.8772 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 173.6903 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.7136 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -73.0755 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 99.5206 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -39.0388 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -163.3336 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 81.9664 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -163.4033 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 72.3019 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -42.3981 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 67.6154 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -56.6794 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -171.3795 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -99.7492 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 10.0884 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 164.1659 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 80.6709 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -169.4914 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -15.4139 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -10.2281 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 172.8955 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 169.3611 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -7.5153 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 108.6047 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -98.8142 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -108.6047 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 152.5811 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 98.8139 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -152.5815 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) -0.0004 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 99.7491 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -80.6711 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -10.0885 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 169.4914 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -164.1656 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 15.4143 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 10.2281 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -172.8955 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -169.361 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 7.5154 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 176.6696 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -176.6696 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091366 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220761 2.133255 0.000000 5 H 2.298972 2.719596 2.708998 1.084680 0.000000 6 C 2.338435 3.299394 2.774978 1.405646 2.205161 7 H 3.383747 4.314924 3.729992 2.215407 2.647342 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391563 10 C 2.338436 3.299395 2.774978 2.281763 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322452 12 C 3.811818 4.026270 4.792516 2.850462 3.074252 13 C 2.654449 2.654418 3.725407 2.204581 2.649506 14 C 2.654451 2.654419 3.725410 2.848819 3.634879 15 C 3.811822 4.026272 4.792522 3.856274 4.720385 16 C 4.562072 4.953549 5.513081 4.108002 4.838069 17 C 4.562071 4.953548 5.513079 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578315 19 H 2.811073 2.458511 3.803224 3.454163 4.194510 20 H 5.475965 5.926139 6.364449 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541104 4.695296 5.428398 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 C 2.281763 3.323563 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212684 1.405647 2.205162 0.000000 11 H 2.212684 2.658546 2.215407 2.647343 1.084428 12 C 3.048629 3.238075 3.856278 4.720395 3.658202 13 C 2.845624 3.496187 2.848823 3.634888 3.173431 14 C 3.173428 3.996511 2.204589 2.649522 2.845631 15 C 3.658198 4.272321 2.850472 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454164 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369559 4.478490 4.450655 4.783264 3.947922 21 H 3.947915 3.659735 5.059145 5.821197 4.369564 22 O 4.612843 5.267623 3.369409 3.186517 3.714759 23 O 3.714749 3.679411 4.867571 5.798833 4.612844 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996515 1.480325 0.000000 14 C 3.496195 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478955 18 H 4.911193 2.163569 1.086186 2.166677 3.458844 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486692 2.190838 21 H 4.478499 2.190840 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227282 23 O 5.267626 1.227281 2.380062 3.633384 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917424 3.463215 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133827 1.087349 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482317 2.601669 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344930 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385845 -0.000003 -0.658617 2 1 0 2.330580 -0.000004 -1.748583 3 1 0 3.451035 -0.000001 -0.373832 4 6 0 1.706181 1.154395 0.042860 5 1 0 1.872873 2.195778 -0.210646 6 6 0 1.376649 0.699626 1.331439 7 1 0 1.049073 1.329272 2.151332 8 6 0 1.706184 -1.154402 0.042863 9 1 0 1.872883 -2.195785 -0.210639 10 6 0 1.376653 -0.699630 1.331442 11 1 0 1.049080 -1.329274 2.151337 12 6 0 -1.111893 1.460871 -0.256580 13 6 0 -0.138816 0.705039 -1.077069 14 6 0 -0.138819 -0.705041 -1.077070 15 6 0 -1.111901 -1.460867 -0.256580 16 6 0 -1.910099 -0.672471 0.721655 17 6 0 -1.910096 0.672478 0.721655 18 1 0 0.220725 1.246272 -1.947469 19 1 0 0.220714 -1.246273 -1.947473 20 1 0 -2.531688 -1.253163 1.398967 21 1 0 -2.531683 1.253172 1.398967 22 8 0 -1.273940 -2.672463 -0.366122 23 8 0 -1.273926 2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889837 0.6659479 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.508593809838 -0.000005727366 -1.244605859165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.508593809838 -0.000005727366 -1.244605859165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.508593809838 -0.000005727366 -1.244605859165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.508593809838 -0.000005727366 -1.244605859165 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.404158095104 -0.000007613841 -3.304343093322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.404158095104 -0.000007613841 -3.304343093322 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 6.521511189327 -0.000002010574 -0.706440202411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 6.521511189327 -0.000002010574 -0.706440202411 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 3.224215055365 2.181490380967 0.080993559353 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 10 SP 3 bf 21 - 24 3.224215055365 2.181490380967 0.080993559353 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 11 SP 1 bf 25 - 28 3.224215055365 2.181490380967 0.080993559353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 3.224215055365 2.181490380967 0.080993559353 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.539217345168 4.149419040604 -0.398063353690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.539217345168 4.149419040604 -0.398063353690 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.601489796591 1.322101536626 2.516054969941 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.601489796591 1.322101536626 2.516054969941 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.601489796591 1.322101536626 2.516054969941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.601489796591 1.322101536626 2.516054969941 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 1.982460905924 2.511960056563 4.065428198211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 1.982460905924 2.511960056563 4.065428198211 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 3.224220588727 -2.181503645461 0.080999228531 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 C8 Shell 22 SP 3 bf 55 - 58 3.224220588727 -2.181503645461 0.080999228531 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 C8 Shell 23 SP 1 bf 59 - 62 3.224220588727 -2.181503645461 0.080999228531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 3.224220588727 -2.181503645461 0.080999228531 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.539235984092 -4.149432324710 -0.398050125607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.539235984092 -4.149432324710 -0.398050125607 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 2.601497273183 -1.322109093172 2.516060639119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 2.601497273183 -1.322109093172 2.516060639119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 2.601497273183 -1.322109093172 2.516060639119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 2.601497273183 -1.322109093172 2.516060639119 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 1.982473977616 -2.511963795116 4.065437646841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 1.982473977616 -2.511963795116 4.065437646841 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.101173008812 2.760646253045 -0.484866033878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.101173008812 2.760646253045 -0.484866033878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.101173008812 2.760646253045 -0.484866033878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.101173008812 2.760646253045 -0.484866033878 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.262324017064 1.332330713332 -2.035365538924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.262324017064 1.332330713332 -2.035365538924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.262324017064 1.332330713332 -2.035365538924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.262324017064 1.332330713332 -2.035365538924 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.262329769192 -1.332334312128 -2.035367428650 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 -0.262329769192 -1.332334312128 -2.035367428650 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 -0.262329769192 -1.332334312128 -2.035367428650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.262329769192 -1.332334312128 -2.035367428650 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -2.101188298494 -2.760638399000 -0.484866033878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -2.101188298494 -2.760638399000 -0.484866033878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -2.101188298494 -2.760638399000 -0.484866033878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -2.101188298494 -2.760638399000 -0.484866033878 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -3.609563871933 -1.270785827783 1.363730209725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -3.609563871933 -1.270785827783 1.363730209725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -3.609563871933 -1.270785827783 1.363730209725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -3.609563871933 -1.270785827783 1.363730209725 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 -3.609558123637 1.270799444916 1.363730209725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 -3.609558123637 1.270799444916 1.363730209725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 -3.609558123637 1.270799444916 1.363730209725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 -3.609558123637 1.270799444916 1.363730209725 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.417110038318 2.355112836261 -3.680183164987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.417110038318 2.355112836261 -3.680183164987 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.417089104705 -2.355114587631 -3.680190723892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.417089104705 -2.355114587631 -3.680190723892 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.784196883307 -2.368134638775 2.643664396242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -4.784196883307 -2.368134638775 2.643664396242 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.784187287239 2.368152108491 2.643664396242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.784187287239 2.368152108491 2.643664396242 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -2.407397702614 -5.050223013167 -0.691870413927 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 O22 Shell 66 SP 3 bf 187 - 190 -2.407397702614 -5.050223013167 -0.691870413927 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 O22 Shell 67 SP 1 bf 191 - 194 -2.407397702614 -5.050223013167 -0.691870413927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -2.407397702614 -5.050223013167 -0.691870413927 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 -2.407370932028 5.050230886276 -0.691868524201 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 O23 Shell 70 SP 3 bf 202 - 205 -2.407370932028 5.050230886276 -0.691868524201 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 O23 Shell 71 SP 1 bf 206 - 209 -2.407370932028 5.050230886276 -0.691868524201 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 -2.407370932028 5.050230886276 -0.691868524201 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2866757612 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.529147515 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.38D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.05D-02 4.01D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 4.33D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 9.03D-07 9.28D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 1.08D-09 3.22D-06. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 9.84D-13 8.73D-08. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 8.41D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 400 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) (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) (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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29516 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62900 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36827 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 2 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 3 2PX 0.00000 0.00001 0.00000 -0.00006 0.00000 4 2PY -0.00003 0.00000 0.00008 0.00000 -0.00029 5 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 6 3S -0.00004 -0.00045 0.00002 0.00162 0.00002 7 3PX 0.00002 0.00024 0.00000 -0.00043 0.00000 8 3PY 0.00002 0.00000 0.00020 0.00000 -0.00296 9 3PZ -0.00001 -0.00012 0.00001 0.00090 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 11 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 12 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00007 14 4XZ 0.00000 0.00001 0.00000 -0.00003 0.00000 15 4YZ 0.00000 0.00000 0.00005 0.00000 0.00012 16 2 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 17 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 18 3 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 19 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 20 4 C 1S -0.00003 -0.00002 -0.00005 0.00001 -0.70090 21 2S -0.00017 -0.00010 0.00009 0.00011 -0.03634 22 2PX 0.00000 0.00003 0.00015 0.00007 0.00022 23 2PY 0.00000 0.00002 -0.00001 -0.00008 0.00053 24 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00017 25 3S 0.00108 0.00060 -0.00182 -0.00125 0.01953 26 3PX -0.00031 -0.00013 0.00013 -0.00025 -0.00184 27 3PY -0.00036 -0.00030 0.00118 0.00126 -0.00607 28 3PZ 0.00029 0.00007 -0.00074 -0.00040 0.00147 29 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00608 30 4YY -0.00004 -0.00004 -0.00007 -0.00004 0.00605 31 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00597 32 4XY 0.00002 0.00000 -0.00003 0.00002 0.00007 33 4XZ 0.00000 -0.00001 0.00001 0.00003 0.00005 34 4YZ -0.00001 0.00000 -0.00001 -0.00002 0.00008 35 5 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 36 2S 0.00006 0.00006 -0.00043 -0.00051 0.00005 37 6 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00956 38 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 39 2PX 0.00002 0.00001 0.00011 0.00009 0.00010 40 2PY 0.00000 -0.00003 -0.00005 -0.00001 0.00009 41 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 42 3S -0.00109 -0.00015 0.00417 0.00114 -0.00978 43 3PX -0.00010 -0.00004 -0.00013 -0.00003 -0.00114 44 3PY 0.00023 0.00004 -0.00102 0.00007 0.00139 45 3PZ 0.00046 0.00011 -0.00174 -0.00055 0.00465 46 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 47 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 48 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 49 4XY 0.00000 0.00000 0.00003 -0.00003 0.00006 50 4XZ -0.00001 0.00000 -0.00002 -0.00002 -0.00010 51 4YZ 0.00000 -0.00001 0.00002 0.00000 -0.00006 52 7 H 1S -0.00002 -0.00001 -0.00004 -0.00005 -0.00002 53 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 54 8 C 1S 0.00003 -0.00003 0.00005 0.00000 0.70379 55 2S 0.00015 -0.00013 -0.00009 0.00011 0.03648 56 2PX 0.00000 0.00003 -0.00015 0.00008 -0.00022 57 2PY 0.00000 -0.00002 -0.00001 0.00008 0.00053 58 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 59 3S -0.00096 0.00078 0.00180 -0.00130 -0.01959 60 3PX 0.00028 -0.00018 -0.00013 -0.00025 0.00184 61 3PY -0.00030 0.00036 0.00116 -0.00128 -0.00608 62 3PZ -0.00028 0.00012 0.00073 -0.00042 -0.00147 63 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00610 64 4YY 0.00003 -0.00005 0.00007 -0.00004 -0.00608 65 4ZZ 0.00004 -0.00005 0.00007 -0.00003 -0.00600 66 4XY 0.00002 0.00000 -0.00003 -0.00002 0.00007 67 4XZ -0.00001 -0.00001 -0.00001 0.00003 -0.00005 68 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00008 69 9 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 70 2S -0.00005 0.00007 0.00042 -0.00052 -0.00004 71 10 C 1S -0.00001 0.00000 0.00018 -0.00009 0.00960 72 2S -0.00007 0.00002 0.00044 -0.00018 0.00015 73 2PX -0.00001 0.00002 -0.00011 0.00009 -0.00010 74 2PY 0.00000 0.00003 -0.00005 0.00001 0.00009 75 2PZ -0.00001 0.00003 -0.00008 0.00001 0.00007 76 3S 0.00105 -0.00034 -0.00414 0.00123 0.00979 77 3PX 0.00009 -0.00006 0.00013 -0.00004 0.00114 78 3PY 0.00022 -0.00008 -0.00102 -0.00005 0.00139 79 3PZ -0.00043 0.00019 0.00173 -0.00059 -0.00466 80 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 81 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 82 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00033 83 4XY 0.00000 0.00000 0.00003 0.00003 0.00006 84 4XZ 0.00000 0.00000 0.00002 -0.00002 0.00010 85 4YZ 0.00000 0.00001 0.00002 0.00000 -0.00006 86 11 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 87 2S 0.00005 -0.00003 -0.00030 0.00004 0.00087 88 12 C 1S -0.00007 -0.00001 0.71006 0.69424 -0.00002 89 2S 0.00008 0.00025 0.03570 0.03434 0.00001 90 2PX 0.00002 0.00001 0.00001 0.00000 0.00022 91 2PY 0.00005 0.00001 0.00031 0.00042 -0.00006 92 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 93 3S -0.00085 -0.00174 -0.01289 -0.00819 -0.00035 94 3PX 0.00074 0.00055 -0.00146 -0.00099 0.00032 95 3PY -0.00586 -0.00323 0.01004 0.00484 -0.00220 96 3PZ 0.00054 0.00010 -0.00113 -0.00037 0.00033 97 4XX -0.00009 -0.00004 -0.00646 -0.00648 0.00015 98 4YY -0.00079 -0.00056 -0.00561 -0.00576 0.00004 99 4ZZ -0.00011 -0.00004 -0.00643 -0.00647 0.00004 100 4XY 0.00010 0.00008 -0.00014 -0.00013 -0.00003 101 4XZ -0.00006 0.00000 0.00002 -0.00009 0.00000 102 4YZ 0.00006 0.00005 -0.00008 -0.00009 -0.00004 103 13 C 1S 0.00004 0.00004 0.00145 0.00145 0.00027 104 2S 0.00026 0.00018 -0.00041 -0.00026 0.00120 105 2PX 0.00007 0.00000 0.00000 0.00016 0.00001 106 2PY 0.00003 -0.00009 -0.00011 0.00011 0.00011 107 2PZ 0.00003 0.00004 -0.00006 -0.00010 0.00007 108 3S -0.00402 -0.00061 0.01102 0.00327 -0.00865 109 3PX 0.00073 0.00043 -0.00295 -0.00149 -0.00176 110 3PY 0.00179 0.00030 -0.00306 -0.00025 0.00245 111 3PZ -0.00163 -0.00065 0.00372 0.00151 -0.00229 112 4XX 0.00002 0.00003 -0.00022 -0.00021 0.00006 113 4YY -0.00003 0.00003 -0.00021 -0.00020 0.00028 114 4ZZ 0.00005 0.00006 -0.00020 -0.00022 0.00020 115 4XY 0.00002 -0.00002 0.00016 0.00013 0.00001 116 4XZ 0.00003 0.00004 0.00003 0.00001 -0.00015 117 4YZ 0.00000 -0.00002 -0.00010 -0.00007 0.00005 118 14 C 1S -0.00004 0.00004 -0.00142 0.00148 -0.00027 119 2S -0.00023 0.00022 0.00040 -0.00027 -0.00121 120 2PX -0.00007 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105 2PX 0.62189 106 2PY 0.75043 107 2PZ 0.67904 108 3S 0.61000 109 3PX 0.34937 110 3PY 0.19043 111 3PZ 0.32533 112 4XX -0.01394 113 4YY 0.00199 114 4ZZ -0.00315 115 4XY 0.00813 116 4XZ 0.00515 117 4YZ 0.01023 118 14 C 1S 1.99265 119 2S 0.69839 120 2PX 0.62189 121 2PY 0.75043 122 2PZ 0.67904 123 3S 0.61000 124 3PX 0.34937 125 3PY 0.19043 126 3PZ 0.32533 127 4XX -0.01394 128 4YY 0.00199 129 4ZZ -0.00315 130 4XY 0.00813 131 4XZ 0.00515 132 4YZ 0.01023 133 15 C 1S 1.99236 134 2S 0.72875 135 2PX 0.61526 136 2PY 0.73578 137 2PZ 0.62335 138 3S 0.38550 139 3PX 0.18927 140 3PY 0.02557 141 3PZ 0.19158 142 4XX -0.01461 143 4YY 0.01115 144 4ZZ -0.01501 145 4XY 0.02782 146 4XZ 0.00550 147 4YZ 0.02903 148 16 C 1S 1.99200 149 2S 0.71655 150 2PX 0.62442 151 2PY 0.78442 152 2PZ 0.64986 153 3S 0.56622 154 3PX 0.33327 155 3PY 0.17895 156 3PZ 0.31250 157 4XX -0.01214 158 4YY 0.00405 159 4ZZ -0.00796 160 4XY 0.00933 161 4XZ 0.00495 162 4YZ 0.01073 163 17 C 1S 1.99200 164 2S 0.71655 165 2PX 0.62442 166 2PY 0.78442 167 2PZ 0.64986 168 3S 0.56622 169 3PX 0.33327 170 3PY 0.17895 171 3PZ 0.31250 172 4XX -0.01214 173 4YY 0.00405 174 4ZZ -0.00796 175 4XY 0.00933 176 4XZ 0.00495 177 4YZ 0.01073 178 18 H 1S 0.52751 179 2S 0.30777 180 19 H 1S 0.52751 181 2S 0.30777 182 20 H 1S 0.52756 183 2S 0.31305 184 21 H 1S 0.52756 185 2S 0.31305 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44693 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98051 206 3S 1.06347 207 3PX 0.61538 208 3PY 0.44693 209 3PZ 0.62244 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117049 0.368122 0.344235 0.361802 -0.039364 -0.067753 2 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 3 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 4 C 0.361802 -0.034352 -0.026297 5.066764 0.366381 0.518831 5 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 6 C -0.067753 0.005414 -0.002228 0.518831 -0.039634 4.903748 7 H 0.006373 -0.000115 -0.000212 -0.049442 -0.003435 0.370581 8 C 0.361801 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 9 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 10 C -0.067752 0.005414 -0.002228 -0.052842 0.007082 0.529001 11 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 12 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 13 C -0.026552 -0.002932 0.003419 0.104989 -0.014861 -0.002853 14 C -0.026552 -0.002933 0.003419 -0.030005 0.001992 -0.028236 15 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 16 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000805 17 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 18 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 19 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 23 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 7 8 9 10 11 12 1 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 0.001508 2 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 0.000334 3 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 -0.000029 4 C -0.049442 -0.072732 0.004904 -0.052842 0.006253 -0.003648 5 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 -0.001178 6 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 -0.005183 7 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 0.000956 8 C 0.006253 5.066762 0.366381 0.518831 -0.049442 -0.000585 9 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 -0.000005 10 C -0.046843 0.518831 -0.039634 4.903748 0.370581 -0.001259 11 H -0.003208 -0.049442 -0.003435 0.370581 0.567625 -0.000054 12 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4.384215 13 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 0.353401 14 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 -0.005437 15 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 -0.016945 16 C 0.000129 -0.001226 0.000093 0.004816 0.000540 -0.013093 17 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 0.370909 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000091 0.000000 0.521195 13 14 15 16 17 18 1 C -0.026552 -0.026552 0.001508 0.000121 0.000121 -0.003129 2 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.001509 3 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 0.000053 4 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.008524 5 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002853 -0.028236 -0.001259 0.000805 0.004816 0.000742 7 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 0.000560 9 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000070 10 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 0.000592 11 H -0.000308 -0.000038 0.000956 0.000540 0.000129 0.000005 12 C 0.353401 -0.005437 -0.016945 -0.013093 0.370909 -0.027287 13 C 5.440538 0.298380 -0.005437 -0.001273 -0.112898 0.343348 14 C 0.298380 5.440535 0.353402 -0.112898 -0.001274 -0.033389 15 C -0.005437 0.353402 4.384216 0.370909 -0.013093 0.002153 16 C -0.001273 -0.112898 0.370909 5.250491 0.418629 -0.000511 17 C -0.112898 -0.001274 -0.013093 0.418629 5.250493 0.006578 18 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 0.557402 19 H -0.033389 0.343348 -0.027286 0.006578 -0.000511 -0.006739 20 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.000159 22 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.002396 19 20 21 22 23 1 C -0.003129 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000091 -0.001457 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008524 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000106 0.000056 -0.001457 0.000091 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521195 13 C -0.033389 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007115 -0.000725 -0.072884 0.005149 15 C -0.027286 -0.031799 0.003231 0.521194 -0.000098 16 C 0.006578 0.341332 -0.035023 -0.067772 0.005855 17 C -0.000511 -0.035023 0.341332 0.005855 -0.067772 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002396 19 H 0.557402 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561665 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561665 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104011 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104010 Mulliken charges: 1 1 C -0.295670 2 H 0.159278 3 H 0.180460 4 C -0.146425 5 H 0.164724 6 C -0.093364 7 H 0.151246 8 C -0.146424 9 H 0.164723 10 C -0.093365 11 H 0.151246 12 C 0.468700 13 C -0.225939 14 C -0.225938 15 C 0.468699 16 C -0.167170 17 C -0.167171 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497917 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044067 4 C 0.018299 6 C 0.057882 8 C 0.018299 10 C 0.057881 12 C 0.468700 13 C -0.061215 14 C -0.061214 15 C 0.468699 16 C -0.007781 17 C -0.007782 22 O -0.497917 23 O -0.497917 APT charges: 1 1 C -1.002117 2 H 0.414384 3 H 0.622370 4 C -0.528832 5 H 0.546247 6 C -0.447926 7 H 0.494044 8 C -0.528838 9 H 0.546251 10 C -0.447922 11 H 0.494045 12 C -0.461035 13 C -0.523529 14 C -0.523532 15 C -0.461036 16 C -0.505046 17 C -0.505047 18 H 0.513772 19 H 0.513774 20 H 0.621413 21 H 0.621413 22 O 0.273573 23 O 0.273574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034638 4 C 0.017415 6 C 0.046118 8 C 0.017413 10 C 0.046124 12 C -0.461035 13 C -0.009757 14 C -0.009758 15 C -0.461036 16 C 0.116366 17 C 0.116366 22 O 0.273573 23 O 0.273574 Electronic spatial extent (au): = 1884.5992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= -0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= -0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1678 YYY= -0.0001 ZZZ= -0.9498 XYY= 31.0558 XXY= 0.0001 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9901 YYYY= -1090.7890 ZZZZ= -386.0638 XXXY= -0.0003 XXXZ= -34.4032 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.6172 ZZZY= 0.0000 XXYY= -360.7434 XXZZ= -246.9334 YYZZ= -210.5964 XXYZ= -0.0001 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762866757612D+02 E-N=-2.891328725580D+03 KE= 5.702169984127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132687 29.025300 2 O -19.132685 29.027007 3 O -10.274830 15.888066 4 O -10.274820 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769957 1.577952 19 O -0.728819 1.512708 20 O -0.727858 1.554113 21 O -0.685766 1.855267 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409408 28 O -0.482318 1.660282 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128803 33 O -0.407498 1.353671 34 O -0.406957 1.311343 35 O -0.400060 1.633184 36 O -0.395699 1.353827 37 O -0.393202 1.495937 38 O -0.390813 1.748593 39 O -0.378756 1.566619 40 O -0.372115 1.423883 41 O -0.328524 1.280464 42 O -0.286863 1.379693 43 O -0.258061 1.592618 44 O -0.254001 1.804163 45 O -0.251416 1.980394 46 O -0.241144 2.008770 47 V -0.090796 1.805110 48 V -0.037407 1.483856 49 V -0.021621 1.392539 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044283 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184666 59 V 0.159623 1.496464 60 V 0.173768 1.333279 61 V 0.174876 1.295635 62 V 0.196985 1.530974 63 V 0.198690 1.664809 64 V 0.206719 1.324329 65 V 0.219136 1.582711 66 V 0.252732 1.680445 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935740 70 V 0.335721 1.539320 71 V 0.345348 2.189862 72 V 0.361944 2.304299 73 V 0.379294 1.639520 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547858 2.193093 83 V 0.561385 2.008994 84 V 0.566987 2.075033 85 V 0.584462 2.038063 86 V 0.602193 2.223714 87 V 0.617948 2.577737 88 V 0.624377 2.120977 89 V 0.649024 2.522776 90 V 0.656911 2.583013 91 V 0.664585 3.131465 92 V 0.675697 2.673753 93 V 0.692453 2.480180 94 V 0.724763 2.442883 95 V 0.728627 2.462211 96 V 0.745670 2.505152 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815426 2.547662 102 V 0.821304 2.825080 103 V 0.826042 2.567086 104 V 0.826845 2.690116 105 V 0.839276 2.810819 106 V 0.842469 2.799254 107 V 0.865706 2.481240 108 V 0.873004 2.677262 109 V 0.882906 2.465067 110 V 0.893390 2.565393 111 V 0.915746 2.467204 112 V 0.923460 2.539042 113 V 0.928624 2.452589 114 V 0.949060 2.710453 115 V 0.958531 2.419578 116 V 0.968060 2.616391 117 V 0.992044 2.807887 118 V 1.015221 2.381596 119 V 1.046394 3.018593 120 V 1.057888 2.983839 121 V 1.069807 2.755987 122 V 1.092671 2.428655 123 V 1.124894 3.029814 124 V 1.147136 2.334645 125 V 1.181472 2.455760 126 V 1.209170 2.415009 127 V 1.223885 2.486016 128 V 1.233204 2.544751 129 V 1.274250 2.459924 130 V 1.283298 2.411002 131 V 1.341472 2.768417 132 V 1.357895 2.616542 133 V 1.400695 2.537982 134 V 1.407917 2.628022 135 V 1.417841 2.603383 136 V 1.421226 2.621828 137 V 1.437169 2.689857 138 V 1.453594 2.654188 139 V 1.486327 2.714487 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743115 143 V 1.629005 2.869585 144 V 1.640415 2.861979 145 V 1.652418 2.945706 146 V 1.701768 3.250549 147 V 1.771292 2.839884 148 V 1.775274 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289835 153 V 1.859490 3.252022 154 V 1.890062 3.198341 155 V 1.902548 3.164891 156 V 1.910442 3.312271 157 V 1.919812 3.029875 158 V 1.925173 3.385685 159 V 1.942458 3.435197 160 V 1.983066 3.607422 161 V 1.985866 3.369964 162 V 2.024510 3.655176 163 V 2.042208 3.471546 164 V 2.052205 3.533029 165 V 2.082742 3.426871 166 V 2.098585 3.496932 167 V 2.105075 3.475091 168 V 2.114880 3.611828 169 V 2.136631 3.522538 170 V 2.202006 3.776081 171 V 2.204499 3.613991 172 V 2.217570 3.544398 173 V 2.242028 3.550177 174 V 2.277685 3.603608 175 V 2.282240 3.648776 176 V 2.307532 3.794206 177 V 2.320142 3.783193 178 V 2.344101 3.634114 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471260 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088742 185 V 2.579768 4.024919 186 V 2.597398 3.867443 187 V 2.628700 4.144970 188 V 2.628834 4.574864 189 V 2.634119 4.187869 190 V 2.655789 4.452508 191 V 2.668949 4.212014 192 V 2.680993 4.189325 193 V 2.711678 4.496284 194 V 2.763695 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763390 197 V 2.955407 4.473326 198 V 2.969664 4.701170 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993182 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186586 10.275244 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443015 210 V 4.365537 10.632054 211 V 4.524756 10.466125 212 V 4.544553 10.816241 213 V 4.638158 10.713855 214 V 4.662114 11.232236 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169984127D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.512 0.000 294.695 10.929 0.000 172.800 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 -0.000003324 0.000000203 0.000001861 2 1 0.000001033 0.000000027 -0.000001457 3 1 0.000000657 0.000000034 -0.000000520 4 6 0.000000269 0.000006244 -0.000015386 5 1 -0.000000732 -0.000001251 0.000003911 6 6 0.000006750 0.000005088 -0.000005061 7 1 0.000001173 -0.000000283 0.000000467 8 6 -0.000000169 -0.000006808 -0.000014977 9 1 -0.000000412 0.000001184 0.000003771 10 6 0.000007231 -0.000005135 -0.000006291 11 1 0.000001299 0.000000517 0.000000749 12 6 0.000000457 0.000002329 0.000002922 13 6 -0.000006527 -0.000010922 0.000008838 14 6 -0.000005396 0.000010547 0.000009612 15 6 -0.000000504 -0.000000861 0.000002083 16 6 -0.000002621 0.000003143 0.000002220 17 6 -0.000002800 -0.000003239 0.000002050 18 1 0.000001381 0.000000575 0.000000248 19 1 0.000000820 -0.000000138 0.000000160 20 1 -0.000000306 -0.000000647 0.000000987 21 1 -0.000000345 0.000000532 0.000001003 22 8 0.000001075 -0.000000595 0.000001518 23 8 0.000000989 -0.000000545 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015386 RMS 0.000004451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013470 RMS 0.000003056 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 --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D8 1 -0.57025 -0.57024 0.14771 -0.14771 0.14535 D17 D58 D77 R17 D5 1 -0.14535 -0.11654 0.11654 0.10920 0.10844 RFO step: Lambda0=6.829879908D-09 Lambda=-1.69968852D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R7 4.16605 -0.00001 0.00000 0.00023 0.00023 4.16628 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R12 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R15 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66467 0.00001 0.00000 -0.00003 -0.00003 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R22 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A4 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A5 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A6 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A7 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A8 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A9 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A10 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A11 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A12 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A13 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A16 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A17 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A18 1.55568 0.00001 0.00000 0.00004 0.00004 1.55572 A19 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A20 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A21 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A22 1.90025 0.00000 0.00000 0.00000 0.00000 1.90026 A23 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A24 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A25 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A27 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A28 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A29 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A30 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A31 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A32 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A33 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A34 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A35 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A36 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A37 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A38 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A39 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A40 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A42 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01867 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A47 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D2 2.70117 0.00000 0.00000 -0.00013 -0.00013 2.70105 D3 0.92102 0.00001 0.00000 0.00005 0.00005 0.92108 D4 1.23150 0.00000 0.00000 -0.00003 -0.00003 1.23147 D5 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D6 3.04173 0.00001 0.00000 0.00005 0.00005 3.04178 D7 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D8 0.51167 0.00000 0.00000 -0.00014 -0.00014 0.51153 D9 -1.26847 0.00001 0.00000 0.00004 0.00004 -1.26844 D10 0.88922 0.00000 0.00000 0.00002 0.00002 0.88923 D11 -2.70117 0.00000 0.00000 0.00013 0.00013 -2.70105 D12 -0.92103 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D13 -1.23149 0.00000 0.00000 0.00002 0.00002 -1.23147 D14 1.46131 0.00000 0.00000 0.00014 0.00014 1.46144 D15 -3.04173 -0.00001 0.00000 -0.00004 -0.00004 -3.04178 D16 3.07871 0.00000 0.00000 0.00003 0.00003 3.07874 D17 -0.51168 0.00000 0.00000 0.00015 0.00015 -0.51153 D18 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D19 2.93001 0.00000 0.00000 0.00011 0.00011 2.93013 D20 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D21 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D22 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D23 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D24 1.27542 0.00001 0.00000 0.00008 0.00008 1.27550 D25 2.85071 0.00000 0.00000 -0.00005 -0.00005 2.85067 D26 0.68136 0.00000 0.00000 -0.00002 -0.00002 0.68134 D27 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D28 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D29 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D30 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D31 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D32 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18017 D33 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D36 3.01185 0.00000 0.00000 -0.00002 -0.00002 3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.34080 0.00000 0.00000 -0.00010 -0.00010 0.34071 D39 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D40 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D41 -0.23935 0.00000 0.00000 0.00002 0.00002 -0.23933 D42 -1.27541 -0.00001 0.00000 -0.00009 -0.00009 -1.27550 D43 1.73696 0.00000 0.00000 -0.00011 -0.00011 1.73686 D44 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D45 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D46 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D48 1.26191 0.00000 0.00000 -0.00001 -0.00001 1.26189 D49 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D50 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D51 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D52 -2.99114 0.00000 0.00000 0.00007 0.00007 -2.99107 D53 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D54 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D55 2.86524 0.00000 0.00000 0.00012 0.00012 2.86535 D56 1.40797 0.00000 0.00000 0.00006 0.00006 1.40804 D57 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D58 -0.26902 0.00000 0.00000 0.00012 0.00012 -0.26890 D59 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D60 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D61 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D62 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D65 -1.72463 0.00000 0.00000 0.00004 0.00004 -1.72460 D66 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.66304 0.00000 0.00000 0.00013 0.00013 2.66317 D69 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D70 -2.66305 0.00000 0.00000 -0.00012 -0.00012 -2.66317 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D73 -1.40798 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D74 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D75 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D76 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D77 0.26903 0.00000 0.00000 -0.00013 -0.00013 0.26890 D78 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D79 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D80 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D81 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D84 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.083502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8709 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.138 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3244 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3244 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5309 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7413 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4775 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1344 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1176 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8633 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7447 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1738 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8766 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4945 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4774 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1342 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1176 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8638 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7447 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8766 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4944 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1739 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5078 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7773 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7135 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4673 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.761 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6327 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0366 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8868 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7609 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4675 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6331 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7026 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8867 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0367 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5079 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7772 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7136 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9823 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6615 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2792 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9823 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6616 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2791 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7657 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.7708 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.5595 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7268 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.2783 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3969 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3168 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6781 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 50.9483 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7657 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7709 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5592 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7267 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2785 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.3971 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3169 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6779 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8773 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5264 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.7132 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.6905 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5203 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.076 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3338 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0388 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9663 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.3017 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4034 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.3983 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6795 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.6155 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3794 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5667 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5666 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5266 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8772 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6903 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7136 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.0755 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.5206 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0388 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3336 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9664 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.4033 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3019 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3981 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.6154 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6794 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3795 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7492 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0884 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1659 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6709 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.4914 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.4139 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.2281 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.8955 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3611 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5153 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6047 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8142 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.6047 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5811 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.8139 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.5815 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0004 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.7491 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6711 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.0885 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4914 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1656 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.4143 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2281 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8955 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.361 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5154 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6696 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6696 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091366 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220761 2.133255 0.000000 5 H 2.298972 2.719596 2.708998 1.084680 0.000000 6 C 2.338435 3.299394 2.774978 1.405646 2.205161 7 H 3.383747 4.314924 3.729992 2.215407 2.647342 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391563 10 C 2.338436 3.299395 2.774978 2.281763 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322452 12 C 3.811818 4.026270 4.792516 2.850462 3.074252 13 C 2.654449 2.654418 3.725407 2.204581 2.649506 14 C 2.654451 2.654419 3.725410 2.848819 3.634879 15 C 3.811822 4.026272 4.792522 3.856274 4.720385 16 C 4.562072 4.953549 5.513081 4.108002 4.838069 17 C 4.562071 4.953548 5.513079 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578315 19 H 2.811073 2.458511 3.803224 3.454163 4.194510 20 H 5.475965 5.926139 6.364449 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541104 4.695296 5.428398 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 C 2.281763 3.323563 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212684 1.405647 2.205162 0.000000 11 H 2.212684 2.658546 2.215407 2.647343 1.084428 12 C 3.048629 3.238075 3.856278 4.720395 3.658202 13 C 2.845624 3.496187 2.848823 3.634888 3.173431 14 C 3.173428 3.996511 2.204589 2.649522 2.845631 15 C 3.658198 4.272321 2.850472 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454164 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369559 4.478490 4.450655 4.783264 3.947922 21 H 3.947915 3.659735 5.059145 5.821197 4.369564 22 O 4.612843 5.267623 3.369409 3.186517 3.714759 23 O 3.714749 3.679411 4.867571 5.798833 4.612844 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996515 1.480325 0.000000 14 C 3.496195 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478955 18 H 4.911193 2.163569 1.086186 2.166677 3.458844 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486692 2.190838 21 H 4.478499 2.190840 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227282 23 O 5.267626 1.227281 2.380062 3.633384 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917424 3.463215 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133827 1.087349 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482317 2.601669 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344930 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385845 -0.000003 -0.658617 2 1 0 2.330580 -0.000004 -1.748583 3 1 0 3.451035 -0.000001 -0.373832 4 6 0 1.706181 1.154395 0.042860 5 1 0 1.872873 2.195778 -0.210646 6 6 0 1.376649 0.699626 1.331439 7 1 0 1.049073 1.329272 2.151332 8 6 0 1.706184 -1.154402 0.042863 9 1 0 1.872883 -2.195785 -0.210639 10 6 0 1.376653 -0.699630 1.331442 11 1 0 1.049080 -1.329274 2.151337 12 6 0 -1.111893 1.460871 -0.256580 13 6 0 -0.138816 0.705039 -1.077069 14 6 0 -0.138819 -0.705041 -1.077070 15 6 0 -1.111901 -1.460867 -0.256580 16 6 0 -1.910099 -0.672471 0.721655 17 6 0 -1.910096 0.672478 0.721655 18 1 0 0.220725 1.246272 -1.947469 19 1 0 0.220714 -1.246273 -1.947473 20 1 0 -2.531688 -1.253163 1.398967 21 1 0 -2.531683 1.253172 1.398967 22 8 0 -1.273940 -2.672463 -0.366122 23 8 0 -1.273926 2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889837 0.6659479 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|HP814|01-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connect ivity gfprint integral=grid=ultrafine pop=full||TS at B3LYP for endo|| 0,1|C,-2.385845,0.000003,-0.658617|H,-2.33058,0.000004,-1.748583|H,-3. 451035,0.000001,-0.373832|C,-1.706181,-1.154395,0.04286|H,-1.872873,-2 .195778,-0.210646|C,-1.376649,-0.699626,1.331439|H,-1.049073,-1.329272 ,2.151332|C,-1.706184,1.154402,0.042863|H,-1.872883,2.195785,-0.210639 |C,-1.376653,0.69963,1.331442|H,-1.04908,1.329274,2.151337|C,1.111893, -1.460871,-0.25658|C,0.138816,-0.705039,-1.077069|C,0.138819,0.705041, -1.07707|C,1.111901,1.460867,-0.25658|C,1.910099,0.672471,0.721655|C,1 .910096,-0.672478,0.721655|H,-0.220725,-1.246272,-1.947469|H,-0.220714 ,1.246273,-1.947473|H,2.531688,1.253163,1.398967|H,2.531683,-1.253172, 1.398967|O,1.27394,2.672463,-0.366122|O,1.273926,-2.672467,-0.366121|| Version=EM64W-G09RevD.01|State=1-A|HF=-575.5291475|RMSD=7.394e-009|RMS F=4.451e-006|Dipole=-1.1922943,-0.0000032,0.3993143|Polar=0.,0.,0.,0., 0.,0.|Quadrupole=4.4737852,-10.428148,5.9543628,-0.0000555,3.8371787,0 .0000077|PG=C01 [X(C11H10O2)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 16 minutes 43.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 15:01:42 2016. 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: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS AT THE B3LYP.chk" -------------------- TS at B3LYP for endo -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.385845,0.000003,-0.658617 H,0,-2.33058,0.000004,-1.748583 H,0,-3.451035,0.000001,-0.373832 C,0,-1.706181,-1.154395,0.04286 H,0,-1.872873,-2.195778,-0.210646 C,0,-1.376649,-0.699626,1.331439 H,0,-1.049073,-1.329272,2.151332 C,0,-1.706184,1.154402,0.042863 H,0,-1.872883,2.195785,-0.210639 C,0,-1.376653,0.69963,1.331442 H,0,-1.04908,1.329274,2.151337 C,0,1.111893,-1.460871,-0.25658 C,0,0.138816,-0.705039,-1.077069 C,0,0.138819,0.705041,-1.07707 C,0,1.111901,1.460867,-0.25658 C,0,1.910099,0.672471,0.721655 C,0,1.910096,-0.672478,0.721655 H,0,-0.220725,-1.246272,-1.947469 H,0,-0.220714,1.246273,-1.947473 H,0,2.531688,1.253163,1.398967 H,0,2.531683,-1.253172,1.398967 O,0,1.27394,2.672463,-0.366122 O,0,1.273926,-2.672467,-0.366121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2046 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3993 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2046 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4803 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2273 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2273 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3449 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8709 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.138 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.138 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3244 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.3244 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5309 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.7413 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4775 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1344 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1176 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.8633 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 101.7447 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1738 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8766 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4945 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7412 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4774 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.1342 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1176 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 101.8638 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 101.7447 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8766 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4944 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1739 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5078 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.7773 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7135 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 99.4673 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 101.761 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 91.6327 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.7027 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.0366 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 119.8868 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.7609 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 99.4675 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 91.6331 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.7026 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.8867 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.0367 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5079 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.7772 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.7136 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9823 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.6615 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.2792 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9823 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6616 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2791 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -50.948 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.7657 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 52.7708 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.5595 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.7268 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.2783 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -176.3969 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 29.3168 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -72.6781 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 50.9483 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.7657 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -52.7709 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -70.5592 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.7267 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -174.2785 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 176.3971 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -29.3169 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 72.6779 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 167.8773 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.5264 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.7132 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -173.6905 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -99.5203 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 73.076 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 163.3338 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 39.0388 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -81.9663 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -72.3017 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 163.4034 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 42.3983 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 56.6795 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 171.3794 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.5667 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.5666 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.5266 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -167.8772 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 173.6903 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.7136 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -73.0755 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 99.5206 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -39.0388 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -163.3336 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 81.9664 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -163.4033 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 72.3019 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -42.3981 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 67.6154 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -56.6794 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -171.3795 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -99.7492 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 10.0884 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 164.1659 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 80.6709 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -169.4914 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -15.4139 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -10.2281 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 172.8955 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 169.3611 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -7.5153 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.0 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 108.6047 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -98.8142 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -108.6047 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 152.5811 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 98.8139 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -152.5815 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) -0.0004 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 99.7491 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -80.6711 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -10.0885 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 169.4914 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -164.1656 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 15.4143 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 10.2281 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -172.8955 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -169.361 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 7.5154 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 176.6696 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -176.6696 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385845 0.000003 -0.658617 2 1 0 -2.330580 0.000004 -1.748583 3 1 0 -3.451035 0.000001 -0.373832 4 6 0 -1.706181 -1.154395 0.042860 5 1 0 -1.872873 -2.195778 -0.210646 6 6 0 -1.376649 -0.699626 1.331439 7 1 0 -1.049073 -1.329272 2.151332 8 6 0 -1.706184 1.154402 0.042863 9 1 0 -1.872883 2.195785 -0.210639 10 6 0 -1.376653 0.699630 1.331442 11 1 0 -1.049080 1.329274 2.151337 12 6 0 1.111893 -1.460871 -0.256580 13 6 0 0.138816 -0.705039 -1.077069 14 6 0 0.138819 0.705041 -1.077070 15 6 0 1.111901 1.460867 -0.256580 16 6 0 1.910099 0.672471 0.721655 17 6 0 1.910096 -0.672478 0.721655 18 1 0 -0.220725 -1.246272 -1.947469 19 1 0 -0.220714 1.246273 -1.947473 20 1 0 2.531688 1.253163 1.398967 21 1 0 2.531683 -1.253172 1.398967 22 8 0 1.273940 2.672463 -0.366122 23 8 0 1.273926 -2.672467 -0.366121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091366 0.000000 3 H 1.102602 1.773516 0.000000 4 C 1.512167 2.220761 2.133255 0.000000 5 H 2.298972 2.719596 2.708998 1.084680 0.000000 6 C 2.338435 3.299394 2.774978 1.405646 2.205161 7 H 3.383747 4.314924 3.729992 2.215407 2.647342 8 C 1.512167 2.220762 2.133256 2.308797 3.363890 9 H 2.298972 2.719598 2.708997 3.363890 4.391563 10 C 2.338436 3.299395 2.774978 2.281763 3.317779 11 H 3.383747 4.314925 3.729991 3.323563 4.322452 12 C 3.811818 4.026270 4.792516 2.850462 3.074252 13 C 2.654449 2.654418 3.725407 2.204581 2.649506 14 C 2.654451 2.654419 3.725410 2.848819 3.634879 15 C 3.811822 4.026272 4.792522 3.856274 4.720385 16 C 4.562072 4.953549 5.513081 4.108002 4.838069 17 C 4.562071 4.953548 5.513079 3.710858 4.183358 18 H 2.811065 2.458505 3.803213 2.485243 2.578315 19 H 2.811073 2.458511 3.803224 3.454163 4.194510 20 H 5.475965 5.926139 6.364449 5.059140 5.821186 21 H 5.475964 5.926139 6.364446 4.450649 4.783249 22 O 4.541104 4.695296 5.428398 4.867569 5.798825 23 O 4.541098 4.695292 5.428388 3.369398 3.186495 6 7 8 9 10 6 C 0.000000 7 H 1.084428 0.000000 8 C 2.281763 3.323563 0.000000 9 H 3.317779 4.322453 1.084680 0.000000 10 C 1.399256 2.212684 1.405647 2.205162 0.000000 11 H 2.212684 2.658546 2.215407 2.647343 1.084428 12 C 3.048629 3.238075 3.856278 4.720395 3.658202 13 C 2.845624 3.496187 2.848823 3.634888 3.173431 14 C 3.173428 3.996511 2.204589 2.649522 2.845631 15 C 3.658198 4.272321 2.850472 3.074272 3.048638 16 C 3.613475 3.848071 3.710865 4.183373 3.342950 17 C 3.342943 3.351423 4.108008 4.838082 3.613480 18 H 3.519406 4.182490 3.454164 4.194516 3.984214 19 H 3.984215 4.911193 2.485256 2.578338 3.519417 20 H 4.369559 4.478490 4.450655 4.783264 3.947922 21 H 3.947915 3.659735 5.059145 5.821197 4.369564 22 O 4.612843 5.267623 3.369409 3.186517 3.714759 23 O 3.714749 3.679411 4.867571 5.798833 4.612844 11 12 13 14 15 11 H 0.000000 12 C 4.272327 0.000000 13 C 3.996515 1.480325 0.000000 14 C 3.496195 2.512220 1.410080 0.000000 15 C 3.238089 2.921738 2.512219 1.480326 0.000000 16 C 3.351436 2.478956 2.875828 2.524659 1.488500 17 C 3.848081 1.488501 2.524659 2.875829 2.478955 18 H 4.911193 2.163569 1.086186 2.166677 3.458844 19 H 4.182502 3.458842 2.166676 1.086185 2.163569 20 H 3.659748 3.481757 3.961205 3.486692 2.190838 21 H 4.478499 2.190840 3.486691 3.961206 3.481756 22 O 3.679426 4.137959 3.633383 2.380062 1.227282 23 O 5.267626 1.227281 2.380062 3.633384 4.137959 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917424 3.463215 0.000000 19 H 3.463215 3.917423 2.492545 0.000000 20 H 1.087349 2.133828 5.002158 4.332946 0.000000 21 H 2.133827 1.087349 4.332947 5.002157 2.506335 22 O 2.363879 3.574435 4.482317 2.601669 2.590730 23 O 3.574435 2.363879 2.601668 4.482315 4.484202 21 22 23 21 H 0.000000 22 O 4.484202 0.000000 23 O 2.590731 5.344930 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385845 -0.000003 -0.658617 2 1 0 2.330580 -0.000004 -1.748583 3 1 0 3.451035 -0.000001 -0.373832 4 6 0 1.706181 1.154395 0.042860 5 1 0 1.872873 2.195778 -0.210646 6 6 0 1.376649 0.699626 1.331439 7 1 0 1.049073 1.329272 2.151332 8 6 0 1.706184 -1.154402 0.042863 9 1 0 1.872883 -2.195785 -0.210639 10 6 0 1.376653 -0.699630 1.331442 11 1 0 1.049080 -1.329274 2.151337 12 6 0 -1.111893 1.460871 -0.256580 13 6 0 -0.138816 0.705039 -1.077069 14 6 0 -0.138819 -0.705041 -1.077070 15 6 0 -1.111901 -1.460867 -0.256580 16 6 0 -1.910099 -0.672471 0.721655 17 6 0 -1.910096 0.672478 0.721655 18 1 0 0.220725 1.246272 -1.947469 19 1 0 0.220714 -1.246273 -1.947473 20 1 0 -2.531688 -1.253163 1.398967 21 1 0 -2.531683 1.253172 1.398967 22 8 0 -1.273940 -2.672463 -0.366122 23 8 0 -1.273926 2.672467 -0.366121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889837 0.6659479 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.508593809838 -0.000005727366 -1.244605859165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.508593809838 -0.000005727366 -1.244605859165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.508593809838 -0.000005727366 -1.244605859165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.508593809838 -0.000005727366 -1.244605859165 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.404158095104 -0.000007613841 -3.304343093322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.404158095104 -0.000007613841 -3.304343093322 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 6.521511189327 -0.000002010574 -0.706440202411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 6.521511189327 -0.000002010574 -0.706440202411 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 3.224215055365 2.181490380967 0.080993559353 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 10 SP 3 bf 21 - 24 3.224215055365 2.181490380967 0.080993559353 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 11 SP 1 bf 25 - 28 3.224215055365 2.181490380967 0.080993559353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 3.224215055365 2.181490380967 0.080993559353 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.539217345168 4.149419040604 -0.398063353690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.539217345168 4.149419040604 -0.398063353690 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.601489796591 1.322101536626 2.516054969941 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.601489796591 1.322101536626 2.516054969941 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.601489796591 1.322101536626 2.516054969941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.601489796591 1.322101536626 2.516054969941 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 1.982460905924 2.511960056563 4.065428198211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 1.982460905924 2.511960056563 4.065428198211 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 3.224220588727 -2.181503645461 0.080999228531 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 C8 Shell 22 SP 3 bf 55 - 58 3.224220588727 -2.181503645461 0.080999228531 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 C8 Shell 23 SP 1 bf 59 - 62 3.224220588727 -2.181503645461 0.080999228531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 3.224220588727 -2.181503645461 0.080999228531 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.539235984092 -4.149432324710 -0.398050125607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.539235984092 -4.149432324710 -0.398050125607 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 2.601497273183 -1.322109093172 2.516060639119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 2.601497273183 -1.322109093172 2.516060639119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 2.601497273183 -1.322109093172 2.516060639119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 2.601497273183 -1.322109093172 2.516060639119 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 1.982473977616 -2.511963795116 4.065437646841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 1.982473977616 -2.511963795116 4.065437646841 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.101173008812 2.760646253045 -0.484866033878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.101173008812 2.760646253045 -0.484866033878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.101173008812 2.760646253045 -0.484866033878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.101173008812 2.760646253045 -0.484866033878 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.262324017064 1.332330713332 -2.035365538924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.262324017064 1.332330713332 -2.035365538924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.262324017064 1.332330713332 -2.035365538924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.262324017064 1.332330713332 -2.035365538924 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.262329769192 -1.332334312128 -2.035367428650 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 -0.262329769192 -1.332334312128 -2.035367428650 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 -0.262329769192 -1.332334312128 -2.035367428650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.262329769192 -1.332334312128 -2.035367428650 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -2.101188298494 -2.760638399000 -0.484866033878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -2.101188298494 -2.760638399000 -0.484866033878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -2.101188298494 -2.760638399000 -0.484866033878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -2.101188298494 -2.760638399000 -0.484866033878 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 -3.609563871933 -1.270785827783 1.363730209725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 -3.609563871933 -1.270785827783 1.363730209725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 -3.609563871933 -1.270785827783 1.363730209725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 -3.609563871933 -1.270785827783 1.363730209725 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 -3.609558123637 1.270799444916 1.363730209725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 54 SP 3 bf 164 - 167 -3.609558123637 1.270799444916 1.363730209725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 55 SP 1 bf 168 - 171 -3.609558123637 1.270799444916 1.363730209725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 -3.609558123637 1.270799444916 1.363730209725 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.417110038318 2.355112836261 -3.680183164987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.417110038318 2.355112836261 -3.680183164987 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 0.417089104705 -2.355114587631 -3.680190723892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 0.417089104705 -2.355114587631 -3.680190723892 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.784196883307 -2.368134638775 2.643664396242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -4.784196883307 -2.368134638775 2.643664396242 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.784187287239 2.368152108491 2.643664396242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.784187287239 2.368152108491 2.643664396242 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 -2.407397702614 -5.050223013167 -0.691870413927 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 O22 Shell 66 SP 3 bf 187 - 190 -2.407397702614 -5.050223013167 -0.691870413927 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 O22 Shell 67 SP 1 bf 191 - 194 -2.407397702614 -5.050223013167 -0.691870413927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 -2.407397702614 -5.050223013167 -0.691870413927 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 -2.407370932028 5.050230886276 -0.691868524201 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 O23 Shell 70 SP 3 bf 202 - 205 -2.407370932028 5.050230886276 -0.691868524201 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 O23 Shell 71 SP 1 bf 206 - 209 -2.407370932028 5.050230886276 -0.691868524201 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 -2.407370932028 5.050230886276 -0.691868524201 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2866757612 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 2\28.10.2016\Endo\TS AT THE B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.33D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 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) (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) (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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62900 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36827 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 2 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 3 2PX 0.00000 0.00001 0.00000 -0.00006 0.00000 4 2PY -0.00003 0.00000 0.00008 0.00000 -0.00029 5 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 6 3S -0.00004 -0.00045 0.00002 0.00162 0.00002 7 3PX 0.00002 0.00024 0.00000 -0.00043 0.00000 8 3PY 0.00002 0.00000 0.00020 0.00000 -0.00296 9 3PZ -0.00001 -0.00012 0.00001 0.00090 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 11 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 12 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00007 14 4XZ 0.00000 0.00001 0.00000 -0.00003 0.00000 15 4YZ 0.00000 0.00000 0.00005 0.00000 0.00012 16 2 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 17 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 18 3 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 19 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 20 4 C 1S 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0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 23 O 1S 2.07870 202 2S -0.04263 0.50228 203 2PX 0.00000 0.00000 0.68665 204 2PY 0.00000 0.00000 0.00000 0.60050 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.70002 206 3S -0.04096 0.45743 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.23520 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.16423 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.24000 210 4XX -0.00042 -0.00520 0.00000 0.00000 0.00000 211 4YY -0.00035 -0.00609 0.00000 0.00000 0.00000 212 4ZZ -0.00041 -0.00532 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 3S 0.76574 207 3PX 0.00000 0.32260 208 3PY 0.00000 0.00000 0.18079 209 3PZ 0.00000 0.00000 0.00000 0.32936 210 4XX -0.00710 0.00000 0.00000 0.00000 0.00051 211 4YY -0.01650 0.00000 0.00000 0.00000 -0.00006 212 4ZZ -0.00724 0.00000 0.00000 0.00000 0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 4YY 0.00322 212 4ZZ -0.00005 0.00049 213 4XY 0.00000 0.00000 0.00188 214 4XZ 0.00000 0.00000 0.00000 0.00009 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.68736 3 2PX 0.70947 4 2PY 0.67630 5 2PZ 0.73161 6 3S 0.59368 7 3PX 0.30498 8 3PY 0.25590 9 3PZ 0.31517 10 4XX 0.00525 11 4YY -0.00779 12 4ZZ 0.01084 13 4XY 0.00793 14 4XZ 0.00477 15 4YZ 0.00798 16 2 H 1S 0.52976 17 2S 0.31096 18 3 H 1S 0.51761 19 2S 0.30193 20 4 C 1S 1.99271 21 2S 0.71001 22 2PX 0.54597 23 2PY 0.74831 24 2PZ 0.71116 25 3S 0.61536 26 3PX 0.33511 27 3PY 0.22953 28 3PZ 0.24789 29 4XX -0.01841 30 4YY 0.01452 31 4ZZ -0.00571 32 4XY 0.00494 33 4XZ 0.00606 34 4YZ 0.00899 35 5 H 1S 0.52721 36 2S 0.30806 37 6 C 1S 1.99201 38 2S 0.71237 39 2PX 0.58844 40 2PY 0.75286 41 2PZ 0.72758 42 3S 0.51855 43 3PX 0.39831 44 3PY 0.20190 45 3PZ 0.19125 46 4XX -0.02110 47 4YY 0.00270 48 4ZZ 0.00506 49 4XY 0.00594 50 4XZ 0.00490 51 4YZ 0.01261 52 7 H 1S 0.52868 53 2S 0.32008 54 8 C 1S 1.99271 55 2S 0.71001 56 2PX 0.54597 57 2PY 0.74831 58 2PZ 0.71116 59 3S 0.61536 60 3PX 0.33511 61 3PY 0.22953 62 3PZ 0.24789 63 4XX -0.01841 64 4YY 0.01452 65 4ZZ -0.00571 66 4XY 0.00494 67 4XZ 0.00606 68 4YZ 0.00899 69 9 H 1S 0.52721 70 2S 0.30806 71 10 C 1S 1.99201 72 2S 0.71237 73 2PX 0.58844 74 2PY 0.75286 75 2PZ 0.72758 76 3S 0.51855 77 3PX 0.39831 78 3PY 0.20190 79 3PZ 0.19125 80 4XX -0.02110 81 4YY 0.00270 82 4ZZ 0.00506 83 4XY 0.00594 84 4XZ 0.00490 85 4YZ 0.01261 86 11 H 1S 0.52868 87 2S 0.32008 88 12 C 1S 1.99236 89 2S 0.72875 90 2PX 0.61526 91 2PY 0.73578 92 2PZ 0.62335 93 3S 0.38550 94 3PX 0.18927 95 3PY 0.02557 96 3PZ 0.19158 97 4XX -0.01461 98 4YY 0.01115 99 4ZZ -0.01501 100 4XY 0.02782 101 4XZ 0.00550 102 4YZ 0.02903 103 13 C 1S 1.99265 104 2S 0.69839 105 2PX 0.62189 106 2PY 0.75043 107 2PZ 0.67904 108 3S 0.61000 109 3PX 0.34937 110 3PY 0.19043 111 3PZ 0.32533 112 4XX -0.01394 113 4YY 0.00199 114 4ZZ -0.00315 115 4XY 0.00813 116 4XZ 0.00515 117 4YZ 0.01023 118 14 C 1S 1.99265 119 2S 0.69839 120 2PX 0.62189 121 2PY 0.75043 122 2PZ 0.67904 123 3S 0.61000 124 3PX 0.34937 125 3PY 0.19043 126 3PZ 0.32533 127 4XX -0.01394 128 4YY 0.00199 129 4ZZ -0.00315 130 4XY 0.00813 131 4XZ 0.00515 132 4YZ 0.01023 133 15 C 1S 1.99236 134 2S 0.72875 135 2PX 0.61526 136 2PY 0.73578 137 2PZ 0.62335 138 3S 0.38550 139 3PX 0.18927 140 3PY 0.02557 141 3PZ 0.19158 142 4XX -0.01461 143 4YY 0.01115 144 4ZZ -0.01501 145 4XY 0.02782 146 4XZ 0.00550 147 4YZ 0.02903 148 16 C 1S 1.99200 149 2S 0.71655 150 2PX 0.62442 151 2PY 0.78442 152 2PZ 0.64986 153 3S 0.56622 154 3PX 0.33327 155 3PY 0.17895 156 3PZ 0.31250 157 4XX -0.01214 158 4YY 0.00405 159 4ZZ -0.00796 160 4XY 0.00933 161 4XZ 0.00495 162 4YZ 0.01073 163 17 C 1S 1.99200 164 2S 0.71655 165 2PX 0.62442 166 2PY 0.78442 167 2PZ 0.64986 168 3S 0.56622 169 3PX 0.33327 170 3PY 0.17895 171 3PZ 0.31250 172 4XX -0.01214 173 4YY 0.00405 174 4ZZ -0.00796 175 4XY 0.00933 176 4XZ 0.00495 177 4YZ 0.01073 178 18 H 1S 0.52751 179 2S 0.30777 180 19 H 1S 0.52751 181 2S 0.30777 182 20 H 1S 0.52756 183 2S 0.31305 184 21 H 1S 0.52756 185 2S 0.31305 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44693 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98051 206 3S 1.06347 207 3PX 0.61538 208 3PY 0.44693 209 3PZ 0.62244 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117049 0.368122 0.344235 0.361802 -0.039364 -0.067753 2 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 3 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 4 C 0.361802 -0.034352 -0.026297 5.066765 0.366381 0.518831 5 H -0.039364 -0.001140 0.000077 0.366381 0.552390 -0.039634 6 C -0.067753 0.005414 -0.002228 0.518831 -0.039634 4.903748 7 H 0.006373 -0.000115 -0.000212 -0.049442 -0.003435 0.370581 8 C 0.361801 -0.034352 -0.026297 -0.072732 0.004904 -0.052842 9 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 10 C -0.067752 0.005414 -0.002228 -0.052843 0.007082 0.529001 11 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 12 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 13 C -0.026552 -0.002932 0.003419 0.104989 -0.014861 -0.002853 14 C -0.026552 -0.002933 0.003419 -0.030005 0.001992 -0.028236 15 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 16 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000805 17 C 0.000121 -0.000006 -0.000002 -0.001227 0.000093 0.004816 18 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 19 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 23 O 0.000126 0.000000 -0.000001 -0.003074 0.002478 -0.001457 7 8 9 10 11 12 1 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 0.001508 2 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 0.000334 3 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 -0.000029 4 C -0.049442 -0.072732 0.004904 -0.052843 0.006253 -0.003648 5 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 -0.001178 6 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 -0.005183 7 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 0.000956 8 C 0.006253 5.066763 0.366381 0.518831 -0.049441 -0.000585 9 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 -0.000005 10 C -0.046843 0.518831 -0.039634 4.903748 0.370581 -0.001259 11 H -0.003208 -0.049441 -0.003435 0.370581 0.567625 -0.000054 12 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4.384214 13 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 0.353401 14 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 -0.005437 15 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 -0.016945 16 C 0.000129 -0.001226 0.000093 0.004816 0.000540 -0.013093 17 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 0.370909 18 H -0.000049 0.000560 -0.000070 0.000592 0.000005 -0.027287 19 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 0.002153 20 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 0.003231 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031799 22 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 -0.000098 23 O 0.000040 -0.000009 0.000000 0.000091 0.000000 0.521195 13 14 15 16 17 18 1 C -0.026552 -0.026552 0.001508 0.000121 0.000121 -0.003129 2 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.001509 3 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 0.000053 4 C 0.104989 -0.030005 -0.000585 -0.001294 -0.001227 -0.008524 5 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.000165 6 C -0.002853 -0.028236 -0.001259 0.000805 0.004816 0.000742 7 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 0.000560 9 H 0.001992 -0.014861 -0.001178 0.000093 -0.000030 -0.000070 10 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 0.000592 11 H -0.000308 -0.000038 0.000956 0.000540 0.000129 0.000005 12 C 0.353401 -0.005437 -0.016945 -0.013093 0.370909 -0.027287 13 C 5.440538 0.298380 -0.005437 -0.001273 -0.112898 0.343348 14 C 0.298380 5.440535 0.353402 -0.112898 -0.001274 -0.033389 15 C -0.005437 0.353402 4.384215 0.370909 -0.013093 0.002153 16 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.000511 17 C -0.112898 -0.001274 -0.013093 0.418629 5.250493 0.006578 18 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 0.557402 19 H -0.033389 0.343348 -0.027286 0.006578 -0.000511 -0.006739 20 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.000017 21 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.000159 22 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000055 23 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.002396 19 20 21 22 23 1 C -0.003129 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000560 0.000009 -0.000037 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.000000 0.002478 6 C 0.000592 0.000056 -0.000106 0.000091 -0.001457 7 H 0.000005 -0.000001 0.000064 0.000000 0.000040 8 C -0.008524 -0.000037 0.000009 -0.003073 -0.000009 9 H -0.000165 -0.000002 0.000000 0.002478 0.000000 10 C 0.000742 -0.000106 0.000056 -0.001457 0.000091 11 H -0.000049 0.000064 -0.000001 0.000040 0.000000 12 C 0.002153 0.003231 -0.031799 -0.000098 0.521195 13 C -0.033389 -0.000725 0.007115 0.005149 -0.072884 14 C 0.343348 0.007115 -0.000725 -0.072884 0.005149 15 C -0.027286 -0.031799 0.003231 0.521194 -0.000098 16 C 0.006578 0.341332 -0.035023 -0.067772 0.005855 17 C -0.000511 -0.035023 0.341332 0.005855 -0.067772 18 H -0.006739 0.000017 -0.000159 -0.000055 0.002396 19 H 0.557402 -0.000159 0.000017 0.002396 -0.000055 20 H -0.000159 0.561666 -0.006952 0.001997 -0.000069 21 H 0.000017 -0.006952 0.561666 -0.000069 0.001997 22 O 0.002396 0.001997 -0.000069 8.104011 0.000000 23 O -0.000055 -0.000069 0.001997 0.000000 8.104010 Mulliken charges: 1 1 C -0.295670 2 H 0.159278 3 H 0.180460 4 C -0.146425 5 H 0.164724 6 C -0.093365 7 H 0.151247 8 C -0.146425 9 H 0.164723 10 C -0.093365 11 H 0.151246 12 C 0.468701 13 C -0.225939 14 C -0.225938 15 C 0.468700 16 C -0.167170 17 C -0.167171 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497918 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044067 4 C 0.018299 6 C 0.057882 8 C 0.018299 10 C 0.057881 12 C 0.468701 13 C -0.061215 14 C -0.061214 15 C 0.468700 16 C -0.007781 17 C -0.007782 22 O -0.497918 23 O -0.497917 APT charges: 1 1 C -0.011958 2 H 0.008593 3 H -0.005284 4 C 0.124159 5 H 0.016033 6 C -0.101140 7 H 0.058043 8 C 0.124161 9 H 0.016032 10 C -0.101141 11 H 0.058043 12 C 0.793352 13 C -0.163493 14 C -0.163493 15 C 0.793350 16 C -0.074232 17 C -0.074233 18 H 0.013763 19 H 0.013763 20 H 0.027416 21 H 0.027416 22 O -0.689576 23 O -0.689576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008648 4 C 0.140192 6 C -0.043097 8 C 0.140193 10 C -0.043098 12 C 0.793352 13 C -0.149730 14 C -0.149730 15 C 0.793350 16 C -0.046816 17 C -0.046816 22 O -0.689576 23 O -0.689576 Electronic spatial extent (au): = 1884.5992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0149 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= -0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= -0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1678 YYY= -0.0001 ZZZ= -0.9498 XYY= 31.0558 XXY= 0.0001 XXZ= 1.2947 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9901 YYYY= -1090.7891 ZZZZ= -386.0637 XXXY= -0.0003 XXXZ= -34.4032 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.6172 ZZZY= 0.0000 XXYY= -360.7434 XXZZ= -246.9334 YYZZ= -210.5964 XXYZ= -0.0001 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762866757612D+02 E-N=-2.891328725376D+03 KE= 5.702169979997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025300 2 O -19.132684 29.027007 3 O -10.274830 15.888066 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335759 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660281 29 O -0.467586 1.060922 30 O -0.467210 1.593699 31 O -0.446774 1.187496 32 O -0.417005 2.128802 33 O -0.407498 1.353672 34 O -0.406957 1.311343 35 O -0.400060 1.633176 36 O -0.395699 1.353828 37 O -0.393202 1.495935 38 O -0.390813 1.748601 39 O -0.378756 1.566619 40 O -0.372115 1.423885 41 O -0.328524 1.280464 42 O -0.286863 1.379693 43 O -0.258061 1.592614 44 O -0.254001 1.804141 45 O -0.251416 1.980417 46 O -0.241143 2.008774 47 V -0.090796 1.805109 48 V -0.037407 1.483856 49 V -0.021621 1.392539 50 V 0.040899 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044283 56 V 0.135805 1.294266 57 V 0.150975 1.218454 58 V 0.151360 1.184665 59 V 0.159623 1.496465 60 V 0.173768 1.333279 61 V 0.174876 1.295634 62 V 0.196985 1.530975 63 V 0.198690 1.664808 64 V 0.206719 1.324329 65 V 0.219136 1.582713 66 V 0.252732 1.680445 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935740 70 V 0.335721 1.539319 71 V 0.345348 2.189862 72 V 0.361944 2.304300 73 V 0.379294 1.639520 74 V 0.430795 1.700105 75 V 0.448572 2.610006 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547858 2.193094 83 V 0.561385 2.008995 84 V 0.566987 2.075033 85 V 0.584462 2.038063 86 V 0.602193 2.223714 87 V 0.617948 2.577737 88 V 0.624377 2.120977 89 V 0.649024 2.522773 90 V 0.656911 2.583013 91 V 0.664585 3.131464 92 V 0.675697 2.673755 93 V 0.692453 2.480181 94 V 0.724763 2.442883 95 V 0.728627 2.462211 96 V 0.745670 2.505152 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815426 2.547662 102 V 0.821304 2.825080 103 V 0.826042 2.567086 104 V 0.826845 2.690116 105 V 0.839276 2.810819 106 V 0.842469 2.799254 107 V 0.865706 2.481241 108 V 0.873004 2.677262 109 V 0.882906 2.465067 110 V 0.893390 2.565393 111 V 0.915746 2.467204 112 V 0.923460 2.539043 113 V 0.928624 2.452588 114 V 0.949060 2.710453 115 V 0.958531 2.419578 116 V 0.968060 2.616391 117 V 0.992044 2.807886 118 V 1.015221 2.381596 119 V 1.046394 3.018592 120 V 1.057888 2.983839 121 V 1.069807 2.755988 122 V 1.092671 2.428655 123 V 1.124894 3.029815 124 V 1.147136 2.334645 125 V 1.181472 2.455761 126 V 1.209170 2.415009 127 V 1.223885 2.486017 128 V 1.233204 2.544751 129 V 1.274250 2.459924 130 V 1.283298 2.411002 131 V 1.341472 2.768417 132 V 1.357895 2.616542 133 V 1.400695 2.537982 134 V 1.407917 2.628022 135 V 1.417841 2.603383 136 V 1.421226 2.621827 137 V 1.437170 2.689857 138 V 1.453595 2.654189 139 V 1.486327 2.714487 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743115 143 V 1.629005 2.869585 144 V 1.640415 2.861978 145 V 1.652418 2.945706 146 V 1.701768 3.250549 147 V 1.771292 2.839885 148 V 1.775274 3.043565 149 V 1.794619 3.108311 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289834 153 V 1.859490 3.252023 154 V 1.890062 3.198342 155 V 1.902548 3.164891 156 V 1.910442 3.312271 157 V 1.919812 3.029875 158 V 1.925173 3.385684 159 V 1.942458 3.435197 160 V 1.983066 3.607421 161 V 1.985866 3.369964 162 V 2.024510 3.655177 163 V 2.042208 3.471545 164 V 2.052205 3.533029 165 V 2.082742 3.426871 166 V 2.098585 3.496932 167 V 2.105075 3.475091 168 V 2.114880 3.611828 169 V 2.136631 3.522538 170 V 2.202006 3.776081 171 V 2.204499 3.613991 172 V 2.217570 3.544398 173 V 2.242028 3.550177 174 V 2.277685 3.603608 175 V 2.282240 3.648776 176 V 2.307532 3.794206 177 V 2.320142 3.783193 178 V 2.344101 3.634114 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452216 4.004577 182 V 2.471260 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088742 185 V 2.579768 4.024920 186 V 2.597398 3.867443 187 V 2.628700 4.144972 188 V 2.628834 4.574863 189 V 2.634119 4.187867 190 V 2.655789 4.452508 191 V 2.668949 4.212013 192 V 2.680993 4.189325 193 V 2.711678 4.496284 194 V 2.763695 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763390 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993182 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186586 10.275244 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443015 210 V 4.365537 10.632054 211 V 4.524756 10.466125 212 V 4.544553 10.816241 213 V 4.638158 10.713855 214 V 4.662114 11.232236 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169979997D+02 Exact polarizability: 119.753 0.000 136.314 -3.579 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 10.929 0.000 172.800 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 --- -439.7997 -0.0009 -0.0008 -0.0005 3.4888 5.1862 Low frequencies --- 8.6011 83.5664 101.0798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535116 13.4206880 18.0040680 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 -- -439.7997 83.5659 101.0792 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 -0.10 0.00 0.02 0.00 0.06 2 1 -0.18 0.00 0.05 0.00 -0.27 0.00 0.04 0.00 0.06 3 1 0.08 0.00 -0.21 0.00 -0.08 0.00 0.02 0.00 0.07 4 6 0.35 0.05 0.24 0.03 0.02 -0.18 0.02 0.00 0.05 5 1 0.13 0.04 0.08 0.07 -0.02 -0.33 0.04 0.00 0.06 6 6 0.02 0.07 -0.02 0.02 0.22 -0.10 0.00 0.00 0.05 7 1 -0.11 0.03 -0.04 0.04 0.36 -0.20 0.00 0.00 0.05 8 6 0.35 -0.05 0.24 -0.03 0.02 0.18 0.02 0.00 0.05 9 1 0.13 -0.04 0.08 -0.07 -0.02 0.33 0.04 0.00 0.06 10 6 0.02 -0.07 -0.02 -0.02 0.22 0.10 0.00 0.00 0.05 11 1 -0.11 -0.03 -0.04 -0.04 0.36 0.20 0.00 0.00 0.05 12 6 -0.05 -0.02 -0.02 0.04 -0.05 0.08 -0.01 -0.03 -0.03 13 6 -0.36 -0.10 -0.26 0.00 -0.03 0.00 0.04 0.00 0.01 14 6 -0.36 0.10 -0.26 0.00 -0.03 0.00 0.04 0.00 0.01 15 6 -0.05 0.02 -0.02 -0.04 -0.05 -0.08 -0.01 0.03 -0.03 16 6 0.00 0.00 0.02 -0.02 -0.08 -0.04 0.25 0.00 0.20 17 6 0.00 0.00 0.02 0.02 -0.08 0.04 0.25 0.00 0.20 18 1 0.10 0.05 0.03 -0.06 -0.02 -0.02 0.03 -0.01 0.00 19 1 0.10 -0.05 0.03 0.06 -0.02 0.02 0.03 0.01 0.00 20 1 0.04 -0.01 0.06 -0.04 -0.10 -0.07 0.37 0.00 0.31 21 1 0.04 0.01 0.06 0.04 -0.10 0.07 0.37 0.00 0.31 22 8 0.02 0.00 0.01 -0.10 -0.03 -0.18 -0.26 0.08 -0.26 23 8 0.02 0.00 0.01 0.10 -0.03 0.18 -0.26 -0.08 -0.26 4 5 6 A A A Frequencies -- 126.9658 132.7617 185.4197 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8165 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.06 0.00 -0.06 0.00 0.19 0.00 2 1 0.00 -0.13 0.00 -0.05 0.00 -0.05 0.00 0.38 0.00 3 1 0.00 -0.40 0.00 0.09 0.00 -0.16 0.00 -0.10 0.00 4 6 0.25 -0.04 0.02 0.13 0.00 0.01 0.22 0.17 0.18 5 1 0.41 -0.07 -0.02 0.12 0.00 0.00 0.13 0.19 0.20 6 6 0.14 0.03 0.00 0.26 0.00 0.04 0.08 0.06 0.08 7 1 0.25 0.10 0.00 0.35 0.00 0.08 0.14 0.00 0.16 8 6 -0.25 -0.04 -0.02 0.13 0.00 0.01 -0.22 0.17 -0.18 9 1 -0.41 -0.07 0.02 0.12 0.00 0.00 -0.13 0.19 -0.20 10 6 -0.14 0.03 0.00 0.26 0.00 0.04 -0.08 0.06 -0.08 11 1 -0.25 0.10 0.00 0.35 0.00 0.08 -0.14 0.00 -0.16 12 6 -0.06 0.03 0.00 -0.08 -0.01 0.02 0.05 -0.09 -0.06 13 6 -0.03 0.09 -0.01 0.04 0.00 0.14 -0.11 -0.13 -0.12 14 6 0.03 0.09 0.01 0.04 0.00 0.14 0.11 -0.13 0.12 15 6 0.06 0.03 0.00 -0.08 0.01 0.02 -0.05 -0.09 0.06 16 6 0.02 -0.02 0.00 -0.21 0.00 -0.08 -0.02 -0.05 0.04 17 6 -0.02 -0.02 0.00 -0.21 0.00 -0.08 0.02 -0.05 -0.04 18 1 -0.01 0.11 0.02 0.05 -0.01 0.14 -0.02 -0.17 -0.10 19 1 0.01 0.11 -0.02 0.05 0.01 0.14 0.02 -0.17 0.10 20 1 0.04 -0.05 -0.01 -0.31 0.00 -0.18 -0.04 0.00 0.06 21 1 -0.04 -0.05 0.01 -0.31 0.00 -0.18 0.04 0.00 -0.06 22 8 0.19 0.01 0.01 -0.14 0.03 -0.07 -0.17 -0.06 -0.02 23 8 -0.19 0.01 -0.01 -0.14 -0.03 -0.07 0.17 -0.06 0.02 7 8 9 A A A Frequencies -- 273.0468 284.5224 403.1470 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 2 1 0.00 -0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 3 1 0.00 -0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 4 6 0.00 -0.03 -0.01 0.14 0.00 -0.06 0.04 0.01 0.01 5 1 0.00 -0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 6 6 -0.01 -0.02 -0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 7 1 -0.03 -0.01 -0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 8 6 0.00 -0.03 0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 9 1 0.00 -0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 10 6 0.01 -0.02 0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 11 1 0.03 -0.01 0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 12 6 -0.13 0.01 -0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 13 6 -0.03 0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 14 6 0.03 0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 15 6 0.13 0.01 0.08 0.00 0.02 0.05 0.01 0.05 0.11 16 6 0.25 -0.01 0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 17 6 -0.25 -0.01 -0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 18 1 -0.01 0.01 0.01 0.00 0.00 0.03 -0.06 0.01 0.20 19 1 0.01 0.01 -0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 20 1 0.45 -0.03 0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 21 1 -0.45 -0.03 -0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 22 8 -0.07 0.05 -0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 23 8 0.07 0.05 0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 10 11 12 A A A Frequencies -- 436.0789 455.7281 472.8268 Red. masses -- 5.2222 9.5947 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.10 0.00 -0.03 0.15 0.00 0.13 2 1 0.00 0.07 0.00 -0.18 0.00 -0.02 0.58 0.00 0.11 3 1 0.00 0.05 0.00 -0.07 0.00 -0.11 0.02 0.00 0.60 4 6 0.01 0.06 0.01 -0.05 0.00 0.02 -0.07 -0.01 -0.05 5 1 0.09 0.05 0.04 -0.06 0.00 0.01 -0.08 0.00 -0.06 6 6 0.11 0.05 0.05 0.01 0.00 0.02 0.08 0.00 0.00 7 1 0.25 0.05 0.10 0.07 0.00 0.05 0.18 -0.01 0.05 8 6 -0.01 0.06 -0.01 -0.05 0.00 0.02 -0.07 0.01 -0.05 9 1 -0.09 0.05 -0.04 -0.06 0.00 0.01 -0.08 0.00 -0.06 10 6 -0.11 0.05 -0.05 0.01 0.00 0.02 0.08 0.00 0.00 11 1 -0.25 0.05 -0.10 0.07 0.00 0.05 0.18 0.01 0.05 12 6 0.05 -0.05 0.09 0.07 -0.34 0.00 -0.06 -0.03 -0.01 13 6 0.22 0.05 0.24 0.12 -0.04 -0.18 -0.08 -0.01 -0.05 14 6 -0.22 0.05 -0.24 0.12 0.04 -0.18 -0.08 0.01 -0.05 15 6 -0.05 -0.05 -0.09 0.07 0.34 0.00 -0.06 0.03 -0.01 16 6 0.09 -0.07 0.03 -0.08 0.04 0.04 -0.05 0.00 0.06 17 6 -0.09 -0.07 -0.03 -0.08 -0.04 0.04 -0.05 0.00 0.06 18 1 0.19 0.19 0.32 0.04 0.18 -0.07 -0.15 0.01 -0.07 19 1 -0.19 0.19 -0.32 0.04 -0.18 -0.07 -0.15 -0.01 -0.07 20 1 0.18 -0.13 0.06 -0.11 -0.19 -0.20 0.02 -0.02 0.12 21 1 -0.18 -0.13 -0.06 -0.11 0.19 -0.20 0.02 0.02 0.12 22 8 -0.08 -0.07 0.12 0.00 0.38 0.10 0.06 0.02 -0.04 23 8 0.08 -0.07 -0.12 0.00 -0.38 0.10 0.06 -0.02 -0.04 13 14 15 A A A Frequencies -- 477.8559 569.7954 585.8139 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1605 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.02 2 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.08 0.00 0.02 3 1 0.00 0.05 0.00 0.00 0.27 0.00 -0.04 0.00 0.12 4 6 -0.03 0.01 0.00 -0.13 -0.02 -0.05 -0.02 0.00 -0.01 5 1 0.02 0.02 0.03 -0.11 -0.02 -0.05 -0.04 0.00 -0.02 6 6 0.02 0.00 0.02 0.23 -0.01 0.07 0.01 0.00 0.00 7 1 0.05 -0.01 0.04 0.54 0.00 0.19 0.06 0.00 0.02 8 6 0.03 0.01 0.00 0.13 -0.02 0.05 -0.02 0.00 -0.01 9 1 -0.02 0.02 -0.03 0.11 -0.02 0.05 -0.04 0.00 -0.02 10 6 -0.02 0.00 -0.02 -0.23 -0.01 -0.07 0.01 0.00 0.00 11 1 -0.05 -0.01 -0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 12 6 0.15 -0.02 -0.16 -0.04 0.00 -0.01 0.16 0.04 0.14 13 6 0.22 0.06 -0.08 -0.04 -0.06 -0.02 -0.05 0.00 -0.04 14 6 -0.22 0.06 0.08 0.04 -0.06 0.02 -0.05 0.00 -0.04 15 6 -0.15 -0.02 0.16 0.04 0.00 0.01 0.16 -0.04 0.14 16 6 -0.11 -0.05 0.18 0.00 0.05 -0.02 0.03 0.00 -0.01 17 6 0.11 -0.05 -0.18 0.00 0.05 0.02 0.03 0.00 -0.01 18 1 0.32 -0.12 -0.15 -0.09 -0.11 -0.07 -0.19 -0.02 -0.11 19 1 -0.32 -0.12 0.15 0.09 -0.11 0.07 -0.19 0.02 -0.11 20 1 -0.19 0.19 0.32 -0.01 0.06 -0.02 -0.45 0.03 -0.42 21 1 0.19 0.19 -0.32 0.01 0.06 0.02 -0.45 -0.03 -0.42 22 8 0.09 -0.03 -0.11 0.02 0.01 -0.04 -0.04 0.00 -0.04 23 8 -0.09 -0.03 0.11 -0.02 0.01 0.04 -0.04 0.00 -0.04 16 17 18 A A A Frequencies -- 630.0224 761.8217 776.1386 Red. masses -- 5.8629 3.7693 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 2 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 3 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 4 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 5 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 6 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 7 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 8 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 9 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 10 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 11 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 12 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 13 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 14 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 15 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 16 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 17 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 18 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 19 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.33 0.06 20 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 21 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 22 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 23 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.4034 792.6484 808.2598 Red. masses -- 1.9715 6.5843 1.5893 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3749 0.6098 25.4898 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.07 0.00 0.02 0.00 -0.04 0.00 0.04 2 1 -0.06 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.04 3 1 0.19 0.00 -0.24 0.00 0.02 0.00 -0.05 0.00 0.05 4 6 -0.03 -0.08 0.01 0.00 -0.01 -0.01 -0.02 0.06 0.01 5 1 -0.45 -0.04 -0.10 -0.27 0.00 -0.11 -0.30 0.06 -0.16 6 6 0.04 0.00 0.07 0.03 -0.02 -0.01 0.07 0.02 -0.03 7 1 -0.40 0.03 -0.13 -0.01 -0.01 -0.03 -0.36 -0.08 -0.12 8 6 -0.03 0.08 0.01 0.00 -0.01 0.01 -0.02 -0.06 0.01 9 1 -0.45 0.04 -0.10 0.27 0.00 0.11 -0.30 -0.06 -0.16 10 6 0.04 0.00 0.07 -0.03 -0.02 0.01 0.07 -0.02 -0.03 11 1 -0.40 -0.03 -0.13 0.01 -0.01 0.03 -0.36 0.08 -0.12 12 6 0.00 -0.03 0.00 0.32 0.10 0.26 0.00 0.03 -0.02 13 6 -0.07 -0.02 0.05 -0.10 -0.05 -0.11 0.05 0.00 -0.05 14 6 -0.07 0.02 0.05 0.10 -0.05 0.11 0.05 0.00 -0.05 15 6 0.00 0.03 0.00 -0.32 0.10 -0.26 0.00 -0.03 -0.02 16 6 0.05 0.01 -0.06 0.11 -0.07 0.12 -0.03 -0.01 0.08 17 6 0.05 -0.01 -0.06 -0.11 -0.07 -0.12 -0.03 0.01 0.08 18 1 -0.07 -0.05 0.03 -0.12 -0.06 -0.13 0.38 0.08 0.14 19 1 -0.07 0.05 0.03 0.12 -0.06 0.13 0.38 -0.08 0.14 20 1 0.03 0.04 -0.07 0.26 -0.13 0.21 -0.17 -0.04 -0.07 21 1 0.03 -0.04 -0.07 -0.26 -0.13 -0.21 -0.17 0.04 -0.07 22 8 0.00 0.03 0.00 0.08 0.04 0.06 -0.01 -0.04 0.00 23 8 0.00 -0.03 0.00 -0.08 0.04 -0.06 -0.01 0.04 0.00 22 23 24 A A A Frequencies -- 808.5848 849.3937 855.7197 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5148 7.2096 1.9776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.04 0.00 -0.06 0.00 -0.08 0.00 2 1 0.00 0.13 0.00 0.14 0.00 -0.07 0.00 -0.08 0.00 3 1 0.00 -0.18 0.00 0.00 0.00 0.06 0.00 0.13 0.00 4 6 -0.03 -0.09 0.11 -0.01 -0.07 0.00 -0.07 -0.01 0.03 5 1 -0.40 -0.14 -0.32 -0.02 -0.05 0.05 0.57 -0.05 0.21 6 6 -0.01 0.14 0.17 -0.05 0.00 0.00 -0.08 0.06 0.06 7 1 -0.21 0.03 0.17 0.32 0.11 0.05 0.13 0.00 0.20 8 6 0.03 -0.09 -0.11 -0.01 0.07 0.00 0.07 -0.01 -0.03 9 1 0.40 -0.15 0.32 -0.02 0.05 0.05 -0.57 -0.05 -0.21 10 6 0.01 0.14 -0.17 -0.05 0.00 0.00 0.08 0.06 -0.06 11 1 0.21 0.03 -0.17 0.32 -0.11 0.05 -0.13 0.00 -0.20 12 6 0.00 -0.03 0.00 -0.05 -0.01 -0.04 0.02 0.01 0.02 13 6 -0.04 0.06 0.00 -0.02 -0.01 0.01 0.02 -0.02 -0.03 14 6 0.04 0.06 0.00 -0.02 0.01 0.01 -0.02 -0.02 0.03 15 6 0.00 -0.03 0.00 -0.05 0.01 -0.04 -0.02 0.01 -0.02 16 6 -0.01 0.02 0.02 0.06 0.00 0.04 0.03 0.00 -0.01 17 6 0.01 0.02 -0.01 0.06 0.00 0.04 -0.03 0.00 0.01 18 1 0.00 0.14 0.06 0.37 0.07 0.24 -0.09 -0.09 -0.12 19 1 0.00 0.14 -0.06 0.37 -0.07 0.24 0.09 -0.09 0.12 20 1 -0.03 0.08 0.04 -0.28 0.01 -0.26 0.05 -0.04 -0.02 21 1 0.03 0.08 -0.04 -0.28 -0.01 -0.26 -0.05 -0.04 0.02 22 8 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0226 917.3006 931.1903 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0529 IR Inten -- 50.6576 3.7000 3.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.14 0.00 0.02 0.00 -0.02 0.00 2 1 0.14 0.00 -0.06 -0.26 0.00 0.03 0.00 -0.07 0.00 3 1 -0.02 0.00 0.09 0.24 0.00 -0.38 0.00 -0.28 0.00 4 6 -0.01 -0.05 0.01 -0.03 0.13 0.03 0.01 0.04 -0.01 5 1 -0.23 -0.03 -0.04 -0.35 0.20 0.06 -0.13 0.06 -0.04 6 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 0.05 -0.01 0.03 7 1 0.21 0.10 0.01 0.32 -0.12 0.19 -0.29 -0.11 -0.03 8 6 -0.01 0.05 0.01 -0.03 -0.13 0.03 -0.01 0.04 0.01 9 1 -0.23 0.03 -0.04 -0.35 -0.20 0.06 0.13 0.06 0.04 10 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.05 -0.05 -0.01 -0.03 11 1 0.21 -0.10 0.01 0.32 0.12 0.19 0.29 -0.11 0.03 12 6 0.09 0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 -0.02 -0.03 0.01 0.00 0.01 0.13 0.03 -0.08 14 6 0.00 0.02 -0.03 0.01 0.00 0.01 -0.13 0.03 0.08 15 6 0.09 -0.02 0.08 0.00 0.00 -0.01 0.01 0.00 0.00 16 6 -0.08 0.00 -0.04 0.00 0.00 0.01 0.09 0.03 -0.09 17 6 -0.08 0.00 -0.04 0.00 0.00 0.01 -0.09 0.03 0.09 18 1 0.32 0.09 0.18 -0.05 -0.04 -0.04 -0.20 -0.22 -0.38 19 1 0.32 -0.09 0.18 -0.05 0.04 -0.04 0.20 -0.22 0.38 20 1 0.32 -0.02 0.31 -0.02 0.00 -0.01 0.16 -0.12 -0.15 21 1 0.32 0.02 0.31 -0.02 0.00 -0.01 -0.16 -0.12 0.15 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 968.8298 980.3933 984.5645 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2061 6.0753 1.2535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.15 0.00 -0.03 0.00 0.19 2 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 0.22 3 1 0.00 -0.14 0.00 0.00 0.41 0.00 0.08 0.00 -0.22 4 6 0.03 0.00 0.02 0.03 -0.14 0.01 0.04 -0.09 -0.03 5 1 -0.28 0.02 -0.09 0.14 -0.19 -0.08 -0.10 -0.18 -0.46 6 6 -0.10 -0.01 -0.03 0.01 0.02 -0.02 -0.02 0.03 -0.02 7 1 0.58 0.05 0.19 0.02 0.20 -0.16 0.20 0.15 -0.03 8 6 -0.03 0.00 -0.02 -0.03 -0.14 -0.01 0.04 0.09 -0.03 9 1 0.28 0.02 0.09 -0.14 -0.19 0.08 -0.10 0.18 -0.46 10 6 0.10 -0.01 0.03 -0.01 0.02 0.02 -0.02 -0.03 -0.02 11 1 -0.58 0.05 -0.19 -0.02 0.20 0.16 0.20 -0.15 -0.03 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 13 6 0.03 0.02 -0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 14 6 -0.03 0.02 0.03 -0.03 0.01 0.04 0.01 0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 16 6 0.03 0.01 -0.03 0.03 0.01 -0.04 0.00 0.00 0.01 17 6 -0.03 0.01 0.03 -0.03 0.01 0.04 0.00 0.00 0.01 18 1 0.08 -0.02 -0.03 0.06 -0.04 -0.06 -0.04 -0.05 -0.05 19 1 -0.08 -0.02 0.03 -0.06 -0.04 0.06 -0.04 0.05 -0.05 20 1 0.05 -0.03 -0.05 0.07 -0.05 -0.06 -0.01 -0.01 -0.01 21 1 -0.05 -0.03 0.05 -0.07 -0.05 0.06 -0.01 0.01 -0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1691 1017.9260 1029.6388 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0676 1.0574 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.00 -0.03 0.00 0.00 0.01 0.00 2 1 -0.33 0.00 0.11 0.00 -0.23 0.00 0.00 0.04 0.00 3 1 0.17 0.00 -0.31 0.00 0.12 0.00 0.00 -0.03 0.00 4 6 -0.07 0.00 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 5 1 0.38 -0.02 0.16 0.02 0.03 0.09 0.00 -0.01 -0.02 6 6 0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.10 0.00 -0.09 0.01 -0.05 0.02 0.00 0.01 8 6 -0.07 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 9 1 0.38 0.02 0.16 -0.02 0.03 -0.09 0.00 -0.01 0.02 10 6 0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.10 0.00 0.09 0.01 0.05 -0.02 0.00 -0.01 12 6 -0.01 0.00 0.05 0.02 -0.01 -0.01 -0.01 0.00 0.00 13 6 -0.04 0.02 -0.02 -0.02 0.01 -0.07 0.00 0.00 0.01 14 6 -0.04 -0.02 -0.02 0.02 0.01 0.07 0.00 0.00 -0.01 15 6 -0.01 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 0.00 16 6 0.01 0.01 -0.03 0.03 0.02 -0.06 -0.09 -0.01 -0.06 17 6 0.01 -0.01 -0.03 -0.03 0.02 0.06 0.09 -0.01 0.06 18 1 0.21 0.25 0.23 0.58 0.09 0.23 -0.11 -0.02 -0.04 19 1 0.21 -0.25 0.23 -0.58 0.09 -0.23 0.11 -0.02 0.04 20 1 0.02 0.09 0.04 0.18 -0.06 0.01 0.49 0.00 0.48 21 1 0.02 -0.09 0.04 -0.18 -0.06 -0.01 -0.49 0.00 -0.48 22 8 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 23 8 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1082.3463 1099.0041 1109.1329 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9883 0.4687 19.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.03 2 1 0.10 0.00 -0.04 0.00 0.00 0.00 -0.05 0.00 0.04 3 1 -0.05 0.00 0.09 0.00 -0.37 0.00 -0.01 0.00 0.01 4 6 0.05 0.03 0.00 -0.04 -0.04 0.05 -0.02 -0.01 0.03 5 1 -0.12 0.00 -0.24 -0.15 0.08 0.49 -0.11 0.08 0.34 6 6 -0.02 0.01 0.03 0.02 0.03 -0.03 0.03 0.03 -0.05 7 1 0.02 -0.04 0.09 0.05 0.31 -0.24 0.06 0.44 -0.35 8 6 0.05 -0.03 0.00 0.04 -0.04 -0.05 -0.02 0.01 0.03 9 1 -0.12 0.00 -0.24 0.15 0.08 -0.49 -0.11 -0.08 0.34 10 6 -0.02 -0.01 0.03 -0.02 0.03 0.03 0.03 -0.03 -0.05 11 1 0.02 0.04 0.09 -0.05 0.31 0.24 0.06 -0.44 -0.35 12 6 -0.07 -0.01 0.06 0.00 0.00 0.00 -0.02 0.00 0.01 13 6 0.04 0.06 -0.03 0.00 0.00 0.00 0.03 0.01 -0.01 14 6 0.04 -0.06 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.01 15 6 -0.07 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 0.01 16 6 0.04 0.03 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.04 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.17 0.44 0.11 -0.06 -0.01 -0.03 -0.10 0.05 -0.03 19 1 -0.17 -0.44 0.11 0.06 -0.01 0.03 -0.10 -0.05 -0.03 20 1 -0.11 0.35 0.10 -0.01 0.00 0.01 -0.05 0.15 0.05 21 1 -0.11 -0.35 0.10 0.01 0.00 -0.01 -0.05 -0.15 0.05 22 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6444 1145.7210 1165.0070 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0042 1.6971 13.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 -0.01 2 1 0.07 0.00 -0.06 0.00 -0.47 0.00 0.00 0.00 -0.01 3 1 0.07 0.00 -0.10 0.00 0.78 0.00 0.02 0.00 -0.04 4 6 -0.02 0.13 -0.06 0.05 -0.01 0.05 -0.01 0.00 -0.01 5 1 0.27 0.05 -0.29 -0.17 0.03 0.09 0.07 -0.02 -0.04 6 6 -0.03 0.14 0.12 -0.01 0.00 0.00 0.00 0.01 0.01 7 1 -0.01 0.48 -0.11 -0.01 0.11 -0.08 -0.02 -0.05 0.05 8 6 -0.02 -0.13 -0.06 -0.05 -0.01 -0.05 -0.01 0.00 -0.01 9 1 0.27 -0.05 -0.29 0.17 0.03 -0.09 0.07 0.02 -0.04 10 6 -0.03 -0.14 0.12 0.01 0.00 0.00 0.00 -0.01 0.01 11 1 -0.01 -0.48 -0.11 0.01 0.11 0.08 -0.02 0.05 0.05 12 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 13 6 -0.02 0.00 0.00 0.02 0.00 0.02 0.01 -0.05 -0.02 14 6 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.01 0.05 -0.02 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.09 -0.04 0.03 -0.13 -0.04 -0.07 0.18 -0.36 -0.14 19 1 0.09 0.04 0.03 0.13 -0.04 0.07 0.18 0.36 -0.14 20 1 0.04 -0.10 -0.04 0.01 -0.01 -0.01 -0.18 0.47 0.21 21 1 0.04 0.10 -0.04 -0.01 -0.01 0.01 -0.18 -0.47 0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1246.1232 1297.9126 1322.9608 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.06 0.00 2 1 0.00 -0.07 0.00 0.00 -0.82 0.00 0.00 -0.04 0.00 3 1 0.00 0.05 0.00 0.00 -0.37 0.00 0.00 0.03 0.00 4 6 0.01 -0.01 0.01 0.01 -0.06 0.00 0.06 -0.08 -0.10 5 1 -0.01 -0.01 -0.01 0.11 -0.11 -0.12 -0.18 0.09 0.44 6 6 0.00 0.00 0.01 -0.02 -0.01 0.06 0.00 0.07 0.01 7 1 -0.01 0.02 -0.01 0.01 0.15 -0.05 -0.07 -0.37 0.32 8 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.00 -0.06 -0.08 0.10 9 1 0.01 -0.01 0.01 -0.11 -0.11 0.12 0.18 0.09 -0.44 10 6 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.00 0.07 -0.01 11 1 0.01 0.02 0.01 -0.01 0.15 0.05 0.07 -0.37 -0.32 12 6 -0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.29 -0.37 -0.17 -0.02 0.03 0.01 0.00 0.03 0.02 19 1 -0.29 -0.37 0.17 0.02 0.03 -0.01 0.00 0.03 -0.02 20 1 -0.18 0.35 0.21 0.01 -0.02 -0.01 0.00 0.00 0.00 21 1 0.18 0.35 -0.21 -0.01 -0.02 0.01 0.00 0.00 0.00 22 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1237 1391.4270 1392.5044 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2363 0.9479 22.6355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 2 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 3 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 5 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.12 7 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 9 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.12 11 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 12 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 13 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 14 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 15 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 16 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 17 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 18 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 19 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 20 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 21 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 22 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 23 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 46 47 48 A A A Frequencies -- 1409.7075 1464.4825 1497.1433 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2140 4.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.06 0.00 0.05 2 1 0.00 -0.01 0.00 0.20 0.00 -0.05 0.66 0.00 -0.01 3 1 0.00 -0.05 0.00 0.06 0.00 -0.14 0.15 0.00 -0.64 4 6 -0.01 0.00 -0.01 -0.04 0.03 0.13 -0.01 0.02 0.00 5 1 0.02 0.00 0.01 0.12 -0.12 -0.38 0.03 -0.01 -0.09 6 6 0.00 0.00 0.00 0.01 -0.12 -0.04 0.00 -0.10 0.02 7 1 0.00 -0.01 0.01 0.08 0.15 -0.25 0.04 0.08 -0.12 8 6 0.01 0.00 0.01 -0.04 -0.03 0.13 -0.01 -0.02 0.00 9 1 -0.02 0.00 -0.01 0.12 0.12 -0.38 0.03 0.01 -0.09 10 6 0.00 0.00 0.00 0.01 0.12 -0.04 0.00 0.10 0.02 11 1 0.00 -0.01 -0.01 0.08 -0.15 -0.25 0.04 -0.08 -0.12 12 6 0.09 0.00 -0.09 0.02 0.01 -0.01 0.00 -0.01 0.00 13 6 -0.08 0.06 0.10 -0.05 0.24 0.01 0.01 -0.09 -0.01 14 6 0.08 0.06 -0.10 -0.05 -0.24 0.01 0.01 0.09 -0.01 15 6 -0.09 0.00 0.09 0.02 -0.01 -0.01 0.00 0.01 0.00 16 6 0.10 -0.07 -0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 17 6 -0.10 -0.07 0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 18 1 0.06 -0.37 -0.10 0.20 -0.19 -0.16 -0.08 0.08 0.07 19 1 -0.06 -0.37 0.10 0.20 0.19 -0.16 -0.08 -0.08 0.07 20 1 -0.12 0.50 0.16 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.12 0.50 -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1509.0737 1509.5952 1670.3120 Red. masses -- 3.2082 2.0359 7.8221 Frc consts -- 4.3046 2.7336 12.8578 IR Inten -- 15.2190 0.7044 22.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.06 0.00 0.05 0.00 0.00 0.00 2 1 0.00 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.08 0.00 0.10 0.00 -0.52 0.01 0.00 -0.01 4 6 0.06 0.04 -0.18 0.00 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.09 0.17 0.16 -0.06 0.00 0.19 0.01 0.00 0.00 6 6 -0.06 -0.09 0.22 0.01 0.17 -0.03 0.00 0.00 0.00 7 1 0.03 0.50 -0.17 -0.05 -0.17 0.22 0.00 0.00 0.00 8 6 -0.06 0.04 0.18 0.00 0.05 -0.01 0.00 0.00 0.00 9 1 0.09 0.17 -0.16 -0.06 0.00 0.19 0.01 0.00 0.00 10 6 0.06 -0.09 -0.22 0.01 -0.17 -0.03 0.00 0.00 0.00 11 1 -0.03 0.50 0.17 -0.05 0.17 0.22 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.00 13 6 -0.01 0.00 0.00 -0.01 0.10 0.01 0.00 -0.03 0.00 14 6 0.01 0.00 0.00 -0.01 -0.10 0.01 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.53 0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.53 0.05 18 1 0.04 0.00 0.02 0.04 -0.06 -0.07 -0.03 0.02 0.02 19 1 -0.04 0.00 -0.02 0.04 0.06 -0.07 -0.03 -0.02 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 -0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 -0.33 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.12 -0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.12 -0.02 52 53 54 A A A Frequencies -- 1748.6259 1750.6738 3018.9253 Red. masses -- 10.7582 9.9710 1.0716 Frc consts -- 19.3814 18.0052 5.7545 IR Inten -- 397.1850 82.1312 16.0067 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 -0.08 0.00 -0.01 2 1 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 -0.16 3 1 0.00 0.02 0.00 0.00 0.00 -0.02 0.95 0.00 0.26 4 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.04 0.00 0.01 -0.03 -0.01 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.07 0.52 -0.04 -0.07 0.49 -0.04 0.00 0.00 0.00 13 6 0.01 -0.06 -0.01 0.02 -0.08 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.06 0.01 0.02 0.08 -0.01 0.00 0.00 0.00 15 6 0.07 0.52 0.04 -0.07 -0.49 -0.04 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 -0.01 0.16 0.02 0.00 0.00 0.00 17 6 0.00 -0.05 0.00 -0.01 -0.16 0.02 0.00 0.00 0.00 18 1 -0.09 0.18 0.08 -0.11 0.18 0.07 0.00 0.00 0.00 19 1 0.09 0.18 -0.08 -0.10 -0.18 0.07 0.00 0.00 0.00 20 1 -0.08 0.18 0.10 0.11 -0.19 -0.16 0.00 0.00 0.00 21 1 0.08 0.18 -0.10 0.11 0.19 -0.16 0.00 0.00 0.00 22 8 -0.04 -0.33 -0.03 0.04 0.30 0.03 0.00 0.00 0.00 23 8 0.04 -0.33 0.03 0.04 -0.30 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6628 3189.0886 3189.9311 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1149 3.7680 2.1600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.14 0.00 0.02 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 1 0.01 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 -0.01 0.01 14 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.03 0.04 18 1 0.01 0.02 -0.03 -0.24 -0.34 0.55 0.04 0.06 -0.10 19 1 0.01 -0.02 -0.03 0.24 -0.34 -0.55 -0.04 0.06 0.10 20 1 0.00 0.00 0.00 -0.08 -0.07 0.08 -0.40 -0.37 0.43 21 1 0.00 0.00 0.00 0.08 -0.07 -0.08 0.40 -0.37 -0.43 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8769 3208.8172 3220.9592 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6420 IR Inten -- 7.0836 8.2266 0.0193 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 1 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 3 1 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 0.03 -0.01 5 1 0.01 0.04 -0.01 0.00 0.01 0.00 -0.06 -0.39 0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 0.33 0.44 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 9 1 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.06 -0.39 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 11 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 0.33 -0.44 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.03 -0.05 0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.02 -0.03 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 -0.01 -0.03 -0.04 0.04 0.00 0.00 0.00 17 6 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.00 0.00 0.00 18 1 -0.23 -0.34 0.54 -0.06 -0.08 0.13 -0.01 -0.01 0.02 19 1 -0.23 0.34 0.54 -0.06 0.08 0.13 0.01 -0.01 -0.02 20 1 -0.09 -0.09 0.10 0.39 0.36 -0.43 0.00 0.00 0.00 21 1 -0.09 0.09 0.10 0.39 -0.36 -0.43 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3228.7865 3237.0370 3247.0131 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7552 6.6466 3.2339 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 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 5 1 0.09 0.58 -0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 6 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 7 1 0.11 -0.21 -0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 8 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 9 1 0.09 -0.58 -0.14 -0.08 0.55 0.14 0.05 -0.34 -0.09 10 6 -0.01 -0.02 0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 11 1 0.11 0.21 -0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 19 1 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.280351824.844282710.03374 X 0.99941 0.00000 -0.03446 Y 0.00000 1.00000 0.00000 Z 0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.68 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.90 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.79 1625.30 1648.43 1676.18 1792.89 1867.40 1903.44 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.55 4518.71 4588.38 4589.59 4608.22 4616.77 4634.24 4645.50 4657.37 4671.72 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147925D-66 -66.829957 -153.881663 Total V=0 0.312430D+17 16.494752 37.980570 Vib (Bot) 0.156632D-80 -80.805119 -186.060663 Vib (Bot) 1 0.246306D+01 0.391474 0.901403 Vib (Bot) 2 0.202994D+01 0.307483 0.708007 Vib (Bot) 3 0.160688D+01 0.205983 0.474294 Vib (Bot) 4 0.153450D+01 0.185967 0.428205 Vib (Bot) 5 0.108117D+01 0.033894 0.078043 Vib (Bot) 6 0.706692D+00 -0.150770 -0.347160 Vib (Bot) 7 0.674113D+00 -0.171267 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400492 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033147 Vib (Bot) 12 0.350637D+00 -0.455143 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258604D+00 -0.587364 -1.352456 Vib (V=0) 0.330819D+03 2.519590 5.801571 Vib (V=0) 1 0.301329D+01 0.479041 1.103034 Vib (V=0) 2 0.259061D+01 0.413402 0.951894 Vib (V=0) 3 0.218287D+01 0.339028 0.780642 Vib (V=0) 4 0.211391D+01 0.325086 0.748537 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311657 Vib (V=0) 7 0.133930D+01 0.126879 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003341 0.000000203 0.000001782 2 1 0.000001038 0.000000027 -0.000001452 3 1 0.000000633 0.000000034 -0.000000499 4 6 0.000000276 0.000006165 -0.000015428 5 1 -0.000000739 -0.000001249 0.000003910 6 6 0.000006754 0.000004955 -0.000004990 7 1 0.000001175 -0.000000286 0.000000468 8 6 -0.000000161 -0.000006728 -0.000015018 9 1 -0.000000419 0.000001182 0.000003771 10 6 0.000007235 -0.000005002 -0.000006220 11 1 0.000001301 0.000000520 0.000000750 12 6 0.000000475 0.000002118 0.000002918 13 6 -0.000006458 -0.000010906 0.000008851 14 6 -0.000005327 0.000010531 0.000009624 15 6 -0.000000485 -0.000000650 0.000002080 16 6 -0.000002648 0.000003159 0.000002177 17 6 -0.000002828 -0.000003254 0.000002007 18 1 0.000001363 0.000000585 0.000000254 19 1 0.000000802 -0.000000148 0.000000166 20 1 -0.000000301 -0.000000656 0.000000994 21 1 -0.000000341 0.000000541 0.000001011 22 8 0.000001040 -0.000000844 0.000001536 23 8 0.000000955 -0.000000296 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015428 RMS 0.000004439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013453 RMS 0.000003050 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 --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D8 1 -0.57025 -0.57024 0.14771 -0.14771 0.14535 D17 D58 D77 R17 D5 1 -0.14535 -0.11654 0.11654 0.10920 0.10844 Angle between quadratic step and forces= 69.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R7 4.16605 -0.00001 0.00000 0.00023 0.00023 4.16628 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R12 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R15 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R16 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R17 2.66467 0.00001 0.00000 -0.00003 -0.00003 2.66464 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R20 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R21 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R22 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R23 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A2 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A4 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A5 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A6 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A7 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A8 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A9 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A10 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A11 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A12 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A13 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A16 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A17 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A18 1.55568 0.00001 0.00000 0.00004 0.00004 1.55572 A19 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A20 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A21 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A22 1.90025 0.00000 0.00000 0.00000 0.00000 1.90026 A23 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A24 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A25 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A26 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A27 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A28 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A29 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A30 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A31 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A32 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A33 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A34 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A35 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A36 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A37 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A38 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A39 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A40 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A41 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A42 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.01867 0.00000 0.00000 0.00000 0.00000 2.01868 A45 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A46 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A47 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A48 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 D1 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D2 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D3 0.92102 0.00001 0.00000 0.00005 0.00005 0.92108 D4 1.23150 0.00000 0.00000 -0.00003 -0.00003 1.23147 D5 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D6 3.04173 0.00001 0.00000 0.00005 0.00005 3.04178 D7 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D8 0.51167 0.00000 0.00000 -0.00014 -0.00014 0.51153 D9 -1.26847 0.00001 0.00000 0.00004 0.00004 -1.26844 D10 0.88922 0.00000 0.00000 0.00002 0.00002 0.88923 D11 -2.70117 0.00000 0.00000 0.00013 0.00013 -2.70105 D12 -0.92103 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D13 -1.23149 0.00000 0.00000 0.00002 0.00002 -1.23147 D14 1.46131 0.00000 0.00000 0.00014 0.00014 1.46144 D15 -3.04173 -0.00001 0.00000 -0.00004 -0.00004 -3.04178 D16 3.07871 0.00000 0.00000 0.00003 0.00003 3.07874 D17 -0.51168 0.00000 0.00000 0.00014 0.00014 -0.51153 D18 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D19 2.93001 0.00000 0.00000 0.00011 0.00011 2.93013 D20 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D21 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D22 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D23 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D24 1.27542 0.00001 0.00000 0.00008 0.00008 1.27550 D25 2.85071 0.00000 0.00000 -0.00005 -0.00005 2.85067 D26 0.68136 0.00000 0.00000 -0.00002 -0.00002 0.68134 D27 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D28 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D29 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D30 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D31 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D32 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18017 D33 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D36 3.01185 0.00000 0.00000 -0.00002 -0.00002 3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.34080 0.00000 0.00000 -0.00010 -0.00010 0.34071 D39 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D40 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D41 -0.23935 0.00000 0.00000 0.00002 0.00002 -0.23933 D42 -1.27541 -0.00001 0.00000 -0.00009 -0.00009 -1.27550 D43 1.73696 0.00000 0.00000 -0.00011 -0.00011 1.73686 D44 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D45 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D46 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D48 1.26191 0.00000 0.00000 -0.00001 -0.00001 1.26189 D49 -0.73999 0.00000 0.00000 -0.00003 -0.00003 -0.74001 D50 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D51 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D52 -2.99114 0.00000 0.00000 0.00007 0.00007 -2.99107 D53 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D54 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D55 2.86524 0.00000 0.00000 0.00012 0.00012 2.86535 D56 1.40797 0.00000 0.00000 0.00006 0.00006 1.40804 D57 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D58 -0.26902 0.00000 0.00000 0.00012 0.00012 -0.26890 D59 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D60 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D61 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D62 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D65 -1.72463 0.00000 0.00000 0.00004 0.00004 -1.72460 D66 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.66304 0.00000 0.00000 0.00013 0.00013 2.66317 D69 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D70 -2.66305 0.00000 0.00000 -0.00012 -0.00012 -2.66317 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D73 -1.40798 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D74 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D75 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D76 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D77 0.26903 0.00000 0.00000 -0.00013 -0.00013 0.26890 D78 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D79 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D80 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D81 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D84 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.077590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3993 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2046 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4803 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8709 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.138 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.138 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3244 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3244 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5309 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7413 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4775 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1344 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1176 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8633 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7447 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1738 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8766 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4945 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4774 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1342 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1176 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8638 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7447 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8766 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4944 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1739 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5078 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.7773 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7135 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4673 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.761 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6327 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.0366 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8868 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.7609 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4675 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6331 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.7026 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8867 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0367 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5079 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7772 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7136 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9823 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6615 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2792 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9823 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6616 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2791 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7657 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.7708 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.5595 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7268 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.2783 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3969 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3168 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6781 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 50.9483 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7657 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7709 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5592 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7267 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2785 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.3971 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3169 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6779 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8773 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5264 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.7132 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.6905 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5203 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.076 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3338 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0388 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9663 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.3017 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4034 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.3983 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6795 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.6155 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3794 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5667 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5666 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5266 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8772 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6903 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7136 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.0755 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.5206 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0388 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3336 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9664 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.4033 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3019 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3981 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.6154 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6794 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3795 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7492 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0884 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1659 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6709 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.4914 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.4139 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.2281 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.8955 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3611 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5153 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) 0.0 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6047 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8142 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.6047 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5811 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.8139 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.5815 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0004 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.7491 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6711 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.0885 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4914 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1656 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.4143 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2281 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8955 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.361 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5154 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6696 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6696 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|HP814|01- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||TS at B3LYP for endo||0,1|C,-2.385845,0.000003,-0.658617|H ,-2.33058,0.000004,-1.748583|H,-3.451035,0.000001,-0.373832|C,-1.70618 1,-1.154395,0.04286|H,-1.872873,-2.195778,-0.210646|C,-1.376649,-0.699 626,1.331439|H,-1.049073,-1.329272,2.151332|C,-1.706184,1.154402,0.042 863|H,-1.872883,2.195785,-0.210639|C,-1.376653,0.69963,1.331442|H,-1.0 4908,1.329274,2.151337|C,1.111893,-1.460871,-0.25658|C,0.138816,-0.705 039,-1.077069|C,0.138819,0.705041,-1.07707|C,1.111901,1.460867,-0.2565 8|C,1.910099,0.672471,0.721655|C,1.910096,-0.672478,0.721655|H,-0.2207 25,-1.246272,-1.947469|H,-0.220714,1.246273,-1.947473|H,2.531688,1.253 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GORDON Job cpu time: 0 days 0 hours 16 minutes 0.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 15:17:42 2016.