Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12496. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\exo rerun\ts.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 -1.72497 0.94276 -0.02048 C -2.66928 1.54145 0.79866 C -2.58108 -1.17039 0.72443 C -1.68697 -0.46968 -0.06275 H -1.15014 1.52007 -0.73691 H -1.08605 -0.96894 -0.81673 C -4.36122 0.91808 -0.30925 H -4.1091 1.66987 -1.03431 C -4.35752 -0.47452 -0.37102 H -4.04783 -1.1749 -1.12058 H -2.72552 -2.24167 0.59091 H -2.85085 2.61572 0.74734 C -3.01723 -0.63564 2.06291 H -4.00895 -1.05279 2.33147 H -2.31174 -1.0196 2.82954 C -3.04544 0.90398 2.11345 H -4.04113 1.26556 2.43934 H -2.32811 1.26354 2.88083 O -5.41289 -0.985 0.41114 O -5.43835 1.34294 0.50517 C -6.09539 0.15078 1.00954 H -5.96178 0.10687 2.09797 H -7.13424 0.15321 0.65343 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3861 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4136 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1163 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3821 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5059 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.394 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4156 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0716 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4093 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1089 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1103 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5407 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1083 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1103 calculate D2E/DX2 analytically ! ! R22 R(17,22) 2.2689 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4539 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4517 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0975 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.8768 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4265 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8494 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.2036 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.7324 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1557 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.6081 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.61 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.5587 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.4973 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.9739 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.9028 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.2206 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.5311 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8226 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1757 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6767 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.3618 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.6837 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.3812 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6347 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.9496 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 110.9022 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.1071 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.222 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 84.7328 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.3427 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 133.2132 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.5896 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.5855 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9197 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.8705 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.9117 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7201 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5851 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5449 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8953 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.021 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.7208 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.6167 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.5399 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.7562 calculate D2E/DX2 analytically ! ! A43 A(16,17,22) 123.3422 calculate D2E/DX2 analytically ! ! A44 A(9,19,21) 107.2767 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 107.3255 calculate D2E/DX2 analytically ! ! A46 A(19,21,20) 106.6234 calculate D2E/DX2 analytically ! ! A47 A(19,21,22) 108.6498 calculate D2E/DX2 analytically ! ! A48 A(19,21,23) 108.1994 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 108.804 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 108.2801 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 115.9027 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 103.4055 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.3089 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.992 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2363 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 102.1328 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.5503 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.322 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.7144 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.2742 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3288 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.3401 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.299 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.454 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.7936 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.9177 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.3292 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -63.9897 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.0784 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1686 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.1709 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -34.1841 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.2883 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.887 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.5698 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5344 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3591 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5698 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.4656 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.3591 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.8242 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9874 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.2099 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.6018 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.3686 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.8197 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.13 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.6046 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4169 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6644 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.6011 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.3775 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.5514 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -162.714 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.7355 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.1939 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.995 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.1956 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.58 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3912 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.4183 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1363 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.6748 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.1346 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.1289 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -99.2978 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.2272 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.8405 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 4.6716 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.8034 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -111.1705 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 149.6606 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.8143 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.5162 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.1185 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.297 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.5495 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -1.002 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -158.2807 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 1.6984 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 125.4749 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -118.3337 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -121.9334 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.8431 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.0346 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.9344 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -114.2891 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 1.9024 calculate D2E/DX2 analytically ! ! D77 D(2,16,17,22) 97.8729 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,22) -27.5419 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,22) -146.0606 calculate D2E/DX2 analytically ! ! D80 D(16,17,22,21) -68.5916 calculate D2E/DX2 analytically ! ! D81 D(9,19,21,20) 2.367 calculate D2E/DX2 analytically ! ! D82 D(9,19,21,22) -114.7493 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,23) 118.6457 calculate D2E/DX2 analytically ! ! D84 D(7,20,21,19) -2.8491 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,22) 114.1649 calculate D2E/DX2 analytically ! ! D86 D(7,20,21,23) -119.0739 calculate D2E/DX2 analytically ! ! D87 D(19,21,22,17) 89.3384 calculate D2E/DX2 analytically ! ! D88 D(20,21,22,17) -26.3757 calculate D2E/DX2 analytically ! ! D89 D(23,21,22,17) -148.6324 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 -1.724971 0.942760 -0.020484 2 6 0 -2.669281 1.541445 0.798659 3 6 0 -2.581075 -1.170390 0.724430 4 6 0 -1.686966 -0.469676 -0.062746 5 1 0 -1.150141 1.520072 -0.736905 6 1 0 -1.086054 -0.968941 -0.816726 7 6 0 -4.361219 0.918082 -0.309253 8 1 0 -4.109102 1.669869 -1.034311 9 6 0 -4.357518 -0.474517 -0.371021 10 1 0 -4.047826 -1.174900 -1.120584 11 1 0 -2.725518 -2.241669 0.590915 12 1 0 -2.850847 2.615720 0.747340 13 6 0 -3.017227 -0.635643 2.062908 14 1 0 -4.008954 -1.052794 2.331467 15 1 0 -2.311743 -1.019602 2.829536 16 6 0 -3.045438 0.903977 2.113446 17 1 0 -4.041126 1.265562 2.439337 18 1 0 -2.328105 1.263543 2.880826 19 8 0 -5.412894 -0.985000 0.411143 20 8 0 -5.438354 1.342939 0.505166 21 6 0 -6.095385 0.150776 1.009539 22 1 0 -5.961775 0.106871 2.097966 23 1 0 -7.134240 0.153212 0.653432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386052 0.000000 3 C 2.398586 2.714284 0.000000 4 C 1.413579 2.398243 1.382055 0.000000 5 H 1.084886 2.160139 3.379594 2.168356 0.000000 6 H 2.167214 3.379070 2.156579 1.085747 2.491117 7 C 2.652131 2.116295 2.932427 3.022957 3.294890 8 H 2.690839 2.334386 3.673569 3.374661 2.977640 9 C 3.010291 2.877916 2.200000 2.688290 3.794670 10 H 3.330219 3.600335 2.357001 2.681422 3.975759 11 H 3.393448 3.789231 1.089187 2.155417 4.289011 12 H 2.157764 1.090718 3.795778 3.395663 2.509149 13 C 2.915785 2.541477 1.505891 2.513075 3.996507 14 H 3.838032 3.297620 2.152960 3.385840 4.920097 15 H 3.509670 3.288048 2.127616 3.009661 4.529764 16 C 2.509740 1.508816 2.539291 2.910014 3.477963 17 H 3.394038 2.156361 3.317607 3.848836 4.302451 18 H 2.980650 2.128156 3.261605 3.475590 3.813317 19 O 4.183699 3.749734 2.855121 3.791130 5.075871 20 O 3.771693 2.791650 3.811685 4.204879 4.467985 21 C 4.559463 3.703595 3.765255 4.579183 5.420376 22 H 4.810099 3.819256 3.866152 4.824425 5.760682 23 H 5.507971 4.678049 4.742180 5.529348 6.293710 6 7 8 9 10 6 H 0.000000 7 C 3.813803 0.000000 8 H 4.018642 1.074456 0.000000 9 C 3.338500 1.393973 2.258330 0.000000 10 H 2.984433 2.266505 2.846736 1.071583 0.000000 11 H 2.507814 3.670129 4.455984 2.590670 2.411581 12 H 4.290756 2.505910 2.377419 3.615294 4.392118 13 C 3.483218 3.138076 4.012523 2.783227 3.389329 14 H 4.296684 3.313887 4.330287 2.785560 3.454429 15 H 3.847091 4.219830 5.039153 3.837431 4.317586 16 C 3.991606 2.756982 3.409743 3.129597 3.973092 17 H 4.932281 2.788897 3.497759 3.320556 4.316125 18 H 4.494282 3.798618 4.320341 4.208786 4.991465 19 O 4.497718 2.290570 3.292042 1.409323 2.060500 20 O 5.102421 1.415628 2.060045 2.288899 3.303959 21 C 5.448156 2.309827 3.229595 2.305888 3.238416 22 H 5.781475 3.002423 3.960621 3.001258 3.957929 23 H 6.324646 3.033387 3.781559 3.025514 3.799601 11 12 13 14 15 11 H 0.000000 12 H 4.861523 0.000000 13 C 2.197994 3.511376 0.000000 14 H 2.467824 4.160368 1.108901 0.000000 15 H 2.583811 4.223948 1.110338 1.769096 0.000000 16 C 3.509350 2.198676 1.540708 2.191997 2.179736 17 H 4.177099 2.470333 2.191951 2.321087 2.892230 18 H 4.205727 2.579419 2.179630 2.914184 2.283780 19 O 2.972125 4.431963 2.930802 2.379766 3.932806 20 O 4.496248 2.893754 3.493308 3.334381 4.556313 21 C 4.153919 4.083102 3.347103 2.747593 4.358683 22 H 4.273196 4.218576 3.036926 2.283168 3.889328 23 H 5.017588 4.941682 4.422523 3.746687 5.419170 16 17 18 19 20 16 C 0.000000 17 H 1.108306 0.000000 18 H 1.110282 1.768999 0.000000 19 O 3.474323 3.325710 4.546559 0.000000 20 O 2.916385 2.387310 3.914551 2.329976 0.000000 21 C 3.329880 2.739900 4.351134 1.453912 1.451666 22 H 3.023349 2.268919 3.892855 2.082985 2.082990 23 H 4.406086 3.740873 5.412306 2.077802 2.076888 21 22 23 21 C 0.000000 22 H 1.097476 0.000000 23 H 1.098198 1.861048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004296 0.756890 -0.677382 2 6 0 1.059986 1.355575 0.141761 3 6 0 1.148192 -1.356260 0.067532 4 6 0 2.042301 -0.655546 -0.719644 5 1 0 2.579126 1.334202 -1.393803 6 1 0 2.643213 -1.154811 -1.473624 7 6 0 -0.631952 0.732212 -0.966151 8 1 0 -0.379835 1.483999 -1.691209 9 6 0 -0.628251 -0.660387 -1.027919 10 1 0 -0.318559 -1.360770 -1.777482 11 1 0 1.003749 -2.427539 -0.065983 12 1 0 0.878420 2.429850 0.090442 13 6 0 0.712040 -0.821513 1.406010 14 1 0 -0.279687 -1.238664 1.674569 15 1 0 1.417524 -1.205472 2.172638 16 6 0 0.683829 0.718107 1.456548 17 1 0 -0.311859 1.079692 1.782439 18 1 0 1.401162 1.077673 2.223928 19 8 0 -1.683627 -1.170870 -0.245755 20 8 0 -1.709087 1.157069 -0.151732 21 6 0 -2.366118 -0.035094 0.352641 22 1 0 -2.232508 -0.078999 1.441068 23 1 0 -3.404973 -0.032658 -0.003466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013388 1.0972741 1.0216519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.787570345667 1.430315382900 -1.280066398210 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 2.003082897692 2.561665814988 0.267889535460 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 2.169768821249 -2.562959628507 0.127617054342 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 3.859389772915 -1.238801826954 -1.359930004038 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 4.873841461038 2.521277113046 -2.633905884058 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 4.994949019170 -2.182275780651 -2.784745713711 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 -1.194216385964 1.383680001747 -1.825760723877 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 -0.717784507743 2.804351610834 -3.195921774335 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 -1.187222129393 -1.247950720173 -1.942485327653 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 -0.601988872656 -2.571482693762 -3.358954116998 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 1.896811401875 -4.587383589849 -0.124689730290 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 1.659972589392 4.591751306830 0.170910680047 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 1.345560842963 -1.552434367186 2.656973909235 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 -0.528531471751 -2.340735783968 3.164476869757 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 2.678732498909 -2.278011530859 4.105690875037 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 1.292249358741 1.357025773826 2.752476888539 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 -0.589328373766 2.040322125781 3.368321627711 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 2.647812176667 2.036507236341 4.202614928392 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 -3.181593597261 -2.212624073765 -0.464409576651 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 -3.229706660088 2.186543083349 -0.286731856459 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 -4.471314985466 -0.066318671767 0.666394982363 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 -4.218828664866 -0.149287061159 2.723223928002 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 -6.434466427910 -0.061715582495 -0.006549721640 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 383.3893745756 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) = -0.557251973379E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 0.9999 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.15D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=9.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.68D-04 Max=2.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.85D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.81D-06 Max=8.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.63D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.82D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=9.96D-08 Max=1.46D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.70D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=2.25D-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 -- -1.17094 -1.08420 -1.06240 -0.97249 -0.94765 Alpha occ. eigenvalues -- -0.94497 -0.87209 -0.80622 -0.78477 -0.76409 Alpha occ. eigenvalues -- -0.65802 -0.64669 -0.62490 -0.59900 -0.57285 Alpha occ. eigenvalues -- -0.57100 -0.55785 -0.52498 -0.50456 -0.50113 Alpha occ. eigenvalues -- -0.49146 -0.48953 -0.47483 -0.46339 -0.43279 Alpha occ. eigenvalues -- -0.42453 -0.42245 -0.39310 -0.31077 -0.30032 Alpha virt. eigenvalues -- 0.00977 0.01796 0.05859 0.07853 0.08610 Alpha virt. eigenvalues -- 0.10882 0.15052 0.15317 0.15889 0.16688 Alpha virt. eigenvalues -- 0.17753 0.17891 0.18424 0.18489 0.19587 Alpha virt. eigenvalues -- 0.20308 0.20754 0.20868 0.21468 0.21784 Alpha virt. eigenvalues -- 0.22344 0.23076 0.23451 0.23732 0.23943 Alpha virt. eigenvalues -- 0.24034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17094 -1.08420 -1.06240 -0.97249 -0.94765 1 1 C 1S 0.05072 0.35370 0.00495 0.13992 0.28453 2 1PX -0.02430 -0.08933 -0.00749 -0.01823 0.04022 3 1PY -0.00936 -0.06540 0.01349 -0.02062 -0.14368 4 1PZ 0.01337 0.07298 0.00248 -0.03573 -0.04793 5 2 C 1S 0.07761 0.35377 0.03787 0.00535 -0.10944 6 1PX -0.01858 0.04086 -0.01764 0.01684 0.11101 7 1PY -0.02635 -0.10740 0.00564 0.00825 -0.02979 8 1PZ -0.00016 0.00210 -0.00296 -0.13082 -0.13368 9 3 C 1S 0.07341 0.34736 -0.05415 -0.03834 0.20031 10 1PX -0.01761 0.03429 0.01231 0.01997 0.13170 11 1PY 0.02521 0.11026 -0.00088 0.00190 0.03330 12 1PZ 0.00190 0.00833 0.00260 -0.12792 -0.13665 13 4 C 1S 0.05004 0.35238 -0.02622 0.11972 0.44997 14 1PX -0.02389 -0.09066 0.01091 -0.01131 -0.01882 15 1PY 0.00781 0.05716 0.01000 0.03658 0.02874 16 1PZ 0.01372 0.07658 -0.00589 -0.03932 0.00125 17 5 H 1S 0.01283 0.10607 0.00324 0.06608 0.11980 18 6 H 1S 0.01259 0.10552 -0.00983 0.05729 0.19521 19 7 C 1S 0.29198 0.08706 0.15850 0.37377 -0.22260 20 1PX -0.12811 0.09608 -0.11867 0.00623 -0.00249 21 1PY -0.07709 -0.01231 0.10545 -0.07670 0.01864 22 1PZ 0.10007 -0.00467 0.08865 -0.05332 0.00248 23 8 H 1S 0.07263 0.05443 0.06552 0.16680 -0.09629 24 9 C 1S 0.29538 0.07287 -0.15620 0.36679 -0.16912 25 1PX -0.13221 0.09971 0.11081 0.00314 0.02957 26 1PY 0.06436 0.02359 0.11849 0.08580 -0.05725 27 1PZ 0.11006 -0.00995 -0.08032 -0.04459 -0.00071 28 10 H 1S 0.07243 0.05005 -0.06636 0.15966 -0.04750 29 11 H 1S 0.02619 0.11065 -0.02781 -0.01067 0.07495 30 12 H 1S 0.02817 0.11404 0.02397 0.01003 -0.07306 31 13 C 1S 0.08040 0.32155 -0.03363 -0.31190 -0.20041 32 1PX -0.01140 0.03535 0.00298 0.00533 0.04189 33 1PY 0.01401 0.05375 0.01327 -0.04818 -0.09198 34 1PZ -0.02281 -0.07656 0.01279 -0.03476 -0.07021 35 14 H 1S 0.04728 0.11164 -0.02346 -0.14463 -0.09686 36 15 H 1S 0.02489 0.12445 -0.01249 -0.14292 -0.08613 37 16 C 1S 0.08174 0.32453 0.01700 -0.29254 -0.35398 38 1PX -0.01140 0.03630 -0.00663 0.00543 0.02076 39 1PY -0.01204 -0.04538 0.01696 0.06245 0.00435 40 1PZ -0.02457 -0.08157 -0.00825 -0.03900 -0.01372 41 17 H 1S 0.04760 0.11294 0.01829 -0.13677 -0.16621 42 18 H 1S 0.02534 0.12649 0.00567 -0.13383 -0.15751 43 19 O 1S 0.47688 -0.16414 -0.61698 -0.04928 0.01989 44 1PX 0.05570 0.03401 -0.05489 0.16615 -0.11550 45 1PY 0.21369 -0.05400 -0.08578 -0.03881 0.03572 46 1PZ -0.02593 -0.00569 0.03350 -0.15856 0.08307 47 20 O 1S 0.46389 -0.13071 0.63068 -0.05481 0.08165 48 1PX 0.05844 0.03793 0.05345 0.16889 -0.15092 49 1PY -0.20783 0.05070 -0.09130 0.05708 -0.06091 50 1PZ -0.04032 -0.00456 -0.03741 -0.15574 0.09429 51 21 C 1S 0.33075 -0.12007 0.01037 -0.35327 0.26309 52 1PX 0.15224 -0.02377 -0.00004 0.02400 -0.03076 53 1PY 0.00447 0.00418 0.24993 -0.00006 0.02205 54 1PZ -0.11685 0.04113 0.00768 -0.04379 0.00011 55 22 H 1S 0.10761 -0.02825 0.00338 -0.18366 0.10486 56 23 H 1S 0.10091 -0.04774 0.00371 -0.15871 0.12973 6 7 8 9 10 O O O O O Eigenvalues -- -0.94497 -0.87209 -0.80622 -0.78477 -0.76409 1 1 C 1S 0.34777 -0.07797 -0.00159 0.30320 -0.19265 2 1PX -0.07482 -0.02397 0.01435 -0.01913 -0.18007 3 1PY 0.12622 0.01423 -0.01421 0.19059 0.21760 4 1PZ 0.05778 -0.01225 0.02396 -0.00930 0.15840 5 2 C 1S 0.44230 -0.03098 0.04474 0.05612 0.36509 6 1PX 0.07480 -0.04083 0.02851 0.17802 -0.02674 7 1PY 0.01050 -0.00255 -0.01374 -0.00093 0.13830 8 1PZ -0.04161 -0.01966 0.11202 -0.23845 -0.00984 9 3 C 1S -0.41085 -0.02091 -0.07442 -0.07007 0.36085 10 1PX 0.01042 -0.03833 -0.01854 -0.17621 -0.02927 11 1PY 0.02781 -0.00157 0.00696 -0.01833 -0.13917 12 1PZ -0.04172 -0.01312 -0.10714 0.23949 -0.01880 13 4 C 1S -0.10292 -0.07436 0.01680 -0.28965 -0.20076 14 1PX 0.07315 -0.02353 -0.00327 0.01436 -0.16785 15 1PY 0.19305 -0.01767 0.00441 0.20329 -0.23111 16 1PZ -0.06205 -0.01102 -0.03148 0.01357 0.14470 17 5 H 1S 0.15502 -0.03489 -0.00968 0.19445 -0.13858 18 6 H 1S -0.04985 -0.03326 0.01794 -0.18649 -0.14389 19 7 C 1S -0.00858 0.25825 -0.33155 -0.09434 -0.05296 20 1PX 0.05715 0.11542 0.02835 0.02479 0.06594 21 1PY 0.07306 -0.21012 -0.23456 -0.06184 0.07101 22 1PZ 0.00719 -0.12106 0.02473 -0.01344 0.03236 23 8 H 1S 0.03555 0.10287 -0.25057 -0.05321 0.00814 24 9 C 1S -0.16223 0.25750 0.34063 0.09246 -0.02633 25 1PX -0.03830 0.11447 -0.02157 -0.02100 0.05749 26 1PY 0.03763 0.22192 -0.22647 -0.06579 -0.09097 27 1PZ 0.00476 -0.10165 -0.04456 0.00523 0.02113 28 10 H 1S -0.10179 0.10196 0.25376 0.05456 0.03068 29 11 H 1S -0.20341 -0.00624 -0.02506 -0.02247 0.25204 30 12 H 1S 0.20452 -0.01276 0.00234 0.01170 0.25213 31 13 C 1S -0.30753 -0.01875 -0.16374 0.31999 -0.15226 32 1PX -0.02041 -0.02548 -0.01488 -0.02423 0.04396 33 1PY 0.11172 -0.00350 0.09943 -0.17162 -0.14559 34 1PZ 0.06440 -0.00230 0.00219 0.02839 -0.19393 35 14 H 1S -0.14020 0.01050 -0.08769 0.19439 -0.08523 36 15 H 1S -0.14232 -0.01749 -0.09652 0.17892 -0.10190 37 16 C 1S 0.13036 -0.03047 0.17695 -0.31523 -0.15450 38 1PX 0.03320 -0.02672 0.00981 0.03018 0.03667 39 1PY 0.14975 -0.00429 0.08745 -0.17320 0.15827 40 1PZ -0.08199 -0.00065 0.01597 -0.03439 -0.18467 41 17 H 1S 0.05725 0.00479 0.09435 -0.19292 -0.08846 42 18 H 1S 0.06505 -0.02409 0.10442 -0.17490 -0.10127 43 19 O 1S 0.10177 -0.37021 -0.11592 -0.04448 0.03235 44 1PX -0.10919 -0.09603 0.28446 0.11486 -0.00079 45 1PY 0.03711 0.16480 -0.04724 -0.02065 -0.03950 46 1PZ 0.06604 0.07959 -0.24754 -0.06969 0.01786 47 20 O 1S -0.07134 -0.37792 0.10450 0.04971 0.03927 48 1PX -0.00547 -0.09103 -0.28160 -0.11759 -0.02984 49 1PY 0.00015 -0.17032 -0.07670 -0.02625 0.03020 50 1PZ 0.01975 0.06274 0.23948 0.06696 0.04731 51 21 C 1S 0.11649 0.43428 0.00281 -0.00039 0.04377 52 1PX -0.01320 -0.09896 -0.00393 -0.00168 -0.02660 53 1PY -0.06348 -0.00815 0.27540 0.10086 0.01327 54 1PZ 0.00170 0.07994 0.01221 0.00289 0.01835 55 22 H 1S 0.05001 0.23255 0.00200 -0.00109 0.02218 56 23 H 1S 0.05701 0.23152 0.00151 0.00030 0.03234 11 12 13 14 15 O O O O O Eigenvalues -- -0.65802 -0.64669 -0.62490 -0.59900 -0.57285 1 1 C 1S -0.01161 0.02191 -0.04379 -0.23034 0.02635 2 1PX -0.06745 0.05850 -0.18943 -0.12303 0.05659 3 1PY -0.06352 0.03051 -0.20996 -0.13459 -0.06480 4 1PZ 0.12361 -0.15372 0.15932 0.09999 0.03182 5 2 C 1S 0.03037 -0.00882 -0.04981 0.21969 0.00035 6 1PX 0.03180 -0.11905 -0.02672 -0.14212 -0.00648 7 1PY -0.13396 0.11185 -0.29012 0.17224 -0.02945 8 1PZ 0.03974 -0.05788 -0.02253 0.00335 0.07407 9 3 C 1S 0.03129 -0.01964 -0.06123 -0.21776 0.01778 10 1PX 0.02105 -0.10217 -0.03109 0.13478 -0.00899 11 1PY 0.12578 -0.10940 0.29929 0.17753 0.02254 12 1PZ 0.04746 -0.06577 -0.00215 0.00859 0.07842 13 4 C 1S -0.01848 0.03308 -0.03000 0.23020 0.01328 14 1PX -0.07101 0.06395 -0.19402 0.13315 0.04080 15 1PY 0.05589 -0.02438 0.18185 -0.12314 0.07290 16 1PZ 0.12807 -0.15958 0.16838 -0.10931 0.04964 17 5 H 1S -0.10184 0.10518 -0.22814 -0.25212 -0.00347 18 6 H 1S -0.10708 0.11640 -0.21556 0.25430 -0.02407 19 7 C 1S -0.07423 0.01172 0.04099 0.03753 -0.01552 20 1PX -0.06005 0.09557 0.13872 0.10322 -0.24907 21 1PY -0.26999 0.04620 0.09025 0.03513 0.17791 22 1PZ 0.23233 0.14934 -0.02334 -0.05253 0.20457 23 8 H 1S -0.26881 -0.01172 0.08783 0.08425 -0.05995 24 9 C 1S -0.07414 0.01189 0.03925 -0.04415 -0.02772 25 1PX -0.06803 0.09531 0.14709 -0.11341 -0.25690 26 1PY 0.24994 -0.05863 -0.08837 0.02382 -0.18935 27 1PZ 0.25123 0.14091 -0.03681 0.06973 0.20411 28 10 H 1S -0.26748 -0.00355 0.09623 -0.09691 -0.08150 29 11 H 1S -0.07537 0.07552 -0.21785 -0.24415 -0.01041 30 12 H 1S -0.08110 0.08342 -0.20550 0.24441 -0.01931 31 13 C 1S -0.03566 -0.02326 -0.01246 0.16940 -0.01227 32 1PX 0.02803 -0.22994 -0.01668 -0.00613 0.01127 33 1PY 0.03555 -0.06687 0.14861 -0.06828 -0.01368 34 1PZ -0.12728 0.01861 -0.14367 0.17324 -0.09325 35 14 H 1S -0.05960 0.16712 -0.04646 0.12567 -0.02190 36 15 H 1S -0.06997 -0.07999 -0.11527 0.17353 -0.04256 37 16 C 1S -0.03599 -0.03408 -0.02170 -0.16660 -0.00463 38 1PX 0.02889 -0.23385 -0.01129 0.00460 0.00445 39 1PY -0.02675 0.05221 -0.14279 -0.06072 0.02272 40 1PZ -0.13095 0.01610 -0.16016 -0.17511 -0.07854 41 17 H 1S -0.06222 0.15992 -0.05583 -0.12814 -0.01246 42 18 H 1S -0.06891 -0.09320 -0.12163 -0.17099 -0.03304 43 19 O 1S -0.14567 -0.00456 0.12369 0.01954 -0.15381 44 1PX 0.09468 0.24080 0.01860 0.12969 0.32483 45 1PY 0.27837 -0.05947 -0.21155 -0.02885 0.01930 46 1PZ 0.09577 0.22503 0.10416 -0.12950 -0.29808 47 20 O 1S -0.14471 -0.00544 0.12358 -0.03391 -0.15364 48 1PX 0.09975 0.23628 0.02138 -0.13134 0.31530 49 1PY -0.28035 0.04397 0.20096 -0.05653 0.01033 50 1PZ 0.07365 0.23312 0.11187 0.10381 -0.28548 51 21 C 1S -0.10053 0.01306 0.02891 0.00178 0.14268 52 1PX 0.31014 0.23864 -0.04936 -0.01244 -0.31489 53 1PY 0.00598 -0.01204 -0.01331 0.15918 -0.00302 54 1PZ -0.07503 0.41353 0.22623 -0.01156 0.15198 55 22 H 1S -0.08834 0.30419 0.16060 -0.01253 0.15971 56 23 H 1S -0.22900 -0.22058 0.00262 0.01158 0.25667 16 17 18 19 20 O O O O O Eigenvalues -- -0.57100 -0.55785 -0.52498 -0.50456 -0.50113 1 1 C 1S 0.05249 -0.00583 -0.01001 -0.01541 0.01681 2 1PX 0.02672 0.00142 0.24477 0.18378 -0.05878 3 1PY 0.03226 0.10701 -0.27291 0.00992 -0.16427 4 1PZ -0.07404 0.12963 -0.08080 -0.23545 0.10100 5 2 C 1S -0.12052 -0.01705 0.01513 -0.08234 0.01120 6 1PX -0.01227 0.20059 -0.15647 -0.16754 0.02353 7 1PY -0.06318 0.03367 0.02941 0.37982 -0.06658 8 1PZ -0.06175 -0.02728 0.35575 -0.03774 0.03480 9 3 C 1S 0.11598 -0.02436 0.01563 0.08280 -0.02066 10 1PX 0.02388 0.20634 -0.15506 0.13520 -0.05059 11 1PY -0.05844 -0.00013 -0.06074 0.38545 -0.07771 12 1PZ 0.03757 -0.02232 0.35730 0.08139 0.00638 13 4 C 1S -0.05433 0.00272 -0.00549 0.01930 0.01211 14 1PX -0.04223 0.01184 0.23376 -0.18077 0.00314 15 1PY 0.01738 -0.11751 0.28748 0.03765 0.14992 16 1PZ 0.08325 0.12068 -0.07003 0.25375 0.00744 17 5 H 1S 0.08402 -0.02298 0.02481 0.18399 -0.12843 18 6 H 1S -0.09136 -0.01514 0.03323 -0.20826 -0.04672 19 7 C 1S 0.19205 0.02764 0.03961 -0.04923 -0.05757 20 1PX 0.18001 -0.06371 0.03928 0.00986 -0.08332 21 1PY 0.12499 0.01900 -0.06500 0.07323 0.38939 22 1PZ -0.25381 -0.04029 -0.05869 -0.00471 -0.17495 23 8 H 1S 0.31540 0.03039 0.01803 0.02778 0.23944 24 9 C 1S -0.18858 0.03938 0.03321 0.02426 -0.07115 25 1PX -0.17189 -0.05188 0.03671 -0.02914 -0.06111 26 1PY 0.11449 -0.02151 0.07314 -0.07969 -0.37360 27 1PZ 0.24184 -0.04748 -0.04809 -0.07021 -0.18247 28 10 H 1S -0.30883 0.04047 0.00879 0.06870 0.22450 29 11 H 1S 0.08998 -0.03095 0.03812 -0.26283 0.05823 30 12 H 1S -0.09733 -0.00914 0.03909 0.26416 -0.04123 31 13 C 1S -0.07260 -0.02507 -0.00679 0.03467 -0.01198 32 1PX 0.04565 0.37677 0.20577 0.17722 -0.09661 33 1PY 0.03711 -0.01181 -0.25658 0.01689 -0.06065 34 1PZ -0.09039 0.21759 -0.23181 -0.13604 0.01213 35 14 H 1S -0.08733 -0.18789 -0.10360 -0.13271 0.07680 36 15 H 1S -0.06672 0.26451 0.03926 0.02563 -0.03178 37 16 C 1S 0.07244 -0.03527 -0.00606 -0.03326 0.00198 38 1PX -0.03711 0.37793 0.19090 -0.20067 -0.00870 39 1PY 0.01536 0.00884 0.27855 0.00843 0.05509 40 1PZ 0.11151 0.20716 -0.21495 0.12003 -0.02532 41 17 H 1S 0.08517 -0.19015 -0.10327 0.14760 0.01260 42 18 H 1S 0.07472 0.25705 0.04360 -0.04889 -0.00521 43 19 O 1S 0.08928 -0.00655 0.04891 -0.04609 -0.12394 44 1PX 0.27238 0.11779 -0.03865 -0.07248 0.00257 45 1PY -0.11995 -0.00831 -0.07405 0.14436 0.27529 46 1PZ -0.15287 0.06765 0.07125 -0.09593 -0.02109 47 20 O 1S -0.07690 -0.00067 0.04129 -0.00624 -0.13181 48 1PX -0.28212 0.12696 -0.04596 0.05626 -0.02637 49 1PY -0.12705 0.01572 0.05348 0.01489 -0.30316 50 1PZ 0.16911 0.05913 0.08257 0.08933 -0.09562 51 21 C 1S -0.00397 0.04298 -0.00912 0.01166 0.06334 52 1PX 0.01152 0.16207 0.02578 0.07667 0.35227 53 1PY 0.33224 -0.01975 0.00533 -0.03431 0.01428 54 1PZ 0.02695 0.31856 0.06736 -0.02913 -0.10025 55 22 H 1S 0.00828 0.24428 0.03300 -0.00664 -0.00378 56 23 H 1S -0.01562 -0.16208 -0.03970 -0.04375 -0.20520 21 22 23 24 25 O O O O O Eigenvalues -- -0.49146 -0.48953 -0.47483 -0.46339 -0.43279 1 1 C 1S -0.05292 -0.01771 0.03285 -0.03298 -0.03681 2 1PX 0.13550 0.00770 -0.10503 -0.12595 -0.12285 3 1PY 0.28867 -0.00022 -0.01529 -0.13124 -0.02195 4 1PZ -0.14198 0.02554 0.00339 -0.20692 0.10010 5 2 C 1S 0.01206 -0.00355 0.01366 -0.02144 -0.03807 6 1PX -0.03187 0.05461 -0.09469 -0.20343 0.14315 7 1PY -0.08204 0.03766 -0.21511 0.03424 0.13339 8 1PZ 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0.05248 -0.01614 -0.16896 0.06064 36 15 H 1S -0.33774 -0.01933 0.00227 0.02538 0.19385 37 16 C 1S 0.06910 -0.02357 -0.00765 -0.08111 -0.13512 38 1PX 0.36646 0.02404 0.01853 0.10258 -0.02193 39 1PY 0.04314 0.00611 -0.01677 -0.01330 -0.03905 40 1PZ 0.03263 0.01669 0.00434 0.06431 -0.08222 41 17 H 1S 0.28541 0.03083 0.03153 0.15170 0.10378 42 18 H 1S -0.33738 -0.01257 -0.00470 -0.04604 0.15718 43 19 O 1S 0.00229 0.00742 -0.02437 0.00393 0.00123 44 1PX -0.00829 0.05584 0.01547 -0.00264 -0.01432 45 1PY 0.00873 -0.02111 -0.06918 0.00813 0.01287 46 1PZ -0.01330 -0.04822 -0.04704 0.00338 0.00582 47 20 O 1S 0.00324 -0.01093 0.02177 -0.00423 0.00101 48 1PX -0.00793 0.04874 0.02892 0.00448 -0.01474 49 1PY -0.01003 0.06597 -0.03250 0.01074 -0.01406 50 1PZ -0.01315 -0.06552 -0.00153 -0.00239 0.00525 51 21 C 1S 0.04375 0.07003 0.02650 -0.00032 0.00102 52 1PX 0.00349 0.02410 0.01132 0.00085 -0.01217 53 1PY -0.00452 0.02202 -0.05306 0.00925 -0.00203 54 1PZ 0.08207 -0.00553 -0.00792 -0.00216 0.02500 55 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1.12992 25 1PX 0.91065 26 1PY 0.97279 27 1PZ 0.98349 28 10 H 1S 0.81958 29 11 H 1S 0.86968 30 12 H 1S 0.87023 31 13 C 1S 1.08527 32 1PX 1.13829 33 1PY 1.00138 34 1PZ 1.03142 35 14 H 1S 0.85714 36 15 H 1S 0.86219 37 16 C 1S 1.08620 38 1PX 1.14146 39 1PY 0.99804 40 1PZ 1.03383 41 17 H 1S 0.85736 42 18 H 1S 0.86192 43 19 O 1S 1.85703 44 1PX 1.48719 45 1PY 1.40075 46 1PZ 1.67542 47 20 O 1S 1.85789 48 1PX 1.48706 49 1PY 1.39127 50 1PZ 1.69211 51 21 C 1S 1.12627 52 1PX 0.96606 53 1PY 0.69092 54 1PZ 1.00855 55 22 H 1S 0.87595 56 23 H 1S 0.87194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.073295 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.090849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194102 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857369 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858617 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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0.000000 0.000000 0.000000 0.000000 13 C 4.256359 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857139 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862192 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259530 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857363 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861923 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 6.420394 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.428325 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791805 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875946 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871942 Mulliken charges: 1 1 C -0.211535 2 C -0.073295 3 C -0.090849 4 C -0.194102 5 H 0.142631 6 H 0.141383 7 C 0.006797 8 H 0.178216 9 C 0.003154 10 H 0.180422 11 H 0.130324 12 H 0.129772 13 C -0.256359 14 H 0.142861 15 H 0.137808 16 C -0.259530 17 H 0.142637 18 H 0.138077 19 O -0.420394 20 O -0.428325 21 C 0.208195 22 H 0.124054 23 H 0.128058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068904 2 C 0.056477 3 C 0.039476 4 C -0.052719 7 C 0.185013 9 C 0.183577 13 C 0.024310 16 C 0.021184 19 O -0.420394 20 O -0.428325 21 C 0.460307 APT charges: 1 1 C -0.211535 2 C -0.073295 3 C -0.090849 4 C -0.194102 5 H 0.142631 6 H 0.141383 7 C 0.006797 8 H 0.178216 9 C 0.003154 10 H 0.180422 11 H 0.130324 12 H 0.129772 13 C -0.256359 14 H 0.142861 15 H 0.137808 16 C -0.259530 17 H 0.142637 18 H 0.138077 19 O -0.420394 20 O -0.428325 21 C 0.208195 22 H 0.124054 23 H 0.128058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068904 2 C 0.056477 3 C 0.039476 4 C -0.052719 7 C 0.185013 9 C 0.183577 13 C 0.024310 16 C 0.021184 19 O -0.420394 20 O -0.428325 21 C 0.460307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1236 Y= -0.0388 Z= 0.2371 Tot= 0.2702 N-N= 3.833893745756D+02 E-N=-6.904883667381D+02 KE=-3.755362460010D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170943 -1.025573 2 O -1.084200 -1.115488 3 O -1.062404 -0.869254 4 O -0.972490 -0.973277 5 O -0.947655 -0.969844 6 O -0.944967 -0.979812 7 O -0.872087 -0.804060 8 O -0.806216 -0.746024 9 O -0.784768 -0.808185 10 O -0.764085 -0.793171 11 O -0.658018 -0.623082 12 O -0.646688 -0.617542 13 O -0.624895 -0.619449 14 O -0.599003 -0.642367 15 O -0.572851 -0.472128 16 O -0.570999 -0.540558 17 O -0.557854 -0.580323 18 O -0.524979 -0.499939 19 O -0.504565 -0.525536 20 O -0.501128 -0.464525 21 O -0.491457 -0.517334 22 O -0.489535 -0.347828 23 O -0.474825 -0.407314 24 O -0.463385 -0.467490 25 O -0.432786 -0.424748 26 O -0.424528 -0.433899 27 O -0.422451 -0.443594 28 O -0.393100 -0.388633 29 O -0.310767 -0.363827 30 O -0.300322 -0.312008 31 V 0.009767 -0.290375 32 V 0.017962 -0.291460 33 V 0.058594 -0.187611 34 V 0.078529 -0.152245 35 V 0.086104 -0.258880 36 V 0.108825 -0.133960 37 V 0.150522 -0.219176 38 V 0.153166 -0.229511 39 V 0.158889 -0.134377 40 V 0.166879 -0.180343 41 V 0.177528 -0.273252 42 V 0.178905 -0.223494 43 V 0.184244 -0.187148 44 V 0.184894 -0.246019 45 V 0.195871 -0.234600 46 V 0.203080 -0.260193 47 V 0.207540 -0.257700 48 V 0.208678 -0.243246 49 V 0.214681 -0.268672 50 V 0.217838 -0.266354 51 V 0.223441 -0.252435 52 V 0.230763 -0.264621 53 V 0.234511 -0.249384 54 V 0.237319 -0.263550 55 V 0.239428 -0.213069 56 V 0.240340 -0.246991 Total kinetic energy from orbitals=-3.755362460010D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.650 1.318 83.800 -12.205 0.727 46.138 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 -0.000023010 -0.000047581 -0.000010398 2 6 0.005898577 0.002120679 0.003962898 3 6 0.004848250 -0.001854304 0.003003447 4 6 -0.000036789 0.000027434 0.000003965 5 1 0.000005639 0.000024263 -0.000012088 6 1 0.000011491 -0.000022878 -0.000004730 7 6 -0.005952543 -0.002143397 -0.003937260 8 1 0.000009760 -0.000004768 -0.000006190 9 6 -0.004847871 0.001889877 -0.002971815 10 1 0.000031115 -0.000012260 0.000004295 11 1 0.000006707 -0.000015868 -0.000002680 12 1 -0.000018475 0.000011405 0.000000744 13 6 0.000007910 0.000024983 -0.000027494 14 1 0.000006070 -0.000005213 -0.000004825 15 1 -0.000005688 -0.000009255 0.000011821 16 6 0.000023680 -0.000003758 -0.000022283 17 1 0.000013227 -0.000003138 -0.000004146 18 1 0.000005577 0.000011462 0.000003743 19 8 -0.000020908 0.000016626 0.000007722 20 8 0.000024342 0.000010106 0.000019523 21 6 -0.000000043 -0.000019325 -0.000020427 22 1 0.000007215 0.000003809 0.000012603 23 1 0.000005765 0.000001101 -0.000006425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952543 RMS 0.001625916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006572712 RMS 0.000707347 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 --- -0.08133 0.00144 0.00188 0.00279 0.00389 Eigenvalues --- 0.01006 0.01064 0.01236 0.01409 0.01678 Eigenvalues --- 0.01851 0.01871 0.02247 0.02345 0.02475 Eigenvalues --- 0.02729 0.02950 0.03046 0.03207 0.03470 Eigenvalues --- 0.03712 0.04168 0.04606 0.04663 0.04769 Eigenvalues --- 0.05059 0.05487 0.05780 0.05880 0.06484 Eigenvalues --- 0.06644 0.06889 0.07585 0.07952 0.10212 Eigenvalues --- 0.10347 0.10366 0.11000 0.13700 0.16617 Eigenvalues --- 0.22299 0.23084 0.23200 0.23641 0.24686 Eigenvalues --- 0.25124 0.25405 0.26220 0.26299 0.26507 Eigenvalues --- 0.26673 0.26954 0.27634 0.29511 0.30991 Eigenvalues --- 0.31982 0.32922 0.34270 0.35498 0.40812 Eigenvalues --- 0.49762 0.50447 0.58924 Eigenvectors required to have negative eigenvalues: R4 R8 D58 R2 D60 1 -0.58834 -0.56846 0.15179 -0.15119 -0.14965 R13 R1 D63 R7 D67 1 0.14813 0.13323 -0.12565 0.12544 0.11521 RFO step: Lambda0=7.346907772D-04 Lambda=-3.84962385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999605 RMS(Int)= 0.00020945 Iteration 2 RMS(Cart)= 0.00016314 RMS(Int)= 0.00011545 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00018 0.00000 0.01122 0.01130 2.63056 R2 2.67128 0.00038 0.00000 -0.01417 -0.01408 2.65720 R3 2.05014 0.00002 0.00000 0.00037 0.00037 2.05051 R4 3.99922 0.00657 0.00000 0.00658 0.00660 4.00582 R5 2.06116 0.00001 0.00000 -0.00120 -0.00120 2.05996 R6 2.85125 0.00005 0.00000 -0.00082 -0.00090 2.85035 R7 2.61171 0.00017 0.00000 0.01399 0.01400 2.62571 R8 4.15740 0.00583 0.00000 -0.06614 -0.06623 4.09117 R9 2.05827 0.00002 0.00000 -0.00011 -0.00011 2.05815 R10 2.84572 0.00000 0.00000 0.00138 0.00146 2.84718 R11 2.05176 0.00002 0.00000 -0.00025 -0.00025 2.05151 R12 2.03043 0.00000 0.00000 -0.00024 -0.00024 2.03019 R13 2.63423 -0.00063 0.00000 0.01326 0.01325 2.64747 R14 2.67515 -0.00029 0.00000 -0.00237 -0.00237 2.67277 R15 2.02500 0.00001 0.00000 0.00191 0.00191 2.02691 R16 2.66323 -0.00007 0.00000 0.00209 0.00214 2.66537 R17 2.09552 0.00000 0.00000 -0.00025 -0.00025 2.09527 R18 2.09823 0.00001 0.00000 -0.00038 -0.00038 2.09785 R19 2.91152 0.00009 0.00000 0.00044 0.00046 2.91198 R20 2.09440 0.00041 0.00000 0.00018 0.00020 2.09460 R21 2.09813 0.00001 0.00000 -0.00036 -0.00036 2.09777 R22 4.28763 0.00066 0.00000 0.00241 0.00240 4.29004 R23 2.74749 0.00007 0.00000 -0.00154 -0.00161 2.74588 R24 2.74325 -0.00025 0.00000 -0.00006 -0.00011 2.74314 R25 2.07393 0.00032 0.00000 0.00019 0.00019 2.07412 R26 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 A1 2.05734 0.00007 0.00000 -0.00053 -0.00052 2.05682 A2 2.11929 -0.00005 0.00000 -0.00451 -0.00453 2.11477 A3 2.09177 -0.00001 0.00000 0.00632 0.00631 2.09807 A4 1.67907 0.00029 0.00000 -0.00170 -0.00165 1.67742 A5 2.10718 0.00008 0.00000 -0.00239 -0.00235 2.10482 A6 2.09711 -0.00013 0.00000 -0.00359 -0.00368 2.09343 A7 1.70358 -0.00015 0.00000 0.00608 0.00603 1.70961 A8 1.70362 -0.00029 0.00000 0.00406 0.00409 1.70771 A9 1.99943 0.00010 0.00000 0.00252 0.00252 2.00195 A10 1.64929 0.00037 0.00000 0.01217 0.01224 1.66153 A11 2.11139 0.00012 0.00000 -0.00360 -0.00367 2.10772 A12 2.11015 -0.00016 0.00000 -0.00875 -0.00906 2.10109 A13 1.71427 -0.00021 0.00000 -0.00187 -0.00189 1.71238 A14 1.66733 -0.00019 0.00000 0.02059 0.02067 1.68800 A15 2.00403 0.00003 0.00000 0.00116 0.00098 2.00501 A16 2.06255 0.00009 0.00000 -0.00272 -0.00277 2.05979 A17 2.08875 0.00000 0.00000 0.00744 0.00746 2.09621 A18 2.11816 -0.00006 0.00000 -0.00402 -0.00401 2.11415 A19 1.53037 0.00041 0.00000 0.01801 0.01803 1.54840 A20 1.89161 -0.00042 0.00000 -0.00448 -0.00456 1.88705 A21 1.79131 -0.00036 0.00000 0.00122 0.00123 1.79254 A22 2.30295 -0.00005 0.00000 -0.00907 -0.00912 2.29384 A23 1.93561 -0.00005 0.00000 0.00158 0.00149 1.93709 A24 1.90428 0.00027 0.00000 -0.00092 -0.00086 1.90342 A25 1.87138 -0.00016 0.00000 0.00355 0.00355 1.87493 A26 1.47887 0.00023 0.00000 0.04146 0.04188 1.52074 A27 1.78622 -0.00025 0.00000 0.00340 0.00342 1.78964 A28 2.32501 -0.00009 0.00000 -0.01726 -0.01803 2.30698 A29 1.91270 0.00006 0.00000 -0.00417 -0.00430 1.90840 A30 1.94753 0.00010 0.00000 -0.00279 -0.00350 1.94404 A31 1.91846 -0.00013 0.00000 -0.00076 -0.00079 1.91767 A32 1.88270 0.00002 0.00000 0.00193 0.00193 1.88463 A33 1.97068 0.00016 0.00000 -0.00195 -0.00191 1.96877 A34 1.84516 0.00002 0.00000 0.00047 0.00048 1.84564 A35 1.93007 0.00009 0.00000 0.00005 0.00004 1.93011 A36 1.91192 -0.00018 0.00000 0.00048 0.00046 1.91238 A37 1.97040 0.00014 0.00000 -0.00188 -0.00196 1.96843 A38 1.92023 0.00000 0.00000 -0.00145 -0.00145 1.91877 A39 1.88008 -0.00008 0.00000 0.00289 0.00292 1.88300 A40 1.93063 -0.00003 0.00000 -0.00034 -0.00026 1.93037 A41 1.91183 -0.00017 0.00000 0.00047 0.00047 1.91230 A42 1.84579 0.00013 0.00000 0.00057 0.00055 1.84634 A43 2.15273 0.00031 0.00000 -0.00845 -0.00841 2.14432 A44 1.87233 -0.00027 0.00000 0.00200 0.00206 1.87439 A45 1.87318 -0.00022 0.00000 0.00163 0.00161 1.87480 A46 1.86093 0.00014 0.00000 0.00094 0.00088 1.86181 A47 1.89630 -0.00009 0.00000 0.00077 0.00075 1.89705 A48 1.88844 0.00002 0.00000 -0.00040 -0.00038 1.88806 A49 1.89899 -0.00010 0.00000 -0.00029 -0.00022 1.89877 A50 1.88984 -0.00008 0.00000 -0.00081 -0.00084 1.88901 A51 2.02288 0.00012 0.00000 -0.00011 -0.00010 2.02279 A52 1.80477 0.00087 0.00000 0.00836 0.00834 1.81311 D1 -1.17476 -0.00003 0.00000 0.00846 0.00842 -1.16635 D2 -2.96692 -0.00006 0.00000 0.00289 0.00287 -2.96405 D3 0.61499 -0.00022 0.00000 0.01134 0.01134 0.62633 D4 1.78255 0.00005 0.00000 0.01703 0.01700 1.79955 D5 -0.00960 0.00002 0.00000 0.01145 0.01145 0.00185 D6 -2.71088 -0.00014 0.00000 0.01991 0.01992 -2.69096 D7 -0.01247 -0.00003 0.00000 0.00580 0.00585 -0.00662 D8 2.95439 0.00011 0.00000 0.00975 0.00982 2.96421 D9 -2.97280 -0.00011 0.00000 -0.00145 -0.00147 -2.97427 D10 -0.00594 0.00004 0.00000 0.00250 0.00250 -0.00344 D11 -1.31422 -0.00009 0.00000 0.00113 0.00110 -1.31312 D12 1.02022 -0.00008 0.00000 -0.00231 -0.00238 1.01784 D13 3.03327 -0.00011 0.00000 -0.00459 -0.00462 3.02865 D14 0.81887 0.00002 0.00000 -0.00043 -0.00042 0.81845 D15 -3.12989 0.00003 0.00000 -0.00386 -0.00390 -3.13378 D16 -1.11683 0.00000 0.00000 -0.00614 -0.00614 -1.12297 D17 2.84625 0.00003 0.00000 0.00435 0.00441 2.85066 D18 -1.10250 0.00004 0.00000 0.00092 0.00093 -1.10157 D19 0.91055 0.00001 0.00000 -0.00136 -0.00131 0.90924 D20 -0.59662 0.00027 0.00000 -0.00640 -0.00638 -0.60301 D21 -2.76265 0.00020 0.00000 -0.00349 -0.00353 -2.76618 D22 1.51646 0.00010 0.00000 -0.00500 -0.00502 1.51144 D23 1.17932 0.00041 0.00000 -0.00681 -0.00675 1.17256 D24 -0.98671 0.00034 0.00000 -0.00390 -0.00390 -0.99061 D25 -2.99078 0.00023 0.00000 -0.00541 -0.00540 -2.99618 D26 2.95955 0.00012 0.00000 0.00263 0.00268 2.96223 D27 0.79352 0.00005 0.00000 0.00554 0.00553 0.79906 D28 -1.21054 -0.00006 0.00000 0.00403 0.00403 -1.20651 D29 1.14885 0.00018 0.00000 0.00411 0.00410 1.15295 D30 -1.81492 0.00003 0.00000 -0.00112 -0.00112 -1.81604 D31 2.93582 0.00020 0.00000 0.00882 0.00878 2.94460 D32 -0.02796 0.00005 0.00000 0.00359 0.00357 -0.02439 D33 -0.58239 0.00020 0.00000 -0.02615 -0.02607 -0.60846 D34 2.73702 0.00005 0.00000 -0.03138 -0.03128 2.70574 D35 -1.01456 0.00020 0.00000 -0.00127 -0.00141 -1.01597 D36 1.31955 0.00015 0.00000 -0.00485 -0.00473 1.31482 D37 -3.02670 0.00031 0.00000 0.00049 0.00047 -3.02622 D38 3.13574 0.00003 0.00000 0.00009 -0.00001 3.13573 D39 -0.81334 -0.00002 0.00000 -0.00349 -0.00332 -0.81666 D40 1.12360 0.00014 0.00000 0.00185 0.00188 1.12548 D41 1.10918 0.00007 0.00000 -0.00505 -0.00505 1.10413 D42 -2.83990 0.00002 0.00000 -0.00863 -0.00837 -2.84826 D43 -0.90295 0.00018 0.00000 -0.00329 -0.00317 -0.90612 D44 2.70864 0.00004 0.00000 0.02694 0.02688 2.73552 D45 -1.57071 0.00001 0.00000 0.02816 0.02809 -1.54262 D46 0.54447 -0.00009 0.00000 0.02887 0.02879 0.57326 D47 0.98751 -0.00026 0.00000 0.00145 0.00152 0.98902 D48 2.99134 -0.00029 0.00000 0.00267 0.00273 2.99407 D49 -1.17667 -0.00039 0.00000 0.00338 0.00343 -1.17324 D50 -0.78778 0.00006 0.00000 -0.00682 -0.00683 -0.79460 D51 1.21606 0.00003 0.00000 -0.00560 -0.00561 1.21044 D52 -2.95196 -0.00007 0.00000 -0.00489 -0.00491 -2.95687 D53 -0.00225 -0.00006 0.00000 0.00160 0.00165 -0.00060 D54 -1.73307 -0.00019 0.00000 -0.05398 -0.05362 -1.78670 D55 1.92383 -0.00040 0.00000 0.00536 0.00537 1.92919 D56 1.81236 0.00009 0.00000 0.01821 0.01811 1.83047 D57 0.08153 -0.00004 0.00000 -0.03737 -0.03716 0.04437 D58 -2.54475 -0.00025 0.00000 0.02197 0.02183 -2.52292 D59 -1.94029 0.00043 0.00000 0.00286 0.00291 -1.93739 D60 2.61207 0.00030 0.00000 -0.05272 -0.05237 2.55970 D61 -0.01421 0.00009 0.00000 0.00662 0.00662 -0.00759 D62 -1.96378 0.00050 0.00000 0.00668 0.00674 -1.95703 D63 2.70733 0.00020 0.00000 -0.01393 -0.01391 2.69342 D64 0.04009 -0.00004 0.00000 0.00181 0.00182 0.04191 D65 1.96436 -0.00038 0.00000 -0.00829 -0.00835 1.95601 D66 -0.01749 -0.00010 0.00000 -0.01231 -0.01232 -0.02981 D67 -2.76252 -0.00020 0.00000 0.03790 0.03819 -2.72432 D68 0.02964 -0.00012 0.00000 -0.01243 -0.01245 0.01719 D69 2.18995 -0.00004 0.00000 -0.01597 -0.01599 2.17396 D70 -2.06531 0.00000 0.00000 -0.01520 -0.01519 -2.08051 D71 -2.12814 -0.00013 0.00000 -0.01004 -0.01006 -2.13820 D72 0.03217 -0.00005 0.00000 -0.01358 -0.01360 0.01857 D73 2.06009 -0.00001 0.00000 -0.01281 -0.01280 2.04729 D74 2.12816 -0.00010 0.00000 -0.01093 -0.01094 2.11722 D75 -1.99472 -0.00002 0.00000 -0.01447 -0.01448 -2.00920 D76 0.03320 0.00002 0.00000 -0.01369 -0.01368 0.01952 D77 1.70820 0.00005 0.00000 -0.00183 -0.00187 1.70634 D78 -0.48070 -0.00011 0.00000 0.00188 0.00188 -0.47881 D79 -2.54924 0.00003 0.00000 0.00116 0.00114 -2.54810 D80 -1.19715 -0.00019 0.00000 -0.00266 -0.00266 -1.19981 D81 0.04131 0.00008 0.00000 0.01312 0.01317 0.05448 D82 -2.00275 0.00017 0.00000 0.01257 0.01258 -1.99017 D83 2.07076 0.00007 0.00000 0.01246 0.01246 2.08322 D84 -0.04973 -0.00002 0.00000 -0.00925 -0.00928 -0.05901 D85 1.99255 -0.00010 0.00000 -0.00800 -0.00804 1.98451 D86 -2.07823 -0.00008 0.00000 -0.00887 -0.00887 -2.08711 D87 1.55925 -0.00011 0.00000 0.00541 0.00535 1.56460 D88 -0.46034 -0.00018 0.00000 0.00404 0.00402 -0.45632 D89 -2.59412 -0.00008 0.00000 0.00541 0.00537 -2.58876 Item Value Threshold Converged? Maximum Force 0.006573 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.043548 0.001800 NO RMS Displacement 0.010008 0.001200 NO Predicted change in Energy= 1.747024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719779 0.940310 -0.016877 2 6 0 -2.669463 1.544407 0.802220 3 6 0 -2.604120 -1.162538 0.717491 4 6 0 -1.690270 -0.464765 -0.062638 5 1 0 -1.134207 1.521953 -0.721293 6 1 0 -1.083367 -0.972743 -0.805731 7 6 0 -4.360199 0.916707 -0.311737 8 1 0 -4.120366 1.660396 -1.049025 9 6 0 -4.348925 -0.483050 -0.369236 10 1 0 -4.067497 -1.169812 -1.143584 11 1 0 -2.747313 -2.233889 0.583706 12 1 0 -2.844615 2.619037 0.749552 13 6 0 -3.017988 -0.631157 2.065223 14 1 0 -4.006612 -1.046689 2.346858 15 1 0 -2.302318 -1.017948 2.820613 16 6 0 -3.042406 0.908689 2.118224 17 1 0 -4.037318 1.271964 2.444969 18 1 0 -2.323671 1.265732 2.885192 19 8 0 -5.410718 -0.991105 0.407845 20 8 0 -5.440331 1.336931 0.498925 21 6 0 -6.091059 0.143631 1.008583 22 1 0 -5.951306 0.101952 2.096430 23 1 0 -7.131921 0.143688 0.658364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392032 0.000000 3 C 2.396523 2.709059 0.000000 4 C 1.406130 2.396575 1.389464 0.000000 5 H 1.085084 2.163010 3.381899 2.165660 0.000000 6 H 2.164967 3.381901 2.160768 1.085615 2.496643 7 C 2.656938 2.119787 2.909705 3.016461 3.307731 8 H 2.710474 2.354927 3.659035 3.375594 3.007278 9 C 3.010401 2.881576 2.164953 2.676338 3.805049 10 H 3.351696 3.620447 2.367515 2.704948 4.003514 11 H 3.389995 3.785411 1.089126 2.159838 4.290861 12 H 2.161202 1.090083 3.789350 3.391460 2.508480 13 C 2.913759 2.539631 1.506663 2.513626 3.993644 14 H 3.842526 3.299644 2.152960 3.392602 4.925666 15 H 3.496494 3.282433 2.129580 2.998958 4.512281 16 C 2.511771 1.508340 2.538529 2.910465 3.475654 17 H 3.397302 2.154965 3.311350 3.848760 4.302995 18 H 2.982044 2.129789 3.267120 3.476423 3.806207 19 O 4.187336 3.754841 2.828827 3.786836 5.087137 20 O 3.777018 2.795128 3.786715 4.198145 4.479495 21 C 4.560083 3.702982 3.734911 4.569968 5.427949 22 H 4.803616 3.811318 3.834587 4.810319 5.758508 23 H 5.511972 4.679342 4.712823 5.522828 6.306794 6 7 8 9 10 6 H 0.000000 7 C 3.814666 0.000000 8 H 4.026906 1.074331 0.000000 9 C 3.330795 1.400982 2.260246 0.000000 10 H 3.009653 2.265216 2.832281 1.072595 0.000000 11 H 2.507936 3.650955 4.440331 2.557087 2.420470 12 H 4.292060 2.514211 2.404457 3.624579 4.408490 13 C 3.478767 3.138050 4.020571 2.778474 3.418781 14 H 4.299959 3.323864 4.344337 2.795001 3.493143 15 H 3.825997 4.217745 5.045088 3.827512 4.342093 16 C 3.990881 2.764300 3.429070 3.135504 4.001296 17 H 4.932706 2.798193 3.516499 3.331204 4.340610 18 H 4.491329 3.806524 4.343033 4.213216 5.020343 19 O 4.494338 2.293716 3.289063 1.410454 2.059882 20 O 5.100966 1.414371 2.059875 2.292859 3.296403 21 C 5.441967 2.310144 3.227686 2.307844 3.232918 22 H 5.768391 2.999119 3.959163 2.998225 3.957753 23 H 6.322578 3.036626 3.779556 3.032133 3.789854 11 12 13 14 15 11 H 0.000000 12 H 4.856734 0.000000 13 C 2.199297 3.510671 0.000000 14 H 2.470623 4.164033 1.108767 0.000000 15 H 2.584625 4.220313 1.110136 1.769149 0.000000 16 C 3.509647 2.199471 1.540952 2.192139 2.180140 17 H 4.173658 2.472162 2.192056 2.320931 2.897418 18 H 4.209947 2.581429 2.180048 2.910221 2.284692 19 O 2.944344 4.442384 2.932853 2.394655 3.935011 20 O 4.473287 2.905917 3.492050 3.339469 4.558817 21 C 4.124774 4.090738 3.340742 2.748229 4.357439 22 H 4.243825 4.219162 3.023703 2.272427 3.885064 23 H 4.988309 4.951431 4.416343 3.746407 5.417543 16 17 18 19 20 16 C 0.000000 17 H 1.108414 0.000000 18 H 1.110090 1.769300 0.000000 19 O 3.484755 3.340297 4.556361 0.000000 20 O 2.924990 2.399948 3.925928 2.330006 0.000000 21 C 3.333302 2.748489 4.355914 1.453058 1.451608 22 H 3.018775 2.270189 3.890536 2.082865 2.082857 23 H 4.409144 3.747203 5.416366 2.076790 2.076229 21 22 23 21 C 0.000000 22 H 1.097579 0.000000 23 H 1.098201 1.861082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013619 0.727540 -0.691986 2 6 0 1.070399 1.353869 0.117831 3 6 0 1.115668 -1.354597 0.083714 4 6 0 2.032704 -0.678325 -0.711466 5 1 0 2.601720 1.291549 -1.408532 6 1 0 2.634044 -1.204598 -1.446304 7 6 0 -0.627616 0.717914 -0.980259 8 1 0 -0.384135 1.445873 -1.731911 9 6 0 -0.626755 -0.682718 -1.011532 10 1 0 -0.352269 -1.385923 -1.773517 11 1 0 0.964289 -2.427180 -0.029632 12 1 0 0.903011 2.428587 0.045429 13 6 0 0.709008 -0.795026 1.422198 14 1 0 -0.281948 -1.197899 1.713853 15 1 0 1.423664 -1.172874 2.183053 16 6 0 0.696021 0.745682 1.446378 17 1 0 -0.295397 1.122348 1.768549 18 1 0 1.419230 1.111710 2.204857 19 8 0 -1.690345 -1.168277 -0.222616 20 8 0 -1.702649 1.161213 -0.175128 21 6 0 -2.360870 -0.017496 0.358311 22 1 0 -2.218766 -0.039823 1.446423 23 1 0 -3.402556 -0.016314 0.010556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004976 1.0984726 1.0237741 Standard basis: VSTO-6G (5D, 7F) 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 383.4118202015 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009567 -0.000796 0.003248 Ang= 1.16 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) = -0.542632364380E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287735 -0.000485710 -0.000293604 2 6 -0.000578403 0.000103663 0.000066459 3 6 -0.001055566 -0.000073932 -0.000075067 4 6 0.000396224 0.000600857 -0.000382486 5 1 0.000043938 0.000006283 0.000031039 6 1 0.000048654 -0.000002748 0.000036772 7 6 0.000267314 0.000755019 0.000221737 8 1 -0.000047082 -0.000003934 -0.000061083 9 6 0.000687265 -0.000769414 0.000383017 10 1 -0.000041104 -0.000009322 -0.000120337 11 1 0.000071332 -0.000054912 0.000039587 12 1 0.000012736 0.000004062 -0.000003331 13 6 0.000058187 -0.000022760 0.000090955 14 1 0.000004982 0.000000985 0.000001364 15 1 -0.000000488 0.000006897 0.000005751 16 6 0.000054471 -0.000006038 0.000042052 17 1 0.000004012 -0.000002140 -0.000011092 18 1 -0.000010119 -0.000003302 0.000018906 19 8 -0.000158550 -0.000014372 0.000038089 20 8 -0.000025851 -0.000003403 -0.000043778 21 6 -0.000021693 -0.000031508 0.000020102 22 1 0.000002565 0.000005931 -0.000007270 23 1 -0.000000560 -0.000000203 0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055566 RMS 0.000256333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637330 RMS 0.000095594 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08754 0.00168 0.00193 0.00277 0.00391 Eigenvalues --- 0.01013 0.01065 0.01236 0.01408 0.01675 Eigenvalues --- 0.01849 0.01872 0.02251 0.02345 0.02488 Eigenvalues --- 0.02730 0.02953 0.03045 0.03217 0.03472 Eigenvalues --- 0.03722 0.04179 0.04607 0.04672 0.04769 Eigenvalues --- 0.05062 0.05542 0.05801 0.05896 0.06491 Eigenvalues --- 0.06640 0.06889 0.07584 0.07951 0.10212 Eigenvalues --- 0.10345 0.10365 0.10998 0.13699 0.16613 Eigenvalues --- 0.22298 0.23083 0.23199 0.23640 0.24686 Eigenvalues --- 0.25124 0.25405 0.26220 0.26298 0.26506 Eigenvalues --- 0.26672 0.26953 0.27634 0.29506 0.30990 Eigenvalues --- 0.31981 0.32921 0.34250 0.35466 0.40789 Eigenvalues --- 0.49759 0.50445 0.58858 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 R13 1 -0.57909 -0.57363 -0.15358 -0.15255 0.15221 D58 R1 R7 D63 D67 1 0.14832 0.13605 0.13053 -0.12313 0.11962 RFO step: Lambda0=8.336226853D-06 Lambda=-1.16177610D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314574 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63056 0.00046 0.00000 -0.00139 -0.00138 2.62918 R2 2.65720 -0.00029 0.00000 0.00043 0.00044 2.65764 R3 2.05051 0.00001 0.00000 0.00025 0.00025 2.05076 R4 4.00582 -0.00030 0.00000 0.02541 0.02540 4.03121 R5 2.05996 0.00000 0.00000 -0.00054 -0.00054 2.05942 R6 2.85035 0.00006 0.00000 -0.00095 -0.00095 2.84940 R7 2.62571 0.00064 0.00000 0.00108 0.00108 2.62679 R8 4.09117 -0.00054 0.00000 -0.01663 -0.01663 4.07454 R9 2.05815 0.00004 0.00000 0.00040 0.00040 2.05855 R10 2.84718 0.00006 0.00000 0.00062 0.00062 2.84780 R11 2.05151 0.00000 0.00000 -0.00025 -0.00025 2.05127 R12 2.03019 0.00003 0.00000 -0.00094 -0.00094 2.02925 R13 2.64747 0.00054 0.00000 -0.00033 -0.00033 2.64714 R14 2.67277 -0.00001 0.00000 -0.00193 -0.00193 2.67085 R15 2.02691 0.00008 0.00000 0.00072 0.00072 2.02763 R16 2.66537 0.00012 0.00000 0.00182 0.00183 2.66720 R17 2.09527 0.00000 0.00000 -0.00011 -0.00011 2.09515 R18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R19 2.91198 0.00002 0.00000 0.00003 0.00003 2.91201 R20 2.09460 -0.00001 0.00000 0.00016 0.00016 2.09476 R21 2.09777 0.00001 0.00000 0.00007 0.00007 2.09784 R22 4.29004 0.00000 0.00000 0.00385 0.00386 4.29390 R23 2.74588 0.00005 0.00000 -0.00062 -0.00062 2.74526 R24 2.74314 0.00009 0.00000 0.00077 0.00076 2.74390 R25 2.07412 -0.00001 0.00000 -0.00004 -0.00004 2.07408 R26 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A1 2.05682 0.00000 0.00000 0.00095 0.00096 2.05777 A2 2.11477 0.00001 0.00000 -0.00004 -0.00005 2.11472 A3 2.09807 -0.00001 0.00000 -0.00068 -0.00068 2.09739 A4 1.67742 0.00001 0.00000 -0.00448 -0.00448 1.67294 A5 2.10482 0.00000 0.00000 0.00095 0.00094 2.10576 A6 2.09343 -0.00001 0.00000 0.00225 0.00222 2.09565 A7 1.70961 0.00001 0.00000 0.00021 0.00021 1.70983 A8 1.70771 0.00001 0.00000 -0.00558 -0.00557 1.70213 A9 2.00195 0.00000 0.00000 0.00105 0.00104 2.00299 A10 1.66153 0.00001 0.00000 0.00342 0.00343 1.66496 A11 2.10772 0.00001 0.00000 -0.00065 -0.00065 2.10707 A12 2.10109 -0.00004 0.00000 -0.00137 -0.00139 2.09970 A13 1.71238 0.00000 0.00000 -0.00056 -0.00056 1.71183 A14 1.68800 0.00004 0.00000 0.00363 0.00364 1.69164 A15 2.00501 0.00000 0.00000 -0.00057 -0.00057 2.00443 A16 2.05979 -0.00002 0.00000 -0.00047 -0.00046 2.05933 A17 2.09621 0.00001 0.00000 0.00024 0.00024 2.09646 A18 2.11415 0.00002 0.00000 0.00021 0.00021 2.11437 A19 1.54840 0.00004 0.00000 -0.00892 -0.00889 1.53951 A20 1.88705 -0.00005 0.00000 -0.00315 -0.00315 1.88390 A21 1.79254 0.00008 0.00000 -0.00067 -0.00067 1.79188 A22 2.29384 0.00001 0.00000 0.00425 0.00419 2.29802 A23 1.93709 0.00002 0.00000 0.00220 0.00215 1.93925 A24 1.90342 -0.00006 0.00000 0.00137 0.00136 1.90478 A25 1.87493 0.00002 0.00000 0.00299 0.00298 1.87791 A26 1.52074 0.00001 0.00000 0.00426 0.00427 1.52501 A27 1.78964 0.00006 0.00000 0.00097 0.00097 1.79061 A28 2.30698 -0.00001 0.00000 -0.00225 -0.00227 2.30471 A29 1.90840 -0.00008 0.00000 -0.00116 -0.00116 1.90724 A30 1.94404 0.00004 0.00000 -0.00117 -0.00118 1.94285 A31 1.91767 -0.00002 0.00000 0.00013 0.00013 1.91781 A32 1.88463 0.00002 0.00000 -0.00033 -0.00033 1.88430 A33 1.96877 0.00001 0.00000 0.00021 0.00021 1.96898 A34 1.84564 0.00000 0.00000 0.00008 0.00008 1.84572 A35 1.93011 0.00001 0.00000 -0.00009 -0.00009 1.93003 A36 1.91238 -0.00002 0.00000 -0.00002 -0.00002 1.91236 A37 1.96843 0.00003 0.00000 0.00043 0.00043 1.96886 A38 1.91877 -0.00001 0.00000 -0.00024 -0.00024 1.91854 A39 1.88300 -0.00001 0.00000 0.00025 0.00025 1.88325 A40 1.93037 -0.00002 0.00000 -0.00022 -0.00023 1.93013 A41 1.91230 0.00000 0.00000 -0.00003 -0.00003 1.91227 A42 1.84634 0.00001 0.00000 -0.00021 -0.00020 1.84614 A43 2.14432 -0.00001 0.00000 0.00134 0.00133 2.14564 A44 1.87439 0.00001 0.00000 0.00002 0.00002 1.87441 A45 1.87480 0.00005 0.00000 -0.00018 -0.00018 1.87462 A46 1.86181 0.00008 0.00000 0.00001 0.00001 1.86181 A47 1.89705 -0.00003 0.00000 0.00045 0.00045 1.89750 A48 1.88806 -0.00001 0.00000 0.00022 0.00022 1.88828 A49 1.89877 -0.00002 0.00000 -0.00047 -0.00047 1.89830 A50 1.88901 -0.00002 0.00000 -0.00023 -0.00023 1.88878 A51 2.02279 0.00001 0.00000 0.00002 0.00002 2.02281 A52 1.81311 -0.00002 0.00000 -0.00074 -0.00074 1.81237 D1 -1.16635 0.00000 0.00000 0.00279 0.00279 -1.16356 D2 -2.96405 -0.00001 0.00000 0.00513 0.00513 -2.95892 D3 0.62633 0.00001 0.00000 -0.00600 -0.00601 0.62032 D4 1.79955 0.00003 0.00000 0.00420 0.00420 1.80375 D5 0.00185 0.00002 0.00000 0.00655 0.00655 0.00840 D6 -2.69096 0.00004 0.00000 -0.00459 -0.00460 -2.69555 D7 -0.00662 0.00001 0.00000 0.00345 0.00344 -0.00318 D8 2.96421 0.00004 0.00000 0.00340 0.00340 2.96760 D9 -2.97427 -0.00002 0.00000 0.00198 0.00198 -2.97229 D10 -0.00344 0.00001 0.00000 0.00193 0.00193 -0.00151 D11 -1.31312 0.00001 0.00000 -0.00024 -0.00025 -1.31336 D12 1.01784 0.00002 0.00000 -0.00033 -0.00032 1.01752 D13 3.02865 -0.00003 0.00000 -0.00037 -0.00037 3.02829 D14 0.81845 0.00000 0.00000 -0.00025 -0.00027 0.81818 D15 -3.13378 0.00002 0.00000 -0.00035 -0.00034 -3.13412 D16 -1.12297 -0.00003 0.00000 -0.00039 -0.00039 -1.12335 D17 2.85066 0.00001 0.00000 -0.00037 -0.00039 2.85027 D18 -1.10157 0.00003 0.00000 -0.00046 -0.00046 -1.10203 D19 0.90924 -0.00003 0.00000 -0.00050 -0.00051 0.90874 D20 -0.60301 -0.00003 0.00000 0.00828 0.00829 -0.59472 D21 -2.76618 -0.00002 0.00000 0.00845 0.00846 -2.75772 D22 1.51144 -0.00001 0.00000 0.00869 0.00869 1.52013 D23 1.17256 -0.00002 0.00000 0.00012 0.00012 1.17269 D24 -0.99061 -0.00001 0.00000 0.00029 0.00030 -0.99031 D25 -2.99618 0.00000 0.00000 0.00052 0.00053 -2.99565 D26 2.96223 0.00000 0.00000 -0.00218 -0.00218 2.96005 D27 0.79906 0.00001 0.00000 -0.00201 -0.00201 0.79705 D28 -1.20651 0.00001 0.00000 -0.00178 -0.00178 -1.20829 D29 1.15295 0.00003 0.00000 0.00346 0.00346 1.15641 D30 -1.81604 0.00000 0.00000 0.00350 0.00350 -1.81254 D31 2.94460 0.00005 0.00000 0.00481 0.00481 2.94941 D32 -0.02439 0.00001 0.00000 0.00485 0.00485 -0.01954 D33 -0.60846 -0.00002 0.00000 -0.00264 -0.00264 -0.61110 D34 2.70574 -0.00006 0.00000 -0.00260 -0.00260 2.70314 D35 -1.01597 0.00000 0.00000 -0.00023 -0.00022 -1.01620 D36 1.31482 0.00000 0.00000 -0.00031 -0.00031 1.31451 D37 -3.02622 0.00005 0.00000 -0.00054 -0.00054 -3.02676 D38 3.13573 -0.00002 0.00000 -0.00022 -0.00022 3.13551 D39 -0.81666 -0.00001 0.00000 -0.00031 -0.00030 -0.81697 D40 1.12548 0.00003 0.00000 -0.00054 -0.00054 1.12494 D41 1.10413 -0.00003 0.00000 -0.00031 -0.00031 1.10382 D42 -2.84826 -0.00003 0.00000 -0.00040 -0.00039 -2.84865 D43 -0.90612 0.00002 0.00000 -0.00063 -0.00063 -0.90675 D44 2.73552 0.00003 0.00000 0.00524 0.00524 2.74076 D45 -1.54262 0.00003 0.00000 0.00522 0.00522 -1.53739 D46 0.57326 0.00003 0.00000 0.00511 0.00511 0.57836 D47 0.98902 -0.00001 0.00000 -0.00073 -0.00073 0.98829 D48 2.99407 -0.00001 0.00000 -0.00075 -0.00075 2.99332 D49 -1.17324 -0.00001 0.00000 -0.00087 -0.00087 -1.17411 D50 -0.79460 -0.00004 0.00000 -0.00180 -0.00180 -0.79640 D51 1.21044 -0.00003 0.00000 -0.00182 -0.00181 1.20863 D52 -2.95687 -0.00004 0.00000 -0.00193 -0.00193 -2.95880 D53 -0.00060 0.00001 0.00000 0.00013 0.00013 -0.00047 D54 -1.78670 -0.00003 0.00000 -0.00783 -0.00782 -1.79451 D55 1.92919 0.00005 0.00000 0.00218 0.00218 1.93137 D56 1.83047 0.00002 0.00000 -0.01352 -0.01355 1.81692 D57 0.04437 -0.00002 0.00000 -0.02149 -0.02150 0.02288 D58 -2.52292 0.00006 0.00000 -0.01147 -0.01150 -2.53442 D59 -1.93739 -0.00002 0.00000 0.00181 0.00181 -1.93558 D60 2.55970 -0.00006 0.00000 -0.00616 -0.00614 2.55356 D61 -0.00759 0.00002 0.00000 0.00386 0.00386 -0.00373 D62 -1.95703 0.00003 0.00000 0.00001 0.00002 -1.95701 D63 2.69342 -0.00004 0.00000 0.00954 0.00953 2.70295 D64 0.04191 -0.00001 0.00000 -0.00332 -0.00332 0.03859 D65 1.95601 0.00001 0.00000 0.00056 0.00055 1.95656 D66 -0.02981 -0.00002 0.00000 -0.00283 -0.00283 -0.03264 D67 -2.72432 0.00005 0.00000 0.00534 0.00534 -2.71898 D68 0.01719 -0.00001 0.00000 -0.00764 -0.00764 0.00955 D69 2.17396 -0.00002 0.00000 -0.00782 -0.00782 2.16614 D70 -2.08051 -0.00003 0.00000 -0.00822 -0.00822 -2.08872 D71 -2.13820 0.00000 0.00000 -0.00790 -0.00790 -2.14610 D72 0.01857 -0.00001 0.00000 -0.00808 -0.00808 0.01049 D73 2.04729 -0.00001 0.00000 -0.00847 -0.00848 2.03882 D74 2.11722 0.00000 0.00000 -0.00793 -0.00793 2.10929 D75 -2.00920 0.00000 0.00000 -0.00811 -0.00811 -2.01731 D76 0.01952 -0.00001 0.00000 -0.00851 -0.00851 0.01102 D77 1.70634 0.00002 0.00000 0.00758 0.00758 1.71391 D78 -0.47881 0.00000 0.00000 0.00736 0.00736 -0.47145 D79 -2.54810 0.00001 0.00000 0.00764 0.00764 -2.54046 D80 -1.19981 0.00004 0.00000 -0.00384 -0.00384 -1.20365 D81 0.05448 0.00001 0.00000 0.00075 0.00075 0.05523 D82 -1.99017 0.00001 0.00000 0.00106 0.00107 -1.98910 D83 2.08322 0.00002 0.00000 0.00060 0.00060 2.08382 D84 -0.05901 0.00000 0.00000 0.00155 0.00155 -0.05746 D85 1.98451 -0.00001 0.00000 0.00184 0.00184 1.98635 D86 -2.08711 -0.00002 0.00000 0.00140 0.00140 -2.08570 D87 1.56460 0.00003 0.00000 -0.00059 -0.00059 1.56400 D88 -0.45632 -0.00003 0.00000 -0.00059 -0.00059 -0.45691 D89 -2.58876 0.00000 0.00000 0.00007 0.00007 -2.58869 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.013941 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-1.661003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717434 0.941292 -0.016049 2 6 0 -2.662086 1.547679 0.805929 3 6 0 -2.609190 -1.160084 0.714721 4 6 0 -1.692142 -0.464018 -0.064200 5 1 0 -1.130787 1.521827 -0.720692 6 1 0 -1.086512 -0.972730 -0.807638 7 6 0 -4.363611 0.913931 -0.313817 8 1 0 -4.117081 1.659402 -1.046359 9 6 0 -4.347744 -0.485749 -0.367727 10 1 0 -4.069495 -1.171918 -1.144271 11 1 0 -2.752248 -2.231780 0.581856 12 1 0 -2.837518 2.621921 0.752236 13 6 0 -3.018330 -0.629184 2.064449 14 1 0 -4.006284 -1.044060 2.349150 15 1 0 -2.300323 -1.017214 2.816967 16 6 0 -3.041313 0.910649 2.118922 17 1 0 -4.037477 1.274462 2.441521 18 1 0 -2.325984 1.266084 2.889864 19 8 0 -5.410536 -0.994061 0.409574 20 8 0 -5.442280 1.334150 0.497017 21 6 0 -6.092053 0.140571 1.008379 22 1 0 -5.952507 0.101203 2.096317 23 1 0 -7.132833 0.139322 0.657921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391301 0.000000 3 C 2.396880 2.709815 0.000000 4 C 1.406362 2.396840 1.390037 0.000000 5 H 1.085218 2.162433 3.382119 2.165567 0.000000 6 H 2.165215 3.382084 2.161302 1.085484 2.496464 7 C 2.663018 2.133227 2.904724 3.016256 3.314549 8 H 2.708417 2.358063 3.650293 3.369551 3.007148 9 C 3.013080 2.890284 2.156152 2.672980 3.808380 10 H 3.357191 3.630467 2.363997 2.705454 4.008951 11 H 3.390681 3.787170 1.089336 2.160138 4.291309 12 H 2.160871 1.089796 3.789077 3.391383 2.508517 13 C 2.913279 2.539590 1.506989 2.513405 3.993329 14 H 3.843777 3.302350 2.153297 3.393518 4.927087 15 H 3.493062 3.279303 2.129612 2.996170 4.508833 16 C 2.512309 1.507837 2.538985 2.911357 3.476645 17 H 3.396064 2.154417 3.308906 3.847278 4.302282 18 H 2.986662 2.129565 3.270741 3.481596 3.811826 19 O 4.191151 3.764508 2.822803 3.785745 5.091508 20 O 3.780482 2.805441 3.780872 4.196654 4.484084 21 C 4.563759 3.712899 3.729380 4.568936 5.432469 22 H 4.806628 3.818935 3.831112 4.810199 5.762178 23 H 5.515790 4.689665 4.706913 5.521467 6.311613 6 7 8 9 10 6 H 0.000000 7 C 3.813493 0.000000 8 H 4.021126 1.073835 0.000000 9 C 3.326606 1.400807 2.261729 0.000000 10 H 3.008519 2.264271 2.833413 1.072974 0.000000 11 H 2.508103 3.646124 4.433413 2.548714 2.416187 12 H 4.291940 2.526393 2.408042 3.632177 4.416755 13 C 3.478337 3.138015 4.015222 2.775499 3.419853 14 H 4.300635 3.324576 4.341712 2.794589 3.496332 15 H 3.822705 4.217617 5.038866 3.823175 4.341119 16 C 3.991631 2.768881 3.425918 3.136895 4.005331 17 H 4.931035 2.797899 3.509960 3.329637 4.340934 18 H 4.496677 3.813071 4.342416 4.215250 5.025727 19 O 4.492132 2.293421 3.291449 1.411420 2.060209 20 O 5.098679 1.413351 2.060085 2.292994 3.295261 21 C 5.439926 2.309502 3.229445 2.308367 3.232224 22 H 5.767512 2.998977 3.958937 2.998548 3.958281 23 H 6.320010 3.035274 3.782853 3.033050 3.788310 11 12 13 14 15 11 H 0.000000 12 H 4.857440 0.000000 13 C 2.199363 3.510595 0.000000 14 H 2.471156 4.166001 1.108706 0.000000 15 H 2.583627 4.218412 1.110128 1.769145 0.000000 16 C 3.510127 2.199504 1.540967 2.192045 2.180135 17 H 4.171799 2.471686 2.191965 2.320571 2.900077 18 H 4.212323 2.582521 2.180067 2.907326 2.284606 19 O 2.937367 4.451198 2.931620 2.395074 3.933129 20 O 4.467586 2.916894 3.490996 3.338916 4.558835 21 C 4.118771 4.100574 3.339998 2.747991 4.357600 22 H 4.240054 4.226550 3.023884 2.272298 3.886983 23 H 4.981711 4.962048 4.415661 3.746460 5.417768 16 17 18 19 20 16 C 0.000000 17 H 1.108500 0.000000 18 H 1.110127 1.769263 0.000000 19 O 3.487550 3.340703 4.557911 0.000000 20 O 2.928236 2.399610 3.929586 2.330069 0.000000 21 C 3.336666 2.749707 4.357757 1.452729 1.452008 22 H 3.021715 2.272232 3.890800 2.082892 2.082846 23 H 4.412483 3.748466 5.418206 2.076666 2.076409 21 22 23 21 C 0.000000 22 H 1.097558 0.000000 23 H 1.098201 1.861077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018570 0.715975 -0.697363 2 6 0 1.082746 1.354615 0.110160 3 6 0 1.105977 -1.355040 0.092007 4 6 0 2.028464 -0.690315 -0.707595 5 1 0 2.609619 1.270834 -1.418813 6 1 0 2.626556 -1.225495 -1.438445 7 6 0 -0.628529 0.709520 -0.988041 8 1 0 -0.375858 1.432211 -1.741033 9 6 0 -0.628013 -0.691195 -1.004158 10 1 0 -0.359297 -1.401071 -1.762538 11 1 0 0.950931 -2.428304 -0.011522 12 1 0 0.918854 2.428870 0.027882 13 6 0 0.706212 -0.783468 1.427862 14 1 0 -0.285432 -1.179685 1.725996 15 1 0 1.421954 -1.158877 2.188892 16 6 0 0.700105 0.757433 1.440774 17 1 0 -0.291188 1.140688 1.755776 18 1 0 1.421296 1.125702 2.200143 19 8 0 -1.694200 -1.166696 -0.210905 20 8 0 -1.700413 1.163234 -0.186312 21 6 0 -2.361758 -0.008935 0.358636 22 1 0 -2.219761 -0.020452 1.446909 23 1 0 -3.403416 -0.008262 0.010797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001257 1.0977300 1.0230715 Standard basis: VSTO-6G (5D, 7F) 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 383.3619333181 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004258 -0.000100 0.001563 Ang= 0.52 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) = -0.543059161964E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070202 0.000072944 0.000061937 2 6 0.000210427 -0.000009236 0.000028293 3 6 -0.000003310 0.000052624 -0.000038685 4 6 -0.000016220 -0.000053166 0.000020813 5 1 -0.000002310 0.000000902 0.000002095 6 1 -0.000002248 0.000000388 0.000002334 7 6 -0.000152264 -0.000063035 -0.000081355 8 1 -0.000002003 0.000000791 0.000001243 9 6 0.000042331 0.000040215 0.000022274 10 1 -0.000023238 -0.000003644 -0.000027000 11 1 0.000016525 -0.000013636 0.000009249 12 1 0.000001241 -0.000000748 -0.000003655 13 6 -0.000004563 -0.000006094 0.000018479 14 1 0.000003808 -0.000002859 0.000011548 15 1 0.000008926 0.000004972 -0.000008236 16 6 -0.000007968 -0.000006152 -0.000000370 17 1 -0.000002456 0.000001887 -0.000007469 18 1 -0.000004436 -0.000001565 0.000005170 19 8 -0.000014830 -0.000007687 0.000001966 20 8 0.000022568 -0.000000375 -0.000024340 21 6 -0.000003458 -0.000007638 0.000003171 22 1 0.000005996 0.000001109 -0.000001294 23 1 -0.000002315 0.000000003 0.000003831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210427 RMS 0.000039758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131617 RMS 0.000015390 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08793 0.00116 0.00182 0.00270 0.00363 Eigenvalues --- 0.01014 0.01065 0.01235 0.01406 0.01676 Eigenvalues --- 0.01845 0.01871 0.02251 0.02345 0.02486 Eigenvalues --- 0.02729 0.02952 0.03044 0.03211 0.03470 Eigenvalues --- 0.03721 0.04178 0.04606 0.04671 0.04769 Eigenvalues --- 0.05055 0.05534 0.05796 0.05894 0.06491 Eigenvalues --- 0.06634 0.06888 0.07583 0.07951 0.10212 Eigenvalues --- 0.10343 0.10364 0.10997 0.13699 0.16612 Eigenvalues --- 0.22298 0.23083 0.23198 0.23640 0.24686 Eigenvalues --- 0.25124 0.25404 0.26219 0.26298 0.26506 Eigenvalues --- 0.26672 0.26953 0.27634 0.29506 0.30987 Eigenvalues --- 0.31980 0.32921 0.34250 0.35463 0.40789 Eigenvalues --- 0.49750 0.50445 0.58851 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R13 D58 1 -0.58233 -0.57148 -0.15377 0.15231 0.15101 D60 R1 R7 D63 D67 1 -0.14856 0.13704 0.13019 -0.12491 0.11673 RFO step: Lambda0=1.583148828D-07 Lambda=-4.35406039D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312216 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 -0.00010 0.00000 -0.00102 -0.00101 2.62817 R2 2.65764 0.00003 0.00000 -0.00010 -0.00009 2.65755 R3 2.05076 0.00000 0.00000 0.00021 0.00021 2.05098 R4 4.03121 0.00013 0.00000 0.01821 0.01821 4.04942 R5 2.05942 0.00000 0.00000 -0.00037 -0.00037 2.05905 R6 2.84940 0.00001 0.00000 -0.00067 -0.00067 2.84873 R7 2.62679 -0.00004 0.00000 0.00110 0.00111 2.62789 R8 4.07454 0.00002 0.00000 -0.02017 -0.02017 4.05437 R9 2.05855 0.00001 0.00000 0.00040 0.00040 2.05894 R10 2.84780 0.00001 0.00000 0.00073 0.00073 2.84852 R11 2.05127 0.00000 0.00000 -0.00023 -0.00023 2.05104 R12 2.02925 0.00000 0.00000 -0.00068 -0.00068 2.02857 R13 2.64714 -0.00003 0.00000 0.00012 0.00011 2.64726 R14 2.67085 -0.00003 0.00000 -0.00161 -0.00161 2.66923 R15 2.02763 0.00002 0.00000 0.00074 0.00074 2.02837 R16 2.66720 0.00001 0.00000 0.00160 0.00160 2.66880 R17 2.09515 0.00000 0.00000 -0.00019 -0.00019 2.09496 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91201 -0.00001 0.00000 0.00000 0.00000 2.91200 R20 2.09476 0.00000 0.00000 0.00015 0.00015 2.09491 R21 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 R22 4.29390 0.00001 0.00000 -0.00182 -0.00182 4.29208 R23 2.74526 0.00000 0.00000 -0.00060 -0.00060 2.74466 R24 2.74390 0.00000 0.00000 0.00059 0.00058 2.74448 R25 2.07408 0.00000 0.00000 0.00002 0.00002 2.07410 R26 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 A1 2.05777 0.00001 0.00000 0.00056 0.00057 2.05834 A2 2.11472 0.00000 0.00000 -0.00015 -0.00015 2.11457 A3 2.09739 0.00000 0.00000 -0.00032 -0.00032 2.09707 A4 1.67294 0.00000 0.00000 -0.00340 -0.00339 1.66955 A5 2.10576 0.00000 0.00000 0.00054 0.00054 2.10630 A6 2.09565 0.00001 0.00000 0.00169 0.00166 2.09731 A7 1.70983 0.00000 0.00000 0.00086 0.00086 1.71068 A8 1.70213 -0.00001 0.00000 -0.00421 -0.00420 1.69793 A9 2.00299 0.00000 0.00000 0.00062 0.00062 2.00361 A10 1.66496 0.00001 0.00000 0.00364 0.00365 1.66861 A11 2.10707 0.00000 0.00000 -0.00061 -0.00062 2.10645 A12 2.09970 0.00000 0.00000 -0.00185 -0.00187 2.09783 A13 1.71183 0.00000 0.00000 -0.00104 -0.00105 1.71078 A14 1.69164 0.00001 0.00000 0.00507 0.00508 1.69672 A15 2.00443 0.00000 0.00000 -0.00064 -0.00065 2.00379 A16 2.05933 0.00000 0.00000 -0.00079 -0.00079 2.05854 A17 2.09646 0.00000 0.00000 0.00051 0.00051 2.09696 A18 2.11437 0.00000 0.00000 0.00015 0.00015 2.11451 A19 1.53951 0.00001 0.00000 -0.00543 -0.00541 1.53410 A20 1.88390 -0.00002 0.00000 -0.00260 -0.00260 1.88130 A21 1.79188 0.00000 0.00000 -0.00063 -0.00063 1.79124 A22 2.29802 0.00000 0.00000 0.00267 0.00265 2.30067 A23 1.93925 -0.00001 0.00000 0.00144 0.00142 1.94067 A24 1.90478 0.00001 0.00000 0.00105 0.00105 1.90583 A25 1.87791 0.00001 0.00000 0.00261 0.00261 1.88052 A26 1.52501 0.00001 0.00000 0.00738 0.00740 1.53241 A27 1.79061 -0.00001 0.00000 0.00043 0.00043 1.79104 A28 2.30471 -0.00001 0.00000 -0.00320 -0.00324 2.30147 A29 1.90724 0.00000 0.00000 -0.00111 -0.00111 1.90612 A30 1.94285 0.00000 0.00000 -0.00169 -0.00172 1.94113 A31 1.91781 0.00000 0.00000 0.00035 0.00035 1.91815 A32 1.88430 0.00001 0.00000 -0.00046 -0.00046 1.88384 A33 1.96898 -0.00001 0.00000 -0.00015 -0.00015 1.96882 A34 1.84572 0.00000 0.00000 0.00020 0.00020 1.84592 A35 1.93003 0.00001 0.00000 0.00014 0.00014 1.93016 A36 1.91236 0.00000 0.00000 -0.00006 -0.00006 1.91230 A37 1.96886 0.00000 0.00000 -0.00004 -0.00004 1.96882 A38 1.91854 0.00000 0.00000 -0.00024 -0.00024 1.91830 A39 1.88325 0.00000 0.00000 0.00041 0.00041 1.88366 A40 1.93013 0.00000 0.00000 0.00004 0.00004 1.93017 A41 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A42 1.84614 0.00000 0.00000 -0.00016 -0.00016 1.84598 A43 2.14564 0.00000 0.00000 0.00046 0.00045 2.14609 A44 1.87441 -0.00001 0.00000 0.00010 0.00010 1.87451 A45 1.87462 0.00000 0.00000 -0.00008 -0.00008 1.87454 A46 1.86181 0.00000 0.00000 -0.00001 -0.00002 1.86180 A47 1.89750 0.00000 0.00000 0.00033 0.00033 1.89783 A48 1.88828 0.00000 0.00000 0.00024 0.00024 1.88852 A49 1.89830 0.00000 0.00000 -0.00039 -0.00039 1.89791 A50 1.88878 0.00000 0.00000 -0.00020 -0.00020 1.88858 A51 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A52 1.81237 0.00002 0.00000 0.00003 0.00003 1.81239 D1 -1.16356 0.00001 0.00000 0.00327 0.00327 -1.16029 D2 -2.95892 0.00000 0.00000 0.00427 0.00426 -2.95465 D3 0.62032 0.00000 0.00000 -0.00339 -0.00340 0.61692 D4 1.80375 0.00001 0.00000 0.00388 0.00388 1.80763 D5 0.00840 0.00000 0.00000 0.00487 0.00487 0.01327 D6 -2.69555 0.00000 0.00000 -0.00278 -0.00279 -2.69834 D7 -0.00318 0.00000 0.00000 0.00278 0.00278 -0.00040 D8 2.96760 0.00001 0.00000 0.00193 0.00194 2.96954 D9 -2.97229 0.00000 0.00000 0.00216 0.00216 -2.97013 D10 -0.00151 0.00001 0.00000 0.00132 0.00132 -0.00019 D11 -1.31336 0.00000 0.00000 -0.00055 -0.00055 -1.31392 D12 1.01752 0.00000 0.00000 -0.00060 -0.00060 1.01692 D13 3.02829 0.00000 0.00000 -0.00075 -0.00075 3.02754 D14 0.81818 0.00000 0.00000 -0.00060 -0.00060 0.81758 D15 -3.13412 0.00000 0.00000 -0.00065 -0.00065 -3.13477 D16 -1.12335 0.00000 0.00000 -0.00080 -0.00079 -1.12415 D17 2.85027 0.00000 0.00000 -0.00070 -0.00071 2.84956 D18 -1.10203 -0.00001 0.00000 -0.00075 -0.00075 -1.10279 D19 0.90874 0.00000 0.00000 -0.00090 -0.00090 0.90784 D20 -0.59472 0.00001 0.00000 0.00652 0.00652 -0.58819 D21 -2.75772 0.00000 0.00000 0.00668 0.00669 -2.75103 D22 1.52013 0.00000 0.00000 0.00678 0.00678 1.52691 D23 1.17269 0.00000 0.00000 0.00033 0.00033 1.17301 D24 -0.99031 0.00000 0.00000 0.00049 0.00049 -0.98982 D25 -2.99565 0.00000 0.00000 0.00058 0.00058 -2.99507 D26 2.96005 0.00000 0.00000 -0.00067 -0.00067 2.95938 D27 0.79705 0.00000 0.00000 -0.00051 -0.00050 0.79654 D28 -1.20829 0.00000 0.00000 -0.00041 -0.00041 -1.20870 D29 1.15641 0.00001 0.00000 0.00317 0.00317 1.15958 D30 -1.81254 0.00001 0.00000 0.00399 0.00399 -1.80855 D31 2.94941 0.00001 0.00000 0.00409 0.00409 2.95350 D32 -0.01954 0.00001 0.00000 0.00491 0.00491 -0.01463 D33 -0.61110 0.00000 0.00000 -0.00465 -0.00465 -0.61575 D34 2.70314 -0.00001 0.00000 -0.00383 -0.00383 2.69931 D35 -1.01620 0.00001 0.00000 -0.00069 -0.00070 -1.01690 D36 1.31451 0.00000 0.00000 -0.00060 -0.00059 1.31392 D37 -3.02676 0.00000 0.00000 -0.00068 -0.00068 -3.02745 D38 3.13551 0.00000 0.00000 -0.00068 -0.00068 3.13482 D39 -0.81697 0.00000 0.00000 -0.00059 -0.00058 -0.81754 D40 1.12494 0.00000 0.00000 -0.00067 -0.00067 1.12427 D41 1.10382 0.00001 0.00000 -0.00091 -0.00091 1.10291 D42 -2.84865 0.00000 0.00000 -0.00082 -0.00081 -2.84946 D43 -0.90675 0.00000 0.00000 -0.00090 -0.00090 -0.90764 D44 2.74076 0.00001 0.00000 0.00804 0.00804 2.74880 D45 -1.53739 0.00001 0.00000 0.00821 0.00821 -1.52919 D46 0.57836 0.00000 0.00000 0.00771 0.00771 0.58607 D47 0.98829 -0.00001 0.00000 0.00104 0.00104 0.98933 D48 2.99332 0.00000 0.00000 0.00120 0.00120 2.99452 D49 -1.17411 -0.00001 0.00000 0.00071 0.00071 -1.17340 D50 -0.79640 -0.00001 0.00000 -0.00018 -0.00018 -0.79658 D51 1.20863 0.00000 0.00000 -0.00002 -0.00002 1.20861 D52 -2.95880 -0.00001 0.00000 -0.00051 -0.00051 -2.95931 D53 -0.00047 0.00000 0.00000 0.00049 0.00049 0.00002 D54 -1.79451 -0.00002 0.00000 -0.01111 -0.01109 -1.80561 D55 1.93137 0.00000 0.00000 0.00176 0.00175 1.93312 D56 1.81692 0.00001 0.00000 -0.00848 -0.00850 1.80842 D57 0.02288 -0.00001 0.00000 -0.02008 -0.02008 0.00280 D58 -2.53442 0.00000 0.00000 -0.00722 -0.00723 -2.54166 D59 -1.93558 0.00001 0.00000 0.00200 0.00201 -1.93357 D60 2.55356 -0.00001 0.00000 -0.00959 -0.00957 2.54399 D61 -0.00373 0.00001 0.00000 0.00327 0.00327 -0.00046 D62 -1.95701 0.00002 0.00000 0.00078 0.00078 -1.95623 D63 2.70295 0.00000 0.00000 0.00664 0.00664 2.70959 D64 0.03859 0.00000 0.00000 -0.00204 -0.00204 0.03654 D65 1.95656 0.00000 0.00000 -0.00044 -0.00045 1.95611 D66 -0.03264 -0.00001 0.00000 -0.00317 -0.00317 -0.03581 D67 -2.71898 0.00001 0.00000 0.00744 0.00745 -2.71153 D68 0.00955 -0.00001 0.00000 -0.00831 -0.00831 0.00124 D69 2.16614 -0.00001 0.00000 -0.00863 -0.00863 2.15751 D70 -2.08872 -0.00001 0.00000 -0.00881 -0.00881 -2.09753 D71 -2.14610 -0.00001 0.00000 -0.00875 -0.00875 -2.15485 D72 0.01049 -0.00001 0.00000 -0.00907 -0.00907 0.00142 D73 2.03882 -0.00001 0.00000 -0.00925 -0.00925 2.02957 D74 2.10929 -0.00001 0.00000 -0.00904 -0.00904 2.10025 D75 -2.01731 -0.00001 0.00000 -0.00936 -0.00936 -2.02666 D76 0.01102 -0.00001 0.00000 -0.00954 -0.00953 0.00148 D77 1.71391 0.00000 0.00000 0.00668 0.00668 1.72059 D78 -0.47145 0.00000 0.00000 0.00688 0.00688 -0.46457 D79 -2.54046 0.00000 0.00000 0.00695 0.00695 -2.53350 D80 -1.20365 0.00000 0.00000 -0.00481 -0.00481 -1.20846 D81 0.05523 0.00001 0.00000 0.00186 0.00186 0.05709 D82 -1.98910 0.00001 0.00000 0.00215 0.00215 -1.98695 D83 2.08382 0.00001 0.00000 0.00174 0.00174 2.08556 D84 -0.05746 0.00000 0.00000 0.00009 0.00009 -0.05737 D85 1.98635 0.00000 0.00000 0.00027 0.00027 1.98662 D86 -2.08570 0.00000 0.00000 -0.00009 -0.00009 -2.08579 D87 1.56400 0.00000 0.00000 0.00060 0.00059 1.56460 D88 -0.45691 0.00000 0.00000 0.00064 0.00064 -0.45627 D89 -2.58869 0.00000 0.00000 0.00119 0.00119 -2.58750 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013194 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-2.104923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715377 0.941803 -0.014616 2 6 0 -2.656642 1.550146 0.808895 3 6 0 -2.615601 -1.157326 0.711861 4 6 0 -1.694343 -0.463447 -0.065084 5 1 0 -1.127172 1.521491 -0.718832 6 1 0 -1.089914 -0.973201 -0.808609 7 6 0 -4.365327 0.911596 -0.315605 8 1 0 -4.114734 1.658070 -1.045211 9 6 0 -4.345403 -0.488201 -0.366627 10 1 0 -4.072539 -1.172752 -1.147046 11 1 0 -2.759230 -2.229236 0.579608 12 1 0 -2.831644 2.624220 0.754408 13 6 0 -3.018854 -0.627252 2.064113 14 1 0 -4.005365 -1.042214 2.353265 15 1 0 -2.297080 -1.015802 2.812747 16 6 0 -3.041274 0.912550 2.119632 17 1 0 -4.038672 1.276704 2.438281 18 1 0 -2.329180 1.267037 2.894004 19 8 0 -5.409323 -0.996774 0.410501 20 8 0 -5.443114 1.331491 0.495080 21 6 0 -6.091451 0.137583 1.008361 22 1 0 -5.951053 0.100060 2.096266 23 1 0 -7.132477 0.135152 0.658677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390767 0.000000 3 C 2.396772 2.709522 0.000000 4 C 1.406314 2.396752 1.390622 0.000000 5 H 1.085331 2.161955 3.382066 2.165421 0.000000 6 H 2.165380 3.382047 2.161817 1.085363 2.496586 7 C 2.667160 2.142861 2.897873 3.014574 3.319670 8 H 2.707781 2.361226 3.641587 3.364487 3.008438 9 C 3.014276 2.896312 2.145479 2.668269 3.810501 10 H 3.363028 3.639320 2.361873 2.707318 4.014661 11 H 3.390902 3.787720 1.089545 2.160468 4.291563 12 H 2.160550 1.089600 3.787952 3.390975 2.508320 13 C 2.912405 2.539259 1.507374 2.512896 3.992536 14 H 3.845416 3.305217 2.153811 3.394732 4.928930 15 H 3.487775 3.275484 2.129602 2.991705 4.503175 16 C 2.512742 1.507482 2.539174 2.912143 3.477279 17 H 3.395079 2.153991 3.306080 3.845887 4.301641 18 H 2.990418 2.129568 3.274343 3.486230 3.816039 19 O 4.193334 3.771310 2.814512 3.783080 5.094494 20 O 3.782548 2.812600 3.773067 4.193909 4.487431 21 C 4.565444 3.719279 3.721053 4.565970 5.435297 22 H 4.806798 3.822724 3.823982 4.807136 5.763251 23 H 5.518060 4.696581 4.698457 5.518646 6.315311 6 7 8 9 10 6 H 0.000000 7 C 3.811016 0.000000 8 H 4.016106 1.073473 0.000000 9 C 3.320961 1.400868 2.262777 0.000000 10 H 3.008391 2.263079 2.832968 1.073368 0.000000 11 H 2.508264 3.639475 4.425898 2.538209 2.412938 12 H 4.291630 2.535782 2.412135 3.638042 4.424065 13 C 3.477503 3.137531 4.011427 2.772646 3.423356 14 H 4.301402 3.327133 4.342019 2.796492 3.503388 15 H 3.817497 4.216526 5.033616 3.818692 4.342447 16 C 3.992300 2.771912 3.424083 3.137569 4.010384 17 H 4.929457 2.797123 3.505131 3.328135 4.342298 18 H 4.501532 3.817568 4.342640 4.216364 5.032093 19 O 4.488216 2.293259 3.292910 1.412269 2.060076 20 O 5.095249 1.412497 2.060035 2.293205 3.293370 21 C 5.436046 2.309001 3.230549 2.308870 3.230907 22 H 5.763754 2.998373 3.958325 2.998334 3.958274 23 H 6.316166 3.034669 3.785404 3.034403 3.786089 11 12 13 14 15 11 H 0.000000 12 H 4.857142 0.000000 13 C 2.199434 3.510334 0.000000 14 H 2.471382 4.168537 1.108605 0.000000 15 H 2.583198 4.215718 1.110127 1.769198 0.000000 16 C 3.510276 2.199454 1.540966 2.192067 2.180085 17 H 4.169323 2.471466 2.192050 2.320715 2.903266 18 H 4.214889 2.583077 2.180069 2.904244 2.284509 19 O 2.927550 4.458060 2.930072 2.397393 3.931565 20 O 4.459726 2.925436 3.489352 3.339827 4.558387 21 C 4.109666 4.107821 3.337729 2.748170 4.356989 22 H 4.232446 4.231156 3.021226 2.270801 3.887160 23 H 4.972109 4.970090 4.413435 3.746551 5.417174 16 17 18 19 20 16 C 0.000000 17 H 1.108580 0.000000 18 H 1.110131 1.769220 0.000000 19 O 3.489169 3.340551 4.558498 0.000000 20 O 2.929764 2.398226 3.931358 2.330046 0.000000 21 C 3.337525 2.748848 4.357292 1.452412 1.452314 22 H 3.021175 2.271270 3.887953 2.082863 2.082840 23 H 4.413239 3.747234 5.417519 2.076562 2.076521 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098190 1.861090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022872 0.704445 -0.701987 2 6 0 1.092682 1.354721 0.101830 3 6 0 1.095153 -1.354799 0.100115 4 6 0 2.023886 -0.701867 -0.702982 5 1 0 2.617180 1.250568 -1.427584 6 1 0 2.618900 -1.246017 -1.429531 7 6 0 -0.628098 0.701389 -0.995405 8 1 0 -0.369080 1.418088 -1.751444 9 6 0 -0.628117 -0.699478 -0.997142 10 1 0 -0.367214 -1.414878 -1.753615 11 1 0 0.936000 -2.428545 0.006040 12 1 0 0.932730 2.428595 0.009965 13 6 0 0.703339 -0.771791 1.433817 14 1 0 -0.288103 -1.162239 1.739756 15 1 0 1.421703 -1.143995 2.193947 16 6 0 0.702855 0.769174 1.435123 17 1 0 -0.288371 1.158473 1.743127 18 1 0 1.422121 1.140514 2.194829 19 8 0 -1.696877 -1.165201 -0.200048 20 8 0 -1.697497 1.164844 -0.197443 21 6 0 -2.361168 -0.000917 0.359114 22 1 0 -2.218177 -0.002136 1.447327 23 1 0 -3.403129 -0.000832 0.012216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000439 1.0979271 1.0233091 Standard basis: VSTO-6G (5D, 7F) 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 383.3724209716 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004213 -0.000024 0.001458 Ang= 0.51 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) = -0.543301559401E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032652 -0.000085177 -0.000042096 2 6 -0.000095164 0.000004177 -0.000013566 3 6 -0.000118291 -0.000002953 -0.000032440 4 6 0.000041506 0.000088074 -0.000035401 5 1 0.000004753 -0.000000188 0.000004988 6 1 0.000005638 0.000000460 0.000005736 7 6 0.000053107 0.000110462 0.000043212 8 1 0.000002301 0.000003271 -0.000010691 9 6 0.000086369 -0.000106822 0.000055226 10 1 -0.000005079 -0.000003681 -0.000016953 11 1 0.000014367 -0.000009997 0.000007950 12 1 0.000006894 0.000005039 0.000003373 13 6 0.000004859 -0.000001228 0.000013714 14 1 0.000000573 -0.000000027 0.000001738 15 1 0.000000566 0.000001139 0.000000524 16 6 0.000004890 0.000000110 0.000011281 17 1 0.000000535 0.000000259 -0.000006098 18 1 -0.000002871 -0.000000661 0.000003606 19 8 -0.000020107 -0.000000646 0.000001726 20 8 -0.000010782 0.000002923 -0.000001025 21 6 -0.000005325 -0.000003075 0.000004960 22 1 -0.000001013 -0.000001108 0.000000293 23 1 -0.000000379 -0.000000350 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118291 RMS 0.000035304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077314 RMS 0.000013187 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08899 0.00106 0.00181 0.00269 0.00363 Eigenvalues --- 0.01015 0.01065 0.01235 0.01404 0.01675 Eigenvalues --- 0.01845 0.01871 0.02252 0.02345 0.02489 Eigenvalues --- 0.02729 0.02951 0.03044 0.03213 0.03471 Eigenvalues --- 0.03722 0.04178 0.04606 0.04673 0.04769 Eigenvalues --- 0.05058 0.05544 0.05801 0.05898 0.06492 Eigenvalues --- 0.06633 0.06888 0.07582 0.07951 0.10212 Eigenvalues --- 0.10343 0.10364 0.10997 0.13697 0.16612 Eigenvalues --- 0.22297 0.23083 0.23198 0.23640 0.24685 Eigenvalues --- 0.25123 0.25404 0.26219 0.26298 0.26505 Eigenvalues --- 0.26671 0.26953 0.27633 0.29504 0.30985 Eigenvalues --- 0.31979 0.32920 0.34246 0.35460 0.40785 Eigenvalues --- 0.49742 0.50444 0.58847 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R13 D60 1 -0.57901 -0.57404 -0.15413 0.15267 -0.15262 D58 R1 R7 D63 D67 1 0.14793 0.13729 0.13087 -0.12158 0.12025 RFO step: Lambda0=1.756764235D-07 Lambda=-1.53375969D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041548 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62817 0.00006 0.00000 -0.00020 -0.00020 2.62796 R2 2.65755 -0.00005 0.00000 0.00003 0.00003 2.65758 R3 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R4 4.04942 -0.00006 0.00000 0.00310 0.00310 4.05252 R5 2.05905 0.00000 0.00000 -0.00004 -0.00004 2.05900 R6 2.84873 0.00001 0.00000 -0.00009 -0.00009 2.84863 R7 2.62789 0.00007 0.00000 0.00008 0.00008 2.62797 R8 4.05437 -0.00007 0.00000 -0.00184 -0.00184 4.05253 R9 2.05894 0.00001 0.00000 0.00007 0.00007 2.05901 R10 2.84852 0.00001 0.00000 0.00011 0.00011 2.84863 R11 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R12 2.02857 0.00001 0.00000 -0.00009 -0.00009 2.02848 R13 2.64726 0.00008 0.00000 -0.00002 -0.00002 2.64723 R14 2.66923 0.00001 0.00000 -0.00023 -0.00023 2.66901 R15 2.02837 0.00001 0.00000 0.00011 0.00011 2.02848 R16 2.66880 0.00001 0.00000 0.00022 0.00022 2.66902 R17 2.09496 0.00000 0.00000 -0.00002 -0.00002 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R20 2.09491 0.00000 0.00000 0.00002 0.00002 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 4.29208 0.00000 0.00000 -0.00001 -0.00001 4.29207 R23 2.74466 0.00001 0.00000 -0.00008 -0.00008 2.74458 R24 2.74448 0.00001 0.00000 0.00011 0.00011 2.74458 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05834 0.00000 0.00000 0.00015 0.00015 2.05849 A2 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A3 2.09707 0.00000 0.00000 -0.00009 -0.00009 2.09698 A4 1.66955 0.00000 0.00000 -0.00054 -0.00054 1.66901 A5 2.10630 0.00000 0.00000 0.00007 0.00007 2.10637 A6 2.09731 0.00000 0.00000 0.00033 0.00033 2.09765 A7 1.71068 0.00000 0.00000 0.00018 0.00018 1.71087 A8 1.69793 0.00000 0.00000 -0.00081 -0.00081 1.69712 A9 2.00361 0.00000 0.00000 0.00008 0.00008 2.00369 A10 1.66861 0.00000 0.00000 0.00041 0.00041 1.66902 A11 2.10645 0.00000 0.00000 -0.00010 -0.00010 2.10635 A12 2.09783 0.00000 0.00000 -0.00017 -0.00017 2.09766 A13 1.71078 0.00000 0.00000 0.00018 0.00018 1.71096 A14 1.69672 0.00000 0.00000 0.00035 0.00035 1.69706 A15 2.00379 0.00000 0.00000 -0.00011 -0.00011 2.00367 A16 2.05854 0.00000 0.00000 -0.00004 -0.00004 2.05850 A17 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A18 2.11451 0.00000 0.00000 0.00003 0.00003 2.11454 A19 1.53410 0.00000 0.00000 -0.00120 -0.00120 1.53290 A20 1.88130 -0.00001 0.00000 -0.00042 -0.00042 1.88088 A21 1.79124 0.00001 0.00000 0.00001 0.00001 1.79125 A22 2.30067 0.00000 0.00000 0.00051 0.00051 2.30118 A23 1.94067 0.00001 0.00000 0.00029 0.00029 1.94095 A24 1.90583 -0.00001 0.00000 0.00016 0.00016 1.90599 A25 1.88052 0.00000 0.00000 0.00038 0.00038 1.88091 A26 1.53241 0.00000 0.00000 0.00042 0.00042 1.53283 A27 1.79104 0.00001 0.00000 0.00024 0.00024 1.79128 A28 2.30147 0.00000 0.00000 -0.00028 -0.00028 2.30119 A29 1.90612 -0.00001 0.00000 -0.00015 -0.00015 1.90598 A30 1.94113 0.00001 0.00000 -0.00017 -0.00017 1.94096 A31 1.91815 0.00000 0.00000 0.00004 0.00004 1.91819 A32 1.88384 0.00000 0.00000 -0.00008 -0.00008 1.88376 A33 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A34 1.84592 0.00000 0.00000 0.00002 0.00002 1.84594 A35 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A36 1.91230 0.00000 0.00000 -0.00001 -0.00001 1.91228 A37 1.96882 0.00000 0.00000 0.00005 0.00005 1.96887 A38 1.91830 0.00000 0.00000 -0.00009 -0.00009 1.91821 A39 1.88366 0.00000 0.00000 0.00008 0.00008 1.88374 A40 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93015 A41 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A42 1.84598 0.00000 0.00000 -0.00003 -0.00003 1.84595 A43 2.14609 0.00000 0.00000 0.00049 0.00049 2.14659 A44 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A45 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A46 1.86180 0.00001 0.00000 -0.00001 -0.00001 1.86179 A47 1.89783 0.00000 0.00000 0.00005 0.00005 1.89788 A48 1.88852 0.00000 0.00000 0.00003 0.00003 1.88855 A49 1.89791 0.00000 0.00000 -0.00004 -0.00004 1.89787 A50 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A51 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A52 1.81239 -0.00001 0.00000 -0.00024 -0.00024 1.81215 D1 -1.16029 0.00000 0.00000 0.00029 0.00029 -1.16000 D2 -2.95465 0.00000 0.00000 0.00040 0.00040 -2.95425 D3 0.61692 0.00000 0.00000 -0.00092 -0.00092 0.61601 D4 1.80763 0.00000 0.00000 0.00054 0.00054 1.80817 D5 0.01327 0.00000 0.00000 0.00065 0.00065 0.01392 D6 -2.69834 0.00001 0.00000 -0.00067 -0.00067 -2.69901 D7 -0.00040 0.00000 0.00000 0.00042 0.00042 0.00002 D8 2.96954 0.00001 0.00000 0.00047 0.00047 2.97001 D9 -2.97013 0.00000 0.00000 0.00017 0.00017 -2.96996 D10 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00002 D11 -1.31392 0.00000 0.00000 0.00003 0.00003 -1.31388 D12 1.01692 0.00000 0.00000 -0.00001 -0.00001 1.01691 D13 3.02754 -0.00001 0.00000 0.00001 0.00001 3.02755 D14 0.81758 0.00000 0.00000 0.00002 0.00002 0.81760 D15 -3.13477 0.00000 0.00000 -0.00002 -0.00002 -3.13479 D16 -1.12415 -0.00001 0.00000 0.00000 0.00000 -1.12415 D17 2.84956 0.00000 0.00000 -0.00004 -0.00004 2.84952 D18 -1.10279 0.00000 0.00000 -0.00008 -0.00008 -1.10287 D19 0.90784 0.00000 0.00000 -0.00006 -0.00006 0.90777 D20 -0.58819 0.00000 0.00000 0.00132 0.00132 -0.58687 D21 -2.75103 0.00000 0.00000 0.00138 0.00138 -2.74965 D22 1.52691 0.00000 0.00000 0.00141 0.00141 1.52833 D23 1.17301 0.00000 0.00000 0.00027 0.00027 1.17328 D24 -0.98982 0.00000 0.00000 0.00032 0.00032 -0.98950 D25 -2.99507 0.00000 0.00000 0.00036 0.00036 -2.99471 D26 2.95938 0.00000 0.00000 0.00008 0.00008 2.95946 D27 0.79654 0.00000 0.00000 0.00014 0.00014 0.79668 D28 -1.20870 0.00000 0.00000 0.00018 0.00018 -1.20852 D29 1.15958 0.00000 0.00000 0.00038 0.00038 1.15995 D30 -1.80855 0.00000 0.00000 0.00033 0.00033 -1.80822 D31 2.95350 0.00001 0.00000 0.00082 0.00082 2.95431 D32 -0.01463 0.00000 0.00000 0.00077 0.00077 -0.01386 D33 -0.61575 0.00000 0.00000 -0.00025 -0.00025 -0.61600 D34 2.69931 -0.00001 0.00000 -0.00029 -0.00029 2.69901 D35 -1.01690 0.00000 0.00000 0.00005 0.00005 -1.01685 D36 1.31392 0.00000 0.00000 0.00002 0.00002 1.31394 D37 -3.02745 0.00001 0.00000 -0.00005 -0.00005 -3.02750 D38 3.13482 0.00000 0.00000 0.00002 0.00002 3.13485 D39 -0.81754 0.00000 0.00000 -0.00001 -0.00001 -0.81755 D40 1.12427 0.00001 0.00000 -0.00008 -0.00008 1.12420 D41 1.10291 0.00000 0.00000 0.00003 0.00003 1.10294 D42 -2.84946 0.00000 0.00000 0.00000 0.00000 -2.84946 D43 -0.90764 0.00000 0.00000 -0.00007 -0.00007 -0.90772 D44 2.74880 0.00000 0.00000 0.00072 0.00072 2.74952 D45 -1.52919 0.00000 0.00000 0.00072 0.00072 -1.52846 D46 0.58607 0.00000 0.00000 0.00068 0.00068 0.58675 D47 0.98933 0.00000 0.00000 0.00007 0.00007 0.98939 D48 2.99452 0.00000 0.00000 0.00007 0.00007 2.99459 D49 -1.17340 0.00000 0.00000 0.00002 0.00002 -1.17338 D50 -0.79658 -0.00001 0.00000 -0.00028 -0.00028 -0.79686 D51 1.20861 -0.00001 0.00000 -0.00028 -0.00028 1.20834 D52 -2.95931 -0.00001 0.00000 -0.00032 -0.00032 -2.95963 D53 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D54 -1.80561 0.00000 0.00000 -0.00089 -0.00089 -1.80650 D55 1.93312 0.00001 0.00000 0.00036 0.00036 1.93348 D56 1.80842 0.00000 0.00000 -0.00192 -0.00192 1.80650 D57 0.00280 0.00000 0.00000 -0.00277 -0.00277 0.00003 D58 -2.54166 0.00001 0.00000 -0.00152 -0.00152 -2.54317 D59 -1.93357 -0.00001 0.00000 0.00007 0.00007 -1.93350 D60 2.54399 -0.00001 0.00000 -0.00077 -0.00077 2.54322 D61 -0.00046 0.00000 0.00000 0.00048 0.00048 0.00001 D62 -1.95623 0.00000 0.00000 0.00001 0.00001 -1.95622 D63 2.70959 -0.00001 0.00000 0.00126 0.00126 2.71084 D64 0.03654 0.00000 0.00000 -0.00039 -0.00039 0.03615 D65 1.95611 0.00000 0.00000 0.00013 0.00013 1.95624 D66 -0.03581 0.00000 0.00000 -0.00037 -0.00037 -0.03617 D67 -2.71153 0.00001 0.00000 0.00065 0.00065 -2.71088 D68 0.00124 0.00000 0.00000 -0.00116 -0.00116 0.00008 D69 2.15751 0.00000 0.00000 -0.00125 -0.00125 2.15626 D70 -2.09753 0.00000 0.00000 -0.00129 -0.00129 -2.09882 D71 -2.15485 0.00000 0.00000 -0.00123 -0.00123 -2.15608 D72 0.00142 0.00000 0.00000 -0.00132 -0.00132 0.00010 D73 2.02957 0.00000 0.00000 -0.00136 -0.00136 2.02820 D74 2.10025 0.00000 0.00000 -0.00124 -0.00124 2.09901 D75 -2.02666 0.00000 0.00000 -0.00133 -0.00133 -2.02799 D76 0.00148 0.00000 0.00000 -0.00137 -0.00137 0.00011 D77 1.72059 0.00000 0.00000 0.00113 0.00113 1.72172 D78 -0.46457 0.00000 0.00000 0.00114 0.00114 -0.46343 D79 -2.53350 0.00000 0.00000 0.00116 0.00116 -2.53235 D80 -1.20846 0.00000 0.00000 -0.00069 -0.00069 -1.20916 D81 0.05709 0.00000 0.00000 0.00012 0.00012 0.05721 D82 -1.98695 0.00000 0.00000 0.00015 0.00015 -1.98681 D83 2.08556 0.00000 0.00000 0.00009 0.00009 2.08565 D84 -0.05737 0.00000 0.00000 0.00016 0.00016 -0.05720 D85 1.98662 0.00000 0.00000 0.00020 0.00020 1.98682 D86 -2.08579 0.00000 0.00000 0.00015 0.00015 -2.08564 D87 1.56460 0.00000 0.00000 -0.00015 -0.00015 1.56445 D88 -0.45627 0.00000 0.00000 -0.00014 -0.00014 -0.45641 D89 -2.58750 0.00000 0.00000 -0.00007 -0.00007 -2.58757 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy= 1.115025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715106 0.941884 -0.014565 2 6 0 -2.655690 1.550509 0.809335 3 6 0 -2.616108 -1.157080 0.711493 4 6 0 -1.694555 -0.463378 -0.065336 5 1 0 -1.126774 1.521450 -0.718801 6 1 0 -1.090274 -0.973193 -0.808918 7 6 0 -4.365766 0.911293 -0.315802 8 1 0 -4.114234 1.657980 -1.044794 9 6 0 -4.345313 -0.488501 -0.366354 10 1 0 -4.072846 -1.173020 -1.147020 11 1 0 -2.759522 -2.229082 0.579474 12 1 0 -2.830550 2.624581 0.754834 13 6 0 -3.018796 -0.627059 2.063998 14 1 0 -4.005140 -1.042066 2.353617 15 1 0 -2.296613 -1.015629 2.812228 16 6 0 -3.041245 0.912736 2.119658 17 1 0 -4.038916 1.276853 2.437542 18 1 0 -2.329810 1.267143 2.894670 19 8 0 -5.409410 -0.997058 0.410754 20 8 0 -5.443409 1.331228 0.494847 21 6 0 -6.091674 0.137306 1.008346 22 1 0 -5.951339 0.100068 2.096266 23 1 0 -7.132680 0.134734 0.658602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396792 2.709645 0.000000 4 C 1.406329 2.396783 1.390664 0.000000 5 H 1.085348 2.161857 3.382067 2.165394 0.000000 6 H 2.165394 3.382061 2.161859 1.085348 2.496537 7 C 2.667898 2.144503 2.897379 3.014602 3.320507 8 H 2.707393 2.361503 3.640534 3.363680 3.008293 9 C 3.014589 2.897349 2.144506 2.667914 3.810920 10 H 3.363660 3.640503 2.361443 2.707379 4.015330 11 H 3.390974 3.787997 1.089580 2.160473 4.291604 12 H 2.160477 1.089577 3.787984 3.390967 2.508256 13 C 2.912321 2.539257 1.507432 2.512862 3.992469 14 H 3.845594 3.305642 2.153882 3.394851 4.929133 15 H 3.487228 3.274993 2.129594 2.991293 4.502606 16 C 2.512847 1.507432 2.539253 2.912296 3.477438 17 H 3.394867 2.153894 3.305700 3.845625 4.301499 18 H 2.991204 2.129581 3.274918 3.487104 3.816955 19 O 4.193837 3.772524 2.813998 3.783071 5.095070 20 O 3.783032 2.813959 3.772565 4.193844 4.488035 21 C 4.565965 3.720582 3.720634 4.565991 5.435910 22 H 4.807278 3.823777 3.823844 4.807308 5.763796 23 H 5.518583 4.697934 4.697979 5.518608 6.315942 6 7 8 9 10 6 H 0.000000 7 C 3.810945 0.000000 8 H 4.015350 1.073424 0.000000 9 C 3.320553 1.400855 2.262975 0.000000 10 H 3.008319 2.262981 2.833146 1.073426 0.000000 11 H 2.508242 3.639161 4.425238 2.537508 2.412648 12 H 4.291603 2.537421 2.412638 3.639072 4.425169 13 C 3.477450 3.137564 4.010732 2.772266 3.423410 14 H 4.301489 3.327380 4.341813 2.796497 3.503740 15 H 3.817034 4.216515 5.032747 3.818170 4.342283 16 C 3.992440 2.772332 3.423514 3.137565 4.010706 17 H 4.929168 2.796671 3.503939 3.327489 4.341902 18 H 4.502457 3.818230 4.342384 4.216494 5.032676 19 O 4.488107 2.293225 3.293224 1.412385 2.060103 20 O 5.095090 1.412378 2.060089 2.293228 3.293239 21 C 5.435959 2.308935 3.230805 2.308941 3.230823 22 H 5.763847 2.998366 3.958320 2.998371 3.958332 23 H 6.315995 3.034521 3.785876 3.034530 3.785905 11 12 13 14 15 11 H 0.000000 12 H 4.857349 0.000000 13 C 2.199434 3.510344 0.000000 14 H 2.471467 4.168941 1.108595 0.000000 15 H 2.583011 4.215340 1.110128 1.769205 0.000000 16 C 3.510350 2.199443 1.540965 2.192050 2.180074 17 H 4.169033 2.471442 2.192044 2.320683 2.903702 18 H 4.215255 2.583075 2.180074 2.903776 2.284502 19 O 2.927157 4.459280 2.930042 2.397648 3.931530 20 O 4.459396 2.927010 3.489394 3.340085 4.558544 21 C 4.109374 4.109226 3.337848 2.748508 4.357263 22 H 4.232409 4.232249 3.021516 2.271209 3.887725 23 H 4.971760 4.971612 4.413560 3.746925 5.417471 16 17 18 19 20 16 C 0.000000 17 H 1.108593 0.000000 18 H 1.110130 1.769209 0.000000 19 O 3.489394 3.340179 4.558550 0.000000 20 O 2.930109 2.397837 3.931635 2.330053 0.000000 21 C 3.337877 2.748633 4.357335 1.452371 1.452370 22 H 3.021526 2.271267 3.887799 2.082864 2.082856 23 H 4.413594 3.747058 5.417556 2.076547 2.076548 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023432 0.703232 -0.702518 2 6 0 1.094147 1.354820 0.101094 3 6 0 1.094204 -1.354824 0.100944 4 6 0 2.023470 -0.703097 -0.702587 5 1 0 2.618069 1.248388 -1.428599 6 1 0 2.618153 -1.248149 -1.428708 7 6 0 -0.628250 0.700468 -0.996203 8 1 0 -0.368026 1.416638 -1.752260 9 6 0 -0.628231 -0.700387 -0.996250 10 1 0 -0.367964 -1.416508 -1.752343 11 1 0 0.934889 -2.428683 0.008039 12 1 0 0.934714 2.428666 0.008277 13 6 0 0.703140 -0.770569 1.434385 14 1 0 -0.288275 -1.160433 1.741118 15 1 0 1.421771 -1.142403 2.194445 16 6 0 0.703169 0.770396 1.434487 17 1 0 -0.288200 1.160250 1.741375 18 1 0 1.421896 1.142099 2.194524 19 8 0 -1.697341 -1.165022 -0.198786 20 8 0 -1.697352 1.165031 -0.198699 21 6 0 -2.361368 -0.000019 0.359083 22 1 0 -2.218452 -0.000052 1.447304 23 1 0 -3.403307 -0.000013 0.012116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000336 1.0977955 1.0231746 Standard basis: VSTO-6G (5D, 7F) 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 383.3644059370 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 -0.000003 0.000158 Ang= 0.05 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) = -0.543300742282E-02 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000594 0.000004551 0.000000898 2 6 0.000002867 0.000000528 0.000000845 3 6 0.000010240 0.000001402 0.000002042 4 6 -0.000003453 -0.000007179 0.000003736 5 1 -0.000000305 -0.000000086 -0.000000300 6 1 -0.000000592 0.000000009 -0.000000483 7 6 -0.000002570 -0.000005464 -0.000002568 8 1 0.000001776 0.000000695 0.000000065 9 6 -0.000006940 0.000002231 -0.000004439 10 1 -0.000001107 0.000000357 0.000000407 11 1 -0.000001978 0.000001229 -0.000001510 12 1 0.000000915 0.000000917 0.000000721 13 6 -0.000000201 0.000000024 0.000000001 14 1 0.000000153 -0.000000240 0.000000419 15 1 0.000000457 0.000000104 -0.000000191 16 6 -0.000000708 0.000000229 0.000000244 17 1 -0.000000076 0.000000480 -0.000000946 18 1 -0.000000340 -0.000000083 0.000000259 19 8 0.000003163 0.000000163 -0.000000711 20 8 -0.000000570 0.000000739 0.000000717 21 6 -0.000000162 -0.000000129 0.000000430 22 1 0.000000112 -0.000000405 0.000000310 23 1 -0.000000089 -0.000000070 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010240 RMS 0.000002304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005695 RMS 0.000000890 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08865 0.00105 0.00182 0.00272 0.00365 Eigenvalues --- 0.01016 0.01065 0.01235 0.01408 0.01678 Eigenvalues --- 0.01845 0.01871 0.02251 0.02345 0.02489 Eigenvalues --- 0.02729 0.02951 0.03044 0.03213 0.03471 Eigenvalues --- 0.03722 0.04178 0.04606 0.04673 0.04769 Eigenvalues --- 0.05057 0.05542 0.05800 0.05897 0.06492 Eigenvalues --- 0.06633 0.06887 0.07582 0.07951 0.10212 Eigenvalues --- 0.10343 0.10364 0.10997 0.13697 0.16614 Eigenvalues --- 0.22298 0.23083 0.23198 0.23640 0.24685 Eigenvalues --- 0.25123 0.25404 0.26220 0.26298 0.26505 Eigenvalues --- 0.26672 0.26953 0.27633 0.29508 0.30986 Eigenvalues --- 0.31978 0.32920 0.34255 0.35464 0.40797 Eigenvalues --- 0.49743 0.50444 0.58853 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R13 D60 1 -0.57870 -0.57517 -0.15363 0.15190 -0.15084 D58 R1 R7 D63 D67 1 0.14916 0.13751 0.13034 -0.12264 0.11887 RFO step: Lambda0=6.579939094D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R2 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05252 0.00000 0.00000 -0.00002 -0.00002 4.05251 R5 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R6 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R7 2.62797 -0.00001 0.00000 0.00000 0.00000 2.62797 R8 4.05253 0.00001 0.00000 -0.00005 -0.00005 4.05247 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84863 0.00000 0.00000 0.00000 0.00000 2.84864 R11 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R12 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R13 2.64723 0.00000 0.00000 0.00001 0.00001 2.64724 R14 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R15 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R16 2.66902 0.00000 0.00000 -0.00001 -0.00001 2.66901 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 4.29207 0.00000 0.00000 -0.00013 -0.00013 4.29194 R23 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R24 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66901 0.00000 0.00000 0.00001 0.00001 1.66901 A5 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A6 2.09765 0.00000 0.00000 0.00001 0.00001 2.09765 A7 1.71087 0.00000 0.00000 0.00004 0.00004 1.71090 A8 1.69712 0.00000 0.00000 -0.00002 -0.00002 1.69711 A9 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A10 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A11 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A12 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A13 1.71096 0.00000 0.00000 -0.00006 -0.00006 1.71089 A14 1.69706 0.00000 0.00000 0.00005 0.00005 1.69712 A15 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A16 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A17 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A18 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A19 1.53290 0.00000 0.00000 -0.00001 -0.00001 1.53289 A20 1.88088 0.00000 0.00000 0.00001 0.00001 1.88089 A21 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A22 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A23 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A24 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90598 A25 1.88091 0.00000 0.00000 -0.00001 -0.00001 1.88089 A26 1.53283 0.00000 0.00000 0.00007 0.00007 1.53290 A27 1.79128 0.00000 0.00000 -0.00003 -0.00003 1.79125 A28 2.30119 0.00000 0.00000 -0.00002 -0.00002 2.30117 A29 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A30 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A31 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A32 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A33 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A34 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A36 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A39 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A40 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A41 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A42 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A43 2.14659 0.00000 0.00000 0.00001 0.00001 2.14659 A44 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A47 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A52 1.81215 0.00000 0.00000 -0.00002 -0.00002 1.81213 D1 -1.16000 0.00000 0.00000 0.00003 0.00003 -1.15997 D2 -2.95425 0.00000 0.00000 -0.00002 -0.00002 -2.95427 D3 0.61601 0.00000 0.00000 0.00001 0.00001 0.61602 D4 1.80817 0.00000 0.00000 0.00002 0.00002 1.80819 D5 0.01392 0.00000 0.00000 -0.00003 -0.00003 0.01389 D6 -2.69901 0.00000 0.00000 0.00000 0.00000 -2.69900 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97001 0.00000 0.00000 -0.00003 -0.00003 2.96997 D9 -2.96996 0.00000 0.00000 -0.00001 -0.00001 -2.96997 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.31388 0.00000 0.00000 -0.00003 -0.00003 -1.31391 D12 1.01691 0.00000 0.00000 -0.00003 -0.00003 1.01688 D13 3.02755 0.00000 0.00000 -0.00003 -0.00003 3.02752 D14 0.81760 0.00000 0.00000 -0.00003 -0.00003 0.81757 D15 -3.13479 0.00000 0.00000 -0.00003 -0.00003 -3.13482 D16 -1.12415 0.00000 0.00000 -0.00004 -0.00004 -1.12418 D17 2.84952 0.00000 0.00000 -0.00003 -0.00003 2.84949 D18 -1.10287 0.00000 0.00000 -0.00004 -0.00004 -1.10290 D19 0.90777 0.00000 0.00000 -0.00004 -0.00004 0.90774 D20 -0.58687 0.00000 0.00000 0.00005 0.00005 -0.58683 D21 -2.74965 0.00000 0.00000 0.00005 0.00005 -2.74960 D22 1.52833 0.00000 0.00000 0.00005 0.00005 1.52838 D23 1.17328 0.00000 0.00000 0.00004 0.00004 1.17332 D24 -0.98950 0.00000 0.00000 0.00005 0.00005 -0.98946 D25 -2.99471 0.00000 0.00000 0.00005 0.00005 -2.99466 D26 2.95946 0.00000 0.00000 0.00008 0.00008 2.95954 D27 0.79668 0.00000 0.00000 0.00008 0.00008 0.79676 D28 -1.20852 0.00000 0.00000 0.00008 0.00008 -1.20844 D29 1.15995 0.00000 0.00000 0.00003 0.00003 1.15998 D30 -1.80822 0.00000 0.00000 0.00005 0.00005 -1.80818 D31 2.95431 0.00000 0.00000 -0.00004 -0.00004 2.95427 D32 -0.01386 0.00000 0.00000 -0.00003 -0.00003 -0.01389 D33 -0.61600 0.00000 0.00000 -0.00003 -0.00003 -0.61602 D34 2.69901 0.00000 0.00000 -0.00001 -0.00001 2.69900 D35 -1.01685 0.00000 0.00000 -0.00004 -0.00004 -1.01689 D36 1.31394 0.00000 0.00000 -0.00003 -0.00003 1.31390 D37 -3.02750 0.00000 0.00000 -0.00002 -0.00002 -3.02753 D38 3.13485 0.00000 0.00000 -0.00004 -0.00004 3.13481 D39 -0.81755 0.00000 0.00000 -0.00003 -0.00003 -0.81758 D40 1.12420 0.00000 0.00000 -0.00002 -0.00002 1.12418 D41 1.10294 0.00000 0.00000 -0.00004 -0.00004 1.10289 D42 -2.84946 0.00000 0.00000 -0.00004 -0.00004 -2.84950 D43 -0.90772 0.00000 0.00000 -0.00003 -0.00003 -0.90774 D44 2.74952 0.00000 0.00000 0.00009 0.00009 2.74961 D45 -1.52846 0.00000 0.00000 0.00010 0.00010 -1.52837 D46 0.58675 0.00000 0.00000 0.00009 0.00009 0.58684 D47 0.98939 0.00000 0.00000 0.00006 0.00006 0.98945 D48 2.99459 0.00000 0.00000 0.00007 0.00007 2.99466 D49 -1.17338 0.00000 0.00000 0.00006 0.00006 -1.17332 D50 -0.79686 0.00000 0.00000 0.00010 0.00010 -0.79676 D51 1.20834 0.00000 0.00000 0.00011 0.00011 1.20845 D52 -2.95963 0.00000 0.00000 0.00010 0.00010 -2.95953 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.80650 0.00000 0.00000 -0.00004 -0.00004 -1.80654 D55 1.93348 0.00000 0.00000 -0.00001 -0.00001 1.93347 D56 1.80650 0.00000 0.00000 0.00003 0.00003 1.80654 D57 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D58 -2.54317 0.00000 0.00000 -0.00001 -0.00001 -2.54318 D59 -1.93350 0.00000 0.00000 0.00003 0.00003 -1.93347 D60 2.54322 0.00000 0.00000 -0.00005 -0.00005 2.54317 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95621 D63 2.71084 0.00000 0.00000 0.00001 0.00001 2.71086 D64 0.03615 0.00000 0.00000 0.00002 0.00002 0.03617 D65 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D66 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D67 -2.71088 0.00000 0.00000 0.00004 0.00004 -2.71085 D68 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D69 2.15626 0.00000 0.00000 -0.00010 -0.00010 2.15616 D70 -2.09882 0.00000 0.00000 -0.00010 -0.00010 -2.09892 D71 -2.15608 0.00000 0.00000 -0.00009 -0.00009 -2.15617 D72 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D73 2.02820 0.00000 0.00000 -0.00011 -0.00011 2.02810 D74 2.09901 0.00000 0.00000 -0.00010 -0.00010 2.09891 D75 -2.02799 0.00000 0.00000 -0.00011 -0.00011 -2.02811 D76 0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D77 1.72172 0.00000 0.00000 0.00007 0.00007 1.72179 D78 -0.46343 0.00000 0.00000 0.00008 0.00008 -0.46335 D79 -2.53235 0.00000 0.00000 0.00008 0.00008 -2.53227 D80 -1.20916 0.00000 0.00000 -0.00012 -0.00012 -1.20928 D81 0.05721 0.00000 0.00000 0.00001 0.00001 0.05722 D82 -1.98681 0.00000 0.00000 0.00001 0.00001 -1.98680 D83 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 D84 -0.05720 0.00000 0.00000 -0.00002 -0.00002 -0.05722 D85 1.98682 0.00000 0.00000 -0.00002 -0.00002 1.98680 D86 -2.08564 0.00000 0.00000 -0.00002 -0.00002 -2.08566 D87 1.56445 0.00000 0.00000 0.00005 0.00005 1.56450 D88 -0.45641 0.00000 0.00000 0.00005 0.00005 -0.45637 D89 -2.58757 0.00000 0.00000 0.00004 0.00004 -2.58753 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-4.085777D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R22 R(17,22) 2.2713 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.943 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1544 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6272 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6861 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1862 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0254 -DE/DX = 0.0 ! ! A8 A(7,2,16) 97.238 -DE/DX = 0.0 ! ! A9 A(12,2,16) 114.8029 -DE/DX = 0.0 ! ! A10 A(4,3,9) 95.6277 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.6851 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1871 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0306 -DE/DX = 0.0 ! ! A14 A(9,3,13) 97.2346 -DE/DX = 0.0 ! ! A15 A(11,3,13) 114.802 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9433 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1482 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1542 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8286 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.7664 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.6312 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.848 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.2084 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2052 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.768 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8249 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.6329 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.8485 -DE/DX = 0.0 ! ! A29 A(7,9,19) 109.2046 -DE/DX = 0.0 ! ! A30 A(10,9,19) 111.2089 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.9043 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.9315 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8076 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7647 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5896 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.5658 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8078 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.9054 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.9304 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.5893 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.5656 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.7651 -DE/DX = 0.0 ! ! A43 A(16,17,22) 122.9903 -DE/DX = 0.0 ! ! A44 A(9,19,21) 107.4022 -DE/DX = 0.0 ! ! A45 A(7,20,21) 107.4022 -DE/DX = 0.0 ! ! A46 A(19,21,20) 106.6728 -DE/DX = 0.0 ! ! A47 A(19,21,22) 108.7404 -DE/DX = 0.0 ! ! A48 A(19,21,23) 108.2058 -DE/DX = 0.0 ! ! A49 A(20,21,22) 108.7399 -DE/DX = 0.0 ! ! A50 A(20,21,23) 108.2059 -DE/DX = 0.0 ! ! A51 A(22,21,23) 115.8997 -DE/DX = 0.0 ! ! A52 A(17,22,21) 103.8286 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4631 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2662 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.2947 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.6005 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7974 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -154.6417 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.1688 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1664 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -75.28 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.2648 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.466 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 46.8451 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6101 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4089 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 163.2656 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.1896 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 52.0116 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6254 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5436 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.5666 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.2238 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.6943 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.5841 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.5646 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6465 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.2433 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.4604 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.6034 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2697 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7941 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.294 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 154.6421 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.2611 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 75.2831 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.4631 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.6136 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -46.8422 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.4116 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.1936 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -163.2622 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -52.0084 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.536 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.5745 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6184 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.6879 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5774 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.2297 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6568 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.2327 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.5744 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0017 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -103.5049 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 110.7803 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 103.505 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -145.713 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -110.7812 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 145.7157 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0008 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -112.0831 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 155.32 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 2.0712 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 112.0842 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -2.0725 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -155.3221 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0046 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 123.5449 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.2535 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.5343 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0059 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.2075 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.2642 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -116.1955 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0061 -DE/DX = 0.0 ! ! D77 D(2,16,17,22) 98.6472 -DE/DX = 0.0 ! ! D78 D(13,16,17,22) -26.5526 -DE/DX = 0.0 ! ! D79 D(18,16,17,22) -145.0927 -DE/DX = 0.0 ! ! D80 D(16,17,22,21) -69.2795 -DE/DX = 0.0 ! ! D81 D(9,19,21,20) 3.278 -DE/DX = 0.0 ! ! D82 D(9,19,21,22) -113.8356 -DE/DX = 0.0 ! ! D83 D(9,19,21,23) 119.499 -DE/DX = 0.0 ! ! D84 D(7,20,21,19) -3.2775 -DE/DX = 0.0 ! ! D85 D(7,20,21,22) 113.8365 -DE/DX = 0.0 ! ! D86 D(7,20,21,23) -119.4984 -DE/DX = 0.0 ! ! D87 D(19,21,22,17) 89.6364 -DE/DX = 0.0 ! ! D88 D(20,21,22,17) -26.1505 -DE/DX = 0.0 ! ! D89 D(23,21,22,17) -148.257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715106 0.941884 -0.014565 2 6 0 -2.655690 1.550509 0.809335 3 6 0 -2.616108 -1.157080 0.711493 4 6 0 -1.694555 -0.463378 -0.065336 5 1 0 -1.126774 1.521450 -0.718801 6 1 0 -1.090274 -0.973193 -0.808918 7 6 0 -4.365766 0.911293 -0.315802 8 1 0 -4.114234 1.657980 -1.044794 9 6 0 -4.345313 -0.488501 -0.366354 10 1 0 -4.072846 -1.173020 -1.147020 11 1 0 -2.759522 -2.229082 0.579474 12 1 0 -2.830550 2.624581 0.754834 13 6 0 -3.018796 -0.627059 2.063998 14 1 0 -4.005140 -1.042066 2.353617 15 1 0 -2.296613 -1.015629 2.812228 16 6 0 -3.041245 0.912736 2.119658 17 1 0 -4.038916 1.276853 2.437542 18 1 0 -2.329810 1.267143 2.894670 19 8 0 -5.409410 -0.997058 0.410754 20 8 0 -5.443409 1.331228 0.494847 21 6 0 -6.091674 0.137306 1.008346 22 1 0 -5.951339 0.100068 2.096266 23 1 0 -7.132680 0.134734 0.658602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396792 2.709645 0.000000 4 C 1.406329 2.396783 1.390664 0.000000 5 H 1.085348 2.161857 3.382067 2.165394 0.000000 6 H 2.165394 3.382061 2.161859 1.085348 2.496537 7 C 2.667898 2.144503 2.897379 3.014602 3.320507 8 H 2.707393 2.361503 3.640534 3.363680 3.008293 9 C 3.014589 2.897349 2.144506 2.667914 3.810920 10 H 3.363660 3.640503 2.361443 2.707379 4.015330 11 H 3.390974 3.787997 1.089580 2.160473 4.291604 12 H 2.160477 1.089577 3.787984 3.390967 2.508256 13 C 2.912321 2.539257 1.507432 2.512862 3.992469 14 H 3.845594 3.305642 2.153882 3.394851 4.929133 15 H 3.487228 3.274993 2.129594 2.991293 4.502606 16 C 2.512847 1.507432 2.539253 2.912296 3.477438 17 H 3.394867 2.153894 3.305700 3.845625 4.301499 18 H 2.991204 2.129581 3.274918 3.487104 3.816955 19 O 4.193837 3.772524 2.813998 3.783071 5.095070 20 O 3.783032 2.813959 3.772565 4.193844 4.488035 21 C 4.565965 3.720582 3.720634 4.565991 5.435910 22 H 4.807278 3.823777 3.823844 4.807308 5.763796 23 H 5.518583 4.697934 4.697979 5.518608 6.315942 6 7 8 9 10 6 H 0.000000 7 C 3.810945 0.000000 8 H 4.015350 1.073424 0.000000 9 C 3.320553 1.400855 2.262975 0.000000 10 H 3.008319 2.262981 2.833146 1.073426 0.000000 11 H 2.508242 3.639161 4.425238 2.537508 2.412648 12 H 4.291603 2.537421 2.412638 3.639072 4.425169 13 C 3.477450 3.137564 4.010732 2.772266 3.423410 14 H 4.301489 3.327380 4.341813 2.796497 3.503740 15 H 3.817034 4.216515 5.032747 3.818170 4.342283 16 C 3.992440 2.772332 3.423514 3.137565 4.010706 17 H 4.929168 2.796671 3.503939 3.327489 4.341902 18 H 4.502457 3.818230 4.342384 4.216494 5.032676 19 O 4.488107 2.293225 3.293224 1.412385 2.060103 20 O 5.095090 1.412378 2.060089 2.293228 3.293239 21 C 5.435959 2.308935 3.230805 2.308941 3.230823 22 H 5.763847 2.998366 3.958320 2.998371 3.958332 23 H 6.315995 3.034521 3.785876 3.034530 3.785905 11 12 13 14 15 11 H 0.000000 12 H 4.857349 0.000000 13 C 2.199434 3.510344 0.000000 14 H 2.471467 4.168941 1.108595 0.000000 15 H 2.583011 4.215340 1.110128 1.769205 0.000000 16 C 3.510350 2.199443 1.540965 2.192050 2.180074 17 H 4.169033 2.471442 2.192044 2.320683 2.903702 18 H 4.215255 2.583075 2.180074 2.903776 2.284502 19 O 2.927157 4.459280 2.930042 2.397648 3.931530 20 O 4.459396 2.927010 3.489394 3.340085 4.558544 21 C 4.109374 4.109226 3.337848 2.748508 4.357263 22 H 4.232409 4.232249 3.021516 2.271209 3.887725 23 H 4.971760 4.971612 4.413560 3.746925 5.417471 16 17 18 19 20 16 C 0.000000 17 H 1.108593 0.000000 18 H 1.110130 1.769209 0.000000 19 O 3.489394 3.340179 4.558550 0.000000 20 O 2.930109 2.397837 3.931635 2.330053 0.000000 21 C 3.337877 2.748633 4.357335 1.452371 1.452370 22 H 3.021526 2.271267 3.887799 2.082864 2.082856 23 H 4.413594 3.747058 5.417556 2.076547 2.076548 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023432 0.703232 -0.702518 2 6 0 1.094147 1.354820 0.101094 3 6 0 1.094204 -1.354824 0.100944 4 6 0 2.023470 -0.703097 -0.702587 5 1 0 2.618069 1.248388 -1.428599 6 1 0 2.618153 -1.248149 -1.428708 7 6 0 -0.628250 0.700468 -0.996203 8 1 0 -0.368026 1.416638 -1.752260 9 6 0 -0.628231 -0.700387 -0.996250 10 1 0 -0.367964 -1.416508 -1.752343 11 1 0 0.934889 -2.428683 0.008039 12 1 0 0.934714 2.428666 0.008277 13 6 0 0.703140 -0.770569 1.434385 14 1 0 -0.288275 -1.160433 1.741118 15 1 0 1.421771 -1.142403 2.194445 16 6 0 0.703169 0.770396 1.434487 17 1 0 -0.288200 1.160250 1.741375 18 1 0 1.421896 1.142099 2.194524 19 8 0 -1.697341 -1.165022 -0.198786 20 8 0 -1.697352 1.165031 -0.198699 21 6 0 -2.361368 -0.000019 0.359083 22 1 0 -2.218452 -0.000052 1.447304 23 1 0 -3.403307 -0.000013 0.012116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000336 1.0977955 1.0231746 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05036 0.35476 -0.01503 0.14091 0.38467 2 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 3 1PY -0.00886 -0.06371 -0.01132 -0.03195 -0.09501 4 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 5 2 C 1S 0.07568 0.34945 -0.04558 -0.01413 0.04382 6 1PX -0.01825 0.03887 0.01517 0.02024 0.12740 7 1PY -0.02592 -0.10882 -0.00249 0.00168 -0.03212 8 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 9 3 C 1S 0.07568 0.34944 0.04556 -0.01415 0.04367 10 1PX -0.01825 0.03886 -0.01517 0.02024 0.12739 11 1PY 0.02592 0.10882 -0.00250 -0.00166 0.03215 12 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13713 13 4 C 1S 0.05036 0.35476 0.01501 0.14090 0.38459 14 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01174 15 1PY 0.00885 0.06370 -0.01133 0.03196 0.09507 16 1PZ 0.01353 0.07422 0.00400 -0.03794 -0.02306 17 5 H 1S 0.01265 0.10626 -0.00634 0.06574 0.16454 18 6 H 1S 0.01265 0.10626 0.00633 0.06574 0.16450 19 7 C 1S 0.29181 0.07908 -0.15746 0.36396 -0.22060 20 1PX -0.13048 0.09778 0.11555 0.00271 0.01710 21 1PY -0.07006 -0.01764 -0.11104 -0.07827 0.04172 22 1PZ 0.10478 -0.00691 -0.08467 -0.04912 0.00418 23 8 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08340 24 9 C 1S 0.29181 0.07909 0.15746 0.36395 -0.22063 25 1PX -0.13048 0.09777 -0.11556 0.00271 0.01708 26 1PY 0.07006 0.01763 -0.11104 0.07828 -0.04170 27 1PZ 0.10478 -0.00691 0.08466 -0.04911 0.00417 28 10 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 29 11 H 1S 0.02719 0.11187 0.02570 0.00009 -0.00060 30 12 H 1S 0.02719 0.11187 -0.02571 0.00010 -0.00053 31 13 C 1S 0.08108 0.32369 0.02501 -0.30791 -0.28372 32 1PX -0.01142 0.03523 -0.00482 0.00651 0.03092 33 1PY 0.01308 0.04999 -0.01502 -0.05625 -0.05010 34 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 35 14 H 1S 0.04719 0.11257 0.02051 -0.14377 -0.13430 36 15 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12414 37 16 C 1S 0.08108 0.32369 -0.02501 -0.30790 -0.28364 38 1PX -0.01142 0.03522 0.00482 0.00652 0.03093 39 1PY -0.01308 -0.04998 -0.01502 0.05626 0.05015 40 1PZ -0.02366 -0.07933 0.01047 -0.03812 -0.04065 41 17 H 1S 0.04718 0.11257 -0.02051 -0.14377 -0.13427 42 18 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12410 43 19 O 1S 0.47130 -0.14688 0.62425 -0.04706 0.05202 44 1PX 0.05741 0.03528 0.05467 0.16516 -0.14871 45 1PY 0.21080 -0.05206 0.08858 -0.04777 0.05374 46 1PZ -0.03219 -0.00507 -0.03463 -0.15667 0.10293 47 20 O 1S 0.47132 -0.14691 -0.62424 -0.04708 0.05199 48 1PX 0.05742 0.03528 -0.05468 0.16516 -0.14869 49 1PY -0.21080 0.05206 0.08857 0.04779 -0.05374 50 1PZ -0.03221 -0.00507 0.03464 -0.15667 0.10292 51 21 C 1S 0.33187 -0.11907 0.00001 -0.34959 0.29620 52 1PX 0.15156 -0.02325 0.00000 0.02437 -0.03453 53 1PY 0.00001 -0.00001 -0.25060 0.00000 -0.00001 54 1PZ -0.11792 0.04121 -0.00001 -0.04428 0.00186 55 22 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 56 23 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14580 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23764 -0.07764 -0.00974 -0.29741 -0.19336 2 1PX 0.07875 -0.02542 0.00871 0.01660 -0.17510 3 1PY -0.16945 0.01739 -0.00562 -0.19922 0.22349 4 1PZ -0.06393 -0.01098 0.02738 0.01127 0.15042 5 2 C 1S -0.45394 -0.02355 0.05756 -0.06513 0.36561 6 1PX -0.03379 -0.04073 0.02487 -0.17616 -0.02623 7 1PY -0.01884 -0.00080 -0.00322 0.00862 0.13715 8 1PZ -0.00208 -0.01771 0.11102 0.23803 -0.01590 9 3 C 1S 0.45396 -0.02355 -0.05756 0.06511 0.36561 10 1PX 0.03383 -0.04073 -0.02487 0.17617 -0.02621 11 1PY -0.01883 0.00080 -0.00320 0.00867 -0.13715 12 1PZ 0.00203 -0.01771 -0.11101 -0.23802 -0.01593 13 4 C 1S 0.23778 -0.07765 0.00975 0.29741 -0.19334 14 1PX -0.07874 -0.02542 -0.00871 -0.01658 -0.17509 15 1PY -0.16943 -0.01739 -0.00561 -0.19922 -0.22352 16 1PZ 0.06390 -0.01098 -0.02738 -0.01129 0.15040 17 5 H 1S -0.10904 -0.03511 -0.01379 -0.19243 -0.13855 18 6 H 1S 0.10910 -0.03512 0.01379 0.19244 -0.13854 19 7 C 1S -0.08254 0.26144 -0.33696 0.09356 -0.04195 20 1PX -0.05057 0.11499 0.02722 -0.02451 0.06283 21 1PY -0.05901 -0.21537 -0.22901 0.06338 0.08144 22 1PZ -0.00119 -0.11225 0.03617 0.00896 0.03022 23 8 H 1S -0.07186 0.10569 -0.25181 0.05403 0.01553 24 9 C 1S 0.08248 0.26145 0.33697 -0.09355 -0.04195 25 1PX 0.05058 0.11498 -0.02722 0.02450 0.06283 26 1PY -0.05902 0.21538 -0.22900 0.06339 -0.08145 27 1PZ 0.00119 -0.11224 -0.03618 -0.00896 0.03021 28 10 H 1S 0.07184 0.10569 0.25181 -0.05402 0.01554 29 11 H 1S 0.21778 -0.00843 -0.01281 0.01915 0.25249 30 12 H 1S -0.21778 -0.00843 0.01280 -0.01916 0.25249 31 13 C 1S 0.23446 -0.02637 -0.17096 -0.31602 -0.15477 32 1PX 0.02802 -0.02641 -0.01190 0.02754 0.03889 33 1PY -0.13936 -0.00032 0.09396 0.17133 -0.15150 34 1PZ -0.07892 -0.00224 -0.00724 -0.03225 -0.19136 35 14 H 1S 0.10595 0.00700 -0.09157 -0.19323 -0.08798 36 15 H 1S 0.11097 -0.02196 -0.10082 -0.17610 -0.10278 37 16 C 1S -0.23456 -0.02637 0.17096 0.31603 -0.15475 38 1PX -0.02801 -0.02641 0.01191 -0.02753 0.03888 39 1PY -0.13935 0.00032 0.09396 0.17132 0.15154 40 1PZ 0.07888 -0.00224 0.00725 0.03228 -0.19134 41 17 H 1S -0.10600 0.00700 0.09157 0.19324 -0.08798 42 18 H 1S -0.11102 -0.02196 0.10082 0.17611 -0.10276 43 19 O 1S 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0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14045 33 1PY 0.00000 0.00000 0.99973 34 1PZ 0.00000 0.00000 0.00000 1.03230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 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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 41 42 43 44 45 41 17 H 1S 0.85746 42 18 H 1S 0.00000 0.86220 43 19 O 1S 0.00000 0.00000 1.85707 44 1PX 0.00000 0.00000 0.00000 1.48807 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39668 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 1PZ 1.68402 47 20 O 1S 0.00000 1.85706 48 1PX 0.00000 0.00000 1.48807 49 1PY 0.00000 0.00000 0.00000 1.39668 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68403 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 1.12623 52 1PX 0.00000 0.96800 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00715 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87622 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87185 Gross orbital populations: 1 1 1 C 1S 1.10312 2 1PX 1.02338 3 1PY 1.00411 4 1PZ 1.07076 5 2 C 1S 1.12205 6 1PX 0.94918 7 1PY 1.04517 8 1PZ 0.96439 9 3 C 1S 1.12205 10 1PX 0.94919 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.10313 14 1PX 1.02338 15 1PY 1.00410 16 1PZ 1.07076 17 5 H 1S 0.85787 18 6 H 1S 0.85787 19 7 C 1S 1.13192 20 1PX 0.90475 21 1PY 0.97695 22 1PZ 0.97948 23 8 H 1S 0.82325 24 9 C 1S 1.13192 25 1PX 0.90475 26 1PY 0.97693 27 1PZ 0.97949 28 10 H 1S 0.82325 29 11 H 1S 0.87018 30 12 H 1S 0.87018 31 13 C 1S 1.08578 32 1PX 1.14045 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.85745 36 15 H 1S 0.86221 37 16 C 1S 1.08578 38 1PX 1.14045 39 1PY 0.99973 40 1PZ 1.03230 41 17 H 1S 0.85746 42 18 H 1S 0.86220 43 19 O 1S 1.85707 44 1PX 1.48807 45 1PY 1.39668 46 1PZ 1.68402 47 20 O 1S 1.85706 48 1PX 1.48807 49 1PY 1.39668 50 1PZ 1.68403 51 21 C 1S 1.12623 52 1PX 0.96800 53 1PY 0.68993 54 1PZ 1.00715 55 22 H 1S 0.87622 56 23 H 1S 0.87185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 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 3.993098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823252 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823250 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 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 4.258254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857456 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862203 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 6.425837 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425837 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791315 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876216 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871849 Mulliken charges: 1 1 C -0.201378 2 C -0.080790 3 C -0.080804 4 C -0.201369 5 H 0.142135 6 H 0.142133 7 C 0.006902 8 H 0.176748 9 C 0.006908 10 H 0.176750 11 H 0.129820 12 H 0.129822 13 C -0.258254 14 H 0.142549 15 H 0.137795 16 C -0.258254 17 H 0.142544 18 H 0.137797 19 O -0.425837 20 O -0.425837 21 C 0.208685 22 H 0.123784 23 H 0.128151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059244 2 C 0.049032 3 C 0.049017 4 C -0.059236 7 C 0.183651 9 C 0.183657 13 C 0.022089 16 C 0.022087 19 O -0.425837 20 O -0.425837 21 C 0.460620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833644059370D+02 E-N=-6.904626587053D+02 KE=-3.754906201822D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024692 2 O -1.083890 -1.115495 3 O -1.061952 -0.869014 4 O -0.971860 -0.974432 5 O -0.947497 -0.964107 6 O -0.943819 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745585 9 O -0.783583 -0.807158 10 O -0.764682 -0.793702 11 O -0.657742 -0.622426 12 O -0.646369 -0.619381 13 O -0.624524 -0.617285 14 O -0.599625 -0.643696 15 O -0.572008 -0.472066 16 O -0.570925 -0.540385 17 O -0.558003 -0.580344 18 O -0.524325 -0.499592 19 O -0.503387 -0.527382 20 O -0.500864 -0.465158 21 O -0.492315 -0.516471 22 O -0.489802 -0.350443 23 O -0.474262 -0.404820 24 O -0.463244 -0.468008 25 O -0.433057 -0.424584 26 O -0.424105 -0.433303 27 O -0.422743 -0.444426 28 O -0.392720 -0.386263 29 O -0.308196 -0.376310 30 O -0.301897 -0.301091 31 V 0.011603 -0.282773 32 V 0.014578 -0.299757 33 V 0.058980 -0.187661 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229131 39 V 0.158996 -0.146468 40 V 0.166129 -0.166947 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184521 -0.186226 44 V 0.185228 -0.246041 45 V 0.194131 -0.229546 46 V 0.202625 -0.265676 47 V 0.207601 -0.260453 48 V 0.208744 -0.242833 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264173 53 V 0.234485 -0.249920 54 V 0.237109 -0.260400 55 V 0.239252 -0.215193 56 V 0.239903 -0.249480 Total kinetic energy from orbitals=-3.754906201822D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C9H12O2|CYY113|31-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.715106153,0 .9418835086,-0.0145645347|C,-2.655689516,1.5505085281,0.809335002|C,-2 .6161077445,-1.1570797724,0.7114933037|C,-1.6945545145,-0.4633783747,- 0.0653362268|H,-1.1267744467,1.5214496724,-0.7188010418|H,-1.090273738 8,-0.9731928861,-0.8089178448|C,-4.3657662805,0.9112928364,-0.31580218 53|H,-4.1142336364,1.6579795854,-1.0447938836|C,-4.3453131954,-0.48850 061,-0.3663543954|H,-4.072846137,-1.1730195146,-1.1470202905|H,-2.7595 223999,-2.2290815631,0.5794737855|H,-2.8305497512,2.6245809357,0.75483 37693|C,-3.018796496,-0.6270591734,2.0639983819|H,-4.0051397641,-1.042 0663172,2.3536165906|H,-2.2966127193,-1.0156290369,2.812228044|C,-3.04 12451182,0.9127364182,2.1196577423|H,-4.03891573,1.2768528274,2.437541 7065|H,-2.3298104385,1.2671432901,2.8946704039|O,-5.4094097838,-0.9970 583905,0.4107539997|O,-5.4434089281,1.3312279878,0.4948466578|C,-6.091 6736389,0.1373058463,1.0083457177|H,-5.9513387622,0.100068252,2.096265 898|H,-7.1326804571,0.1347344804,0.6586018101||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.005433|RMSD=2.174e-009|RMSF=2.304e-006|Dipole=-0.026 9367,-0.00373,0.0921931|PG=C01 [X(C9H12O2)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST 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 Tue Oct 31 23:04:49 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.715106153,0.9418835086,-0.0145645347 C,0,-2.655689516,1.5505085281,0.809335002 C,0,-2.6161077445,-1.1570797724,0.7114933037 C,0,-1.6945545145,-0.4633783747,-0.0653362268 H,0,-1.1267744467,1.5214496724,-0.7188010418 H,0,-1.0902737388,-0.9731928861,-0.8089178448 C,0,-4.3657662805,0.9112928364,-0.3158021853 H,0,-4.1142336364,1.6579795854,-1.0447938836 C,0,-4.3453131954,-0.48850061,-0.3663543954 H,0,-4.072846137,-1.1730195146,-1.1470202905 H,0,-2.7595223999,-2.2290815631,0.5794737855 H,0,-2.8305497512,2.6245809357,0.7548337693 C,0,-3.018796496,-0.6270591734,2.0639983819 H,0,-4.0051397641,-1.0420663172,2.3536165906 H,0,-2.2966127193,-1.0156290369,2.812228044 C,0,-3.0412451182,0.9127364182,2.1196577423 H,0,-4.03891573,1.2768528274,2.4375417065 H,0,-2.3298104385,1.2671432901,2.8946704039 O,0,-5.4094097838,-0.9970583905,0.4107539997 O,0,-5.4434089281,1.3312279878,0.4948466578 C,0,-6.0916736389,0.1373058463,1.0083457177 H,0,-5.9513387622,0.100068252,2.096265898 H,0,-7.1326804571,0.1347344804,0.6586018101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(17,22) 2.2713 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.943 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1544 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6272 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6861 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1862 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0254 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.238 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8029 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6277 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6851 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1871 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0306 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2346 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.802 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9433 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1482 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1542 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8286 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7664 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6312 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.848 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2084 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2052 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.768 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8249 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6329 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8485 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2046 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2089 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9043 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9315 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8076 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7647 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5896 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5658 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8078 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.9054 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.9304 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.5893 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.5656 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.7651 calculate D2E/DX2 analytically ! ! A43 A(16,17,22) 122.9903 calculate D2E/DX2 analytically ! ! A44 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A47 A(19,21,22) 108.7404 calculate D2E/DX2 analytically ! ! A48 A(19,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 108.7399 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 108.2059 calculate D2E/DX2 analytically ! ! A51 A(22,21,23) 115.8997 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 103.8286 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4631 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2662 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2947 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6005 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7974 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6417 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1688 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1664 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0013 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.28 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2648 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.466 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8451 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6101 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4089 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2656 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1896 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0116 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6254 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5436 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5666 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2238 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6943 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5841 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5646 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6465 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2433 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4604 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6034 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2697 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7941 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.294 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6421 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2611 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2831 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4631 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6136 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8422 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4116 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1936 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2622 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.0084 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.536 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5745 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6184 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6879 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5774 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2297 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6568 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2327 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5744 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5049 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7803 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.505 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0018 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.713 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7812 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.7157 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0008 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0831 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.32 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0712 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.0842 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0725 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3221 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0046 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 123.5449 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.2535 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -123.5343 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0059 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 116.2075 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.2642 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -116.1955 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0061 calculate D2E/DX2 analytically ! ! D77 D(2,16,17,22) 98.6472 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,22) -26.5526 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,22) -145.0927 calculate D2E/DX2 analytically ! ! D80 D(16,17,22,21) -69.2795 calculate D2E/DX2 analytically ! ! D81 D(9,19,21,20) 3.278 calculate D2E/DX2 analytically ! ! D82 D(9,19,21,22) -113.8356 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,23) 119.499 calculate D2E/DX2 analytically ! ! D84 D(7,20,21,19) -3.2775 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,22) 113.8365 calculate D2E/DX2 analytically ! ! D86 D(7,20,21,23) -119.4984 calculate D2E/DX2 analytically ! ! D87 D(19,21,22,17) 89.6364 calculate D2E/DX2 analytically ! ! D88 D(20,21,22,17) -26.1505 calculate D2E/DX2 analytically ! ! D89 D(23,21,22,17) -148.257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715106 0.941884 -0.014565 2 6 0 -2.655690 1.550509 0.809335 3 6 0 -2.616108 -1.157080 0.711493 4 6 0 -1.694555 -0.463378 -0.065336 5 1 0 -1.126774 1.521450 -0.718801 6 1 0 -1.090274 -0.973193 -0.808918 7 6 0 -4.365766 0.911293 -0.315802 8 1 0 -4.114234 1.657980 -1.044794 9 6 0 -4.345313 -0.488501 -0.366354 10 1 0 -4.072846 -1.173020 -1.147020 11 1 0 -2.759522 -2.229082 0.579474 12 1 0 -2.830550 2.624581 0.754834 13 6 0 -3.018796 -0.627059 2.063998 14 1 0 -4.005140 -1.042066 2.353617 15 1 0 -2.296613 -1.015629 2.812228 16 6 0 -3.041245 0.912736 2.119658 17 1 0 -4.038916 1.276853 2.437542 18 1 0 -2.329810 1.267143 2.894670 19 8 0 -5.409410 -0.997058 0.410754 20 8 0 -5.443409 1.331228 0.494847 21 6 0 -6.091674 0.137306 1.008346 22 1 0 -5.951339 0.100068 2.096266 23 1 0 -7.132680 0.134734 0.658602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396792 2.709645 0.000000 4 C 1.406329 2.396783 1.390664 0.000000 5 H 1.085348 2.161857 3.382067 2.165394 0.000000 6 H 2.165394 3.382061 2.161859 1.085348 2.496537 7 C 2.667898 2.144503 2.897379 3.014602 3.320507 8 H 2.707393 2.361503 3.640534 3.363680 3.008293 9 C 3.014589 2.897349 2.144506 2.667914 3.810920 10 H 3.363660 3.640503 2.361443 2.707379 4.015330 11 H 3.390974 3.787997 1.089580 2.160473 4.291604 12 H 2.160477 1.089577 3.787984 3.390967 2.508256 13 C 2.912321 2.539257 1.507432 2.512862 3.992469 14 H 3.845594 3.305642 2.153882 3.394851 4.929133 15 H 3.487228 3.274993 2.129594 2.991293 4.502606 16 C 2.512847 1.507432 2.539253 2.912296 3.477438 17 H 3.394867 2.153894 3.305700 3.845625 4.301499 18 H 2.991204 2.129581 3.274918 3.487104 3.816955 19 O 4.193837 3.772524 2.813998 3.783071 5.095070 20 O 3.783032 2.813959 3.772565 4.193844 4.488035 21 C 4.565965 3.720582 3.720634 4.565991 5.435910 22 H 4.807278 3.823777 3.823844 4.807308 5.763796 23 H 5.518583 4.697934 4.697979 5.518608 6.315942 6 7 8 9 10 6 H 0.000000 7 C 3.810945 0.000000 8 H 4.015350 1.073424 0.000000 9 C 3.320553 1.400855 2.262975 0.000000 10 H 3.008319 2.262981 2.833146 1.073426 0.000000 11 H 2.508242 3.639161 4.425238 2.537508 2.412648 12 H 4.291603 2.537421 2.412638 3.639072 4.425169 13 C 3.477450 3.137564 4.010732 2.772266 3.423410 14 H 4.301489 3.327380 4.341813 2.796497 3.503740 15 H 3.817034 4.216515 5.032747 3.818170 4.342283 16 C 3.992440 2.772332 3.423514 3.137565 4.010706 17 H 4.929168 2.796671 3.503939 3.327489 4.341902 18 H 4.502457 3.818230 4.342384 4.216494 5.032676 19 O 4.488107 2.293225 3.293224 1.412385 2.060103 20 O 5.095090 1.412378 2.060089 2.293228 3.293239 21 C 5.435959 2.308935 3.230805 2.308941 3.230823 22 H 5.763847 2.998366 3.958320 2.998371 3.958332 23 H 6.315995 3.034521 3.785876 3.034530 3.785905 11 12 13 14 15 11 H 0.000000 12 H 4.857349 0.000000 13 C 2.199434 3.510344 0.000000 14 H 2.471467 4.168941 1.108595 0.000000 15 H 2.583011 4.215340 1.110128 1.769205 0.000000 16 C 3.510350 2.199443 1.540965 2.192050 2.180074 17 H 4.169033 2.471442 2.192044 2.320683 2.903702 18 H 4.215255 2.583075 2.180074 2.903776 2.284502 19 O 2.927157 4.459280 2.930042 2.397648 3.931530 20 O 4.459396 2.927010 3.489394 3.340085 4.558544 21 C 4.109374 4.109226 3.337848 2.748508 4.357263 22 H 4.232409 4.232249 3.021516 2.271209 3.887725 23 H 4.971760 4.971612 4.413560 3.746925 5.417471 16 17 18 19 20 16 C 0.000000 17 H 1.108593 0.000000 18 H 1.110130 1.769209 0.000000 19 O 3.489394 3.340179 4.558550 0.000000 20 O 2.930109 2.397837 3.931635 2.330053 0.000000 21 C 3.337877 2.748633 4.357335 1.452371 1.452370 22 H 3.021526 2.271267 3.887799 2.082864 2.082856 23 H 4.413594 3.747058 5.417556 2.076547 2.076548 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023432 0.703232 -0.702518 2 6 0 1.094147 1.354820 0.101094 3 6 0 1.094204 -1.354824 0.100944 4 6 0 2.023470 -0.703097 -0.702587 5 1 0 2.618069 1.248388 -1.428599 6 1 0 2.618153 -1.248149 -1.428708 7 6 0 -0.628250 0.700468 -0.996203 8 1 0 -0.368026 1.416638 -1.752260 9 6 0 -0.628231 -0.700387 -0.996250 10 1 0 -0.367964 -1.416508 -1.752343 11 1 0 0.934889 -2.428683 0.008039 12 1 0 0.934714 2.428666 0.008277 13 6 0 0.703140 -0.770569 1.434385 14 1 0 -0.288275 -1.160433 1.741118 15 1 0 1.421771 -1.142403 2.194445 16 6 0 0.703169 0.770396 1.434487 17 1 0 -0.288200 1.160250 1.741375 18 1 0 1.421896 1.142099 2.194524 19 8 0 -1.697341 -1.165022 -0.198786 20 8 0 -1.697352 1.165031 -0.198699 21 6 0 -2.361368 -0.000019 0.359083 22 1 0 -2.218452 -0.000052 1.447304 23 1 0 -3.403307 -0.000013 0.012116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000336 1.0977955 1.0231746 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823732948255 1.328915568607 -1.327567051219 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 2.067638628065 2.560239698596 0.191040849054 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 2.067746087693 -2.560246594847 0.190756112144 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 3.823804556255 -1.328660981646 -1.327697871995 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 4.947432535565 2.359110996373 -2.699660447140 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 4.947592084165 -2.358659390384 -2.699866531990 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 -1.187220886480 1.323692501431 -1.882551564758 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 -0.695467912304 2.677058311427 -3.311291923283 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 -1.187184542690 -1.323540349304 -1.882640418683 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 -0.695352111109 -2.676812656764 -3.311448240882 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 1.766684137741 -4.589545095374 0.015191141140 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 1.766354360821 4.589513520169 0.015640550423 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 1.328741601533 -1.456163597394 2.710593908527 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 -0.544761042957 -2.192899947639 3.290235388756 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 2.686757313935 -2.158828108194 4.146900832452 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 1.328796574642 1.455837758697 2.710787938971 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 -0.544618232840 2.192555600607 3.290721196281 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 2.686994737368 2.158254574435 4.147049202205 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 -3.207509650405 -2.201571771643 -0.375651807953 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 -3.207531096418 2.201589456769 -0.375487474393 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 -4.462339218485 -0.000035171272 0.678568029603 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 -4.192266243693 -0.000098399404 2.735008363177 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 -6.431318144844 -0.000023883480 0.022895137762 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 383.3644059370 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\ts.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) = -0.543300741936E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05036 0.35476 -0.01503 0.14091 0.38467 2 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 3 1PY -0.00886 -0.06371 -0.01132 -0.03195 -0.09501 4 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 5 2 C 1S 0.07568 0.34945 -0.04558 -0.01413 0.04382 6 1PX -0.01825 0.03887 0.01517 0.02024 0.12740 7 1PY -0.02592 -0.10882 -0.00249 0.00168 -0.03212 8 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 9 3 C 1S 0.07568 0.34944 0.04556 -0.01415 0.04367 10 1PX -0.01825 0.03886 -0.01517 0.02024 0.12739 11 1PY 0.02592 0.10882 -0.00250 -0.00166 0.03215 12 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13713 13 4 C 1S 0.05036 0.35476 0.01501 0.14090 0.38459 14 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01174 15 1PY 0.00885 0.06370 -0.01133 0.03196 0.09507 16 1PZ 0.01353 0.07422 0.00400 -0.03794 -0.02306 17 5 H 1S 0.01265 0.10626 -0.00634 0.06574 0.16454 18 6 H 1S 0.01265 0.10626 0.00633 0.06574 0.16450 19 7 C 1S 0.29181 0.07908 -0.15746 0.36396 -0.22060 20 1PX -0.13048 0.09778 0.11555 0.00271 0.01710 21 1PY -0.07006 -0.01764 -0.11104 -0.07827 0.04172 22 1PZ 0.10478 -0.00691 -0.08467 -0.04912 0.00418 23 8 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08340 24 9 C 1S 0.29181 0.07909 0.15746 0.36395 -0.22063 25 1PX -0.13048 0.09777 -0.11556 0.00271 0.01708 26 1PY 0.07006 0.01763 -0.11104 0.07828 -0.04170 27 1PZ 0.10478 -0.00691 0.08466 -0.04911 0.00417 28 10 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 29 11 H 1S 0.02719 0.11187 0.02570 0.00009 -0.00060 30 12 H 1S 0.02719 0.11187 -0.02571 0.00010 -0.00053 31 13 C 1S 0.08108 0.32369 0.02501 -0.30791 -0.28372 32 1PX -0.01142 0.03523 -0.00482 0.00651 0.03092 33 1PY 0.01308 0.04999 -0.01502 -0.05625 -0.05010 34 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 35 14 H 1S 0.04719 0.11257 0.02051 -0.14377 -0.13430 36 15 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12414 37 16 C 1S 0.08108 0.32369 -0.02501 -0.30790 -0.28364 38 1PX -0.01142 0.03522 0.00482 0.00652 0.03093 39 1PY -0.01308 -0.04998 -0.01502 0.05626 0.05015 40 1PZ -0.02366 -0.07933 0.01047 -0.03812 -0.04065 41 17 H 1S 0.04718 0.11257 -0.02051 -0.14377 -0.13427 42 18 H 1S 0.02515 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0.82325 24 9 C 1S 1.13192 25 1PX 0.90475 26 1PY 0.97693 27 1PZ 0.97949 28 10 H 1S 0.82325 29 11 H 1S 0.87018 30 12 H 1S 0.87018 31 13 C 1S 1.08578 32 1PX 1.14045 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.85745 36 15 H 1S 0.86221 37 16 C 1S 1.08578 38 1PX 1.14045 39 1PY 0.99973 40 1PZ 1.03230 41 17 H 1S 0.85746 42 18 H 1S 0.86220 43 19 O 1S 1.85707 44 1PX 1.48807 45 1PY 1.39668 46 1PZ 1.68402 47 20 O 1S 1.85706 48 1PX 1.48807 49 1PY 1.39668 50 1PZ 1.68403 51 21 C 1S 1.12623 52 1PX 0.96800 53 1PY 0.68993 54 1PZ 1.00715 55 22 H 1S 0.87622 56 23 H 1S 0.87185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857867 7 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857456 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862203 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 6.425837 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425837 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791315 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876216 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871849 Mulliken charges: 1 1 C -0.201378 2 C -0.080790 3 C -0.080804 4 C -0.201369 5 H 0.142135 6 H 0.142133 7 C 0.006902 8 H 0.176748 9 C 0.006908 10 H 0.176750 11 H 0.129820 12 H 0.129822 13 C -0.258254 14 H 0.142549 15 H 0.137795 16 C -0.258254 17 H 0.142544 18 H 0.137797 19 O -0.425837 20 O -0.425837 21 C 0.208685 22 H 0.123784 23 H 0.128151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059244 2 C 0.049032 3 C 0.049017 4 C -0.059236 7 C 0.183651 9 C 0.183657 13 C 0.022089 16 C 0.022087 19 O -0.425837 20 O -0.425837 21 C 0.460620 APT charges: 1 1 C -0.239802 2 C -0.040513 3 C -0.040534 4 C -0.239779 5 H 0.168967 6 H 0.168965 7 C 0.173819 8 H 0.142960 9 C 0.173825 10 H 0.142961 11 H 0.120361 12 H 0.120361 13 C -0.258919 14 H 0.127617 15 H 0.131502 16 C -0.258918 17 H 0.127611 18 H 0.131502 19 O -0.611924 20 O -0.611913 21 C 0.403182 22 H 0.065657 23 H 0.102914 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070835 2 C 0.079848 3 C 0.079827 4 C -0.070814 7 C 0.316779 9 C 0.316786 13 C 0.000200 16 C 0.000195 19 O -0.611924 20 O -0.611913 21 C 0.571752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833644059370D+02 E-N=-6.904626587061D+02 KE=-3.754906201772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024692 2 O -1.083890 -1.115495 3 O -1.061952 -0.869014 4 O -0.971860 -0.974432 5 O -0.947497 -0.964107 6 O -0.943819 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745585 9 O -0.783583 -0.807158 10 O -0.764682 -0.793702 11 O -0.657742 -0.622426 12 O -0.646369 -0.619381 13 O -0.624524 -0.617285 14 O -0.599625 -0.643696 15 O -0.572008 -0.472066 16 O -0.570925 -0.540385 17 O -0.558003 -0.580344 18 O -0.524325 -0.499592 19 O -0.503387 -0.527382 20 O -0.500864 -0.465158 21 O -0.492315 -0.516471 22 O -0.489802 -0.350443 23 O -0.474262 -0.404820 24 O -0.463244 -0.468008 25 O -0.433057 -0.424584 26 O -0.424105 -0.433303 27 O -0.422743 -0.444426 28 O -0.392720 -0.386263 29 O -0.308196 -0.376310 30 O -0.301897 -0.301091 31 V 0.011603 -0.282773 32 V 0.014578 -0.299757 33 V 0.058980 -0.187661 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133739 37 V 0.150529 -0.219136 38 V 0.153201 -0.229131 39 V 0.158996 -0.146468 40 V 0.166129 -0.166947 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184521 -0.186226 44 V 0.185228 -0.246041 45 V 0.194131 -0.229546 46 V 0.202625 -0.265676 47 V 0.207601 -0.260453 48 V 0.208744 -0.242833 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264173 53 V 0.234485 -0.249920 54 V 0.237109 -0.260400 55 V 0.239252 -0.215193 56 V 0.239903 -0.249480 Total kinetic energy from orbitals=-3.754906201772D+01 Exact polarizability: 101.002 0.000 86.916 -7.305 0.001 62.029 Approx polarizability: 81.513 0.000 83.842 -10.168 0.001 46.267 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 --- -959.3321 -2.8572 -2.0846 -0.6081 -0.0082 1.0339 Low frequencies --- 3.2990 90.7429 111.8184 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9815227 7.8726661 13.0174060 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 -- -959.3321 90.7428 111.8184 Red. masses -- 6.6449 4.4317 5.2241 Frc consts -- 3.6031 0.0215 0.0385 IR Inten -- 15.8029 0.2239 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 7 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 8 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 9 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 10 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 11 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 12 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 13 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 14 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 15 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 16 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 17 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 18 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 19 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 20 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 23 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 166.4830 207.8444 214.4986 Red. masses -- 2.4616 4.3839 1.9823 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9381 9.8858 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 2 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 4 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 5 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 6 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 7 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 0.08 0.01 8 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 9 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 0.08 -0.01 10 1 -0.01 0.00 -0.07 0.09 0.01 0.05 0.04 0.11 -0.03 11 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 13 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 -0.01 0.05 14 1 -0.07 -0.02 -0.02 0.24 0.01 0.27 0.30 -0.17 0.30 15 1 -0.08 0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 16 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 17 1 -0.07 0.02 -0.02 0.25 -0.01 0.27 -0.30 -0.17 -0.29 18 1 -0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 19 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 20 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 21 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 23 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 226.8010 258.4392 357.8196 Red. masses -- 4.7540 4.7863 2.7923 Frc consts -- 0.1441 0.1883 0.2106 IR Inten -- 0.4109 0.8418 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 7 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 8 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 9 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 10 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 13 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 14 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 16 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 17 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 18 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 19 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 20 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5303 517.8586 558.1811 Red. masses -- 2.6286 4.4172 4.9168 Frc consts -- 0.3172 0.6979 0.9026 IR Inten -- 1.7744 0.6697 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.15 2 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 4 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 5 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 6 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 7 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 8 1 0.04 -0.03 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 9 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 10 1 -0.04 -0.03 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 11 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 12 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 13 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 14 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 15 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 16 6 0.00 0.05 0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 17 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 18 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 19 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 20 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 571.8362 696.3197 770.5285 Red. masses -- 5.9360 6.8904 5.6682 Frc consts -- 1.1436 1.9684 1.9828 IR Inten -- 1.9418 0.6824 4.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 2 6 -0.03 0.35 -0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 -0.02 0.01 0.04 0.07 0.02 4 6 -0.15 -0.02 0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 6 1 0.00 0.19 0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 7 6 0.07 0.00 0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 8 1 0.11 -0.03 0.08 -0.17 0.31 0.08 0.15 0.27 -0.15 9 6 0.07 0.00 0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 10 1 0.11 0.03 0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 11 1 0.02 -0.33 -0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 12 1 0.02 0.33 -0.04 0.05 0.03 0.04 0.31 0.13 0.18 13 6 0.05 -0.04 -0.19 0.02 0.00 0.01 0.01 -0.02 0.03 14 1 0.09 0.05 0.02 -0.02 0.05 -0.04 -0.02 -0.04 -0.07 15 1 0.16 0.12 -0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 16 6 0.05 0.04 -0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 17 1 0.09 -0.05 0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 18 1 0.16 -0.12 -0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 19 8 0.01 0.00 -0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 20 8 0.01 0.01 -0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 22 1 0.02 0.00 -0.01 -0.36 0.00 0.21 0.00 0.09 0.00 23 1 0.02 0.00 -0.01 -0.24 0.00 0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0532 792.4454 829.4487 Red. masses -- 1.2638 1.1543 2.3440 Frc consts -- 0.4438 0.4271 0.9501 IR Inten -- 8.7560 63.8803 11.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 7 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 8 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 9 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 10 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 13 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 14 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 1 0.30 0.25 -0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 16 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 17 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 18 1 0.30 -0.25 -0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9047 860.6446 933.3029 Red. masses -- 1.3225 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4851 19.4826 3.0767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.05 0.01 -0.03 0.01 -0.04 0.12 2 6 0.01 0.07 0.01 -0.03 -0.03 -0.01 0.01 0.08 0.01 3 6 -0.01 0.07 -0.01 -0.03 0.03 -0.02 -0.01 0.08 -0.01 4 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 0.01 -0.04 0.05 0.28 0.06 0.28 -0.31 -0.08 -0.18 6 1 -0.02 -0.04 -0.05 0.28 -0.06 0.28 0.31 -0.08 0.18 7 6 0.06 -0.01 0.02 0.00 -0.02 0.01 0.02 0.02 0.01 8 1 -0.42 -0.28 -0.41 0.36 0.16 0.32 0.05 -0.01 -0.01 9 6 -0.06 -0.01 -0.02 0.00 0.02 0.01 -0.02 0.02 -0.01 10 1 0.42 -0.27 0.41 0.36 -0.16 0.32 -0.05 -0.01 0.01 11 1 -0.20 0.10 -0.09 -0.16 0.04 -0.03 0.43 -0.02 0.30 12 1 0.20 0.10 0.09 -0.16 -0.04 -0.03 -0.43 -0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 0.01 0.00 -0.06 -0.03 0.04 14 1 0.00 -0.04 0.01 -0.05 0.12 -0.09 0.01 -0.06 0.20 15 1 0.00 -0.06 -0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 16 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.04 17 1 0.00 -0.04 0.00 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 18 1 0.00 -0.06 0.01 -0.08 0.13 0.02 -0.07 -0.04 0.07 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8589 957.8806 978.2279 Red. masses -- 1.4045 1.4636 2.1226 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4328 45.9772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 0.01 0.00 0.01 5 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 0.03 0.02 0.04 6 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 -0.03 0.02 -0.04 7 6 -0.01 0.01 -0.02 0.00 0.01 0.01 0.03 -0.01 -0.03 8 1 0.13 0.18 0.19 0.02 0.03 0.03 0.43 -0.29 -0.14 9 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 10 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 -0.43 -0.29 0.14 11 1 0.41 -0.05 0.32 0.26 -0.02 0.14 -0.05 0.00 -0.05 12 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 0.05 0.00 0.05 13 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 0.00 0.01 14 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 0.02 0.00 15 1 -0.01 -0.08 -0.08 0.13 -0.03 -0.18 -0.03 0.02 0.03 16 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 -0.01 17 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 0.02 0.00 18 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 0.03 0.02 -0.03 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.13 -0.01 20 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.13 0.01 21 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.56 0.00 25 26 27 A A A Frequencies -- 986.9218 1001.0032 1008.2507 Red. masses -- 1.4889 2.3661 1.6367 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2128 10.6453 2.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 2 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 6 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 7 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 8 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 9 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 10 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.02 0.02 11 1 0.00 0.00 0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 13 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 14 1 0.00 0.01 0.00 0.03 0.13 -0.09 0.01 -0.13 -0.43 15 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 16 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 17 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 18 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 19 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 22 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 23 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7596 1045.1210 1052.9762 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3714 41.2182 14.0635 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 -0.06 0.00 0.00 2 6 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.08 -0.08 0.11 3 6 0.00 -0.01 -0.01 -0.02 0.00 -0.03 -0.08 -0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 0.02 0.01 -0.02 -0.02 -0.03 -0.08 0.30 0.21 6 1 0.00 0.02 -0.01 -0.02 0.02 -0.03 0.08 0.30 -0.21 7 6 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.05 0.02 -0.01 8 1 0.07 -0.06 -0.05 0.41 -0.40 -0.22 -0.05 -0.01 -0.06 9 6 -0.01 0.00 0.02 0.00 0.03 -0.01 -0.05 0.02 0.01 10 1 -0.07 -0.06 0.05 0.41 0.40 -0.22 0.05 -0.01 0.06 11 1 0.01 -0.01 -0.01 0.16 -0.03 0.01 0.23 -0.12 0.05 12 1 -0.01 -0.01 0.01 0.16 0.03 0.01 -0.23 -0.12 -0.05 13 6 0.00 0.00 0.01 0.00 -0.02 0.02 0.04 0.01 0.13 14 1 -0.01 0.02 0.00 -0.02 0.03 0.03 -0.08 0.26 0.04 15 1 -0.01 0.00 0.02 0.01 -0.14 -0.06 -0.18 0.13 0.32 16 6 0.00 0.00 -0.01 0.00 0.02 0.02 -0.04 0.01 -0.13 17 1 0.01 0.02 0.00 -0.02 -0.03 0.03 0.08 0.26 -0.04 18 1 0.01 0.00 -0.02 0.01 0.14 -0.06 0.18 0.13 -0.32 19 8 0.02 0.02 0.02 0.06 -0.05 -0.04 0.02 -0.02 -0.02 20 8 -0.02 0.02 -0.02 0.06 0.05 -0.04 -0.02 -0.02 0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 0.14 0.00 0.04 0.00 22 1 0.00 -0.77 0.00 -0.16 0.00 0.11 0.00 0.05 0.00 23 1 0.00 0.62 0.00 -0.14 0.00 0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6734 1086.3493 1108.8390 Red. masses -- 4.2524 3.3632 1.4943 Frc consts -- 2.8613 2.3385 1.0825 IR Inten -- 1.8311 30.9541 2.3784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 2 6 0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 3 6 -0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 4 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 5 1 -0.03 0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 6 1 0.03 0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 7 6 -0.16 0.03 0.21 -0.15 -0.04 0.15 0.03 0.00 -0.01 8 1 -0.48 -0.09 -0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 9 6 0.16 0.03 -0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 10 1 0.48 -0.09 0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 11 1 0.04 -0.04 0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 12 1 -0.04 -0.04 -0.04 0.16 0.00 -0.02 -0.22 0.05 0.27 13 6 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 14 1 -0.02 0.06 -0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 15 1 -0.04 0.03 0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 16 6 -0.02 0.00 -0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 17 1 0.02 0.06 0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 18 1 0.04 0.03 -0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 19 8 -0.14 0.05 0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 20 8 0.14 0.05 -0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 21 6 0.00 -0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 23 1 0.00 0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1142.5804 1143.5659 1168.6141 Red. masses -- 1.1135 1.4774 2.0580 Frc consts -- 0.8564 1.1384 1.6559 IR Inten -- 1.0343 15.3054 118.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.02 -0.01 0.01 2 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 0.01 -0.01 -0.02 3 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.02 0.01 0.01 5 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 0.13 -0.30 -0.08 6 1 0.01 0.02 -0.01 0.06 0.11 -0.12 0.13 0.30 -0.08 7 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 8 1 0.00 0.02 0.02 0.16 -0.06 0.02 -0.44 0.33 0.20 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 10 1 0.00 0.02 -0.02 0.16 0.06 0.02 -0.44 -0.33 0.20 11 1 -0.05 0.00 0.09 -0.13 -0.07 0.36 -0.03 0.02 0.02 12 1 0.05 0.00 -0.09 -0.13 0.07 0.36 -0.03 -0.02 0.02 13 6 0.06 0.00 0.01 0.01 0.04 0.05 -0.01 0.03 0.01 14 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 0.01 -0.02 -0.02 15 1 0.01 -0.50 -0.20 -0.11 0.33 0.29 0.01 -0.04 -0.03 16 6 -0.07 0.00 -0.01 0.01 -0.04 0.05 -0.01 -0.03 0.01 17 1 0.07 0.41 -0.13 0.05 0.22 -0.13 0.01 0.02 -0.02 18 1 -0.01 -0.50 0.19 -0.11 -0.33 0.29 0.01 0.04 -0.03 19 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.11 -0.04 -0.09 20 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.11 0.04 -0.09 21 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 0.00 0.09 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.04 0.00 0.03 23 1 0.00 -0.01 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.05 37 38 39 A A A Frequencies -- 1173.5845 1189.6933 1192.1819 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0721 0.8593 1.1068 IR Inten -- 54.9362 0.2396 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.05 -0.06 -0.04 8 1 -0.10 0.10 0.08 -0.01 -0.01 -0.01 -0.38 0.39 0.22 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.06 0.04 10 1 -0.10 -0.10 0.08 0.01 -0.01 0.01 0.38 0.39 -0.22 11 1 0.00 -0.04 0.04 0.30 0.01 -0.49 0.01 0.00 -0.02 12 1 0.00 0.04 0.04 -0.30 0.01 0.49 -0.01 0.00 0.02 13 6 0.01 -0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.02 -0.04 0.18 0.06 0.01 -0.01 0.00 15 1 -0.03 0.06 0.07 0.00 0.05 0.03 -0.02 0.01 0.01 16 6 0.01 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.04 0.18 -0.06 -0.01 -0.01 0.00 18 1 -0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 0.01 -0.01 19 8 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.05 0.03 20 8 0.04 0.01 -0.03 0.00 0.00 0.00 0.03 0.05 -0.03 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.38 0.00 23 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3552 1271.8239 1282.0643 Red. masses -- 1.0819 1.1163 1.3955 Frc consts -- 0.9200 1.0638 1.3514 IR Inten -- 8.0424 15.4829 2.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 6 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 12 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 13 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 14 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 15 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.08 16 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 17 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 18 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 22 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7732 1287.6823 1301.6404 Red. masses -- 1.5386 1.1844 1.5577 Frc consts -- 1.4964 1.1571 1.5549 IR Inten -- 5.0923 36.5271 5.4422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 5 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 6 1 -0.07 -0.14 0.05 0.03 0.07 -0.02 0.06 0.13 -0.05 7 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 8 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 9 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 10 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 11 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 12 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 13 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 14 1 0.00 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 15 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 16 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 17 1 0.00 0.09 -0.16 0.19 0.18 0.34 0.02 -0.02 0.09 18 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 19 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 20 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 22 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 23 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1305.0287 1346.7350 1384.7898 Red. masses -- 1.3363 1.8657 4.6632 Frc consts -- 1.3409 1.9936 5.2686 IR Inten -- 0.2857 20.1907 28.2870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 4 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 5 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 6 1 -0.20 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 7 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 8 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 10 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 11 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 12 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 13 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 14 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 15 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 16 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 17 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 18 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 23 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1443.8243 1549.3825 1598.3297 Red. masses -- 3.5459 8.6812 7.9384 Frc consts -- 4.3552 12.2785 11.9485 IR Inten -- 2.2807 20.7777 6.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 2 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 6 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 8 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 10 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 11 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 12 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 13 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 14 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 16 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 17 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 18 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 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 0.01 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0619 2657.0486 2673.2245 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9096 76.3092 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 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 0.43 0.18 -0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 15 1 0.31 -0.18 0.36 0.01 0.00 0.01 0.30 -0.18 0.36 16 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.43 0.18 0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 18 1 -0.31 -0.17 -0.36 0.01 0.00 0.01 0.30 0.18 0.36 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 -0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1557 2732.6517 2733.9117 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3674 9.0422 43.2447 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 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 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 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 12 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 14 1 0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 15 1 0.02 -0.01 0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 16 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 17 1 0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 18 1 0.02 0.01 0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 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 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3238 2741.4498 2747.5150 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1984 38.6711 176.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 0.07 0.07 -0.08 -0.04 -0.03 0.04 6 1 0.08 -0.07 -0.09 0.07 -0.06 -0.08 0.04 -0.03 -0.04 7 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 8 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.44 -0.46 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 10 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 -0.17 0.44 0.46 11 1 0.10 0.62 0.05 0.10 0.65 0.06 0.04 0.23 0.02 12 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 -0.04 0.23 -0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.03 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 15 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 18 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 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 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6217 2759.1069 2770.1337 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5657 75.1657 144.5068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 7 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.17 -0.44 0.47 0.00 -0.01 0.01 -0.04 -0.09 0.10 9 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 11 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 12 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 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 -- 949.847021643.968561763.86437 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00001 Z 0.01798 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90003 1.09780 1.02317 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13449 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.88 239.53 299.04 308.62 (Kelvin) 326.32 371.84 514.82 651.09 745.08 803.10 822.74 1001.85 1108.62 1110.81 1140.15 1193.39 1235.77 1238.27 1342.81 1360.88 1378.17 1407.45 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.58 1563.01 1595.37 1643.92 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.40 2077.34 2229.21 2299.64 3814.28 3822.90 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407376D-66 -66.390005 -152.868635 Total V=0 0.638335D+16 15.805049 36.392470 Vib (Bot) 0.930172D-80 -80.031437 -184.279193 Vib (Bot) 1 0.226551D+01 0.355165 0.817798 Vib (Bot) 2 0.183093D+01 0.262672 0.604826 Vib (Bot) 3 0.121187D+01 0.083454 0.192161 Vib (Bot) 4 0.956422D+00 -0.019350 -0.044556 Vib (Bot) 5 0.924271D+00 -0.034201 -0.078750 Vib (Bot) 6 0.869628D+00 -0.060667 -0.139690 Vib (Bot) 7 0.752132D+00 -0.123706 -0.284843 Vib (Bot) 8 0.512985D+00 -0.289895 -0.667508 Vib (Bot) 9 0.378173D+00 -0.422310 -0.972404 Vib (Bot) 10 0.312306D+00 -0.505419 -1.163770 Vib (Bot) 11 0.278938D+00 -0.554493 -1.276767 Vib (Bot) 12 0.268654D+00 -0.570806 -1.314330 Vib (V=0) 0.145753D+03 2.163617 4.981912 Vib (V=0) 1 0.282002D+01 0.450253 1.036746 Vib (V=0) 2 0.239798D+01 0.379845 0.874625 Vib (V=0) 3 0.181096D+01 0.257909 0.593858 Vib (V=0) 4 0.157923D+01 0.198446 0.456939 Vib (V=0) 5 0.155085D+01 0.190569 0.438800 Vib (V=0) 6 0.150312D+01 0.176994 0.407544 Vib (V=0) 7 0.140316D+01 0.147108 0.338729 Vib (V=0) 8 0.121635D+01 0.085058 0.195853 Vib (V=0) 9 0.112691D+01 0.051889 0.119478 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594090D+06 5.773853 13.294787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000594 0.000004551 0.000000899 2 6 0.000002867 0.000000527 0.000000845 3 6 0.000010240 0.000001402 0.000002043 4 6 -0.000003452 -0.000007179 0.000003736 5 1 -0.000000305 -0.000000086 -0.000000300 6 1 -0.000000592 0.000000009 -0.000000483 7 6 -0.000002570 -0.000005464 -0.000002568 8 1 0.000001777 0.000000695 0.000000065 9 6 -0.000006940 0.000002230 -0.000004439 10 1 -0.000001107 0.000000357 0.000000407 11 1 -0.000001978 0.000001229 -0.000001510 12 1 0.000000915 0.000000916 0.000000721 13 6 -0.000000201 0.000000024 0.000000001 14 1 0.000000153 -0.000000240 0.000000419 15 1 0.000000457 0.000000103 -0.000000191 16 6 -0.000000708 0.000000229 0.000000244 17 1 -0.000000076 0.000000480 -0.000000946 18 1 -0.000000340 -0.000000083 0.000000259 19 8 0.000003163 0.000000164 -0.000000711 20 8 -0.000000570 0.000000739 0.000000717 21 6 -0.000000162 -0.000000129 0.000000429 22 1 0.000000112 -0.000000406 0.000000310 23 1 -0.000000090 -0.000000070 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010240 RMS 0.000002304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005695 RMS 0.000000890 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 --- -0.10122 0.00102 0.00179 0.00257 0.00346 Eigenvalues --- 0.01001 0.01077 0.01253 0.01427 0.01691 Eigenvalues --- 0.01849 0.01895 0.02260 0.02343 0.02485 Eigenvalues --- 0.02741 0.03027 0.03064 0.03191 0.03471 Eigenvalues --- 0.03750 0.04187 0.04596 0.04685 0.04756 Eigenvalues --- 0.05014 0.05455 0.05790 0.05936 0.06488 Eigenvalues --- 0.06601 0.06867 0.07591 0.07914 0.10242 Eigenvalues --- 0.10333 0.10338 0.11018 0.13748 0.16492 Eigenvalues --- 0.22287 0.23086 0.23187 0.23639 0.24680 Eigenvalues --- 0.25139 0.25411 0.26190 0.26306 0.26489 Eigenvalues --- 0.26653 0.26936 0.27620 0.29478 0.31024 Eigenvalues --- 0.31977 0.32870 0.33934 0.35034 0.41005 Eigenvalues --- 0.48362 0.49398 0.58242 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.59171 -0.57427 0.16498 -0.16187 0.14699 R1 D60 D58 D63 D67 1 0.14548 -0.14078 0.13933 -0.11437 0.11379 Angle between quadratic step and forces= 83.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R2 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05252 0.00000 0.00000 -0.00003 -0.00003 4.05249 R5 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R6 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R7 2.62797 -0.00001 0.00000 0.00000 0.00000 2.62797 R8 4.05253 0.00001 0.00000 -0.00004 -0.00004 4.05249 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R11 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R12 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R13 2.64723 0.00000 0.00000 0.00001 0.00001 2.64724 R14 2.66901 0.00000 0.00000 0.00001 0.00001 2.66901 R15 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R16 2.66902 0.00000 0.00000 -0.00001 -0.00001 2.66901 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 4.29207 0.00000 0.00000 -0.00014 -0.00014 4.29193 R23 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R24 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R25 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66901 0.00000 0.00000 0.00001 0.00001 1.66902 A5 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A6 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A7 1.71087 0.00000 0.00000 0.00004 0.00004 1.71090 A8 1.69712 0.00000 0.00000 -0.00001 -0.00001 1.69711 A9 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A10 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A11 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A12 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A13 1.71096 0.00000 0.00000 -0.00005 -0.00005 1.71090 A14 1.69706 0.00000 0.00000 0.00004 0.00004 1.69711 A15 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A16 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A17 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A18 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A19 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A20 1.88088 0.00000 0.00000 0.00001 0.00001 1.88089 A21 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A22 2.30118 0.00000 0.00000 -0.00001 -0.00001 2.30118 A23 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A24 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90598 A25 1.88091 0.00000 0.00000 -0.00001 -0.00001 1.88089 A26 1.53283 0.00000 0.00000 0.00006 0.00006 1.53290 A27 1.79128 0.00000 0.00000 -0.00003 -0.00003 1.79125 A28 2.30119 0.00000 0.00000 -0.00001 -0.00001 2.30118 A29 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A30 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A31 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A32 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A33 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A34 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A35 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A36 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A37 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A38 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A39 1.88374 0.00000 0.00000 0.00001 0.00001 1.88375 A40 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A41 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A42 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A43 2.14659 0.00000 0.00000 0.00001 0.00001 2.14660 A44 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A47 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A48 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A52 1.81215 0.00000 0.00000 -0.00002 -0.00002 1.81213 D1 -1.16000 0.00000 0.00000 0.00002 0.00002 -1.15998 D2 -2.95425 0.00000 0.00000 -0.00002 -0.00002 -2.95427 D3 0.61601 0.00000 0.00000 0.00001 0.00001 0.61602 D4 1.80817 0.00000 0.00000 0.00001 0.00001 1.80818 D5 0.01392 0.00000 0.00000 -0.00003 -0.00003 0.01389 D6 -2.69901 0.00000 0.00000 0.00000 0.00000 -2.69900 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97001 0.00000 0.00000 -0.00003 -0.00003 2.96997 D9 -2.96996 0.00000 0.00000 -0.00001 -0.00001 -2.96997 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.31388 0.00000 0.00000 -0.00003 -0.00003 -1.31391 D12 1.01691 0.00000 0.00000 -0.00003 -0.00003 1.01688 D13 3.02755 0.00000 0.00000 -0.00003 -0.00003 3.02752 D14 0.81760 0.00000 0.00000 -0.00003 -0.00003 0.81757 D15 -3.13479 0.00000 0.00000 -0.00003 -0.00003 -3.13482 D16 -1.12415 0.00000 0.00000 -0.00003 -0.00003 -1.12418 D17 2.84952 0.00000 0.00000 -0.00003 -0.00003 2.84949 D18 -1.10287 0.00000 0.00000 -0.00003 -0.00003 -1.10290 D19 0.90777 0.00000 0.00000 -0.00003 -0.00003 0.90774 D20 -0.58687 0.00000 0.00000 0.00004 0.00004 -0.58683 D21 -2.74965 0.00000 0.00000 0.00005 0.00005 -2.74961 D22 1.52833 0.00000 0.00000 0.00005 0.00005 1.52837 D23 1.17328 0.00000 0.00000 0.00004 0.00004 1.17332 D24 -0.98950 0.00000 0.00000 0.00005 0.00005 -0.98945 D25 -2.99471 0.00000 0.00000 0.00005 0.00005 -2.99466 D26 2.95946 0.00000 0.00000 0.00008 0.00008 2.95954 D27 0.79668 0.00000 0.00000 0.00008 0.00008 0.79676 D28 -1.20852 0.00000 0.00000 0.00008 0.00008 -1.20844 D29 1.15995 0.00000 0.00000 0.00002 0.00002 1.15998 D30 -1.80822 0.00000 0.00000 0.00004 0.00004 -1.80818 D31 2.95431 0.00000 0.00000 -0.00004 -0.00004 2.95427 D32 -0.01386 0.00000 0.00000 -0.00003 -0.00003 -0.01389 D33 -0.61600 0.00000 0.00000 -0.00003 -0.00003 -0.61602 D34 2.69901 0.00000 0.00000 -0.00001 -0.00001 2.69900 D35 -1.01685 0.00000 0.00000 -0.00003 -0.00003 -1.01688 D36 1.31394 0.00000 0.00000 -0.00003 -0.00003 1.31391 D37 -3.02750 0.00000 0.00000 -0.00002 -0.00002 -3.02752 D38 3.13485 0.00000 0.00000 -0.00003 -0.00003 3.13482 D39 -0.81755 0.00000 0.00000 -0.00002 -0.00002 -0.81757 D40 1.12420 0.00000 0.00000 -0.00002 -0.00002 1.12418 D41 1.10294 0.00000 0.00000 -0.00004 -0.00004 1.10290 D42 -2.84946 0.00000 0.00000 -0.00003 -0.00003 -2.84949 D43 -0.90772 0.00000 0.00000 -0.00002 -0.00002 -0.90774 D44 2.74952 0.00000 0.00000 0.00009 0.00009 2.74961 D45 -1.52846 0.00000 0.00000 0.00009 0.00009 -1.52837 D46 0.58675 0.00000 0.00000 0.00008 0.00008 0.58683 D47 0.98939 0.00000 0.00000 0.00006 0.00006 0.98945 D48 2.99459 0.00000 0.00000 0.00007 0.00007 2.99466 D49 -1.17338 0.00000 0.00000 0.00006 0.00006 -1.17332 D50 -0.79686 0.00000 0.00000 0.00010 0.00010 -0.79676 D51 1.20834 0.00000 0.00000 0.00010 0.00010 1.20844 D52 -2.95963 0.00000 0.00000 0.00009 0.00009 -2.95954 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.80650 0.00000 0.00000 -0.00004 -0.00004 -1.80654 D55 1.93348 0.00000 0.00000 -0.00001 -0.00001 1.93347 D56 1.80650 0.00000 0.00000 0.00004 0.00004 1.80654 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -2.54317 0.00000 0.00000 0.00000 0.00000 -2.54318 D59 -1.93350 0.00000 0.00000 0.00002 0.00002 -1.93347 D60 2.54322 0.00000 0.00000 -0.00004 -0.00004 2.54318 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95621 D63 2.71084 0.00000 0.00000 0.00001 0.00001 2.71085 D64 0.03615 0.00000 0.00000 0.00002 0.00002 0.03617 D65 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D66 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D67 -2.71088 0.00000 0.00000 0.00003 0.00003 -2.71085 D68 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D69 2.15626 0.00000 0.00000 -0.00010 -0.00010 2.15617 D70 -2.09882 0.00000 0.00000 -0.00009 -0.00009 -2.09891 D71 -2.15608 0.00000 0.00000 -0.00009 -0.00009 -2.15617 D72 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D73 2.02820 0.00000 0.00000 -0.00010 -0.00010 2.02810 D74 2.09901 0.00000 0.00000 -0.00009 -0.00009 2.09891 D75 -2.02799 0.00000 0.00000 -0.00011 -0.00011 -2.02810 D76 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D77 1.72172 0.00000 0.00000 0.00006 0.00006 1.72178 D78 -0.46343 0.00000 0.00000 0.00007 0.00007 -0.46336 D79 -2.53235 0.00000 0.00000 0.00007 0.00007 -2.53227 D80 -1.20916 0.00000 0.00000 -0.00012 -0.00012 -1.20927 D81 0.05721 0.00000 0.00000 0.00001 0.00001 0.05722 D82 -1.98681 0.00000 0.00000 0.00001 0.00001 -1.98680 D83 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 D84 -0.05720 0.00000 0.00000 -0.00002 -0.00002 -0.05722 D85 1.98682 0.00000 0.00000 -0.00002 -0.00002 1.98680 D86 -2.08564 0.00000 0.00000 -0.00002 -0.00002 -2.08566 D87 1.56445 0.00000 0.00000 0.00004 0.00004 1.56449 D88 -0.45641 0.00000 0.00000 0.00004 0.00004 -0.45637 D89 -2.58757 0.00000 0.00000 0.00004 0.00004 -2.58753 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-3.732230D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4009 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R22 R(17,22) 2.2713 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.943 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1544 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6272 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6861 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1862 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0254 -DE/DX = 0.0 ! ! A8 A(7,2,16) 97.238 -DE/DX = 0.0 ! ! A9 A(12,2,16) 114.8029 -DE/DX = 0.0 ! ! A10 A(4,3,9) 95.6277 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.6851 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1871 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0306 -DE/DX = 0.0 ! ! A14 A(9,3,13) 97.2346 -DE/DX = 0.0 ! ! A15 A(11,3,13) 114.802 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9433 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1482 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.1542 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8286 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.7664 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.6312 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.848 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.2084 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2052 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.768 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8249 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.6329 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.8485 -DE/DX = 0.0 ! ! A29 A(7,9,19) 109.2046 -DE/DX = 0.0 ! ! A30 A(10,9,19) 111.2089 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.9043 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.9315 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8076 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7647 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5896 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.5658 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8078 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.9054 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.9304 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.5893 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.5656 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.7651 -DE/DX = 0.0 ! ! A43 A(16,17,22) 122.9903 -DE/DX = 0.0 ! ! A44 A(9,19,21) 107.4022 -DE/DX = 0.0 ! ! A45 A(7,20,21) 107.4022 -DE/DX = 0.0 ! ! A46 A(19,21,20) 106.6728 -DE/DX = 0.0 ! ! A47 A(19,21,22) 108.7404 -DE/DX = 0.0 ! ! A48 A(19,21,23) 108.2058 -DE/DX = 0.0 ! ! A49 A(20,21,22) 108.7399 -DE/DX = 0.0 ! ! A50 A(20,21,23) 108.2059 -DE/DX = 0.0 ! ! A51 A(22,21,23) 115.8997 -DE/DX = 0.0 ! ! A52 A(17,22,21) 103.8286 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4631 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2662 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.2947 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.6005 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7974 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -154.6417 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.1688 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1664 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -75.28 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.2648 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.466 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 46.8451 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6101 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4089 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 163.2656 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.1896 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 52.0116 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6254 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5436 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.5666 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.2238 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.6943 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.5841 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.5646 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6465 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.2433 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.4604 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.6034 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2697 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7941 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.294 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 154.6421 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.2611 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 75.2831 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.4631 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.6136 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -46.8422 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.4116 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.1936 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -163.2622 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -52.0084 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.536 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.5745 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6184 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.6879 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5774 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.2297 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6568 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.2327 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.5744 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0017 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -103.5049 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 110.7803 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 103.505 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0018 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -145.713 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -110.7812 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 145.7157 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0008 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -112.0831 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 155.32 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 2.0712 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 112.0842 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -2.0725 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -155.3221 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0046 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 123.5449 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.2535 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.5343 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0059 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.2075 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.2642 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -116.1955 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0061 -DE/DX = 0.0 ! ! D77 D(2,16,17,22) 98.6472 -DE/DX = 0.0 ! ! D78 D(13,16,17,22) -26.5526 -DE/DX = 0.0 ! ! D79 D(18,16,17,22) -145.0927 -DE/DX = 0.0 ! ! D80 D(16,17,22,21) -69.2795 -DE/DX = 0.0 ! ! D81 D(9,19,21,20) 3.278 -DE/DX = 0.0 ! ! D82 D(9,19,21,22) -113.8356 -DE/DX = 0.0 ! ! D83 D(9,19,21,23) 119.499 -DE/DX = 0.0 ! ! D84 D(7,20,21,19) -3.2775 -DE/DX = 0.0 ! ! D85 D(7,20,21,22) 113.8365 -DE/DX = 0.0 ! ! D86 D(7,20,21,23) -119.4984 -DE/DX = 0.0 ! ! D87 D(19,21,22,17) 89.6364 -DE/DX = 0.0 ! ! D88 D(20,21,22,17) -26.1505 -DE/DX = 0.0 ! ! D89 D(23,21,22,17) -148.257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C9H12O2|CYY113|31-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.715106153,0.9418835086,-0.0145645347|C,-2. 655689516,1.5505085281,0.809335002|C,-2.6161077445,-1.1570797724,0.711 4933037|C,-1.6945545145,-0.4633783747,-0.0653362268|H,-1.1267744467,1. 5214496724,-0.7188010418|H,-1.0902737388,-0.9731928861,-0.8089178448|C ,-4.3657662805,0.9112928364,-0.3158021853|H,-4.1142336364,1.6579795854 ,-1.0447938836|C,-4.3453131954,-0.48850061,-0.3663543954|H,-4.07284613 7,-1.1730195146,-1.1470202905|H,-2.7595223999,-2.2290815631,0.57947378 55|H,-2.8305497512,2.6245809357,0.7548337693|C,-3.018796496,-0.6270591 734,2.0639983819|H,-4.0051397641,-1.0420663172,2.3536165906|H,-2.29661 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 23:04:52 2017.