Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3816. 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 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63847 0.7049 1.44803 C -1.02887 1.35686 0.28606 C -1.02773 -1.35653 0.28752 C -0.63804 -0.70303 1.44884 H -0.17724 1.25099 2.26564 H -0.17647 -1.24788 2.26708 C 0.58459 0.69915 -0.96046 H 0.25685 1.41338 -1.6914 C 0.58472 -0.70039 -0.95948 H 0.25813 -1.4153 -1.69029 H -0.87302 -2.42994 0.18619 H -0.87476 2.43022 0.1833 C -2.11853 -0.77207 -0.57793 H -2.05592 -1.15833 -1.61206 H -3.09188 -1.13786 -0.18585 C -2.11911 0.77052 -0.57882 H -2.05674 1.1557 -1.61336 H -3.09281 1.13594 -0.18723 O 1.71104 1.16434 -0.24852 O 1.71177 -1.1642 -0.2475 C 2.36596 0.00052 0.32421 H 2.19926 0.001 1.40934 H 3.41163 0.00067 -0.00793 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3995 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1503 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.529 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1263 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0003 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1108 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2379 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5141 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5575 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1194 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9963 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0961 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2548 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5122 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0424 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1497 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.821 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8587 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.911 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7592 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5867 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2181 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8632 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8959 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9367 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7301 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2095 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5663 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0944 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6427 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8077 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3421 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4155 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2102 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8096 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.093 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6431 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4192 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2057 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3418 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1298 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1318 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4991 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7112 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.716 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0645 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0926 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0521 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.431 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9636 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.004 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5129 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0152 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1396 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1248 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2735 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2573 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6657 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2529 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2779 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3549 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4892 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.98 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9031 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.719 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3219 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8276 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1024 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5004 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3509 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6828 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.08 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7705 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1021 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9382 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0602 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0198 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4577 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5019 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2495 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2811 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6772 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2664 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2642 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3397 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9926 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4768 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9193 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3338 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8147 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7361 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4696 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.321 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1282 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1024 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.749 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7002 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0054 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6308 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0291 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5448 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0915 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4315 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9904 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3733 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0333 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4036 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.2083 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5154 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3645 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5684 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1592 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.006 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9644 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6545 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9742 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0037 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3773 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6439 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3857 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0046 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7568 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2215 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6567 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7769 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.1982 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638471 0.704903 1.448028 2 6 0 -1.028865 1.356855 0.286062 3 6 0 -1.027731 -1.356534 0.287516 4 6 0 -0.638041 -0.703030 1.448842 5 1 0 -0.177235 1.250991 2.265637 6 1 0 -0.176465 -1.247877 2.267079 7 6 0 0.584593 0.699146 -0.960455 8 1 0 0.256853 1.413378 -1.691397 9 6 0 0.584725 -0.700390 -0.959481 10 1 0 0.258135 -1.415301 -1.690291 11 1 0 -0.873016 -2.429939 0.186191 12 1 0 -0.874758 2.430217 0.183305 13 6 0 -2.118527 -0.772069 -0.577929 14 1 0 -2.055924 -1.158333 -1.612061 15 1 0 -3.091884 -1.137865 -0.185852 16 6 0 -2.119114 0.770517 -0.578816 17 1 0 -2.056739 1.155704 -1.613361 18 1 0 -3.092811 1.135942 -0.187226 19 8 0 1.711045 1.164344 -0.248523 20 8 0 1.711771 -1.164196 -0.247499 21 6 0 2.365965 0.000518 0.324213 22 1 0 2.199264 0.000995 1.409341 23 1 0 3.411630 0.000667 -0.007934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388385 0.000000 3 C 2.397464 2.713390 0.000000 4 C 1.407933 2.397483 1.388382 0.000000 5 H 1.086018 2.157591 3.381641 2.167417 0.000000 6 H 2.167405 3.381663 2.157575 1.086012 2.498869 7 C 2.701242 2.142343 2.895314 3.043952 3.360444 8 H 3.340588 2.359366 3.638498 3.891159 3.984083 9 C 3.044200 2.896085 2.141388 2.700960 3.845758 10 H 3.892071 3.639669 2.359794 3.341350 4.790410 11 H 3.387400 3.791315 1.089221 2.152142 4.284560 12 H 2.152223 1.089226 3.791272 3.387456 2.492633 13 C 2.911445 2.542865 1.510109 2.510858 3.993401 14 H 3.852917 3.314195 2.169068 3.403942 4.936685 15 H 3.476290 3.271449 2.128995 2.980378 4.495732 16 C 2.510917 1.510116 2.542832 2.911411 3.477451 17 H 3.403940 2.169054 3.314141 3.852880 4.311408 18 H 2.980543 2.129008 3.271448 3.476267 3.811870 19 O 2.934211 2.798204 3.760726 3.447657 3.145490 20 O 3.448475 3.761844 2.797875 2.934598 3.964508 21 C 3.284167 3.655951 3.655148 3.283873 3.435211 22 H 2.923991 3.677082 3.676258 2.923613 2.818418 23 H 4.361088 4.652276 4.651582 4.360874 4.428587 6 7 8 9 10 6 H 0.000000 7 C 3.845398 0.000000 8 H 4.789528 1.073227 0.000000 9 C 3.360036 1.399536 2.260800 0.000000 10 H 3.984681 2.260558 2.828680 1.073239 0.000000 11 H 2.492498 3.637388 4.424141 2.535530 2.414576 12 H 4.284636 2.536631 2.414335 3.638235 4.425135 13 C 3.477365 3.101235 3.414443 2.730987 2.701781 14 H 4.311393 3.293501 3.459614 2.758369 2.329597 15 H 3.811645 4.182237 4.470967 3.782504 3.682789 16 C 3.993359 2.731442 2.701171 3.101487 3.415332 17 H 4.936643 2.758870 2.329204 3.293930 3.460437 18 H 4.495696 3.783117 3.682357 4.182435 4.471788 19 O 3.963554 1.411436 2.063632 2.291570 3.293055 20 O 3.145718 2.291480 3.293253 1.411477 2.063434 21 C 3.434701 2.304721 3.241483 2.304769 3.241252 22 H 2.817709 2.951357 3.922035 2.951270 3.921938 23 H 4.428202 3.063871 3.844791 3.064036 3.844453 11 12 13 14 15 11 H 0.000000 12 H 4.860157 0.000000 13 C 2.209912 3.518675 0.000000 14 H 2.499993 4.182844 1.105689 0.000000 15 H 2.594465 4.217005 1.111285 1.762868 0.000000 16 C 3.518652 2.209944 1.542586 2.189075 2.177757 17 H 4.182873 2.499894 2.189120 2.314038 2.893055 18 H 4.216923 2.594648 2.177702 2.892920 2.273808 19 O 4.448058 2.911235 4.303931 4.630780 5.326558 20 O 2.910553 4.449217 3.864470 4.007192 4.804123 21 C 4.051811 4.052848 4.639118 4.964393 5.598589 22 H 4.104198 4.105350 4.815619 5.345983 5.642507 23 H 4.929880 4.930761 5.612900 5.814693 6.604817 16 17 18 19 20 16 C 0.000000 17 H 1.105687 0.000000 18 H 1.111289 1.762866 0.000000 19 O 3.864494 4.007375 4.804331 0.000000 20 O 4.304482 4.631326 5.327126 2.328540 0.000000 21 C 4.639428 4.964772 5.599017 1.453079 1.453060 22 H 4.815944 5.346367 5.642977 2.083327 2.083372 23 H 5.613172 5.815029 6.605206 2.074612 2.074564 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097149 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600627 -0.704912 1.452136 2 6 0 0.991021 -1.356864 0.290170 3 6 0 0.989887 1.356525 0.291624 4 6 0 0.600197 0.703021 1.452950 5 1 0 0.139391 -1.251000 2.269745 6 1 0 0.138621 1.247868 2.271187 7 6 0 -0.622437 -0.699155 -0.956347 8 1 0 -0.294697 -1.413387 -1.687289 9 6 0 -0.622569 0.700381 -0.955373 10 1 0 -0.295979 1.415292 -1.686183 11 1 0 0.835172 2.429930 0.190299 12 1 0 0.836914 -2.430226 0.187413 13 6 0 2.080683 0.772060 -0.573821 14 1 0 2.018080 1.158324 -1.607953 15 1 0 3.054040 1.137856 -0.181744 16 6 0 2.081270 -0.770526 -0.574708 17 1 0 2.018895 -1.155713 -1.609253 18 1 0 3.054967 -1.135951 -0.183118 19 8 0 -1.748889 -1.164353 -0.244415 20 8 0 -1.749615 1.164187 -0.243391 21 6 0 -2.403809 -0.000527 0.328321 22 1 0 -2.237108 -0.001004 1.413449 23 1 0 -3.449474 -0.000676 -0.003826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532561 1.0814635 0.9943188 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135020221428 -1.332090770312 2.744139555113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.872757885687 -2.564101549802 0.548342039388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.870615267805 2.563460552321 0.551089701186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.134207811228 1.328517013192 2.745677792185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.263410432073 -2.364047478409 4.289196648895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.261955648291 2.358128683917 4.291921633979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.176235780860 -1.321211467518 -1.807233710598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.556897025341 -2.670914382908 -3.188513909622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.176485053698 1.323528285613 -1.805393117344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.559319308603 2.674514245094 -3.186423872519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.578246420316 4.591902050896 0.359613200771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.581537729371 -4.592461752418 0.354159451151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 3.931920903235 1.458981634778 -1.084364331890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 3.813618425336 2.188914817421 -3.038590597143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.771299107460 2.150235776347 -0.343446178886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.933029983985 -1.456083441717 -1.086040518969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 3.815158269380 -2.183981374043 -3.041047241116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 5.773050605746 -2.146636732804 -0.346042662593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.304921619544 -2.200308147441 -0.461877205360 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.306293276190 2.199994742117 -0.459942125800 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.542540916285 -0.000995661084 0.620436981084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.227521680265 -0.001897080819 2.671031720210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.518561393047 -0.001277102507 -0.007229884775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1409310755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615374872967E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16554 -1.08676 -1.05741 -0.96426 -0.95365 Alpha occ. eigenvalues -- -0.94492 -0.86779 -0.80106 -0.78770 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55262 -0.52880 -0.50293 -0.49927 Alpha occ. eigenvalues -- -0.49384 -0.48623 -0.46380 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29894 Alpha virt. eigenvalues -- 0.01633 0.01786 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16241 0.16808 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20837 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16554 -1.08676 -1.05741 -0.96426 -0.95365 1 1 C 1S 0.07832 0.31889 -0.02260 0.34759 -0.26059 2 1PX -0.00693 0.04180 0.00275 -0.00628 0.03274 3 1PY 0.01521 0.05637 0.01634 0.08243 -0.06037 4 1PZ -0.03267 -0.10645 0.01279 0.00629 -0.00122 5 2 C 1S 0.07844 0.34271 -0.04742 0.07212 -0.02266 6 1PX -0.01941 0.03421 0.01567 -0.03929 0.12760 7 1PY 0.02805 0.10656 0.00217 0.03771 -0.01305 8 1PZ -0.00055 0.01501 0.00396 0.14899 -0.11329 9 3 C 1S 0.07851 0.34283 0.04736 0.07171 -0.02336 10 1PX -0.01942 0.03431 -0.01570 -0.03924 0.12758 11 1PY -0.02806 -0.10654 0.00221 -0.03791 0.01325 12 1PZ -0.00059 0.01490 -0.00398 0.14897 -0.11327 13 4 C 1S 0.07834 0.31893 0.02251 0.34739 -0.26090 14 1PX -0.00693 0.04182 -0.00278 -0.00627 0.03266 15 1PY -0.01516 -0.05619 0.01639 -0.08258 0.06017 16 1PZ -0.03271 -0.10655 -0.01275 0.00628 -0.00100 17 5 H 1S 0.02533 0.09111 -0.01100 0.14491 -0.11096 18 6 H 1S 0.02534 0.09112 0.01098 0.14482 -0.11110 19 7 C 1S 0.29768 0.08222 -0.15940 -0.33985 -0.26056 20 1PX -0.13709 0.09794 0.12174 -0.00279 0.00106 21 1PY 0.07162 0.01745 0.11275 -0.07168 -0.05847 22 1PZ 0.09583 -0.00357 -0.07636 0.05872 0.00779 23 8 H 1S 0.07463 0.05561 -0.06657 -0.15751 -0.09797 24 9 C 1S 0.29766 0.08230 0.15952 -0.33991 -0.26068 25 1PX -0.13707 0.09794 -0.12185 -0.00281 0.00100 26 1PY -0.07181 -0.01737 0.11254 0.07157 0.05838 27 1PZ 0.09566 -0.00354 0.07641 0.05888 0.00789 28 10 H 1S 0.07465 0.05559 0.06661 -0.15760 -0.09811 29 11 H 1S 0.02765 0.10996 0.02649 0.00890 -0.00949 30 12 H 1S 0.02762 0.10990 -0.02649 0.00908 -0.00915 31 13 C 1S 0.05197 0.35857 0.01631 -0.16267 0.36102 32 1PX -0.01963 -0.06176 -0.00806 -0.01089 0.05273 33 1PY -0.00819 -0.05605 0.01026 0.02741 -0.06891 34 1PZ 0.00952 0.05332 0.00312 0.05529 -0.03084 35 14 H 1S 0.02106 0.13602 0.00914 -0.10002 0.16241 36 15 H 1S 0.01688 0.13863 0.00626 -0.06381 0.16919 37 16 C 1S 0.05196 0.35852 -0.01641 -0.16246 0.36140 38 1PX -0.01963 -0.06177 0.00806 -0.01094 0.05257 39 1PY 0.00818 0.05597 0.01025 -0.02760 0.06876 40 1PZ 0.00953 0.05338 -0.00312 0.05530 -0.03068 41 17 H 1S 0.02105 0.13600 -0.00918 -0.09991 0.16259 42 18 H 1S 0.01688 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-0.05538 -0.21927 -0.01726 6 1PX 0.04713 -0.08953 -0.03980 0.04691 0.05523 7 1PY 0.14471 -0.18800 0.24663 0.16935 0.00426 8 1PZ 0.05195 -0.04198 -0.07090 0.13977 0.12714 9 3 C 1S 0.01956 0.00392 -0.05523 0.21926 -0.01727 10 1PX 0.04721 -0.08972 -0.03968 -0.04706 0.05521 11 1PY -0.14479 0.18802 -0.24649 0.16951 -0.00418 12 1PZ 0.05175 -0.04185 -0.07133 -0.13962 0.12711 13 4 C 1S -0.05640 -0.00357 -0.03824 -0.21857 -0.01553 14 1PX 0.08931 -0.15544 0.01924 0.04429 0.08018 15 1PY -0.03104 0.11663 -0.17267 -0.12270 0.05498 16 1PZ -0.16908 0.13719 -0.17121 -0.14093 -0.04033 17 5 H 1S -0.14206 0.14872 -0.16084 0.23334 -0.03042 18 6 H 1S -0.14210 0.14861 -0.16099 -0.23329 -0.03043 19 7 C 1S -0.06104 -0.01203 0.03054 -0.04217 0.04329 20 1PX -0.09794 0.01020 0.16213 -0.12396 -0.17883 21 1PY 0.25547 -0.00621 -0.10680 0.03075 -0.14733 22 1PZ 0.21799 0.18943 0.04893 0.05846 0.02749 23 8 H 1S -0.25944 -0.07166 0.07383 -0.09681 0.02678 24 9 C 1S -0.06100 -0.01201 0.03058 0.04217 0.04328 25 1PX 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0.88914 21 1PY 0.97590 22 1PZ 0.99909 23 8 H 1S 0.82534 24 9 C 1S 1.12970 25 1PX 0.88909 26 1PY 0.97602 27 1PZ 0.99902 28 10 H 1S 0.82538 29 11 H 1S 0.86795 30 12 H 1S 0.86793 31 13 C 1S 1.08632 32 1PX 1.07748 33 1PY 1.00098 34 1PZ 1.09981 35 14 H 1S 0.87073 36 15 H 1S 0.85782 37 16 C 1S 1.08631 38 1PX 1.07751 39 1PY 1.00088 40 1PZ 1.09981 41 17 H 1S 0.87074 42 18 H 1S 0.85783 43 19 O 1S 1.85724 44 1PX 1.45292 45 1PY 1.40157 46 1PZ 1.71410 47 20 O 1S 1.85724 48 1PX 1.45278 49 1PY 1.40146 50 1PZ 1.71446 51 21 C 1S 1.12671 52 1PX 0.96826 53 1PY 0.68782 54 1PZ 1.00376 55 22 H 1S 0.87367 56 23 H 1S 0.87189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856703 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870731 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264511 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857831 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425828 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425938 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786549 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873670 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871895 Mulliken charges: 1 1 C -0.174299 2 C -0.096841 3 C -0.096474 4 C -0.174652 5 H 0.143297 6 H 0.143321 7 C 0.006188 8 H 0.174663 9 C 0.006167 10 H 0.174619 11 H 0.132053 12 H 0.132070 13 C -0.264592 14 H 0.129269 15 H 0.142178 16 C -0.264511 17 H 0.129255 18 H 0.142169 19 O -0.425828 20 O -0.425938 21 C 0.213451 22 H 0.126330 23 H 0.128105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031001 2 C 0.035229 3 C 0.035579 4 C -0.031331 7 C 0.180851 9 C 0.180786 13 C 0.006855 16 C 0.006913 19 O -0.425828 20 O -0.425938 21 C 0.467887 APT charges: 1 1 C -0.174299 2 C -0.096841 3 C -0.096474 4 C -0.174652 5 H 0.143297 6 H 0.143321 7 C 0.006188 8 H 0.174663 9 C 0.006167 10 H 0.174619 11 H 0.132053 12 H 0.132070 13 C -0.264592 14 H 0.129269 15 H 0.142178 16 C -0.264511 17 H 0.129255 18 H 0.142169 19 O -0.425828 20 O -0.425938 21 C 0.213451 22 H 0.126330 23 H 0.128105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031001 2 C 0.035229 3 C 0.035579 4 C -0.031331 7 C 0.180851 9 C 0.180786 13 C 0.006855 16 C 0.006913 19 O -0.425828 20 O -0.425938 21 C 0.467887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1536 Y= 0.0003 Z= -0.8198 Tot= 1.4153 N-N= 3.821409310755D+02 E-N=-6.880749047883D+02 KE=-3.752878211043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165537 -1.023653 2 O -1.086761 -1.118405 3 O -1.057415 -0.868340 4 O -0.964257 -0.969643 5 O -0.953654 -0.967407 6 O -0.944918 -0.984033 7 O -0.867788 -0.803189 8 O -0.801060 -0.735993 9 O -0.787704 -0.817657 10 O -0.765503 -0.794921 11 O -0.658260 -0.633342 12 O -0.634236 -0.606760 13 O -0.621550 -0.602750 14 O -0.602492 -0.640955 15 O -0.583670 -0.555617 16 O -0.567813 -0.543490 17 O -0.552619 -0.507318 18 O -0.528797 -0.499497 19 O -0.502932 -0.527581 20 O -0.499271 -0.494078 21 O -0.493844 -0.487721 22 O -0.486227 -0.342789 23 O -0.463797 -0.415806 24 O -0.461714 -0.470793 25 O -0.443940 -0.403961 26 O -0.429385 -0.448074 27 O -0.423918 -0.445376 28 O -0.388788 -0.382039 29 O -0.308446 -0.370841 30 O -0.298943 -0.302363 31 V 0.016331 -0.300390 32 V 0.017857 -0.285221 33 V 0.061141 -0.190743 34 V 0.083466 -0.151138 35 V 0.089345 -0.257398 36 V 0.113466 -0.133730 37 V 0.143964 -0.214550 38 V 0.148813 -0.227468 39 V 0.162410 -0.160383 40 V 0.168084 -0.153577 41 V 0.173744 -0.219000 42 V 0.184890 -0.270749 43 V 0.185582 -0.196647 44 V 0.188630 -0.267224 45 V 0.192296 -0.245694 46 V 0.199753 -0.226022 47 V 0.207495 -0.259828 48 V 0.208365 -0.240258 49 V 0.212162 -0.257068 50 V 0.217986 -0.270272 51 V 0.219136 -0.261631 52 V 0.227083 -0.263249 53 V 0.230030 -0.261841 54 V 0.236027 -0.243502 55 V 0.239526 -0.246728 56 V 0.241069 -0.215531 Total kinetic energy from orbitals=-3.752878211043D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.156 -0.009 83.076 0.893 0.016 68.605 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 -0.000012669 -0.000058171 0.000016410 2 6 0.000042352 -0.000035412 -0.000060368 3 6 0.000054165 -0.000001157 -0.000103177 4 6 0.000026566 0.000089076 0.000059970 5 1 0.000007208 -0.000003881 -0.000006051 6 1 0.000003612 0.000002695 -0.000001776 7 6 -0.000064172 -0.000044008 0.000082899 8 1 0.000025005 -0.000011475 -0.000006105 9 6 -0.000041279 0.000095866 0.000035802 10 1 -0.000013382 -0.000007356 0.000001095 11 1 -0.000007016 -0.000009613 -0.000000230 12 1 -0.000003933 -0.000011104 0.000001680 13 6 -0.000002939 0.000012903 -0.000009683 14 1 0.000000222 -0.000000261 0.000000455 15 1 -0.000001825 0.000003846 -0.000001980 16 6 0.000001634 -0.000001182 0.000012866 17 1 0.000001748 -0.000004174 -0.000000177 18 1 -0.000000310 0.000001997 -0.000001948 19 8 -0.000017008 -0.000019042 -0.000032060 20 8 0.000002126 0.000008188 0.000016867 21 6 -0.000001223 -0.000007867 -0.000003716 22 1 0.000000900 -0.000000175 0.000000508 23 1 0.000000218 0.000000308 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103177 RMS 0.000030803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080814 RMS 0.000014292 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 --- -0.09680 0.00107 0.00227 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03079 0.03240 0.03297 0.03746 0.04075 Eigenvalues --- 0.04607 0.04631 0.05592 0.05696 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07185 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11472 0.14466 0.20076 Eigenvalues --- 0.23765 0.24410 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26774 0.26809 Eigenvalues --- 0.26986 0.27618 0.28277 0.31241 0.32357 Eigenvalues --- 0.32601 0.34188 0.34683 0.38078 0.42067 Eigenvalues --- 0.49360 0.51799 0.57752 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.59126 -0.59073 0.15938 -0.15668 0.14148 R1 D58 D60 D67 D63 1 0.14140 -0.13930 0.13928 -0.11093 0.11084 RFO step: Lambda0=9.751026329D-08 Lambda=-1.53459906D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025767 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62367 0.00001 0.00000 -0.00007 -0.00007 2.62360 R2 2.66061 -0.00007 0.00000 0.00002 0.00002 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04844 -0.00006 0.00000 -0.00060 -0.00060 4.04784 R5 2.05834 -0.00001 0.00000 -0.00001 -0.00001 2.05833 R6 2.85370 -0.00001 0.00000 -0.00003 -0.00003 2.85367 R7 2.62366 0.00006 0.00000 -0.00006 -0.00006 2.62360 R8 4.04664 -0.00008 0.00000 0.00122 0.00122 4.04785 R9 2.05833 0.00001 0.00000 0.00001 0.00001 2.05833 R10 2.85369 0.00000 0.00000 -0.00002 -0.00002 2.85367 R11 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R12 2.02811 -0.00001 0.00000 0.00002 0.00002 2.02812 R13 2.64474 -0.00008 0.00000 -0.00034 -0.00034 2.64440 R14 2.66723 -0.00003 0.00000 0.00004 0.00004 2.66726 R15 2.02813 0.00001 0.00000 -0.00001 -0.00001 2.02812 R16 2.66730 0.00001 0.00000 -0.00004 -0.00004 2.66726 R17 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91507 -0.00003 0.00000 -0.00005 -0.00005 2.91502 R20 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R21 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74592 -0.00001 0.00000 -0.00003 -0.00003 2.74589 R23 2.74589 -0.00002 0.00000 0.00001 0.00001 2.74589 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09702 0.00000 0.00000 -0.00006 -0.00006 2.09696 A4 1.70220 0.00000 0.00000 0.00007 0.00007 1.70227 A5 2.09660 -0.00001 0.00000 -0.00005 -0.00005 2.09655 A6 2.09440 0.00001 0.00000 0.00009 0.00009 2.09449 A7 1.71236 0.00000 0.00000 -0.00008 -0.00008 1.71227 A8 1.66222 0.00000 0.00000 0.00008 0.00008 1.66230 A9 2.01610 -0.00001 0.00000 -0.00008 -0.00008 2.01603 A10 1.70270 -0.00001 0.00000 -0.00043 -0.00043 1.70227 A11 2.09648 0.00000 0.00000 0.00007 0.00007 2.09655 A12 2.09433 0.00001 0.00000 0.00017 0.00017 2.09450 A13 1.71210 0.00001 0.00000 0.00018 0.00018 1.71227 A14 1.66251 0.00000 0.00000 -0.00021 -0.00021 1.66229 A15 2.01607 -0.00001 0.00000 -0.00004 -0.00004 2.01603 A16 2.06023 -0.00001 0.00000 0.00002 0.00002 2.06025 A17 2.09701 0.00000 0.00000 -0.00005 -0.00005 2.09696 A18 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A19 1.53277 0.00001 0.00000 0.00038 0.00038 1.53314 A20 1.88249 0.00000 0.00000 0.00006 0.00006 1.88255 A21 1.77868 0.00000 0.00000 0.00018 0.00018 1.77887 A22 2.29963 -0.00001 0.00000 -0.00010 -0.00010 2.29953 A23 1.94756 -0.00001 0.00000 -0.00023 -0.00023 1.94733 A24 1.90622 0.00001 0.00000 -0.00002 -0.00002 1.90620 A25 1.88257 0.00002 0.00000 -0.00002 -0.00002 1.88254 A26 1.53407 -0.00001 0.00000 -0.00093 -0.00093 1.53314 A27 1.77913 -0.00001 0.00000 -0.00026 -0.00026 1.77887 A28 2.29912 0.00000 0.00000 0.00041 0.00041 2.29954 A29 1.90606 0.00000 0.00000 0.00013 0.00013 1.90620 A30 1.94720 0.00000 0.00000 0.00013 0.00013 1.94733 A31 1.93896 0.00000 0.00000 -0.00002 -0.00002 1.93894 A32 1.87872 0.00001 0.00000 0.00002 0.00002 1.87874 A33 1.96887 -0.00001 0.00000 0.00003 0.00003 1.96889 A34 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A35 1.92711 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90608 0.00000 0.00000 -0.00003 -0.00003 1.90605 A37 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A38 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A39 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A40 1.92718 -0.00001 0.00000 -0.00005 -0.00005 1.92713 A41 1.90600 0.00001 0.00000 0.00005 0.00005 1.90605 A42 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A43 1.86977 0.00001 0.00000 0.00001 0.00001 1.86977 A44 1.86980 0.00000 0.00000 -0.00003 -0.00003 1.86977 A45 1.85876 -0.00002 0.00000 -0.00003 -0.00003 1.85873 A46 1.89737 0.00000 0.00000 0.00005 0.00005 1.89741 A47 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A48 1.89745 0.00001 0.00000 -0.00004 -0.00004 1.89741 A49 1.88608 0.00000 0.00000 0.00003 0.00003 1.88611 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13608 0.00000 0.00000 -0.00018 -0.00018 -1.13626 D2 -2.95052 0.00000 0.00000 -0.00011 -0.00011 -2.95063 D3 0.61839 0.00001 0.00000 -0.00002 -0.00002 0.61837 D4 1.81451 0.00000 0.00000 -0.00056 -0.00056 1.81394 D5 0.00007 0.00000 0.00000 -0.00050 -0.00050 -0.00043 D6 -2.71421 0.00000 0.00000 -0.00040 -0.00040 -2.71462 D7 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D8 2.95204 0.00000 0.00000 -0.00037 -0.00037 2.95167 D9 -2.95178 0.00001 0.00000 0.00011 0.00011 -2.95167 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.95438 0.00001 0.00000 0.00007 0.00007 -2.95431 D12 0.99933 0.00001 0.00000 0.00000 0.00000 0.99933 D13 -1.00646 0.00000 0.00000 -0.00008 -0.00008 -1.00654 D14 -0.82472 0.00000 0.00000 0.00002 0.00002 -0.82470 D15 3.12899 0.00000 0.00000 -0.00005 -0.00005 3.12894 D16 1.12320 0.00000 0.00000 -0.00013 -0.00013 1.12307 D17 1.21281 -0.00001 0.00000 -0.00006 -0.00006 1.21276 D18 -1.11666 0.00000 0.00000 -0.00012 -0.00012 -1.11678 D19 -3.12245 -0.00001 0.00000 -0.00021 -0.00021 -3.12265 D20 -0.58851 -0.00001 0.00000 0.00009 0.00009 -0.58842 D21 -2.76324 0.00000 0.00000 0.00015 0.00015 -2.76309 D22 1.51543 0.00000 0.00000 0.00015 0.00015 1.51558 D23 1.18861 -0.00001 0.00000 0.00024 0.00024 1.18885 D24 -0.98612 0.00000 0.00000 0.00030 0.00030 -0.98582 D25 -2.99064 0.00000 0.00000 0.00030 0.00030 -2.99033 D26 2.96152 0.00000 0.00000 0.00017 0.00017 2.96170 D27 0.78679 0.00000 0.00000 0.00024 0.00024 0.78703 D28 -1.21773 0.00000 0.00000 0.00024 0.00024 -1.21749 D29 1.13625 0.00000 0.00000 0.00001 0.00001 1.13626 D30 -1.81406 0.00000 0.00000 0.00012 0.00012 -1.81394 D31 2.95066 0.00000 0.00000 -0.00003 -0.00003 2.95063 D32 0.00035 0.00000 0.00000 0.00008 0.00008 0.00043 D33 -0.61885 0.00000 0.00000 0.00049 0.00049 -0.61837 D34 2.71402 0.00000 0.00000 0.00060 0.00060 2.71462 D35 -0.99919 0.00000 0.00000 -0.00014 -0.00014 -0.99933 D36 2.95451 0.00000 0.00000 -0.00020 -0.00020 2.95431 D37 1.00666 0.00000 0.00000 -0.00012 -0.00012 1.00654 D38 -3.12879 0.00000 0.00000 -0.00015 -0.00015 -3.12894 D39 0.82492 0.00000 0.00000 -0.00021 -0.00021 0.82470 D40 -1.12294 0.00000 0.00000 -0.00013 -0.00013 -1.12307 D41 1.11688 0.00000 0.00000 -0.00010 -0.00010 1.11678 D42 -1.21260 0.00000 0.00000 -0.00016 -0.00016 -1.21276 D43 3.12273 0.00001 0.00000 -0.00008 -0.00008 3.12265 D44 2.76345 0.00000 0.00000 -0.00036 -0.00036 2.76308 D45 -1.51520 0.00000 0.00000 -0.00038 -0.00038 -1.51558 D46 0.58881 0.00000 0.00000 -0.00039 -0.00039 0.58842 D47 0.98558 0.00001 0.00000 0.00024 0.00024 0.98582 D48 2.99012 0.00001 0.00000 0.00022 0.00022 2.99033 D49 -1.18906 0.00001 0.00000 0.00021 0.00021 -1.18885 D50 -0.78719 0.00000 0.00000 0.00016 0.00016 -0.78703 D51 1.21735 0.00000 0.00000 0.00014 0.00014 1.21749 D52 -2.96183 0.00000 0.00000 0.00013 0.00013 -2.96169 D53 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 D54 1.80870 0.00000 0.00000 -0.00105 -0.00105 1.80765 D55 -1.92037 0.00000 0.00000 0.00035 0.00035 -1.92002 D56 -1.80720 -0.00001 0.00000 -0.00046 -0.00045 -1.80765 D57 0.00160 -0.00001 0.00000 -0.00160 -0.00160 0.00000 D58 2.55571 -0.00001 0.00000 -0.00020 -0.00020 2.55551 D59 1.91969 0.00001 0.00000 0.00033 0.00033 1.92002 D60 -2.55470 0.00000 0.00000 -0.00082 -0.00082 -2.55552 D61 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D62 1.89200 0.00000 0.00000 -0.00010 -0.00010 1.89190 D63 -2.77871 0.00000 0.00000 0.00034 0.00034 -2.77837 D64 -0.09626 -0.00001 0.00000 -0.00025 -0.00025 -0.09651 D65 -1.89132 -0.00002 0.00000 -0.00058 -0.00058 -1.89190 D66 0.09719 0.00000 0.00000 -0.00068 -0.00068 0.09651 D67 2.77785 0.00000 0.00000 0.00052 0.00052 2.77838 D68 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D69 2.18104 0.00000 0.00000 0.00007 0.00007 2.18111 D70 -2.08837 0.00000 0.00000 0.00006 0.00006 -2.08830 D71 -2.18121 0.00000 0.00000 0.00010 0.00010 -2.18111 D72 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D73 2.01371 0.00000 0.00000 0.00006 0.00006 2.01377 D74 2.08818 0.00000 0.00000 0.00013 0.00013 2.08831 D75 -2.01386 0.00000 0.00000 0.00009 0.00009 -2.01377 D76 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D77 0.15284 0.00000 0.00000 -0.00018 -0.00018 0.15266 D78 -1.88882 0.00000 0.00000 -0.00014 -0.00014 -1.88896 D79 2.17567 0.00000 0.00000 -0.00016 -0.00016 2.17551 D80 -0.15319 0.00000 0.00000 0.00053 0.00053 -0.15266 D81 1.88842 0.00000 0.00000 0.00055 0.00055 1.88896 D82 -2.17605 0.00001 0.00000 0.00054 0.00054 -2.17551 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.797477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1423 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0001 ! ! R8 R(3,9) 2.1414 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3995 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.4114 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.889 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1503 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.529 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1263 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0003 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1108 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2379 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5141 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5575 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1194 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9963 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0961 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2548 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5122 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0424 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1497 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8882 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.821 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8587 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.911 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7592 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5867 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2181 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8632 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8959 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.9367 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7301 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2095 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5663 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0944 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6427 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8077 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3421 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4155 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2102 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8096 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.093 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6431 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4192 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2057 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3418 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1298 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1318 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4991 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7112 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.067 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.716 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0645 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3557 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.0926 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0521 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.431 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9636 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.004 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5129 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0152 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1396 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1248 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2735 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2573 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6657 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2529 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2779 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3549 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4892 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.98 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9031 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.719 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3219 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8276 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1024 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.5004 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3509 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6828 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.08 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7705 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1021 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9382 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0602 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0198 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4577 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5019 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2495 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2811 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6772 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2664 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2642 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3397 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9926 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4768 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9193 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3338 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8147 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7361 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4696 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.321 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1282 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1024 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.749 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7002 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0054 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.6308 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0291 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5448 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0915 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4315 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9904 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.3733 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0333 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.4036 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.2083 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5154 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.3645 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5684 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1592 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.006 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9644 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6545 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9742 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0037 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3773 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6439 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3857 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0046 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7568 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2215 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6567 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.1982 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.6784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638471 0.704903 1.448028 2 6 0 -1.028865 1.356855 0.286062 3 6 0 -1.027731 -1.356534 0.287516 4 6 0 -0.638041 -0.703030 1.448842 5 1 0 -0.177235 1.250991 2.265637 6 1 0 -0.176465 -1.247877 2.267079 7 6 0 0.584593 0.699146 -0.960455 8 1 0 0.256853 1.413378 -1.691397 9 6 0 0.584725 -0.700390 -0.959481 10 1 0 0.258135 -1.415301 -1.690291 11 1 0 -0.873016 -2.429939 0.186191 12 1 0 -0.874758 2.430217 0.183305 13 6 0 -2.118527 -0.772069 -0.577929 14 1 0 -2.055924 -1.158333 -1.612061 15 1 0 -3.091884 -1.137865 -0.185852 16 6 0 -2.119114 0.770517 -0.578816 17 1 0 -2.056739 1.155704 -1.613361 18 1 0 -3.092811 1.135942 -0.187226 19 8 0 1.711045 1.164344 -0.248523 20 8 0 1.711771 -1.164196 -0.247499 21 6 0 2.365965 0.000518 0.324213 22 1 0 2.199264 0.000995 1.409341 23 1 0 3.411630 0.000667 -0.007934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388385 0.000000 3 C 2.397464 2.713390 0.000000 4 C 1.407933 2.397483 1.388382 0.000000 5 H 1.086018 2.157591 3.381641 2.167417 0.000000 6 H 2.167405 3.381663 2.157575 1.086012 2.498869 7 C 2.701242 2.142343 2.895314 3.043952 3.360444 8 H 3.340588 2.359366 3.638498 3.891159 3.984083 9 C 3.044200 2.896085 2.141388 2.700960 3.845758 10 H 3.892071 3.639669 2.359794 3.341350 4.790410 11 H 3.387400 3.791315 1.089221 2.152142 4.284560 12 H 2.152223 1.089226 3.791272 3.387456 2.492633 13 C 2.911445 2.542865 1.510109 2.510858 3.993401 14 H 3.852917 3.314195 2.169068 3.403942 4.936685 15 H 3.476290 3.271449 2.128995 2.980378 4.495732 16 C 2.510917 1.510116 2.542832 2.911411 3.477451 17 H 3.403940 2.169054 3.314141 3.852880 4.311408 18 H 2.980543 2.129008 3.271448 3.476267 3.811870 19 O 2.934211 2.798204 3.760726 3.447657 3.145490 20 O 3.448475 3.761844 2.797875 2.934598 3.964508 21 C 3.284167 3.655951 3.655148 3.283873 3.435211 22 H 2.923991 3.677082 3.676258 2.923613 2.818418 23 H 4.361088 4.652276 4.651582 4.360874 4.428587 6 7 8 9 10 6 H 0.000000 7 C 3.845398 0.000000 8 H 4.789528 1.073227 0.000000 9 C 3.360036 1.399536 2.260800 0.000000 10 H 3.984681 2.260558 2.828680 1.073239 0.000000 11 H 2.492498 3.637388 4.424141 2.535530 2.414576 12 H 4.284636 2.536631 2.414335 3.638235 4.425135 13 C 3.477365 3.101235 3.414443 2.730987 2.701781 14 H 4.311393 3.293501 3.459614 2.758369 2.329597 15 H 3.811645 4.182237 4.470967 3.782504 3.682789 16 C 3.993359 2.731442 2.701171 3.101487 3.415332 17 H 4.936643 2.758870 2.329204 3.293930 3.460437 18 H 4.495696 3.783117 3.682357 4.182435 4.471788 19 O 3.963554 1.411436 2.063632 2.291570 3.293055 20 O 3.145718 2.291480 3.293253 1.411477 2.063434 21 C 3.434701 2.304721 3.241483 2.304769 3.241252 22 H 2.817709 2.951357 3.922035 2.951270 3.921938 23 H 4.428202 3.063871 3.844791 3.064036 3.844453 11 12 13 14 15 11 H 0.000000 12 H 4.860157 0.000000 13 C 2.209912 3.518675 0.000000 14 H 2.499993 4.182844 1.105689 0.000000 15 H 2.594465 4.217005 1.111285 1.762868 0.000000 16 C 3.518652 2.209944 1.542586 2.189075 2.177757 17 H 4.182873 2.499894 2.189120 2.314038 2.893055 18 H 4.216923 2.594648 2.177702 2.892920 2.273808 19 O 4.448058 2.911235 4.303931 4.630780 5.326558 20 O 2.910553 4.449217 3.864470 4.007192 4.804123 21 C 4.051811 4.052848 4.639118 4.964393 5.598589 22 H 4.104198 4.105350 4.815619 5.345983 5.642507 23 H 4.929880 4.930761 5.612900 5.814693 6.604817 16 17 18 19 20 16 C 0.000000 17 H 1.105687 0.000000 18 H 1.111289 1.762866 0.000000 19 O 3.864494 4.007375 4.804331 0.000000 20 O 4.304482 4.631326 5.327126 2.328540 0.000000 21 C 4.639428 4.964772 5.599017 1.453079 1.453060 22 H 4.815944 5.346367 5.642977 2.083327 2.083372 23 H 5.613172 5.815029 6.605206 2.074612 2.074564 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097149 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600627 -0.704912 1.452136 2 6 0 0.991021 -1.356864 0.290170 3 6 0 0.989887 1.356525 0.291624 4 6 0 0.600197 0.703021 1.452950 5 1 0 0.139391 -1.251000 2.269745 6 1 0 0.138621 1.247868 2.271187 7 6 0 -0.622437 -0.699155 -0.956347 8 1 0 -0.294697 -1.413387 -1.687289 9 6 0 -0.622569 0.700381 -0.955373 10 1 0 -0.295979 1.415292 -1.686183 11 1 0 0.835172 2.429930 0.190299 12 1 0 0.836914 -2.430226 0.187413 13 6 0 2.080683 0.772060 -0.573821 14 1 0 2.018080 1.158324 -1.607953 15 1 0 3.054040 1.137856 -0.181744 16 6 0 2.081270 -0.770526 -0.574708 17 1 0 2.018895 -1.155713 -1.609253 18 1 0 3.054967 -1.135951 -0.183118 19 8 0 -1.748889 -1.164353 -0.244415 20 8 0 -1.749615 1.164187 -0.243391 21 6 0 -2.403809 -0.000527 0.328321 22 1 0 -2.237108 -0.001004 1.413449 23 1 0 -3.449474 -0.000676 -0.003826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532561 1.0814635 0.9943188 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C9H12O2|YHW14|09-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.63847114,0.7 0490348,1.44802756|C,-1.02886514,1.35685548,0.28606156|C,-1.02773114,- 1.35653352,0.28751556|C,-0.63804114,-0.70302952,1.44884156|H,-0.177235 14,1.25099148,2.26563656|H,-0.17646514,-1.24787652,2.26707856|C,0.5845 9286,0.69914648,-0.96045544|H,0.25685286,1.41337848,-1.69139744|C,0.58 472486,-0.70038952,-0.95948144|H,0.25813486,-1.41530052,-1.69029144|H, -0.87301614,-2.42993852,0.18619056|H,-0.87475814,2.43021748,0.18330456 |C,-2.11852714,-0.77206852,-0.57792944|H,-2.05592414,-1.15833252,-1.61 206144|H,-3.09188414,-1.13786452,-0.18585244|C,-2.11911414,0.77051748, -0.57881644|H,-2.05673914,1.15570448,-1.61336144|H,-3.09281114,1.13594 248,-0.18722644|O,1.71104486,1.16434448,-0.24852344|O,1.71177086,-1.16 419552,-0.24749944|C,2.36596486,0.00051848,0.32421256|H,2.19926386,0.0 0099548,1.40934056|H,3.41162986,0.00066748,-0.00793444||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0061537|RMSD=4.895e-009|RMSF=3.080e-005|Dip ole=-0.4538803,-0.0001031,-0.3225523|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X (C9H12O2)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:30:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.63847114,0.70490348,1.44802756 C,0,-1.02886514,1.35685548,0.28606156 C,0,-1.02773114,-1.35653352,0.28751556 C,0,-0.63804114,-0.70302952,1.44884156 H,0,-0.17723514,1.25099148,2.26563656 H,0,-0.17646514,-1.24787652,2.26707856 C,0,0.58459286,0.69914648,-0.96045544 H,0,0.25685286,1.41337848,-1.69139744 C,0,0.58472486,-0.70038952,-0.95948144 H,0,0.25813486,-1.41530052,-1.69029144 H,0,-0.87301614,-2.42993852,0.18619056 H,0,-0.87475814,2.43021748,0.18330456 C,0,-2.11852714,-0.77206852,-0.57792944 H,0,-2.05592414,-1.15833252,-1.61206144 H,0,-3.09188414,-1.13786452,-0.18585244 C,0,-2.11911414,0.77051748,-0.57881644 H,0,-2.05673914,1.15570448,-1.61336144 H,0,-3.09281114,1.13594248,-0.18722644 O,0,1.71104486,1.16434448,-0.24852344 O,0,1.71177086,-1.16419552,-0.24749944 C,0,2.36596486,0.00051848,0.32421256 H,0,2.19926386,0.00099548,1.40934056 H,0,3.41162986,0.00066748,-0.00793444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3995 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1503 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.529 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1263 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0003 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1108 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2379 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5141 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5575 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1194 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9963 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0961 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2548 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5122 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0424 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1497 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8882 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.821 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8587 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.911 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7592 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5867 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2181 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8632 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8959 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9367 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7301 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2095 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5663 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0944 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6427 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8077 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3421 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4155 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2102 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8096 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.093 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6431 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4192 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2057 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3418 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1298 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1318 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4991 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7112 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.716 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0645 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0926 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0521 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.431 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9636 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.004 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5129 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0152 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1396 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1248 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2735 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2573 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6657 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2529 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2779 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3549 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4892 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.98 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9031 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.719 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3219 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8276 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1024 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5004 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3509 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6828 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.08 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7705 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1021 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9382 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0602 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0198 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4577 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5019 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2495 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2811 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6772 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2664 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2642 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3397 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9926 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4768 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9193 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3338 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8147 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7361 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4696 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.321 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1282 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1024 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.749 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7002 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0054 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.6308 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0291 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5448 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0915 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4315 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9904 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.3733 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0333 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4036 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.2083 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5154 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3645 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5684 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1592 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.006 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9644 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6545 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9742 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0037 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3773 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6439 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3857 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0046 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7568 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2215 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6567 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7769 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.1982 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638471 0.704903 1.448028 2 6 0 -1.028865 1.356855 0.286062 3 6 0 -1.027731 -1.356534 0.287516 4 6 0 -0.638041 -0.703030 1.448842 5 1 0 -0.177235 1.250991 2.265637 6 1 0 -0.176465 -1.247877 2.267079 7 6 0 0.584593 0.699146 -0.960455 8 1 0 0.256853 1.413378 -1.691397 9 6 0 0.584725 -0.700390 -0.959481 10 1 0 0.258135 -1.415301 -1.690291 11 1 0 -0.873016 -2.429939 0.186191 12 1 0 -0.874758 2.430217 0.183305 13 6 0 -2.118527 -0.772069 -0.577929 14 1 0 -2.055924 -1.158333 -1.612061 15 1 0 -3.091884 -1.137865 -0.185852 16 6 0 -2.119114 0.770517 -0.578816 17 1 0 -2.056739 1.155704 -1.613361 18 1 0 -3.092811 1.135942 -0.187226 19 8 0 1.711045 1.164344 -0.248523 20 8 0 1.711771 -1.164196 -0.247499 21 6 0 2.365965 0.000518 0.324213 22 1 0 2.199264 0.000995 1.409341 23 1 0 3.411630 0.000667 -0.007934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388385 0.000000 3 C 2.397464 2.713390 0.000000 4 C 1.407933 2.397483 1.388382 0.000000 5 H 1.086018 2.157591 3.381641 2.167417 0.000000 6 H 2.167405 3.381663 2.157575 1.086012 2.498869 7 C 2.701242 2.142343 2.895314 3.043952 3.360444 8 H 3.340588 2.359366 3.638498 3.891159 3.984083 9 C 3.044200 2.896085 2.141388 2.700960 3.845758 10 H 3.892071 3.639669 2.359794 3.341350 4.790410 11 H 3.387400 3.791315 1.089221 2.152142 4.284560 12 H 2.152223 1.089226 3.791272 3.387456 2.492633 13 C 2.911445 2.542865 1.510109 2.510858 3.993401 14 H 3.852917 3.314195 2.169068 3.403942 4.936685 15 H 3.476290 3.271449 2.128995 2.980378 4.495732 16 C 2.510917 1.510116 2.542832 2.911411 3.477451 17 H 3.403940 2.169054 3.314141 3.852880 4.311408 18 H 2.980543 2.129008 3.271448 3.476267 3.811870 19 O 2.934211 2.798204 3.760726 3.447657 3.145490 20 O 3.448475 3.761844 2.797875 2.934598 3.964508 21 C 3.284167 3.655951 3.655148 3.283873 3.435211 22 H 2.923991 3.677082 3.676258 2.923613 2.818418 23 H 4.361088 4.652276 4.651582 4.360874 4.428587 6 7 8 9 10 6 H 0.000000 7 C 3.845398 0.000000 8 H 4.789528 1.073227 0.000000 9 C 3.360036 1.399536 2.260800 0.000000 10 H 3.984681 2.260558 2.828680 1.073239 0.000000 11 H 2.492498 3.637388 4.424141 2.535530 2.414576 12 H 4.284636 2.536631 2.414335 3.638235 4.425135 13 C 3.477365 3.101235 3.414443 2.730987 2.701781 14 H 4.311393 3.293501 3.459614 2.758369 2.329597 15 H 3.811645 4.182237 4.470967 3.782504 3.682789 16 C 3.993359 2.731442 2.701171 3.101487 3.415332 17 H 4.936643 2.758870 2.329204 3.293930 3.460437 18 H 4.495696 3.783117 3.682357 4.182435 4.471788 19 O 3.963554 1.411436 2.063632 2.291570 3.293055 20 O 3.145718 2.291480 3.293253 1.411477 2.063434 21 C 3.434701 2.304721 3.241483 2.304769 3.241252 22 H 2.817709 2.951357 3.922035 2.951270 3.921938 23 H 4.428202 3.063871 3.844791 3.064036 3.844453 11 12 13 14 15 11 H 0.000000 12 H 4.860157 0.000000 13 C 2.209912 3.518675 0.000000 14 H 2.499993 4.182844 1.105689 0.000000 15 H 2.594465 4.217005 1.111285 1.762868 0.000000 16 C 3.518652 2.209944 1.542586 2.189075 2.177757 17 H 4.182873 2.499894 2.189120 2.314038 2.893055 18 H 4.216923 2.594648 2.177702 2.892920 2.273808 19 O 4.448058 2.911235 4.303931 4.630780 5.326558 20 O 2.910553 4.449217 3.864470 4.007192 4.804123 21 C 4.051811 4.052848 4.639118 4.964393 5.598589 22 H 4.104198 4.105350 4.815619 5.345983 5.642507 23 H 4.929880 4.930761 5.612900 5.814693 6.604817 16 17 18 19 20 16 C 0.000000 17 H 1.105687 0.000000 18 H 1.111289 1.762866 0.000000 19 O 3.864494 4.007375 4.804331 0.000000 20 O 4.304482 4.631326 5.327126 2.328540 0.000000 21 C 4.639428 4.964772 5.599017 1.453079 1.453060 22 H 4.815944 5.346367 5.642977 2.083327 2.083372 23 H 5.613172 5.815029 6.605206 2.074612 2.074564 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097149 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600627 -0.704912 1.452136 2 6 0 0.991021 -1.356864 0.290170 3 6 0 0.989887 1.356525 0.291624 4 6 0 0.600197 0.703021 1.452950 5 1 0 0.139391 -1.251000 2.269745 6 1 0 0.138621 1.247868 2.271187 7 6 0 -0.622437 -0.699155 -0.956347 8 1 0 -0.294697 -1.413387 -1.687289 9 6 0 -0.622569 0.700381 -0.955373 10 1 0 -0.295979 1.415292 -1.686183 11 1 0 0.835172 2.429930 0.190299 12 1 0 0.836914 -2.430226 0.187413 13 6 0 2.080683 0.772060 -0.573821 14 1 0 2.018080 1.158324 -1.607953 15 1 0 3.054040 1.137856 -0.181744 16 6 0 2.081270 -0.770526 -0.574708 17 1 0 2.018895 -1.155713 -1.609253 18 1 0 3.054967 -1.135951 -0.183118 19 8 0 -1.748889 -1.164353 -0.244415 20 8 0 -1.749615 1.164187 -0.243391 21 6 0 -2.403809 -0.000527 0.328321 22 1 0 -2.237108 -0.001004 1.413449 23 1 0 -3.449474 -0.000676 -0.003826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532561 1.0814635 0.9943188 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135020221428 -1.332090770312 2.744139555113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.872757885687 -2.564101549802 0.548342039388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.870615267805 2.563460552321 0.551089701186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.134207811228 1.328517013192 2.745677792185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.263410432073 -2.364047478409 4.289196648895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.261955648291 2.358128683917 4.291921633979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.176235780860 -1.321211467518 -1.807233710598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.556897025341 -2.670914382908 -3.188513909622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -1.176485053698 1.323528285613 -1.805393117344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.559319308603 2.674514245094 -3.186423872519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.578246420316 4.591902050896 0.359613200771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.581537729371 -4.592461752418 0.354159451151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 3.931920903235 1.458981634778 -1.084364331890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 3.813618425336 2.188914817421 -3.038590597143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 5.771299107460 2.150235776347 -0.343446178886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.933029983985 -1.456083441717 -1.086040518969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 3.815158269380 -2.183981374043 -3.041047241116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 5.773050605746 -2.146636732804 -0.346042662593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.304921619544 -2.200308147441 -0.461877205360 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.306293276190 2.199994742117 -0.459942125800 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.542540916284 -0.000995661084 0.620436981084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.227521680265 -0.001897080819 2.671031720210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.518561393047 -0.001277102507 -0.007229884775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1409310755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615374873473E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.32D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.26D-06 Max=5.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.90D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.27D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.37D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.48D-09 Max=1.24D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=2.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16554 -1.08676 -1.05741 -0.96426 -0.95365 Alpha occ. eigenvalues -- -0.94492 -0.86779 -0.80106 -0.78770 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55262 -0.52880 -0.50293 -0.49927 Alpha occ. eigenvalues -- -0.49384 -0.48623 -0.46380 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29894 Alpha virt. eigenvalues -- 0.01633 0.01786 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16241 0.16808 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20837 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16554 -1.08676 -1.05741 -0.96426 -0.95365 1 1 C 1S 0.07832 0.31889 -0.02260 0.34759 -0.26059 2 1PX -0.00693 0.04180 0.00275 -0.00628 0.03274 3 1PY 0.01521 0.05637 0.01634 0.08243 -0.06037 4 1PZ -0.03267 -0.10645 0.01279 0.00629 -0.00122 5 2 C 1S 0.07844 0.34271 -0.04742 0.07212 -0.02266 6 1PX -0.01941 0.03421 0.01567 -0.03929 0.12760 7 1PY 0.02805 0.10656 0.00217 0.03771 -0.01305 8 1PZ -0.00055 0.01501 0.00396 0.14899 -0.11329 9 3 C 1S 0.07851 0.34283 0.04736 0.07171 -0.02336 10 1PX -0.01942 0.03431 -0.01570 -0.03924 0.12758 11 1PY -0.02806 -0.10654 0.00221 -0.03791 0.01325 12 1PZ -0.00059 0.01490 -0.00398 0.14897 -0.11327 13 4 C 1S 0.07834 0.31893 0.02251 0.34739 -0.26090 14 1PX -0.00693 0.04182 -0.00278 -0.00627 0.03266 15 1PY -0.01516 -0.05619 0.01639 -0.08258 0.06017 16 1PZ -0.03271 -0.10655 -0.01275 0.00628 -0.00100 17 5 H 1S 0.02533 0.09111 -0.01100 0.14491 -0.11096 18 6 H 1S 0.02534 0.09112 0.01098 0.14482 -0.11110 19 7 C 1S 0.29768 0.08222 -0.15940 -0.33985 -0.26056 20 1PX -0.13709 0.09794 0.12174 -0.00279 0.00106 21 1PY 0.07162 0.01745 0.11275 -0.07168 -0.05847 22 1PZ 0.09583 -0.00357 -0.07636 0.05872 0.00779 23 8 H 1S 0.07463 0.05561 -0.06657 -0.15751 -0.09797 24 9 C 1S 0.29766 0.08230 0.15952 -0.33991 -0.26068 25 1PX -0.13707 0.09794 -0.12185 -0.00281 0.00100 26 1PY -0.07181 -0.01737 0.11254 0.07157 0.05838 27 1PZ 0.09566 -0.00354 0.07641 0.05888 0.00789 28 10 H 1S 0.07465 0.05559 0.06661 -0.15760 -0.09811 29 11 H 1S 0.02765 0.10996 0.02649 0.00890 -0.00949 30 12 H 1S 0.02762 0.10990 -0.02649 0.00908 -0.00915 31 13 C 1S 0.05197 0.35857 0.01631 -0.16267 0.36102 32 1PX -0.01963 -0.06176 -0.00806 -0.01089 0.05273 33 1PY -0.00819 -0.05605 0.01026 0.02741 -0.06891 34 1PZ 0.00952 0.05332 0.00312 0.05529 -0.03084 35 14 H 1S 0.02106 0.13602 0.00914 -0.10002 0.16241 36 15 H 1S 0.01688 0.13863 0.00626 -0.06381 0.16919 37 16 C 1S 0.05196 0.35852 -0.01641 -0.16246 0.36140 38 1PX -0.01963 -0.06177 0.00806 -0.01094 0.05257 39 1PY 0.00818 0.05597 0.01025 -0.02760 0.06876 40 1PZ 0.00953 0.05338 -0.00312 0.05530 -0.03068 41 17 H 1S 0.02105 0.13600 -0.00918 -0.09991 0.16259 42 18 H 1S 0.01688 0.13860 -0.00630 -0.06372 0.16937 43 19 O 1S 0.46989 -0.14660 -0.62341 0.04712 0.07238 44 1PX 0.06618 0.03277 -0.06254 -0.16014 -0.15773 45 1PY 0.21025 -0.05234 -0.08800 0.04647 0.05136 46 1PZ -0.02404 -0.00932 0.02661 0.13808 0.10554 47 20 O 1S 0.46977 -0.14647 0.62345 0.04726 0.07257 48 1PX 0.06632 0.03275 0.06263 -0.16018 -0.15780 49 1PY -0.21017 0.05235 -0.08800 -0.04673 -0.05159 50 1PZ -0.02418 -0.00928 -0.02665 0.13805 0.10553 51 21 C 1S 0.32746 -0.12252 0.00005 0.32564 0.30527 52 1PX 0.15185 -0.02439 -0.00005 -0.02603 -0.03267 53 1PY 0.00008 0.00000 0.24858 0.00002 0.00006 54 1PZ -0.11813 0.03800 0.00010 0.03217 0.00053 55 22 H 1S 0.10658 -0.03308 0.00002 0.16305 0.12551 56 23 H 1S 0.09842 -0.04772 0.00002 0.15045 0.14926 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86779 -0.80106 -0.78770 -0.76550 1 1 C 1S 0.22657 -0.04020 -0.13048 0.27370 -0.19903 2 1PX 0.03165 -0.01985 -0.01669 -0.02365 0.07302 3 1PY -0.16115 -0.00345 0.08823 -0.18278 -0.22213 4 1PZ -0.09494 -0.00561 0.01037 -0.01487 -0.21619 5 2 C 1S 0.45039 -0.01724 -0.08685 0.05577 0.36699 6 1PX 0.02339 -0.03109 -0.02986 -0.18347 -0.01680 7 1PY -0.01791 0.00423 -0.00671 0.00319 -0.13519 8 1PZ 0.01946 -0.02971 -0.10394 0.23224 -0.02726 9 3 C 1S -0.45038 -0.01737 0.08667 -0.05592 0.36692 10 1PX -0.02354 -0.03114 0.02990 0.18348 -0.01680 11 1PY -0.01796 -0.00425 -0.00692 0.00352 0.13522 12 1PZ -0.01943 -0.02977 0.10397 -0.23222 -0.02716 13 4 C 1S -0.22635 -0.04029 0.13054 -0.27363 -0.19913 14 1PX -0.03155 -0.01987 0.01660 0.02378 0.07287 15 1PY -0.16135 0.00338 0.08815 -0.18285 0.22235 16 1PZ 0.09476 -0.00558 -0.01023 0.01475 -0.21592 17 5 H 1S 0.10208 -0.01395 -0.07696 0.17637 -0.13882 18 6 H 1S -0.10199 -0.01399 0.07698 -0.17633 -0.13888 19 7 C 1S 0.08358 0.24805 0.34483 0.06166 -0.04212 20 1PX 0.05072 0.12908 -0.02460 -0.01349 0.06119 21 1PY -0.05947 0.21371 -0.23456 -0.04146 -0.08085 22 1PZ 0.00324 -0.09947 -0.04251 0.01743 0.03658 23 8 H 1S 0.07501 0.10076 0.25993 0.02603 0.01407 24 9 C 1S 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48 1PX 0.00000 0.00000 1.45278 49 1PY 0.00000 0.00000 0.00000 1.40146 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71446 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96826 53 1PY 0.00000 0.00000 0.68782 54 1PZ 0.00000 0.00000 0.00000 1.00376 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87189 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05069 3 1PY 1.00042 4 1PZ 1.01967 5 2 C 1S 1.12080 6 1PX 0.95957 7 1PY 1.04872 8 1PZ 0.96775 9 3 C 1S 1.12078 10 1PX 0.95937 11 1PY 1.04873 12 1PZ 0.96760 13 4 C 1S 1.10352 14 1PX 1.05093 15 1PY 1.00038 16 1PZ 1.01982 17 5 H 1S 0.85670 18 6 H 1S 0.85668 19 7 C 1S 1.12968 20 1PX 0.88914 21 1PY 0.97590 22 1PZ 0.99909 23 8 H 1S 0.82534 24 9 C 1S 1.12970 25 1PX 0.88909 26 1PY 0.97602 27 1PZ 0.99902 28 10 H 1S 0.82538 29 11 H 1S 0.86795 30 12 H 1S 0.86793 31 13 C 1S 1.08632 32 1PX 1.07748 33 1PY 1.00098 34 1PZ 1.09981 35 14 H 1S 0.87073 36 15 H 1S 0.85782 37 16 C 1S 1.08631 38 1PX 1.07751 39 1PY 1.00088 40 1PZ 1.09981 41 17 H 1S 0.87074 42 18 H 1S 0.85783 43 19 O 1S 1.85724 44 1PX 1.45292 45 1PY 1.40157 46 1PZ 1.71410 47 20 O 1S 1.85724 48 1PX 1.45278 49 1PY 1.40146 50 1PZ 1.71446 51 21 C 1S 1.12671 52 1PX 0.96826 53 1PY 0.68782 54 1PZ 1.00376 55 22 H 1S 0.87367 56 23 H 1S 0.87189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856703 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993812 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825337 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993833 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825381 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867930 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870731 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264511 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857831 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425828 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425938 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786549 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873670 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871895 Mulliken charges: 1 1 C -0.174299 2 C -0.096841 3 C -0.096474 4 C -0.174652 5 H 0.143297 6 H 0.143321 7 C 0.006188 8 H 0.174663 9 C 0.006167 10 H 0.174619 11 H 0.132053 12 H 0.132070 13 C -0.264592 14 H 0.129269 15 H 0.142178 16 C -0.264511 17 H 0.129255 18 H 0.142169 19 O -0.425828 20 O -0.425938 21 C 0.213451 22 H 0.126330 23 H 0.128105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031001 2 C 0.035229 3 C 0.035579 4 C -0.031331 7 C 0.180851 9 C 0.180786 13 C 0.006855 16 C 0.006913 19 O -0.425828 20 O -0.425938 21 C 0.467887 APT charges: 1 1 C -0.220099 2 C -0.034079 3 C -0.033505 4 C -0.220911 5 H 0.156478 6 H 0.156542 7 C 0.148002 8 H 0.159811 9 C 0.147398 10 H 0.159940 11 H 0.123977 12 H 0.123919 13 C -0.275309 14 H 0.120264 15 H 0.137790 16 C -0.275227 17 H 0.120258 18 H 0.137783 19 O -0.592640 20 O -0.592424 21 C 0.387613 22 H 0.060195 23 H 0.104277 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063621 2 C 0.089841 3 C 0.090472 4 C -0.064369 7 C 0.307813 9 C 0.307338 13 C -0.017255 16 C -0.017186 19 O -0.592640 20 O -0.592424 21 C 0.552085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1536 Y= 0.0003 Z= -0.8198 Tot= 1.4153 N-N= 3.821409310755D+02 E-N=-6.880749047954D+02 KE=-3.752878211009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165537 -1.023653 2 O -1.086761 -1.118405 3 O -1.057415 -0.868340 4 O -0.964257 -0.969643 5 O -0.953654 -0.967407 6 O -0.944918 -0.984033 7 O -0.867788 -0.803189 8 O -0.801060 -0.735993 9 O -0.787704 -0.817657 10 O -0.765503 -0.794921 11 O -0.658260 -0.633342 12 O -0.634236 -0.606760 13 O -0.621550 -0.602750 14 O -0.602492 -0.640955 15 O -0.583670 -0.555617 16 O -0.567813 -0.543490 17 O -0.552619 -0.507318 18 O -0.528797 -0.499497 19 O -0.502932 -0.527581 20 O -0.499271 -0.494078 21 O -0.493844 -0.487721 22 O -0.486227 -0.342789 23 O -0.463797 -0.415806 24 O -0.461714 -0.470793 25 O -0.443940 -0.403961 26 O -0.429385 -0.448074 27 O -0.423918 -0.445376 28 O -0.388788 -0.382039 29 O -0.308446 -0.370841 30 O -0.298943 -0.302363 31 V 0.016331 -0.300390 32 V 0.017857 -0.285221 33 V 0.061141 -0.190743 34 V 0.083466 -0.151138 35 V 0.089345 -0.257398 36 V 0.113466 -0.133730 37 V 0.143964 -0.214550 38 V 0.148813 -0.227468 39 V 0.162410 -0.160383 40 V 0.168084 -0.153577 41 V 0.173744 -0.219000 42 V 0.184890 -0.270749 43 V 0.185582 -0.196647 44 V 0.188630 -0.267224 45 V 0.192296 -0.245694 46 V 0.199753 -0.226022 47 V 0.207495 -0.259828 48 V 0.208365 -0.240258 49 V 0.212162 -0.257068 50 V 0.217986 -0.270272 51 V 0.219136 -0.261631 52 V 0.227083 -0.263249 53 V 0.230030 -0.261841 54 V 0.236027 -0.243502 55 V 0.239526 -0.246728 56 V 0.241069 -0.215531 Total kinetic energy from orbitals=-3.752878211009D+01 Exact polarizability: 83.362 -0.008 86.561 2.925 0.011 76.892 Approx polarizability: 57.156 -0.009 83.076 0.893 0.016 68.605 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 --- -937.0169 -0.3996 -0.1171 -0.0131 2.3977 3.5669 Low frequencies --- 5.0374 77.1954 126.9334 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3959462 6.6612600 9.7186179 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 -- -937.0169 77.1954 126.9333 Red. masses -- 6.6521 3.9403 4.6226 Frc consts -- 3.4412 0.0138 0.0439 IR Inten -- 0.6459 0.0864 0.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 4 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 5 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 7 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 8 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 9 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 10 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 11 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 12 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 13 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.12 -0.06 -0.12 14 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 15 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.15 -0.20 16 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.12 -0.06 0.12 17 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 18 1 0.03 0.02 -0.06 -0.09 -0.08 0.24 0.17 0.15 0.20 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 4 5 6 A A A Frequencies -- 158.7028 182.4568 204.0057 Red. masses -- 2.9491 2.2822 3.5188 Frc consts -- 0.0438 0.0448 0.0863 IR Inten -- 3.2240 0.0944 7.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 6 1 -0.20 0.00 -0.10 -0.11 0.09 -0.09 0.25 0.00 0.19 7 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 8 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 9 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 10 1 -0.04 0.00 -0.10 -0.01 -0.04 -0.01 0.08 0.00 0.02 11 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 12 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 13 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 14 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 15 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 16 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 17 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 18 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 23 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.8440 256.4695 359.3683 Red. masses -- 4.5030 4.4630 2.9005 Frc consts -- 0.1341 0.1730 0.2207 IR Inten -- 0.0086 6.4220 2.7715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 4 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 5 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 6 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 7 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 8 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 9 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 10 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 11 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 12 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 13 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 14 1 -0.28 0.01 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 15 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 16 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 17 1 0.28 0.01 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 18 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 20 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 22 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 23 1 0.00 0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2453 527.2562 535.0777 Red. masses -- 2.5016 5.0177 4.4421 Frc consts -- 0.3068 0.8219 0.7493 IR Inten -- 0.5465 1.1927 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.12 -0.10 0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 -0.05 0.08 3 6 0.07 0.02 0.05 0.11 -0.03 -0.11 0.00 -0.05 -0.08 4 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.10 -0.06 5 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 6 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 7 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 8 1 0.02 0.03 0.01 -0.14 0.05 -0.15 0.28 -0.05 0.29 9 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 10 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 11 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 12 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 13 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.03 14 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 15 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 16 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 17 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 18 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 19 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 20 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 13 14 15 A A A Frequencies -- 569.9130 695.6685 769.0589 Red. masses -- 5.8603 6.8222 1.2594 Frc consts -- 1.1215 1.9453 0.4389 IR Inten -- 3.3470 0.4093 16.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 6 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 7 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 8 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 9 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 10 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 11 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 12 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 13 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 14 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 15 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 16 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 17 1 -0.07 -0.04 -0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 18 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 19 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1341 788.7449 824.0981 Red. masses -- 5.5396 1.1474 2.2535 Frc consts -- 1.9762 0.4206 0.9017 IR Inten -- 1.1551 50.1877 16.0742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 5 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 8 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 9 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 10 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 11 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 12 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 13 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 14 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 15 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 16 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 17 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 18 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 19 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.8036 862.1230 931.8093 Red. masses -- 1.3665 1.1626 1.6617 Frc consts -- 0.5966 0.5091 0.8501 IR Inten -- 18.4630 13.9601 1.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 -0.11 -0.04 0.03 2 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 3 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 4 6 -0.01 0.04 0.04 -0.05 0.01 -0.04 0.11 -0.04 -0.03 5 1 0.01 0.06 -0.02 0.35 -0.05 0.15 0.26 -0.07 0.21 6 1 -0.02 0.05 0.02 0.35 0.05 0.15 -0.26 -0.07 -0.21 7 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 8 1 -0.40 0.26 -0.43 0.35 -0.16 0.36 -0.04 0.01 -0.02 9 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 0.02 0.01 10 1 0.40 0.26 0.43 0.35 0.16 0.36 0.04 0.01 0.02 11 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.11 -0.48 -0.03 -0.26 12 1 0.18 -0.11 0.14 -0.09 0.04 -0.10 0.49 -0.03 0.27 13 6 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.03 0.06 14 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 15 1 0.01 0.05 -0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 16 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 17 1 -0.02 0.02 0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 18 1 -0.01 0.06 0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 19 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 20 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5441 958.4883 969.9758 Red. masses -- 1.4369 1.4856 2.0522 Frc consts -- 0.7569 0.8041 1.1376 IR Inten -- 0.0770 0.0000 56.4965 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 2 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 5 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 0.01 0.00 0.00 6 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 -0.01 0.00 0.00 7 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 8 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.38 -0.30 0.14 9 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 0.00 -0.02 10 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.38 -0.30 -0.14 11 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 12 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 -0.03 0.01 -0.03 13 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 14 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 15 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 16 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 17 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 18 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 25 26 27 A A A Frequencies -- 992.4025 997.3837 1006.3252 Red. masses -- 1.4935 2.3937 1.6742 Frc consts -- 0.8666 1.4030 0.9989 IR Inten -- 0.7605 4.0122 0.6920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 5 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.02 0.18 0.17 6 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 7 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 8 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 9 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 10 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 11 1 -0.01 0.01 0.05 -0.03 0.12 0.44 0.33 0.02 0.13 12 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 13 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 14 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 15 1 0.01 0.02 -0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 16 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 17 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 18 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 23 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 1036.8084 1043.6778 1049.4151 Red. masses -- 1.1222 1.7906 2.1141 Frc consts -- 0.7108 1.1491 1.3718 IR Inten -- 4.8440 35.4809 12.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 5 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 6 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 7 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 8 1 -0.17 -0.09 0.04 0.41 0.42 -0.21 0.11 -0.05 0.08 9 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 10 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 -0.11 -0.04 -0.08 11 1 0.03 0.01 0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 12 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 13 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 14 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 15 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 16 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 17 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 18 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 22 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 23 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 31 32 33 A A A Frequencies -- 1064.7435 1091.6001 1111.7063 Red. masses -- 3.9890 2.7112 1.7732 Frc consts -- 2.6645 1.9035 1.2912 IR Inten -- 0.2486 21.4470 15.6127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 2 6 0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 3 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 4 6 0.01 0.00 0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 5 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 6 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 7 6 0.18 0.02 -0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 8 1 0.38 -0.09 0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 9 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 10 1 -0.38 -0.09 -0.09 0.04 -0.34 -0.11 0.09 -0.13 -0.01 11 1 0.06 0.03 0.02 0.13 0.03 -0.02 -0.14 -0.06 0.37 12 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 13 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 14 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 -0.26 0.34 0.17 15 1 0.08 -0.07 -0.06 -0.18 0.34 0.13 0.12 -0.20 -0.07 16 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 17 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 18 1 -0.08 -0.07 0.06 -0.18 -0.34 0.13 0.12 0.20 -0.07 19 8 -0.13 0.05 0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 22 1 0.00 -0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 23 1 0.00 0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.6962 1141.6695 1167.3841 Red. masses -- 1.3703 1.1135 2.5708 Frc consts -- 1.0505 0.8551 2.0642 IR Inten -- 4.6343 1.6778 184.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.07 0.05 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 3 6 0.07 -0.05 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 5 1 0.08 -0.11 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 6 1 0.08 0.11 -0.09 0.00 0.01 -0.01 -0.01 0.06 -0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 8 1 -0.15 -0.06 -0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 10 1 -0.15 0.06 -0.03 0.01 0.01 0.02 -0.47 0.38 0.22 11 1 -0.25 -0.06 0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 12 1 -0.25 0.06 0.26 0.05 0.01 -0.08 0.06 -0.01 -0.07 13 6 -0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 14 1 0.13 -0.26 -0.11 -0.09 0.41 0.11 -0.05 0.06 0.02 15 1 -0.23 0.33 0.21 0.18 -0.50 -0.11 0.00 0.00 0.03 16 6 -0.05 -0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 17 1 0.13 0.26 -0.11 0.09 0.42 -0.11 -0.05 -0.06 0.02 18 1 -0.23 -0.33 0.21 -0.18 -0.50 0.11 0.00 0.00 0.03 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 -0.03 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 0.04 23 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 37 38 39 A A A Frequencies -- 1173.5141 1190.3100 1192.2759 Red. masses -- 1.2155 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0192 0.0070 3.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 -0.01 0.01 0.02 0.00 0.01 0.00 3 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 0.01 0.00 4 6 0.00 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 6 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 8 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 9 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 10 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 11 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 0.03 0.01 -0.05 12 1 -0.04 0.04 0.02 -0.30 0.00 0.49 -0.03 0.01 0.05 13 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 15 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 16 6 0.01 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 18 1 -0.05 -0.05 0.05 0.03 0.06 0.01 0.01 0.01 -0.01 19 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 20 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 23 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.3964 1270.0029 1276.9129 Red. masses -- 1.1079 1.1119 1.5461 Frc consts -- 0.9422 1.0567 1.4852 IR Inten -- 1.9009 15.8575 4.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 6 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 11 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 12 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 13 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 14 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 15 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.27 16 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 17 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 18 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 23 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 43 44 45 A A A Frequencies -- 1285.3196 1287.3907 1301.8239 Red. masses -- 1.4445 1.1221 1.5247 Frc consts -- 1.4061 1.0957 1.5224 IR Inten -- 39.3338 2.4923 9.8358 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 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 6 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.20 0.11 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 8 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.13 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 10 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.10 0.13 0.08 11 1 0.15 -0.02 -0.17 -0.02 0.00 0.02 -0.08 0.00 0.14 12 1 0.15 0.02 -0.17 -0.02 0.00 0.02 0.08 0.00 -0.14 13 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.45 0.09 0.02 0.02 0.02 0.01 -0.06 0.06 0.03 15 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 16 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.45 -0.09 0.02 0.02 -0.02 0.01 0.06 0.06 -0.03 18 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 0.00 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 23 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 46 47 48 A A A Frequencies -- 1305.4112 1345.4482 1394.0116 Red. masses -- 1.3638 1.8488 4.6091 Frc consts -- 1.3692 1.9719 5.2772 IR Inten -- 2.3174 17.2304 35.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 5 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 6 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 7 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 8 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 9 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 10 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 11 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 12 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 13 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 14 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 15 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 16 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 17 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 18 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 19 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 0.00 -0.25 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1441.5779 1557.0637 1607.1520 Red. masses -- 3.4397 8.7810 7.9784 Frc consts -- 4.2116 12.5431 12.1417 IR Inten -- 1.2881 17.0725 5.9578 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 5 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 6 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 8 1 -0.04 0.00 -0.01 -0.11 0.09 0.23 0.05 -0.01 0.04 9 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 10 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.04 11 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 12 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 13 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 14 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 15 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 16 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 17 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 18 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.05 0.06 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2076 2661.2441 2675.5210 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5026 25.0258 69.6732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 15 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 16 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 17 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 18 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4962 2737.0272 2738.5821 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6716 4.7061 IR Inten -- 28.9737 1.0112 25.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 0.04 0.04 -0.06 -0.06 -0.07 0.11 6 1 0.00 0.00 -0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 8 1 -0.01 0.01 0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 10 1 -0.01 -0.01 0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 11 1 0.00 0.00 0.00 0.05 -0.32 0.03 -0.07 0.51 -0.05 12 1 0.00 0.00 0.00 -0.05 -0.33 -0.04 0.08 0.52 0.06 13 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 14 1 0.00 0.00 0.01 -0.03 0.15 -0.43 -0.02 0.10 -0.27 15 1 0.00 0.00 0.00 0.35 0.13 0.15 0.21 0.07 0.09 16 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 17 1 0.00 0.00 0.01 0.03 0.16 0.43 0.02 0.09 0.25 18 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.20 0.07 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7379 2742.7949 2748.2049 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7457 4.7802 IR Inten -- 39.2823 9.6969 204.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 0.07 -0.11 -0.02 -0.02 0.03 6 1 0.00 0.00 0.00 0.06 -0.08 -0.11 0.02 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 8 1 0.01 -0.01 -0.01 -0.06 0.13 0.13 -0.21 0.42 0.44 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 10 1 0.00 0.00 0.00 -0.07 -0.13 0.14 0.20 0.42 -0.43 11 1 -0.03 0.18 -0.02 -0.09 0.63 -0.07 -0.04 0.29 -0.03 12 1 -0.02 -0.16 -0.02 -0.09 -0.63 -0.07 0.04 0.29 0.03 13 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.04 -0.17 0.48 -0.01 0.04 -0.12 0.00 0.01 -0.04 15 1 -0.39 -0.14 -0.16 0.08 0.03 0.04 0.02 0.01 0.01 16 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.04 0.18 0.49 -0.01 -0.04 -0.12 0.00 0.01 0.04 18 1 -0.39 0.14 -0.17 0.08 -0.03 0.04 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8093 2758.5033 2769.1010 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8338 4.7974 4.8702 IR Inten -- 198.0927 65.9037 57.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 5 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 6 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 7 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.21 0.43 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 9 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.21 -0.44 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 11 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 12 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 18 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.965491668.795341815.05291 X 0.99938 0.00002 -0.03514 Y -0.00003 1.00000 -0.00007 Z 0.03514 0.00008 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95326 1.08146 0.99432 1 imaginary frequencies ignored. Zero-point vibrational energy 469017.3 (Joules/Mol) 112.09782 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.07 182.63 228.34 262.51 293.52 (Kelvin) 323.50 369.00 517.05 656.43 758.60 769.86 819.98 1000.91 1106.50 1119.56 1134.83 1185.69 1238.50 1240.40 1340.66 1360.43 1379.05 1395.58 1427.84 1435.01 1447.88 1491.73 1501.62 1509.87 1531.93 1570.57 1599.50 1641.21 1642.61 1679.60 1688.42 1712.59 1715.42 1728.54 1827.25 1837.19 1849.29 1852.27 1873.03 1878.19 1935.80 2005.67 2074.11 2240.26 2312.33 3817.37 3828.93 3849.47 3883.97 3937.97 3940.20 3940.43 3946.27 3954.05 3963.55 3968.87 3984.11 Zero-point correction= 0.178639 (Hartree/Particle) Thermal correction to Energy= 0.188157 Thermal correction to Enthalpy= 0.189101 Thermal correction to Gibbs Free Energy= 0.144094 Sum of electronic and zero-point Energies= 0.172486 Sum of electronic and thermal Energies= 0.182003 Sum of electronic and thermal Enthalpies= 0.182947 Sum of electronic and thermal Free Energies= 0.137940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.070 37.656 94.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.293 31.695 24.342 Vibration 1 0.599 1.964 3.961 Vibration 2 0.611 1.926 2.992 Vibration 3 0.621 1.893 2.565 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.650 1.803 1.920 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526698D-66 -66.278438 -152.611744 Total V=0 0.775782D+16 15.889739 36.587477 Vib (Bot) 0.119306D-79 -79.923338 -184.030287 Vib (Bot) 1 0.266896D+01 0.426342 0.981689 Vib (Bot) 2 0.160730D+01 0.206098 0.474558 Vib (Bot) 3 0.127437D+01 0.105295 0.242451 Vib (Bot) 4 0.109987D+01 0.041343 0.095196 Vib (Bot) 5 0.975891D+00 -0.010599 -0.024405 Vib (Bot) 6 0.877935D+00 -0.056538 -0.130183 Vib (Bot) 7 0.758637D+00 -0.119966 -0.276232 Vib (Bot) 8 0.510250D+00 -0.292217 -0.672854 Vib (Bot) 9 0.373955D+00 -0.427181 -0.983620 Vib (Bot) 10 0.304098D+00 -0.516987 -1.190407 Vib (Bot) 11 0.297474D+00 -0.526552 -1.212430 Vib (Bot) 12 0.270074D+00 -0.568517 -1.309060 Vib (V=0) 0.175727D+03 2.244840 5.168934 Vib (V=0) 1 0.321539D+01 0.507234 1.167949 Vib (V=0) 2 0.218328D+01 0.339109 0.780827 Vib (V=0) 3 0.186895D+01 0.271597 0.625375 Vib (V=0) 4 0.170819D+01 0.232536 0.535434 Vib (V=0) 5 0.159652D+01 0.203175 0.467828 Vib (V=0) 6 0.151033D+01 0.179072 0.412329 Vib (V=0) 7 0.140859D+01 0.148784 0.342587 Vib (V=0) 8 0.121439D+01 0.084359 0.194243 Vib (V=0) 9 0.112437D+01 0.050911 0.117226 Vib (V=0) 10 0.108521D+01 0.035515 0.081777 Vib (V=0) 11 0.108180D+01 0.034147 0.078626 Vib (V=0) 12 0.106828D+01 0.028684 0.066048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598853D+06 5.777320 13.302772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012669 -0.000058171 0.000016411 2 6 0.000042351 -0.000035412 -0.000060368 3 6 0.000054164 -0.000001157 -0.000103176 4 6 0.000026566 0.000089076 0.000059969 5 1 0.000007208 -0.000003881 -0.000006051 6 1 0.000003612 0.000002695 -0.000001776 7 6 -0.000064175 -0.000044009 0.000082901 8 1 0.000025006 -0.000011475 -0.000006106 9 6 -0.000041277 0.000095867 0.000035799 10 1 -0.000013382 -0.000007357 0.000001096 11 1 -0.000007015 -0.000009614 -0.000000230 12 1 -0.000003933 -0.000011104 0.000001680 13 6 -0.000002939 0.000012903 -0.000009683 14 1 0.000000222 -0.000000261 0.000000455 15 1 -0.000001825 0.000003846 -0.000001980 16 6 0.000001634 -0.000001182 0.000012865 17 1 0.000001749 -0.000004174 -0.000000177 18 1 -0.000000310 0.000001997 -0.000001948 19 8 -0.000017008 -0.000019041 -0.000032060 20 8 0.000002126 0.000008187 0.000016868 21 6 -0.000001223 -0.000007867 -0.000003716 22 1 0.000000899 -0.000000175 0.000000507 23 1 0.000000218 0.000000308 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103176 RMS 0.000030803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080813 RMS 0.000014292 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 --- -0.09680 0.00107 0.00227 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03079 0.03240 0.03297 0.03746 0.04075 Eigenvalues --- 0.04607 0.04631 0.05592 0.05696 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07185 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11472 0.14466 0.20076 Eigenvalues --- 0.23765 0.24410 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26774 0.26809 Eigenvalues --- 0.26986 0.27618 0.28277 0.31241 0.32357 Eigenvalues --- 0.32601 0.34188 0.34683 0.38078 0.42067 Eigenvalues --- 0.49360 0.51799 0.57752 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.59126 -0.59073 0.15938 -0.15668 0.14148 R1 D58 D60 D67 D63 1 0.14140 -0.13930 0.13928 -0.11093 0.11084 Angle between quadratic step and forces= 85.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025771 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62367 0.00001 0.00000 -0.00007 -0.00007 2.62360 R2 2.66061 -0.00007 0.00000 0.00002 0.00002 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04844 -0.00006 0.00000 -0.00060 -0.00060 4.04784 R5 2.05834 -0.00001 0.00000 -0.00001 -0.00001 2.05833 R6 2.85370 -0.00001 0.00000 -0.00003 -0.00003 2.85367 R7 2.62366 0.00006 0.00000 -0.00006 -0.00006 2.62360 R8 4.04664 -0.00008 0.00000 0.00122 0.00122 4.04786 R9 2.05833 0.00001 0.00000 0.00001 0.00001 2.05833 R10 2.85369 0.00000 0.00000 -0.00002 -0.00002 2.85367 R11 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R12 2.02811 -0.00001 0.00000 0.00002 0.00002 2.02812 R13 2.64474 -0.00008 0.00000 -0.00034 -0.00034 2.64440 R14 2.66723 -0.00003 0.00000 0.00004 0.00004 2.66726 R15 2.02813 0.00001 0.00000 -0.00001 -0.00001 2.02812 R16 2.66730 0.00001 0.00000 -0.00004 -0.00004 2.66726 R17 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91507 -0.00003 0.00000 -0.00005 -0.00005 2.91502 R20 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R21 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74592 -0.00001 0.00000 -0.00003 -0.00003 2.74589 R23 2.74589 -0.00002 0.00000 0.00001 0.00001 2.74589 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06024 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09702 0.00000 0.00000 -0.00006 -0.00006 2.09696 A4 1.70220 0.00000 0.00000 0.00007 0.00007 1.70227 A5 2.09660 -0.00001 0.00000 -0.00005 -0.00005 2.09655 A6 2.09440 0.00001 0.00000 0.00009 0.00009 2.09449 A7 1.71236 0.00000 0.00000 -0.00008 -0.00008 1.71227 A8 1.66222 0.00000 0.00000 0.00008 0.00008 1.66230 A9 2.01610 -0.00001 0.00000 -0.00008 -0.00008 2.01603 A10 1.70270 -0.00001 0.00000 -0.00043 -0.00043 1.70227 A11 2.09648 0.00000 0.00000 0.00007 0.00007 2.09655 A12 2.09433 0.00001 0.00000 0.00017 0.00017 2.09450 A13 1.71210 0.00001 0.00000 0.00018 0.00018 1.71227 A14 1.66251 0.00000 0.00000 -0.00021 -0.00021 1.66229 A15 2.01607 -0.00001 0.00000 -0.00004 -0.00004 2.01603 A16 2.06023 -0.00001 0.00000 0.00002 0.00002 2.06025 A17 2.09701 0.00000 0.00000 -0.00005 -0.00005 2.09696 A18 2.10990 0.00001 0.00000 0.00001 0.00001 2.10991 A19 1.53277 0.00001 0.00000 0.00038 0.00038 1.53314 A20 1.88249 0.00000 0.00000 0.00006 0.00006 1.88255 A21 1.77868 0.00000 0.00000 0.00018 0.00018 1.77887 A22 2.29963 -0.00001 0.00000 -0.00010 -0.00010 2.29953 A23 1.94756 -0.00001 0.00000 -0.00023 -0.00023 1.94733 A24 1.90622 0.00001 0.00000 -0.00002 -0.00002 1.90620 A25 1.88257 0.00002 0.00000 -0.00002 -0.00002 1.88254 A26 1.53407 -0.00001 0.00000 -0.00093 -0.00093 1.53314 A27 1.77913 -0.00001 0.00000 -0.00026 -0.00026 1.77887 A28 2.29912 0.00000 0.00000 0.00041 0.00041 2.29954 A29 1.90606 0.00000 0.00000 0.00013 0.00013 1.90620 A30 1.94720 0.00000 0.00000 0.00013 0.00013 1.94733 A31 1.93896 0.00000 0.00000 -0.00002 -0.00002 1.93894 A32 1.87872 0.00001 0.00000 0.00002 0.00002 1.87874 A33 1.96887 -0.00001 0.00000 0.00003 0.00003 1.96889 A34 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83855 A35 1.92711 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90608 0.00000 0.00000 -0.00003 -0.00003 1.90605 A37 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A38 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A39 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A40 1.92718 -0.00001 0.00000 -0.00005 -0.00005 1.92713 A41 1.90600 0.00001 0.00000 0.00005 0.00005 1.90605 A42 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A43 1.86977 0.00001 0.00000 0.00001 0.00001 1.86977 A44 1.86980 0.00000 0.00000 -0.00003 -0.00003 1.86977 A45 1.85876 -0.00002 0.00000 -0.00003 -0.00003 1.85873 A46 1.89737 0.00000 0.00000 0.00005 0.00005 1.89741 A47 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A48 1.89745 0.00001 0.00000 -0.00004 -0.00004 1.89741 A49 1.88608 0.00000 0.00000 0.00003 0.00003 1.88611 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13608 0.00000 0.00000 -0.00018 -0.00018 -1.13626 D2 -2.95052 0.00000 0.00000 -0.00011 -0.00011 -2.95063 D3 0.61839 0.00001 0.00000 -0.00002 -0.00002 0.61837 D4 1.81451 0.00000 0.00000 -0.00056 -0.00056 1.81394 D5 0.00007 0.00000 0.00000 -0.00050 -0.00050 -0.00043 D6 -2.71421 0.00000 0.00000 -0.00040 -0.00040 -2.71462 D7 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D8 2.95204 0.00000 0.00000 -0.00037 -0.00037 2.95167 D9 -2.95178 0.00001 0.00000 0.00011 0.00011 -2.95167 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -2.95438 0.00001 0.00000 0.00007 0.00007 -2.95431 D12 0.99933 0.00001 0.00000 0.00000 0.00000 0.99933 D13 -1.00646 0.00000 0.00000 -0.00008 -0.00008 -1.00654 D14 -0.82472 0.00000 0.00000 0.00002 0.00002 -0.82470 D15 3.12899 0.00000 0.00000 -0.00005 -0.00005 3.12894 D16 1.12320 0.00000 0.00000 -0.00013 -0.00013 1.12307 D17 1.21281 -0.00001 0.00000 -0.00006 -0.00006 1.21276 D18 -1.11666 0.00000 0.00000 -0.00012 -0.00012 -1.11678 D19 -3.12245 -0.00001 0.00000 -0.00021 -0.00021 -3.12265 D20 -0.58851 -0.00001 0.00000 0.00009 0.00009 -0.58842 D21 -2.76324 0.00000 0.00000 0.00015 0.00015 -2.76309 D22 1.51543 0.00000 0.00000 0.00015 0.00015 1.51558 D23 1.18861 -0.00001 0.00000 0.00024 0.00024 1.18885 D24 -0.98612 0.00000 0.00000 0.00030 0.00030 -0.98582 D25 -2.99064 0.00000 0.00000 0.00030 0.00030 -2.99033 D26 2.96152 0.00000 0.00000 0.00017 0.00017 2.96170 D27 0.78679 0.00000 0.00000 0.00024 0.00024 0.78703 D28 -1.21773 0.00000 0.00000 0.00024 0.00024 -1.21749 D29 1.13625 0.00000 0.00000 0.00001 0.00001 1.13626 D30 -1.81406 0.00000 0.00000 0.00012 0.00012 -1.81394 D31 2.95066 0.00000 0.00000 -0.00003 -0.00003 2.95063 D32 0.00035 0.00000 0.00000 0.00008 0.00008 0.00043 D33 -0.61885 0.00000 0.00000 0.00049 0.00049 -0.61837 D34 2.71402 0.00000 0.00000 0.00060 0.00060 2.71462 D35 -0.99919 0.00000 0.00000 -0.00014 -0.00014 -0.99933 D36 2.95451 0.00000 0.00000 -0.00020 -0.00020 2.95431 D37 1.00666 0.00000 0.00000 -0.00012 -0.00012 1.00654 D38 -3.12879 0.00000 0.00000 -0.00015 -0.00015 -3.12894 D39 0.82492 0.00000 0.00000 -0.00021 -0.00021 0.82470 D40 -1.12294 0.00000 0.00000 -0.00013 -0.00013 -1.12307 D41 1.11688 0.00000 0.00000 -0.00010 -0.00010 1.11678 D42 -1.21260 0.00000 0.00000 -0.00016 -0.00016 -1.21276 D43 3.12273 0.00001 0.00000 -0.00008 -0.00008 3.12265 D44 2.76345 0.00000 0.00000 -0.00036 -0.00036 2.76308 D45 -1.51520 0.00000 0.00000 -0.00038 -0.00038 -1.51558 D46 0.58881 0.00000 0.00000 -0.00039 -0.00039 0.58842 D47 0.98558 0.00001 0.00000 0.00024 0.00024 0.98582 D48 2.99012 0.00001 0.00000 0.00022 0.00022 2.99033 D49 -1.18906 0.00001 0.00000 0.00021 0.00021 -1.18885 D50 -0.78719 0.00000 0.00000 0.00016 0.00016 -0.78703 D51 1.21735 0.00000 0.00000 0.00014 0.00014 1.21749 D52 -2.96183 0.00000 0.00000 0.00013 0.00013 -2.96169 D53 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 D54 1.80870 0.00000 0.00000 -0.00105 -0.00105 1.80765 D55 -1.92037 0.00000 0.00000 0.00035 0.00035 -1.92002 D56 -1.80720 -0.00001 0.00000 -0.00046 -0.00046 -1.80765 D57 0.00160 -0.00001 0.00000 -0.00160 -0.00160 0.00000 D58 2.55571 -0.00001 0.00000 -0.00020 -0.00020 2.55551 D59 1.91969 0.00001 0.00000 0.00033 0.00033 1.92002 D60 -2.55470 0.00000 0.00000 -0.00082 -0.00082 -2.55552 D61 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D62 1.89200 0.00000 0.00000 -0.00010 -0.00010 1.89190 D63 -2.77871 0.00000 0.00000 0.00034 0.00034 -2.77837 D64 -0.09626 -0.00001 0.00000 -0.00025 -0.00025 -0.09651 D65 -1.89132 -0.00002 0.00000 -0.00058 -0.00058 -1.89190 D66 0.09719 0.00000 0.00000 -0.00068 -0.00068 0.09651 D67 2.77785 0.00000 0.00000 0.00052 0.00052 2.77838 D68 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D69 2.18104 0.00000 0.00000 0.00007 0.00007 2.18111 D70 -2.08837 0.00000 0.00000 0.00006 0.00006 -2.08830 D71 -2.18121 0.00000 0.00000 0.00010 0.00010 -2.18111 D72 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D73 2.01371 0.00000 0.00000 0.00006 0.00006 2.01377 D74 2.08818 0.00000 0.00000 0.00013 0.00013 2.08831 D75 -2.01386 0.00000 0.00000 0.00009 0.00009 -2.01377 D76 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D77 0.15284 0.00000 0.00000 -0.00018 -0.00018 0.15266 D78 -1.88882 0.00000 0.00000 -0.00014 -0.00014 -1.88896 D79 2.17567 0.00000 0.00000 -0.00016 -0.00016 2.17551 D80 -0.15319 0.00000 0.00000 0.00053 0.00053 -0.15266 D81 1.88842 0.00000 0.00000 0.00055 0.00055 1.88896 D82 -2.17605 0.00001 0.00000 0.00054 0.00054 -2.17551 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.797776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1423 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0001 ! ! R8 R(3,9) 2.1414 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3995 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.4114 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.889 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1503 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.529 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1263 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0003 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1108 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2379 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5141 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5575 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1194 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9963 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0961 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2548 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5122 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0424 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1497 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8882 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.821 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8587 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.911 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7592 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5867 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2181 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8632 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8959 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.9367 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7301 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2095 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5663 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0944 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6427 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8077 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3421 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4155 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2102 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8096 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.093 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6431 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4192 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2057 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3418 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1298 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1318 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4991 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7112 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.067 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.716 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0645 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3557 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.0926 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0521 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.431 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9636 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.004 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5129 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0152 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1396 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1248 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2735 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2573 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6657 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2529 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2779 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3549 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4892 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.98 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9031 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.719 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3219 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8276 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1024 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.5004 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3509 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6828 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.08 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7705 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1021 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9382 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0602 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0198 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4577 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5019 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2495 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2811 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6772 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2664 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2642 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3397 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9926 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4768 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9193 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3338 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8147 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7361 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4696 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.321 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1282 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1024 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.749 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7002 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0054 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.6308 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0291 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5448 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0915 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4315 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.9904 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.3733 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0333 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.4036 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.2083 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5154 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.3645 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5684 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1592 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.006 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9644 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6545 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9742 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0037 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3773 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6439 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3857 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0046 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7568 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2215 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6567 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7769 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.1982 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.6784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C9H12O2|YHW14|09-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.63847114,0.70490348,1.44802756|C,-1.0288651 4,1.35685548,0.28606156|C,-1.02773114,-1.35653352,0.28751556|C,-0.6380 4114,-0.70302952,1.44884156|H,-0.17723514,1.25099148,2.26563656|H,-0.1 7646514,-1.24787652,2.26707856|C,0.58459286,0.69914648,-0.96045544|H,0 .25685286,1.41337848,-1.69139744|C,0.58472486,-0.70038952,-0.95948144| H,0.25813486,-1.41530052,-1.69029144|H,-0.87301614,-2.42993852,0.18619 056|H,-0.87475814,2.43021748,0.18330456|C,-2.11852714,-0.77206852,-0.5 7792944|H,-2.05592414,-1.15833252,-1.61206144|H,-3.09188414,-1.1378645 2,-0.18585244|C,-2.11911414,0.77051748,-0.57881644|H,-2.05673914,1.155 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.00000022,-0.00000031,0.00000128|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:30:27 2017.