Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6132. 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 16-Nov-2017 ****************************************** %nprocshared=5 Will use up to 5 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57506 0.65944 1.46619 C -0.95218 1.35002 0.32888 C -1.04312 -1.36696 0.26962 C -0.61509 -0.75557 1.42931 H -0.08321 1.16393 2.29212 H -0.14769 -1.32715 2.2262 C 0.62539 0.72153 -0.93395 H 0.29999 1.46638 -1.63608 C 0.62359 -0.6693 -0.98551 H 0.25244 -1.37609 -1.69988 H -0.90856 -2.438 0.12742 H -0.77734 2.42393 0.2577 C -2.09905 -0.72505 -0.59577 H -2.02761 -1.08051 -1.64056 H -3.08906 -1.07738 -0.23328 C -2.06096 0.81602 -0.54823 H -1.99696 1.23181 -1.57066 H -3.02235 1.19287 -0.13717 O 1.75958 1.15774 -0.20959 O 1.73293 -1.17007 -0.27692 C 2.40671 -0.02847 0.32231 H 3.44937 -0.03031 -0.01924 H 2.24954 -0.06072 1.40831 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4161 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1162 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5113 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3791 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5086 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3918 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4147 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0713 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4084 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1116 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5423 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1056 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1114 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4522 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4548 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0245 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1412 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8002 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9994 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1169 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0609 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.7015 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.4891 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.3259 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.9711 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.5024 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.7288 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.2684 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.903 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.4765 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2732 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6355 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1391 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.6098 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.5374 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.5679 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.9428 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.3317 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.1555 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.2622 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 84.7641 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.3581 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 133.1926 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.6133 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.9515 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0974 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.5446 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.9668 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.2915 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4073 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1867 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8972 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.1842 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4684 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4083 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1989 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3426 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.0343 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.0399 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4838 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.1096 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.817 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0959 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.5491 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3567 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.9237 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.6903 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2009 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 102.4201 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.3464 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.4553 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.8046 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 168.161 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.31 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.3445 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.3228 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.9218 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -58.0328 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2962 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.9484 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.9938 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.2324 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5231 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.4777 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.8995 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.6258 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.5746 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.6421 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.0842 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8838 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8531 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1268 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.6728 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8165 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9758 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.0804 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7119 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.3351 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 157.8727 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.8477 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 168.422 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.0465 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.9142 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 46.3555 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -65.02 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.6251 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -70.1052 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.5192 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.0544 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.209 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.3442 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.7398 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.4763 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.9704 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.3402 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.3964 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.0504 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.5835 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 99.8284 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -108.6648 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.4318 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -4.1869 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 147.3199 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.4834 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -150.2717 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 1.2351 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.5164 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.5217 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.98 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -109.1199 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 4.0149 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 161.9914 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 1.4031 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 126.5512 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -118.0768 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -123.682 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.4661 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 116.8381 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0152 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -113.8367 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 1.5353 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.2595 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.2088 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.5687 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -7.5327 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -123.4912 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 109.4739 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575056 0.659439 1.466192 2 6 0 -0.952176 1.350015 0.328882 3 6 0 -1.043118 -1.366963 0.269621 4 6 0 -0.615091 -0.755571 1.429313 5 1 0 -0.083205 1.163927 2.292122 6 1 0 -0.147687 -1.327150 2.226200 7 6 0 0.625387 0.721528 -0.933951 8 1 0 0.299986 1.466378 -1.636081 9 6 0 0.623593 -0.669302 -0.985506 10 1 0 0.252435 -1.376087 -1.699883 11 1 0 -0.908560 -2.437999 0.127420 12 1 0 -0.777338 2.423930 0.257700 13 6 0 -2.099047 -0.725053 -0.595773 14 1 0 -2.027609 -1.080508 -1.640555 15 1 0 -3.089058 -1.077381 -0.233284 16 6 0 -2.060965 0.816017 -0.548232 17 1 0 -1.996959 1.231805 -1.570655 18 1 0 -3.022352 1.192867 -0.137174 19 8 0 1.759577 1.157742 -0.209588 20 8 0 1.732925 -1.170069 -0.276915 21 6 0 2.406710 -0.028468 0.322311 22 1 0 3.449371 -0.030305 -0.019235 23 1 0 2.249540 -0.060724 1.408313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382964 0.000000 3 C 2.399410 2.719145 0.000000 4 C 1.416057 2.399597 1.379091 0.000000 5 H 1.085627 2.155006 3.378957 2.170671 0.000000 6 H 2.169514 3.378495 2.152111 1.086369 2.492783 7 C 2.684326 2.116234 2.931602 3.050512 3.332472 8 H 3.322792 2.332923 3.669257 3.895005 3.958420 9 C 3.035315 2.878942 2.200000 2.715351 3.821405 10 H 3.853847 3.605358 2.357432 3.305981 4.743462 11 H 3.390820 3.793618 1.088781 2.147467 4.282641 12 H 2.148208 1.090380 3.800217 3.392378 2.491646 13 C 2.913943 2.544839 1.508622 2.510783 3.996474 14 H 3.845673 3.307972 2.167960 3.394831 4.927894 15 H 3.496422 3.282460 2.126650 2.998050 4.520651 16 C 2.508056 1.511256 2.543678 2.910520 3.478532 17 H 3.401742 2.171125 3.324158 3.854741 4.311393 18 H 2.973985 2.127800 3.261224 3.470619 3.813253 19 O 2.916686 2.771376 3.802483 3.462053 3.107159 20 O 3.422323 3.731967 2.836174 2.931928 3.917374 21 C 3.266896 3.630754 3.700765 3.299305 3.391406 22 H 4.344911 4.626023 4.696014 4.375403 4.387215 23 H 2.915532 3.661467 3.720817 2.947773 2.778954 6 7 8 9 10 6 H 0.000000 7 C 3.844643 0.000000 8 H 4.787632 1.074092 0.000000 9 C 3.367891 1.391786 2.255903 0.000000 10 H 3.946723 2.264008 2.843579 1.071279 0.000000 11 H 2.493550 3.669075 4.451368 2.591213 2.411349 12 H 4.282762 2.507158 2.379903 3.616110 4.396896 13 C 3.483369 3.103144 3.411740 2.750958 2.678128 14 H 4.306592 3.284054 3.450268 2.761712 2.299889 15 H 3.842279 4.186181 4.463650 3.810006 3.661381 16 C 3.993904 2.715547 2.679641 3.099070 3.388722 17 H 4.938033 2.746356 2.309818 3.289970 3.446386 18 H 4.494410 3.763378 3.655060 4.180940 4.445876 19 O 3.968048 1.414698 2.064109 2.287050 3.303445 20 O 3.134798 2.288335 3.294161 1.408363 2.063766 21 C 3.440394 2.305168 3.241628 2.302294 3.247498 22 H 4.434254 3.062163 3.843550 3.054017 3.854362 23 H 2.831867 2.955671 3.924428 2.957100 3.921669 11 12 13 14 15 11 H 0.000000 12 H 4.865444 0.000000 13 C 2.207816 3.520146 0.000000 14 H 2.494151 4.177037 1.105903 0.000000 15 H 2.595373 4.224251 1.111600 1.762695 0.000000 16 C 3.517551 2.209663 1.542273 2.188856 2.177412 17 H 4.187545 2.500304 2.188632 2.313572 2.883328 18 H 4.209669 2.590662 2.177435 2.901362 2.273260 19 O 4.490199 2.873591 4.310804 4.626036 5.339063 20 O 2.957799 4.416340 3.870881 4.001144 4.823071 21 C 4.103028 4.019526 4.650802 4.962138 5.622488 22 H 4.980970 4.895409 5.621389 5.807660 6.625197 23 H 4.155204 4.081594 4.834036 5.350660 5.677064 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.111418 1.762900 0.000000 19 O 3.850714 3.996192 4.782606 0.000000 20 O 4.290892 4.621125 5.311841 2.328937 0.000000 21 C 4.629376 4.956199 5.583682 1.452168 1.454755 22 H 5.599991 5.801925 6.587356 2.074390 2.076451 23 H 4.814270 5.345805 5.634968 2.083825 2.082674 21 22 23 21 C 0.000000 22 H 1.097178 0.000000 23 H 1.097790 1.865050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575056 0.659439 1.466192 2 6 0 -0.952176 1.350015 0.328882 3 6 0 -1.043118 -1.366963 0.269621 4 6 0 -0.615091 -0.755571 1.429313 5 1 0 -0.083205 1.163927 2.292122 6 1 0 -0.147687 -1.327150 2.226200 7 6 0 0.625387 0.721528 -0.933951 8 1 0 0.299986 1.466378 -1.636081 9 6 0 0.623593 -0.669302 -0.985506 10 1 0 0.252435 -1.376087 -1.699883 11 1 0 -0.908560 -2.437999 0.127420 12 1 0 -0.777339 2.423930 0.257700 13 6 0 -2.099047 -0.725053 -0.595773 14 1 0 -2.027609 -1.080508 -1.640555 15 1 0 -3.089058 -1.077382 -0.233284 16 6 0 -2.060965 0.816017 -0.548232 17 1 0 -1.996959 1.231805 -1.570655 18 1 0 -3.022352 1.192867 -0.137174 19 8 0 1.759577 1.157742 -0.209588 20 8 0 1.732925 -1.170069 -0.276915 21 6 0 2.406710 -0.028467 0.322311 22 1 0 3.449371 -0.030304 -0.019235 23 1 0 2.249540 -0.060723 1.408313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538810 1.0819681 0.9936941 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 382.2050190232 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) = -0.633258959130E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.06D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.76D-04 Max=3.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.59D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.06D-06 Max=7.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.99D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.02D-07 Max=8.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.20D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.63D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.56D-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 -- -1.16641 -1.08717 -1.05767 -0.96472 -0.95390 Alpha occ. eigenvalues -- -0.94641 -0.86879 -0.80173 -0.78897 -0.76487 Alpha occ. eigenvalues -- -0.65869 -0.63411 -0.62207 -0.60174 -0.58347 Alpha occ. eigenvalues -- -0.56797 -0.55353 -0.52935 -0.50423 -0.49896 Alpha occ. eigenvalues -- -0.49337 -0.48566 -0.46407 -0.46199 -0.44402 Alpha occ. eigenvalues -- -0.42985 -0.42358 -0.38905 -0.31065 -0.29784 Alpha virt. eigenvalues -- 0.01380 0.02249 0.06105 0.08323 0.08900 Alpha virt. eigenvalues -- 0.11288 0.14387 0.14867 0.16274 0.16909 Alpha virt. eigenvalues -- 0.17333 0.18468 0.18489 0.18884 0.19208 Alpha virt. eigenvalues -- 0.20154 0.20764 0.20850 0.21223 0.21780 Alpha virt. eigenvalues -- 0.21971 0.22692 0.23019 0.23574 0.24004 Alpha virt. eigenvalues -- 0.24145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.090318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856157 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857325 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 3.994870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823638 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.998478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822112 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867798 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 4.261646 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871053 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266269 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857393 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 6.428329 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420271 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786753 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872204 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873623 Mulliken charges: 1 1 C -0.182447 2 C -0.090318 3 C -0.107602 4 C -0.165834 5 H 0.143843 6 H 0.142675 7 C 0.005130 8 H 0.176362 9 C 0.001522 10 H 0.177888 11 H 0.132717 12 H 0.132202 13 C -0.261646 14 H 0.128947 15 H 0.142149 16 C -0.266269 17 H 0.129255 18 H 0.142607 19 O -0.428329 20 O -0.420271 21 C 0.213247 22 H 0.127796 23 H 0.126377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038604 2 C 0.041884 3 C 0.025115 4 C -0.023159 7 C 0.181492 9 C 0.179410 13 C 0.009450 16 C 0.005592 19 O -0.428329 20 O -0.420271 21 C 0.467420 APT charges: 1 1 C -0.182447 2 C -0.090318 3 C -0.107602 4 C -0.165834 5 H 0.143843 6 H 0.142675 7 C 0.005130 8 H 0.176362 9 C 0.001522 10 H 0.177888 11 H 0.132717 12 H 0.132202 13 C -0.261646 14 H 0.128947 15 H 0.142149 16 C -0.266269 17 H 0.129255 18 H 0.142607 19 O -0.428329 20 O -0.420271 21 C 0.213247 22 H 0.127796 23 H 0.126377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038604 2 C 0.041884 3 C 0.025115 4 C -0.023159 7 C 0.181492 9 C 0.179410 13 C 0.009450 16 C 0.005592 19 O -0.428329 20 O -0.420271 21 C 0.467420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1382 Y= 0.0250 Z= -0.8353 Tot= 1.4120 N-N= 3.822050190232D+02 E-N=-6.881780736279D+02 KE=-3.753490951770D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.576 0.352 82.879 1.946 1.217 67.895 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 0.000024692 -0.000095135 0.000120548 2 6 -0.006044711 0.002413738 0.004691963 3 6 -0.004853679 -0.002002688 0.003587856 4 6 -0.000007570 0.000045591 0.000025453 5 1 0.000017562 0.000037522 0.000030170 6 1 0.000022202 -0.000045964 0.000019164 7 6 0.005997048 -0.002359636 -0.004824576 8 1 -0.000016185 -0.000012441 0.000000869 9 6 0.004839196 0.002003354 -0.003587547 10 1 -0.000029132 -0.000001336 -0.000004401 11 1 0.000011135 -0.000009591 -0.000013525 12 1 0.000011577 0.000021603 -0.000020209 13 6 0.000022773 0.000012511 -0.000005558 14 1 -0.000004424 0.000002855 0.000012455 15 1 0.000007801 0.000004211 -0.000011151 16 6 0.000019261 -0.000010810 -0.000028750 17 1 -0.000011627 -0.000006399 0.000012819 18 1 0.000012052 -0.000001726 -0.000002443 19 8 -0.000003014 -0.000003241 0.000011140 20 8 -0.000001327 0.000006935 -0.000005450 21 6 -0.000003805 -0.000001792 -0.000019426 22 1 -0.000007114 0.000001435 0.000001147 23 1 -0.000002711 0.000001005 0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006044711 RMS 0.001744434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007636724 RMS 0.000805491 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 --- -0.07460 0.00112 0.00335 0.00399 0.00501 Eigenvalues --- 0.01062 0.01175 0.01341 0.01716 0.01916 Eigenvalues --- 0.02222 0.02357 0.02482 0.02908 0.02944 Eigenvalues --- 0.03039 0.03232 0.03290 0.03694 0.03902 Eigenvalues --- 0.04628 0.04695 0.05556 0.05682 0.05851 Eigenvalues --- 0.06627 0.06670 0.06862 0.07135 0.07190 Eigenvalues --- 0.07817 0.08534 0.08903 0.09349 0.10293 Eigenvalues --- 0.10397 0.10609 0.11376 0.14433 0.20198 Eigenvalues --- 0.23781 0.24395 0.24616 0.25130 0.25198 Eigenvalues --- 0.25210 0.26366 0.26410 0.26793 0.26837 Eigenvalues --- 0.27007 0.27633 0.28257 0.31210 0.32400 Eigenvalues --- 0.32641 0.34247 0.35365 0.38005 0.42091 Eigenvalues --- 0.51061 0.52820 0.58643 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R2 1 -0.60338 -0.56642 -0.15380 0.15057 -0.14327 R13 R1 D63 R7 D67 1 0.14014 0.12669 0.12300 0.11762 -0.11333 RFO step: Lambda0=9.369093597D-04 Lambda=-4.84471870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129165 RMS(Int)= 0.00025258 Iteration 2 RMS(Cart)= 0.00019721 RMS(Int)= 0.00014113 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 0.00025 0.00000 0.01272 0.01269 2.62611 R2 2.67596 0.00028 0.00000 -0.01595 -0.01590 2.66006 R3 2.05154 0.00005 0.00000 0.00029 0.00029 2.05183 R4 3.99910 0.00764 0.00000 0.00203 0.00206 4.00116 R5 2.06052 0.00002 0.00000 -0.00118 -0.00118 2.05934 R6 2.85586 0.00007 0.00000 -0.00056 -0.00053 2.85533 R7 2.60610 0.00021 0.00000 0.01531 0.01538 2.62149 R8 4.15740 0.00640 0.00000 -0.07400 -0.07410 4.08329 R9 2.05750 0.00001 0.00000 -0.00004 -0.00004 2.05746 R10 2.85088 0.00011 0.00000 0.00153 0.00156 2.85244 R11 2.05294 0.00005 0.00000 -0.00021 -0.00021 2.05273 R12 2.02974 0.00000 0.00000 0.00004 0.00004 2.02978 R13 2.63010 -0.00051 0.00000 0.01463 0.01461 2.64470 R14 2.67339 0.00000 0.00000 -0.00225 -0.00224 2.67115 R15 2.02442 0.00001 0.00000 0.00225 0.00225 2.02667 R16 2.66142 0.00000 0.00000 0.00212 0.00217 2.66359 R17 2.08985 -0.00001 0.00000 -0.00023 -0.00023 2.08962 R18 2.10062 -0.00001 0.00000 -0.00052 -0.00052 2.10010 R19 2.91447 0.00024 0.00000 0.00051 0.00058 2.91505 R20 2.08926 -0.00001 0.00000 -0.00003 -0.00003 2.08923 R21 2.10028 -0.00001 0.00000 -0.00038 -0.00038 2.09990 R22 2.74420 -0.00003 0.00000 0.00005 -0.00004 2.74416 R23 2.74909 -0.00003 0.00000 -0.00162 -0.00170 2.74739 R24 2.07337 -0.00001 0.00000 -0.00002 -0.00002 2.07334 R25 2.07452 0.00001 0.00000 0.00012 0.00012 2.07464 A1 2.05992 0.00007 0.00000 -0.00116 -0.00122 2.05869 A2 2.11431 -0.00005 0.00000 -0.00447 -0.00445 2.10986 A3 2.09091 0.00000 0.00000 0.00713 0.00716 2.09807 A4 1.71041 0.00007 0.00000 0.00189 0.00197 1.71238 A5 2.09644 0.00009 0.00000 -0.00225 -0.00221 2.09422 A6 2.09546 -0.00017 0.00000 -0.00480 -0.00494 2.09052 A7 1.70521 -0.00013 0.00000 0.00641 0.00633 1.71155 A8 1.66660 0.00005 0.00000 0.00371 0.00375 1.67035 A9 2.01282 0.00009 0.00000 0.00209 0.00210 2.01491 A10 1.67501 0.00024 0.00000 0.01921 0.01933 1.69434 A11 2.10316 0.00010 0.00000 -0.00454 -0.00472 2.09844 A12 2.10712 -0.00024 0.00000 -0.00933 -0.00971 2.09740 A13 1.71511 -0.00034 0.00000 -0.00182 -0.00182 1.71328 A14 1.63892 0.00018 0.00000 0.01647 0.01654 1.65545 A15 2.01545 0.00011 0.00000 0.00153 0.00140 2.01685 A16 2.06426 0.00015 0.00000 -0.00304 -0.00300 2.06126 A17 2.08803 -0.00001 0.00000 0.00824 0.00821 2.09624 A18 2.11428 -0.00011 0.00000 -0.00451 -0.00453 2.10974 A19 1.52908 0.00026 0.00000 0.01915 0.01920 1.54828 A20 1.89433 -0.00051 0.00000 -0.00494 -0.00506 1.88928 A21 1.77269 0.00018 0.00000 0.00722 0.00725 1.77995 A22 2.30284 0.00001 0.00000 -0.01050 -0.01056 2.29227 A23 1.94310 -0.00006 0.00000 0.00068 0.00046 1.94357 A24 1.90512 0.00010 0.00000 -0.00154 -0.00147 1.90365 A25 1.87208 -0.00021 0.00000 0.00402 0.00404 1.87612 A26 1.47941 0.00010 0.00000 0.04203 0.04249 1.52191 A27 1.76903 0.00011 0.00000 0.00937 0.00941 1.77844 A28 2.32465 -0.00002 0.00000 -0.01880 -0.01964 2.30501 A29 1.91311 0.00005 0.00000 -0.00442 -0.00465 1.90847 A30 1.95392 -0.00002 0.00000 -0.00310 -0.00404 1.94988 A31 1.93902 -0.00008 0.00000 -0.00041 -0.00043 1.93859 A32 1.87701 -0.00001 0.00000 0.00220 0.00223 1.87924 A33 1.97164 0.00015 0.00000 -0.00264 -0.00268 1.96897 A34 1.83768 0.00002 0.00000 0.00054 0.00054 1.83822 A35 1.92697 0.00009 0.00000 0.00023 0.00027 1.92725 A36 1.90567 -0.00018 0.00000 0.00039 0.00037 1.90603 A37 1.97043 0.00011 0.00000 -0.00233 -0.00235 1.96807 A38 1.94053 -0.00001 0.00000 -0.00104 -0.00102 1.93951 A39 1.87568 -0.00006 0.00000 0.00270 0.00268 1.87836 A40 1.92699 0.00004 0.00000 0.00031 0.00033 1.92732 A41 1.90588 -0.00011 0.00000 0.00030 0.00029 1.90618 A42 1.83857 0.00002 0.00000 0.00035 0.00035 1.83892 A43 1.86810 -0.00006 0.00000 0.00177 0.00176 1.86986 A44 1.86820 -0.00004 0.00000 0.00169 0.00179 1.86998 A45 1.85849 -0.00004 0.00000 0.00033 0.00022 1.85872 A46 1.88687 0.00004 0.00000 -0.00062 -0.00062 1.88625 A47 1.89921 -0.00002 0.00000 -0.00036 -0.00031 1.89891 A48 1.88663 0.00006 0.00000 -0.00070 -0.00068 1.88595 A49 1.89454 -0.00004 0.00000 0.00143 0.00146 1.89600 A50 2.03081 0.00000 0.00000 -0.00005 -0.00005 2.03076 D1 -1.15059 -0.00018 0.00000 0.01040 0.01035 -1.14023 D2 -2.96165 -0.00009 0.00000 0.00223 0.00221 -2.95945 D3 0.61437 -0.00012 0.00000 0.01473 0.01472 0.62909 D4 1.78757 -0.00006 0.00000 0.01965 0.01960 1.80717 D5 -0.02350 0.00003 0.00000 0.01147 0.01146 -0.01204 D6 -2.73066 0.00000 0.00000 0.02398 0.02397 -2.70669 D7 -0.01404 0.00002 0.00000 0.00708 0.00710 -0.00694 D8 2.93496 0.00016 0.00000 0.01049 0.01051 2.94547 D9 -2.95502 -0.00009 0.00000 -0.00065 -0.00069 -2.95571 D10 -0.00601 0.00005 0.00000 0.00275 0.00272 -0.00329 D11 -2.95524 -0.00007 0.00000 -0.00363 -0.00373 -2.95897 D12 0.99347 -0.00007 0.00000 0.00096 0.00091 0.99438 D13 -1.01286 -0.00007 0.00000 0.00121 0.00114 -1.01172 D14 -0.82547 0.00000 0.00000 -0.00390 -0.00394 -0.82941 D15 3.12324 0.00001 0.00000 0.00069 0.00071 3.12395 D16 1.11690 0.00000 0.00000 0.00095 0.00094 1.11784 D17 1.20833 0.00008 0.00000 0.00010 0.00011 1.20845 D18 -1.12614 0.00009 0.00000 0.00469 0.00476 -1.12138 D19 -3.13248 0.00008 0.00000 0.00495 0.00499 -3.12749 D20 -0.59166 0.00013 0.00000 -0.01188 -0.01187 -0.60353 D21 -2.76854 0.00000 0.00000 -0.00970 -0.00972 -2.77827 D22 1.51101 0.00002 0.00000 -0.01111 -0.01114 1.49987 D23 1.19803 0.00020 0.00000 -0.00847 -0.00840 1.18963 D24 -0.97885 0.00007 0.00000 -0.00628 -0.00625 -0.98510 D25 -2.98249 0.00009 0.00000 -0.00770 -0.00767 -2.99015 D26 2.96450 0.00010 0.00000 0.00099 0.00103 2.96552 D27 0.78761 -0.00003 0.00000 0.00317 0.00317 0.79078 D28 -1.21602 -0.00001 0.00000 0.00176 0.00176 -1.21426 D29 1.13126 0.00040 0.00000 -0.00049 -0.00056 1.13070 D30 -1.81472 0.00025 0.00000 -0.00542 -0.00546 -1.82018 D31 2.93356 0.00017 0.00000 0.00834 0.00824 2.94179 D32 -0.01242 0.00002 0.00000 0.00341 0.00333 -0.00909 D33 -0.58181 0.00009 0.00000 -0.02995 -0.02988 -0.61168 D34 2.75540 -0.00006 0.00000 -0.03488 -0.03478 2.72062 D35 -1.00963 0.00006 0.00000 0.00587 0.00587 -1.00376 D36 2.93952 0.00009 0.00000 0.01073 0.01050 2.95002 D37 0.99565 0.00009 0.00000 0.00652 0.00636 1.00201 D38 -3.14010 -0.00002 0.00000 0.00639 0.00649 -3.13361 D39 0.80906 0.00000 0.00000 0.01126 0.01112 0.82018 D40 -1.13481 0.00001 0.00000 0.00704 0.00697 -1.12784 D41 1.11047 -0.00012 0.00000 0.00187 0.00204 1.11250 D42 -1.22357 -0.00010 0.00000 0.00673 0.00667 -1.21690 D43 3.11575 -0.00009 0.00000 0.00252 0.00252 3.11827 D44 2.72366 0.00009 0.00000 0.02811 0.02804 2.75170 D45 -1.55699 0.00007 0.00000 0.02979 0.02973 -1.52727 D46 0.54706 -0.00008 0.00000 0.03014 0.03004 0.57710 D47 0.99030 -0.00025 0.00000 -0.00302 -0.00299 0.98731 D48 2.99283 -0.00028 0.00000 -0.00134 -0.00130 2.99153 D49 -1.18631 -0.00042 0.00000 -0.00099 -0.00098 -1.18729 D50 -0.77388 0.00002 0.00000 -0.00945 -0.00949 -0.78337 D51 1.22865 0.00000 0.00000 -0.00777 -0.00780 1.22085 D52 -2.95049 -0.00015 0.00000 -0.00742 -0.00748 -2.95797 D53 0.01018 -0.00001 0.00000 -0.00424 -0.00429 0.00590 D54 1.74233 -0.00008 0.00000 0.05191 0.05150 1.79383 D55 -1.89656 -0.00006 0.00000 -0.01501 -0.01500 -1.91156 D56 -1.80523 0.00011 0.00000 -0.02123 -0.02110 -1.82633 D57 -0.07308 0.00004 0.00000 0.03492 0.03468 -0.03840 D58 2.57122 0.00007 0.00000 -0.03200 -0.03182 2.53940 D59 1.92830 0.00000 0.00000 0.00099 0.00096 1.92926 D60 -2.62274 -0.00007 0.00000 0.05714 0.05674 -2.56599 D61 0.02156 -0.00005 0.00000 -0.00978 -0.00975 0.01180 D62 1.89397 -0.00036 0.00000 -0.00399 -0.00410 1.88987 D63 -2.78418 -0.00001 0.00000 0.02001 0.01998 -2.76419 D64 -0.10437 0.00009 0.00000 -0.00127 -0.00128 -0.10565 D65 -1.90450 0.00016 0.00000 0.00944 0.00949 -1.89501 D66 0.07007 -0.00001 0.00000 0.01676 0.01675 0.08682 D67 2.82728 0.00000 0.00000 -0.03975 -0.04008 2.78721 D68 0.02449 -0.00004 0.00000 -0.00944 -0.00948 0.01501 D69 2.20874 0.00006 0.00000 -0.01232 -0.01233 2.19641 D70 -2.06083 0.00004 0.00000 -0.01155 -0.01155 -2.07238 D71 -2.15866 -0.00012 0.00000 -0.00708 -0.00712 -2.16578 D72 0.02559 -0.00001 0.00000 -0.00997 -0.00997 0.01562 D73 2.03921 -0.00004 0.00000 -0.00919 -0.00920 2.03002 D74 2.11211 -0.00008 0.00000 -0.00809 -0.00813 2.10398 D75 -1.98683 0.00002 0.00000 -0.01098 -0.01098 -1.99781 D76 0.02680 -0.00001 0.00000 -0.01020 -0.01021 0.01659 D77 0.14416 -0.00011 0.00000 0.01158 0.01159 0.15575 D78 2.16785 -0.00004 0.00000 0.01063 0.01061 2.17847 D79 -1.89488 -0.00003 0.00000 0.00991 0.00992 -1.88496 D80 -0.13147 0.00007 0.00000 -0.01724 -0.01730 -0.14877 D81 -2.15533 0.00002 0.00000 -0.01635 -0.01635 -2.17168 D82 1.91068 0.00000 0.00000 -0.01677 -0.01680 1.89388 Item Value Threshold Converged? Maximum Force 0.007637 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.045724 0.001800 NO RMS Displacement 0.011314 0.001200 NO Predicted change in Energy= 2.274352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580800 0.661378 1.472528 2 6 0 -0.954441 1.353819 0.327047 3 6 0 -1.021744 -1.356973 0.257089 4 6 0 -0.612179 -0.745358 1.432927 5 1 0 -0.106872 1.174088 2.304056 6 1 0 -0.159195 -1.323216 2.233451 7 6 0 0.624896 0.720902 -0.933177 8 1 0 0.314752 1.457251 -1.651038 9 6 0 0.614343 -0.677784 -0.980214 10 1 0 0.269573 -1.369148 -1.724079 11 1 0 -0.884887 -2.428356 0.119953 12 1 0 -0.782873 2.427861 0.259501 13 6 0 -2.096202 -0.723650 -0.593128 14 1 0 -2.036198 -1.078086 -1.638846 15 1 0 -3.078743 -1.082166 -0.217457 16 6 0 -2.066146 0.817875 -0.544690 17 1 0 -2.007271 1.234974 -1.566868 18 1 0 -3.027745 1.189575 -0.129997 19 8 0 1.763854 1.150275 -0.214546 20 8 0 1.732840 -1.176917 -0.282677 21 6 0 2.404901 -0.037674 0.320777 22 1 0 3.449279 -0.041695 -0.015425 23 1 0 2.242162 -0.068907 1.406052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389680 0.000000 3 C 2.396970 2.712530 0.000000 4 C 1.407643 2.397218 1.387232 0.000000 5 H 1.085780 2.158528 3.381321 2.167596 0.000000 6 H 2.166879 3.381317 2.156649 1.086256 2.498849 7 C 2.691591 2.117322 2.906153 3.046100 3.349708 8 H 3.345459 2.352524 3.653359 3.901478 3.987571 9 C 3.039353 2.880525 2.160786 2.707798 3.838751 10 H 3.881297 3.622137 2.364884 3.336658 4.778664 11 H 3.386500 3.788478 1.088759 2.151918 4.284065 12 H 2.152378 1.089754 3.792365 3.387533 2.491812 13 C 2.912332 2.542875 1.509446 2.511512 3.994060 14 H 3.850269 3.308941 2.168286 3.402106 4.933666 15 H 3.483635 3.277676 2.128839 2.986828 4.503413 16 C 2.509963 1.510976 2.542360 2.910101 3.475773 17 H 3.406136 2.170136 3.319078 3.855745 4.312688 18 H 2.972309 2.129426 3.264779 3.467226 3.802151 19 O 2.929614 2.779187 3.777339 3.457329 3.137442 20 O 3.437004 3.741372 2.812739 2.937457 3.950057 21 C 3.275609 3.636135 3.672398 3.292487 3.422100 22 H 4.353142 4.632224 4.668433 4.369017 4.416371 23 H 2.916650 3.661512 3.692196 2.933525 2.805247 6 7 8 9 10 6 H 0.000000 7 C 3.849773 0.000000 8 H 4.800507 1.074115 0.000000 9 C 3.367875 1.399517 2.257904 0.000000 10 H 3.980954 2.262762 2.827703 1.072467 0.000000 11 H 2.492957 3.647788 4.435480 2.553930 2.419742 12 H 4.284393 2.513564 2.407702 3.624105 4.411293 13 C 3.478652 3.099474 3.418801 2.738429 2.700483 14 H 4.310210 3.288731 3.457607 2.760327 2.325631 15 H 3.819530 4.180939 4.474327 3.792651 3.682863 16 C 3.992343 2.720668 2.702126 3.100274 3.410222 17 H 4.939853 2.755747 2.334156 3.297828 3.462685 18 H 4.486489 3.769157 3.682052 4.180275 4.467714 19 O 3.976048 1.413512 2.063405 2.291162 3.295309 20 O 3.151523 2.291813 3.289715 1.409513 2.062945 21 C 3.447539 2.305701 3.239070 2.304000 3.242512 22 H 4.440813 3.066099 3.840225 3.061420 3.846058 23 H 2.832736 2.951498 3.922992 2.952083 3.921665 11 12 13 14 15 11 H 0.000000 12 H 4.859292 0.000000 13 C 2.209478 3.519066 0.000000 14 H 2.498424 4.179259 1.105781 0.000000 15 H 2.595973 4.221232 1.111327 1.762743 0.000000 16 C 3.517832 2.210332 1.542579 2.189233 2.177749 17 H 4.186299 2.501550 2.189130 2.314361 2.887577 18 H 4.212332 2.593166 2.177772 2.898633 2.273996 19 O 4.464786 2.888384 4.307546 4.629754 5.332405 20 O 2.929283 4.429129 3.868254 4.006820 4.812957 21 C 4.071657 4.030449 4.643890 4.964468 5.608120 22 H 4.949694 4.907688 5.617042 5.813782 6.613506 23 H 4.123043 4.086473 4.821494 5.347355 5.654600 16 17 18 19 20 16 C 0.000000 17 H 1.105571 0.000000 18 H 1.111217 1.762960 0.000000 19 O 3.858548 4.007160 4.792506 0.000000 20 O 4.298854 4.631932 5.318530 2.328395 0.000000 21 C 4.633710 4.964887 5.587753 1.452148 1.453856 22 H 5.607040 5.814705 6.594012 2.073909 2.075166 23 H 4.811787 5.347527 5.631620 2.083631 2.083002 21 22 23 21 C 0.000000 22 H 1.097165 0.000000 23 H 1.097853 1.865065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589848 0.680149 1.461319 2 6 0 -0.966204 1.351796 0.304402 3 6 0 -1.012265 -1.360198 0.276408 4 6 0 -0.610197 -0.727234 1.443502 5 1 0 -0.121851 1.209384 2.285823 6 1 0 -0.154592 -1.289047 2.253899 7 6 0 0.620926 0.711759 -0.942364 8 1 0 0.306732 1.434436 -1.672256 9 6 0 0.621357 -0.687529 -0.967694 10 1 0 0.283699 -1.393022 -1.701488 11 1 0 -0.866764 -2.432477 0.156231 12 1 0 -0.802835 2.425968 0.220560 13 6 0 -2.089640 -0.748552 -0.585903 14 1 0 -2.024457 -1.118690 -1.625855 15 1 0 -3.070232 -1.108860 -0.206870 16 6 0 -2.071683 0.793726 -0.561348 17 1 0 -2.013682 1.195364 -1.589749 18 1 0 -3.037102 1.164294 -0.154594 19 8 0 1.754841 1.161111 -0.227986 20 8 0 1.742080 -1.167029 -0.260031 21 6 0 2.403862 -0.013347 0.327131 22 1 0 3.449016 -0.014426 -0.006671 23 1 0 2.238853 -0.029009 1.412400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541499 1.0821044 0.9948335 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 382.1951580194 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008005 0.000764 -0.003378 Ang= 1.00 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) = -0.614763086395E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9998 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 0.000210045 -0.000692469 0.000477467 2 6 0.000174776 0.000191888 -0.000803796 3 6 0.000556468 -0.000029509 -0.001212953 4 6 0.000306234 0.000687618 0.000674348 5 1 -0.000060073 0.000008644 0.000041477 6 1 -0.000067286 -0.000008697 0.000039271 7 6 -0.000323328 0.000972406 0.000326899 8 1 0.000050311 -0.000004683 -0.000088033 9 6 -0.000812953 -0.000986276 0.000569051 10 1 0.000049742 -0.000003433 -0.000166761 11 1 -0.000076277 -0.000067634 0.000058953 12 1 -0.000007697 0.000005392 0.000006551 13 6 -0.000154378 -0.000006686 0.000031933 14 1 0.000002028 0.000005752 0.000005520 15 1 -0.000009014 0.000009304 -0.000006648 16 6 -0.000068054 -0.000004173 0.000052746 17 1 0.000015042 -0.000003865 0.000006714 18 1 -0.000014554 -0.000006052 -0.000016982 19 8 0.000014272 0.000001261 -0.000058458 20 8 0.000199949 -0.000027909 0.000036607 21 6 0.000014317 -0.000043792 0.000022449 22 1 0.000001518 -0.000001097 0.000003301 23 1 -0.000001087 0.000004011 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212953 RMS 0.000330362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766907 RMS 0.000126244 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 --- -0.08234 0.00122 0.00344 0.00400 0.00512 Eigenvalues --- 0.01062 0.01179 0.01338 0.01715 0.01916 Eigenvalues --- 0.02234 0.02357 0.02482 0.02912 0.02944 Eigenvalues --- 0.03038 0.03242 0.03290 0.03693 0.03941 Eigenvalues --- 0.04633 0.04696 0.05598 0.05679 0.05915 Eigenvalues --- 0.06629 0.06670 0.06869 0.07135 0.07206 Eigenvalues --- 0.07816 0.08534 0.08903 0.09349 0.10294 Eigenvalues --- 0.10397 0.10608 0.11374 0.14431 0.20188 Eigenvalues --- 0.23781 0.24394 0.24615 0.25130 0.25198 Eigenvalues --- 0.25210 0.26365 0.26410 0.26792 0.26837 Eigenvalues --- 0.27007 0.27632 0.28256 0.31209 0.32397 Eigenvalues --- 0.32639 0.34246 0.35301 0.37988 0.42073 Eigenvalues --- 0.51058 0.52818 0.58559 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R2 1 -0.58671 -0.57938 0.15268 -0.15003 -0.14666 R13 R1 R7 D63 D67 1 0.14536 0.13045 0.12404 0.12032 -0.11756 RFO step: Lambda0=1.458918238D-05 Lambda=-1.55834607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371945 RMS(Int)= 0.00001578 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62611 0.00064 0.00000 -0.00147 -0.00146 2.62466 R2 2.66006 -0.00040 0.00000 0.00064 0.00065 2.66071 R3 2.05183 0.00001 0.00000 0.00025 0.00025 2.05207 R4 4.00116 -0.00042 0.00000 0.02802 0.02801 4.02917 R5 2.05934 0.00000 0.00000 -0.00061 -0.00061 2.05872 R6 2.85533 0.00006 0.00000 -0.00105 -0.00105 2.85429 R7 2.62149 0.00077 0.00000 0.00104 0.00103 2.62252 R8 4.08329 -0.00069 0.00000 -0.01574 -0.01574 4.06756 R9 2.05746 0.00005 0.00000 0.00043 0.00043 2.05789 R10 2.85244 0.00011 0.00000 0.00054 0.00054 2.85298 R11 2.05273 0.00001 0.00000 -0.00024 -0.00024 2.05249 R12 2.02978 0.00004 0.00000 -0.00101 -0.00101 2.02878 R13 2.64470 0.00068 0.00000 -0.00043 -0.00044 2.64427 R14 2.67115 -0.00003 0.00000 -0.00217 -0.00217 2.66898 R15 2.02667 0.00010 0.00000 0.00070 0.00070 2.02737 R16 2.66359 0.00015 0.00000 0.00194 0.00195 2.66554 R17 2.08962 -0.00001 0.00000 -0.00005 -0.00005 2.08958 R18 2.10010 0.00000 0.00000 -0.00004 -0.00004 2.10007 R19 2.91505 0.00005 0.00000 -0.00005 -0.00005 2.91500 R20 2.08923 -0.00001 0.00000 0.00014 0.00014 2.08937 R21 2.09990 0.00000 0.00000 0.00010 0.00010 2.10000 R22 2.74416 0.00013 0.00000 0.00099 0.00098 2.74515 R23 2.74739 0.00007 0.00000 -0.00077 -0.00077 2.74662 R24 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 R25 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07464 A1 2.05869 0.00001 0.00000 0.00102 0.00102 2.05972 A2 2.10986 0.00001 0.00000 0.00009 0.00008 2.10994 A3 2.09807 -0.00001 0.00000 -0.00076 -0.00076 2.09730 A4 1.71238 0.00001 0.00000 -0.00618 -0.00617 1.70621 A5 2.09422 -0.00001 0.00000 0.00151 0.00149 2.09571 A6 2.09052 -0.00002 0.00000 0.00240 0.00237 2.09289 A7 1.71155 0.00001 0.00000 -0.00003 -0.00002 1.71152 A8 1.67035 0.00000 0.00000 -0.00453 -0.00453 1.66582 A9 2.01491 0.00002 0.00000 0.00076 0.00074 2.01566 A10 1.69434 0.00003 0.00000 0.00330 0.00330 1.69764 A11 2.09844 -0.00001 0.00000 -0.00086 -0.00086 2.09759 A12 2.09740 -0.00004 0.00000 -0.00114 -0.00116 2.09624 A13 1.71328 0.00001 0.00000 -0.00040 -0.00040 1.71288 A14 1.65545 0.00004 0.00000 0.00319 0.00319 1.65864 A15 2.01685 0.00002 0.00000 -0.00044 -0.00044 2.01641 A16 2.06126 -0.00003 0.00000 -0.00034 -0.00034 2.06092 A17 2.09624 0.00002 0.00000 0.00022 0.00022 2.09647 A18 2.10974 0.00002 0.00000 0.00012 0.00012 2.10987 A19 1.54828 0.00006 0.00000 -0.00954 -0.00951 1.53877 A20 1.88928 -0.00006 0.00000 -0.00370 -0.00370 1.88558 A21 1.77995 0.00008 0.00000 -0.00108 -0.00107 1.77887 A22 2.29227 -0.00001 0.00000 0.00464 0.00457 2.29684 A23 1.94357 0.00004 0.00000 0.00247 0.00242 1.94598 A24 1.90365 -0.00006 0.00000 0.00150 0.00148 1.90513 A25 1.87612 0.00003 0.00000 0.00344 0.00343 1.87955 A26 1.52191 0.00002 0.00000 0.00426 0.00427 1.52618 A27 1.77844 0.00007 0.00000 0.00003 0.00004 1.77848 A28 2.30501 -0.00003 0.00000 -0.00228 -0.00230 2.30271 A29 1.90847 -0.00008 0.00000 -0.00113 -0.00113 1.90733 A30 1.94988 0.00006 0.00000 -0.00092 -0.00094 1.94894 A31 1.93859 -0.00002 0.00000 0.00003 0.00003 1.93862 A32 1.87924 0.00002 0.00000 -0.00020 -0.00020 1.87904 A33 1.96897 0.00001 0.00000 0.00021 0.00021 1.96918 A34 1.83822 0.00000 0.00000 0.00013 0.00013 1.83835 A35 1.92725 0.00001 0.00000 -0.00021 -0.00021 1.92703 A36 1.90603 -0.00002 0.00000 0.00004 0.00004 1.90607 A37 1.96807 0.00003 0.00000 0.00069 0.00069 1.96876 A38 1.93951 -0.00001 0.00000 -0.00034 -0.00034 1.93917 A39 1.87836 0.00000 0.00000 0.00012 0.00012 1.87848 A40 1.92732 -0.00002 0.00000 -0.00023 -0.00023 1.92709 A41 1.90618 -0.00001 0.00000 -0.00006 -0.00006 1.90611 A42 1.83892 0.00001 0.00000 -0.00022 -0.00022 1.83870 A43 1.86986 0.00003 0.00000 -0.00011 -0.00010 1.86976 A44 1.86998 -0.00001 0.00000 -0.00017 -0.00017 1.86982 A45 1.85872 0.00012 0.00000 0.00008 0.00007 1.85879 A46 1.88625 -0.00004 0.00000 -0.00010 -0.00010 1.88615 A47 1.89891 -0.00002 0.00000 -0.00082 -0.00081 1.89809 A48 1.88595 -0.00004 0.00000 0.00009 0.00009 1.88603 A49 1.89600 -0.00002 0.00000 0.00074 0.00074 1.89674 A50 2.03076 0.00000 0.00000 0.00002 0.00002 2.03078 D1 -1.14023 0.00001 0.00000 0.00149 0.00150 -1.13874 D2 -2.95945 0.00000 0.00000 0.00498 0.00499 -2.95446 D3 0.62909 0.00002 0.00000 -0.00702 -0.00702 0.62207 D4 1.80717 0.00004 0.00000 0.00340 0.00340 1.81057 D5 -0.01204 0.00003 0.00000 0.00689 0.00689 -0.00515 D6 -2.70669 0.00005 0.00000 -0.00511 -0.00512 -2.71181 D7 -0.00694 0.00001 0.00000 0.00386 0.00386 -0.00308 D8 2.94547 0.00005 0.00000 0.00391 0.00391 2.94939 D9 -2.95571 -0.00003 0.00000 0.00187 0.00187 -2.95383 D10 -0.00329 0.00002 0.00000 0.00192 0.00193 -0.00137 D11 -2.95897 0.00000 0.00000 0.00237 0.00240 -2.95658 D12 0.99438 0.00001 0.00000 0.00249 0.00249 0.99687 D13 -1.01172 0.00006 0.00000 0.00274 0.00275 -1.00897 D14 -0.82941 -0.00001 0.00000 0.00236 0.00238 -0.82703 D15 3.12395 0.00000 0.00000 0.00248 0.00247 3.12641 D16 1.11784 0.00005 0.00000 0.00273 0.00273 1.12057 D17 1.20845 0.00002 0.00000 0.00218 0.00219 1.21064 D18 -1.12138 0.00002 0.00000 0.00230 0.00228 -1.11910 D19 -3.12749 0.00008 0.00000 0.00255 0.00254 -3.12494 D20 -0.60353 -0.00002 0.00000 0.00878 0.00879 -0.59474 D21 -2.77827 -0.00002 0.00000 0.00883 0.00883 -2.76943 D22 1.49987 -0.00001 0.00000 0.00921 0.00921 1.50908 D23 1.18963 -0.00001 0.00000 -0.00069 -0.00069 1.18895 D24 -0.98510 -0.00001 0.00000 -0.00064 -0.00064 -0.98574 D25 -2.99015 -0.00001 0.00000 -0.00026 -0.00026 -2.99041 D26 2.96552 0.00001 0.00000 -0.00286 -0.00286 2.96266 D27 0.79078 0.00001 0.00000 -0.00281 -0.00281 0.78797 D28 -1.21426 0.00001 0.00000 -0.00243 -0.00243 -1.21670 D29 1.13070 0.00003 0.00000 0.00342 0.00342 1.13412 D30 -1.82018 -0.00001 0.00000 0.00335 0.00336 -1.81683 D31 2.94179 0.00005 0.00000 0.00479 0.00479 2.94658 D32 -0.00909 0.00001 0.00000 0.00472 0.00472 -0.00437 D33 -0.61168 -0.00003 0.00000 -0.00210 -0.00210 -0.61378 D34 2.72062 -0.00007 0.00000 -0.00216 -0.00216 2.71846 D35 -1.00376 0.00000 0.00000 0.00181 0.00182 -1.00195 D36 2.95002 0.00002 0.00000 0.00181 0.00180 2.95182 D37 1.00201 -0.00005 0.00000 0.00186 0.00187 1.00387 D38 -3.13361 0.00000 0.00000 0.00198 0.00198 -3.13162 D39 0.82018 0.00002 0.00000 0.00198 0.00197 0.82215 D40 -1.12784 -0.00005 0.00000 0.00203 0.00204 -1.12580 D41 1.11250 -0.00003 0.00000 0.00185 0.00185 1.11436 D42 -1.21690 -0.00001 0.00000 0.00184 0.00184 -1.21506 D43 3.11827 -0.00008 0.00000 0.00190 0.00191 3.12018 D44 2.75170 0.00004 0.00000 0.00406 0.00406 2.75576 D45 -1.52727 0.00004 0.00000 0.00411 0.00411 -1.52315 D46 0.57710 0.00004 0.00000 0.00416 0.00416 0.58126 D47 0.98731 -0.00002 0.00000 -0.00152 -0.00152 0.98578 D48 2.99153 -0.00001 0.00000 -0.00147 -0.00147 2.99006 D49 -1.18729 -0.00002 0.00000 -0.00142 -0.00142 -1.18872 D50 -0.78337 -0.00005 0.00000 -0.00260 -0.00260 -0.78597 D51 1.22085 -0.00004 0.00000 -0.00255 -0.00255 1.21831 D52 -2.95797 -0.00004 0.00000 -0.00250 -0.00250 -2.96047 D53 0.00590 0.00001 0.00000 -0.00273 -0.00273 0.00317 D54 1.79383 0.00004 0.00000 0.00566 0.00564 1.79947 D55 -1.91156 -0.00006 0.00000 -0.00392 -0.00392 -1.91548 D56 -1.82633 -0.00001 0.00000 0.01213 0.01216 -1.81417 D57 -0.03840 0.00003 0.00000 0.02052 0.02053 -0.01787 D58 2.53940 -0.00007 0.00000 0.01094 0.01097 2.55037 D59 1.92926 0.00004 0.00000 -0.00508 -0.00508 1.92418 D60 -2.56599 0.00008 0.00000 0.00331 0.00329 -2.56270 D61 0.01180 -0.00002 0.00000 -0.00627 -0.00627 0.00553 D62 1.88987 -0.00004 0.00000 0.00121 0.00121 1.89108 D63 -2.76419 0.00006 0.00000 -0.00913 -0.00911 -2.77331 D64 -0.10565 0.00001 0.00000 0.00531 0.00532 -0.10033 D65 -1.89501 -0.00001 0.00000 0.00124 0.00124 -1.89377 D66 0.08682 0.00002 0.00000 0.00469 0.00469 0.09152 D67 2.78721 -0.00007 0.00000 -0.00326 -0.00326 2.78395 D68 0.01501 -0.00002 0.00000 -0.00725 -0.00725 0.00776 D69 2.19641 -0.00002 0.00000 -0.00736 -0.00736 2.18905 D70 -2.07238 -0.00003 0.00000 -0.00780 -0.00780 -2.08018 D71 -2.16578 0.00000 0.00000 -0.00728 -0.00728 -2.17306 D72 0.01562 -0.00001 0.00000 -0.00739 -0.00739 0.00822 D73 2.03002 -0.00002 0.00000 -0.00783 -0.00783 2.02219 D74 2.10398 0.00000 0.00000 -0.00734 -0.00734 2.09664 D75 -1.99781 0.00000 0.00000 -0.00745 -0.00745 -2.00526 D76 0.01659 -0.00001 0.00000 -0.00789 -0.00789 0.00870 D77 0.15575 0.00002 0.00000 -0.00237 -0.00237 0.15338 D78 2.17847 0.00002 0.00000 -0.00228 -0.00228 2.17618 D79 -1.88496 -0.00001 0.00000 -0.00287 -0.00287 -1.88783 D80 -0.14877 -0.00003 0.00000 -0.00134 -0.00134 -0.15011 D81 -2.17168 -0.00003 0.00000 -0.00131 -0.00131 -2.17299 D82 1.89388 0.00000 0.00000 -0.00188 -0.00188 1.89200 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.015540 0.001800 NO RMS Displacement 0.003724 0.001200 NO Predicted change in Energy=-5.222627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582886 0.664604 1.473328 2 6 0 -0.962420 1.357949 0.331272 3 6 0 -1.016330 -1.354028 0.254640 4 6 0 -0.609300 -0.742528 1.432063 5 1 0 -0.109415 1.177336 2.305272 6 1 0 -0.154856 -1.319858 2.231968 7 6 0 0.629094 0.719019 -0.935573 8 1 0 0.313477 1.458385 -1.647123 9 6 0 0.612822 -0.679472 -0.979829 10 1 0 0.269501 -1.369228 -1.726387 11 1 0 -0.879395 -2.425771 0.118599 12 1 0 -0.791096 2.431602 0.262188 13 6 0 -2.094744 -0.723064 -0.592828 14 1 0 -2.036765 -1.077319 -1.638696 15 1 0 -3.075316 -1.083931 -0.214335 16 6 0 -2.068295 0.818513 -0.544756 17 1 0 -2.005607 1.235210 -1.566951 18 1 0 -3.032858 1.188200 -0.135028 19 8 0 1.765684 1.146696 -0.214444 20 8 0 1.732362 -1.180594 -0.283310 21 6 0 2.405411 -0.042714 0.320626 22 1 0 3.449863 -0.047688 -0.015325 23 1 0 2.242372 -0.073252 1.405873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388908 0.000000 3 C 2.397488 2.713595 0.000000 4 C 1.407985 2.397590 1.387779 0.000000 5 H 1.085909 2.157988 3.381626 2.167546 0.000000 6 H 2.167218 3.381634 2.157112 1.086129 2.498683 7 C 2.697158 2.132145 2.901991 3.045561 3.355373 8 H 3.342270 2.356278 3.646197 3.895757 3.984877 9 C 3.042078 2.889889 2.152458 2.704586 3.842037 10 H 3.886028 3.631677 2.361791 3.337791 4.783601 11 H 3.387274 3.790601 1.088986 2.152079 4.284482 12 H 2.152323 1.089429 3.792332 3.387737 2.492401 13 C 2.912103 2.542978 1.509734 2.511396 3.994001 14 H 3.851332 3.311423 2.168543 3.402838 4.934879 15 H 3.481061 3.274873 2.128923 2.984697 4.500924 16 C 2.510536 1.510423 2.542755 2.910898 3.476870 17 H 3.404853 2.169460 3.316778 3.854246 4.311961 18 H 2.977133 2.129076 3.268202 3.472336 3.808110 19 O 2.932024 2.790158 3.770048 3.452637 3.141003 20 O 3.442515 3.752833 2.806203 2.935607 3.956354 21 C 3.280082 3.647499 3.664998 3.288391 3.428074 22 H 4.357351 4.643725 4.661146 4.365151 4.422026 23 H 2.920798 3.670666 3.685765 2.929274 2.811368 6 7 8 9 10 6 H 0.000000 7 C 3.847715 0.000000 8 H 4.794300 1.073582 0.000000 9 C 3.363787 1.399286 2.259495 0.000000 10 H 3.981343 2.261740 2.829065 1.072838 0.000000 11 H 2.492856 3.643696 4.430279 2.546137 2.416654 12 H 4.284657 2.526759 2.410954 3.632131 4.418778 13 C 3.478334 3.101027 3.416106 2.735431 2.700395 14 H 4.310736 3.290595 3.457383 2.759112 2.326319 15 H 3.816955 4.182519 4.472154 3.788394 3.681778 16 C 3.993003 2.727370 2.701386 3.101877 3.412880 17 H 4.938162 2.758032 2.331176 3.296497 3.461882 18 H 4.491761 3.777683 3.682035 4.182447 4.469723 19 O 3.969546 1.412363 2.063643 2.291243 3.294602 20 O 3.147636 2.291545 3.292025 1.410543 2.063496 21 C 3.440827 2.305119 3.240605 2.304348 3.242224 22 H 4.434269 3.064544 3.842907 3.062388 3.845634 23 H 2.825448 2.951733 3.922668 2.952035 3.922094 11 12 13 14 15 11 H 0.000000 12 H 4.860297 0.000000 13 C 2.209618 3.518873 0.000000 14 H 2.499183 4.180619 1.105757 0.000000 15 H 2.594889 4.219443 1.111307 1.762792 0.000000 16 C 3.518366 2.210079 1.542554 2.189037 2.177742 17 H 4.184760 2.500428 2.188995 2.313852 2.890028 18 H 4.214559 2.594094 2.177744 2.895824 2.273910 19 O 4.457564 2.900911 4.306052 4.629617 5.330194 20 O 2.921176 4.439974 3.866766 4.006751 4.809144 21 C 4.063216 4.042686 4.642055 4.964099 5.604345 22 H 4.941223 4.920328 5.615364 5.813653 6.609944 23 H 4.115440 4.096857 4.819506 5.346827 5.650163 16 17 18 19 20 16 C 0.000000 17 H 1.105645 0.000000 18 H 1.111272 1.762912 0.000000 19 O 3.862150 4.007461 4.799378 0.000000 20 O 4.302300 4.632090 5.323579 2.328547 0.000000 21 C 4.637310 4.965190 5.594420 1.452669 1.453446 22 H 5.610764 5.815111 6.600561 2.074285 2.074874 23 H 4.814774 5.347437 5.638588 2.083491 2.083184 21 22 23 21 C 0.000000 22 H 1.097163 0.000000 23 H 1.097850 1.865072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595111 0.692538 1.456707 2 6 0 -0.979734 1.354718 0.297980 3 6 0 -1.001794 -1.358752 0.284203 4 6 0 -0.604995 -0.715385 1.448059 5 1 0 -0.129823 1.229939 2.277625 6 1 0 -0.145929 -1.268644 2.262208 7 6 0 0.622420 0.705294 -0.949975 8 1 0 0.300050 1.424210 -1.679231 9 6 0 0.622585 -0.693942 -0.961790 10 1 0 0.289281 -1.404801 -1.692933 11 1 0 -0.852007 -2.431682 0.173399 12 1 0 -0.820773 2.428416 0.204389 13 6 0 -2.085287 -0.760298 -0.580199 14 1 0 -2.020455 -1.138003 -1.617422 15 1 0 -3.062563 -1.123766 -0.195717 16 6 0 -2.076955 0.782184 -0.567865 17 1 0 -2.016472 1.175774 -1.599310 18 1 0 -3.046829 1.149934 -0.169081 19 8 0 1.752060 1.162875 -0.236320 20 8 0 1.746079 -1.165616 -0.251216 21 6 0 2.404228 -0.006224 0.327709 22 1 0 3.449538 -0.006738 -0.005599 23 1 0 2.238731 -0.013501 1.412989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534409 1.0814390 0.9942407 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 382.1423113032 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003929 0.000088 -0.001703 Ang= 0.49 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) = -0.615144361035E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9998 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 -0.000041842 0.000107560 -0.000091370 2 6 -0.000128225 -0.000011054 0.000227406 3 6 0.000049731 0.000062309 0.000045824 4 6 -0.000026349 -0.000084019 -0.000034651 5 1 -0.000000219 0.000000697 -0.000002298 6 1 -0.000001611 -0.000000672 -0.000003122 7 6 0.000172861 -0.000082998 -0.000117660 8 1 0.000005963 -0.000000399 0.000003451 9 6 -0.000036372 0.000061986 0.000021295 10 1 0.000018975 -0.000003927 -0.000028201 11 1 -0.000012348 -0.000016316 0.000017679 12 1 0.000006194 -0.000003881 0.000000234 13 6 -0.000016568 -0.000005997 -0.000014626 14 1 -0.000009850 -0.000001523 -0.000001095 15 1 0.000003909 0.000003415 0.000009611 16 6 0.000014939 -0.000000186 -0.000003800 17 1 0.000003106 0.000002495 -0.000000061 18 1 -0.000001252 -0.000002600 -0.000001912 19 8 -0.000033135 0.000001619 -0.000032805 20 8 0.000027160 -0.000011815 -0.000001259 21 6 0.000006777 -0.000015706 0.000002789 22 1 0.000002665 -0.000001217 0.000004381 23 1 -0.000004512 0.000002232 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227406 RMS 0.000049640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178064 RMS 0.000020038 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 --- -0.08316 0.00122 0.00250 0.00394 0.00508 Eigenvalues --- 0.01061 0.01179 0.01332 0.01715 0.01916 Eigenvalues --- 0.02234 0.02357 0.02482 0.02912 0.02944 Eigenvalues --- 0.03034 0.03239 0.03287 0.03691 0.03935 Eigenvalues --- 0.04633 0.04694 0.05598 0.05672 0.05893 Eigenvalues --- 0.06629 0.06670 0.06866 0.07135 0.07199 Eigenvalues --- 0.07815 0.08534 0.08903 0.09349 0.10293 Eigenvalues --- 0.10397 0.10607 0.11374 0.14430 0.20188 Eigenvalues --- 0.23781 0.24394 0.24615 0.25130 0.25198 Eigenvalues --- 0.25210 0.26365 0.26410 0.26792 0.26836 Eigenvalues --- 0.27007 0.27632 0.28256 0.31209 0.32393 Eigenvalues --- 0.32639 0.34245 0.35300 0.37988 0.42072 Eigenvalues --- 0.51054 0.52815 0.58554 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R2 1 -0.60006 -0.56771 -0.15280 0.14773 -0.14701 R13 R1 R7 D63 D67 1 0.14550 0.13165 0.12382 0.12231 -0.11403 RFO step: Lambda0=3.064640882D-07 Lambda=-4.02688748D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293306 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62466 -0.00011 0.00000 -0.00081 -0.00081 2.62385 R2 2.66071 0.00005 0.00000 -0.00013 -0.00013 2.66058 R3 2.05207 0.00000 0.00000 0.00016 0.00016 2.05223 R4 4.02917 0.00018 0.00000 0.01469 0.01469 4.04386 R5 2.05872 0.00000 0.00000 -0.00032 -0.00032 2.05840 R6 2.85429 -0.00001 0.00000 -0.00049 -0.00049 2.85379 R7 2.62252 -0.00006 0.00000 0.00095 0.00096 2.62348 R8 4.06756 0.00004 0.00000 -0.01707 -0.01707 4.05048 R9 2.05789 0.00001 0.00000 0.00037 0.00037 2.05825 R10 2.85298 0.00001 0.00000 0.00058 0.00058 2.85356 R11 2.05249 0.00000 0.00000 -0.00018 -0.00018 2.05231 R12 2.02878 0.00000 0.00000 -0.00053 -0.00053 2.02824 R13 2.64427 -0.00004 0.00000 0.00017 0.00017 2.64443 R14 2.66898 -0.00003 0.00000 -0.00139 -0.00139 2.66759 R15 2.02737 0.00002 0.00000 0.00062 0.00062 2.02799 R16 2.66554 0.00002 0.00000 0.00142 0.00142 2.66696 R17 2.08958 0.00000 0.00000 -0.00010 -0.00010 2.08947 R18 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10003 R19 2.91500 -0.00001 0.00000 0.00002 0.00003 2.91503 R20 2.08937 0.00000 0.00000 0.00006 0.00006 2.08943 R21 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 R22 2.74515 0.00001 0.00000 0.00060 0.00060 2.74574 R23 2.74662 -0.00001 0.00000 -0.00060 -0.00060 2.74601 R24 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07332 R25 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 A1 2.05972 0.00001 0.00000 0.00036 0.00036 2.06008 A2 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10992 A3 2.09730 0.00000 0.00000 -0.00023 -0.00023 2.09707 A4 1.70621 0.00000 0.00000 -0.00302 -0.00302 1.70319 A5 2.09571 0.00000 0.00000 0.00067 0.00066 2.09638 A6 2.09289 0.00001 0.00000 0.00120 0.00119 2.09407 A7 1.71152 0.00000 0.00000 0.00056 0.00056 1.71208 A8 1.66582 -0.00001 0.00000 -0.00275 -0.00275 1.66307 A9 2.01566 0.00000 0.00000 0.00034 0.00034 2.01600 A10 1.69764 0.00002 0.00000 0.00406 0.00406 1.70170 A11 2.09759 0.00000 0.00000 -0.00088 -0.00088 2.09670 A12 2.09624 -0.00001 0.00000 -0.00147 -0.00149 2.09475 A13 1.71288 -0.00001 0.00000 -0.00067 -0.00067 1.71221 A14 1.65864 0.00001 0.00000 0.00308 0.00308 1.66173 A15 2.01641 0.00000 0.00000 -0.00029 -0.00029 2.01611 A16 2.06092 0.00000 0.00000 -0.00061 -0.00061 2.06031 A17 2.09647 0.00001 0.00000 0.00046 0.00046 2.09692 A18 2.10987 0.00000 0.00000 0.00002 0.00002 2.10989 A19 1.53877 0.00002 0.00000 -0.00416 -0.00416 1.53462 A20 1.88558 -0.00002 0.00000 -0.00241 -0.00241 1.88316 A21 1.77887 0.00000 0.00000 -0.00003 -0.00002 1.77885 A22 2.29684 0.00000 0.00000 0.00206 0.00205 2.29889 A23 1.94598 -0.00001 0.00000 0.00101 0.00100 1.94698 A24 1.90513 0.00001 0.00000 0.00084 0.00084 1.90597 A25 1.87955 0.00001 0.00000 0.00242 0.00242 1.88197 A26 1.52618 0.00001 0.00000 0.00611 0.00612 1.53230 A27 1.77848 0.00000 0.00000 0.00037 0.00037 1.77885 A28 2.30271 0.00000 0.00000 -0.00271 -0.00274 2.29997 A29 1.90733 0.00000 0.00000 -0.00093 -0.00094 1.90639 A30 1.94894 -0.00001 0.00000 -0.00139 -0.00141 1.94753 A31 1.93862 0.00000 0.00000 0.00027 0.00027 1.93889 A32 1.87904 0.00000 0.00000 -0.00022 -0.00021 1.87882 A33 1.96918 -0.00001 0.00000 -0.00029 -0.00029 1.96888 A34 1.83835 0.00000 0.00000 0.00016 0.00016 1.83851 A35 1.92703 0.00001 0.00000 0.00011 0.00011 1.92714 A36 1.90607 -0.00001 0.00000 -0.00002 -0.00002 1.90605 A37 1.96876 0.00000 0.00000 0.00004 0.00004 1.96881 A38 1.93917 0.00000 0.00000 -0.00014 -0.00014 1.93903 A39 1.87848 -0.00001 0.00000 0.00018 0.00018 1.87866 A40 1.92709 0.00000 0.00000 0.00007 0.00008 1.92717 A41 1.90611 0.00000 0.00000 -0.00007 -0.00007 1.90604 A42 1.83870 0.00000 0.00000 -0.00010 -0.00010 1.83860 A43 1.86976 0.00001 0.00000 0.00003 0.00003 1.86979 A44 1.86982 -0.00001 0.00000 -0.00003 -0.00003 1.86979 A45 1.85879 -0.00001 0.00000 -0.00006 -0.00006 1.85873 A46 1.88615 0.00000 0.00000 -0.00002 -0.00002 1.88612 A47 1.89809 0.00000 0.00000 -0.00055 -0.00055 1.89754 A48 1.88603 0.00000 0.00000 0.00007 0.00008 1.88611 A49 1.89674 0.00000 0.00000 0.00055 0.00055 1.89729 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 D1 -1.13874 0.00001 0.00000 0.00223 0.00223 -1.13651 D2 -2.95446 0.00000 0.00000 0.00328 0.00328 -2.95118 D3 0.62207 0.00000 0.00000 -0.00257 -0.00257 0.61949 D4 1.81057 0.00001 0.00000 0.00283 0.00283 1.81341 D5 -0.00515 0.00000 0.00000 0.00388 0.00388 -0.00127 D6 -2.71181 0.00000 0.00000 -0.00197 -0.00197 -2.71378 D7 -0.00308 0.00000 0.00000 0.00259 0.00259 -0.00049 D8 2.94939 0.00001 0.00000 0.00179 0.00179 2.95118 D9 -2.95383 0.00000 0.00000 0.00196 0.00196 -2.95187 D10 -0.00137 0.00001 0.00000 0.00117 0.00117 -0.00020 D11 -2.95658 0.00000 0.00000 0.00173 0.00173 -2.95484 D12 0.99687 0.00000 0.00000 0.00187 0.00187 0.99874 D13 -1.00897 0.00000 0.00000 0.00187 0.00187 -1.00711 D14 -0.82703 0.00000 0.00000 0.00180 0.00180 -0.82523 D15 3.12641 0.00000 0.00000 0.00194 0.00194 3.12835 D16 1.12057 0.00000 0.00000 0.00194 0.00194 1.12251 D17 1.21064 0.00000 0.00000 0.00168 0.00168 1.21232 D18 -1.11910 -0.00001 0.00000 0.00182 0.00182 -1.11728 D19 -3.12494 -0.00001 0.00000 0.00182 0.00182 -3.12313 D20 -0.59474 0.00000 0.00000 0.00451 0.00451 -0.59023 D21 -2.76943 0.00000 0.00000 0.00448 0.00448 -2.76495 D22 1.50908 0.00000 0.00000 0.00457 0.00457 1.51366 D23 1.18895 0.00000 0.00000 -0.00045 -0.00045 1.18850 D24 -0.98574 0.00000 0.00000 -0.00048 -0.00048 -0.98622 D25 -2.99041 0.00000 0.00000 -0.00039 -0.00039 -2.99080 D26 2.96266 0.00000 0.00000 -0.00115 -0.00115 2.96152 D27 0.78797 0.00000 0.00000 -0.00117 -0.00117 0.78680 D28 -1.21670 0.00000 0.00000 -0.00108 -0.00108 -1.21778 D29 1.13412 0.00001 0.00000 0.00165 0.00165 1.13577 D30 -1.81683 0.00001 0.00000 0.00240 0.00240 -1.81443 D31 2.94658 0.00001 0.00000 0.00317 0.00317 2.94975 D32 -0.00437 0.00001 0.00000 0.00392 0.00392 -0.00045 D33 -0.61378 -0.00001 0.00000 -0.00412 -0.00412 -0.61790 D34 2.71846 -0.00001 0.00000 -0.00337 -0.00337 2.71509 D35 -1.00195 0.00001 0.00000 0.00208 0.00208 -0.99986 D36 2.95182 0.00001 0.00000 0.00199 0.00198 2.95381 D37 1.00387 0.00001 0.00000 0.00213 0.00212 1.00600 D38 -3.13162 0.00000 0.00000 0.00215 0.00215 -3.12947 D39 0.82215 0.00000 0.00000 0.00206 0.00205 0.82420 D40 -1.12580 0.00001 0.00000 0.00219 0.00219 -1.12361 D41 1.11436 0.00000 0.00000 0.00193 0.00194 1.11629 D42 -1.21506 0.00000 0.00000 0.00184 0.00184 -1.21322 D43 3.12018 0.00001 0.00000 0.00197 0.00198 3.12216 D44 2.75576 0.00001 0.00000 0.00611 0.00611 2.76187 D45 -1.52315 0.00001 0.00000 0.00633 0.00633 -1.51682 D46 0.58126 0.00001 0.00000 0.00598 0.00597 0.58723 D47 0.98578 -0.00001 0.00000 -0.00022 -0.00022 0.98556 D48 2.99006 -0.00001 0.00000 -0.00001 0.00000 2.99005 D49 -1.18872 -0.00002 0.00000 -0.00036 -0.00036 -1.18908 D50 -0.78597 -0.00001 0.00000 -0.00097 -0.00097 -0.78694 D51 1.21831 0.00000 0.00000 -0.00075 -0.00075 1.21755 D52 -2.96047 -0.00001 0.00000 -0.00111 -0.00111 -2.96158 D53 0.00317 0.00000 0.00000 -0.00247 -0.00247 0.00069 D54 1.79947 0.00001 0.00000 0.00732 0.00731 1.80678 D55 -1.91548 0.00000 0.00000 -0.00364 -0.00364 -1.91912 D56 -1.81417 0.00000 0.00000 0.00481 0.00482 -1.80935 D57 -0.01787 0.00001 0.00000 0.01460 0.01460 -0.00327 D58 2.55037 0.00000 0.00000 0.00364 0.00365 2.55402 D59 1.92418 0.00000 0.00000 -0.00328 -0.00328 1.92089 D60 -2.56270 0.00001 0.00000 0.00651 0.00650 -2.55621 D61 0.00553 -0.00001 0.00000 -0.00445 -0.00445 0.00108 D62 1.89108 -0.00002 0.00000 0.00054 0.00054 1.89162 D63 -2.77331 0.00000 0.00000 -0.00381 -0.00381 -2.77712 D64 -0.10033 0.00000 0.00000 0.00295 0.00295 -0.09739 D65 -1.89377 0.00000 0.00000 0.00161 0.00162 -1.89215 D66 0.09152 0.00001 0.00000 0.00416 0.00416 0.09567 D67 2.78395 -0.00001 0.00000 -0.00493 -0.00494 2.77901 D68 0.00776 -0.00001 0.00000 -0.00599 -0.00599 0.00177 D69 2.18905 0.00000 0.00000 -0.00609 -0.00609 2.18296 D70 -2.08018 0.00000 0.00000 -0.00621 -0.00621 -2.08638 D71 -2.17306 -0.00001 0.00000 -0.00622 -0.00622 -2.17928 D72 0.00822 -0.00001 0.00000 -0.00631 -0.00631 0.00191 D73 2.02219 -0.00001 0.00000 -0.00643 -0.00643 2.01575 D74 2.09664 -0.00001 0.00000 -0.00647 -0.00647 2.09017 D75 -2.00526 -0.00001 0.00000 -0.00656 -0.00656 -2.01182 D76 0.00870 -0.00001 0.00000 -0.00668 -0.00668 0.00202 D77 0.15338 0.00000 0.00000 -0.00036 -0.00036 0.15301 D78 2.17618 0.00000 0.00000 -0.00032 -0.00032 2.17586 D79 -1.88783 0.00000 0.00000 -0.00070 -0.00070 -1.88852 D80 -0.15011 0.00000 0.00000 -0.00227 -0.00227 -0.15238 D81 -2.17299 0.00000 0.00000 -0.00225 -0.00225 -2.17524 D82 1.89200 -0.00001 0.00000 -0.00267 -0.00267 1.88933 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011834 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-1.860073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584875 0.666958 1.474148 2 6 0 -0.967038 1.360472 0.333593 3 6 0 -1.010787 -1.351211 0.252161 4 6 0 -0.607332 -0.740139 1.431632 5 1 0 -0.112641 1.180097 2.306654 6 1 0 -0.152279 -1.317271 2.231204 7 6 0 0.630912 0.717923 -0.936422 8 1 0 0.313571 1.458846 -1.645153 9 6 0 0.610472 -0.680650 -0.979149 10 1 0 0.270229 -1.368158 -1.729653 11 1 0 -0.873133 -2.423154 0.116869 12 1 0 -0.796231 2.433990 0.263821 13 6 0 -2.093395 -0.722749 -0.592360 14 1 0 -2.038438 -1.077444 -1.638184 15 1 0 -3.071913 -1.085136 -0.210075 16 6 0 -2.069459 0.818906 -0.545020 17 1 0 -2.004510 1.235256 -1.567250 18 1 0 -3.035836 1.187253 -0.138330 19 8 0 1.766599 1.143863 -0.214287 20 8 0 1.731394 -1.183306 -0.284440 21 6 0 2.405032 -0.046736 0.320539 22 1 0 3.449683 -0.052422 -0.014746 23 1 0 2.241279 -0.077116 1.405690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388480 0.000000 3 C 2.397428 2.713259 0.000000 4 C 1.407919 2.397425 1.388286 0.000000 5 H 1.085994 2.157661 3.381587 2.167416 0.000000 6 H 2.167357 3.381578 2.157499 1.086034 2.498821 7 C 2.700292 2.139919 2.896415 3.044154 3.359169 8 H 3.341306 2.359041 3.640075 3.892327 3.984488 9 C 3.043611 2.894480 2.143423 2.701565 3.844708 10 H 3.890661 3.637753 2.359847 3.340396 4.788734 11 H 3.387342 3.790991 1.089180 2.152159 4.284498 12 H 2.152200 1.089258 3.791295 3.387412 2.492531 13 C 2.911593 2.542810 1.510039 2.511021 3.993556 14 H 3.852583 3.313494 2.168967 3.403764 4.936287 15 H 3.477326 3.272166 2.129013 2.981339 4.496943 16 C 2.510800 1.510162 2.542772 2.911287 3.477304 17 H 3.404178 2.169155 3.314748 3.853257 4.311537 18 H 2.979597 2.129000 3.270643 3.475234 3.810914 19 O 2.933884 2.796402 3.762558 3.448777 3.144519 20 O 3.446912 3.759562 2.799230 2.934440 3.962310 21 C 3.283247 3.653938 3.657069 3.284764 3.433431 22 H 4.360272 4.650273 4.653374 4.361690 4.426980 23 H 2.923265 3.675507 3.678299 2.924869 2.816604 6 7 8 9 10 6 H 0.000000 7 C 3.845680 0.000000 8 H 4.790615 1.073300 0.000000 9 C 3.360572 1.399374 2.260344 0.000000 10 H 3.983654 2.260761 2.828599 1.073168 0.000000 11 H 2.492593 3.638397 4.425258 2.537452 2.414526 12 H 4.284534 2.534207 2.413866 3.636588 4.423529 13 C 3.477629 3.100929 3.414852 2.731717 2.701242 14 H 4.311297 3.292604 3.459011 2.758350 2.328696 15 H 3.812872 4.182046 4.471330 3.783523 3.682273 16 C 3.993276 2.730457 2.701601 3.101478 3.414783 17 H 4.937045 2.758809 2.330142 3.294646 3.461009 18 H 4.494689 3.781833 3.682771 4.182296 4.471298 19 O 3.964807 1.411627 2.063464 2.291395 3.293283 20 O 3.145574 2.291465 3.292830 1.411294 2.063447 21 C 3.435802 2.304812 3.241132 2.304665 3.241424 22 H 4.429251 3.064048 3.844133 3.063636 3.844607 23 H 2.819322 2.951416 3.922102 2.951481 3.922016 11 12 13 14 15 11 H 0.000000 12 H 4.859974 0.000000 13 C 2.209846 3.518619 0.000000 14 H 2.499817 4.182208 1.105702 0.000000 15 H 2.594575 4.217529 1.111289 1.762845 0.000000 16 C 3.518557 2.209939 1.542567 2.189089 2.177722 17 H 4.183328 2.499944 2.189086 2.314037 2.892316 18 H 4.216331 2.594592 2.177716 2.893651 2.273807 19 O 4.449883 2.908799 4.304269 4.630334 5.327255 20 O 2.912358 4.446831 3.864704 4.006927 4.804885 21 C 4.054035 4.050346 4.639636 4.964210 5.599710 22 H 4.931980 4.928248 5.613260 5.814267 6.605745 23 H 4.106642 4.103168 4.816476 5.346195 5.644184 16 17 18 19 20 16 C 0.000000 17 H 1.105676 0.000000 18 H 1.111288 1.762881 0.000000 19 O 3.863978 4.007509 4.803231 0.000000 20 O 4.303863 4.631633 5.326103 2.328492 0.000000 21 C 4.638922 4.965009 5.597886 1.452984 1.453127 22 H 5.612605 5.815205 6.604092 2.074533 2.074645 23 H 4.815661 5.346720 5.641858 2.083371 2.083309 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599387 0.702062 1.453262 2 6 0 -0.988467 1.356289 0.292022 3 6 0 -0.992287 -1.356966 0.289779 4 6 0 -0.601125 -0.705855 1.451839 5 1 0 -0.137048 1.246176 2.271532 6 1 0 -0.139912 -1.252642 2.269015 7 6 0 0.622268 0.700523 -0.954878 8 1 0 0.296100 1.415692 -1.685713 9 6 0 0.622424 -0.698850 -0.956757 10 1 0 0.294384 -1.412905 -1.687650 11 1 0 -0.838577 -2.430259 0.186204 12 1 0 -0.833198 2.429709 0.191307 13 6 0 -2.081610 -0.769422 -0.575314 14 1 0 -2.018538 -1.153647 -1.610191 15 1 0 -3.055785 -1.134854 -0.184923 16 6 0 -2.080377 0.773143 -0.572999 17 1 0 -2.018668 1.160387 -1.606804 18 1 0 -3.053178 1.138945 -0.179541 19 8 0 1.749572 1.164026 -0.242810 20 8 0 1.748634 -1.164465 -0.244996 21 6 0 2.403865 -0.000931 0.328100 22 1 0 3.449423 -0.001029 -0.004398 23 1 0 2.237537 -0.002028 1.413283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534085 1.0815388 0.9943848 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 382.1489058293 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003056 0.000035 -0.001298 Ang= 0.38 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) = -0.615375779745E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 0.000026248 -0.000090817 0.000042989 2 6 0.000037797 0.000010732 -0.000090825 3 6 0.000074778 0.000004264 -0.000118985 4 6 0.000025638 0.000084474 0.000057886 5 1 -0.000007162 0.000000295 0.000003362 6 1 -0.000008078 -0.000000206 0.000003603 7 6 -0.000041214 0.000110109 0.000045098 8 1 -0.000002467 0.000002754 -0.000009381 9 6 -0.000096028 -0.000109243 0.000069356 10 1 0.000006712 -0.000001972 -0.000020555 11 1 -0.000013079 -0.000010392 0.000010492 12 1 -0.000004442 0.000004054 0.000002625 13 6 -0.000020679 0.000000398 0.000001900 14 1 -0.000001322 0.000001044 0.000000411 15 1 -0.000000653 0.000001112 0.000000480 16 6 -0.000009775 -0.000001869 0.000003002 17 1 0.000004122 -0.000001289 0.000000787 18 1 -0.000002345 0.000000001 -0.000004425 19 8 0.000006404 0.000002434 -0.000002078 20 8 0.000021124 -0.000003470 0.000000342 21 6 0.000003528 -0.000002873 0.000003788 22 1 0.000000211 -0.000000084 -0.000000372 23 1 0.000000681 0.000000541 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118985 RMS 0.000037221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077486 RMS 0.000014047 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 --- -0.08468 0.00117 0.00228 0.00394 0.00509 Eigenvalues --- 0.01061 0.01180 0.01330 0.01714 0.01916 Eigenvalues --- 0.02236 0.02357 0.02482 0.02912 0.02944 Eigenvalues --- 0.03034 0.03242 0.03287 0.03691 0.03944 Eigenvalues --- 0.04634 0.04695 0.05600 0.05671 0.05915 Eigenvalues --- 0.06629 0.06669 0.06868 0.07135 0.07204 Eigenvalues --- 0.07814 0.08534 0.08903 0.09348 0.10293 Eigenvalues --- 0.10397 0.10607 0.11373 0.14429 0.20186 Eigenvalues --- 0.23781 0.24394 0.24615 0.25130 0.25198 Eigenvalues --- 0.25210 0.26365 0.26410 0.26792 0.26836 Eigenvalues --- 0.27007 0.27632 0.28256 0.31209 0.32391 Eigenvalues --- 0.32638 0.34244 0.35291 0.37983 0.42068 Eigenvalues --- 0.51051 0.52812 0.58545 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R2 1 -0.58783 -0.57981 0.15234 -0.14884 -0.14772 R13 R1 R7 D63 D67 1 0.14613 0.13180 0.12521 0.11806 -0.11795 RFO step: Lambda0=2.030158390D-07 Lambda=-2.21932730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063114 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62385 0.00006 0.00000 -0.00025 -0.00025 2.62360 R2 2.66058 -0.00006 0.00000 0.00005 0.00005 2.66063 R3 2.05223 0.00000 0.00000 0.00004 0.00004 2.05227 R4 4.04386 -0.00006 0.00000 0.00398 0.00398 4.04784 R5 2.05840 0.00000 0.00000 -0.00007 -0.00007 2.05833 R6 2.85379 0.00001 0.00000 -0.00012 -0.00012 2.85367 R7 2.62348 0.00007 0.00000 0.00011 0.00011 2.62359 R8 4.05048 -0.00008 0.00000 -0.00250 -0.00250 4.04798 R9 2.05825 0.00001 0.00000 0.00008 0.00008 2.05834 R10 2.85356 0.00002 0.00000 0.00012 0.00012 2.85368 R11 2.05231 0.00000 0.00000 -0.00003 -0.00003 2.05227 R12 2.02824 0.00001 0.00000 -0.00012 -0.00012 2.02812 R13 2.64443 0.00008 0.00000 -0.00004 -0.00004 2.64439 R14 2.66759 0.00000 0.00000 -0.00032 -0.00032 2.66726 R15 2.02799 0.00001 0.00000 0.00013 0.00013 2.02812 R16 2.66696 0.00002 0.00000 0.00030 0.00030 2.66726 R17 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08946 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R20 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R21 2.10003 0.00000 0.00000 0.00001 0.00001 2.10004 R22 2.74574 0.00001 0.00000 0.00015 0.00015 2.74589 R23 2.74601 0.00001 0.00000 -0.00012 -0.00012 2.74590 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06008 0.00000 0.00000 0.00017 0.00017 2.06024 A2 2.10992 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09707 0.00000 0.00000 -0.00011 -0.00011 2.09696 A4 1.70319 0.00000 0.00000 -0.00091 -0.00091 1.70228 A5 2.09638 0.00000 0.00000 0.00018 0.00018 2.09656 A6 2.09407 0.00000 0.00000 0.00040 0.00040 2.09447 A7 1.71208 0.00000 0.00000 0.00015 0.00015 1.71223 A8 1.66307 0.00000 0.00000 -0.00074 -0.00074 1.66233 A9 2.01600 0.00000 0.00000 0.00004 0.00004 2.01604 A10 1.70170 0.00000 0.00000 0.00051 0.00051 1.70221 A11 2.09670 0.00000 0.00000 -0.00015 -0.00015 2.09655 A12 2.09475 0.00000 0.00000 -0.00022 -0.00022 2.09453 A13 1.71221 0.00000 0.00000 0.00013 0.00013 1.71234 A14 1.66173 0.00000 0.00000 0.00053 0.00053 1.66225 A15 2.01611 0.00000 0.00000 -0.00010 -0.00010 2.01601 A16 2.06031 0.00000 0.00000 -0.00005 -0.00005 2.06026 A17 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A18 2.10989 0.00000 0.00000 0.00002 0.00002 2.10991 A19 1.53462 0.00000 0.00000 -0.00143 -0.00143 1.53319 A20 1.88316 -0.00001 0.00000 -0.00061 -0.00061 1.88256 A21 1.77885 0.00001 0.00000 -0.00003 -0.00003 1.77883 A22 2.29889 0.00000 0.00000 0.00064 0.00064 2.29953 A23 1.94698 0.00000 0.00000 0.00034 0.00034 1.94732 A24 1.90597 -0.00001 0.00000 0.00023 0.00023 1.90620 A25 1.88197 0.00000 0.00000 0.00057 0.00057 1.88253 A26 1.53230 0.00000 0.00000 0.00074 0.00074 1.53304 A27 1.77885 0.00001 0.00000 0.00006 0.00006 1.77891 A28 2.29997 0.00000 0.00000 -0.00040 -0.00040 2.29956 A29 1.90639 -0.00001 0.00000 -0.00019 -0.00019 1.90620 A30 1.94753 0.00001 0.00000 -0.00019 -0.00019 1.94734 A31 1.93889 0.00000 0.00000 0.00003 0.00003 1.93893 A32 1.87882 0.00000 0.00000 -0.00006 -0.00006 1.87876 A33 1.96888 0.00000 0.00000 0.00002 0.00002 1.96890 A34 1.83851 0.00000 0.00000 0.00003 0.00003 1.83855 A35 1.92714 0.00000 0.00000 -0.00002 -0.00002 1.92712 A36 1.90605 0.00000 0.00000 0.00001 0.00001 1.90606 A37 1.96881 0.00000 0.00000 0.00009 0.00009 1.96889 A38 1.93903 0.00000 0.00000 -0.00008 -0.00008 1.93896 A39 1.87866 0.00000 0.00000 0.00006 0.00006 1.87872 A40 1.92717 0.00000 0.00000 -0.00004 -0.00003 1.92713 A41 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A42 1.83860 0.00000 0.00000 -0.00004 -0.00004 1.83856 A43 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A44 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85873 0.00001 0.00000 0.00000 0.00000 1.85873 A46 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A47 1.89754 0.00000 0.00000 -0.00013 -0.00013 1.89742 A48 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A49 1.89729 0.00000 0.00000 0.00012 0.00012 1.89741 A50 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 -1.13651 0.00000 0.00000 0.00022 0.00022 -1.13628 D2 -2.95118 0.00000 0.00000 0.00057 0.00057 -2.95061 D3 0.61949 0.00000 0.00000 -0.00111 -0.00111 0.61839 D4 1.81341 0.00000 0.00000 0.00052 0.00052 1.81392 D5 -0.00127 0.00000 0.00000 0.00086 0.00086 -0.00041 D6 -2.71378 0.00001 0.00000 -0.00081 -0.00081 -2.71459 D7 -0.00049 0.00000 0.00000 0.00052 0.00052 0.00002 D8 2.95118 0.00001 0.00000 0.00054 0.00054 2.95172 D9 -2.95187 0.00000 0.00000 0.00021 0.00021 -2.95166 D10 -0.00020 0.00000 0.00000 0.00023 0.00023 0.00003 D11 -2.95484 0.00000 0.00000 0.00043 0.00043 -2.95441 D12 0.99874 0.00000 0.00000 0.00048 0.00048 0.99922 D13 -1.00711 0.00000 0.00000 0.00047 0.00047 -1.00664 D14 -0.82523 0.00000 0.00000 0.00043 0.00043 -0.82480 D15 3.12835 0.00000 0.00000 0.00048 0.00048 3.12883 D16 1.12251 0.00001 0.00000 0.00047 0.00047 1.12298 D17 1.21232 0.00000 0.00000 0.00035 0.00035 1.21267 D18 -1.11728 0.00000 0.00000 0.00040 0.00040 -1.11688 D19 -3.12313 0.00001 0.00000 0.00039 0.00039 -3.12274 D20 -0.59023 0.00000 0.00000 0.00165 0.00165 -0.58859 D21 -2.76495 0.00000 0.00000 0.00169 0.00169 -2.76326 D22 1.51366 0.00000 0.00000 0.00174 0.00174 1.51540 D23 1.18850 0.00000 0.00000 0.00022 0.00022 1.18871 D24 -0.98622 0.00000 0.00000 0.00026 0.00026 -0.98596 D25 -2.99080 0.00000 0.00000 0.00032 0.00032 -2.99048 D26 2.96152 0.00000 0.00000 0.00002 0.00002 2.96153 D27 0.78680 0.00000 0.00000 0.00006 0.00006 0.78686 D28 -1.21778 0.00000 0.00000 0.00012 0.00012 -1.21766 D29 1.13577 0.00000 0.00000 0.00049 0.00049 1.13626 D30 -1.81443 0.00000 0.00000 0.00047 0.00047 -1.81396 D31 2.94975 0.00001 0.00000 0.00092 0.00092 2.95067 D32 -0.00045 0.00000 0.00000 0.00090 0.00090 0.00045 D33 -0.61790 0.00000 0.00000 -0.00039 -0.00039 -0.61829 D34 2.71509 -0.00001 0.00000 -0.00041 -0.00041 2.71468 D35 -0.99986 0.00000 0.00000 0.00041 0.00041 -0.99946 D36 2.95381 0.00000 0.00000 0.00040 0.00040 2.95420 D37 1.00600 0.00000 0.00000 0.00043 0.00043 1.00643 D38 -3.12947 0.00000 0.00000 0.00041 0.00041 -3.12907 D39 0.82420 0.00000 0.00000 0.00040 0.00040 0.82459 D40 -1.12361 0.00000 0.00000 0.00043 0.00043 -1.12318 D41 1.11629 0.00000 0.00000 0.00038 0.00038 1.11668 D42 -1.21322 0.00000 0.00000 0.00037 0.00037 -1.21285 D43 3.12216 -0.00001 0.00000 0.00041 0.00041 3.12257 D44 2.76187 0.00000 0.00000 0.00097 0.00097 2.76284 D45 -1.51682 0.00000 0.00000 0.00099 0.00099 -1.51583 D46 0.58723 0.00000 0.00000 0.00096 0.00096 0.58820 D47 0.98556 0.00000 0.00000 0.00010 0.00010 0.98566 D48 2.99005 0.00000 0.00000 0.00012 0.00012 2.99017 D49 -1.18908 0.00000 0.00000 0.00009 0.00009 -1.18899 D50 -0.78694 -0.00001 0.00000 -0.00029 -0.00029 -0.78724 D51 1.21755 -0.00001 0.00000 -0.00027 -0.00027 1.21728 D52 -2.96158 -0.00001 0.00000 -0.00030 -0.00030 -2.96188 D53 0.00069 0.00000 0.00000 -0.00055 -0.00055 0.00014 D54 1.80678 0.00000 0.00000 0.00087 0.00087 1.80765 D55 -1.91912 -0.00001 0.00000 -0.00080 -0.00080 -1.91993 D56 -1.80935 0.00000 0.00000 0.00177 0.00177 -1.80758 D57 -0.00327 0.00001 0.00000 0.00319 0.00319 -0.00007 D58 2.55402 -0.00001 0.00000 0.00152 0.00152 2.55554 D59 1.92089 0.00001 0.00000 -0.00077 -0.00077 1.92012 D60 -2.55621 0.00001 0.00000 0.00065 0.00065 -2.55556 D61 0.00108 0.00000 0.00000 -0.00102 -0.00102 0.00005 D62 1.89162 0.00000 0.00000 0.00024 0.00024 1.89186 D63 -2.77712 0.00001 0.00000 -0.00127 -0.00127 -2.77838 D64 -0.09739 0.00000 0.00000 0.00085 0.00085 -0.09654 D65 -1.89215 0.00000 0.00000 0.00019 0.00019 -1.89196 D66 0.09567 0.00000 0.00000 0.00078 0.00078 0.09645 D67 2.77901 -0.00001 0.00000 -0.00060 -0.00060 2.77840 D68 0.00177 0.00000 0.00000 -0.00152 -0.00152 0.00025 D69 2.18296 0.00000 0.00000 -0.00158 -0.00158 2.18138 D70 -2.08638 0.00000 0.00000 -0.00165 -0.00165 -2.08803 D71 -2.17928 0.00000 0.00000 -0.00155 -0.00155 -2.18084 D72 0.00191 0.00000 0.00000 -0.00162 -0.00162 0.00029 D73 2.01575 0.00000 0.00000 -0.00169 -0.00169 2.01407 D74 2.09017 0.00000 0.00000 -0.00159 -0.00159 2.08859 D75 -2.01182 0.00000 0.00000 -0.00165 -0.00165 -2.01347 D76 0.00202 0.00000 0.00000 -0.00172 -0.00172 0.00030 D77 0.15301 0.00000 0.00000 -0.00036 -0.00036 0.15266 D78 2.17586 0.00000 0.00000 -0.00035 -0.00035 2.17551 D79 -1.88852 0.00000 0.00000 -0.00044 -0.00044 -1.88896 D80 -0.15238 0.00000 0.00000 -0.00025 -0.00025 -0.15262 D81 -2.17524 0.00000 0.00000 -0.00024 -0.00024 -2.17548 D82 1.88933 0.00000 0.00000 -0.00033 -0.00033 1.88900 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002741 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-9.458532D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585260 0.667403 1.474274 2 6 0 -0.968263 1.361045 0.334241 3 6 0 -1.009917 -1.350774 0.251792 4 6 0 -0.606890 -0.739727 1.431493 5 1 0 -0.113184 1.180567 2.306881 6 1 0 -0.151598 -1.316765 2.230972 7 6 0 0.631529 0.717761 -0.936632 8 1 0 0.313399 1.459195 -1.644375 9 6 0 0.610173 -0.680784 -0.979062 10 1 0 0.270187 -1.367942 -1.730100 11 1 0 -0.872349 -2.422804 0.116747 12 1 0 -0.797682 2.434556 0.264379 13 6 0 -2.093237 -0.722714 -0.592222 14 1 0 -2.038856 -1.077571 -1.638013 15 1 0 -3.071398 -1.085293 -0.209212 16 6 0 -2.069680 0.818949 -0.545194 17 1 0 -2.003822 1.235061 -1.567478 18 1 0 -3.036559 1.187185 -0.139592 19 8 0 1.766914 1.143350 -0.214149 20 8 0 1.731337 -1.183819 -0.284692 21 6 0 2.405179 -0.047537 0.320452 22 1 0 3.449816 -0.053340 -0.014877 23 1 0 2.241462 -0.077934 1.405608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397464 2.713392 0.000000 4 C 1.407947 2.397456 1.388345 0.000000 5 H 1.086015 2.157555 3.381599 2.167390 0.000000 6 H 2.167390 3.381597 2.157550 1.086016 2.498780 7 C 2.701033 2.142024 2.895779 3.044005 3.359936 8 H 3.340733 2.359494 3.639030 3.891421 3.983973 9 C 3.043933 2.895737 2.142097 2.701016 3.845165 10 H 3.891328 3.639042 2.359419 3.340597 4.789477 11 H 3.387430 3.791308 1.089225 2.152156 4.284543 12 H 2.152161 1.089222 3.791296 3.387422 2.492557 13 C 2.911499 2.542823 1.510100 2.510964 3.993481 14 H 3.852818 3.314031 2.169036 3.403899 4.936556 15 H 3.476628 3.271556 2.129016 2.980793 4.496206 16 C 2.510920 1.510097 2.542830 2.911446 3.477496 17 H 3.403940 2.169052 3.314232 3.852925 4.311397 18 H 2.980537 2.128988 3.271345 3.476290 3.812007 19 O 2.934284 2.798092 3.761455 3.448052 3.145115 20 O 3.447842 3.761284 2.798243 2.934249 3.963438 21 C 3.284079 3.655736 3.655957 3.284219 3.434573 22 H 4.361064 4.652074 4.652275 4.361189 4.428099 23 H 2.924141 3.677067 3.677346 2.924337 2.817885 6 7 8 9 10 6 H 0.000000 7 C 3.845296 0.000000 8 H 4.789623 1.073234 0.000000 9 C 3.359923 1.399351 2.260581 0.000000 10 H 3.983794 2.260600 2.828766 1.073236 0.000000 11 H 2.492540 3.637912 4.424643 2.536395 2.414325 12 H 4.284544 2.536229 2.414368 3.637794 4.424622 13 C 3.477540 3.101280 3.414623 2.731269 2.701269 14 H 4.311381 3.293343 3.459527 2.758444 2.329050 15 H 3.812258 4.182321 4.471125 3.782890 3.682279 16 C 3.993421 2.731298 2.701329 3.101459 3.414889 17 H 4.936676 2.758739 2.329305 3.293883 3.460229 18 H 4.495814 3.782922 3.682469 4.182424 4.471348 19 O 3.963770 1.411455 2.063495 2.291420 3.293157 20 O 3.145105 2.291421 3.293146 1.411454 2.063508 21 C 3.434841 2.304729 3.241347 2.304731 3.241361 22 H 4.428347 3.063816 3.844494 3.063806 3.844504 23 H 2.818273 2.951458 3.922064 2.951471 3.922080 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 C 2.209866 3.518606 0.000000 14 H 2.499914 4.182660 1.105694 0.000000 15 H 2.594417 4.217038 1.111287 1.762860 0.000000 16 C 3.518626 2.209881 1.542560 2.189061 2.177719 17 H 4.182920 2.499853 2.189064 2.313973 2.892861 18 H 4.216816 2.594552 2.177716 2.893060 2.273811 19 O 4.448894 2.910902 4.304172 4.630741 5.326925 20 O 2.911257 4.448602 3.864526 4.007134 4.804338 21 C 4.052848 4.052437 4.639459 4.964474 5.599140 22 H 4.930801 4.930400 5.613094 5.814562 6.605219 23 H 4.105533 4.105046 4.816293 5.346403 5.643482 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111291 1.762866 0.000000 19 O 3.864489 4.007288 4.804251 0.000000 20 O 4.304262 4.631192 5.326871 2.328510 0.000000 21 C 4.639451 4.964738 5.598990 1.453064 1.453066 22 H 5.613106 5.814870 6.605113 2.074593 2.074597 23 H 4.816219 5.346553 5.643197 2.083349 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600248 0.703832 1.452576 2 6 0 -0.990495 1.356674 0.291106 3 6 0 -0.990707 -1.356718 0.290892 4 6 0 -0.600374 -0.704114 1.452465 5 1 0 -0.138397 1.249144 2.270352 6 1 0 -0.138648 -1.249637 2.270172 7 6 0 0.622502 0.699677 -0.955836 8 1 0 0.295162 1.414376 -1.686511 9 6 0 0.622518 -0.699674 -0.955856 10 1 0 0.295152 -1.414390 -1.686505 11 1 0 -0.836484 -2.430122 0.188770 12 1 0 -0.836044 2.430055 0.189107 13 6 0 -2.081035 -0.771144 -0.574378 14 1 0 -2.018289 -1.156660 -1.608785 15 1 0 -3.054661 -1.136844 -0.182877 16 6 0 -2.081037 0.771416 -0.574100 17 1 0 -2.018596 1.157312 -1.608380 18 1 0 -3.054551 1.136966 -0.182169 19 8 0 1.749226 1.164258 -0.243893 20 8 0 1.749212 -1.164253 -0.243866 21 6 0 2.403985 0.000006 0.328125 22 1 0 3.449540 -0.000001 -0.004379 23 1 0 2.237656 0.000015 1.413309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533452 1.0814323 0.9942867 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 382.1414385906 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000561 0.000015 -0.000245 Ang= 0.07 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) = -0.615377589878E-02 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9998 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 -0.000000226 0.000007560 -0.000002133 2 6 -0.000003035 0.000000425 0.000006899 3 6 -0.000006255 0.000000817 0.000012116 4 6 -0.000004527 -0.000008891 -0.000005279 5 1 0.000000607 -0.000000007 -0.000000368 6 1 0.000000784 0.000000151 -0.000000352 7 6 0.000005230 -0.000008992 -0.000004735 8 1 -0.000002428 0.000000883 0.000001017 9 6 0.000007502 0.000005151 -0.000005652 10 1 0.000001472 0.000000441 0.000000847 11 1 0.000002351 0.000001550 -0.000001246 12 1 -0.000000578 0.000000978 0.000000343 13 6 0.000001842 -0.000000424 -0.000000667 14 1 -0.000000962 -0.000000264 -0.000000057 15 1 0.000000387 0.000000071 0.000001073 16 6 0.000000034 -0.000000420 -0.000000947 17 1 0.000000688 -0.000000016 -0.000000095 18 1 -0.000000191 0.000000109 -0.000000666 19 8 0.000001214 0.000000183 0.000001532 20 8 -0.000003873 0.000000054 -0.000001866 21 6 0.000000024 0.000000682 0.000000132 22 1 0.000000072 -0.000000069 0.000000088 23 1 -0.000000129 0.000000029 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012116 RMS 0.000003258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007418 RMS 0.000001257 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 --- -0.08393 0.00106 0.00246 0.00394 0.00509 Eigenvalues --- 0.01061 0.01181 0.01332 0.01716 0.01916 Eigenvalues --- 0.02235 0.02357 0.02482 0.02912 0.02944 Eigenvalues --- 0.03034 0.03242 0.03288 0.03691 0.03942 Eigenvalues --- 0.04634 0.04694 0.05600 0.05672 0.05909 Eigenvalues --- 0.06629 0.06669 0.06867 0.07135 0.07202 Eigenvalues --- 0.07814 0.08534 0.08903 0.09348 0.10293 Eigenvalues --- 0.10397 0.10607 0.11373 0.14429 0.20188 Eigenvalues --- 0.23781 0.24394 0.24615 0.25130 0.25198 Eigenvalues --- 0.25210 0.26365 0.26410 0.26792 0.26836 Eigenvalues --- 0.27007 0.27632 0.28256 0.31209 0.32392 Eigenvalues --- 0.32638 0.34244 0.35308 0.37995 0.42075 Eigenvalues --- 0.51052 0.52817 0.58556 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R2 1 -0.59451 -0.57427 0.15036 -0.15012 -0.14703 R13 R1 R7 D63 D67 1 0.14509 0.13179 0.12436 0.11924 -0.11645 RFO step: Lambda0=1.540286829D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011569 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.00000 0.00000 0.00001 0.00001 2.62360 R2 2.66063 0.00001 0.00000 0.00000 0.00000 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04784 0.00001 0.00000 0.00001 0.00001 4.04785 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R6 2.85367 0.00000 0.00000 0.00001 0.00001 2.85368 R7 2.62359 -0.00001 0.00000 0.00001 0.00001 2.62360 R8 4.04798 0.00001 0.00000 -0.00013 -0.00013 4.04785 R9 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R15 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R16 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R17 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74590 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A4 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A5 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A6 2.09447 0.00000 0.00000 0.00002 0.00002 2.09449 A7 1.71223 0.00000 0.00000 0.00005 0.00005 1.71228 A8 1.66233 0.00000 0.00000 -0.00003 -0.00003 1.66230 A9 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A10 1.70221 0.00000 0.00000 0.00006 0.00006 1.70227 A11 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A12 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09449 A13 1.71234 0.00000 0.00000 -0.00008 -0.00008 1.71227 A14 1.66225 0.00000 0.00000 0.00005 0.00005 1.66230 A15 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06024 A17 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A18 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53319 0.00000 0.00000 -0.00004 -0.00004 1.53314 A20 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A21 1.77883 0.00000 0.00000 0.00004 0.00004 1.77887 A22 2.29953 0.00000 0.00000 0.00001 0.00001 2.29953 A23 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A24 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A25 1.88253 0.00000 0.00000 0.00001 0.00001 1.88254 A26 1.53304 0.00000 0.00000 0.00010 0.00010 1.53315 A27 1.77891 0.00000 0.00000 -0.00005 -0.00005 1.77886 A28 2.29956 0.00000 0.00000 -0.00003 -0.00003 2.29953 A29 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A30 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A31 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A32 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A33 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A34 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90606 0.00000 0.00000 0.00000 0.00000 1.90605 A37 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A38 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A39 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A40 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A41 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A42 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86977 0.00000 0.00000 0.00000 0.00000 1.86978 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13628 0.00000 0.00000 0.00003 0.00003 -1.13626 D2 -2.95061 0.00000 0.00000 -0.00001 -0.00001 -2.95063 D3 0.61839 0.00000 0.00000 -0.00001 -0.00001 0.61837 D4 1.81392 0.00000 0.00000 0.00002 0.00002 1.81394 D5 -0.00041 0.00000 0.00000 -0.00003 -0.00003 -0.00043 D6 -2.71459 0.00000 0.00000 -0.00002 -0.00002 -2.71461 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.95172 0.00000 0.00000 -0.00005 -0.00005 2.95167 D9 -2.95166 0.00000 0.00000 -0.00002 -0.00002 -2.95167 D10 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -2.95441 0.00000 0.00000 0.00011 0.00011 -2.95431 D12 0.99922 0.00000 0.00000 0.00012 0.00012 0.99934 D13 -1.00664 0.00000 0.00000 0.00011 0.00011 -1.00653 D14 -0.82480 0.00000 0.00000 0.00011 0.00011 -0.82470 D15 3.12883 0.00000 0.00000 0.00012 0.00012 3.12895 D16 1.12298 0.00000 0.00000 0.00011 0.00011 1.12308 D17 1.21267 0.00000 0.00000 0.00010 0.00010 1.21276 D18 -1.11688 0.00000 0.00000 0.00011 0.00011 -1.11678 D19 -3.12274 0.00000 0.00000 0.00009 0.00009 -3.12265 D20 -0.58859 0.00000 0.00000 0.00017 0.00017 -0.58842 D21 -2.76326 0.00000 0.00000 0.00018 0.00018 -2.76309 D22 1.51540 0.00000 0.00000 0.00018 0.00018 1.51558 D23 1.18871 0.00000 0.00000 0.00013 0.00013 1.18885 D24 -0.98596 0.00000 0.00000 0.00015 0.00015 -0.98582 D25 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99034 D26 2.96153 0.00000 0.00000 0.00017 0.00017 2.96170 D27 0.78686 0.00000 0.00000 0.00018 0.00018 0.78704 D28 -1.21766 0.00000 0.00000 0.00018 0.00018 -1.21748 D29 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D30 -1.81396 0.00000 0.00000 0.00002 0.00002 -1.81394 D31 2.95067 0.00000 0.00000 -0.00005 -0.00005 2.95062 D32 0.00045 0.00000 0.00000 -0.00003 -0.00003 0.00042 D33 -0.61829 0.00000 0.00000 -0.00008 -0.00008 -0.61837 D34 2.71468 0.00000 0.00000 -0.00006 -0.00006 2.71462 D35 -0.99946 0.00000 0.00000 0.00013 0.00013 -0.99933 D36 2.95420 0.00000 0.00000 0.00012 0.00012 2.95432 D37 1.00643 0.00000 0.00000 0.00011 0.00011 1.00654 D38 -3.12907 0.00000 0.00000 0.00013 0.00013 -3.12894 D39 0.82459 0.00000 0.00000 0.00012 0.00012 0.82471 D40 -1.12318 0.00000 0.00000 0.00011 0.00011 -1.12307 D41 1.11668 0.00000 0.00000 0.00011 0.00011 1.11679 D42 -1.21285 0.00000 0.00000 0.00010 0.00010 -1.21275 D43 3.12257 0.00000 0.00000 0.00009 0.00009 3.12266 D44 2.76284 0.00000 0.00000 0.00025 0.00025 2.76309 D45 -1.51583 0.00000 0.00000 0.00025 0.00025 -1.51558 D46 0.58820 0.00000 0.00000 0.00023 0.00023 0.58843 D47 0.98566 0.00000 0.00000 0.00016 0.00016 0.98582 D48 2.99017 0.00000 0.00000 0.00016 0.00016 2.99033 D49 -1.18899 0.00000 0.00000 0.00014 0.00014 -1.18885 D50 -0.78724 0.00000 0.00000 0.00021 0.00021 -0.78702 D51 1.21728 0.00000 0.00000 0.00022 0.00022 1.21750 D52 -2.96188 0.00000 0.00000 0.00020 0.00020 -2.96169 D53 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D54 1.80765 0.00000 0.00000 0.00000 0.00000 1.80764 D55 -1.91993 0.00000 0.00000 -0.00010 -0.00010 -1.92002 D56 -1.80758 0.00000 0.00000 -0.00008 -0.00008 -1.80766 D57 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D58 2.55554 0.00000 0.00000 -0.00003 -0.00003 2.55551 D59 1.92012 0.00000 0.00000 -0.00010 -0.00010 1.92002 D60 -2.55556 0.00000 0.00000 0.00004 0.00004 -2.55552 D61 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 1.89186 0.00000 0.00000 0.00004 0.00004 1.89190 D63 -2.77838 0.00000 0.00000 0.00001 0.00001 -2.77837 D64 -0.09654 0.00000 0.00000 0.00003 0.00003 -0.09651 D65 -1.89196 0.00000 0.00000 0.00007 0.00007 -1.89190 D66 0.09645 0.00000 0.00000 0.00005 0.00005 0.09650 D67 2.77840 0.00000 0.00000 -0.00003 -0.00003 2.77837 D68 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D69 2.18138 0.00000 0.00000 -0.00027 -0.00027 2.18111 D70 -2.08803 0.00000 0.00000 -0.00028 -0.00028 -2.08831 D71 -2.18084 0.00000 0.00000 -0.00028 -0.00028 -2.18111 D72 0.00029 0.00000 0.00000 -0.00030 -0.00030 0.00000 D73 2.01407 0.00000 0.00000 -0.00030 -0.00030 2.01377 D74 2.08859 0.00000 0.00000 -0.00028 -0.00028 2.08830 D75 -2.01347 0.00000 0.00000 -0.00030 -0.00030 -2.01377 D76 0.00030 0.00000 0.00000 -0.00031 -0.00031 0.00000 D77 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D78 2.17551 0.00000 0.00000 0.00000 0.00000 2.17551 D79 -1.88896 0.00000 0.00000 0.00000 0.00000 -1.88896 D80 -0.15262 0.00000 0.00000 -0.00003 -0.00003 -0.15266 D81 -2.17548 0.00000 0.00000 -0.00003 -0.00003 -2.17551 D82 1.88900 0.00000 0.00000 -0.00004 -0.00004 1.88896 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.837379D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.142 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1421 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3994 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4115 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8892 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1469 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5337 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1241 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0045 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1037 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2445 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5105 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5296 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1235 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0078 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.11 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.24 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5088 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1468 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8887 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8451 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8625 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9192 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7532 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5733 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2171 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8612 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8368 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.924 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7553 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2172 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0923 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6448 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8096 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3409 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.416 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2089 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8093 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.094 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6427 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4164 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2085 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3415 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1301 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1302 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4976 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0662 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.714 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0664 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7135 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1043 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0578 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4309 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9302 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0232 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5346 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1209 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1176 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2754 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2511 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6759 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2577 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2688 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3417 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4807 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9928 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9198 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7236 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3234 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8261 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1082 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4916 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.342 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6833 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0835 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7669 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1028 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9324 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0609 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0257 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4254 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5395 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2647 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2633 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6642 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2822 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2458 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3533 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9809 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4911 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9098 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.2992 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8507 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7011 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4742 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3243 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1239 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1053 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7448 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7034 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0081 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5706 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0036 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5666 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0041 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4217 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0148 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.4227 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0031 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3956 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1896 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5312 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.4014 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5263 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1907 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0144 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9838 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6354 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9527 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0168 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3975 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6673 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3633 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0175 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7466 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 124.6475 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -108.2295 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7448 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -124.6456 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 108.2316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585260 0.667403 1.474274 2 6 0 -0.968263 1.361045 0.334241 3 6 0 -1.009917 -1.350774 0.251792 4 6 0 -0.606890 -0.739727 1.431493 5 1 0 -0.113184 1.180567 2.306881 6 1 0 -0.151598 -1.316765 2.230972 7 6 0 0.631529 0.717761 -0.936632 8 1 0 0.313399 1.459195 -1.644375 9 6 0 0.610173 -0.680784 -0.979062 10 1 0 0.270187 -1.367942 -1.730100 11 1 0 -0.872349 -2.422804 0.116747 12 1 0 -0.797682 2.434556 0.264379 13 6 0 -2.093237 -0.722714 -0.592222 14 1 0 -2.038856 -1.077571 -1.638013 15 1 0 -3.071398 -1.085293 -0.209212 16 6 0 -2.069680 0.818949 -0.545194 17 1 0 -2.003822 1.235061 -1.567478 18 1 0 -3.036559 1.187185 -0.139592 19 8 0 1.766914 1.143350 -0.214149 20 8 0 1.731337 -1.183819 -0.284692 21 6 0 2.405179 -0.047537 0.320452 22 1 0 3.449816 -0.053340 -0.014877 23 1 0 2.241462 -0.077934 1.405608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397464 2.713392 0.000000 4 C 1.407947 2.397456 1.388345 0.000000 5 H 1.086015 2.157555 3.381599 2.167390 0.000000 6 H 2.167390 3.381597 2.157550 1.086016 2.498780 7 C 2.701033 2.142024 2.895779 3.044005 3.359936 8 H 3.340733 2.359494 3.639030 3.891421 3.983973 9 C 3.043933 2.895737 2.142097 2.701016 3.845165 10 H 3.891328 3.639042 2.359419 3.340597 4.789477 11 H 3.387430 3.791308 1.089225 2.152156 4.284543 12 H 2.152161 1.089222 3.791296 3.387422 2.492557 13 C 2.911499 2.542823 1.510100 2.510964 3.993481 14 H 3.852818 3.314031 2.169036 3.403899 4.936556 15 H 3.476628 3.271556 2.129016 2.980793 4.496206 16 C 2.510920 1.510097 2.542830 2.911446 3.477496 17 H 3.403940 2.169052 3.314232 3.852925 4.311397 18 H 2.980537 2.128988 3.271345 3.476290 3.812007 19 O 2.934284 2.798092 3.761455 3.448052 3.145115 20 O 3.447842 3.761284 2.798243 2.934249 3.963438 21 C 3.284079 3.655736 3.655957 3.284219 3.434573 22 H 4.361064 4.652074 4.652275 4.361189 4.428099 23 H 2.924141 3.677067 3.677346 2.924337 2.817885 6 7 8 9 10 6 H 0.000000 7 C 3.845296 0.000000 8 H 4.789623 1.073234 0.000000 9 C 3.359923 1.399351 2.260581 0.000000 10 H 3.983794 2.260600 2.828766 1.073236 0.000000 11 H 2.492540 3.637912 4.424643 2.536395 2.414325 12 H 4.284544 2.536229 2.414368 3.637794 4.424622 13 C 3.477540 3.101280 3.414623 2.731269 2.701269 14 H 4.311381 3.293343 3.459527 2.758444 2.329050 15 H 3.812258 4.182321 4.471125 3.782890 3.682279 16 C 3.993421 2.731298 2.701329 3.101459 3.414889 17 H 4.936676 2.758739 2.329305 3.293883 3.460229 18 H 4.495814 3.782922 3.682469 4.182424 4.471348 19 O 3.963770 1.411455 2.063495 2.291420 3.293157 20 O 3.145105 2.291421 3.293146 1.411454 2.063508 21 C 3.434841 2.304729 3.241347 2.304731 3.241361 22 H 4.428347 3.063816 3.844494 3.063806 3.844504 23 H 2.818273 2.951458 3.922064 2.951471 3.922080 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 C 2.209866 3.518606 0.000000 14 H 2.499914 4.182660 1.105694 0.000000 15 H 2.594417 4.217038 1.111287 1.762860 0.000000 16 C 3.518626 2.209881 1.542560 2.189061 2.177719 17 H 4.182920 2.499853 2.189064 2.313973 2.892861 18 H 4.216816 2.594552 2.177716 2.893060 2.273811 19 O 4.448894 2.910902 4.304172 4.630741 5.326925 20 O 2.911257 4.448602 3.864526 4.007134 4.804338 21 C 4.052848 4.052437 4.639459 4.964474 5.599140 22 H 4.930801 4.930400 5.613094 5.814562 6.605219 23 H 4.105533 4.105046 4.816293 5.346403 5.643482 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111291 1.762866 0.000000 19 O 3.864489 4.007288 4.804251 0.000000 20 O 4.304262 4.631192 5.326871 2.328510 0.000000 21 C 4.639451 4.964738 5.598990 1.453064 1.453066 22 H 5.613106 5.814870 6.605113 2.074593 2.074597 23 H 4.816219 5.346553 5.643197 2.083349 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600248 0.703832 1.452576 2 6 0 -0.990495 1.356674 0.291106 3 6 0 -0.990707 -1.356718 0.290892 4 6 0 -0.600374 -0.704114 1.452465 5 1 0 -0.138397 1.249144 2.270352 6 1 0 -0.138648 -1.249637 2.270172 7 6 0 0.622502 0.699677 -0.955836 8 1 0 0.295162 1.414376 -1.686511 9 6 0 0.622518 -0.699674 -0.955856 10 1 0 0.295152 -1.414390 -1.686505 11 1 0 -0.836484 -2.430122 0.188770 12 1 0 -0.836044 2.430055 0.189107 13 6 0 -2.081035 -0.771144 -0.574378 14 1 0 -2.018289 -1.156660 -1.608785 15 1 0 -3.054661 -1.136844 -0.182877 16 6 0 -2.081037 0.771416 -0.574100 17 1 0 -2.018596 1.157312 -1.608380 18 1 0 -3.054551 1.136966 -0.182169 19 8 0 1.749226 1.164258 -0.243893 20 8 0 1.749212 -1.164253 -0.243866 21 6 0 2.403985 0.000006 0.328125 22 1 0 3.449540 -0.000001 -0.004379 23 1 0 2.237656 0.000015 1.413309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533452 1.0814323 0.9942867 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174494 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096638 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096686 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174440 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 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 3.993875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825327 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825326 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867941 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 4.264546 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857824 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264560 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857819 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 6.425878 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425867 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174494 2 C -0.096638 3 C -0.096686 4 C -0.174440 5 H 0.143313 6 H 0.143310 7 C 0.006125 8 H 0.174673 9 C 0.006142 10 H 0.174674 11 H 0.132057 12 H 0.132059 13 C -0.264546 14 H 0.129262 15 H 0.142176 16 C -0.264560 17 H 0.129264 18 H 0.142181 19 O -0.425878 20 O -0.425867 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031181 2 C 0.035422 3 C 0.035371 4 C -0.031130 7 C 0.180797 9 C 0.180816 13 C 0.006891 16 C 0.006885 19 O -0.425878 20 O -0.425867 21 C 0.467873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4154 N-N= 3.821414385906D+02 E-N=-6.880754754049D+02 KE=-3.752890955336D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C9H12O2|ZH3615|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.585260452,0.6674033346,1.474 274287|C,-0.968263431,1.3610451333,0.3342406435|C,-1.0099167715,-1.350 7741276,0.2517922986|C,-0.6068897713,-0.7397270865,1.431492957|H,-0.11 31843036,1.1805669908,2.3068814793|H,-0.1515976525,-1.3167647325,2.230 972195|C,0.6315289683,0.7177608165,-0.9366320717|H,0.3133991018,1.4591 94692,-1.6443754659|C,0.6101732797,-0.6807841317,-0.9790615193|H,0.270 1868814,-1.3679416281,-1.730099847|H,-0.8723488537,-2.4228041718,0.116 7467497|H,-0.7976815977,2.4345560481,0.2643793105|C,-2.0932367747,-0.7 227142417,-0.5922220441|H,-2.0388558615,-1.0775710538,-1.6380127906|H, -3.0713975038,-1.0852925648,-0.2092117114|C,-2.0696795891,0.8189487245 ,-0.5451943719|H,-2.0038217384,1.2350608655,-1.5674779518|H,-3.0365589 62,1.187184992,-0.1395919893|O,1.766913876,1.1433502662,-0.214149381|O ,1.7313374374,-1.1838194957,-0.2846921979|C,2.4051790797,-0.0475372558 ,0.3204524093|H,3.4498158338,-0.0533397148,-0.0148768599|H,2.241461804 8,-0.0779336585,1.4056078718||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0061538|RMSD=2.361e-009|RMSF=3.258e-006|Dipole=-0.454459,0.016694,-0. 3213598|PG=C01 [X(C9H12O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:50:30 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.585260452,0.6674033346,1.474274287 C,0,-0.968263431,1.3610451333,0.3342406435 C,0,-1.0099167715,-1.3507741276,0.2517922986 C,0,-0.6068897713,-0.7397270865,1.431492957 H,0,-0.1131843036,1.1805669908,2.3068814793 H,0,-0.1515976525,-1.3167647325,2.230972195 C,0,0.6315289683,0.7177608165,-0.9366320717 H,0,0.3133991018,1.459194692,-1.6443754659 C,0,0.6101732797,-0.6807841317,-0.9790615193 H,0,0.2701868814,-1.3679416281,-1.730099847 H,0,-0.8723488537,-2.4228041718,0.1167467497 H,0,-0.7976815977,2.4345560481,0.2643793105 C,0,-2.0932367747,-0.7227142417,-0.5922220441 H,0,-2.0388558615,-1.0775710538,-1.6380127906 H,0,-3.0713975038,-1.0852925648,-0.2092117114 C,0,-2.0696795891,0.8189487245,-0.5451943719 H,0,-2.0038217384,1.2350608655,-1.5674779518 H,0,-3.036558962,1.187184992,-0.1395919893 O,0,1.766913876,1.1433502662,-0.214149381 O,0,1.7313374374,-1.1838194957,-0.2846921979 C,0,2.4051790797,-0.0475372558,0.3204524093 H,0,3.4498158338,-0.0533397148,-0.0148768599 H,0,2.2414618048,-0.0779336585,1.4056078718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1421 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0433 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8892 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1469 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5337 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1241 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0045 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1037 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2445 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5105 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5296 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1235 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0078 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.11 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.24 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5088 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.044 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1468 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8887 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8451 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8625 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9192 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7532 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5733 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2171 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8612 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8368 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.924 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7553 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2172 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5744 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0923 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6448 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8096 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3409 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.416 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2089 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8093 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.094 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6427 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4164 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2085 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3415 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1301 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4976 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.714 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7135 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1043 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0578 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4309 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9302 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0232 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5346 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0014 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1209 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1176 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0019 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2754 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2511 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6759 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2577 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2688 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3417 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4807 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9928 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9198 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7236 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3234 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8261 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1082 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4916 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.342 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6833 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0835 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7669 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1028 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9324 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0609 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0257 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4254 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5395 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2647 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2633 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6642 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2822 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2458 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3533 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9809 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4911 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9098 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.2992 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8507 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7011 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4742 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3243 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1239 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1053 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7448 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7034 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0081 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5706 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0036 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5666 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0041 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4217 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0148 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4227 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0031 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3956 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1896 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5312 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.4014 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5263 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1907 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0144 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9838 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6354 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9527 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0168 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3975 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6673 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3633 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0175 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7466 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6475 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2295 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7448 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6456 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2316 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585260 0.667403 1.474274 2 6 0 -0.968263 1.361045 0.334241 3 6 0 -1.009917 -1.350774 0.251792 4 6 0 -0.606890 -0.739727 1.431493 5 1 0 -0.113184 1.180567 2.306881 6 1 0 -0.151598 -1.316765 2.230972 7 6 0 0.631529 0.717761 -0.936632 8 1 0 0.313399 1.459195 -1.644375 9 6 0 0.610173 -0.680784 -0.979062 10 1 0 0.270187 -1.367942 -1.730100 11 1 0 -0.872349 -2.422804 0.116747 12 1 0 -0.797682 2.434556 0.264379 13 6 0 -2.093237 -0.722714 -0.592222 14 1 0 -2.038856 -1.077571 -1.638013 15 1 0 -3.071398 -1.085293 -0.209212 16 6 0 -2.069680 0.818949 -0.545194 17 1 0 -2.003822 1.235061 -1.567478 18 1 0 -3.036559 1.187185 -0.139592 19 8 0 1.766914 1.143350 -0.214149 20 8 0 1.731337 -1.183819 -0.284692 21 6 0 2.405179 -0.047537 0.320452 22 1 0 3.449816 -0.053340 -0.014877 23 1 0 2.241462 -0.077934 1.405608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388347 0.000000 3 C 2.397464 2.713392 0.000000 4 C 1.407947 2.397456 1.388345 0.000000 5 H 1.086015 2.157555 3.381599 2.167390 0.000000 6 H 2.167390 3.381597 2.157550 1.086016 2.498780 7 C 2.701033 2.142024 2.895779 3.044005 3.359936 8 H 3.340733 2.359494 3.639030 3.891421 3.983973 9 C 3.043933 2.895737 2.142097 2.701016 3.845165 10 H 3.891328 3.639042 2.359419 3.340597 4.789477 11 H 3.387430 3.791308 1.089225 2.152156 4.284543 12 H 2.152161 1.089222 3.791296 3.387422 2.492557 13 C 2.911499 2.542823 1.510100 2.510964 3.993481 14 H 3.852818 3.314031 2.169036 3.403899 4.936556 15 H 3.476628 3.271556 2.129016 2.980793 4.496206 16 C 2.510920 1.510097 2.542830 2.911446 3.477496 17 H 3.403940 2.169052 3.314232 3.852925 4.311397 18 H 2.980537 2.128988 3.271345 3.476290 3.812007 19 O 2.934284 2.798092 3.761455 3.448052 3.145115 20 O 3.447842 3.761284 2.798243 2.934249 3.963438 21 C 3.284079 3.655736 3.655957 3.284219 3.434573 22 H 4.361064 4.652074 4.652275 4.361189 4.428099 23 H 2.924141 3.677067 3.677346 2.924337 2.817885 6 7 8 9 10 6 H 0.000000 7 C 3.845296 0.000000 8 H 4.789623 1.073234 0.000000 9 C 3.359923 1.399351 2.260581 0.000000 10 H 3.983794 2.260600 2.828766 1.073236 0.000000 11 H 2.492540 3.637912 4.424643 2.536395 2.414325 12 H 4.284544 2.536229 2.414368 3.637794 4.424622 13 C 3.477540 3.101280 3.414623 2.731269 2.701269 14 H 4.311381 3.293343 3.459527 2.758444 2.329050 15 H 3.812258 4.182321 4.471125 3.782890 3.682279 16 C 3.993421 2.731298 2.701329 3.101459 3.414889 17 H 4.936676 2.758739 2.329305 3.293883 3.460229 18 H 4.495814 3.782922 3.682469 4.182424 4.471348 19 O 3.963770 1.411455 2.063495 2.291420 3.293157 20 O 3.145105 2.291421 3.293146 1.411454 2.063508 21 C 3.434841 2.304729 3.241347 2.304731 3.241361 22 H 4.428347 3.063816 3.844494 3.063806 3.844504 23 H 2.818273 2.951458 3.922064 2.951471 3.922080 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 C 2.209866 3.518606 0.000000 14 H 2.499914 4.182660 1.105694 0.000000 15 H 2.594417 4.217038 1.111287 1.762860 0.000000 16 C 3.518626 2.209881 1.542560 2.189061 2.177719 17 H 4.182920 2.499853 2.189064 2.313973 2.892861 18 H 4.216816 2.594552 2.177716 2.893060 2.273811 19 O 4.448894 2.910902 4.304172 4.630741 5.326925 20 O 2.911257 4.448602 3.864526 4.007134 4.804338 21 C 4.052848 4.052437 4.639459 4.964474 5.599140 22 H 4.930801 4.930400 5.613094 5.814562 6.605219 23 H 4.105533 4.105046 4.816293 5.346403 5.643482 16 17 18 19 20 16 C 0.000000 17 H 1.105690 0.000000 18 H 1.111291 1.762866 0.000000 19 O 3.864489 4.007288 4.804251 0.000000 20 O 4.304262 4.631192 5.326871 2.328510 0.000000 21 C 4.639451 4.964738 5.598990 1.453064 1.453066 22 H 5.613106 5.814870 6.605113 2.074593 2.074597 23 H 4.816219 5.346553 5.643197 2.083349 2.083345 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600248 0.703832 1.452576 2 6 0 -0.990495 1.356674 0.291106 3 6 0 -0.990707 -1.356718 0.290892 4 6 0 -0.600374 -0.704114 1.452465 5 1 0 -0.138397 1.249144 2.270352 6 1 0 -0.138648 -1.249637 2.270172 7 6 0 0.622502 0.699677 -0.955836 8 1 0 0.295162 1.414376 -1.686511 9 6 0 0.622518 -0.699674 -0.955856 10 1 0 0.295152 -1.414390 -1.686505 11 1 0 -0.836484 -2.430122 0.188770 12 1 0 -0.836044 2.430055 0.189107 13 6 0 -2.081035 -0.771144 -0.574378 14 1 0 -2.018289 -1.156660 -1.608785 15 1 0 -3.054661 -1.136844 -0.182877 16 6 0 -2.081037 0.771416 -0.574100 17 1 0 -2.018596 1.157312 -1.608380 18 1 0 -3.054551 1.136966 -0.182169 19 8 0 1.749226 1.164258 -0.243893 20 8 0 1.749212 -1.164253 -0.243866 21 6 0 2.403985 0.000006 0.328125 22 1 0 3.449540 -0.000001 -0.004379 23 1 0 2.237656 0.000015 1.413309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533452 1.0814323 0.9942867 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 382.1414385906 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 2\endo3.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) = -0.615377589821E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174494 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096638 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096686 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174440 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856690 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 3.993875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825327 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825326 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867941 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 4.264546 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857824 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264560 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857819 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 6.425878 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425867 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174494 2 C -0.096638 3 C -0.096686 4 C -0.174440 5 H 0.143313 6 H 0.143310 7 C 0.006125 8 H 0.174673 9 C 0.006142 10 H 0.174674 11 H 0.132057 12 H 0.132059 13 C -0.264546 14 H 0.129262 15 H 0.142176 16 C -0.264560 17 H 0.129264 18 H 0.142181 19 O -0.425878 20 O -0.425867 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031181 2 C 0.035422 3 C 0.035371 4 C -0.031130 7 C 0.180797 9 C 0.180816 13 C 0.006891 16 C 0.006885 19 O -0.425878 20 O -0.425867 21 C 0.467873 APT charges: 1 1 C -0.220609 2 C -0.033757 3 C -0.033834 4 C -0.220517 5 H 0.156508 6 H 0.156504 7 C 0.147513 8 H 0.159974 9 C 0.147621 10 H 0.159956 11 H 0.123990 12 H 0.123996 13 C -0.275286 14 H 0.120269 15 H 0.137796 16 C -0.275301 17 H 0.120278 18 H 0.137795 19 O -0.592431 20 O -0.592464 21 C 0.387583 22 H 0.104248 23 H 0.060220 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064101 2 C 0.090239 3 C 0.090157 4 C -0.064013 7 C 0.307487 9 C 0.307577 13 C -0.017222 16 C -0.017227 19 O -0.592431 20 O -0.592464 21 C 0.552052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4154 N-N= 3.821414385906D+02 E-N=-6.880754754031D+02 KE=-3.752890955346D+01 Exact polarizability: 83.327 0.001 86.561 -2.895 0.001 76.885 Approx polarizability: 57.127 0.002 83.075 -0.858 0.001 68.593 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 --- -935.8836 -2.5102 -1.4848 -0.0126 0.0581 0.6540 Low frequencies --- 3.2585 77.0734 127.2175 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3987597 6.6524441 9.7261675 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 -- -935.8836 77.0734 127.2175 Red. masses -- 6.6533 3.9369 4.6122 Frc consts -- 3.4334 0.0138 0.0440 IR Inten -- 0.6412 0.0853 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 2 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 3 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 4 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 5 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 6 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 7 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 8 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 9 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 10 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 11 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 12 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 13 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 14 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 15 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 16 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 17 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 18 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 19 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 20 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 21 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 4 5 6 A A A Frequencies -- 158.6352 182.4370 203.9819 Red. masses -- 2.9488 2.2863 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2255 0.0945 7.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 2 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 3 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 4 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 5 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 6 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 7 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 8 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 9 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 10 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 11 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 14 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 15 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 16 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 17 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 18 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 19 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 20 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 21 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 22 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 23 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7322 256.3684 359.3552 Red. masses -- 4.4988 4.4621 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0084 6.4294 2.7758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 3 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 4 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 5 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 7 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 8 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 9 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 10 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 11 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 12 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 13 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 14 1 -0.28 0.00 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 15 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 16 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 17 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 18 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 19 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 20 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 -0.09 -0.01 0.00 0.02 22 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 23 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2514 527.1948 535.0190 Red. masses -- 2.5003 5.0162 4.4470 Frc consts -- 0.3067 0.8214 0.7500 IR Inten -- 0.5447 1.1992 1.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 2 6 -0.07 0.02 0.05 -0.11 -0.03 -0.11 0.00 0.05 0.08 3 6 0.07 0.02 -0.05 0.11 -0.03 0.11 0.00 0.05 -0.08 4 6 -0.19 -0.02 0.08 0.02 -0.14 0.17 -0.13 0.11 -0.06 5 1 0.56 -0.08 -0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 6 1 -0.56 -0.08 0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 7 6 0.09 0.01 -0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 8 1 0.02 0.03 -0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 9 6 -0.09 0.01 0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 10 1 -0.02 0.03 0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 11 1 0.07 0.01 -0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 12 1 -0.08 0.01 0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 13 6 0.00 -0.03 0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 14 1 -0.12 -0.05 0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 15 1 0.05 -0.02 0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 16 6 0.00 -0.03 -0.01 -0.16 0.18 -0.12 0.06 -0.09 0.04 17 1 0.12 -0.05 -0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 18 1 -0.05 -0.02 -0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 19 8 -0.02 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 20 8 0.02 0.02 -0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9023 695.6770 769.0903 Red. masses -- 5.8600 6.8215 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3550 0.4105 16.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 3 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 4 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 6 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 7 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 8 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 9 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 10 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 11 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 12 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 13 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 14 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 15 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.10 -0.25 -0.35 16 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 17 1 -0.07 -0.04 0.08 -0.02 0.01 0.00 0.36 -0.26 -0.02 18 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.10 0.25 -0.35 19 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 21 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1758 788.6853 824.0744 Red. masses -- 5.5401 1.1472 2.2536 Frc consts -- 1.9766 0.4204 0.9017 IR Inten -- 1.1538 50.1108 16.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 2 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 3 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 5 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 6 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 7 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 8 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 9 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 10 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 11 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 12 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 13 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 14 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 15 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 16 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 17 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.10 -0.05 0.00 18 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 19 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 20 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.8121 862.1440 931.7440 Red. masses -- 1.3660 1.1624 1.6623 Frc consts -- 0.5964 0.5091 0.8503 IR Inten -- 18.4814 13.9944 1.7893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.05 0.01 -0.04 -0.11 -0.04 -0.03 2 6 -0.01 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.08 0.01 3 6 0.01 0.07 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 4 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 0.11 -0.04 0.03 5 1 -0.01 -0.05 -0.02 -0.35 0.05 0.15 0.26 -0.07 -0.21 6 1 0.02 -0.05 0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 7 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 8 1 0.40 -0.26 -0.43 -0.35 0.16 0.36 -0.04 0.01 0.02 9 6 0.06 -0.01 -0.02 0.00 0.02 0.01 0.01 0.02 -0.01 10 1 -0.40 -0.26 0.43 -0.35 -0.16 0.36 0.04 0.01 -0.02 11 1 0.18 0.11 -0.14 0.10 0.04 -0.11 -0.49 -0.03 0.27 12 1 -0.18 0.11 0.14 0.10 -0.04 -0.10 0.49 -0.03 -0.27 13 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 14 1 -0.02 -0.02 -0.02 0.08 0.11 -0.03 -0.16 -0.07 -0.05 15 1 -0.01 -0.05 -0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 16 6 0.02 -0.02 0.01 -0.02 -0.01 0.02 0.02 -0.03 0.06 17 1 0.02 -0.02 0.02 0.08 -0.11 -0.03 0.16 -0.07 0.05 18 1 0.01 -0.06 0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 19 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 20 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5577 958.4753 970.0115 Red. masses -- 1.4368 1.4857 2.0523 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0782 0.0000 56.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 0.01 2 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 -0.01 5 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 0.01 0.00 0.00 6 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 -0.01 0.00 0.00 7 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.04 -0.01 -0.02 8 1 0.12 -0.17 -0.20 0.02 0.01 0.01 -0.39 -0.30 -0.14 9 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 -0.01 0.02 10 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 0.39 -0.30 0.14 11 1 0.46 0.05 -0.22 0.22 0.02 -0.16 0.03 0.01 -0.03 12 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 -0.03 0.01 0.03 13 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 0.01 14 1 -0.05 -0.16 0.00 0.18 0.05 0.03 0.04 -0.01 0.02 15 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 -0.02 0.01 -0.02 16 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 -0.01 17 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 -0.04 -0.01 -0.02 18 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 0.02 0.01 0.02 19 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4010 997.4065 1006.3350 Red. masses -- 1.4932 2.3958 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7627 4.0109 0.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 2 6 0.01 0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 3 6 0.01 -0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 5 1 0.02 -0.01 0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 6 1 0.02 0.01 0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 7 6 -0.02 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 8 1 0.02 0.07 0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 9 6 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.02 0.01 0.00 10 1 0.02 -0.07 0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 11 1 0.01 -0.01 0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 12 1 0.01 0.01 0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 13 6 -0.01 -0.02 -0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 14 1 -0.01 -0.02 -0.01 0.07 0.12 0.06 0.42 -0.12 0.16 15 1 -0.01 -0.02 -0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 16 6 -0.01 0.02 -0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 17 1 -0.01 0.02 -0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 18 1 -0.01 0.02 -0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 19 8 -0.02 0.00 0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 20 8 -0.02 0.00 0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 21 6 0.12 0.00 -0.14 0.05 0.00 -0.01 0.00 0.01 0.00 22 1 0.31 0.00 0.64 0.08 0.00 0.14 0.00 0.04 0.00 23 1 -0.63 0.00 -0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 1036.7770 1043.7052 1049.3926 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8462 35.4739 12.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.06 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 0.03 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.06 5 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.19 0.29 -0.13 6 1 0.01 0.00 0.00 -0.04 -0.02 0.01 0.19 0.29 0.13 7 6 0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 8 1 0.17 0.09 0.04 0.41 0.42 0.21 0.11 -0.04 -0.08 9 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 10 1 -0.17 0.09 -0.04 0.41 -0.42 0.21 -0.11 -0.04 0.08 11 1 -0.03 -0.01 0.03 0.09 0.03 -0.11 -0.14 -0.12 0.19 12 1 0.03 -0.01 -0.03 0.09 -0.03 -0.11 0.14 -0.12 -0.19 13 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.13 0.01 -0.01 14 1 0.01 0.01 0.00 0.02 -0.04 0.03 -0.01 0.27 -0.10 15 1 -0.01 0.00 -0.02 -0.04 0.11 -0.01 -0.22 0.11 -0.25 16 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.13 0.01 0.01 17 1 -0.01 0.01 0.00 0.02 0.04 0.03 0.01 0.27 0.10 18 1 0.01 0.00 0.02 -0.04 -0.11 -0.01 0.22 0.11 0.25 19 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 -0.02 0.01 -0.03 20 8 0.04 -0.02 -0.01 0.05 0.05 0.03 0.02 0.01 0.03 21 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.00 -0.05 0.00 22 1 0.00 -0.56 0.00 -0.15 0.00 -0.15 0.00 0.14 0.00 23 1 0.00 0.77 0.00 -0.13 0.00 -0.11 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.7019 1091.6401 1111.7233 Red. masses -- 3.9903 2.7110 1.7734 Frc consts -- 2.6651 1.9034 1.2914 IR Inten -- 0.2496 21.4341 15.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 0.07 0.08 2 6 0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.08 0.01 3 6 -0.04 0.02 0.01 -0.03 0.01 -0.01 0.01 -0.08 0.01 4 6 0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 -0.07 0.08 5 1 0.08 -0.14 0.08 -0.04 0.01 -0.03 0.07 0.02 0.08 6 1 -0.08 -0.14 -0.08 -0.04 -0.01 -0.03 0.07 -0.02 0.08 7 6 0.18 0.02 0.18 -0.13 0.03 -0.11 -0.06 0.01 -0.04 8 1 0.38 -0.09 -0.09 0.04 0.34 0.11 0.09 0.13 0.01 9 6 -0.18 0.02 -0.18 -0.13 -0.03 -0.11 -0.06 -0.01 -0.04 10 1 -0.38 -0.09 0.09 0.04 -0.34 0.11 0.09 -0.13 0.01 11 1 0.06 0.03 -0.02 0.13 0.03 0.02 -0.15 -0.06 -0.37 12 1 -0.06 0.03 0.02 0.13 -0.03 0.02 -0.15 0.06 -0.37 13 6 0.05 0.00 0.02 0.02 0.00 0.04 -0.02 0.06 -0.06 14 1 0.03 -0.08 0.04 0.15 -0.21 0.12 -0.26 0.34 -0.17 15 1 0.08 -0.07 0.07 -0.18 0.34 -0.13 0.12 -0.20 0.07 16 6 -0.05 0.00 -0.02 0.02 0.00 0.04 -0.02 -0.06 -0.06 17 1 -0.03 -0.08 -0.04 0.15 0.21 0.12 -0.26 -0.34 -0.17 18 1 -0.08 -0.07 -0.07 -0.18 -0.34 -0.13 0.12 0.20 0.07 19 8 -0.13 0.05 -0.11 0.06 0.14 0.02 0.03 0.05 0.01 20 8 0.13 0.05 0.11 0.06 -0.14 0.02 0.03 -0.05 0.01 21 6 0.00 -0.21 0.00 0.10 0.00 0.10 0.02 0.00 0.02 22 1 0.00 0.56 0.00 0.09 0.00 0.10 0.02 0.00 0.03 23 1 0.00 -0.03 0.00 0.22 0.00 0.10 0.07 0.00 0.03 34 35 36 A A A Frequencies -- 1140.6976 1141.6805 1167.4060 Red. masses -- 1.3702 1.1135 2.5707 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6067 1.6782 184.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.07 0.05 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 3 6 0.07 -0.05 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 5 1 0.08 -0.11 0.09 0.00 0.01 -0.01 -0.01 -0.06 0.03 6 1 0.08 0.11 0.09 0.00 0.01 0.01 -0.01 0.06 0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 8 1 -0.15 -0.06 0.03 -0.01 0.01 0.02 -0.47 -0.38 -0.22 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 10 1 -0.15 0.06 0.03 0.01 0.01 -0.02 -0.47 0.38 -0.22 11 1 -0.25 -0.06 -0.26 -0.05 0.01 -0.08 0.06 0.01 0.07 12 1 -0.25 0.06 -0.26 0.05 0.01 0.08 0.06 -0.01 0.07 13 6 -0.05 0.04 0.00 -0.03 0.00 0.06 0.01 0.02 0.00 14 1 0.13 -0.26 0.11 -0.09 0.41 -0.11 -0.05 0.06 -0.02 15 1 -0.23 0.33 -0.21 0.18 -0.50 0.11 0.00 0.00 -0.03 16 6 -0.05 -0.04 0.00 0.03 0.00 -0.06 0.01 -0.02 0.00 17 1 0.13 0.26 0.11 0.09 0.42 0.11 -0.05 -0.06 -0.02 18 1 -0.23 -0.33 -0.21 -0.18 -0.50 -0.11 0.00 0.00 -0.03 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.07 23 1 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.5381 1190.3444 1192.2774 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9861 0.8624 1.1126 IR Inten -- 4.0079 0.0074 3.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 4 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 0.01 -0.06 0.03 6 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 -0.01 -0.06 -0.03 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.04 8 1 -0.07 -0.03 0.00 0.06 0.03 0.01 0.37 0.39 0.20 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.04 10 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 -0.37 0.39 -0.20 11 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 0.03 0.01 0.05 12 1 -0.04 0.04 -0.02 0.30 0.00 0.49 -0.04 0.01 -0.05 13 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.03 -0.18 0.06 -0.01 0.00 0.00 15 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 -0.01 0.01 -0.01 16 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 0.01 0.00 0.00 18 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 0.01 0.01 0.01 19 8 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.05 -0.03 20 8 0.01 0.01 0.01 0.00 0.01 0.00 0.03 0.05 0.03 21 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 23 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4258 1269.9888 1276.9506 Red. masses -- 1.1077 1.1119 1.5406 Frc consts -- 0.9420 1.0566 1.4801 IR Inten -- 1.8885 15.8612 4.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 0.02 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 4 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 6 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 11 1 0.19 -0.01 0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 12 1 0.19 0.01 0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 13 6 0.00 0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 14 1 -0.23 0.37 -0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 15 1 -0.19 0.34 -0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.28 16 6 0.00 -0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 17 1 -0.23 -0.37 -0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 18 1 -0.19 -0.34 -0.17 0.07 -0.21 0.44 0.02 0.30 -0.28 19 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 43 44 45 A A A Frequencies -- 1285.3422 1287.3921 1301.8315 Red. masses -- 1.4493 1.1223 1.5251 Frc consts -- 1.4107 1.0959 1.5228 IR Inten -- 39.1919 2.5337 9.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 -0.02 0.13 -0.08 0.01 -0.02 0.01 -0.03 0.19 -0.11 6 1 -0.02 -0.14 -0.08 0.01 0.02 0.01 0.03 0.19 0.11 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.05 0.04 8 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.11 -0.13 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.04 10 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 0.11 -0.13 0.08 11 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 12 1 0.15 0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 13 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.45 0.09 -0.01 0.02 0.02 -0.01 0.06 -0.06 0.03 15 1 0.09 0.15 0.40 0.00 0.02 0.03 0.04 -0.06 0.04 16 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.45 -0.09 -0.01 0.02 -0.02 -0.01 -0.06 -0.06 -0.03 18 1 0.09 -0.15 0.40 0.00 -0.02 0.03 -0.04 -0.06 -0.04 19 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 0.02 0.05 -0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.13 0.00 22 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 -0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 -0.58 0.00 46 47 48 A A A Frequencies -- 1305.4222 1345.4724 1394.4894 Red. masses -- 1.3634 1.8489 4.6170 Frc consts -- 1.3689 1.9720 5.2899 IR Inten -- 2.3010 17.2346 35.7049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 2 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 3 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 4 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 5 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 6 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 7 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 8 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 9 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 10 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 11 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 12 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.21 13 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 14 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 15 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 16 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 17 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 18 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 19 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1441.6122 1557.3712 1607.2577 Red. masses -- 3.4399 8.7818 7.9799 Frc consts -- 4.2120 12.5493 12.1456 IR Inten -- 1.2814 17.1137 5.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 2 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 3 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 4 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 5 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 6 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 8 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 9 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 10 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 11 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 12 1 0.23 0.06 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 13 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 14 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 15 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.05 -0.06 16 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 17 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 18 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2020 2661.2388 2675.5173 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5036 25.0320 69.6834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 15 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 16 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 18 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 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 0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4885 2737.0271 2738.5908 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6713 4.7064 IR Inten -- 28.9518 1.0363 25.6505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 6 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 10 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 11 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.08 0.52 0.05 12 1 0.00 0.00 0.00 0.05 0.32 -0.03 0.08 0.51 -0.05 13 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 14 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.09 0.26 15 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.20 0.07 -0.08 16 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 17 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.02 0.09 -0.26 18 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.20 0.07 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7365 2742.8055 2748.2255 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7458 4.7802 IR Inten -- 39.3001 9.6925 204.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 6 1 0.00 0.00 0.00 0.06 -0.08 0.11 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 8 1 0.00 0.01 -0.01 -0.07 0.13 -0.13 -0.21 0.42 -0.43 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 10 1 0.00 -0.01 -0.01 -0.06 -0.13 -0.13 0.21 0.42 0.43 11 1 0.03 -0.17 -0.02 -0.09 0.63 0.07 -0.04 0.29 0.03 12 1 0.03 0.17 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 13 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.04 0.18 0.49 -0.01 0.04 0.12 0.00 0.01 0.04 15 1 0.39 0.14 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 16 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 -0.18 0.49 -0.01 -0.04 0.12 0.00 0.01 -0.04 18 1 0.39 -0.14 -0.16 0.08 -0.03 -0.04 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8401 2758.5169 2769.1138 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0923 65.8318 57.1486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 5 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.50 6 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 7 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 9 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 11 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 12 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 18 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.923331668.843401815.11153 X 0.99938 0.00000 0.03515 Y 0.00000 1.00000 0.00000 Z -0.03515 0.00000 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08143 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.9 (Joules/Mol) 112.09916 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.04 228.24 262.49 293.48 (Kelvin) 323.34 368.86 517.03 656.44 758.51 769.77 819.96 1000.92 1106.55 1119.62 1134.74 1185.66 1238.52 1240.43 1340.57 1360.44 1379.03 1395.63 1427.84 1435.04 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.63 1688.46 1712.64 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.36 2074.16 2240.71 2312.48 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.60 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525852D-66 -66.279137 -152.613352 Total V=0 0.776279D+16 15.890018 36.588118 Vib (Bot) 0.119113D-79 -79.924040 -184.031902 Vib (Bot) 1 0.267323D+01 0.427037 0.983289 Vib (Bot) 2 0.160360D+01 0.205096 0.472251 Vib (Bot) 3 0.127494D+01 0.105489 0.242898 Vib (Bot) 4 0.110000D+01 0.041393 0.095311 Vib (Bot) 5 0.976014D+00 -0.010544 -0.024279 Vib (Bot) 6 0.878414D+00 -0.056301 -0.129638 Vib (Bot) 7 0.758973D+00 -0.119774 -0.275789 Vib (Bot) 8 0.510273D+00 -0.292197 -0.672809 Vib (Bot) 9 0.373948D+00 -0.427189 -0.983638 Vib (Bot) 10 0.304150D+00 -0.516912 -1.190233 Vib (Bot) 11 0.297523D+00 -0.526480 -1.212265 Vib (Bot) 12 0.270082D+00 -0.568505 -1.309030 Vib (V=0) 0.175839D+03 2.245115 5.169567 Vib (V=0) 1 0.321959D+01 0.507801 1.169255 Vib (V=0) 2 0.217974D+01 0.338405 0.779207 Vib (V=0) 3 0.186948D+01 0.271720 0.625659 Vib (V=0) 4 0.170831D+01 0.232566 0.535502 Vib (V=0) 5 0.159663D+01 0.203205 0.467897 Vib (V=0) 6 0.151075D+01 0.179192 0.412605 Vib (V=0) 7 0.140887D+01 0.148870 0.342786 Vib (V=0) 8 0.121441D+01 0.084365 0.194257 Vib (V=0) 9 0.112437D+01 0.050909 0.117222 Vib (V=0) 10 0.108524D+01 0.035526 0.081802 Vib (V=0) 11 0.108182D+01 0.034157 0.078649 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598858D+06 5.777324 13.302780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000226 0.000007559 -0.000002133 2 6 -0.000003035 0.000000425 0.000006899 3 6 -0.000006255 0.000000816 0.000012115 4 6 -0.000004527 -0.000008890 -0.000005279 5 1 0.000000607 -0.000000007 -0.000000368 6 1 0.000000784 0.000000151 -0.000000352 7 6 0.000005231 -0.000008992 -0.000004736 8 1 -0.000002429 0.000000883 0.000001017 9 6 0.000007501 0.000005150 -0.000005651 10 1 0.000001472 0.000000441 0.000000847 11 1 0.000002351 0.000001550 -0.000001246 12 1 -0.000000578 0.000000978 0.000000343 13 6 0.000001842 -0.000000423 -0.000000667 14 1 -0.000000962 -0.000000264 -0.000000057 15 1 0.000000387 0.000000071 0.000001073 16 6 0.000000034 -0.000000420 -0.000000947 17 1 0.000000688 -0.000000016 -0.000000095 18 1 -0.000000192 0.000000109 -0.000000666 19 8 0.000001214 0.000000183 0.000001532 20 8 -0.000003873 0.000000054 -0.000001866 21 6 0.000000024 0.000000683 0.000000132 22 1 0.000000072 -0.000000069 0.000000088 23 1 -0.000000129 0.000000029 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012115 RMS 0.000003258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007418 RMS 0.000001257 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 --- -0.09657 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27619 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49368 0.51817 0.57762 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 -0.59100 -0.59096 0.15913 -0.15653 0.14128 R7 D60 D58 D63 D67 1 0.14127 0.13941 -0.13939 0.11094 -0.11094 Angle between quadratic step and forces= 85.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011198 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R2 2.66063 0.00001 0.00000 0.00000 0.00000 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04784 0.00001 0.00000 0.00001 0.00001 4.04785 R5 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R6 2.85367 0.00000 0.00000 0.00001 0.00001 2.85367 R7 2.62359 -0.00001 0.00000 0.00001 0.00001 2.62360 R8 4.04798 0.00001 0.00000 -0.00013 -0.00013 4.04785 R9 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R15 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R16 2.66726 0.00000 0.00000 0.00000 0.00000 2.66726 R17 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A4 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A5 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A6 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A7 1.71223 0.00000 0.00000 0.00004 0.00004 1.71228 A8 1.66233 0.00000 0.00000 -0.00003 -0.00003 1.66230 A9 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A10 1.70221 0.00000 0.00000 0.00006 0.00006 1.70227 A11 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A12 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09450 A13 1.71234 0.00000 0.00000 -0.00007 -0.00007 1.71228 A14 1.66225 0.00000 0.00000 0.00004 0.00004 1.66230 A15 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A17 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A18 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53319 0.00000 0.00000 -0.00004 -0.00004 1.53314 A20 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A21 1.77883 0.00000 0.00000 0.00004 0.00004 1.77887 A22 2.29953 0.00000 0.00000 0.00001 0.00001 2.29954 A23 1.94732 0.00000 0.00000 0.00001 0.00001 1.94733 A24 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A25 1.88253 0.00000 0.00000 0.00001 0.00001 1.88255 A26 1.53304 0.00000 0.00000 0.00010 0.00010 1.53314 A27 1.77891 0.00000 0.00000 -0.00004 -0.00004 1.77887 A28 2.29956 0.00000 0.00000 -0.00003 -0.00003 2.29954 A29 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A30 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A31 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A32 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A33 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A34 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 A35 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A36 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A37 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A38 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A39 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A40 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A41 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A42 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13628 0.00000 0.00000 0.00003 0.00003 -1.13626 D2 -2.95061 0.00000 0.00000 -0.00001 -0.00001 -2.95063 D3 0.61839 0.00000 0.00000 -0.00002 -0.00002 0.61837 D4 1.81392 0.00000 0.00000 0.00002 0.00002 1.81394 D5 -0.00041 0.00000 0.00000 -0.00002 -0.00002 -0.00043 D6 -2.71459 0.00000 0.00000 -0.00003 -0.00003 -2.71462 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.95172 0.00000 0.00000 -0.00004 -0.00004 2.95167 D9 -2.95166 0.00000 0.00000 -0.00001 -0.00001 -2.95167 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -2.95441 0.00000 0.00000 0.00010 0.00010 -2.95431 D12 0.99922 0.00000 0.00000 0.00011 0.00011 0.99933 D13 -1.00664 0.00000 0.00000 0.00010 0.00010 -1.00654 D14 -0.82480 0.00000 0.00000 0.00010 0.00010 -0.82470 D15 3.12883 0.00000 0.00000 0.00011 0.00011 3.12894 D16 1.12298 0.00000 0.00000 0.00010 0.00010 1.12307 D17 1.21267 0.00000 0.00000 0.00009 0.00009 1.21276 D18 -1.11688 0.00000 0.00000 0.00010 0.00010 -1.11678 D19 -3.12274 0.00000 0.00000 0.00009 0.00009 -3.12265 D20 -0.58859 0.00000 0.00000 0.00017 0.00017 -0.58842 D21 -2.76326 0.00000 0.00000 0.00018 0.00018 -2.76308 D22 1.51540 0.00000 0.00000 0.00018 0.00018 1.51558 D23 1.18871 0.00000 0.00000 0.00013 0.00013 1.18885 D24 -0.98596 0.00000 0.00000 0.00015 0.00015 -0.98582 D25 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99033 D26 2.96153 0.00000 0.00000 0.00016 0.00016 2.96170 D27 0.78686 0.00000 0.00000 0.00018 0.00018 0.78703 D28 -1.21766 0.00000 0.00000 0.00018 0.00018 -1.21749 D29 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D30 -1.81396 0.00000 0.00000 0.00002 0.00002 -1.81394 D31 2.95067 0.00000 0.00000 -0.00004 -0.00004 2.95063 D32 0.00045 0.00000 0.00000 -0.00002 -0.00002 0.00043 D33 -0.61829 0.00000 0.00000 -0.00008 -0.00008 -0.61837 D34 2.71468 0.00000 0.00000 -0.00006 -0.00006 2.71462 D35 -0.99946 0.00000 0.00000 0.00012 0.00012 -0.99933 D36 2.95420 0.00000 0.00000 0.00011 0.00011 2.95431 D37 1.00643 0.00000 0.00000 0.00010 0.00010 1.00654 D38 -3.12907 0.00000 0.00000 0.00012 0.00012 -3.12894 D39 0.82459 0.00000 0.00000 0.00011 0.00011 0.82470 D40 -1.12318 0.00000 0.00000 0.00010 0.00010 -1.12307 D41 1.11668 0.00000 0.00000 0.00011 0.00011 1.11678 D42 -1.21285 0.00000 0.00000 0.00009 0.00009 -1.21276 D43 3.12257 0.00000 0.00000 0.00009 0.00009 3.12265 D44 2.76284 0.00000 0.00000 0.00024 0.00024 2.76308 D45 -1.51583 0.00000 0.00000 0.00025 0.00025 -1.51558 D46 0.58820 0.00000 0.00000 0.00023 0.00023 0.58842 D47 0.98566 0.00000 0.00000 0.00016 0.00016 0.98582 D48 2.99017 0.00000 0.00000 0.00016 0.00016 2.99033 D49 -1.18899 0.00000 0.00000 0.00014 0.00014 -1.18885 D50 -0.78724 0.00000 0.00000 0.00021 0.00021 -0.78703 D51 1.21728 0.00000 0.00000 0.00021 0.00021 1.21749 D52 -2.96188 0.00000 0.00000 0.00019 0.00019 -2.96169 D53 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D54 1.80765 0.00000 0.00000 0.00000 0.00000 1.80765 D55 -1.91993 0.00000 0.00000 -0.00010 -0.00010 -1.92002 D56 -1.80758 0.00000 0.00000 -0.00007 -0.00007 -1.80765 D57 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D58 2.55554 0.00000 0.00000 -0.00003 -0.00003 2.55551 D59 1.92012 0.00000 0.00000 -0.00010 -0.00010 1.92002 D60 -2.55556 0.00000 0.00000 0.00004 0.00004 -2.55551 D61 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 1.89186 0.00000 0.00000 0.00004 0.00004 1.89190 D63 -2.77838 0.00000 0.00000 0.00001 0.00001 -2.77837 D64 -0.09654 0.00000 0.00000 0.00003 0.00003 -0.09651 D65 -1.89196 0.00000 0.00000 0.00006 0.00006 -1.89190 D66 0.09645 0.00000 0.00000 0.00005 0.00005 0.09651 D67 2.77840 0.00000 0.00000 -0.00003 -0.00003 2.77837 D68 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D69 2.18138 0.00000 0.00000 -0.00027 -0.00027 2.18111 D70 -2.08803 0.00000 0.00000 -0.00027 -0.00027 -2.08831 D71 -2.18084 0.00000 0.00000 -0.00027 -0.00027 -2.18111 D72 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D73 2.01407 0.00000 0.00000 -0.00030 -0.00030 2.01377 D74 2.08859 0.00000 0.00000 -0.00028 -0.00028 2.08831 D75 -2.01347 0.00000 0.00000 -0.00030 -0.00030 -2.01377 D76 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D77 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D78 2.17551 0.00000 0.00000 0.00000 0.00000 2.17551 D79 -1.88896 0.00000 0.00000 0.00000 0.00000 -1.88896 D80 -0.15262 0.00000 0.00000 -0.00004 -0.00004 -0.15266 D81 -2.17548 0.00000 0.00000 -0.00004 -0.00004 -2.17551 D82 1.88900 0.00000 0.00000 -0.00004 -0.00004 1.88896 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-7.541262D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.142 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1421 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3994 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4115 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0433 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8892 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1469 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5337 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1241 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0045 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1037 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2445 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5105 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5296 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1235 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0078 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.11 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.24 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5088 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1468 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8887 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8451 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8625 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9192 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7532 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5733 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2171 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8612 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8368 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.924 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7553 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2172 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0923 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6448 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8096 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3409 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.416 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2089 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8093 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.094 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6427 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4164 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2085 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3415 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1301 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1302 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4976 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0662 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.714 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0664 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7135 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1043 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0578 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4309 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9302 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0232 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5346 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1209 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1176 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2754 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2511 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6759 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2577 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2688 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3417 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4807 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9928 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9198 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7236 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3234 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8261 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1082 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4916 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.342 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6833 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0835 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7669 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1028 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9324 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0609 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0257 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4254 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5395 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2647 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2633 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6642 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2822 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2458 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3533 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9809 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4911 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9098 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.2992 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8507 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7011 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4742 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3243 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1239 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1053 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7448 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7034 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0081 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5706 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0036 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5666 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0041 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4217 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0148 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.4227 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0031 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3956 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1896 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5312 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.4014 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5263 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1907 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0144 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9838 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6354 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9527 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0168 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3975 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6673 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3633 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0175 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7466 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 124.6475 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -108.2295 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7448 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -124.6456 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 20:50:59 2017.