Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcall,ts,noeigen) hf/3-21g geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08655 3.0149 2.08761 H 2.74619 3.03969 2.95022 C 0.74543 2.96688 2.16332 H 0.18687 2.94804 3.09472 C 2.63094 3.03257 0.67267 H 3.72477 3.07179 0.65077 C 0.04556 2.94002 0.81864 H -1.04379 2.90107 0.92 C 2.11845 1.75314 -0.06425 H 2.45111 1.78289 -1.10992 H 2.56633 0.86357 0.39217 C 0.56185 1.69744 0.0236 H 0.11252 1.69926 -0.97794 H 0.23262 0.78003 0.52383 C 1.78536 4.06799 -1.04386 C 0.4453 4.01217 -0.97658 O 1.08918 2.59417 -2.73084 C -0.05381 3.08605 -2.03048 C 2.25169 3.1821 -2.14623 O -1.19003 2.75293 -2.31404 O 3.37757 2.94321 -2.54336 H -0.22297 4.52359 -0.30034 H 2.47315 4.6359 -0.4357 Add virtual bond connecting atoms C18 and H13 Dist= 3.30D+00. Add virtual bond connecting atoms C19 and H10 Dist= 3.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5162 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5162 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5629 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5629 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5601 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.7526 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0977 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.7489 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3429 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4891 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0796 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4891 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0796 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4279 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.2175 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2175 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.195 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5214 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.2836 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.195 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 114.2836 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 121.5213 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2008 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 108.2248 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 110.3361 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 112.2007 calculate D2E/DX2 analytically ! ! A11 A(3,7,12) 108.2253 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 110.3358 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 109.1226 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 109.525 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 109.2603 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.1558 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.9152 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.8215 calculate D2E/DX2 analytically ! ! A19 A(9,10,19) 123.3968 calculate D2E/DX2 analytically ! ! A20 A(7,12,9) 109.2607 calculate D2E/DX2 analytically ! ! A21 A(7,12,13) 109.1224 calculate D2E/DX2 analytically ! ! A22 A(7,12,14) 109.5252 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 110.915 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 110.8213 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.1558 calculate D2E/DX2 analytically ! ! A26 A(12,13,18) 126.1104 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 108.9567 calculate D2E/DX2 analytically ! ! A28 A(16,15,23) 129.0061 calculate D2E/DX2 analytically ! ! A29 A(19,15,23) 122.0372 calculate D2E/DX2 analytically ! ! A30 A(15,16,18) 108.9567 calculate D2E/DX2 analytically ! ! A31 A(15,16,22) 129.0061 calculate D2E/DX2 analytically ! ! A32 A(18,16,22) 122.0372 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 108.0023 calculate D2E/DX2 analytically ! ! A34 A(13,18,16) 92.0251 calculate D2E/DX2 analytically ! ! A35 A(13,18,17) 86.899 calculate D2E/DX2 analytically ! ! A36 A(13,18,20) 90.6853 calculate D2E/DX2 analytically ! ! A37 A(16,18,17) 107.0421 calculate D2E/DX2 analytically ! ! A38 A(16,18,20) 130.3741 calculate D2E/DX2 analytically ! ! A39 A(17,18,20) 122.5838 calculate D2E/DX2 analytically ! ! A40 A(10,19,15) 94.1779 calculate D2E/DX2 analytically ! ! A41 A(10,19,17) 90.3442 calculate D2E/DX2 analytically ! ! A42 A(10,19,21) 86.0439 calculate D2E/DX2 analytically ! ! A43 A(15,19,17) 107.0421 calculate D2E/DX2 analytically ! ! A44 A(15,19,21) 130.3741 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 122.5838 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9991 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 121.9748 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,9) -58.0246 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -179.9998 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,12) 58.0251 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,12) -121.9752 calculate D2E/DX2 analytically ! ! D13 D(1,5,9,10) 176.4188 calculate D2E/DX2 analytically ! ! D14 D(1,5,9,11) -66.5679 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,12) 54.9935 calculate D2E/DX2 analytically ! ! D16 D(6,5,9,10) -60.4687 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,11) 56.5447 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,12) 178.106 calculate D2E/DX2 analytically ! ! D19 D(3,7,12,9) -54.9896 calculate D2E/DX2 analytically ! ! D20 D(3,7,12,13) -176.4148 calculate D2E/DX2 analytically ! ! D21 D(3,7,12,14) 66.5719 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) -178.1022 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) 60.4726 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) -56.5407 calculate D2E/DX2 analytically ! ! D25 D(5,9,10,19) -48.9747 calculate D2E/DX2 analytically ! ! D26 D(11,9,10,19) -167.4803 calculate D2E/DX2 analytically ! ! D27 D(12,9,10,19) 71.4401 calculate D2E/DX2 analytically ! ! D28 D(5,9,12,7) -0.0027 calculate D2E/DX2 analytically ! ! D29 D(5,9,12,13) 120.3302 calculate D2E/DX2 analytically ! ! D30 D(5,9,12,14) -120.7769 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,7) -120.3357 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) -0.0028 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) 118.89 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,7) 120.7711 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -118.8959 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -0.0031 calculate D2E/DX2 analytically ! ! D37 D(9,10,19,15) 8.2399 calculate D2E/DX2 analytically ! ! D38 D(9,10,19,17) -98.8757 calculate D2E/DX2 analytically ! ! D39 D(9,10,19,21) 138.4806 calculate D2E/DX2 analytically ! ! D40 D(7,12,13,18) 44.0339 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,18) -76.3811 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,18) 162.5397 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,16) -6.164 calculate D2E/DX2 analytically ! ! D44 D(12,13,18,17) 100.8001 calculate D2E/DX2 analytically ! ! D45 D(12,13,18,20) -136.6038 calculate D2E/DX2 analytically ! ! D46 D(19,15,16,18) 0.0002 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,22) -179.9998 calculate D2E/DX2 analytically ! ! D48 D(23,15,16,18) -179.9998 calculate D2E/DX2 analytically ! ! D49 D(23,15,16,22) 0.0003 calculate D2E/DX2 analytically ! ! D50 D(16,15,19,10) -91.6443 calculate D2E/DX2 analytically ! ! D51 D(16,15,19,17) -0.0001 calculate D2E/DX2 analytically ! ! D52 D(16,15,19,21) 179.9998 calculate D2E/DX2 analytically ! ! D53 D(23,15,19,10) 88.3556 calculate D2E/DX2 analytically ! ! D54 D(23,15,19,17) 179.9998 calculate D2E/DX2 analytically ! ! D55 D(23,15,19,21) -0.0003 calculate D2E/DX2 analytically ! ! D56 D(15,16,18,13) 87.3761 calculate D2E/DX2 analytically ! ! D57 D(15,16,18,17) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(15,16,18,20) 179.9998 calculate D2E/DX2 analytically ! ! D59 D(22,16,18,13) -92.624 calculate D2E/DX2 analytically ! ! D60 D(22,16,18,17) 179.9998 calculate D2E/DX2 analytically ! ! D61 D(22,16,18,20) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(19,17,18,13) -91.1693 calculate D2E/DX2 analytically ! ! D63 D(19,17,18,16) 0.0001 calculate D2E/DX2 analytically ! ! D64 D(19,17,18,20) -179.9999 calculate D2E/DX2 analytically ! ! D65 D(18,17,19,10) 94.4761 calculate D2E/DX2 analytically ! ! D66 D(18,17,19,15) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(18,17,19,21) -179.9999 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 2.086547 3.014898 2.087606 2 1 0 2.746186 3.039690 2.950224 3 6 0 0.745430 2.966876 2.163324 4 1 0 0.186865 2.948043 3.094720 5 6 0 2.630944 3.032572 0.672673 6 1 0 3.724771 3.071786 0.650768 7 6 0 0.045556 2.940024 0.818641 8 1 0 -1.043795 2.901072 0.919998 9 6 0 2.118447 1.753136 -0.064249 10 1 0 2.451111 1.782889 -1.109918 11 1 0 2.566330 0.863566 0.392170 12 6 0 0.561850 1.697437 0.023600 13 1 0 0.112523 1.699259 -0.977938 14 1 0 0.232618 0.780033 0.523827 15 6 0 1.785358 4.067988 -1.043857 16 6 0 0.445304 4.012166 -0.976580 17 8 0 1.089178 2.594172 -2.730838 18 6 0 -0.053807 3.086053 -2.030482 19 6 0 2.251694 3.182095 -2.146232 20 8 0 -1.190027 2.752928 -2.314040 21 8 0 3.377569 2.943208 -2.543365 22 1 0 -0.222969 4.523588 -0.300342 23 1 0 2.473152 4.635895 -0.435698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086207 0.000000 3 C 1.344112 2.151171 0.000000 4 H 2.151172 2.565034 1.086207 0.000000 5 C 1.516152 2.280476 2.404479 3.441944 0.000000 6 H 2.179798 2.499231 3.342949 4.301743 1.094749 7 C 2.404480 3.441944 1.516152 2.280475 2.591158 8 H 3.342949 4.301742 2.179797 2.499229 3.685399 9 C 2.494702 3.337112 2.884514 3.890745 1.562902 10 H 3.446000 4.260442 3.876247 4.915626 2.184417 11 H 2.780814 3.363258 3.297966 4.160610 2.188023 12 C 2.884533 3.890771 2.494714 3.337126 2.546572 13 H 3.876240 4.915627 3.446005 4.260461 3.293126 14 H 3.298042 4.160706 2.780865 3.363310 3.293638 15 C 3.317495 4.234769 3.546817 4.575726 2.175678 16 C 3.616277 4.653982 3.322906 4.215996 2.908034 17 O 4.938538 5.934528 4.920355 5.905634 3.762063 18 C 4.641641 5.713977 4.270948 5.132705 3.810222 19 C 4.240356 5.122369 4.570277 5.637897 2.848230 20 O 5.493547 6.579398 4.882475 5.584674 4.857826 21 O 4.808094 5.530594 5.392740 6.478319 3.302776 22 H 3.648603 4.645859 3.070960 3.765202 3.363733 23 H 3.023931 3.753249 3.539148 4.532086 1.955513 6 7 8 9 10 6 H 0.000000 7 C 3.685399 0.000000 8 H 4.779210 1.094749 0.000000 9 C 2.197809 2.546581 3.505178 0.000000 10 H 2.526555 3.293174 4.193478 1.097714 0.000000 11 H 2.507010 3.293608 4.178879 1.095560 1.764851 12 C 3.505174 1.562905 2.197808 1.560069 2.204875 13 H 4.193429 2.184416 2.526575 2.204873 2.343802 14 H 4.178921 2.188028 2.506987 2.202071 2.931989 15 C 2.761429 2.787133 3.636279 2.535571 2.381022 16 C 3.779878 2.128874 2.654986 2.955499 3.001785 17 O 4.313898 3.715853 4.239382 2.979502 2.267249 18 C 4.633244 2.854593 3.117631 3.218917 2.969897 19 C 3.163121 3.703528 4.510099 2.528702 1.752567 20 O 5.748652 3.372738 3.240730 4.123973 3.955853 21 O 3.215519 4.733434 5.616503 3.024513 2.063839 22 H 4.312422 1.957525 2.189873 3.635020 3.913764 23 H 2.278902 3.215986 4.149270 2.928155 2.931672 11 12 13 14 15 11 H 0.000000 12 C 2.202073 0.000000 13 H 2.932021 1.097713 0.000000 14 H 2.338915 1.095560 1.764850 0.000000 15 C 3.597278 2.873316 2.900620 3.959707 0.000000 16 C 4.035580 2.524264 2.336725 3.569753 1.342902 17 O 3.863955 2.944339 2.197131 3.823302 2.345784 18 C 4.204022 2.554709 1.748917 3.453152 2.306546 19 C 3.452254 3.125373 2.853028 4.120169 1.489130 20 O 5.000348 3.106074 2.142901 3.737610 3.492229 21 O 3.687870 4.008682 3.828642 4.896704 2.459429 22 H 4.653549 2.950933 2.923786 3.860183 2.189466 23 H 3.863226 3.535332 3.806630 4.561618 1.079555 16 17 18 19 20 16 C 0.000000 17 O 2.345784 0.000000 18 C 1.489130 1.427887 0.000000 19 C 2.306546 1.427887 2.310402 0.000000 20 O 2.459429 2.322435 1.217528 3.472433 0.000000 21 O 3.492229 2.322435 3.472433 1.217528 4.577306 22 H 1.079555 3.369226 2.255772 3.366136 2.850512 23 H 2.189466 3.369226 3.366136 2.255772 4.526878 21 22 23 21 O 0.000000 22 H 4.526878 0.000000 23 H 2.850512 2.701852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775324 0.566523 -0.222534 2 1 0 -3.703517 1.129025 -0.266054 3 6 0 -2.705130 -0.775730 -0.214383 4 1 0 -3.569564 -1.432462 -0.250494 5 6 0 -1.429143 1.261656 -0.165052 6 1 0 -1.525971 2.352083 -0.173446 7 6 0 -1.293825 -1.325918 -0.149365 8 1 0 -1.276388 -2.420518 -0.144497 9 6 0 -0.691341 0.791839 1.130163 10 1 0 0.311825 1.236879 1.154073 11 1 0 -1.228852 1.159012 2.011365 12 6 0 -0.609833 -0.766071 1.139587 13 1 0 0.434283 -1.103679 1.168182 14 1 0 -1.106605 -1.176663 2.025523 15 6 0 0.409292 0.640826 -1.149074 16 6 0 0.487445 -0.699701 -1.132744 17 8 0 2.103186 0.085514 0.375739 18 6 0 1.552503 -1.110567 -0.176529 19 6 0 1.418049 1.195749 -0.204627 20 8 0 1.945793 -2.219276 0.137257 21 8 0 1.679418 2.349934 0.081585 22 1 0 -0.090650 -1.420877 -1.690551 23 1 0 -0.247891 1.276195 -1.723404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152545 0.8613184 0.6299910 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7226459192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.415282523 A.U. after 16 cycles NFock= 16 Conv=0.75D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 5.93D+01 4.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.46D+00 2.40D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.76D-02 5.70D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.21D-04 4.88D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.06D-06 3.11D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-08 2.47D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.56D-10 2.01D-06. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.36D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 6.55D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 497 with 72 vectors. Isotropic polarizability for W= 0.000000 102.26 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53834 -20.48704 -20.48282 -11.37211 -11.37064 Alpha occ. eigenvalues -- -11.23948 -11.23648 -11.23588 -11.23384 -11.22265 Alpha occ. eigenvalues -- -11.22215 -11.19686 -11.19552 -1.49876 -1.43540 Alpha occ. eigenvalues -- -1.38609 -1.18269 -1.12961 -1.04224 -1.02913 Alpha occ. eigenvalues -- -0.94548 -0.86909 -0.84550 -0.83468 -0.80443 Alpha occ. eigenvalues -- -0.73966 -0.71429 -0.71181 -0.70627 -0.65585 Alpha occ. eigenvalues -- -0.64601 -0.61928 -0.61920 -0.60856 -0.59438 Alpha occ. eigenvalues -- -0.58677 -0.57132 -0.55545 -0.50343 -0.49899 Alpha occ. eigenvalues -- -0.48876 -0.47757 -0.46523 -0.45596 -0.44909 Alpha occ. eigenvalues -- -0.37982 -0.29008 Alpha virt. eigenvalues -- 0.03330 0.05373 0.18032 0.21209 0.24149 Alpha virt. eigenvalues -- 0.25967 0.27652 0.28301 0.29581 0.31232 Alpha virt. eigenvalues -- 0.32004 0.33549 0.33608 0.36558 0.36823 Alpha virt. eigenvalues -- 0.37106 0.37618 0.41190 0.41745 0.43557 Alpha virt. eigenvalues -- 0.44063 0.49039 0.55339 0.57059 0.57632 Alpha virt. eigenvalues -- 0.62330 0.66451 0.72816 0.86916 0.87972 Alpha virt. eigenvalues -- 0.91002 0.93382 0.94446 0.94475 0.95873 Alpha virt. eigenvalues -- 0.99831 1.00240 1.02448 1.02794 1.03674 Alpha virt. eigenvalues -- 1.04599 1.06118 1.06239 1.09528 1.10342 Alpha virt. eigenvalues -- 1.11800 1.14510 1.18746 1.20102 1.23041 Alpha virt. eigenvalues -- 1.24461 1.26855 1.28425 1.30042 1.31169 Alpha virt. eigenvalues -- 1.31594 1.32530 1.34971 1.35485 1.36027 Alpha virt. eigenvalues -- 1.37177 1.39952 1.41080 1.52968 1.54489 Alpha virt. eigenvalues -- 1.62113 1.64530 1.71145 1.76448 1.80978 Alpha virt. eigenvalues -- 1.83060 1.87896 1.90856 1.91023 1.95260 Alpha virt. eigenvalues -- 1.98374 2.01073 2.05033 2.07802 2.10706 Alpha virt. eigenvalues -- 2.27218 2.28779 2.39258 2.40963 2.49748 Alpha virt. eigenvalues -- 2.85252 3.19073 3.59418 3.73835 3.96945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321910 0.394717 0.391767 -0.034810 0.412078 -0.040408 2 H 0.394717 0.403441 -0.034819 -0.000862 -0.022187 -0.002004 3 C 0.391767 -0.034819 5.316846 0.395112 -0.115941 0.003679 4 H -0.034810 -0.000862 0.395112 0.403083 0.002136 -0.000027 5 C 0.412078 -0.022187 -0.115941 0.002136 5.585916 0.380012 6 H -0.040408 -0.002004 0.003679 -0.000027 0.380012 0.455778 7 C -0.116868 0.002174 0.419085 -0.022110 -0.079540 0.000505 8 H 0.003747 -0.000025 -0.039561 -0.002099 0.000569 -0.000002 9 C -0.112427 0.001340 0.004646 -0.000014 0.248892 -0.038933 10 H 0.004306 -0.000032 -0.000277 0.000003 -0.051760 0.000238 11 H -0.005481 0.000115 0.001622 -0.000019 -0.044589 -0.001700 12 C 0.005478 -0.000022 -0.111938 0.001357 -0.064934 0.003109 13 H -0.000258 0.000002 0.004213 -0.000029 0.004001 -0.000058 14 H 0.001509 -0.000016 -0.004706 0.000092 0.002484 -0.000017 15 C -0.005316 0.000166 -0.001630 -0.000039 0.104481 -0.009859 16 C -0.001382 -0.000030 -0.004191 0.000177 -0.039921 0.000734 17 O -0.000005 0.000000 -0.000005 0.000000 0.000352 0.000004 18 C -0.000062 0.000000 0.000449 -0.000002 0.000507 -0.000018 19 C 0.000497 -0.000002 -0.000063 0.000000 -0.006891 0.000958 20 O 0.000000 0.000000 0.000003 0.000000 -0.000004 0.000000 21 O 0.000007 0.000000 0.000000 0.000000 0.001262 0.000773 22 H 0.000015 0.000003 -0.000389 -0.000022 0.002164 -0.000012 23 H -0.000527 -0.000019 0.000128 0.000004 -0.024772 -0.000493 7 8 9 10 11 12 1 C -0.116868 0.003747 -0.112427 0.004306 -0.005481 0.005478 2 H 0.002174 -0.000025 0.001340 -0.000032 0.000115 -0.000022 3 C 0.419085 -0.039561 0.004646 -0.000277 0.001622 -0.111938 4 H -0.022110 -0.002099 -0.000014 0.000003 -0.000019 0.001357 5 C -0.079540 0.000569 0.248892 -0.051760 -0.044589 -0.064934 6 H 0.000505 -0.000002 -0.038933 0.000238 -0.001700 0.003109 7 C 5.588826 0.378613 -0.064149 0.004029 0.002503 0.248170 8 H 0.378613 0.460784 0.003151 -0.000061 -0.000011 -0.039363 9 C -0.064149 0.003151 5.674422 0.373325 0.405192 0.165509 10 H 0.004029 -0.000061 0.373325 0.484222 -0.026970 -0.035188 11 H 0.002503 -0.000011 0.405192 -0.026970 0.467132 -0.039239 12 C 0.248170 -0.039363 0.165509 -0.035188 -0.039239 5.664877 13 H -0.052942 0.000271 -0.036788 -0.004206 0.001695 0.378505 14 H -0.043608 -0.001852 -0.038306 0.001571 -0.004635 0.402797 15 C -0.053121 0.001279 -0.079445 -0.037474 0.003608 -0.009836 16 C 0.103491 -0.014527 -0.001770 0.007498 -0.000144 -0.084441 17 O 0.000357 0.000002 -0.002645 -0.003586 0.000051 -0.003408 18 C -0.005489 0.001115 0.007665 -0.000460 0.000008 -0.047096 19 C 0.001241 -0.000036 -0.054846 -0.004062 0.000219 0.008459 20 O 0.000864 0.000787 0.000238 -0.000017 -0.000001 -0.011605 21 O -0.000004 0.000000 -0.015965 0.008222 -0.000055 0.000320 22 H -0.029685 -0.000654 0.000303 -0.000051 0.000005 -0.001403 23 H 0.002355 -0.000020 -0.002151 0.001033 -0.000040 0.000408 13 14 15 16 17 18 1 C -0.000258 0.001509 -0.005316 -0.001382 -0.000005 -0.000062 2 H 0.000002 -0.000016 0.000166 -0.000030 0.000000 0.000000 3 C 0.004213 -0.004706 -0.001630 -0.004191 -0.000005 0.000449 4 H -0.000029 0.000092 -0.000039 0.000177 0.000000 -0.000002 5 C 0.004001 0.002484 0.104481 -0.039921 0.000352 0.000507 6 H -0.000058 -0.000017 -0.009859 0.000734 0.000004 -0.000018 7 C -0.052942 -0.043608 -0.053121 0.103491 0.000357 -0.005489 8 H 0.000271 -0.001852 0.001279 -0.014527 0.000002 0.001115 9 C -0.036788 -0.038306 -0.079445 -0.001770 -0.002645 0.007665 10 H -0.004206 0.001571 -0.037474 0.007498 -0.003586 -0.000460 11 H 0.001695 -0.004635 0.003608 -0.000144 0.000051 0.000008 12 C 0.378505 0.402797 -0.009836 -0.084441 -0.003408 -0.047096 13 H 0.492590 -0.026101 0.009205 -0.039400 -0.002485 -0.010184 14 H -0.026101 0.464531 -0.000069 0.003789 0.000101 0.000066 15 C 0.009205 -0.000069 6.173501 -0.001006 -0.092700 -0.077620 16 C -0.039400 0.003789 -0.001006 6.196945 -0.092345 0.132508 17 O -0.002485 0.000101 -0.092700 -0.092345 8.573308 0.181788 18 C -0.010184 0.000066 -0.077620 0.132508 0.181788 4.540922 19 C -0.000938 0.000007 0.140421 -0.077561 0.185233 -0.088399 20 O 0.003927 -0.000076 0.004185 -0.076227 -0.037660 0.536188 21 O -0.000043 -0.000002 -0.076394 0.004098 -0.037668 -0.000893 22 H 0.001109 -0.000055 -0.018375 0.382888 0.000882 -0.019231 23 H -0.000063 0.000005 0.380272 -0.019281 0.000884 0.001966 19 20 21 22 23 1 C 0.000497 0.000000 0.000007 0.000015 -0.000527 2 H -0.000002 0.000000 0.000000 0.000003 -0.000019 3 C -0.000063 0.000003 0.000000 -0.000389 0.000128 4 H 0.000000 0.000000 0.000000 -0.000022 0.000004 5 C -0.006891 -0.000004 0.001262 0.002164 -0.024772 6 H 0.000958 0.000000 0.000773 -0.000012 -0.000493 7 C 0.001241 0.000864 -0.000004 -0.029685 0.002355 8 H -0.000036 0.000787 0.000000 -0.000654 -0.000020 9 C -0.054846 0.000238 -0.015965 0.000303 -0.002151 10 H -0.004062 -0.000017 0.008222 -0.000051 0.001033 11 H 0.000219 -0.000001 -0.000055 0.000005 -0.000040 12 C 0.008459 -0.011605 0.000320 -0.001403 0.000408 13 H -0.000938 0.003927 -0.000043 0.001109 -0.000063 14 H 0.000007 -0.000076 -0.000002 -0.000055 0.000005 15 C 0.140421 0.004185 -0.076394 -0.018375 0.380272 16 C -0.077561 -0.076227 0.004098 0.382888 -0.019281 17 O 0.185233 -0.037660 -0.037668 0.000882 0.000884 18 C -0.088399 0.536188 -0.000893 -0.019231 0.001966 19 C 4.533550 -0.000993 0.529535 0.001861 -0.018569 20 O -0.000993 8.155707 -0.000001 -0.001616 -0.000001 21 O 0.529535 -0.000001 8.169798 -0.000001 -0.001665 22 H 0.001861 -0.001616 -0.000001 0.334496 -0.000264 23 H -0.018569 -0.000001 -0.001665 -0.000264 0.329241 Mulliken charges: 1 1 C -0.218485 2 H 0.258057 3 C -0.224028 4 H 0.258069 5 C -0.294317 6 H 0.247741 7 C -0.284698 8 H 0.247892 9 C -0.437245 10 H 0.279697 11 H 0.240733 12 C -0.430515 13 H 0.277976 14 H 0.242489 15 C -0.354236 16 C -0.379902 17 O -0.670457 18 C 0.846271 19 C 0.850380 20 O -0.573698 21 O -0.581323 22 H 0.348031 23 H 0.351569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039572 3 C 0.034041 5 C -0.046576 7 C -0.036806 9 C 0.083184 12 C 0.089950 15 C -0.002667 16 C -0.031871 17 O -0.670457 18 C 0.846271 19 C 0.850380 20 O -0.573698 21 O -0.581323 APT charges: 1 1 C -0.024991 2 H 0.073568 3 C -0.040651 4 H 0.076520 5 C -0.103676 6 H -0.015356 7 C -0.097150 8 H -0.010487 9 C 0.047894 10 H 0.031967 11 H -0.007329 12 C 0.051746 13 H 0.024451 14 H -0.003473 15 C -0.236496 16 C -0.208303 17 O -0.877101 18 C 1.256086 19 C 1.262791 20 O -0.743178 21 O -0.747399 22 H 0.138033 23 H 0.152536 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048577 3 C 0.035868 5 C -0.119032 7 C -0.107637 9 C 0.072531 12 C 0.072724 15 C -0.083960 16 C -0.070269 17 O -0.877101 18 C 1.256086 19 C 1.262791 20 O -0.743178 21 O -0.747399 Electronic spatial extent (au): = 1896.7076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5644 Y= -0.4098 Z= -1.4700 Tot= 6.7394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8020 YY= -85.9954 ZZ= -77.0400 XY= 0.2384 XZ= -3.1524 YZ= 0.1997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1438 YY= -5.0496 ZZ= 3.9058 XY= 0.2384 XZ= -3.1524 YZ= 0.1997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4160 YYY= -4.4727 ZZZ= 9.8222 XYY= -34.2426 XXY= 2.5726 XXZ= -7.6348 XZZ= 7.7143 YZZ= 0.2684 YYZ= -5.1532 XYZ= 0.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1259.1675 YYYY= -876.4501 ZZZZ= -322.3636 XXXY= 7.2777 XXXZ= -10.5500 YYYX= -0.2283 YYYZ= 1.6913 ZZZX= 4.8514 ZZZY= -0.4137 XXYY= -386.2188 XXZZ= -290.4119 YYZZ= -178.3004 XXYZ= 0.3858 YYXZ= -2.4289 ZZXY= -1.0582 N-N= 8.237226459192D+02 E-N=-3.063290851349D+03 KE= 6.037644378731D+02 Exact polarizability: 127.706 -1.425 114.946 -4.985 0.054 64.116 Approx polarizability: 128.545 -1.954 128.284 -6.671 -0.091 64.053 Calling FoFJK, ICntrl= 100127 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 0.030148937 0.016173952 -0.056684319 2 1 -0.004962730 0.008666014 -0.010668185 3 6 -0.036665325 0.015946377 -0.051808673 4 1 0.002747557 0.009225883 -0.011483595 5 6 0.013585789 -0.067894919 0.044942488 6 1 -0.010794943 0.011341506 -0.008753220 7 6 -0.011919936 -0.071561545 0.044026581 8 1 0.009085821 0.009248764 -0.007674408 9 6 0.003789009 -0.013311390 -0.003909211 10 1 -0.002254877 -0.027558079 0.040408716 11 1 -0.005660109 0.007727483 -0.001022401 12 6 -0.004433883 -0.014513254 -0.002221970 13 1 0.010805269 -0.027029436 0.039074602 14 1 0.005076643 0.008494232 -0.001638603 15 6 0.070736235 0.007548921 0.035164438 16 6 -0.058044053 -0.002221667 0.054266690 17 8 0.000182704 0.024729178 0.020651780 18 6 -0.038213262 0.006964853 -0.033173183 19 6 0.031511412 0.016188588 -0.037723500 20 8 0.046405927 0.017456377 0.005641781 21 8 -0.045544635 0.013739013 0.007896388 22 1 0.003901960 0.026334007 -0.033754239 23 1 -0.009483511 0.024305143 -0.031557955 ------------------------------------------------------------------- Cartesian Forces: Max 0.071561545 RMS 0.028579280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059748195 RMS 0.020544762 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 --- -0.55827 -0.00023 0.00417 0.01022 0.01439 Eigenvalues --- 0.01653 0.01927 0.01989 0.02327 0.02713 Eigenvalues --- 0.02896 0.03341 0.03797 0.04073 0.04315 Eigenvalues --- 0.04991 0.05468 0.05507 0.05609 0.06384 Eigenvalues --- 0.06673 0.07201 0.09158 0.09962 0.10217 Eigenvalues --- 0.10466 0.10754 0.11437 0.11885 0.12304 Eigenvalues --- 0.12496 0.13386 0.13610 0.16512 0.17310 Eigenvalues --- 0.19342 0.19460 0.20532 0.21175 0.22008 Eigenvalues --- 0.23301 0.23473 0.26152 0.28460 0.28960 Eigenvalues --- 0.30743 0.32068 0.33325 0.33553 0.34495 Eigenvalues --- 0.34839 0.35107 0.35305 0.36947 0.36987 Eigenvalues --- 0.38447 0.38633 0.42768 0.51609 0.62288 Eigenvalues --- 0.83638 0.84861 0.97824 Eigenvectors required to have negative eigenvalues: A26 A19 R17 A21 D25 1 0.38604 0.35604 -0.25102 0.21378 -0.20171 D29 R2 D31 A13 R5 1 0.19884 0.19684 -0.19584 0.18743 -0.17914 RFO step: Lambda0=1.209834574D-02 Lambda=-1.44664690D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05555016 RMS(Int)= 0.00248568 Iteration 2 RMS(Cart)= 0.00328669 RMS(Int)= 0.00087684 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00087682 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 -0.01129 0.00000 -0.01035 -0.01035 2.04228 R2 2.54000 0.03019 0.00000 0.05731 0.05782 2.59782 R3 2.86511 -0.05895 0.00000 -0.12923 -0.12895 2.73616 R4 2.05263 -0.01142 0.00000 -0.01027 -0.01027 2.04237 R5 2.86511 -0.05975 0.00000 -0.15027 -0.15012 2.71499 R6 2.06878 -0.01020 0.00000 -0.01016 -0.01016 2.05862 R7 2.95346 -0.03958 0.00000 -0.02573 -0.02586 2.92759 R8 2.06878 -0.01008 0.00000 -0.01136 -0.01136 2.05742 R9 2.95346 -0.04291 0.00000 -0.02020 -0.02041 2.93306 R10 2.07438 -0.02899 0.00000 -0.01543 -0.01543 2.05895 R11 2.07031 -0.00901 0.00000 -0.01211 -0.01211 2.05820 R12 2.94810 -0.00188 0.00000 0.00153 0.00076 2.94887 R13 3.31187 0.05736 0.00000 0.11706 0.11708 3.42895 R14 2.07438 -0.03489 0.00000 -0.01556 -0.01575 2.05863 R15 2.07031 -0.00939 0.00000 -0.00996 -0.00996 2.06035 R16 3.30497 0.05735 0.00000 0.10511 0.10509 3.41006 R17 2.53772 0.05179 0.00000 -0.00139 -0.00102 2.53670 R18 2.81405 0.01940 0.00000 0.01045 0.01070 2.82474 R19 2.04006 -0.01103 0.00000 -0.01760 -0.01760 2.02246 R20 2.81405 0.02806 0.00000 -0.00391 -0.00393 2.81012 R21 2.04006 -0.01108 0.00000 -0.01596 -0.01596 2.02410 R22 2.69831 -0.01569 0.00000 -0.01506 -0.01528 2.68304 R23 2.69831 -0.01608 0.00000 -0.02875 -0.02868 2.66963 R24 2.30079 -0.04940 0.00000 -0.02512 -0.02512 2.27567 R25 2.30079 -0.04739 0.00000 -0.02595 -0.02595 2.27484 A1 2.16761 0.00100 0.00000 -0.01634 -0.01602 2.15160 A2 2.12095 -0.00472 0.00000 -0.00421 -0.00389 2.11706 A3 1.99463 0.00372 0.00000 0.02056 0.01987 2.01449 A4 2.16761 0.00209 0.00000 -0.01437 -0.01406 2.15355 A5 1.99463 0.00253 0.00000 0.01198 0.01107 2.00570 A6 2.12095 -0.00461 0.00000 0.00239 0.00267 2.12362 A7 1.95827 0.00699 0.00000 0.00958 0.00891 1.96719 A8 1.88888 0.02400 0.00000 0.04972 0.04712 1.93600 A9 1.92573 0.00598 0.00000 0.01444 0.01393 1.93966 A10 1.95827 0.00689 0.00000 0.03434 0.03113 1.98940 A11 1.88889 0.02271 0.00000 0.07061 0.06694 1.95583 A12 1.92572 0.00649 0.00000 0.02622 0.02294 1.94866 A13 1.90455 -0.02749 0.00000 -0.01381 -0.01269 1.89185 A14 1.91157 0.01436 0.00000 0.00072 0.00101 1.91258 A15 1.90695 0.00140 0.00000 0.00151 -0.00002 1.90693 A16 1.87022 0.01293 0.00000 0.01287 0.01272 1.88294 A17 1.93584 0.00930 0.00000 0.00436 0.00436 1.94020 A18 1.93420 -0.01059 0.00000 -0.00575 -0.00543 1.92877 A19 2.15368 -0.02343 0.00000 -0.01108 -0.01102 2.14266 A20 1.90696 0.00821 0.00000 0.01317 0.01168 1.91864 A21 1.90454 -0.03237 0.00000 0.00749 0.00828 1.91283 A22 1.91158 0.00996 0.00000 -0.01593 -0.01536 1.89621 A23 1.93583 0.00773 0.00000 -0.00524 -0.00526 1.93057 A24 1.93420 -0.01001 0.00000 -0.01106 -0.01081 1.92339 A25 1.87022 0.01610 0.00000 0.01139 0.01131 1.88153 A26 2.20104 -0.02969 0.00000 0.00795 0.00783 2.20887 A27 1.90165 -0.01277 0.00000 -0.00586 -0.00681 1.89484 A28 2.25158 0.00648 0.00000 0.01668 0.01300 2.26458 A29 2.12995 0.00629 0.00000 -0.01082 -0.01406 2.11589 A30 1.90165 -0.01281 0.00000 -0.00077 -0.00040 1.90126 A31 2.25158 0.00680 0.00000 -0.00922 -0.01097 2.24062 A32 2.12995 0.00602 0.00000 0.00998 0.00818 2.13813 A33 1.88500 0.01565 0.00000 0.01169 0.01144 1.89643 A34 1.60614 0.04916 0.00000 0.02743 0.02768 1.63383 A35 1.51667 -0.01533 0.00000 0.00568 0.00582 1.52249 A36 1.58276 -0.01211 0.00000 -0.01455 -0.01484 1.56792 A37 1.86824 0.00305 0.00000 -0.00274 -0.00276 1.86548 A38 2.27546 -0.00287 0.00000 0.00674 0.00647 2.28193 A39 2.13949 -0.00018 0.00000 -0.00400 -0.00387 2.13562 A40 1.64371 0.04033 0.00000 0.01985 0.01987 1.66358 A41 1.57680 -0.01749 0.00000 -0.02919 -0.02917 1.54763 A42 1.50175 -0.00364 0.00000 0.01782 0.01775 1.51950 A43 1.86824 0.00688 0.00000 -0.00232 -0.00176 1.86648 A44 2.27546 -0.00671 0.00000 -0.00357 -0.00417 2.27128 A45 2.13949 -0.00017 0.00000 0.00590 0.00583 2.14532 D1 0.00000 -0.00065 0.00000 0.00646 0.00632 0.00632 D2 3.14158 0.00178 0.00000 -0.02052 -0.02044 3.12114 D3 3.14158 -0.00287 0.00000 0.01589 0.01542 -3.12619 D4 -0.00002 -0.00044 0.00000 -0.01108 -0.01134 -0.01136 D5 -0.00001 -0.00592 0.00000 0.01242 0.01222 0.01221 D6 2.12886 0.02257 0.00000 0.07087 0.07102 2.19988 D7 -3.14159 -0.00377 0.00000 0.00326 0.00332 -3.13827 D8 -1.01272 0.02472 0.00000 0.06171 0.06212 -0.95060 D9 -3.14159 0.00192 0.00000 0.03584 0.03664 -3.10495 D10 1.01273 -0.02626 0.00000 -0.06769 -0.06894 0.94378 D11 0.00000 0.00428 0.00000 0.00967 0.01038 0.01038 D12 -2.12887 -0.02390 0.00000 -0.09386 -0.09520 -2.22407 D13 3.07909 -0.02720 0.00000 -0.03338 -0.03409 3.04500 D14 -1.16183 -0.01924 0.00000 -0.02540 -0.02552 -1.18735 D15 0.95982 -0.02240 0.00000 -0.03108 -0.03159 0.92822 D16 -1.05538 0.00105 0.00000 0.02036 0.02023 -1.03515 D17 0.98689 0.00901 0.00000 0.02833 0.02880 1.01569 D18 3.10854 0.00584 0.00000 0.02265 0.02273 3.13127 D19 -0.95975 0.02226 0.00000 0.09788 0.09893 -0.86082 D20 -3.07902 0.02780 0.00000 0.09149 0.09280 -2.98622 D21 1.16190 0.02135 0.00000 0.08254 0.08328 1.24518 D22 -3.10847 -0.00533 0.00000 -0.00780 -0.00824 -3.11671 D23 1.05545 0.00021 0.00000 -0.01419 -0.01437 1.04107 D24 -0.98682 -0.00624 0.00000 -0.02314 -0.02389 -1.01071 D25 -0.85477 0.02131 0.00000 0.03672 0.03756 -0.81721 D26 -2.92308 0.01181 0.00000 0.03608 0.03616 -2.88692 D27 1.24687 0.01109 0.00000 0.03239 0.03206 1.27893 D28 -0.00005 -0.00002 0.00000 -0.05172 -0.05141 -0.05146 D29 2.10016 -0.03004 0.00000 -0.03719 -0.03683 2.06333 D30 -2.10795 -0.01140 0.00000 -0.03347 -0.03303 -2.14099 D31 -2.10025 0.02735 0.00000 -0.03829 -0.03838 -2.13863 D32 -0.00005 -0.00266 0.00000 -0.02376 -0.02379 -0.02384 D33 2.07502 0.01597 0.00000 -0.02005 -0.02000 2.05502 D34 2.10785 0.01203 0.00000 -0.05348 -0.05359 2.05427 D35 -2.07513 -0.01799 0.00000 -0.03895 -0.03901 -2.11413 D36 -0.00005 0.00065 0.00000 -0.03524 -0.03521 -0.03526 D37 0.14381 0.02170 0.00000 -0.02160 -0.02123 0.12258 D38 -1.72571 0.01501 0.00000 -0.01755 -0.01733 -1.74304 D39 2.41694 0.01368 0.00000 -0.02509 -0.02457 2.39238 D40 0.76854 -0.00889 0.00000 0.04873 0.04762 0.81616 D41 -1.33310 -0.00298 0.00000 0.03083 0.03103 -1.30207 D42 2.83685 -0.00548 0.00000 0.04025 0.04025 2.87710 D43 -0.10758 -0.00815 0.00000 -0.02531 -0.02606 -0.13365 D44 1.75929 -0.00766 0.00000 -0.02920 -0.02969 1.72961 D45 -2.38419 -0.00684 0.00000 -0.03249 -0.03287 -2.41705 D46 0.00000 -0.00090 0.00000 0.02289 0.02277 0.02277 D47 -3.14159 0.01635 0.00000 -0.06323 -0.06226 3.07933 D48 -3.14159 -0.01525 0.00000 -0.11159 -0.11314 3.02846 D49 0.00001 0.00199 0.00000 -0.19770 -0.19817 -0.19817 D50 -1.59950 0.01623 0.00000 0.00816 0.00830 -1.59120 D51 0.00000 0.01090 0.00000 -0.01653 -0.01637 -0.01637 D52 3.14159 -0.01288 0.00000 -0.03191 -0.03149 3.11010 D53 1.54210 0.02939 0.00000 0.13143 0.13043 1.67252 D54 3.14159 0.02406 0.00000 0.10674 0.10576 -3.03584 D55 -0.00001 0.00028 0.00000 0.09136 0.09064 0.09063 D56 1.52500 -0.01038 0.00000 -0.00690 -0.00683 1.51817 D57 0.00000 -0.00942 0.00000 -0.02115 -0.02121 -0.02122 D58 3.14159 0.01541 0.00000 -0.00214 -0.00203 3.13956 D59 -1.61659 -0.02619 0.00000 0.07204 0.07220 -1.54439 D60 3.14159 -0.02523 0.00000 0.05779 0.05782 -3.08378 D61 -0.00001 -0.00040 0.00000 0.07680 0.07700 0.07700 D62 -1.59120 -0.03056 0.00000 -0.02028 -0.02040 -1.61160 D63 0.00000 0.01609 0.00000 0.01030 0.01045 0.01045 D64 -3.14159 -0.00636 0.00000 -0.00689 -0.00676 3.13483 D65 1.64892 0.02041 0.00000 0.01457 0.01452 1.66344 D66 0.00000 -0.01660 0.00000 0.00286 0.00270 0.00270 D67 -3.14159 0.00490 0.00000 0.01677 0.01647 -3.12512 Item Value Threshold Converged? Maximum Force 0.059748 0.000450 NO RMS Force 0.020545 0.000300 NO Maximum Displacement 0.224069 0.001800 NO RMS Displacement 0.055257 0.001200 NO Predicted change in Energy=-5.984558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093376 3.042109 2.016666 2 1 0 2.751425 3.158262 2.866052 3 6 0 0.725218 2.966394 2.127243 4 1 0 0.200719 3.022692 3.070538 5 6 0 2.612988 2.967313 0.667271 6 1 0 3.700060 3.028218 0.631190 7 6 0 0.023255 2.839161 0.880168 8 1 0 -1.060424 2.816784 0.982587 9 6 0 2.100592 1.695135 -0.053201 10 1 0 2.433244 1.729705 -1.090151 11 1 0 2.539037 0.811979 0.409454 12 6 0 0.543603 1.644017 0.037610 13 1 0 0.100115 1.677497 -0.956849 14 1 0 0.224475 0.716629 0.513889 15 6 0 1.798709 4.100772 -1.020093 16 6 0 0.457548 4.060221 -0.980374 17 8 0 1.118510 2.635729 -2.708820 18 6 0 -0.028122 3.123728 -2.028432 19 6 0 2.269254 3.211003 -2.125217 20 8 0 -1.146213 2.795299 -2.332057 21 8 0 3.384546 2.984645 -2.517649 22 1 0 -0.201705 4.534674 -0.282124 23 1 0 2.480624 4.727409 -0.483689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080730 0.000000 3 C 1.374706 2.165218 0.000000 4 H 2.166373 2.562478 1.080774 0.000000 5 C 1.447915 2.211395 2.386461 3.405554 0.000000 6 H 2.121596 2.431343 3.330418 4.265657 1.089374 7 C 2.370278 3.389465 1.436711 2.205198 2.601628 8 H 3.326642 4.265471 2.126297 2.447942 3.689992 9 C 2.469562 3.329619 2.874385 3.889687 1.549215 10 H 3.389723 4.218241 3.846866 4.895642 2.156969 11 H 2.784820 3.403679 3.298825 4.175685 2.171959 12 C 2.876303 3.894548 2.479563 3.349173 2.535733 13 H 3.831063 4.882283 3.400535 4.247295 3.258209 14 H 3.340507 4.228443 2.813379 3.443101 3.285438 15 C 3.229474 4.110732 3.513534 4.522067 2.189744 16 C 3.562967 4.568413 3.305357 4.189548 2.924911 17 O 4.842078 5.832551 4.863283 5.864559 3.706939 18 C 4.568395 5.628770 4.226335 5.105102 3.777134 19 C 4.149054 5.014782 4.530706 5.595548 2.824097 20 O 5.428373 6.507201 4.839100 5.572608 4.812187 21 O 4.714916 5.423581 5.352325 6.431643 3.277090 22 H 3.574854 4.530618 3.020553 3.699781 3.358640 23 H 3.040061 3.708951 3.605495 4.553741 2.107170 6 7 8 9 10 6 H 0.000000 7 C 3.690071 0.000000 8 H 4.778116 1.088738 0.000000 9 C 2.191757 2.548588 3.510409 0.000000 10 H 2.500794 3.304708 4.205199 1.089549 0.000000 11 H 2.511743 3.264996 4.159789 1.089151 1.761314 12 C 3.497366 1.552107 2.200288 1.560473 2.202256 13 H 4.160038 2.174857 2.531055 2.195176 2.337517 14 H 4.175751 2.163283 2.506252 2.190635 2.911688 15 C 2.737197 2.890483 3.719407 2.610191 2.455504 16 C 3.765110 2.267424 2.775534 3.025371 3.057242 17 O 4.239588 3.757898 4.290340 2.983540 2.273652 18 C 4.580617 2.922939 3.197827 3.236331 2.980268 19 C 3.111012 3.770293 4.571718 2.572849 1.814525 20 O 5.685195 3.418767 3.315824 4.116465 3.935776 21 O 3.164907 4.781695 5.660176 3.063475 2.125465 22 H 4.281042 2.067920 2.299573 3.662779 3.932393 23 H 2.370070 3.385890 4.282461 3.086167 3.058803 11 12 13 14 15 11 H 0.000000 12 C 2.193699 0.000000 13 H 2.926473 1.089381 0.000000 14 H 2.318878 1.090290 1.761194 0.000000 15 C 3.661673 2.954602 2.959980 4.035311 0.000000 16 C 4.100645 2.623307 2.409499 3.669707 1.342361 17 O 3.881699 2.976052 2.241593 3.855917 2.336839 18 C 4.228212 2.604793 1.804528 3.510175 2.304055 19 C 3.500379 3.179801 2.902049 4.167481 1.494790 20 O 5.003049 3.129896 2.166566 3.781410 3.478228 21 O 3.742098 4.049394 3.864223 4.931548 2.450162 22 H 4.674227 3.002268 2.951239 3.923358 2.175896 23 H 4.016430 3.678466 3.897778 4.708687 1.070240 16 17 18 19 20 16 C 0.000000 17 O 2.335288 0.000000 18 C 1.487050 1.419801 0.000000 19 C 2.305236 1.412708 2.301069 0.000000 20 O 2.449311 2.301387 1.204234 3.446883 0.000000 21 O 3.476693 2.300697 3.450360 1.203794 4.538510 22 H 1.071108 3.352284 2.251775 3.354807 2.849517 23 H 2.187390 3.343903 3.354375 2.244722 4.505936 21 22 23 21 O 0.000000 22 H 4.501262 0.000000 23 H 2.826889 2.696788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682514 0.639504 -0.288088 2 1 0 -3.578370 1.226167 -0.433854 3 6 0 -2.675992 -0.735038 -0.267843 4 1 0 -3.564219 -1.336069 -0.401579 5 6 0 -1.391158 1.269879 -0.110654 6 1 0 -1.447781 2.357595 -0.130724 7 6 0 -1.381481 -1.331630 -0.087684 8 1 0 -1.388836 -2.420112 -0.110074 9 6 0 -0.704880 0.770089 1.185224 10 1 0 0.298818 1.191904 1.227410 11 1 0 -1.256014 1.130791 2.052630 12 6 0 -0.660550 -0.789724 1.175500 13 1 0 0.369453 -1.144225 1.188684 14 1 0 -1.160876 -1.186125 2.059397 15 6 0 0.425792 0.650662 -1.164333 16 6 0 0.502468 -0.689475 -1.173771 17 8 0 2.078228 0.059341 0.378590 18 6 0 1.532004 -1.120805 -0.191260 19 6 0 1.430300 1.178015 -0.191060 20 8 0 1.913289 -2.221037 0.115811 21 8 0 1.708483 2.312817 0.098694 22 1 0 -0.105409 -1.386545 -1.714004 23 1 0 -0.130713 1.308790 -1.798828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3041646 0.8654500 0.6384109 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6837515133 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.33D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.004982 0.004340 0.008321 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.474711979 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D+01 3.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.44D+00 2.19D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-02 5.16D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.76D-04 4.55D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 7.30D-06 3.23D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-08 1.92D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-10 1.89D-06. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-12 1.44D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 6.55D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 498 with 72 vectors. Isotropic polarizability for W= 0.000000 100.07 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. Calling FoFJK, ICntrl= 100127 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 0.019821530 0.008243862 -0.044528989 2 1 -0.004569665 0.010922110 -0.006835141 3 6 -0.024772656 0.009041436 -0.038795308 4 1 0.002196351 0.011368369 -0.007624063 5 6 0.023818910 -0.054683827 0.049558225 6 1 -0.007357248 0.009372735 -0.008958839 7 6 -0.016154644 -0.060125797 0.046269041 8 1 0.005530543 0.008142747 -0.007971168 9 6 -0.004658377 -0.002332378 -0.009919926 10 1 -0.002616987 -0.026006786 0.029286665 11 1 -0.002205770 0.006074902 0.000035569 12 6 0.002050389 -0.003626912 -0.009544011 13 1 0.006391159 -0.024959187 0.030404606 14 1 0.001875035 0.006333283 -0.000473120 15 6 0.042303890 0.004595105 0.021525887 16 6 -0.030405278 -0.007362125 0.035484861 17 8 -0.000292574 0.015863787 0.014816191 18 6 -0.020396522 0.014584247 -0.026262627 19 6 0.015907033 0.020115677 -0.028162937 20 8 0.025444369 0.010230454 0.002706376 21 8 -0.024984132 0.007941246 0.002931701 22 1 0.000659509 0.021038771 -0.023840811 23 1 -0.007584865 0.015228282 -0.020102182 ------------------------------------------------------------------- Cartesian Forces: Max 0.060125797 RMS 0.021467211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047412386 RMS 0.014126140 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.50893 0.00333 0.00547 0.01156 0.01342 Eigenvalues --- 0.01642 0.01978 0.02230 0.02525 0.02645 Eigenvalues --- 0.02975 0.03208 0.03913 0.03988 0.04479 Eigenvalues --- 0.05096 0.05295 0.05358 0.05532 0.06570 Eigenvalues --- 0.06656 0.07697 0.08357 0.10168 0.10235 Eigenvalues --- 0.10360 0.10739 0.11127 0.11741 0.12716 Eigenvalues --- 0.12832 0.13262 0.13450 0.16993 0.19032 Eigenvalues --- 0.19750 0.20052 0.20727 0.22830 0.23639 Eigenvalues --- 0.24468 0.25305 0.28846 0.30199 0.31826 Eigenvalues --- 0.33050 0.34048 0.34554 0.35777 0.36018 Eigenvalues --- 0.36315 0.36433 0.37684 0.38064 0.38274 Eigenvalues --- 0.38852 0.40780 0.40893 0.46419 0.57380 Eigenvalues --- 0.79876 0.92260 0.93678 Eigenvectors required to have negative eigenvalues: A26 A19 R17 R2 A21 1 0.39571 0.36760 -0.24262 0.23393 0.20443 D25 D29 R3 A13 D31 1 -0.20417 0.19516 -0.18997 0.18373 -0.18210 RFO step: Lambda0=1.656483754D-03 Lambda=-9.96403854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06219706 RMS(Int)= 0.00280238 Iteration 2 RMS(Cart)= 0.00395791 RMS(Int)= 0.00076969 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00076966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 -0.00698 0.00000 -0.00804 -0.00804 2.03424 R2 2.59782 0.02450 0.00000 0.04707 0.04740 2.64522 R3 2.73616 -0.04162 0.00000 -0.09768 -0.09756 2.63860 R4 2.04237 -0.00713 0.00000 -0.00826 -0.00826 2.03410 R5 2.71499 -0.03940 0.00000 -0.08747 -0.08730 2.62769 R6 2.05862 -0.00652 0.00000 -0.01010 -0.01010 2.04852 R7 2.92759 -0.02330 0.00000 -0.02147 -0.02153 2.90607 R8 2.05742 -0.00642 0.00000 -0.00981 -0.00981 2.04761 R9 2.93306 -0.02672 0.00000 -0.02719 -0.02736 2.90570 R10 2.05895 -0.01668 0.00000 -0.01313 -0.01323 2.04572 R11 2.05820 -0.00580 0.00000 -0.00828 -0.00828 2.04991 R12 2.94887 -0.00021 0.00000 0.00228 0.00190 2.95077 R13 3.42895 0.04734 0.00000 0.15625 0.15618 3.58513 R14 2.05863 -0.02015 0.00000 -0.01512 -0.01506 2.04358 R15 2.06035 -0.00614 0.00000 -0.00882 -0.00882 2.05153 R16 3.41006 0.04741 0.00000 0.15496 0.15503 3.56510 R17 2.53670 0.02924 0.00000 0.00569 0.00550 2.54220 R18 2.82474 0.01147 0.00000 0.00087 0.00080 2.82554 R19 2.02246 -0.00599 0.00000 -0.00956 -0.00956 2.01290 R20 2.81012 0.01646 0.00000 0.00470 0.00465 2.81477 R21 2.02410 -0.00663 0.00000 -0.01081 -0.01081 2.01330 R22 2.68304 -0.01059 0.00000 -0.02180 -0.02158 2.66146 R23 2.66963 -0.01063 0.00000 -0.01987 -0.01972 2.64991 R24 2.27567 -0.02710 0.00000 -0.01627 -0.01627 2.25940 R25 2.27484 -0.02560 0.00000 -0.01561 -0.01561 2.25923 A1 2.15160 -0.00067 0.00000 -0.01713 -0.01660 2.13500 A2 2.11706 -0.00195 0.00000 0.00047 0.00099 2.11805 A3 2.01449 0.00262 0.00000 0.01646 0.01515 2.02964 A4 2.15355 -0.00033 0.00000 -0.01741 -0.01688 2.13667 A5 2.00570 0.00258 0.00000 0.01882 0.01758 2.02328 A6 2.12362 -0.00225 0.00000 -0.00193 -0.00142 2.12220 A7 1.96719 0.00577 0.00000 0.02956 0.02692 1.99410 A8 1.93600 0.01915 0.00000 0.06342 0.05942 1.99542 A9 1.93966 0.00501 0.00000 0.02335 0.02053 1.96019 A10 1.98940 0.00512 0.00000 0.02425 0.02188 2.01128 A11 1.95583 0.01786 0.00000 0.06023 0.05629 2.01212 A12 1.94866 0.00424 0.00000 0.02011 0.01781 1.96647 A13 1.89185 -0.01484 0.00000 -0.00830 -0.00756 1.88429 A14 1.91258 0.00636 0.00000 -0.01133 -0.01088 1.90170 A15 1.90693 0.00205 0.00000 0.01378 0.01244 1.91938 A16 1.88294 0.00863 0.00000 0.01164 0.01148 1.89442 A17 1.94020 0.00430 0.00000 0.00332 0.00353 1.94373 A18 1.92877 -0.00655 0.00000 -0.00950 -0.00934 1.91943 A19 2.14266 -0.01125 0.00000 -0.02553 -0.02554 2.11713 A20 1.91864 0.00517 0.00000 0.01148 0.00999 1.92863 A21 1.91283 -0.01853 0.00000 -0.01564 -0.01484 1.89799 A22 1.89621 0.00464 0.00000 -0.00744 -0.00701 1.88920 A23 1.93057 0.00459 0.00000 0.00781 0.00815 1.93872 A24 1.92339 -0.00616 0.00000 -0.00791 -0.00771 1.91568 A25 1.88153 0.01022 0.00000 0.01125 0.01101 1.89254 A26 2.20887 -0.01577 0.00000 -0.03558 -0.03543 2.17344 A27 1.89484 -0.00736 0.00000 -0.00337 -0.00329 1.89155 A28 2.26458 0.00266 0.00000 -0.00249 -0.00266 2.26192 A29 2.11589 0.00354 0.00000 0.00288 0.00268 2.11857 A30 1.90126 -0.00746 0.00000 -0.00459 -0.00467 1.89658 A31 2.24062 0.00479 0.00000 0.00718 0.00681 2.24743 A32 2.13813 0.00360 0.00000 0.00069 0.00030 2.13844 A33 1.89643 0.01019 0.00000 0.01281 0.01261 1.90904 A34 1.63383 0.03293 0.00000 0.03795 0.03788 1.67171 A35 1.52249 -0.01038 0.00000 -0.01345 -0.01323 1.50927 A36 1.56792 -0.00795 0.00000 -0.00894 -0.00904 1.55888 A37 1.86548 0.00119 0.00000 -0.00261 -0.00249 1.86299 A38 2.28193 -0.00153 0.00000 0.00126 0.00098 2.28290 A39 2.13562 0.00007 0.00000 0.00105 0.00106 2.13668 A40 1.66358 0.02719 0.00000 0.02841 0.02849 1.69207 A41 1.54763 -0.01190 0.00000 -0.01487 -0.01483 1.53281 A42 1.51950 -0.00237 0.00000 -0.00147 -0.00158 1.51792 A43 1.86648 0.00340 0.00000 -0.00218 -0.00212 1.86436 A44 2.27128 -0.00359 0.00000 0.00252 0.00223 2.27352 A45 2.14532 -0.00001 0.00000 -0.00054 -0.00041 2.14491 D1 0.00632 -0.00036 0.00000 -0.00086 -0.00090 0.00542 D2 3.12114 -0.00034 0.00000 -0.02273 -0.02251 3.09863 D3 -3.12619 0.00002 0.00000 0.02376 0.02344 -3.10275 D4 -0.01136 0.00004 0.00000 0.00189 0.00183 -0.00953 D5 0.01221 -0.00317 0.00000 0.00542 0.00478 0.01699 D6 2.19988 0.02292 0.00000 0.10877 0.10961 2.30950 D7 -3.13827 -0.00353 0.00000 -0.01877 -0.01941 3.12551 D8 -0.95060 0.02255 0.00000 0.08458 0.08543 -0.86517 D9 -3.10495 0.00251 0.00000 0.01642 0.01679 -3.08816 D10 0.94378 -0.02356 0.00000 -0.08562 -0.08648 0.85730 D11 0.01038 0.00256 0.00000 -0.00531 -0.00489 0.00549 D12 -2.22407 -0.02351 0.00000 -0.10735 -0.10816 -2.33223 D13 3.04500 -0.02310 0.00000 -0.07461 -0.07568 2.96932 D14 -1.18735 -0.01769 0.00000 -0.07175 -0.07226 -1.25962 D15 0.92822 -0.02050 0.00000 -0.08188 -0.08282 0.84540 D16 -1.03515 0.00281 0.00000 0.03001 0.03010 -1.00505 D17 1.01569 0.00822 0.00000 0.03287 0.03351 1.04920 D18 3.13127 0.00541 0.00000 0.02275 0.02296 -3.12896 D19 -0.86082 0.02076 0.00000 0.08016 0.08094 -0.77988 D20 -2.98622 0.02371 0.00000 0.07319 0.07408 -2.91214 D21 1.24518 0.01924 0.00000 0.07282 0.07316 1.31833 D22 -3.11671 -0.00492 0.00000 -0.02092 -0.02114 -3.13785 D23 1.04107 -0.00196 0.00000 -0.02789 -0.02799 1.01308 D24 -1.01071 -0.00644 0.00000 -0.02827 -0.02892 -1.03963 D25 -0.81721 0.01058 0.00000 0.00010 0.00099 -0.81623 D26 -2.88692 0.00638 0.00000 0.01166 0.01176 -2.87516 D27 1.27893 0.00623 0.00000 0.01380 0.01362 1.29255 D28 -0.05146 0.00048 0.00000 0.00446 0.00440 -0.04705 D29 2.06333 -0.01631 0.00000 -0.00246 -0.00223 2.06110 D30 -2.14099 -0.00465 0.00000 0.01139 0.01166 -2.12933 D31 -2.13863 0.01488 0.00000 0.00381 0.00350 -2.13514 D32 -0.02384 -0.00191 0.00000 -0.00311 -0.00314 -0.02698 D33 2.05502 0.00975 0.00000 0.01074 0.01075 2.06578 D34 2.05427 0.00556 0.00000 -0.00669 -0.00702 2.04724 D35 -2.11413 -0.01123 0.00000 -0.01362 -0.01366 -2.12779 D36 -0.03526 0.00043 0.00000 0.00024 0.00023 -0.03503 D37 0.12258 0.01215 0.00000 0.00612 0.00652 0.12911 D38 -1.74304 0.00970 0.00000 0.00954 0.01017 -1.73287 D39 2.39238 0.00866 0.00000 0.00885 0.00925 2.40163 D40 0.81616 -0.00354 0.00000 0.00562 0.00466 0.82081 D41 -1.30207 -0.00078 0.00000 -0.00348 -0.00324 -1.30531 D42 2.87710 -0.00238 0.00000 -0.00549 -0.00570 2.87141 D43 -0.13365 -0.00469 0.00000 0.00011 -0.00026 -0.13390 D44 1.72961 -0.00507 0.00000 -0.00440 -0.00492 1.72469 D45 -2.41705 -0.00417 0.00000 -0.00236 -0.00264 -2.41969 D46 0.02277 -0.00061 0.00000 -0.00264 -0.00261 0.02017 D47 3.07933 0.01195 0.00000 0.04110 0.04126 3.12059 D48 3.02846 -0.01043 0.00000 -0.02794 -0.02793 3.00053 D49 -0.19817 0.00214 0.00000 0.01579 0.01594 -0.18223 D50 -1.59120 0.01083 0.00000 0.01140 0.01137 -1.57983 D51 -0.01637 0.00696 0.00000 0.00425 0.00421 -0.01216 D52 3.11010 -0.00863 0.00000 -0.01092 -0.01099 3.09911 D53 1.67252 0.01964 0.00000 0.03458 0.03465 1.70717 D54 -3.03584 0.01576 0.00000 0.02743 0.02749 -3.00835 D55 0.09063 0.00017 0.00000 0.01227 0.01229 0.10292 D56 1.51817 -0.00698 0.00000 -0.00274 -0.00266 1.51551 D57 -0.02122 -0.00611 0.00000 0.00002 0.00002 -0.02120 D58 3.13956 0.01085 0.00000 0.01841 0.01839 -3.12523 D59 -1.54439 -0.01877 0.00000 -0.04379 -0.04363 -1.58802 D60 -3.08378 -0.01790 0.00000 -0.04102 -0.04095 -3.12473 D61 0.07700 -0.00094 0.00000 -0.02264 -0.02257 0.05443 D62 -1.61160 -0.02068 0.00000 -0.03294 -0.03294 -1.64454 D63 0.01045 0.01058 0.00000 0.00277 0.00279 0.01323 D64 3.13483 -0.00465 0.00000 -0.01371 -0.01369 3.12114 D65 1.66344 0.01408 0.00000 0.02096 0.02108 1.68452 D66 0.00270 -0.01074 0.00000 -0.00421 -0.00422 -0.00152 D67 -3.12512 0.00351 0.00000 0.00957 0.00956 -3.11556 Item Value Threshold Converged? Maximum Force 0.047412 0.000450 NO RMS Force 0.014126 0.000300 NO Maximum Displacement 0.262594 0.001800 NO RMS Displacement 0.062698 0.001200 NO Predicted change in Energy=-5.030356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096506 3.069679 1.951580 2 1 0 2.728637 3.297221 2.792670 3 6 0 0.703340 2.990359 2.062087 4 1 0 0.187755 3.157158 2.992134 5 6 0 2.627537 2.877409 0.674608 6 1 0 3.707123 2.961380 0.624009 7 6 0 0.013071 2.740547 0.881136 8 1 0 -1.066801 2.732835 0.969976 9 6 0 2.105039 1.623749 -0.046665 10 1 0 2.438989 1.666983 -1.075507 11 1 0 2.535818 0.743883 0.419153 12 6 0 0.547237 1.566654 0.043913 13 1 0 0.098666 1.608454 -0.939191 14 1 0 0.241048 0.641260 0.521903 15 6 0 1.808589 4.140114 -0.988956 16 6 0 0.464823 4.100417 -0.939211 17 8 0 1.113828 2.693065 -2.673833 18 6 0 -0.023916 3.168303 -1.993222 19 6 0 2.265530 3.252809 -2.102311 20 8 0 -1.134764 2.853764 -2.304026 21 8 0 3.366710 3.032231 -2.512253 22 1 0 -0.192575 4.594732 -0.262057 23 1 0 2.488645 4.776366 -0.471927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076474 0.000000 3 C 1.399791 2.174798 0.000000 4 H 2.175715 2.552545 1.076400 0.000000 5 C 1.396288 2.161632 2.374951 3.376644 0.000000 6 H 2.090038 2.402773 3.330408 4.246445 1.084028 7 C 2.365350 3.367216 1.390511 2.158794 2.626179 8 H 3.329193 4.248070 2.095811 2.417248 3.708946 9 C 2.466530 3.354282 2.877363 3.906613 1.537824 10 H 3.353820 4.207656 3.822080 4.882047 2.136255 11 H 2.819690 3.491461 3.332245 4.237632 2.150722 12 C 2.880714 3.912677 2.474739 3.369116 2.538406 13 H 3.805667 4.867799 3.359012 4.226315 3.257266 14 H 3.374006 4.289360 2.846778 3.526276 3.273990 15 C 3.142528 3.982166 3.442728 4.409352 2.243333 16 C 3.475844 4.438121 3.208880 4.052404 2.962684 17 O 4.743621 5.731952 4.762963 5.759876 3.679314 18 C 4.479663 5.522493 4.123845 4.989860 3.772551 19 C 4.061544 4.917040 4.455505 5.502696 2.825465 20 O 5.347702 6.410837 4.739222 5.467213 4.798721 21 O 4.641188 5.349726 5.293381 6.357644 3.275122 22 H 3.530704 4.421354 2.962823 3.577853 3.432137 23 H 2.989974 3.592083 3.577480 4.462696 2.222582 6 7 8 9 10 6 H 0.000000 7 C 3.709569 0.000000 8 H 4.791897 1.083548 0.000000 9 C 2.192198 2.546446 3.510585 0.000000 10 H 2.484347 3.296372 4.196499 1.082547 0.000000 11 H 2.516191 3.250284 4.151891 1.084768 1.759403 12 C 3.502378 1.537629 2.196062 1.561478 2.200430 13 H 4.158721 2.145356 2.503491 2.195989 2.345020 14 H 4.172176 2.141968 2.507175 2.182434 2.904268 15 C 2.755993 2.946170 3.753094 2.703310 2.553678 16 C 3.775390 2.316677 2.803774 3.101747 3.136481 17 O 4.203918 3.721791 4.246653 3.004654 2.315932 18 C 4.562166 2.906248 3.171401 3.272183 3.026890 19 C 3.097731 3.773187 4.562208 2.627789 1.897171 20 O 5.659402 3.387566 3.276939 4.135812 3.960987 21 O 3.155477 4.779860 5.645491 3.107211 2.188335 22 H 4.319790 2.187963 2.397673 3.761936 4.019769 23 H 2.445391 3.479053 4.346988 3.204216 3.167813 11 12 13 14 15 11 H 0.000000 12 C 2.184539 0.000000 13 H 2.921008 1.081413 0.000000 14 H 2.299360 1.085625 1.757991 0.000000 15 C 3.747802 3.046395 3.055424 4.120905 0.000000 16 C 4.171390 2.719059 2.518721 3.761742 1.345273 17 O 3.922745 2.995992 2.283838 3.896714 2.327113 18 C 4.271956 2.653566 1.886568 3.575194 2.304570 19 C 3.567289 3.225201 2.958386 4.219622 1.495214 20 O 5.033932 3.162055 2.221468 3.843684 3.470941 21 O 3.810520 4.078152 3.896380 4.969166 2.444500 22 H 4.768355 3.132123 3.075905 4.053710 2.177089 23 H 4.130033 3.786477 3.995749 4.810249 1.065182 16 17 18 19 20 16 C 0.000000 17 O 2.326104 0.000000 18 C 1.489510 1.408383 0.000000 19 C 2.305165 1.402272 2.293600 0.000000 20 O 2.444492 2.284458 1.195625 3.429566 0.000000 21 O 3.469356 2.283992 3.432820 1.195535 4.509820 22 H 1.065390 3.337617 2.249462 3.351055 2.843999 23 H 2.184289 3.328462 3.348607 2.242579 4.492447 21 22 23 21 O 0.000000 22 H 4.491469 0.000000 23 H 2.824170 2.695548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599712 0.663021 -0.364247 2 1 0 -3.469512 1.233721 -0.640919 3 6 0 -2.598493 -0.736605 -0.342779 4 1 0 -3.464845 -1.318583 -0.606169 5 6 0 -1.392253 1.287472 -0.045303 6 1 0 -1.426135 2.370154 -0.087343 7 6 0 -1.388132 -1.338551 -0.016883 8 1 0 -1.385921 -2.421459 -0.054056 9 6 0 -0.735169 0.773674 1.246655 10 1 0 0.261899 1.191498 1.303086 11 1 0 -1.306515 1.128380 2.097812 12 6 0 -0.698446 -0.787365 1.242016 13 1 0 0.319075 -1.152576 1.268967 14 1 0 -1.223480 -1.169436 2.112041 15 6 0 0.432746 0.659261 -1.188662 16 6 0 0.493401 -0.684598 -1.199749 17 8 0 2.045322 0.044074 0.372299 18 6 0 1.504532 -1.124446 -0.198356 19 6 0 1.426749 1.167831 -0.194187 20 8 0 1.880949 -2.218502 0.103090 21 8 0 1.722808 2.288542 0.098491 22 1 0 -0.082894 -1.373699 -1.772532 23 1 0 -0.085640 1.320927 -1.842944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821340 0.8759328 0.6511811 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5623316050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000867 0.004556 0.002903 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.525172161 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D+01 4.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D+00 2.85D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.12D-02 6.66D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.38D-04 4.49D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.64D-06 2.97D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.78D-08 2.00D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-10 1.53D-06. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-12 1.25D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 5.31D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 498 with 72 vectors. Isotropic polarizability for W= 0.000000 97.37 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. Calling FoFJK, ICntrl= 100127 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 0.006053547 0.002936597 -0.024821165 2 1 -0.003606562 0.011054915 -0.004745055 3 6 -0.009051569 0.004437469 -0.022927987 4 1 0.001546757 0.011276317 -0.005279741 5 6 0.027357732 -0.042431318 0.040747208 6 1 -0.004363982 0.007398298 -0.008710451 7 6 -0.019253827 -0.046461585 0.039854837 8 1 0.002633779 0.006531298 -0.007601295 9 6 -0.009391687 0.005247923 -0.012035672 10 1 -0.001523531 -0.023617654 0.018668868 11 1 0.000388642 0.004057731 0.000377982 12 6 0.006230467 0.004394466 -0.011708221 13 1 0.004392947 -0.022953156 0.018595411 14 1 -0.000502193 0.003884127 0.000036918 15 6 0.020605340 0.000238772 0.011816900 16 6 -0.012995291 -0.011085770 0.024240920 17 8 -0.000108587 0.007497724 0.009620068 18 6 -0.009529554 0.020345419 -0.018688762 19 6 0.005778448 0.023056986 -0.019814347 20 8 0.011028467 0.004295681 0.000984988 21 8 -0.010911815 0.003507035 0.000708545 22 1 0.000044049 0.016069224 -0.016886944 23 1 -0.004821578 0.010319499 -0.012433003 ------------------------------------------------------------------- Cartesian Forces: Max 0.046461585 RMS 0.015687646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036523721 RMS 0.009012058 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.33168 0.00347 0.00639 0.01259 0.01329 Eigenvalues --- 0.01574 0.01990 0.02211 0.02572 0.02671 Eigenvalues --- 0.02935 0.03007 0.03820 0.03996 0.04485 Eigenvalues --- 0.05090 0.05144 0.05313 0.05464 0.06540 Eigenvalues --- 0.06739 0.07258 0.08127 0.09475 0.09704 Eigenvalues --- 0.10428 0.11241 0.11516 0.11877 0.12452 Eigenvalues --- 0.13137 0.13473 0.13954 0.17225 0.19189 Eigenvalues --- 0.20092 0.20244 0.21066 0.23213 0.24206 Eigenvalues --- 0.24356 0.26735 0.29351 0.30972 0.32869 Eigenvalues --- 0.34840 0.35359 0.35830 0.36931 0.37131 Eigenvalues --- 0.37406 0.37530 0.38977 0.39119 0.39975 Eigenvalues --- 0.42192 0.42256 0.43784 0.49256 0.53638 Eigenvalues --- 0.71480 0.98077 0.99597 Eigenvectors required to have negative eigenvalues: A26 A19 R2 R17 D25 1 -0.38789 -0.36177 -0.26067 0.23713 0.20381 R3 A21 D29 R5 A13 1 0.19033 -0.18437 -0.18053 0.17832 -0.16797 RFO step: Lambda0=3.276749261D-06 Lambda=-6.48929572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.06750426 RMS(Int)= 0.00282532 Iteration 2 RMS(Cart)= 0.00440925 RMS(Int)= 0.00074986 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00074982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03424 -0.00349 0.00000 -0.00435 -0.00435 2.02989 R2 2.64522 0.01467 0.00000 0.01954 0.01982 2.66505 R3 2.63860 -0.01953 0.00000 -0.04193 -0.04181 2.59680 R4 2.03410 -0.00356 0.00000 -0.00437 -0.00437 2.02974 R5 2.62769 -0.01845 0.00000 -0.03740 -0.03726 2.59042 R6 2.04852 -0.00337 0.00000 -0.00758 -0.00758 2.04094 R7 2.90607 -0.01190 0.00000 -0.01680 -0.01686 2.88920 R8 2.04761 -0.00329 0.00000 -0.00725 -0.00725 2.04036 R9 2.90570 -0.01351 0.00000 -0.01898 -0.01912 2.88658 R10 2.04572 -0.00737 0.00000 -0.00756 -0.00766 2.03805 R11 2.04991 -0.00297 0.00000 -0.00395 -0.00395 2.04596 R12 2.95077 0.00059 0.00000 0.00089 0.00064 2.95140 R13 3.58513 0.03652 0.00000 0.18053 0.18042 3.76556 R14 2.04358 -0.00887 0.00000 -0.00810 -0.00797 2.03560 R15 2.05153 -0.00315 0.00000 -0.00430 -0.00430 2.04724 R16 3.56510 0.03649 0.00000 0.17981 0.17992 3.74502 R17 2.54220 0.01350 0.00000 0.00935 0.00918 2.55137 R18 2.82554 0.00557 0.00000 -0.00165 -0.00173 2.82382 R19 2.01290 -0.00295 0.00000 -0.00485 -0.00485 2.00805 R20 2.81477 0.00814 0.00000 0.00000 -0.00003 2.81474 R21 2.01330 -0.00330 0.00000 -0.00591 -0.00591 2.00739 R22 2.66146 -0.00592 0.00000 -0.01480 -0.01463 2.64683 R23 2.64991 -0.00585 0.00000 -0.01318 -0.01311 2.63680 R24 2.25940 -0.01163 0.00000 -0.00695 -0.00695 2.25246 R25 2.25923 -0.01094 0.00000 -0.00678 -0.00678 2.25246 A1 2.13500 -0.00134 0.00000 -0.01561 -0.01524 2.11976 A2 2.11805 -0.00037 0.00000 -0.00162 -0.00126 2.11679 A3 2.02964 0.00165 0.00000 0.01625 0.01503 2.04467 A4 2.13667 -0.00123 0.00000 -0.01646 -0.01606 2.12061 A5 2.02328 0.00189 0.00000 0.01919 0.01802 2.04129 A6 2.12220 -0.00073 0.00000 -0.00402 -0.00363 2.11856 A7 1.99410 0.00447 0.00000 0.03308 0.03049 2.02459 A8 1.99542 0.01251 0.00000 0.04931 0.04535 2.04078 A9 1.96019 0.00307 0.00000 0.02179 0.01882 1.97901 A10 2.01128 0.00374 0.00000 0.02752 0.02524 2.03652 A11 2.01212 0.01166 0.00000 0.04626 0.04239 2.05451 A12 1.96647 0.00266 0.00000 0.01930 0.01683 1.98329 A13 1.88429 -0.00644 0.00000 -0.00876 -0.00813 1.87616 A14 1.90170 0.00144 0.00000 -0.01201 -0.01168 1.89002 A15 1.91938 0.00205 0.00000 0.01595 0.01494 1.93432 A16 1.89442 0.00476 0.00000 0.00547 0.00536 1.89978 A17 1.94373 0.00155 0.00000 0.00648 0.00647 1.95020 A18 1.91943 -0.00335 0.00000 -0.00769 -0.00753 1.91190 A19 2.11713 -0.00390 0.00000 -0.04755 -0.04763 2.06950 A20 1.92863 0.00331 0.00000 0.01348 0.01237 1.94100 A21 1.89799 -0.00865 0.00000 -0.01590 -0.01525 1.88274 A22 1.88920 0.00095 0.00000 -0.00777 -0.00746 1.88174 A23 1.93872 0.00197 0.00000 0.01085 0.01103 1.94975 A24 1.91568 -0.00305 0.00000 -0.00623 -0.00610 1.90957 A25 1.89254 0.00546 0.00000 0.00488 0.00469 1.89724 A26 2.17344 -0.00678 0.00000 -0.05919 -0.05901 2.11443 A27 1.89155 -0.00347 0.00000 -0.00330 -0.00320 1.88835 A28 2.26192 0.00089 0.00000 -0.00329 -0.00366 2.25826 A29 2.11857 0.00166 0.00000 0.00096 0.00051 2.11908 A30 1.89658 -0.00360 0.00000 -0.00308 -0.00329 1.89330 A31 2.24743 0.00243 0.00000 0.00569 0.00489 2.25232 A32 2.13844 0.00151 0.00000 -0.00030 -0.00109 2.13735 A33 1.90904 0.00556 0.00000 0.00943 0.00907 1.91811 A34 1.67171 0.02044 0.00000 0.03810 0.03797 1.70967 A35 1.50927 -0.00684 0.00000 -0.01760 -0.01744 1.49183 A36 1.55888 -0.00504 0.00000 -0.01349 -0.01352 1.54536 A37 1.86299 0.00020 0.00000 -0.00164 -0.00137 1.86163 A38 2.28290 -0.00057 0.00000 0.00203 0.00175 2.28466 A39 2.13668 0.00004 0.00000 -0.00066 -0.00068 2.13600 A40 1.69207 0.01708 0.00000 0.02782 0.02787 1.71994 A41 1.53281 -0.00789 0.00000 -0.01904 -0.01911 1.51369 A42 1.51792 -0.00169 0.00000 -0.00502 -0.00504 1.51287 A43 1.86436 0.00127 0.00000 -0.00128 -0.00113 1.86323 A44 2.27352 -0.00148 0.00000 0.00313 0.00283 2.27635 A45 2.14491 -0.00003 0.00000 -0.00200 -0.00187 2.14304 D1 0.00542 -0.00028 0.00000 -0.00138 -0.00140 0.00402 D2 3.09863 -0.00182 0.00000 -0.03126 -0.03110 3.06753 D3 -3.10275 0.00168 0.00000 0.03182 0.03164 -3.07111 D4 -0.00953 0.00013 0.00000 0.00195 0.00193 -0.00760 D5 0.01699 -0.00136 0.00000 0.00802 0.00739 0.02438 D6 2.30950 0.02014 0.00000 0.12261 0.12341 2.43291 D7 3.12551 -0.00332 0.00000 -0.02513 -0.02588 3.09963 D8 -0.86517 0.01818 0.00000 0.08946 0.09014 -0.77503 D9 -3.08816 0.00248 0.00000 0.02109 0.02160 -3.06656 D10 0.85730 -0.01877 0.00000 -0.09105 -0.09167 0.76564 D11 0.00549 0.00093 0.00000 -0.00890 -0.00845 -0.00296 D12 -2.33223 -0.02031 0.00000 -0.12104 -0.12171 -2.45394 D13 2.96932 -0.01764 0.00000 -0.07495 -0.07585 2.89347 D14 -1.25962 -0.01478 0.00000 -0.07989 -0.08022 -1.33983 D15 0.84540 -0.01673 0.00000 -0.08705 -0.08772 0.75769 D16 -1.00505 0.00400 0.00000 0.04250 0.04239 -0.96266 D17 1.04920 0.00685 0.00000 0.03756 0.03802 1.08722 D18 -3.12896 0.00490 0.00000 0.03040 0.03052 -3.09844 D19 -0.77988 0.01657 0.00000 0.08355 0.08414 -0.69575 D20 -2.91214 0.01768 0.00000 0.07191 0.07266 -2.83948 D21 1.31833 0.01541 0.00000 0.07915 0.07935 1.39768 D22 -3.13785 -0.00448 0.00000 -0.02903 -0.02912 3.11621 D23 1.01308 -0.00337 0.00000 -0.04067 -0.04060 0.97248 D24 -1.03963 -0.00564 0.00000 -0.03343 -0.03391 -1.07354 D25 -0.81623 0.00382 0.00000 0.00571 0.00651 -0.80972 D26 -2.87516 0.00306 0.00000 0.02182 0.02192 -2.85325 D27 1.29255 0.00312 0.00000 0.02369 0.02365 1.31619 D28 -0.04705 0.00053 0.00000 0.00450 0.00444 -0.04262 D29 2.06110 -0.00685 0.00000 0.00071 0.00097 2.06207 D30 -2.12933 -0.00078 0.00000 0.00964 0.00986 -2.11946 D31 -2.13514 0.00624 0.00000 0.00082 0.00046 -2.13467 D32 -0.02698 -0.00113 0.00000 -0.00296 -0.00300 -0.02998 D33 2.06578 0.00494 0.00000 0.00596 0.00589 2.07167 D34 2.04724 0.00150 0.00000 -0.00515 -0.00543 2.04181 D35 -2.12779 -0.00588 0.00000 -0.00893 -0.00889 -2.13668 D36 -0.03503 0.00019 0.00000 -0.00001 0.00000 -0.03503 D37 0.12911 0.00583 0.00000 0.00300 0.00355 0.13266 D38 -1.73287 0.00552 0.00000 0.00658 0.00738 -1.72549 D39 2.40163 0.00472 0.00000 0.00651 0.00694 2.40857 D40 0.82081 -0.00010 0.00000 0.00017 -0.00073 0.82009 D41 -1.30531 0.00025 0.00000 -0.01301 -0.01297 -1.31829 D42 2.87141 -0.00072 0.00000 -0.01515 -0.01536 2.85605 D43 -0.13390 -0.00166 0.00000 0.00431 0.00380 -0.13010 D44 1.72469 -0.00276 0.00000 -0.00018 -0.00084 1.72385 D45 -2.41969 -0.00194 0.00000 0.00119 0.00093 -2.41876 D46 0.02017 -0.00049 0.00000 -0.00322 -0.00318 0.01699 D47 3.12059 0.00887 0.00000 0.06049 0.06062 -3.10197 D48 3.00053 -0.00700 0.00000 -0.04356 -0.04345 2.95707 D49 -0.18223 0.00236 0.00000 0.02015 0.02035 -0.16189 D50 -1.57983 0.00699 0.00000 0.01083 0.01096 -1.56887 D51 -0.01216 0.00400 0.00000 -0.00094 -0.00094 -0.01310 D52 3.09911 -0.00511 0.00000 -0.00670 -0.00671 3.09240 D53 1.70717 0.01289 0.00000 0.04764 0.04781 1.75499 D54 -3.00835 0.00991 0.00000 0.03586 0.03591 -2.97244 D55 0.10292 0.00080 0.00000 0.03011 0.03014 0.13307 D56 1.51551 -0.00433 0.00000 -0.00104 -0.00107 1.51443 D57 -0.02120 -0.00326 0.00000 0.00622 0.00615 -0.01505 D58 -3.12523 0.00671 0.00000 0.01458 0.01450 -3.11074 D59 -1.58802 -0.01302 0.00000 -0.06013 -0.05997 -1.64799 D60 -3.12473 -0.01195 0.00000 -0.05286 -0.05274 3.10572 D61 0.05443 -0.00198 0.00000 -0.04451 -0.04440 0.01003 D62 -1.64454 -0.01343 0.00000 -0.04137 -0.04128 -1.68582 D63 0.01323 0.00590 0.00000 -0.00672 -0.00669 0.00654 D64 3.12114 -0.00306 0.00000 -0.01413 -0.01409 3.10705 D65 1.68452 0.00937 0.00000 0.02827 0.02834 1.71286 D66 -0.00152 -0.00610 0.00000 0.00491 0.00491 0.00339 D67 -3.11556 0.00221 0.00000 0.01004 0.01003 -3.10552 Item Value Threshold Converged? Maximum Force 0.036524 0.000450 NO RMS Force 0.009012 0.000300 NO Maximum Displacement 0.286466 0.001800 NO RMS Displacement 0.068907 0.001200 NO Predicted change in Energy=-3.528578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090927 3.100383 1.884645 2 1 0 2.696714 3.448813 2.700405 3 6 0 0.687199 3.018546 1.993016 4 1 0 0.176120 3.305142 2.893200 5 6 0 2.644770 2.792249 0.665366 6 1 0 3.716875 2.899865 0.591557 7 6 0 -0.002323 2.647121 0.867994 8 1 0 -1.079923 2.655099 0.935031 9 6 0 2.109449 1.547983 -0.043697 10 1 0 2.448863 1.586495 -1.066662 11 1 0 2.535998 0.674887 0.433740 12 6 0 0.551564 1.484273 0.046848 13 1 0 0.093950 1.520171 -0.927650 14 1 0 0.256677 0.563404 0.535412 15 6 0 1.822011 4.170868 -0.937956 16 6 0 0.473843 4.131000 -0.877122 17 8 0 1.109582 2.753147 -2.630463 18 6 0 -0.020073 3.217250 -1.944689 19 6 0 2.264046 3.299160 -2.068292 20 8 0 -1.128576 2.916458 -2.263261 21 8 0 3.354878 3.085054 -2.498390 22 1 0 -0.182195 4.650943 -0.223152 23 1 0 2.500459 4.821064 -0.441868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074172 0.000000 3 C 1.410282 2.173403 0.000000 4 H 2.173843 2.532036 1.074090 0.000000 5 C 1.374166 2.138962 2.376122 3.364601 0.000000 6 H 2.087101 2.406099 3.340226 4.242494 1.080017 7 C 2.370806 3.359351 1.370792 2.136888 2.658801 8 H 3.339810 4.243762 2.091446 2.415497 3.736959 9 C 2.475640 3.389414 2.886789 3.930742 1.528900 10 H 3.336194 4.209566 3.809969 4.878485 2.119467 11 H 2.861161 3.585842 3.367809 4.305369 2.132769 12 C 2.891185 3.937315 2.481927 3.399741 2.544578 13 H 3.793942 4.863828 3.335770 4.218029 3.265359 14 H 3.408983 4.355061 2.887504 3.617012 3.269193 15 C 3.030732 3.811055 3.347573 4.258661 2.268957 16 C 3.362215 4.266759 3.085574 3.871176 2.980678 17 O 4.633554 5.605453 4.650313 5.629112 3.636045 18 C 4.374218 5.386228 4.005651 4.842663 3.754251 19 C 3.961717 4.790623 4.365710 5.382925 2.806207 20 O 5.253965 6.289215 4.628537 5.333141 4.778119 21 O 4.561667 5.252901 5.224335 6.262762 3.255663 22 H 3.466141 4.275561 2.886515 3.413389 3.497991 23 H 2.922520 3.434453 3.530672 4.338577 2.315790 6 7 8 9 10 6 H 0.000000 7 C 3.738011 0.000000 8 H 4.815304 1.079712 0.000000 9 C 2.194299 2.549287 3.515068 0.000000 10 H 2.466269 3.297898 4.195357 1.078491 0.000000 11 H 2.523867 3.243664 4.153000 1.082675 1.757791 12 C 3.509958 1.527510 2.195780 1.561814 2.202294 13 H 4.163788 2.122174 2.477018 2.200997 2.359945 14 H 4.175544 2.125927 2.514235 2.176586 2.901558 15 C 2.746884 2.985206 3.771850 2.786009 2.662422 16 C 3.766957 2.339671 2.806487 3.168877 3.226628 17 O 4.147399 3.672435 4.185247 3.023825 2.366480 18 C 4.527478 2.869939 3.119629 3.306825 3.086412 19 C 3.056951 3.766081 4.540583 2.681326 1.992647 20 O 5.623936 3.338524 3.209321 4.157402 3.999840 21 O 3.116587 4.774425 5.625007 3.152650 2.261944 22 H 4.351181 2.288724 2.476024 3.861631 4.126114 23 H 2.497727 3.564503 4.405268 3.320314 3.294763 11 12 13 14 15 11 H 0.000000 12 C 2.177790 0.000000 13 H 2.920871 1.077194 0.000000 14 H 2.284309 1.083352 1.755686 0.000000 15 C 3.822723 3.130762 3.164252 4.199390 0.000000 16 C 4.232677 2.804447 2.638806 3.843195 1.350128 17 O 3.967767 3.014867 2.334804 3.942739 2.319928 18 C 4.319032 2.701148 1.981779 3.642855 2.305682 19 C 3.636060 3.271121 3.029057 4.277052 1.494299 20 O 5.072234 3.195407 2.286491 3.910033 3.469285 21 O 3.882894 4.110877 3.943316 5.016127 2.442054 22 H 4.860977 3.261764 3.220916 4.180430 2.181343 23 H 4.237775 3.895024 4.113777 4.910937 1.062615 16 17 18 19 20 16 C 0.000000 17 O 2.318803 0.000000 18 C 1.489494 1.400642 0.000000 19 C 2.305574 1.395333 2.288927 0.000000 20 O 2.442180 2.273952 1.191949 3.419702 0.000000 21 O 3.467402 2.273535 3.422624 1.191948 4.492780 22 H 1.062263 3.326479 2.246207 3.349023 2.840091 23 H 2.184675 3.316741 3.344215 2.239941 4.484963 21 22 23 21 O 0.000000 22 H 4.487717 0.000000 23 H 2.823658 2.696927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506368 0.682489 -0.443548 2 1 0 -3.324940 1.240100 -0.859306 3 6 0 -2.512710 -0.727598 -0.420983 4 1 0 -3.334192 -1.291642 -0.821846 5 6 0 -1.374272 1.311909 0.015278 6 1 0 -1.373470 2.390085 -0.047756 7 6 0 -1.383528 -1.346664 0.048885 8 1 0 -1.364789 -2.424997 -0.002344 9 6 0 -0.763050 0.779277 1.311521 10 1 0 0.228429 1.194927 1.397235 11 1 0 -1.363284 1.132503 2.140459 12 6 0 -0.737717 -0.782331 1.312905 13 1 0 0.267815 -1.164524 1.369308 14 1 0 -1.297648 -1.150742 2.164023 15 6 0 0.427105 0.668461 -1.205043 16 6 0 0.468031 -0.680993 -1.217081 17 8 0 2.008320 0.025069 0.365903 18 6 0 1.466794 -1.132015 -0.208298 19 6 0 1.419347 1.156405 -0.199910 20 8 0 1.837028 -2.225406 0.088628 21 8 0 1.737313 2.266260 0.096502 22 1 0 -0.073045 -1.361491 -1.827459 23 1 0 -0.047946 1.334748 -1.882937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548785 0.8913855 0.6670100 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4537154896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000781 0.004742 0.003989 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.560700762 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D+01 4.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D+00 2.98D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 8.01D-02 6.68D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 9.15D-04 5.03D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-06 2.84D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-08 2.70D-05. 68 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 1.65D-06. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.22D-13 1.04D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 494 with 72 vectors. Isotropic polarizability for W= 0.000000 95.91 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. Calling FoFJK, ICntrl= 100127 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 -0.000861144 0.000096751 -0.012391466 2 1 -0.002616019 0.009219583 -0.003924112 3 6 -0.000883954 0.001693622 -0.012463372 4 1 0.000905242 0.009316555 -0.004214254 5 6 0.023029130 -0.030314301 0.032053156 6 1 -0.002535063 0.005479691 -0.007235092 7 6 -0.015570412 -0.032906512 0.032242753 8 1 0.001086263 0.004971790 -0.006386244 9 6 -0.009797550 0.008661084 -0.010770896 10 1 -0.001193180 -0.020685043 0.010276258 11 1 0.001550313 0.002360522 0.000111892 12 6 0.006514405 0.008143074 -0.010367452 13 1 0.003504006 -0.020415318 0.009497540 14 1 -0.001548603 0.002040934 -0.000035599 15 6 0.008938174 -0.003102951 0.006906824 16 6 -0.004266794 -0.012895112 0.016728952 17 8 0.000062047 0.001745802 0.005923845 18 6 -0.004860106 0.022143168 -0.013019015 19 6 0.001709184 0.023021322 -0.013707267 20 8 0.004010949 0.000806478 0.000753576 21 8 -0.003959601 0.000786769 0.000235663 22 1 -0.000034022 0.012477156 -0.012276312 23 1 -0.003183265 0.007354935 -0.007939381 ------------------------------------------------------------------- Cartesian Forces: Max 0.032906512 RMS 0.011799151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026689705 RMS 0.005730280 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.21833 0.00334 0.00604 0.01305 0.01359 Eigenvalues --- 0.01485 0.02014 0.02106 0.02467 0.02730 Eigenvalues --- 0.02802 0.02849 0.03579 0.03873 0.04381 Eigenvalues --- 0.04856 0.05088 0.05370 0.05438 0.06180 Eigenvalues --- 0.06711 0.06828 0.08133 0.09074 0.10292 Eigenvalues --- 0.10565 0.11462 0.11876 0.12146 0.12640 Eigenvalues --- 0.13454 0.13746 0.14289 0.17067 0.18244 Eigenvalues --- 0.20487 0.20726 0.21292 0.23141 0.24281 Eigenvalues --- 0.24729 0.27576 0.29831 0.31307 0.33156 Eigenvalues --- 0.35067 0.35651 0.36414 0.37377 0.37693 Eigenvalues --- 0.38319 0.38390 0.39105 0.39546 0.39668 Eigenvalues --- 0.42866 0.43042 0.49326 0.51126 0.54042 Eigenvalues --- 0.70770 1.00784 1.02350 Eigenvectors required to have negative eigenvalues: A26 A19 R2 R17 D25 1 -0.35454 -0.33439 -0.27922 0.23965 0.19516 R3 R5 D40 D48 D47 1 0.19275 0.18169 -0.16811 -0.16785 0.15176 RFO step: Lambda0=8.610370509D-04 Lambda=-4.06674926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.06628136 RMS(Int)= 0.00231256 Iteration 2 RMS(Cart)= 0.00405033 RMS(Int)= 0.00055187 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00055184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 -0.00146 0.00000 -0.00164 -0.00164 2.02825 R2 2.66505 0.00700 0.00000 -0.00866 -0.00840 2.65664 R3 2.59680 -0.00785 0.00000 -0.00853 -0.00842 2.58838 R4 2.02974 -0.00148 0.00000 -0.00156 -0.00156 2.02817 R5 2.59042 -0.00745 0.00000 -0.00707 -0.00695 2.58347 R6 2.04094 -0.00148 0.00000 -0.00512 -0.00512 2.03582 R7 2.88920 -0.00496 0.00000 -0.00884 -0.00891 2.88029 R8 2.04036 -0.00144 0.00000 -0.00489 -0.00489 2.03547 R9 2.88658 -0.00550 0.00000 -0.00979 -0.00991 2.87667 R10 2.03805 -0.00183 0.00000 -0.00259 -0.00269 2.03536 R11 2.04596 -0.00124 0.00000 -0.00072 -0.00072 2.04524 R12 2.95140 0.00044 0.00000 -0.00246 -0.00269 2.94871 R13 3.76556 0.02669 0.00000 0.18701 0.18691 3.95246 R14 2.03560 -0.00224 0.00000 -0.00212 -0.00200 2.03360 R15 2.04724 -0.00133 0.00000 -0.00094 -0.00094 2.04630 R16 3.74502 0.02663 0.00000 0.18754 0.18764 3.93266 R17 2.55137 0.00520 0.00000 0.01665 0.01664 2.56801 R18 2.82382 0.00193 0.00000 -0.00537 -0.00542 2.81840 R19 2.00805 -0.00124 0.00000 -0.00162 -0.00162 2.00643 R20 2.81474 0.00290 0.00000 -0.00658 -0.00653 2.80821 R21 2.00739 -0.00143 0.00000 -0.00271 -0.00271 2.00468 R22 2.64683 -0.00271 0.00000 -0.00696 -0.00691 2.63992 R23 2.63680 -0.00265 0.00000 -0.00623 -0.00631 2.63049 R24 2.25246 -0.00414 0.00000 -0.00158 -0.00158 2.25088 R25 2.25246 -0.00385 0.00000 -0.00169 -0.00169 2.25076 A1 2.11976 -0.00120 0.00000 -0.01076 -0.01083 2.10892 A2 2.11679 -0.00003 0.00000 -0.00456 -0.00463 2.11217 A3 2.04467 0.00108 0.00000 0.01288 0.01227 2.05694 A4 2.12061 -0.00121 0.00000 -0.01160 -0.01163 2.10898 A5 2.04129 0.00134 0.00000 0.01523 0.01468 2.05598 A6 2.11856 -0.00029 0.00000 -0.00622 -0.00625 2.11231 A7 2.02459 0.00305 0.00000 0.02828 0.02658 2.05117 A8 2.04078 0.00690 0.00000 0.02818 0.02578 2.06655 A9 1.97901 0.00165 0.00000 0.01643 0.01436 1.99336 A10 2.03652 0.00247 0.00000 0.02381 0.02224 2.05876 A11 2.05451 0.00649 0.00000 0.02681 0.02446 2.07897 A12 1.98329 0.00143 0.00000 0.01500 0.01320 1.99649 A13 1.87616 -0.00122 0.00000 -0.00248 -0.00198 1.87418 A14 1.89002 -0.00102 0.00000 -0.01009 -0.01002 1.88001 A15 1.93432 0.00158 0.00000 0.01242 0.01205 1.94636 A16 1.89978 0.00189 0.00000 -0.00375 -0.00366 1.89612 A17 1.95020 -0.00009 0.00000 0.00721 0.00665 1.95685 A18 1.91190 -0.00115 0.00000 -0.00404 -0.00387 1.90803 A19 2.06950 0.00056 0.00000 -0.06731 -0.06759 2.00191 A20 1.94100 0.00176 0.00000 0.00931 0.00889 1.94990 A21 1.88274 -0.00228 0.00000 -0.00751 -0.00701 1.87573 A22 1.88174 -0.00091 0.00000 -0.00573 -0.00566 1.87608 A23 1.94975 0.00025 0.00000 0.01032 0.00995 1.95969 A24 1.90957 -0.00093 0.00000 -0.00288 -0.00275 1.90682 A25 1.89724 0.00209 0.00000 -0.00436 -0.00433 1.89291 A26 2.11443 -0.00108 0.00000 -0.07767 -0.07766 2.03677 A27 1.88835 -0.00130 0.00000 -0.00368 -0.00359 1.88476 A28 2.25826 0.00001 0.00000 -0.00501 -0.00604 2.25221 A29 2.11908 0.00049 0.00000 -0.00337 -0.00452 2.11456 A30 1.89330 -0.00137 0.00000 -0.00182 -0.00223 1.89107 A31 2.25232 0.00093 0.00000 0.00312 0.00136 2.25368 A32 2.13735 0.00030 0.00000 -0.00315 -0.00484 2.13251 A33 1.91811 0.00261 0.00000 0.00586 0.00535 1.92346 A34 1.70967 0.01205 0.00000 0.02736 0.02720 1.73687 A35 1.49183 -0.00473 0.00000 -0.02149 -0.02150 1.47033 A36 1.54536 -0.00310 0.00000 -0.01266 -0.01259 1.53277 A37 1.86163 -0.00016 0.00000 -0.00026 0.00012 1.86175 A38 2.28466 0.00005 0.00000 0.00344 0.00311 2.28776 A39 2.13600 -0.00008 0.00000 -0.00291 -0.00298 2.13302 A40 1.71994 0.01032 0.00000 0.01850 0.01852 1.73847 A41 1.51369 -0.00541 0.00000 -0.02273 -0.02292 1.49077 A42 1.51287 -0.00127 0.00000 -0.00457 -0.00449 1.50839 A43 1.86323 0.00022 0.00000 -0.00001 0.00018 1.86341 A44 2.27635 -0.00024 0.00000 0.00389 0.00357 2.27992 A45 2.14304 -0.00012 0.00000 -0.00363 -0.00353 2.13951 D1 0.00402 -0.00019 0.00000 -0.00103 -0.00104 0.00299 D2 3.06753 -0.00247 0.00000 -0.03847 -0.03847 3.02905 D3 -3.07111 0.00247 0.00000 0.04033 0.04031 -3.03080 D4 -0.00760 0.00019 0.00000 0.00289 0.00287 -0.00473 D5 0.02438 -0.00034 0.00000 0.00996 0.00951 0.03389 D6 2.43291 0.01538 0.00000 0.11132 0.11175 2.54465 D7 3.09963 -0.00304 0.00000 -0.03157 -0.03217 3.06746 D8 -0.77503 0.01267 0.00000 0.06978 0.07007 -0.70496 D9 -3.06656 0.00241 0.00000 0.02763 0.02808 -3.03848 D10 0.76564 -0.01297 0.00000 -0.07196 -0.07221 0.69342 D11 -0.00296 0.00008 0.00000 -0.01003 -0.00969 -0.01265 D12 -2.45394 -0.01530 0.00000 -0.10961 -0.10998 -2.56393 D13 2.89347 -0.01184 0.00000 -0.05490 -0.05554 2.83793 D14 -1.33983 -0.01080 0.00000 -0.06596 -0.06608 -1.40592 D15 0.75769 -0.01190 0.00000 -0.06980 -0.06998 0.68770 D16 -0.96266 0.00398 0.00000 0.04854 0.04822 -0.91444 D17 1.08722 0.00502 0.00000 0.03748 0.03767 1.12490 D18 -3.09844 0.00392 0.00000 0.03364 0.03378 -3.06467 D19 -0.69575 0.01158 0.00000 0.06539 0.06556 -0.63019 D20 -2.83948 0.01168 0.00000 0.05166 0.05220 -2.78727 D21 1.39768 0.01091 0.00000 0.06377 0.06385 1.46153 D22 3.11621 -0.00367 0.00000 -0.03444 -0.03456 3.08165 D23 0.97248 -0.00357 0.00000 -0.04817 -0.04791 0.92456 D24 -1.07354 -0.00434 0.00000 -0.03606 -0.03627 -1.10982 D25 -0.80972 0.00012 0.00000 0.01607 0.01652 -0.79320 D26 -2.85325 0.00098 0.00000 0.03132 0.03129 -2.82195 D27 1.31619 0.00121 0.00000 0.03429 0.03437 1.35056 D28 -0.04262 0.00043 0.00000 0.00427 0.00424 -0.03838 D29 2.06207 -0.00110 0.00000 0.00821 0.00843 2.07050 D30 -2.11946 0.00107 0.00000 0.00745 0.00753 -2.11193 D31 -2.13467 0.00097 0.00000 -0.00582 -0.00610 -2.14077 D32 -0.02998 -0.00055 0.00000 -0.00188 -0.00190 -0.03189 D33 2.07167 0.00161 0.00000 -0.00264 -0.00280 2.06887 D34 2.04181 -0.00057 0.00000 -0.00306 -0.00318 2.03863 D35 -2.13668 -0.00210 0.00000 0.00088 0.00101 -2.13567 D36 -0.03503 0.00006 0.00000 0.00011 0.00012 -0.03491 D37 0.13266 0.00194 0.00000 -0.00310 -0.00240 0.13025 D38 -1.72549 0.00263 0.00000 0.00037 0.00123 -1.72426 D39 2.40857 0.00205 0.00000 0.00112 0.00156 2.41013 D40 0.82009 0.00143 0.00000 -0.01316 -0.01370 0.80639 D41 -1.31829 0.00062 0.00000 -0.02628 -0.02641 -1.34470 D42 2.85605 0.00023 0.00000 -0.02630 -0.02635 2.82970 D43 -0.13010 0.00009 0.00000 0.00977 0.00911 -0.12099 D44 1.72385 -0.00115 0.00000 0.00573 0.00501 1.72886 D45 -2.41876 -0.00051 0.00000 0.00594 0.00566 -2.41310 D46 0.01699 -0.00033 0.00000 -0.00240 -0.00236 0.01463 D47 -3.10197 0.00666 0.00000 0.09162 0.09170 -3.01027 D48 2.95707 -0.00485 0.00000 -0.07137 -0.07117 2.88590 D49 -0.16189 0.00214 0.00000 0.02265 0.02289 -0.13900 D50 -1.56887 0.00455 0.00000 0.00769 0.00796 -1.56090 D51 -0.01310 0.00197 0.00000 -0.01075 -0.01070 -0.02380 D52 3.09240 -0.00259 0.00000 -0.00292 -0.00283 3.08957 D53 1.75499 0.00868 0.00000 0.07030 0.07050 1.82549 D54 -2.97244 0.00609 0.00000 0.05186 0.05184 -2.92060 D55 0.13307 0.00153 0.00000 0.05969 0.05971 0.19277 D56 1.51443 -0.00289 0.00000 0.00009 -0.00011 1.51433 D57 -0.01505 -0.00143 0.00000 0.01469 0.01457 -0.00048 D58 -3.11074 0.00359 0.00000 0.00799 0.00780 -3.10294 D59 -1.64799 -0.00931 0.00000 -0.08635 -0.08620 -1.73419 D60 3.10572 -0.00785 0.00000 -0.07175 -0.07152 3.03419 D61 0.01003 -0.00284 0.00000 -0.07845 -0.07829 -0.06827 D62 -1.68582 -0.00848 0.00000 -0.04400 -0.04382 -1.72964 D63 0.00654 0.00273 0.00000 -0.02168 -0.02163 -0.01509 D64 3.10705 -0.00176 0.00000 -0.01549 -0.01541 3.09164 D65 1.71286 0.00627 0.00000 0.03296 0.03292 1.74578 D66 0.00339 -0.00290 0.00000 0.02036 0.02032 0.02372 D67 -3.10552 0.00123 0.00000 0.01308 0.01307 -3.09246 Item Value Threshold Converged? Maximum Force 0.026690 0.000450 NO RMS Force 0.005730 0.000300 NO Maximum Displacement 0.260779 0.001800 NO RMS Displacement 0.068151 0.001200 NO Predicted change in Energy=-2.208231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078836 3.129328 1.816420 2 1 0 2.662804 3.586811 2.592097 3 6 0 0.679339 3.047193 1.921471 4 1 0 0.167796 3.442798 2.778041 5 6 0 2.657186 2.726398 0.641999 6 1 0 3.721784 2.856804 0.540908 7 6 0 -0.014474 2.575559 0.842032 8 1 0 -1.090512 2.602177 0.882460 9 6 0 2.112280 1.479183 -0.044056 10 1 0 2.458829 1.495425 -1.063720 11 1 0 2.538690 0.617241 0.452525 12 6 0 0.556067 1.409796 0.046556 13 1 0 0.089939 1.421581 -0.923317 14 1 0 0.268281 0.497593 0.554139 15 6 0 1.837722 4.181543 -0.865884 16 6 0 0.481204 4.140476 -0.796068 17 8 0 1.107183 2.807358 -2.579848 18 6 0 -0.017048 3.262989 -1.886973 19 6 0 2.264930 3.343673 -2.023397 20 8 0 -1.125194 2.975402 -2.215695 21 8 0 3.347957 3.138872 -2.474743 22 1 0 -0.174222 4.696256 -0.174064 23 1 0 2.511460 4.854917 -0.396872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073305 0.000000 3 C 1.405836 2.162188 0.000000 4 H 2.162187 2.506068 1.073262 0.000000 5 C 1.369710 2.131484 2.377360 3.357525 0.000000 6 H 2.097732 2.421100 3.346442 4.240164 1.077309 7 C 2.374456 3.354575 1.367115 2.129192 2.683381 8 H 3.345883 4.240252 2.099989 2.425533 3.757458 9 C 2.487060 3.419718 2.894006 3.949815 1.524184 10 H 3.333052 4.216692 3.806039 4.878547 2.112845 11 H 2.895212 3.662173 3.394062 4.360383 2.120962 12 C 2.899661 3.956957 2.492303 3.427078 2.550038 13 H 3.791869 4.864770 3.329088 4.217989 3.277730 14 H 3.434748 4.407979 2.922161 3.691892 3.268357 15 C 2.891375 3.604455 3.224585 4.075854 2.250041 16 C 3.224894 4.067626 2.935906 3.655029 2.966910 17 O 4.513861 5.456786 4.527962 5.476605 3.576222 18 C 4.257430 5.229582 3.877598 4.672136 3.719564 19 C 3.850295 4.638987 4.261923 5.240383 2.763916 20 O 5.152423 6.151229 4.514160 5.179545 4.747086 21 O 4.474912 5.132538 5.143601 6.147970 3.218910 22 H 3.390216 4.114757 2.799865 3.225378 3.544457 23 H 2.839627 3.250374 3.463993 4.191291 2.372990 6 7 8 9 10 6 H 0.000000 7 C 3.758910 0.000000 8 H 4.831116 1.077126 0.000000 9 C 2.197846 2.551524 3.518156 0.000000 10 H 2.454229 3.303908 4.196467 1.077068 0.000000 11 H 2.534396 3.241199 4.158836 1.082294 1.754019 12 C 3.515677 1.522269 2.198119 1.560393 2.204665 13 H 4.170626 2.111640 2.459288 2.205965 2.374196 14 H 4.182432 2.116783 2.526536 2.172945 2.900282 15 C 2.698831 2.987774 3.758411 2.837876 2.764081 16 C 3.733186 2.319059 2.766606 3.210672 3.313447 17 O 4.071572 3.608477 4.106036 3.033894 2.418007 18 C 4.476434 2.814256 3.042820 3.333519 3.151507 19 C 2.989169 3.741172 4.500312 2.723494 2.091554 20 O 5.577287 3.277693 3.120748 4.175636 4.045071 21 O 3.051796 4.756497 5.590962 3.192132 2.341463 22 H 4.367337 2.356975 2.518134 3.948994 4.239076 23 H 2.517294 3.620870 4.436860 3.417514 3.425440 11 12 13 14 15 11 H 0.000000 12 C 2.173419 0.000000 13 H 2.921692 1.076135 0.000000 14 H 2.275829 1.082855 1.751695 0.000000 15 C 3.864429 3.187126 3.267328 4.248658 0.000000 16 C 4.266780 2.858711 2.749849 3.890885 1.358934 17 O 4.005135 3.025707 2.387312 3.982542 2.315112 18 C 4.359476 2.738853 2.081072 3.699709 2.307929 19 C 3.693043 3.308293 3.104062 4.327871 1.491433 20 O 5.109244 3.224212 2.358209 3.969041 3.472123 21 O 3.947459 4.140205 3.996335 5.063090 2.440574 22 H 4.938711 3.373843 3.369667 4.284257 2.188941 23 H 4.322049 3.986107 4.234230 4.992248 1.061756 16 17 18 19 20 16 C 0.000000 17 O 2.313206 0.000000 18 C 1.486039 1.396986 0.000000 19 C 2.307144 1.391995 2.287476 0.000000 20 O 2.439929 2.268117 1.191114 3.415486 0.000000 21 O 3.469789 2.267601 3.418207 1.191051 4.483627 22 H 1.060831 3.316282 2.238976 3.346487 2.834422 23 H 2.189001 3.306036 3.338860 2.233880 4.479503 21 22 23 21 O 0.000000 22 H 4.486013 0.000000 23 H 2.821717 2.699575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406721 0.694430 -0.513291 2 1 0 -3.155964 1.243470 -1.051038 3 6 0 -2.420643 -0.711159 -0.490871 4 1 0 -3.179143 -1.262207 -1.013284 5 6 0 -1.339688 1.333092 0.060868 6 1 0 -1.299282 2.406552 -0.020651 7 6 0 -1.364981 -1.349915 0.097833 8 1 0 -1.324064 -2.424219 0.031523 9 6 0 -0.785055 0.784333 1.370212 10 1 0 0.200394 1.198864 1.501091 11 1 0 -1.419372 1.140478 2.171562 12 6 0 -0.771758 -0.775989 1.376894 13 1 0 0.222342 -1.175132 1.479456 14 1 0 -1.372139 -1.134635 2.203629 15 6 0 0.400400 0.677464 -1.205990 16 6 0 0.423593 -0.681217 -1.218175 17 8 0 1.968212 0.007341 0.360103 18 6 0 1.423497 -1.141030 -0.219639 19 6 0 1.404763 1.146340 -0.208101 20 8 0 1.790694 -2.235573 0.073438 21 8 0 1.746385 2.247806 0.089678 22 1 0 -0.071686 -1.353346 -1.872625 23 1 0 -0.023860 1.345490 -1.913854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309916 0.9139004 0.6863823 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.7335154833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000524 0.004142 0.004029 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.582692174 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D+01 4.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D+00 2.99D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.63D-02 6.52D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.86D-04 5.07D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.17D-06 2.72D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-08 2.92D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.56D-06. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.43D-13 9.91D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.86D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 495 with 72 vectors. Isotropic polarizability for W= 0.000000 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001956128 -0.001690878 -0.004742569 2 1 -0.001761347 0.006395694 -0.003186608 3 6 0.001332470 -0.000452292 -0.005294135 4 1 0.000505129 0.006455288 -0.003340481 5 6 0.014697334 -0.018212719 0.022404545 6 1 -0.001526032 0.003717794 -0.005169186 7 6 -0.009203117 -0.019685134 0.022609122 8 1 0.000473295 0.003568809 -0.004747669 9 6 -0.007054375 0.008489770 -0.007931458 10 1 -0.001354180 -0.016858246 0.004959973 11 1 0.001547955 0.001256401 -0.000101733 12 6 0.004244464 0.008179400 -0.007351631 13 1 0.003304883 -0.016820426 0.003996307 14 1 -0.001494944 0.000999336 -0.000076022 15 6 0.004702693 -0.006014219 0.005128013 16 6 -0.001776712 -0.013605245 0.012337265 17 8 0.000160364 -0.001059442 0.003606176 18 6 -0.003231260 0.020453796 -0.009472709 19 6 0.000506843 0.020354357 -0.009817467 20 8 0.001141544 -0.000857469 0.000939826 21 8 -0.001060977 -0.000505251 0.000386182 22 1 0.000278943 0.010041652 -0.009436829 23 1 -0.002476845 0.005849024 -0.005698912 ------------------------------------------------------------------- Cartesian Forces: Max 0.022609122 RMS 0.008482859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018189903 RMS 0.003568445 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.19974 0.00326 0.00577 0.01256 0.01348 Eigenvalues --- 0.01464 0.02076 0.02078 0.02352 0.02610 Eigenvalues --- 0.02755 0.02762 0.03292 0.03675 0.04284 Eigenvalues --- 0.04702 0.04916 0.05337 0.05404 0.05858 Eigenvalues --- 0.06856 0.06950 0.07943 0.09109 0.10479 Eigenvalues --- 0.11714 0.11822 0.12006 0.12980 0.13225 Eigenvalues --- 0.13811 0.14107 0.14516 0.15788 0.18057 Eigenvalues --- 0.20875 0.21420 0.21666 0.23368 0.24829 Eigenvalues --- 0.25072 0.28107 0.31023 0.31277 0.32906 Eigenvalues --- 0.35772 0.36340 0.36928 0.37469 0.38874 Eigenvalues --- 0.39026 0.39172 0.39361 0.39745 0.39879 Eigenvalues --- 0.43054 0.43371 0.50951 0.51660 0.54265 Eigenvalues --- 0.77638 1.01562 1.03129 Eigenvectors required to have negative eigenvalues: A26 A19 R2 R17 R3 1 -0.30285 -0.29150 -0.28894 0.25887 0.20634 R5 D48 D25 D47 D40 1 0.19670 -0.17724 0.17512 0.16453 -0.16123 RFO step: Lambda0=1.226527484D-03 Lambda=-2.30700922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.05121641 RMS(Int)= 0.00165504 Iteration 2 RMS(Cart)= 0.00268243 RMS(Int)= 0.00056625 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00056625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00054 0.00000 -0.00050 -0.00050 2.02775 R2 2.65664 0.00251 0.00000 -0.01508 -0.01487 2.64177 R3 2.58838 -0.00277 0.00000 0.00307 0.00317 2.59155 R4 2.02817 -0.00053 0.00000 -0.00041 -0.00041 2.02776 R5 2.58347 -0.00255 0.00000 0.00385 0.00394 2.58742 R6 2.03582 -0.00057 0.00000 -0.00336 -0.00336 2.03245 R7 2.88029 -0.00125 0.00000 -0.00322 -0.00328 2.87701 R8 2.03547 -0.00056 0.00000 -0.00322 -0.00322 2.03225 R9 2.87667 -0.00138 0.00000 -0.00369 -0.00378 2.87289 R10 2.03536 0.00086 0.00000 0.00061 0.00051 2.03587 R11 2.04524 -0.00044 0.00000 0.00105 0.00105 2.04629 R12 2.94871 0.00010 0.00000 -0.00367 -0.00404 2.94468 R13 3.95246 0.01819 0.00000 0.19343 0.19339 4.14586 R14 2.03360 0.00089 0.00000 0.00138 0.00136 2.03496 R15 2.04630 -0.00048 0.00000 0.00079 0.00079 2.04709 R16 3.93266 0.01809 0.00000 0.19273 0.19277 4.12542 R17 2.56801 0.00228 0.00000 0.01745 0.01786 2.58587 R18 2.81840 -0.00017 0.00000 -0.00841 -0.00840 2.81000 R19 2.00643 -0.00038 0.00000 0.00061 0.00061 2.00703 R20 2.80821 -0.00003 0.00000 -0.00970 -0.00945 2.79876 R21 2.00468 -0.00044 0.00000 0.00004 0.00004 2.00472 R22 2.63992 -0.00096 0.00000 -0.00147 -0.00159 2.63834 R23 2.63049 -0.00092 0.00000 -0.00042 -0.00071 2.62978 R24 2.25088 -0.00111 0.00000 0.00027 0.00027 2.25115 R25 2.25076 -0.00102 0.00000 0.00011 0.00011 2.25088 A1 2.10892 -0.00076 0.00000 -0.00782 -0.00831 2.10062 A2 2.11217 -0.00002 0.00000 -0.00561 -0.00608 2.10609 A3 2.05694 0.00052 0.00000 0.00847 0.00823 2.06517 A4 2.10898 -0.00083 0.00000 -0.00849 -0.00890 2.10008 A5 2.05598 0.00077 0.00000 0.01037 0.01018 2.06616 A6 2.11231 -0.00019 0.00000 -0.00674 -0.00714 2.10517 A7 2.05117 0.00164 0.00000 0.02159 0.02052 2.07169 A8 2.06655 0.00338 0.00000 0.01321 0.01211 2.07866 A9 1.99336 0.00076 0.00000 0.01283 0.01150 2.00486 A10 2.05876 0.00125 0.00000 0.01786 0.01688 2.07564 A11 2.07897 0.00327 0.00000 0.01244 0.01138 2.09035 A12 1.99649 0.00063 0.00000 0.01212 0.01095 2.00744 A13 1.87418 0.00177 0.00000 0.01561 0.01602 1.89020 A14 1.88001 -0.00199 0.00000 -0.01179 -0.01185 1.86816 A15 1.94636 0.00090 0.00000 0.00872 0.00868 1.95504 A16 1.89612 0.00012 0.00000 -0.01239 -0.01212 1.88399 A17 1.95685 -0.00108 0.00000 0.00074 -0.00025 1.95660 A18 1.90803 0.00024 0.00000 -0.00179 -0.00155 1.90647 A19 2.00191 0.00318 0.00000 -0.06472 -0.06527 1.93664 A20 1.94990 0.00055 0.00000 0.00538 0.00534 1.95524 A21 1.87573 0.00144 0.00000 0.01288 0.01331 1.88904 A22 1.87608 -0.00163 0.00000 -0.00716 -0.00723 1.86885 A23 1.95969 -0.00086 0.00000 0.00175 0.00087 1.96057 A24 1.90682 0.00037 0.00000 -0.00096 -0.00074 1.90607 A25 1.89291 0.00007 0.00000 -0.01273 -0.01250 1.88041 A26 2.03677 0.00245 0.00000 -0.07071 -0.07114 1.96563 A27 1.88476 -0.00034 0.00000 -0.00275 -0.00264 1.88212 A28 2.25221 -0.00040 0.00000 -0.01093 -0.01280 2.23941 A29 2.11456 -0.00012 0.00000 -0.00820 -0.01023 2.10433 A30 1.89107 -0.00036 0.00000 -0.00069 -0.00142 1.88964 A31 2.25368 0.00010 0.00000 -0.00373 -0.00693 2.24675 A32 2.13251 -0.00030 0.00000 -0.00846 -0.01152 2.12099 A33 1.92346 0.00125 0.00000 0.00270 0.00218 1.92565 A34 1.73687 0.00609 0.00000 -0.00318 -0.00322 1.73365 A35 1.47033 -0.00324 0.00000 -0.01907 -0.01927 1.45106 A36 1.53277 -0.00148 0.00000 0.00102 0.00114 1.53391 A37 1.86175 -0.00029 0.00000 -0.00015 0.00015 1.86190 A38 2.28776 0.00038 0.00000 0.00357 0.00318 2.29094 A39 2.13302 -0.00015 0.00000 -0.00270 -0.00280 2.13022 A40 1.73847 0.00540 0.00000 -0.00686 -0.00685 1.73162 A41 1.49077 -0.00361 0.00000 -0.02024 -0.02041 1.47036 A42 1.50839 -0.00065 0.00000 0.00595 0.00608 1.51446 A43 1.86341 -0.00024 0.00000 0.00007 0.00007 1.86348 A44 2.27992 0.00038 0.00000 0.00412 0.00387 2.28378 A45 2.13951 -0.00018 0.00000 -0.00369 -0.00361 2.13590 D1 0.00299 -0.00009 0.00000 -0.00078 -0.00079 0.00220 D2 3.02905 -0.00250 0.00000 -0.04846 -0.04854 2.98051 D3 -3.03080 0.00262 0.00000 0.05130 0.05136 -2.97944 D4 -0.00473 0.00022 0.00000 0.00362 0.00360 -0.00113 D5 0.03389 0.00022 0.00000 0.01496 0.01467 0.04855 D6 2.54465 0.00989 0.00000 0.09706 0.09720 2.64185 D7 3.06746 -0.00255 0.00000 -0.03736 -0.03779 3.02967 D8 -0.70496 0.00712 0.00000 0.04473 0.04474 -0.66021 D9 -3.03848 0.00215 0.00000 0.03309 0.03343 -3.00505 D10 0.69342 -0.00727 0.00000 -0.04683 -0.04681 0.64661 D11 -0.01265 -0.00031 0.00000 -0.01481 -0.01459 -0.02724 D12 -2.56393 -0.00973 0.00000 -0.09473 -0.09483 -2.65876 D13 2.83793 -0.00640 0.00000 -0.03025 -0.03069 2.80723 D14 -1.40592 -0.00637 0.00000 -0.04270 -0.04279 -1.44871 D15 0.68770 -0.00682 0.00000 -0.04724 -0.04716 0.64054 D16 -0.91444 0.00322 0.00000 0.05227 0.05193 -0.86251 D17 1.12490 0.00325 0.00000 0.03982 0.03984 1.16473 D18 -3.06467 0.00280 0.00000 0.03529 0.03547 -3.02920 D19 -0.63019 0.00651 0.00000 0.04044 0.04035 -0.58984 D20 -2.78727 0.00624 0.00000 0.02594 0.02639 -2.76088 D21 1.46153 0.00626 0.00000 0.03787 0.03794 1.49947 D22 3.08165 -0.00275 0.00000 -0.03861 -0.03881 3.04283 D23 0.92456 -0.00301 0.00000 -0.05311 -0.05277 0.87179 D24 -1.10982 -0.00300 0.00000 -0.04118 -0.04122 -1.15104 D25 -0.79320 -0.00158 0.00000 0.01512 0.01504 -0.77816 D26 -2.82195 -0.00024 0.00000 0.02707 0.02684 -2.79511 D27 1.35056 0.00007 0.00000 0.03721 0.03704 1.38760 D28 -0.03838 0.00034 0.00000 0.00553 0.00552 -0.03286 D29 2.07050 0.00199 0.00000 0.02726 0.02733 2.09783 D30 -2.11193 0.00177 0.00000 0.01172 0.01169 -2.10024 D31 -2.14077 -0.00182 0.00000 -0.02116 -0.02125 -2.16202 D32 -0.03189 -0.00017 0.00000 0.00056 0.00056 -0.03133 D33 2.06887 -0.00038 0.00000 -0.01498 -0.01508 2.05379 D34 2.03863 -0.00142 0.00000 -0.00484 -0.00483 2.03380 D35 -2.13567 0.00022 0.00000 0.01689 0.01697 -2.11869 D36 -0.03491 0.00001 0.00000 0.00134 0.00134 -0.03358 D37 0.13025 -0.00021 0.00000 -0.01261 -0.01198 0.11827 D38 -1.72426 0.00077 0.00000 -0.00982 -0.00938 -1.73364 D39 2.41013 0.00040 0.00000 -0.00784 -0.00748 2.40265 D40 0.80639 0.00182 0.00000 -0.01862 -0.01858 0.78780 D41 -1.34470 0.00068 0.00000 -0.03548 -0.03535 -1.38005 D42 2.82970 0.00071 0.00000 -0.02678 -0.02660 2.80310 D43 -0.12099 0.00095 0.00000 0.01631 0.01561 -0.10538 D44 1.72886 -0.00016 0.00000 0.01357 0.01327 1.74212 D45 -2.41310 0.00026 0.00000 0.01279 0.01247 -2.40063 D46 0.01463 -0.00017 0.00000 -0.00272 -0.00271 0.01192 D47 -3.01027 0.00534 0.00000 0.12406 0.12388 -2.88639 D48 2.88590 -0.00381 0.00000 -0.09512 -0.09471 2.79119 D49 -0.13900 0.00170 0.00000 0.03166 0.03188 -0.10712 D50 -1.56090 0.00282 0.00000 0.00260 0.00284 -1.55807 D51 -0.02380 0.00056 0.00000 -0.02079 -0.02071 -0.04451 D52 3.08957 -0.00110 0.00000 -0.00030 -0.00016 3.08941 D53 1.82549 0.00616 0.00000 0.08688 0.08696 1.91245 D54 -2.92060 0.00390 0.00000 0.06348 0.06341 -2.85718 D55 0.19277 0.00225 0.00000 0.08397 0.08396 0.27674 D56 1.51433 -0.00197 0.00000 0.00420 0.00393 1.51825 D57 -0.00048 -0.00028 0.00000 0.02526 0.02515 0.02467 D58 -3.10294 0.00155 0.00000 0.00364 0.00338 -3.09956 D59 -1.73419 -0.00698 0.00000 -0.11163 -0.11143 -1.84562 D60 3.03419 -0.00529 0.00000 -0.09057 -0.09021 2.94398 D61 -0.06827 -0.00346 0.00000 -0.11220 -0.11198 -0.18024 D62 -1.72964 -0.00482 0.00000 -0.03026 -0.03008 -1.75972 D63 -0.01509 0.00063 0.00000 -0.03907 -0.03900 -0.05409 D64 3.09164 -0.00098 0.00000 -0.01964 -0.01953 3.07211 D65 1.74578 0.00387 0.00000 0.02445 0.02435 1.77013 D66 0.02372 -0.00072 0.00000 0.03754 0.03747 0.06118 D67 -3.09246 0.00076 0.00000 0.01893 0.01892 -3.07354 Item Value Threshold Converged? Maximum Force 0.018190 0.000450 NO RMS Force 0.003568 0.000300 NO Maximum Displacement 0.195076 0.001800 NO RMS Displacement 0.052359 0.001200 NO Predicted change in Energy=-1.279198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070759 3.141823 1.774401 2 1 0 2.637376 3.684829 2.506184 3 6 0 0.678677 3.062600 1.875103 4 1 0 0.165601 3.546028 2.684103 5 6 0 2.667735 2.679127 0.629742 6 1 0 3.724555 2.831455 0.500555 7 6 0 -0.020419 2.528448 0.825980 8 1 0 -1.094613 2.578486 0.837466 9 6 0 2.114298 1.429321 -0.040737 10 1 0 2.462018 1.410191 -1.060237 11 1 0 2.541722 0.577647 0.473579 12 6 0 0.560381 1.357056 0.050270 13 1 0 0.094417 1.331389 -0.920212 14 1 0 0.275789 0.454271 0.577026 15 6 0 1.848960 4.171828 -0.802214 16 6 0 0.483381 4.127632 -0.726630 17 8 0 1.104940 2.852940 -2.548293 18 6 0 -0.017358 3.303180 -1.850470 19 6 0 2.264871 3.385682 -1.993903 20 8 0 -1.125560 3.030578 -2.192040 21 8 0 3.342330 3.196101 -2.464953 22 1 0 -0.169203 4.731388 -0.147817 23 1 0 2.510178 4.877374 -0.362892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073041 0.000000 3 C 1.397966 2.149868 0.000000 4 H 2.149550 2.482054 1.073047 0.000000 5 C 1.371390 2.129176 2.377883 3.351505 0.000000 6 H 2.110463 2.435725 3.349654 4.236112 1.075529 7 C 2.376711 3.350251 1.369202 2.126662 2.699516 8 H 3.348846 4.235133 2.110833 2.436051 3.769422 9 C 2.495853 3.442053 2.898111 3.962653 1.522448 10 H 3.344668 4.233685 3.811428 4.884200 2.123334 11 H 2.913578 3.714191 3.407373 4.398141 2.111038 12 C 2.905041 3.970384 2.500578 3.447394 2.554330 13 H 3.800597 4.872937 3.339497 4.230931 3.292525 14 H 3.446528 4.442437 2.941208 3.743110 3.267135 15 C 2.783712 3.435734 3.125376 3.921700 2.224645 16 C 3.121978 3.909841 2.818058 3.474528 2.951155 17 O 4.438686 5.346787 4.448830 5.361034 3.545764 18 C 4.186401 5.116024 3.797662 4.544755 3.708183 19 C 3.781172 4.525376 4.193995 5.129949 2.746822 20 O 5.095241 6.054836 4.449489 5.070459 4.740787 21 O 4.426281 5.044603 5.094012 6.060267 3.209281 22 H 3.352473 4.001986 2.756078 3.088194 3.586725 23 H 2.788054 3.109652 3.414150 4.068624 2.417113 6 7 8 9 10 6 H 0.000000 7 C 3.771279 0.000000 8 H 4.837549 1.075420 0.000000 9 C 2.202703 2.552704 3.519791 0.000000 10 H 2.459688 3.312221 4.197120 1.077338 0.000000 11 H 2.545481 3.239503 4.166377 1.082848 1.747018 12 C 3.519746 1.520268 2.202402 1.558257 2.202787 13 H 4.176922 2.120218 2.461397 2.205218 2.373047 14 H 4.189372 2.109960 2.541284 2.170822 2.893788 15 C 2.647954 2.974272 3.727186 2.858600 2.840608 16 C 3.700172 2.285126 2.708563 3.226643 3.377986 17 O 4.019741 3.571756 4.046816 3.055050 2.477396 18 C 4.444295 2.786324 2.985072 3.366072 3.217947 19 C 2.942816 3.729496 4.467029 2.768551 2.193892 20 O 5.550976 3.252985 3.063209 4.205807 4.096016 21 O 3.012193 4.752271 5.565418 3.241357 2.436729 22 H 4.380809 2.413164 2.542077 4.016154 4.334304 23 H 2.531015 3.651683 4.440750 3.485624 3.536943 11 12 13 14 15 11 H 0.000000 12 C 2.170802 0.000000 13 H 2.915489 1.076855 0.000000 14 H 2.271645 1.083275 1.744693 0.000000 15 C 3.876300 3.210936 3.340724 4.265841 0.000000 16 C 4.275472 2.878471 2.829796 3.903357 1.368384 17 O 4.046357 3.047415 2.446818 4.026005 2.311238 18 C 4.402116 2.781006 2.183079 3.754325 2.310094 19 C 3.748356 3.346528 3.175500 4.377133 1.486986 20 O 5.154740 3.266654 2.448088 4.033468 3.475894 21 O 4.016497 4.177041 4.051211 5.116145 2.438626 22 H 4.998881 3.457984 3.496582 4.360866 2.194158 23 H 4.380448 4.045374 4.326721 5.043786 1.062077 16 17 18 19 20 16 C 0.000000 17 O 2.308600 0.000000 18 C 1.481039 1.396148 0.000000 19 C 2.308718 1.391618 2.288220 0.000000 20 O 2.437139 2.265745 1.191257 3.414730 0.000000 21 O 3.473199 2.265086 3.417098 1.191112 4.479276 22 H 1.060854 3.303679 2.227523 3.338214 2.825990 23 H 2.191421 3.293783 3.328575 2.223852 4.469343 21 22 23 21 O 0.000000 22 H 4.478515 0.000000 23 H 2.817414 2.691961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340389 0.695294 -0.566450 2 1 0 -3.018379 1.235147 -1.199148 3 6 0 -2.353787 -0.702465 -0.546532 4 1 0 -3.041006 -1.246575 -1.165485 5 6 0 -1.325047 1.345666 0.086855 6 1 0 -1.248768 2.414008 -0.011074 7 6 0 -1.352317 -1.353473 0.122768 8 1 0 -1.280349 -2.423183 0.038684 9 6 0 -0.816712 0.785904 1.408260 10 1 0 0.160778 1.197890 1.596502 11 1 0 -1.484254 1.143692 2.182169 12 6 0 -0.808093 -0.772300 1.417863 13 1 0 0.177362 -1.175041 1.580014 14 1 0 -1.445603 -1.127334 2.218499 15 6 0 0.372769 0.683531 -1.189095 16 6 0 0.387631 -0.684736 -1.199038 17 8 0 1.944132 0.000622 0.362123 18 6 0 1.404300 -1.145072 -0.225410 19 6 0 1.397653 1.143113 -0.214659 20 8 0 1.777226 -2.239079 0.062980 21 8 0 1.757057 2.240124 0.078842 22 1 0 -0.044439 -1.348072 -1.905233 23 1 0 0.001297 1.343348 -1.933849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165050 0.9259922 0.6975440 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8640948499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.59D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000041 0.004633 0.001539 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.595468182 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D+01 4.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D+00 2.95D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.27D-02 6.26D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.58D-04 4.93D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.10D-06 2.76D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-08 2.93D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.55D-06. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.57D-13 9.21D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 496 with 72 vectors. Isotropic polarizability for W= 0.000000 95.73 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. Calling FoFJK, ICntrl= 100127 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 -0.001270461 -0.002034313 -0.000217180 2 1 -0.001019475 0.003521966 -0.002050499 3 6 0.001337570 -0.001337179 -0.000568827 4 1 0.000296116 0.003557008 -0.002135513 5 6 0.006885025 -0.008306609 0.011405502 6 1 -0.000816880 0.002118816 -0.002948886 7 6 -0.004115864 -0.008765876 0.011353211 8 1 0.000215547 0.002105742 -0.002806301 9 6 -0.003373473 0.005986929 -0.004491117 10 1 -0.001094727 -0.011260264 0.002414526 11 1 0.000825259 0.000438269 -0.000122437 12 6 0.001623465 0.005811928 -0.003929031 13 1 0.002611720 -0.011356786 0.001707400 14 1 -0.000757974 0.000395029 0.000052730 15 6 0.003483218 -0.006036789 0.003694607 16 6 -0.001764348 -0.011415062 0.009007058 17 8 0.000095081 -0.001482202 0.001687552 18 6 -0.002091743 0.014424067 -0.006697036 19 6 0.000051225 0.014077557 -0.006564349 20 8 0.000085300 -0.001036138 0.000850567 21 8 0.000009227 -0.000621128 0.000388826 22 1 0.000698069 0.007123624 -0.006444186 23 1 -0.001911879 0.004091412 -0.003586618 ------------------------------------------------------------------- Cartesian Forces: Max 0.014424067 RMS 0.005167006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010352991 RMS 0.001940075 Search for a saddle point. Step number 6 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 0 0 0 0 0 Eigenvalues --- -0.22288 0.00289 0.00557 0.01199 0.01249 Eigenvalues --- 0.01498 0.02094 0.02139 0.02176 0.02447 Eigenvalues --- 0.02633 0.02735 0.03068 0.03494 0.04207 Eigenvalues --- 0.04580 0.04639 0.05316 0.05365 0.05760 Eigenvalues --- 0.07024 0.07038 0.07772 0.09170 0.10337 Eigenvalues --- 0.11467 0.12079 0.12214 0.13430 0.13818 Eigenvalues --- 0.14121 0.14337 0.14698 0.15938 0.18452 Eigenvalues --- 0.21280 0.21694 0.22316 0.23753 0.25291 Eigenvalues --- 0.25400 0.28240 0.30952 0.32151 0.32834 Eigenvalues --- 0.36443 0.36679 0.37112 0.37424 0.39413 Eigenvalues --- 0.39474 0.39725 0.39831 0.39943 0.41699 Eigenvalues --- 0.42962 0.43340 0.51224 0.52080 0.53593 Eigenvalues --- 0.86970 1.01629 1.03205 Eigenvectors required to have negative eigenvalues: R2 R17 A26 A19 R3 1 -0.28838 0.27688 -0.27277 -0.26600 0.21916 R5 D48 D47 D8 D25 1 0.21148 -0.16884 0.15991 -0.15872 0.15808 RFO step: Lambda0=2.480447860D-04 Lambda=-1.07900602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.03626591 RMS(Int)= 0.00110578 Iteration 2 RMS(Cart)= 0.00149233 RMS(Int)= 0.00049426 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00049426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02775 -0.00015 0.00000 -0.00001 -0.00001 2.02774 R2 2.64177 0.00036 0.00000 -0.00337 -0.00327 2.63850 R3 2.59155 -0.00027 0.00000 -0.00030 -0.00023 2.59132 R4 2.02776 -0.00015 0.00000 0.00001 0.00001 2.02777 R5 2.58742 -0.00016 0.00000 0.00122 0.00124 2.58866 R6 2.03245 -0.00015 0.00000 -0.00191 -0.00191 2.03054 R7 2.87701 0.00018 0.00000 -0.00296 -0.00298 2.87403 R8 2.03225 -0.00015 0.00000 -0.00181 -0.00181 2.03044 R9 2.87289 0.00022 0.00000 -0.00169 -0.00175 2.87114 R10 2.03587 0.00128 0.00000 0.00172 0.00167 2.03755 R11 2.04629 -0.00008 0.00000 0.00184 0.00184 2.04812 R12 2.94468 0.00001 0.00000 -0.00113 -0.00144 2.94324 R13 4.14586 0.01035 0.00000 0.19866 0.19867 4.34453 R14 2.03496 0.00134 0.00000 0.00210 0.00200 2.03696 R15 2.04709 -0.00010 0.00000 0.00145 0.00145 2.04854 R16 4.12542 0.01022 0.00000 0.19570 0.19570 4.32112 R17 2.58587 0.00150 0.00000 0.00709 0.00761 2.59348 R18 2.81000 -0.00064 0.00000 -0.00645 -0.00649 2.80350 R19 2.00703 0.00004 0.00000 0.00144 0.00144 2.00848 R20 2.79876 -0.00060 0.00000 -0.00359 -0.00323 2.79552 R21 2.00472 0.00011 0.00000 0.00209 0.00209 2.00681 R22 2.63834 -0.00011 0.00000 0.00034 0.00019 2.63853 R23 2.62978 -0.00004 0.00000 0.00344 0.00309 2.63287 R24 2.25115 -0.00009 0.00000 0.00001 0.00001 2.25116 R25 2.25088 -0.00005 0.00000 0.00011 0.00011 2.25098 A1 2.10062 -0.00041 0.00000 -0.00862 -0.00915 2.09146 A2 2.10609 -0.00004 0.00000 -0.00530 -0.00582 2.10026 A3 2.06517 0.00016 0.00000 0.00664 0.00653 2.07170 A4 2.10008 -0.00043 0.00000 -0.00868 -0.00914 2.09094 A5 2.06616 0.00027 0.00000 0.00726 0.00715 2.07331 A6 2.10517 -0.00010 0.00000 -0.00553 -0.00597 2.09919 A7 2.07169 0.00061 0.00000 0.01562 0.01480 2.08649 A8 2.07866 0.00135 0.00000 0.00663 0.00611 2.08477 A9 2.00486 0.00028 0.00000 0.01122 0.01029 2.01516 A10 2.07564 0.00042 0.00000 0.01262 0.01206 2.08769 A11 2.09035 0.00132 0.00000 0.00369 0.00327 2.09362 A12 2.00744 0.00024 0.00000 0.01006 0.00941 2.01685 A13 1.89020 0.00215 0.00000 0.02793 0.02815 1.91835 A14 1.86816 -0.00150 0.00000 -0.01137 -0.01138 1.85678 A15 1.95504 0.00031 0.00000 0.00671 0.00668 1.96172 A16 1.88399 -0.00050 0.00000 -0.01507 -0.01490 1.86909 A17 1.95660 -0.00100 0.00000 -0.00514 -0.00598 1.95062 A18 1.90647 0.00048 0.00000 -0.00416 -0.00401 1.90247 A19 1.93664 0.00253 0.00000 -0.04737 -0.04779 1.88885 A20 1.95524 0.00006 0.00000 0.00529 0.00530 1.96054 A21 1.88904 0.00210 0.00000 0.02700 0.02725 1.91629 A22 1.86885 -0.00125 0.00000 -0.00860 -0.00863 1.86021 A23 1.96057 -0.00095 0.00000 -0.00638 -0.00720 1.95336 A24 1.90607 0.00055 0.00000 -0.00379 -0.00365 1.90243 A25 1.88041 -0.00056 0.00000 -0.01442 -0.01426 1.86615 A26 1.96563 0.00229 0.00000 -0.05177 -0.05228 1.91335 A27 1.88212 -0.00007 0.00000 0.00010 0.00041 1.88253 A28 2.23941 -0.00058 0.00000 -0.01555 -0.01686 2.22255 A29 2.10433 -0.00022 0.00000 -0.00838 -0.00983 2.09449 A30 1.88964 -0.00007 0.00000 -0.00071 -0.00160 1.88804 A31 2.24675 -0.00041 0.00000 -0.01370 -0.01686 2.22990 A32 2.12099 -0.00038 0.00000 -0.01281 -0.01599 2.10500 A33 1.92565 0.00059 0.00000 -0.00058 -0.00089 1.92475 A34 1.73365 0.00158 0.00000 -0.02706 -0.02699 1.70666 A35 1.45106 -0.00152 0.00000 -0.00944 -0.00964 1.44142 A36 1.53391 -0.00017 0.00000 0.01353 0.01357 1.54749 A37 1.86190 -0.00024 0.00000 -0.00060 -0.00038 1.86152 A38 2.29094 0.00031 0.00000 0.00044 0.00015 2.29108 A39 2.13022 -0.00006 0.00000 0.00051 0.00034 2.13056 A40 1.73162 0.00142 0.00000 -0.02494 -0.02498 1.70663 A41 1.47036 -0.00170 0.00000 -0.01079 -0.01087 1.45948 A42 1.51446 0.00015 0.00000 0.01502 0.01512 1.52958 A43 1.86348 -0.00024 0.00000 -0.00066 -0.00085 1.86263 A44 2.28378 0.00034 0.00000 0.00267 0.00263 2.28642 A45 2.13590 -0.00010 0.00000 -0.00187 -0.00183 2.13407 D1 0.00220 -0.00005 0.00000 -0.00159 -0.00158 0.00062 D2 2.98051 -0.00190 0.00000 -0.04984 -0.04981 2.93070 D3 -2.97944 0.00200 0.00000 0.04996 0.04996 -2.92948 D4 -0.00113 0.00015 0.00000 0.00171 0.00172 0.00059 D5 0.04855 0.00043 0.00000 0.01493 0.01479 0.06334 D6 2.64185 0.00493 0.00000 0.08410 0.08417 2.72602 D7 3.02967 -0.00166 0.00000 -0.03710 -0.03732 2.99235 D8 -0.66021 0.00284 0.00000 0.03207 0.03206 -0.62815 D9 -3.00505 0.00142 0.00000 0.02899 0.02917 -2.97588 D10 0.64661 -0.00292 0.00000 -0.03078 -0.03072 0.61590 D11 -0.02724 -0.00046 0.00000 -0.01970 -0.01960 -0.04683 D12 -2.65876 -0.00481 0.00000 -0.07948 -0.07949 -2.73824 D13 2.80723 -0.00234 0.00000 -0.01803 -0.01817 2.78906 D14 -1.44871 -0.00263 0.00000 -0.02745 -0.02754 -1.47625 D15 0.64054 -0.00281 0.00000 -0.03592 -0.03586 0.60468 D16 -0.86251 0.00207 0.00000 0.05000 0.04992 -0.81259 D17 1.16473 0.00179 0.00000 0.04058 0.04055 1.20528 D18 -3.02920 0.00160 0.00000 0.03211 0.03222 -2.99698 D19 -0.58984 0.00256 0.00000 0.02398 0.02390 -0.56594 D20 -2.76088 0.00222 0.00000 0.00920 0.00940 -2.75149 D21 1.49947 0.00247 0.00000 0.01691 0.01698 1.51645 D22 3.04283 -0.00166 0.00000 -0.03437 -0.03450 3.00834 D23 0.87179 -0.00199 0.00000 -0.04915 -0.04900 0.82279 D24 -1.15104 -0.00175 0.00000 -0.04144 -0.04142 -1.19245 D25 -0.77816 -0.00135 0.00000 0.00357 0.00325 -0.77491 D26 -2.79511 -0.00043 0.00000 0.01033 0.01013 -2.78498 D27 1.38760 -0.00009 0.00000 0.02859 0.02823 1.41583 D28 -0.03286 0.00023 0.00000 0.00829 0.00829 -0.02457 D29 2.09783 0.00233 0.00000 0.04280 0.04270 2.14053 D30 -2.10024 0.00139 0.00000 0.01818 0.01812 -2.08212 D31 -2.16202 -0.00207 0.00000 -0.02926 -0.02917 -2.19118 D32 -0.03133 0.00002 0.00000 0.00525 0.00524 -0.02609 D33 2.05379 -0.00091 0.00000 -0.01937 -0.01933 2.03446 D34 2.03380 -0.00113 0.00000 -0.00439 -0.00435 2.02946 D35 -2.11869 0.00096 0.00000 0.03012 0.03006 -2.08863 D36 -0.03358 0.00003 0.00000 0.00549 0.00549 -0.02809 D37 0.11827 -0.00073 0.00000 -0.01658 -0.01633 0.10194 D38 -1.73364 -0.00016 0.00000 -0.01585 -0.01580 -1.74944 D39 2.40265 -0.00026 0.00000 -0.01303 -0.01293 2.38972 D40 0.78780 0.00120 0.00000 -0.01289 -0.01263 0.77518 D41 -1.38005 0.00025 0.00000 -0.03477 -0.03443 -1.41448 D42 2.80310 0.00052 0.00000 -0.01661 -0.01644 2.78665 D43 -0.10538 0.00095 0.00000 0.01853 0.01802 -0.08735 D44 1.74212 0.00037 0.00000 0.01875 0.01883 1.76096 D45 -2.40063 0.00052 0.00000 0.01816 0.01802 -2.38261 D46 0.01192 -0.00011 0.00000 -0.00659 -0.00653 0.00540 D47 -2.88639 0.00391 0.00000 0.12095 0.12044 -2.76595 D48 2.79119 -0.00278 0.00000 -0.08006 -0.07953 2.71166 D49 -0.10712 0.00123 0.00000 0.04748 0.04744 -0.05968 D50 -1.55807 0.00120 0.00000 0.00127 0.00132 -1.55675 D51 -0.04451 -0.00022 0.00000 -0.01750 -0.01752 -0.06203 D52 3.08941 -0.00032 0.00000 0.00243 0.00248 3.09189 D53 1.91245 0.00371 0.00000 0.06993 0.06994 1.98239 D54 -2.85718 0.00229 0.00000 0.05116 0.05110 -2.80608 D55 0.27674 0.00219 0.00000 0.07109 0.07110 0.34783 D56 1.51825 -0.00076 0.00000 0.01056 0.01036 1.52861 D57 0.02467 0.00042 0.00000 0.02838 0.02830 0.05298 D58 -3.09956 0.00051 0.00000 0.00471 0.00457 -3.09499 D59 -1.84562 -0.00445 0.00000 -0.10629 -0.10617 -1.95179 D60 2.94398 -0.00327 0.00000 -0.08846 -0.08822 2.85576 D61 -0.18024 -0.00317 0.00000 -0.11214 -0.11196 -0.29220 D62 -1.75972 -0.00183 0.00000 -0.00914 -0.00907 -1.76879 D63 -0.05409 -0.00059 0.00000 -0.04012 -0.04007 -0.09416 D64 3.07211 -0.00067 0.00000 -0.01912 -0.01902 3.05309 D65 1.77013 0.00153 0.00000 0.00707 0.00697 1.77710 D66 0.06118 0.00052 0.00000 0.03625 0.03621 0.09739 D67 -3.07354 0.00061 0.00000 0.01837 0.01834 -3.05520 Item Value Threshold Converged? Maximum Force 0.010353 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.142019 0.001800 NO RMS Displacement 0.036660 0.001200 NO Predicted change in Energy=-6.250930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070512 3.137030 1.761739 2 1 0 2.621968 3.742527 2.455044 3 6 0 0.679559 3.062962 1.857808 4 1 0 0.167906 3.612487 2.624406 5 6 0 2.680383 2.640401 0.638445 6 1 0 3.730004 2.812150 0.485528 7 6 0 -0.023716 2.496780 0.827588 8 1 0 -1.095676 2.568754 0.813764 9 6 0 2.117488 1.395403 -0.029517 10 1 0 2.460694 1.339185 -1.050113 11 1 0 2.541736 0.547964 0.496342 12 6 0 0.564362 1.323417 0.062221 13 1 0 0.106455 1.256236 -0.911277 14 1 0 0.283997 0.428074 0.605268 15 6 0 1.851360 4.160509 -0.768990 16 6 0 0.482332 4.109656 -0.687198 17 8 0 1.100723 2.894989 -2.548445 18 6 0 -0.020887 3.339397 -1.845593 19 6 0 2.261699 3.427141 -1.991575 20 8 0 -1.129974 3.083479 -2.197076 21 8 0 3.336005 3.256594 -2.477024 22 1 0 -0.161738 4.761182 -0.150127 23 1 0 2.495641 4.893057 -0.347206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073034 0.000000 3 C 1.396233 2.142768 0.000000 4 H 2.142466 2.463334 1.073051 0.000000 5 C 1.371267 2.125588 2.380904 3.346869 0.000000 6 H 2.118531 2.443836 3.354292 4.231297 1.074516 7 C 2.380830 3.346662 1.369858 2.123694 2.714508 8 H 3.353557 4.229944 2.117954 2.442222 3.780807 9 C 2.498814 3.454929 2.900067 3.969841 1.520870 10 H 3.360208 4.253021 3.820975 4.891509 2.143048 11 H 2.920026 3.748091 3.412699 4.422107 2.101835 12 C 2.906207 3.976360 2.502683 3.458585 2.558130 13 H 3.813125 4.882783 3.355673 4.249324 3.307969 14 H 3.444925 4.457958 2.944140 3.772384 3.261620 15 C 2.738636 3.341099 3.078604 3.827465 2.231341 16 C 3.076622 3.819229 2.758899 3.363445 2.957612 17 O 4.424563 5.297868 4.429522 5.305030 3.566007 18 C 4.174655 5.063860 3.779183 4.482312 3.735760 19 C 3.769361 4.472324 4.177744 5.072042 2.776916 20 O 5.090992 6.012790 4.440374 5.021060 4.770254 21 O 4.425255 5.007122 5.087728 6.015655 3.242789 22 H 3.357981 3.946338 2.761075 3.020960 3.632796 23 H 2.777051 3.031877 3.392564 3.986062 2.465785 6 7 8 9 10 6 H 0.000000 7 C 3.782443 0.000000 8 H 4.842950 1.074463 0.000000 9 C 2.207409 2.555859 3.523109 0.000000 10 H 2.477694 3.322360 4.199243 1.078224 0.000000 11 H 2.557076 3.238696 4.173143 1.083821 1.739000 12 C 3.523748 1.519343 2.207127 1.557497 2.198546 13 H 4.183544 2.139988 2.478627 2.200255 2.359787 14 H 4.192031 2.103249 2.555285 2.168033 2.882433 15 C 2.630816 2.972031 3.704567 2.874623 2.900032 16 C 3.688655 2.269809 2.667841 3.236271 3.423614 17 O 4.015591 3.580577 4.029274 3.102832 2.552459 18 C 4.447617 2.802840 2.970058 3.413194 3.285099 19 C 2.944516 3.746515 4.458556 2.828149 2.299024 20 O 5.557821 3.273624 3.054714 4.253695 4.153430 21 O 3.021503 4.773417 5.562572 3.307432 2.545330 22 H 4.398685 2.470322 2.570615 4.066679 4.404223 23 H 2.558764 3.670075 4.432584 3.532352 3.622887 11 12 13 14 15 11 H 0.000000 12 C 2.167901 0.000000 13 H 2.900627 1.077910 0.000000 14 H 2.263543 1.084042 1.737033 0.000000 15 C 3.889495 3.224339 3.391127 4.275078 0.000000 16 C 4.281070 2.886431 2.886781 3.906898 1.372411 17 O 4.105578 3.094042 2.520793 4.086395 2.308994 18 C 4.454637 2.836625 2.286640 3.817784 2.310542 19 C 3.815470 3.394802 3.244218 4.432754 1.483550 20 O 5.211986 3.327614 2.553596 4.111402 3.476748 21 O 4.099811 4.226930 4.108891 5.178398 2.436927 22 H 5.047563 3.520019 3.596655 4.420987 2.190060 23 H 4.426459 4.079191 4.387808 5.072934 1.062840 16 17 18 19 20 16 C 0.000000 17 O 2.306960 0.000000 18 C 1.479328 1.396247 0.000000 19 C 2.309410 1.393252 2.288931 0.000000 20 O 2.435633 2.266054 1.191264 3.415227 0.000000 21 O 3.474859 2.265468 3.416765 1.191168 4.478092 22 H 1.061959 3.290655 2.217187 3.323197 2.818186 23 H 2.186944 3.283828 3.315409 2.215308 4.454400 21 22 23 21 O 0.000000 22 H 4.462336 0.000000 23 H 2.814312 2.667938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314482 0.688843 -0.609624 2 1 0 -2.928496 1.216621 -1.313783 3 6 0 -2.318678 -0.707296 -0.593977 4 1 0 -2.935656 -1.246555 -1.286780 5 6 0 -1.345367 1.352416 0.098091 6 1 0 -1.242747 2.416216 -0.013185 7 6 0 -1.355792 -1.361911 0.127717 8 1 0 -1.249932 -2.426548 0.028665 9 6 0 -0.868696 0.784976 1.426188 10 1 0 0.097462 1.194035 1.674737 11 1 0 -1.566406 1.137019 2.177143 12 6 0 -0.856238 -0.772440 1.435912 13 1 0 0.121199 -1.165607 1.663786 14 1 0 -1.527024 -1.125934 2.210660 15 6 0 0.366732 0.684634 -1.167479 16 6 0 0.379033 -0.687716 -1.171464 17 8 0 1.944486 0.004640 0.375165 18 6 0 1.416700 -1.142679 -0.220325 19 6 0 1.406143 1.146222 -0.214860 20 8 0 1.798582 -2.235014 0.062658 21 8 0 1.772614 2.242996 0.070914 22 1 0 0.015207 -1.339161 -1.927115 23 1 0 0.034806 1.328645 -1.945106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084824 0.9197717 0.6960269 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.1569434683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000350 0.006535 -0.001151 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601795419 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D+01 4.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D+00 2.96D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.26D-02 6.18D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.64D-04 4.79D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.33D-06 3.29D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.72D-08 3.14D-05. 69 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-10 1.50D-06. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.10D-13 9.50D-08. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 72 vectors. Isotropic polarizability for W= 0.000000 95.93 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. Calling FoFJK, ICntrl= 100127 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 -0.000561775 -0.001000523 0.000584519 2 1 -0.000405446 0.001289172 -0.000838047 3 6 0.000663476 -0.000850303 0.000617564 4 1 0.000138648 0.001304895 -0.000875255 5 6 0.002183649 -0.002816065 0.003790886 6 1 -0.000326973 0.000921545 -0.001183945 7 6 -0.001299832 -0.002567044 0.003463959 8 1 0.000074326 0.000834059 -0.001094599 9 6 -0.000945138 0.002626982 -0.001640663 10 1 -0.000331566 -0.005222917 0.001296148 11 1 0.000166151 -0.000019948 -0.000099730 12 6 0.000229523 0.002553173 -0.001337601 13 1 0.001208942 -0.005442236 0.000965872 14 1 -0.000130411 0.000109171 0.000142878 15 6 0.001801235 -0.002702371 0.001413502 16 6 -0.001161822 -0.005626052 0.004458691 17 8 -0.000035789 -0.000557782 0.000304662 18 6 -0.000841338 0.006478648 -0.003292063 19 6 -0.000139886 0.006287592 -0.003008609 20 8 -0.000129482 -0.000431085 0.000374532 21 8 0.000169289 -0.000168749 0.000107852 22 1 0.000610302 0.003293088 -0.002865508 23 1 -0.000936084 0.001706750 -0.001285043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478648 RMS 0.002197086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004603314 RMS 0.000794634 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.23213 0.00203 0.00511 0.01145 0.01207 Eigenvalues --- 0.01451 0.01915 0.01998 0.02175 0.02346 Eigenvalues --- 0.02526 0.02677 0.02971 0.03344 0.04134 Eigenvalues --- 0.04354 0.04429 0.05290 0.05348 0.05734 Eigenvalues --- 0.06994 0.07120 0.07534 0.09209 0.10103 Eigenvalues --- 0.11052 0.12062 0.12214 0.13356 0.13923 Eigenvalues --- 0.14138 0.14366 0.14836 0.16532 0.18817 Eigenvalues --- 0.21538 0.21723 0.22655 0.23917 0.25443 Eigenvalues --- 0.25613 0.28231 0.30812 0.32470 0.32775 Eigenvalues --- 0.36433 0.36745 0.37034 0.37339 0.39670 Eigenvalues --- 0.39726 0.39762 0.39839 0.39942 0.42553 Eigenvalues --- 0.42850 0.43224 0.50971 0.52685 0.53454 Eigenvalues --- 0.91300 1.01689 1.03290 Eigenvectors required to have negative eigenvalues: R2 R17 A26 A19 R3 1 -0.28467 0.27938 -0.26532 -0.26030 0.22111 R5 A40 D48 D8 A34 1 0.21633 -0.16628 -0.16286 -0.15993 -0.15859 RFO step: Lambda0=1.363130456D-05 Lambda=-2.95117204D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02801302 RMS(Int)= 0.00049262 Iteration 2 RMS(Cart)= 0.00068982 RMS(Int)= 0.00022644 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02774 -0.00002 0.00000 0.00017 0.00017 2.02791 R2 2.63850 -0.00016 0.00000 0.00205 0.00207 2.64056 R3 2.59132 0.00027 0.00000 -0.00225 -0.00222 2.58909 R4 2.02777 -0.00002 0.00000 0.00014 0.00014 2.02791 R5 2.58866 0.00031 0.00000 -0.00006 -0.00007 2.58859 R6 2.03054 0.00000 0.00000 -0.00091 -0.00091 2.02963 R7 2.87403 0.00017 0.00000 -0.00337 -0.00336 2.87067 R8 2.03044 0.00000 0.00000 -0.00080 -0.00080 2.02964 R9 2.87114 0.00025 0.00000 -0.00094 -0.00096 2.87019 R10 2.03755 0.00064 0.00000 0.00127 0.00126 2.03881 R11 2.04812 0.00003 0.00000 0.00153 0.00153 2.04965 R12 2.94324 0.00005 0.00000 0.00168 0.00158 2.94482 R13 4.34453 0.00460 0.00000 0.18036 0.18039 4.52491 R14 2.03696 0.00065 0.00000 0.00151 0.00146 2.03842 R15 2.04854 0.00002 0.00000 0.00112 0.00112 2.04967 R16 4.32112 0.00451 0.00000 0.18411 0.18409 4.50521 R17 2.59348 0.00071 0.00000 0.00092 0.00115 2.59463 R18 2.80350 -0.00024 0.00000 -0.00359 -0.00365 2.79985 R19 2.00848 0.00010 0.00000 0.00083 0.00083 2.00931 R20 2.79552 -0.00010 0.00000 0.00236 0.00255 2.79807 R21 2.00681 0.00020 0.00000 0.00215 0.00215 2.00896 R22 2.63853 0.00008 0.00000 -0.00069 -0.00074 2.63778 R23 2.63287 0.00018 0.00000 0.00375 0.00356 2.63643 R24 2.25116 0.00010 0.00000 -0.00019 -0.00019 2.25097 R25 2.25098 0.00013 0.00000 0.00001 0.00001 2.25100 A1 2.09146 -0.00020 0.00000 -0.00675 -0.00696 2.08450 A2 2.10026 -0.00004 0.00000 -0.00357 -0.00379 2.09648 A3 2.07170 0.00006 0.00000 0.00438 0.00438 2.07608 A4 2.09094 -0.00016 0.00000 -0.00634 -0.00654 2.08440 A5 2.07331 0.00004 0.00000 0.00354 0.00350 2.07681 A6 2.09919 -0.00004 0.00000 -0.00314 -0.00334 2.09586 A7 2.08649 0.00013 0.00000 0.00849 0.00809 2.09458 A8 2.08477 0.00038 0.00000 0.00253 0.00236 2.08713 A9 2.01516 0.00011 0.00000 0.00808 0.00768 2.02284 A10 2.08769 0.00010 0.00000 0.00681 0.00669 2.09438 A11 2.09362 0.00032 0.00000 -0.00291 -0.00295 2.09068 A12 2.01685 0.00010 0.00000 0.00626 0.00612 2.02297 A13 1.91835 0.00100 0.00000 0.02180 0.02183 1.94017 A14 1.85678 -0.00052 0.00000 -0.00625 -0.00626 1.85052 A15 1.96172 0.00003 0.00000 0.00334 0.00333 1.96505 A16 1.86909 -0.00031 0.00000 -0.01174 -0.01168 1.85742 A17 1.95062 -0.00040 0.00000 -0.00223 -0.00262 1.94800 A18 1.90247 0.00017 0.00000 -0.00630 -0.00625 1.89621 A19 1.88885 0.00092 0.00000 -0.03187 -0.03206 1.85679 A20 1.96054 0.00003 0.00000 0.00393 0.00391 1.96445 A21 1.91629 0.00098 0.00000 0.02297 0.02305 1.93934 A22 1.86021 -0.00049 0.00000 -0.00749 -0.00750 1.85272 A23 1.95336 -0.00044 0.00000 -0.00469 -0.00510 1.94827 A24 1.90243 0.00019 0.00000 -0.00620 -0.00615 1.89628 A25 1.86615 -0.00030 0.00000 -0.00978 -0.00973 1.85642 A26 1.91335 0.00080 0.00000 -0.04213 -0.04236 1.87100 A27 1.88253 -0.00003 0.00000 0.00179 0.00206 1.88459 A28 2.22255 -0.00038 0.00000 -0.01111 -0.01146 2.21109 A29 2.09449 -0.00005 0.00000 -0.00368 -0.00405 2.09044 A30 1.88804 -0.00002 0.00000 -0.00176 -0.00228 1.88576 A31 2.22990 -0.00046 0.00000 -0.01589 -0.01735 2.21255 A32 2.10500 -0.00016 0.00000 -0.01149 -0.01309 2.09191 A33 1.92475 0.00018 0.00000 -0.00128 -0.00139 1.92336 A34 1.70666 -0.00006 0.00000 -0.02794 -0.02793 1.67874 A35 1.44142 -0.00033 0.00000 0.00281 0.00275 1.44416 A36 1.54749 0.00021 0.00000 0.01283 0.01284 1.56033 A37 1.86152 -0.00011 0.00000 -0.00025 -0.00006 1.86146 A38 2.29108 0.00010 0.00000 -0.00191 -0.00203 2.28905 A39 2.13056 0.00002 0.00000 0.00208 0.00195 2.13251 A40 1.70663 -0.00010 0.00000 -0.02590 -0.02593 1.68070 A41 1.45948 -0.00044 0.00000 0.00158 0.00155 1.46103 A42 1.52958 0.00036 0.00000 0.01482 0.01487 1.54445 A43 1.86263 -0.00007 0.00000 -0.00073 -0.00082 1.86182 A44 2.28642 0.00008 0.00000 0.00154 0.00159 2.28800 A45 2.13407 -0.00001 0.00000 -0.00090 -0.00089 2.13318 D1 0.00062 -0.00003 0.00000 -0.00161 -0.00160 -0.00098 D2 2.93070 -0.00088 0.00000 -0.03336 -0.03331 2.89738 D3 -2.92948 0.00087 0.00000 0.03016 0.03014 -2.89934 D4 0.00059 0.00002 0.00000 -0.00159 -0.00157 -0.00098 D5 0.06334 0.00020 0.00000 0.00354 0.00351 0.06686 D6 2.72602 0.00167 0.00000 0.04996 0.04999 2.77601 D7 2.99235 -0.00073 0.00000 -0.02878 -0.02883 2.96352 D8 -0.62815 0.00075 0.00000 0.01764 0.01764 -0.61051 D9 -2.97588 0.00058 0.00000 0.01693 0.01697 -2.95891 D10 0.61590 -0.00074 0.00000 -0.01006 -0.01002 0.60587 D11 -0.04683 -0.00029 0.00000 -0.01537 -0.01535 -0.06218 D12 -2.73824 -0.00162 0.00000 -0.04236 -0.04234 -2.78059 D13 2.78906 -0.00053 0.00000 -0.00695 -0.00697 2.78209 D14 -1.47625 -0.00068 0.00000 -0.01325 -0.01329 -1.48954 D15 0.60468 -0.00079 0.00000 -0.02304 -0.02301 0.58166 D16 -0.81259 0.00089 0.00000 0.03783 0.03784 -0.77475 D17 1.20528 0.00074 0.00000 0.03153 0.03153 1.23681 D18 -2.99698 0.00063 0.00000 0.02174 0.02180 -2.97518 D19 -0.56594 0.00062 0.00000 0.00354 0.00350 -0.56243 D20 -2.75149 0.00043 0.00000 -0.01061 -0.01060 -2.76209 D21 1.51645 0.00056 0.00000 -0.00658 -0.00655 1.50990 D22 3.00834 -0.00065 0.00000 -0.02266 -0.02269 2.98565 D23 0.82279 -0.00084 0.00000 -0.03681 -0.03679 0.78600 D24 -1.19245 -0.00071 0.00000 -0.03278 -0.03275 -1.22520 D25 -0.77491 -0.00050 0.00000 -0.00416 -0.00436 -0.77927 D26 -2.78498 -0.00022 0.00000 -0.00150 -0.00157 -2.78655 D27 1.41583 0.00000 0.00000 0.01488 0.01474 1.43057 D28 -0.02457 0.00012 0.00000 0.01218 0.01218 -0.01239 D29 2.14053 0.00110 0.00000 0.04198 0.04190 2.18243 D30 -2.08212 0.00059 0.00000 0.02309 0.02307 -2.05905 D31 -2.19118 -0.00091 0.00000 -0.01749 -0.01741 -2.20859 D32 -0.02609 0.00007 0.00000 0.01232 0.01232 -0.01377 D33 2.03446 -0.00045 0.00000 -0.00657 -0.00652 2.02794 D34 2.02946 -0.00039 0.00000 0.00237 0.00241 2.03187 D35 -2.08863 0.00059 0.00000 0.03218 0.03214 -2.05650 D36 -0.02809 0.00007 0.00000 0.01329 0.01330 -0.01479 D37 0.10194 -0.00030 0.00000 -0.00843 -0.00839 0.09355 D38 -1.74944 -0.00019 0.00000 -0.00986 -0.00978 -1.75922 D39 2.38972 -0.00018 0.00000 -0.00639 -0.00642 2.38330 D40 0.77518 0.00045 0.00000 -0.00757 -0.00738 0.76780 D41 -1.41448 0.00000 0.00000 -0.02650 -0.02632 -1.44080 D42 2.78665 0.00021 0.00000 -0.01006 -0.00996 2.77670 D43 -0.08735 0.00046 0.00000 0.01178 0.01160 -0.07575 D44 1.76096 0.00031 0.00000 0.01451 0.01454 1.77550 D45 -2.38261 0.00033 0.00000 0.01414 0.01414 -2.36847 D46 0.00540 -0.00009 0.00000 -0.00730 -0.00722 -0.00183 D47 -2.76595 0.00180 0.00000 0.08047 0.08011 -2.68584 D48 2.71166 -0.00121 0.00000 -0.03950 -0.03923 2.67244 D49 -0.05968 0.00068 0.00000 0.04827 0.04811 -0.01157 D50 -1.55675 0.00031 0.00000 -0.00034 -0.00033 -1.55708 D51 -0.06203 -0.00019 0.00000 -0.00630 -0.00634 -0.06837 D52 3.09189 -0.00010 0.00000 0.00230 0.00231 3.09420 D53 1.98239 0.00143 0.00000 0.03140 0.03140 2.01379 D54 -2.80608 0.00093 0.00000 0.02544 0.02539 -2.78069 D55 0.34783 0.00102 0.00000 0.03404 0.03404 0.38188 D56 1.52861 -0.00004 0.00000 0.01332 0.01318 1.54179 D57 0.05298 0.00034 0.00000 0.01842 0.01837 0.07135 D58 -3.09499 0.00021 0.00000 0.00524 0.00520 -3.08978 D59 -1.95179 -0.00185 0.00000 -0.06831 -0.06833 -2.02012 D60 2.85576 -0.00147 0.00000 -0.06320 -0.06314 2.79262 D61 -0.29220 -0.00160 0.00000 -0.07638 -0.07631 -0.36851 D62 -1.76879 -0.00033 0.00000 0.00578 0.00582 -1.76296 D63 -0.09416 -0.00048 0.00000 -0.02268 -0.02267 -0.11682 D64 3.05309 -0.00036 0.00000 -0.01097 -0.01093 3.04215 D65 1.77710 0.00021 0.00000 -0.00826 -0.00829 1.76881 D66 0.09739 0.00043 0.00000 0.01835 0.01835 0.11574 D67 -3.05520 0.00035 0.00000 0.01069 0.01066 -3.04454 Item Value Threshold Converged? Maximum Force 0.004603 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.123000 0.001800 NO RMS Displacement 0.028100 0.001200 NO Predicted change in Energy=-1.651439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071834 3.128362 1.758525 2 1 0 2.613055 3.769533 2.427537 3 6 0 0.679140 3.059972 1.849321 4 1 0 0.169344 3.648878 2.587493 5 6 0 2.690388 2.611555 0.650622 6 1 0 3.734829 2.797333 0.482773 7 6 0 -0.025114 2.479588 0.827757 8 1 0 -1.095241 2.565684 0.796497 9 6 0 2.121873 1.370099 -0.015122 10 1 0 2.463432 1.283916 -1.034883 11 1 0 2.539952 0.524843 0.520761 12 6 0 0.567902 1.299558 0.077605 13 1 0 0.116048 1.191147 -0.895860 14 1 0 0.293938 0.414741 0.641944 15 6 0 1.849836 4.156876 -0.758137 16 6 0 0.480980 4.098373 -0.668732 17 8 0 1.094490 2.936326 -2.565761 18 6 0 -0.025376 3.369599 -1.854017 19 6 0 2.256850 3.464188 -2.003013 20 8 0 -1.136048 3.127356 -2.209813 21 8 0 3.328920 3.311021 -2.499104 22 1 0 -0.153016 4.780725 -0.156272 23 1 0 2.482818 4.899702 -0.336108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073125 0.000000 3 C 1.397326 2.139588 0.000000 4 H 2.139531 2.451910 1.073126 0.000000 5 C 1.370090 2.122337 2.383920 3.344124 0.000000 6 H 2.121951 2.446560 3.357629 4.227015 1.074032 7 C 2.384204 3.344127 1.369822 2.121726 2.724470 8 H 3.357450 4.226227 2.121600 2.445435 3.788715 9 C 2.497963 3.459064 2.900568 3.972254 1.519091 10 H 3.370231 4.264859 3.828407 4.896681 2.157559 11 H 2.920532 3.764193 3.413880 4.432918 2.096155 12 C 2.903762 3.975627 2.500082 3.460880 2.560202 13 H 3.824090 4.891634 3.368323 4.263453 3.322107 14 H 3.430948 4.452109 2.933153 3.776284 3.251006 15 C 2.727767 3.298644 3.061464 3.778273 2.253696 16 C 3.059954 3.773693 2.730958 3.301842 2.972004 17 O 4.437515 5.285196 4.436300 5.283905 3.605203 18 C 4.184130 5.045093 3.782449 4.454539 3.771368 19 C 3.781030 4.455321 4.182468 5.046240 2.820766 20 O 5.102766 5.997764 4.447023 4.999018 4.805180 21 O 4.443089 4.999448 5.098349 5.997544 3.289035 22 H 3.368489 3.917873 2.770537 2.985505 3.666241 23 H 2.773814 2.988641 3.378455 3.932450 2.500467 6 7 8 9 10 6 H 0.000000 7 C 3.789083 0.000000 8 H 4.845788 1.074040 0.000000 9 C 2.210549 2.559485 3.526750 0.000000 10 H 2.492019 3.330453 4.202503 1.078890 0.000000 11 H 2.567759 3.239574 4.178001 1.084628 1.732649 12 C 3.526602 1.518838 2.210413 1.558332 2.197933 13 H 4.192379 2.156586 2.494122 2.197967 2.353327 14 H 4.188295 2.097597 2.565201 2.164668 2.876442 15 C 2.634656 2.973851 3.690834 2.896930 2.950761 16 C 3.688659 2.261874 2.642064 3.250110 3.461986 17 O 4.035377 3.602511 4.029526 3.164545 2.635915 18 C 4.463991 2.825602 2.969194 3.462689 3.348913 19 C 2.967870 3.766969 4.458821 2.890527 2.394481 20 O 5.575337 3.298577 3.058601 4.303333 4.211294 21 O 3.052905 4.796752 5.566840 3.375546 2.646161 22 H 4.411073 2.505973 2.588815 4.102123 4.454821 23 H 2.580320 3.674405 4.419608 3.562501 3.682739 11 12 13 14 15 11 H 0.000000 12 C 2.164614 0.000000 13 H 2.885496 1.078684 0.000000 14 H 2.251974 1.084636 1.731847 0.000000 15 C 3.911969 3.241309 3.438101 4.287729 0.000000 16 C 4.292363 2.897920 2.938830 3.914332 1.373020 17 O 4.175072 3.153362 2.606064 4.157962 2.308202 18 C 4.507007 2.892786 2.384055 3.881104 2.310233 19 C 3.884499 3.444872 3.312936 4.488647 1.481619 20 O 5.267076 3.387709 2.653889 4.187560 3.476029 21 O 4.183879 4.278859 4.169749 5.240777 2.436007 22 H 5.081632 3.562716 3.674841 4.460799 2.182395 23 H 4.458349 4.098670 4.434896 5.085534 1.063280 16 17 18 19 20 16 C 0.000000 17 O 2.307697 0.000000 18 C 1.480677 1.395853 0.000000 19 C 2.310024 1.395136 2.289040 0.000000 20 O 2.435689 2.266825 1.191161 3.415843 0.000000 21 O 3.475766 2.266609 3.416266 1.191176 4.478098 22 H 1.063095 3.280811 2.211313 3.309257 2.813718 23 H 2.181770 3.279276 3.307007 2.211410 4.443891 21 22 23 21 O 0.000000 22 H 4.446659 0.000000 23 H 2.813955 2.644640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304394 0.682772 -0.645904 2 1 0 -2.872427 1.201457 -1.394170 3 6 0 -2.297723 -0.714493 -0.634770 4 1 0 -2.861478 -1.250347 -1.374121 5 6 0 -1.373625 1.356390 0.100456 6 1 0 -1.254374 2.417029 -0.019417 7 6 0 -1.360440 -1.367972 0.120795 8 1 0 -1.228994 -2.428577 0.014016 9 6 0 -0.926310 0.785003 1.435021 10 1 0 0.025881 1.194425 1.734534 11 1 0 -1.650975 1.127883 2.165577 12 6 0 -0.909333 -0.773214 1.443531 13 1 0 0.055299 -1.158719 1.734102 14 1 0 -1.615521 -1.123696 2.188445 15 6 0 0.376282 0.684152 -1.150571 16 6 0 0.384417 -0.688841 -1.148193 17 8 0 1.957774 0.008818 0.389105 18 6 0 1.436553 -1.139682 -0.208961 19 6 0 1.422341 1.149313 -0.210050 20 8 0 1.822728 -2.231390 0.070162 21 8 0 1.792489 2.246606 0.068946 22 1 0 0.069485 -1.328454 -1.936790 23 1 0 0.062584 1.316161 -1.946010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034774 0.9071189 0.6898960 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5000862502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000373 0.007006 -0.001260 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603503420 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D+01 4.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D+00 2.97D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.40D-02 6.19D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.82D-04 4.71D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.62D-06 3.67D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-08 3.23D-05. 68 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-10 1.67D-06. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.52D-13 1.04D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 497 with 72 vectors. Isotropic polarizability for W= 0.000000 96.18 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. Calling FoFJK, ICntrl= 100127 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 -0.000180598 -0.000070442 0.000198047 2 1 -0.000036612 0.000102446 -0.000064701 3 6 0.000194442 -0.000128063 0.000289725 4 1 0.000014999 0.000110192 -0.000074775 5 6 0.000178903 -0.000334922 0.000301253 6 1 -0.000043999 0.000154878 -0.000157331 7 6 -0.000134777 -0.000127342 0.000106455 8 1 0.000002882 0.000097132 -0.000126572 9 6 -0.000081708 0.000214953 -0.000108168 10 1 0.000085604 -0.000940835 0.000404459 11 1 -0.000026065 -0.000058392 -0.000036209 12 6 -0.000004371 0.000245129 -0.000073705 13 1 0.000118037 -0.001135543 0.000365915 14 1 0.000033417 0.000034072 0.000092187 15 6 0.000435442 -0.000273061 0.000087470 16 6 -0.000312455 -0.000747148 0.000507852 17 8 -0.000049770 0.000108797 -0.000117257 18 6 -0.000087726 0.001034009 -0.000604053 19 6 -0.000078117 0.001019527 -0.000547868 20 8 -0.000075429 0.000005242 0.000002588 21 8 0.000058776 0.000078384 -0.000061950 22 1 0.000095913 0.000427984 -0.000294479 23 1 -0.000106790 0.000183002 -0.000088881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135543 RMS 0.000331827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001067145 RMS 0.000158198 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.23126 0.00113 0.00450 0.01060 0.01195 Eigenvalues --- 0.01319 0.01733 0.01790 0.02182 0.02307 Eigenvalues --- 0.02533 0.02634 0.02968 0.03244 0.04074 Eigenvalues --- 0.04167 0.04298 0.05247 0.05351 0.05774 Eigenvalues --- 0.06911 0.07158 0.07363 0.09216 0.09913 Eigenvalues --- 0.10768 0.12046 0.12185 0.13293 0.13835 Eigenvalues --- 0.14119 0.14419 0.14917 0.16809 0.19064 Eigenvalues --- 0.21664 0.21696 0.22727 0.23928 0.25502 Eigenvalues --- 0.25734 0.28232 0.30769 0.32592 0.32699 Eigenvalues --- 0.36302 0.36672 0.36918 0.37231 0.39620 Eigenvalues --- 0.39774 0.39784 0.39847 0.39928 0.42481 Eigenvalues --- 0.42634 0.43174 0.50829 0.53062 0.53380 Eigenvalues --- 0.92516 1.01760 1.03383 Eigenvectors required to have negative eigenvalues: R2 R17 A26 A19 R3 1 0.28212 -0.27630 0.26300 0.26007 -0.21824 R5 A40 A34 D8 D48 1 -0.21737 0.17312 0.16967 0.16029 0.15994 RFO step: Lambda0=1.372290061D-07 Lambda=-1.67308369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00985340 RMS(Int)= 0.00004431 Iteration 2 RMS(Cart)= 0.00005213 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00000 0.00000 0.00004 0.00004 2.02796 R2 2.64056 -0.00014 0.00000 0.00051 0.00051 2.64108 R3 2.58909 0.00017 0.00000 -0.00018 -0.00018 2.58891 R4 2.02791 0.00000 0.00000 0.00004 0.00004 2.02796 R5 2.58859 0.00018 0.00000 0.00041 0.00041 2.58899 R6 2.02963 0.00001 0.00000 -0.00011 -0.00011 2.02952 R7 2.87067 0.00004 0.00000 -0.00060 -0.00060 2.87007 R8 2.02964 0.00001 0.00000 -0.00010 -0.00010 2.02954 R9 2.87019 0.00007 0.00000 0.00004 0.00004 2.87023 R10 2.03881 0.00019 0.00000 0.00019 0.00018 2.03899 R11 2.04965 0.00002 0.00000 0.00028 0.00028 2.04993 R12 2.94482 0.00002 0.00000 0.00091 0.00091 2.94573 R13 4.52491 0.00107 0.00000 0.05710 0.05709 4.58200 R14 2.03842 0.00017 0.00000 0.00050 0.00052 2.03893 R15 2.04967 0.00001 0.00000 0.00024 0.00024 2.04991 R16 4.50521 0.00107 0.00000 0.07225 0.07226 4.57747 R17 2.59463 0.00025 0.00000 0.00016 0.00017 2.59480 R18 2.79985 -0.00005 0.00000 -0.00036 -0.00036 2.79950 R19 2.00931 0.00003 0.00000 0.00005 0.00005 2.00936 R20 2.79807 0.00002 0.00000 0.00135 0.00135 2.79942 R21 2.00896 0.00008 0.00000 0.00041 0.00041 2.00937 R22 2.63778 0.00004 0.00000 -0.00066 -0.00066 2.63712 R23 2.63643 0.00008 0.00000 0.00078 0.00077 2.63719 R24 2.25097 0.00007 0.00000 0.00000 0.00000 2.25097 R25 2.25100 0.00007 0.00000 -0.00001 -0.00001 2.25099 A1 2.08450 -0.00003 0.00000 -0.00097 -0.00098 2.08352 A2 2.09648 0.00001 0.00000 -0.00055 -0.00055 2.09592 A3 2.07608 0.00001 0.00000 0.00067 0.00067 2.07675 A4 2.08440 -0.00001 0.00000 -0.00086 -0.00086 2.08354 A5 2.07681 -0.00002 0.00000 0.00001 0.00001 2.07682 A6 2.09586 0.00001 0.00000 -0.00011 -0.00011 2.09575 A7 2.09458 -0.00001 0.00000 0.00089 0.00088 2.09546 A8 2.08713 0.00004 0.00000 0.00019 0.00018 2.08731 A9 2.02284 0.00002 0.00000 0.00150 0.00150 2.02434 A10 2.09438 0.00001 0.00000 0.00101 0.00101 2.09540 A11 2.09068 0.00000 0.00000 -0.00287 -0.00287 2.08780 A12 2.02297 0.00001 0.00000 0.00117 0.00118 2.02415 A13 1.94017 0.00017 0.00000 0.00400 0.00400 1.94417 A14 1.85052 -0.00005 0.00000 -0.00073 -0.00073 1.84979 A15 1.96505 -0.00004 0.00000 0.00000 -0.00001 1.96504 A16 1.85742 -0.00005 0.00000 -0.00280 -0.00280 1.85462 A17 1.94800 -0.00006 0.00000 0.00113 0.00112 1.94912 A18 1.89621 0.00003 0.00000 -0.00206 -0.00206 1.89416 A19 1.85679 0.00033 0.00000 -0.00505 -0.00507 1.85172 A20 1.96445 0.00002 0.00000 0.00062 0.00060 1.96505 A21 1.93934 0.00015 0.00000 0.00506 0.00505 1.94438 A22 1.85272 -0.00009 0.00000 -0.00281 -0.00280 1.84991 A23 1.94827 -0.00009 0.00000 0.00060 0.00061 1.94888 A24 1.89628 0.00004 0.00000 -0.00215 -0.00216 1.89412 A25 1.85642 -0.00004 0.00000 -0.00186 -0.00186 1.85456 A26 1.87100 0.00026 0.00000 -0.01646 -0.01644 1.85456 A27 1.88459 -0.00003 0.00000 0.00037 0.00038 1.88497 A28 2.21109 -0.00005 0.00000 -0.00146 -0.00147 2.20962 A29 2.09044 0.00003 0.00000 -0.00055 -0.00056 2.08988 A30 1.88576 0.00000 0.00000 -0.00056 -0.00058 1.88518 A31 2.21255 -0.00012 0.00000 -0.00300 -0.00303 2.20952 A32 2.09191 0.00001 0.00000 -0.00214 -0.00218 2.08973 A33 1.92336 0.00005 0.00000 -0.00008 -0.00009 1.92327 A34 1.67874 -0.00013 0.00000 -0.00901 -0.00904 1.66970 A35 1.44416 0.00006 0.00000 0.01016 0.01018 1.45434 A36 1.56033 0.00009 0.00000 -0.00050 -0.00050 1.55982 A37 1.86146 -0.00004 0.00000 0.00016 0.00019 1.86165 A38 2.28905 0.00002 0.00000 -0.00086 -0.00086 2.28819 A39 2.13251 0.00002 0.00000 0.00068 0.00067 2.13318 A40 1.68070 -0.00017 0.00000 -0.01067 -0.01065 1.67005 A41 1.46103 0.00001 0.00000 0.00084 0.00082 1.46185 A42 1.54445 0.00017 0.00000 0.00915 0.00915 1.55360 A43 1.86182 0.00000 0.00000 -0.00005 -0.00005 1.86177 A44 2.28800 -0.00002 0.00000 0.00019 0.00020 2.28820 A45 2.13318 0.00001 0.00000 -0.00013 -0.00014 2.13304 D1 -0.00098 0.00000 0.00000 0.00051 0.00051 -0.00047 D2 2.89738 -0.00012 0.00000 -0.00386 -0.00386 2.89353 D3 -2.89934 0.00009 0.00000 0.00449 0.00448 -2.89486 D4 -0.00098 -0.00002 0.00000 0.00012 0.00012 -0.00087 D5 0.06686 -0.00001 0.00000 -0.00209 -0.00209 0.06476 D6 2.77601 0.00011 0.00000 0.00501 0.00501 2.78102 D7 2.96352 -0.00011 0.00000 -0.00616 -0.00615 2.95736 D8 -0.61051 0.00000 0.00000 0.00094 0.00094 -0.60957 D9 -2.95891 0.00007 0.00000 0.00189 0.00188 -2.95702 D10 0.60587 0.00002 0.00000 0.00344 0.00343 0.60930 D11 -0.06218 -0.00005 0.00000 -0.00261 -0.00262 -0.06479 D12 -2.78059 -0.00010 0.00000 -0.00107 -0.00107 -2.78165 D13 2.78209 0.00000 0.00000 -0.00170 -0.00170 2.78040 D14 -1.48954 -0.00001 0.00000 -0.00342 -0.00342 -1.49295 D15 0.58166 -0.00002 0.00000 -0.00639 -0.00638 0.57528 D16 -0.77475 0.00011 0.00000 0.00499 0.00499 -0.76976 D17 1.23681 0.00010 0.00000 0.00327 0.00327 1.24007 D18 -2.97518 0.00008 0.00000 0.00030 0.00030 -2.97488 D19 -0.56243 -0.00003 0.00000 -0.00859 -0.00858 -0.57102 D20 -2.76209 -0.00005 0.00000 -0.01389 -0.01390 -2.77599 D21 1.50990 -0.00003 0.00000 -0.01264 -0.01264 1.49726 D22 2.98565 -0.00008 0.00000 -0.00711 -0.00711 2.97854 D23 0.78600 -0.00010 0.00000 -0.01242 -0.01243 0.77357 D24 -1.22520 -0.00008 0.00000 -0.01117 -0.01117 -1.23637 D25 -0.77927 -0.00009 0.00000 0.00193 0.00192 -0.77734 D26 -2.78655 -0.00008 0.00000 0.00235 0.00235 -2.78420 D27 1.43057 -0.00006 0.00000 0.00592 0.00592 1.43649 D28 -0.01239 0.00004 0.00000 0.00951 0.00951 -0.00288 D29 2.18243 0.00018 0.00000 0.01725 0.01724 2.19968 D30 -2.05905 0.00011 0.00000 0.01399 0.01399 -2.04506 D31 -2.20859 -0.00011 0.00000 0.00325 0.00326 -2.20533 D32 -0.01377 0.00004 0.00000 0.01099 0.01099 -0.00278 D33 2.02794 -0.00003 0.00000 0.00774 0.00774 2.03568 D34 2.03187 -0.00003 0.00000 0.00729 0.00729 2.03916 D35 -2.05650 0.00012 0.00000 0.01503 0.01503 -2.04147 D36 -0.01479 0.00005 0.00000 0.01177 0.01178 -0.00301 D37 0.09355 0.00002 0.00000 -0.00453 -0.00451 0.08905 D38 -1.75922 0.00000 0.00000 -0.00543 -0.00542 -1.76464 D39 2.38330 0.00001 0.00000 -0.00386 -0.00388 2.37942 D40 0.76780 0.00014 0.00000 0.00300 0.00301 0.77080 D41 -1.44080 0.00007 0.00000 -0.00222 -0.00223 -1.44303 D42 2.77670 0.00009 0.00000 0.00118 0.00118 2.77787 D43 -0.07575 0.00009 0.00000 -0.00428 -0.00424 -0.08000 D44 1.77550 0.00007 0.00000 -0.00243 -0.00244 1.77307 D45 -2.36847 0.00007 0.00000 -0.00261 -0.00261 -2.37108 D46 -0.00183 -0.00001 0.00000 0.00068 0.00069 -0.00114 D47 -2.68584 0.00021 0.00000 0.01427 0.01426 -2.67157 D48 2.67244 -0.00012 0.00000 -0.00307 -0.00306 2.66937 D49 -0.01157 0.00010 0.00000 0.01052 0.01051 -0.00106 D50 -1.55708 0.00003 0.00000 0.00102 0.00103 -1.55605 D51 -0.06837 -0.00001 0.00000 -0.00121 -0.00122 -0.06959 D52 3.09420 -0.00005 0.00000 -0.00185 -0.00185 3.09235 D53 2.01379 0.00015 0.00000 0.00478 0.00479 2.01858 D54 -2.78069 0.00011 0.00000 0.00254 0.00254 -2.77815 D55 0.38188 0.00008 0.00000 0.00191 0.00191 0.38378 D56 1.54179 0.00005 0.00000 0.00817 0.00817 1.54996 D57 0.07135 0.00003 0.00000 0.00014 0.00013 0.07148 D58 -3.08978 0.00006 0.00000 -0.00064 -0.00064 -3.09042 D59 -2.02012 -0.00019 0.00000 -0.00461 -0.00461 -2.02473 D60 2.79262 -0.00021 0.00000 -0.01265 -0.01265 2.77997 D61 -0.36851 -0.00018 0.00000 -0.01342 -0.01342 -0.38193 D62 -1.76296 0.00008 0.00000 0.00560 0.00561 -1.75735 D63 -0.11682 -0.00004 0.00000 -0.00092 -0.00092 -0.11774 D64 3.04215 -0.00007 0.00000 -0.00022 -0.00022 3.04194 D65 1.76881 -0.00014 0.00000 -0.00960 -0.00959 1.75922 D66 0.11574 0.00004 0.00000 0.00133 0.00133 0.11707 D67 -3.04454 0.00007 0.00000 0.00190 0.00189 -3.04264 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.048495 0.001800 NO RMS Displacement 0.009849 0.001200 NO Predicted change in Energy=-8.463229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071868 3.125410 1.757786 2 1 0 2.612447 3.770661 2.423423 3 6 0 0.678661 3.060153 1.847176 4 1 0 0.169689 3.655907 2.580437 5 6 0 2.691424 2.604131 0.652661 6 1 0 3.735076 2.791760 0.482337 7 6 0 -0.025700 2.477792 0.826522 8 1 0 -1.095424 2.566856 0.791868 9 6 0 2.121525 1.362596 -0.011030 10 1 0 2.461564 1.270230 -1.030859 11 1 0 2.539594 0.518029 0.526245 12 6 0 0.567385 1.291458 0.086390 13 1 0 0.112841 1.165484 -0.884007 14 1 0 0.298086 0.413743 0.664148 15 6 0 1.849894 4.157625 -0.758014 16 6 0 0.481121 4.096085 -0.668044 17 8 0 1.095445 2.953524 -2.577170 18 6 0 -0.024539 3.377797 -1.860892 19 6 0 2.257358 3.478922 -2.010201 20 8 0 -1.135243 3.137013 -2.217582 21 8 0 3.329118 3.334157 -2.509464 22 1 0 -0.151983 4.780616 -0.156942 23 1 0 2.480629 4.899423 -0.330776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073148 0.000000 3 C 1.397597 2.139255 0.000000 4 H 2.139268 2.450488 1.073148 0.000000 5 C 1.369993 2.121939 2.384541 3.343905 0.000000 6 H 2.122346 2.446704 3.358049 4.226199 1.073976 7 C 2.384629 3.343863 1.370037 2.121873 2.725611 8 H 3.358084 4.226042 2.122356 2.446533 3.789590 9 C 2.497737 3.459240 2.901118 3.972989 1.518776 10 H 3.371957 4.266964 3.829576 4.897510 2.160178 11 H 2.921284 3.766193 3.416186 4.436489 2.095437 12 C 2.901795 3.973720 2.498205 3.459632 2.560335 13 H 3.828599 4.896332 3.371836 4.267061 3.328685 14 H 3.419866 4.440744 2.923675 3.768325 3.244379 15 C 2.728368 3.294354 3.059942 3.770950 2.260867 16 C 3.058977 3.769035 2.727363 3.292928 2.975841 17 O 4.446886 5.289134 4.445213 5.286897 3.619535 18 C 4.189685 5.046127 3.787500 4.454265 3.780604 19 C 3.789077 4.457379 4.188915 5.046151 2.836284 20 O 5.107764 5.998801 4.451787 4.999308 4.813070 21 O 4.453502 5.003751 5.106888 5.999384 3.307359 22 H 3.369185 3.914124 2.768836 2.976859 3.671173 23 H 2.770614 2.979445 3.372459 3.919431 2.505982 6 7 8 9 10 6 H 0.000000 7 C 3.789522 0.000000 8 H 4.845630 1.073985 0.000000 9 C 2.211214 2.560417 3.527556 0.000000 10 H 2.495325 3.330849 4.201873 1.078985 0.000000 11 H 2.569233 3.242155 4.181101 1.084776 1.731031 12 C 3.527314 1.518860 2.211170 1.558815 2.199229 13 H 4.199077 2.160383 2.496459 2.199035 2.355639 14 H 4.183410 2.095591 2.567894 2.163589 2.878759 15 C 2.637796 2.974970 3.688845 2.905848 2.964057 16 C 3.689562 2.260413 2.637305 3.254928 3.469761 17 O 4.044057 3.615026 4.037306 3.188882 2.662863 18 C 4.468653 2.834115 2.973476 3.476869 3.363257 19 C 2.978017 3.776456 4.463699 2.914442 2.424693 20 O 5.579316 3.306392 3.063242 4.315550 4.222584 21 O 3.067551 4.808011 5.573519 3.404042 2.683043 22 H 4.412874 2.507219 2.586707 4.107675 4.462866 23 H 2.583995 3.672237 4.414675 3.569361 3.696149 11 12 13 14 15 11 H 0.000000 12 C 2.163625 0.000000 13 H 2.880475 1.078957 0.000000 14 H 2.248165 1.084763 1.730957 0.000000 15 C 3.920671 3.251577 3.462099 4.295032 0.000000 16 C 4.297223 2.905605 2.961535 3.920188 1.373107 17 O 4.200999 3.183687 2.651302 4.194331 2.308328 18 C 4.522331 2.914634 2.422294 3.907113 2.310405 19 C 3.908978 3.469395 3.349517 4.515109 1.481431 20 O 5.281296 3.407829 2.687576 4.216041 3.476065 21 O 4.215383 4.305606 4.205911 5.271412 2.435935 22 H 5.087336 3.570843 3.697017 4.466132 2.181036 23 H 4.464816 4.105111 4.455870 5.086717 1.063308 16 17 18 19 20 16 C 0.000000 17 O 2.308159 0.000000 18 C 1.481389 1.395502 0.000000 19 C 2.310258 1.395542 2.289011 0.000000 20 O 2.435881 2.266924 1.191163 3.416087 0.000000 21 O 3.475982 2.266883 3.416074 1.191171 4.478234 22 H 1.063311 3.279001 2.210789 3.306645 2.813266 23 H 2.181086 3.278954 3.306428 2.210914 4.443046 21 22 23 21 O 0.000000 22 H 4.443497 0.000000 23 H 2.813658 2.641019 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300037 0.691441 -0.655743 2 1 0 -2.856476 1.213775 -1.410189 3 6 0 -2.295874 -0.706142 -0.651206 4 1 0 -2.849525 -1.236689 -1.401965 5 6 0 -1.376561 1.360616 0.103388 6 1 0 -1.250139 2.420651 -0.013947 7 6 0 -1.367790 -1.364969 0.111427 8 1 0 -1.235038 -2.424933 0.000543 9 6 0 -0.943221 0.782608 1.439353 10 1 0 0.006860 1.186346 1.753280 11 1 0 -1.673567 1.125746 2.164330 12 6 0 -0.935995 -0.776185 1.443276 13 1 0 0.018717 -1.169261 1.756587 14 1 0 -1.660955 -1.122370 2.172179 15 6 0 0.384336 0.685681 -1.143697 16 6 0 0.386863 -0.687423 -1.142204 17 8 0 1.966412 0.003423 0.392513 18 6 0 1.439827 -1.142564 -0.204852 19 6 0 1.434646 1.146441 -0.206048 20 8 0 1.821526 -2.236182 0.072952 21 8 0 1.811022 2.242040 0.071249 22 1 0 0.077634 -1.322773 -1.936772 23 1 0 0.073639 1.318241 -1.939911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023174 0.9013740 0.6868556 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3775486298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000972 0.002566 0.001557 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590746 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D+01 4.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D+00 2.96D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.44D-02 6.20D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.89D-04 4.70D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.70D-06 3.71D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-08 3.23D-05. 67 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 1.67D-06. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.62D-13 1.06D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 496 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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. Calling FoFJK, ICntrl= 100127 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 -0.000005146 0.000001356 0.000004831 2 1 -0.000000090 -0.000000058 0.000000210 3 6 0.000005432 0.000001894 0.000005684 4 1 0.000000353 0.000001225 -0.000000615 5 6 0.000003649 -0.000007321 0.000005731 6 1 -0.000000385 0.000000670 -0.000000755 7 6 -0.000004610 -0.000003052 0.000000097 8 1 0.000000167 0.000002983 -0.000003380 9 6 -0.000006348 -0.000012695 0.000006355 10 1 -0.000000781 -0.000033866 0.000016536 11 1 -0.000001173 -0.000002419 -0.000000843 12 6 0.000000352 -0.000009566 0.000006290 13 1 0.000007336 -0.000060351 0.000038666 14 1 0.000002918 0.000002645 0.000005638 15 6 0.000013221 -0.000005420 0.000002747 16 6 -0.000008535 -0.000004680 -0.000002192 17 8 0.000002527 0.000024341 -0.000016636 18 6 -0.000007702 0.000042540 -0.000027256 19 6 0.000001177 0.000036446 -0.000026479 20 8 -0.000004946 0.000005340 -0.000004629 21 8 0.000003482 0.000013631 -0.000006999 22 1 0.000000046 0.000003960 -0.000002321 23 1 -0.000000943 0.000002397 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060351 RMS 0.000013983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075761 RMS 0.000010486 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23153 0.00082 0.00423 0.01028 0.01168 Eigenvalues --- 0.01249 0.01690 0.01725 0.02181 0.02298 Eigenvalues --- 0.02540 0.02632 0.02969 0.03223 0.04059 Eigenvalues --- 0.04123 0.04264 0.05229 0.05354 0.05797 Eigenvalues --- 0.06893 0.07161 0.07334 0.09203 0.09878 Eigenvalues --- 0.10727 0.12058 0.12184 0.13300 0.13793 Eigenvalues --- 0.14124 0.14423 0.14929 0.16860 0.19123 Eigenvalues --- 0.21685 0.21693 0.22710 0.23917 0.25514 Eigenvalues --- 0.25777 0.28225 0.30768 0.32629 0.32687 Eigenvalues --- 0.36271 0.36638 0.36892 0.37192 0.39563 Eigenvalues --- 0.39778 0.39782 0.39859 0.39924 0.42440 Eigenvalues --- 0.42599 0.43119 0.50791 0.53017 0.53337 Eigenvalues --- 0.92483 1.01775 1.03399 Eigenvectors required to have negative eigenvalues: R2 R17 A26 A19 R5 1 0.28149 -0.27542 0.26246 0.26179 -0.21751 R3 A40 A34 D8 D10 1 -0.21737 0.17215 0.17145 0.15990 -0.15987 RFO step: Lambda0=3.838866294D-09 Lambda=-1.00890404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230213 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64108 0.00000 0.00000 -0.00001 -0.00001 2.64107 R3 2.58891 0.00000 0.00000 0.00008 0.00008 2.58899 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58899 0.00001 0.00000 0.00000 0.00000 2.58899 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R7 2.87007 0.00000 0.00000 0.00008 0.00008 2.87015 R8 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R9 2.87023 0.00000 0.00000 -0.00007 -0.00007 2.87016 R10 2.03899 0.00002 0.00000 -0.00001 -0.00001 2.03897 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R12 2.94573 -0.00001 0.00000 0.00002 0.00002 2.94576 R13 4.58200 0.00007 0.00000 0.00221 0.00221 4.58421 R14 2.03893 0.00000 0.00000 0.00004 0.00004 2.03897 R15 2.04991 0.00000 0.00000 0.00002 0.00002 2.04992 R16 4.57747 0.00008 0.00000 0.00664 0.00664 4.58411 R17 2.59480 0.00001 0.00000 0.00004 0.00004 2.59484 R18 2.79950 0.00000 0.00000 0.00001 0.00001 2.79951 R19 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R20 2.79942 0.00000 0.00000 0.00009 0.00009 2.79951 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.63712 0.00001 0.00000 0.00003 0.00003 2.63715 R23 2.63719 0.00000 0.00000 -0.00004 -0.00004 2.63715 R24 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R25 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 A1 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A2 2.09592 0.00000 0.00000 -0.00009 -0.00009 2.09584 A3 2.07675 0.00000 0.00000 0.00003 0.00003 2.07678 A4 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08352 A5 2.07682 0.00000 0.00000 -0.00004 -0.00004 2.07678 A6 2.09575 0.00000 0.00000 0.00008 0.00008 2.09583 A7 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A8 2.08731 0.00000 0.00000 0.00014 0.00014 2.08745 A9 2.02434 0.00000 0.00000 -0.00005 -0.00005 2.02429 A10 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A11 2.08780 0.00000 0.00000 -0.00035 -0.00035 2.08746 A12 2.02415 0.00000 0.00000 0.00013 0.00013 2.02428 A13 1.94417 0.00000 0.00000 0.00027 0.00027 1.94443 A14 1.84979 0.00000 0.00000 -0.00001 -0.00001 1.84978 A15 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A16 1.85462 0.00000 0.00000 -0.00010 -0.00010 1.85451 A17 1.94912 0.00000 0.00000 -0.00009 -0.00009 1.94904 A18 1.89416 0.00000 0.00000 -0.00008 -0.00008 1.89408 A19 1.85172 0.00003 0.00000 0.00085 0.00085 1.85257 A20 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A21 1.94438 0.00001 0.00000 0.00006 0.00006 1.94444 A22 1.84991 0.00000 0.00000 -0.00013 -0.00013 1.84978 A23 1.94888 -0.00001 0.00000 0.00015 0.00015 1.94903 A24 1.89412 0.00000 0.00000 -0.00005 -0.00005 1.89407 A25 1.85456 0.00000 0.00000 -0.00004 -0.00004 1.85451 A26 1.85456 0.00003 0.00000 -0.00192 -0.00192 1.85264 A27 1.88497 0.00000 0.00000 0.00009 0.00009 1.88506 A28 2.20962 0.00000 0.00000 -0.00010 -0.00010 2.20951 A29 2.08988 0.00000 0.00000 -0.00018 -0.00018 2.08970 A30 1.88518 0.00000 0.00000 -0.00011 -0.00012 1.88507 A31 2.20952 0.00000 0.00000 -0.00001 -0.00001 2.20951 A32 2.08973 0.00000 0.00000 -0.00004 -0.00004 2.08969 A33 1.92327 0.00000 0.00000 0.00002 0.00002 1.92328 A34 1.66970 -0.00001 0.00000 -0.00065 -0.00065 1.66905 A35 1.45434 0.00001 0.00000 0.00419 0.00419 1.45853 A36 1.55982 0.00001 0.00000 -0.00262 -0.00262 1.55720 A37 1.86165 0.00000 0.00000 0.00007 0.00007 1.86172 A38 2.28819 0.00000 0.00000 -0.00002 -0.00002 2.28816 A39 2.13318 0.00000 0.00000 -0.00004 -0.00004 2.13313 A40 1.67005 -0.00001 0.00000 -0.00099 -0.00099 1.66906 A41 1.46185 0.00000 0.00000 -0.00307 -0.00307 1.45878 A42 1.55360 0.00001 0.00000 0.00340 0.00340 1.55700 A43 1.86177 0.00000 0.00000 -0.00005 -0.00005 1.86172 A44 2.28820 0.00000 0.00000 -0.00004 -0.00004 2.28816 A45 2.13304 0.00000 0.00000 0.00009 0.00009 2.13313 D1 -0.00047 0.00000 0.00000 0.00046 0.00046 -0.00001 D2 2.89353 0.00000 0.00000 0.00056 0.00056 2.89409 D3 -2.89486 0.00000 0.00000 0.00074 0.00074 -2.89413 D4 -0.00087 0.00000 0.00000 0.00084 0.00084 -0.00003 D5 0.06476 0.00000 0.00000 0.00003 0.00003 0.06480 D6 2.78102 0.00000 0.00000 0.00020 0.00020 2.78122 D7 2.95736 0.00000 0.00000 -0.00024 -0.00024 2.95713 D8 -0.60957 0.00000 0.00000 -0.00007 -0.00007 -0.60964 D9 -2.95702 0.00000 0.00000 -0.00010 -0.00010 -2.95712 D10 0.60930 0.00000 0.00000 0.00033 0.00033 0.60963 D11 -0.06479 0.00000 0.00000 -0.00001 -0.00001 -0.06480 D12 -2.78165 0.00000 0.00000 0.00042 0.00042 -2.78123 D13 2.78040 0.00000 0.00000 -0.00179 -0.00179 2.77861 D14 -1.49295 0.00000 0.00000 -0.00178 -0.00178 -1.49474 D15 0.57528 0.00000 0.00000 -0.00189 -0.00189 0.57339 D16 -0.76976 0.00000 0.00000 -0.00162 -0.00162 -0.77138 D17 1.24007 0.00000 0.00000 -0.00162 -0.00162 1.23845 D18 -2.97488 0.00000 0.00000 -0.00172 -0.00172 -2.97660 D19 -0.57102 0.00000 0.00000 -0.00226 -0.00226 -0.57328 D20 -2.77599 0.00000 0.00000 -0.00250 -0.00251 -2.77849 D21 1.49726 0.00000 0.00000 -0.00241 -0.00241 1.49485 D22 2.97854 0.00000 0.00000 -0.00184 -0.00183 2.97670 D23 0.77357 0.00000 0.00000 -0.00208 -0.00208 0.77149 D24 -1.23637 0.00000 0.00000 -0.00198 -0.00198 -1.23835 D25 -0.77734 -0.00001 0.00000 0.00323 0.00323 -0.77411 D26 -2.78420 0.00000 0.00000 0.00317 0.00317 -2.78102 D27 1.43649 -0.00001 0.00000 0.00338 0.00338 1.43987 D28 -0.00288 0.00000 0.00000 0.00280 0.00280 -0.00008 D29 2.19968 0.00001 0.00000 0.00300 0.00300 2.20267 D30 -2.04506 0.00001 0.00000 0.00300 0.00300 -2.04205 D31 -2.20533 0.00000 0.00000 0.00251 0.00251 -2.20282 D32 -0.00278 0.00001 0.00000 0.00271 0.00271 -0.00007 D33 2.03568 0.00000 0.00000 0.00271 0.00271 2.03839 D34 2.03916 0.00000 0.00000 0.00274 0.00274 2.04190 D35 -2.04147 0.00000 0.00000 0.00293 0.00293 -2.03854 D36 -0.00301 0.00000 0.00000 0.00294 0.00294 -0.00008 D37 0.08905 0.00000 0.00000 -0.00438 -0.00438 0.08466 D38 -1.76464 0.00000 0.00000 -0.00420 -0.00421 -1.76884 D39 2.37942 0.00000 0.00000 -0.00409 -0.00409 2.37533 D40 0.77080 0.00001 0.00000 0.00309 0.00310 0.77390 D41 -1.44303 0.00001 0.00000 0.00294 0.00294 -1.44009 D42 2.77787 0.00001 0.00000 0.00294 0.00294 2.78081 D43 -0.08000 0.00000 0.00000 -0.00437 -0.00437 -0.08437 D44 1.77307 0.00000 0.00000 -0.00395 -0.00395 1.76912 D45 -2.37108 0.00000 0.00000 -0.00398 -0.00398 -2.37506 D46 -0.00114 0.00000 0.00000 0.00110 0.00111 -0.00004 D47 -2.67157 0.00000 0.00000 0.00150 0.00150 -2.67008 D48 2.66937 0.00000 0.00000 0.00064 0.00064 2.67001 D49 -0.00106 0.00000 0.00000 0.00103 0.00103 -0.00003 D50 -1.55605 0.00000 0.00000 0.00267 0.00267 -1.55338 D51 -0.06959 0.00000 0.00000 -0.00084 -0.00084 -0.07043 D52 3.09235 -0.00001 0.00000 -0.00100 -0.00100 3.09135 D53 2.01858 0.00001 0.00000 0.00308 0.00308 2.02166 D54 -2.77815 0.00000 0.00000 -0.00043 -0.00043 -2.77858 D55 0.38378 0.00000 0.00000 -0.00058 -0.00059 0.38320 D56 1.54996 0.00000 0.00000 0.00322 0.00322 1.55318 D57 0.07148 -0.00001 0.00000 -0.00098 -0.00098 0.07049 D58 -3.09042 0.00000 0.00000 -0.00087 -0.00087 -3.09129 D59 -2.02473 0.00000 0.00000 0.00287 0.00287 -2.02186 D60 2.77997 -0.00001 0.00000 -0.00133 -0.00133 2.77864 D61 -0.38193 0.00000 0.00000 -0.00121 -0.00121 -0.38314 D62 -1.75735 0.00001 0.00000 -0.00010 -0.00009 -1.75745 D63 -0.11774 0.00001 0.00000 0.00044 0.00044 -0.11730 D64 3.04194 0.00000 0.00000 0.00034 0.00034 3.04227 D65 1.75922 -0.00001 0.00000 -0.00172 -0.00172 1.75750 D66 0.11707 0.00000 0.00000 0.00021 0.00021 0.11728 D67 -3.04264 0.00000 0.00000 0.00035 0.00035 -3.04229 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010178 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-5.025323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072309 3.124896 1.757276 2 1 0 2.613716 3.769842 2.422537 3 6 0 0.679104 3.060705 1.847396 4 1 0 0.170950 3.657283 2.580555 5 6 0 2.690932 2.603274 0.651741 6 1 0 3.734593 2.790326 0.480820 7 6 0 -0.026131 2.478115 0.827478 8 1 0 -1.095810 2.567806 0.793260 9 6 0 2.119949 1.362172 -0.011929 10 1 0 2.457901 1.270480 -1.032505 11 1 0 2.539182 0.517229 0.523841 12 6 0 0.566009 1.290622 0.088524 13 1 0 0.109562 1.162421 -0.880709 14 1 0 0.298183 0.414001 0.668642 15 6 0 1.849766 4.158224 -0.757356 16 6 0 0.480948 4.095237 -0.668736 17 8 0 1.098499 2.955040 -2.578370 18 6 0 -0.022663 3.376770 -1.862402 19 6 0 2.259172 3.481723 -2.010111 20 8 0 -1.132716 3.134235 -2.219945 21 8 0 3.331485 3.339543 -2.508918 22 1 0 -0.153379 4.779137 -0.158305 23 1 0 2.479274 4.900292 -0.328771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397592 2.139250 0.000000 4 H 2.139250 2.450459 1.073149 0.000000 5 C 1.370034 2.121924 2.384594 3.343886 0.000000 6 H 2.122373 2.446647 3.358072 4.226116 1.073978 7 C 2.384596 3.343884 1.370036 2.121923 2.725615 8 H 3.358073 4.226112 2.122374 2.446643 3.789552 9 C 2.497910 3.459379 2.901403 3.973300 1.518820 10 H 3.372006 4.267131 3.829211 4.897058 2.160400 11 H 2.922201 3.766974 3.417741 4.438303 2.095464 12 C 2.901420 3.973318 2.497922 3.459390 2.560384 13 H 3.829184 4.897026 3.372005 4.267137 3.329855 14 H 3.417836 4.438413 2.922260 3.767025 3.243216 15 C 2.727759 3.293354 3.059368 3.769751 2.260749 16 C 3.059335 3.769689 2.727718 3.293296 2.975508 17 O 4.446907 5.288559 4.446848 5.288478 3.618453 18 C 4.189800 5.046356 3.788796 4.456012 3.779261 19 C 3.788858 4.456128 4.189777 5.046356 2.836114 20 O 5.107892 5.999366 4.453241 5.001792 4.811319 21 O 4.453315 5.001959 5.107871 5.999390 3.307895 22 H 3.370408 3.916151 2.769273 2.977432 3.671602 23 H 2.769340 2.977530 3.370518 3.916326 2.506491 6 7 8 9 10 6 H 0.000000 7 C 3.789550 0.000000 8 H 4.845609 1.073979 0.000000 9 C 2.211221 2.560389 3.527463 0.000000 10 H 2.496002 3.329915 4.200636 1.078978 0.000000 11 H 2.568624 3.243162 4.182179 1.084774 1.730956 12 C 3.527454 1.518823 2.211221 1.558827 2.199174 13 H 4.200558 2.160409 2.496037 2.199167 2.355720 14 H 4.182238 2.095466 2.568584 2.163571 2.879556 15 C 2.637574 2.975476 3.689210 2.906298 2.963883 16 C 3.689237 2.260723 2.637546 3.253823 3.466976 17 O 4.041628 3.618293 4.041390 3.188605 2.659965 18 C 4.466719 2.836027 2.976342 3.474715 3.358331 19 C 2.976513 3.779120 4.466547 2.916266 2.425861 20 O 5.577015 3.307841 3.066205 4.312235 4.216174 21 O 3.066377 4.811152 5.576819 3.407751 2.687744 22 H 4.413635 2.506524 2.585274 4.106714 4.460233 23 H 2.585192 3.671635 4.413692 3.570406 3.697463 11 12 13 14 15 11 H 0.000000 12 C 2.163573 0.000000 13 H 2.879599 1.078977 0.000000 14 H 2.248044 1.084773 1.730954 0.000000 15 C 3.920919 3.253719 3.466751 4.296521 0.000000 16 C 4.296593 2.906294 2.963827 3.920904 1.373129 17 O 4.200262 3.188440 2.659611 4.200056 2.308278 18 C 4.520418 2.916275 2.425808 3.909876 2.310366 19 C 3.909929 3.474477 3.357906 4.520190 1.481439 20 O 5.278249 3.407874 2.687909 4.217948 3.476050 21 O 4.217918 4.311918 4.215651 5.277936 2.435918 22 H 5.087147 3.570459 3.697518 4.465665 2.181052 23 H 4.465622 4.106633 4.460028 5.087121 1.063311 16 17 18 19 20 16 C 0.000000 17 O 2.308272 0.000000 18 C 1.481438 1.395517 0.000000 19 C 2.310360 1.395520 2.289018 0.000000 20 O 2.435916 2.266914 1.191167 3.416092 0.000000 21 O 3.476047 2.266913 3.416091 1.191167 4.478253 22 H 1.063311 3.278908 2.210807 3.306489 2.813390 23 H 2.181054 3.278909 3.306483 2.210811 4.443194 21 22 23 21 O 0.000000 22 H 4.443207 0.000000 23 H 2.813405 2.640946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297834 0.698558 -0.654534 2 1 0 -2.852306 1.224857 -1.407674 3 6 0 -2.297695 -0.699034 -0.654388 4 1 0 -2.852073 -1.225602 -1.407408 5 6 0 -1.372679 1.362740 0.107006 6 1 0 -1.243055 2.422738 -0.007148 7 6 0 -1.372388 -1.362875 0.107268 8 1 0 -1.242554 -2.422871 -0.006673 9 6 0 -0.941365 0.779524 1.441412 10 1 0 0.010586 1.178139 1.756196 11 1 0 -1.669923 1.124089 2.167506 12 6 0 -0.941139 -0.779303 1.441544 13 1 0 0.010952 -1.177581 1.756330 14 1 0 -1.669542 -1.123955 2.167752 15 6 0 0.385910 0.686537 -1.142435 16 6 0 0.385986 -0.686592 -1.142385 17 8 0 1.967207 0.000106 0.392641 18 6 0 1.437908 -1.144449 -0.205109 19 6 0 1.437749 1.144569 -0.205150 20 8 0 1.817116 -2.239036 0.072305 21 8 0 1.816796 2.239217 0.072247 22 1 0 0.076189 -1.320545 -1.937847 23 1 0 0.076066 1.320401 -1.937949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022584 0.9009288 0.6866123 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2941953740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\28.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000863 0.000182 0.001075 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591254 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D+01 4.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D+00 2.96D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.44D-02 6.20D-02. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 8.89D-04 4.70D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.70D-06 3.71D-04. 69 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-08 3.24D-05. 67 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 1.67D-06. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.63D-13 1.06D-07. 3 vectors produced by pass 8 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 496 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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. Calling FoFJK, ICntrl= 100127 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 0.000001464 0.000000208 -0.000001280 2 1 0.000000007 0.000000024 -0.000000037 3 6 -0.000001587 0.000000186 -0.000001210 4 1 -0.000000007 0.000000037 -0.000000033 5 6 0.000000445 -0.000000320 0.000001287 6 1 0.000000014 0.000000023 0.000000049 7 6 0.000000001 -0.000000447 0.000001421 8 1 0.000000025 0.000000122 -0.000000049 9 6 -0.000000294 -0.000000117 -0.000000300 10 1 -0.000000642 -0.000000037 0.000000146 11 1 -0.000000103 -0.000000012 0.000000111 12 6 -0.000000193 -0.000000332 -0.000000124 13 1 0.000000655 -0.000000335 0.000000593 14 1 0.000000136 0.000000027 0.000000137 15 6 -0.000001762 0.000000270 -0.000000110 16 6 0.000001653 0.000000684 -0.000000663 17 8 0.000000233 0.000000271 -0.000001402 18 6 -0.000000545 0.000000182 0.000000463 19 6 0.000000369 0.000000176 0.000000490 20 8 0.000000057 -0.000000080 -0.000000240 21 8 -0.000000047 0.000000184 -0.000000230 22 1 -0.000000027 -0.000000343 0.000000459 23 1 0.000000151 -0.000000372 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001434 RMS 0.000000353 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23171 0.00080 0.00421 0.01025 0.01165 Eigenvalues --- 0.01244 0.01687 0.01720 0.02181 0.02298 Eigenvalues --- 0.02540 0.02632 0.02969 0.03222 0.04058 Eigenvalues --- 0.04120 0.04263 0.05228 0.05354 0.05799 Eigenvalues --- 0.06892 0.07161 0.07333 0.09201 0.09876 Eigenvalues --- 0.10725 0.12059 0.12184 0.13302 0.13790 Eigenvalues --- 0.14125 0.14424 0.14930 0.16863 0.19127 Eigenvalues --- 0.21686 0.21695 0.22708 0.23916 0.25515 Eigenvalues --- 0.25781 0.28225 0.30768 0.32632 0.32688 Eigenvalues --- 0.36270 0.36636 0.36891 0.37190 0.39562 Eigenvalues --- 0.39778 0.39782 0.39859 0.39924 0.42438 Eigenvalues --- 0.42598 0.43119 0.50788 0.53010 0.53333 Eigenvalues --- 0.92491 1.01776 1.03400 Eigenvectors required to have negative eigenvalues: R2 R17 A26 A19 R5 1 -0.28146 0.27542 -0.26223 -0.26221 0.21745 R3 A40 A34 D10 D8 1 0.21745 -0.17176 -0.17175 0.15985 -0.15985 RFO step: Lambda0=5.856412577D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007463 RMS(Int)= 0.00000000 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 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R3 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87015 0.00000 0.00000 0.00000 0.00000 2.87016 R8 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R9 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R10 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R12 2.94576 0.00000 0.00000 0.00000 0.00000 2.94575 R13 4.58421 0.00000 0.00000 -0.00001 -0.00001 4.58421 R14 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R16 4.58411 0.00000 0.00000 0.00009 0.00009 4.58421 R17 2.59484 0.00000 0.00000 0.00000 0.00000 2.59484 R18 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R19 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R20 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R21 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R22 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R23 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A2 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A3 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A4 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A5 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A6 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A7 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A8 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A9 2.02429 0.00000 0.00000 0.00000 0.00000 2.02428 A10 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A11 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A12 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A13 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A14 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A15 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A16 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A17 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A18 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A19 1.85257 0.00000 0.00000 0.00003 0.00003 1.85260 A20 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A21 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A22 1.84978 0.00000 0.00000 0.00000 0.00000 1.84978 A23 1.94903 0.00000 0.00000 0.00000 0.00000 1.94903 A24 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A25 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A26 1.85264 0.00000 0.00000 -0.00004 -0.00004 1.85260 A27 1.88506 0.00000 0.00000 0.00000 0.00000 1.88507 A28 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A29 2.08970 0.00000 0.00000 0.00000 0.00000 2.08969 A30 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A31 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A32 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A33 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A34 1.66905 0.00000 0.00000 -0.00001 -0.00001 1.66904 A35 1.45853 0.00000 0.00000 0.00013 0.00013 1.45867 A36 1.55720 0.00000 0.00000 -0.00009 -0.00009 1.55711 A37 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A38 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A39 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A40 1.66906 0.00000 0.00000 -0.00002 -0.00002 1.66904 A41 1.45878 0.00000 0.00000 -0.00011 -0.00011 1.45867 A42 1.55700 0.00000 0.00000 0.00011 0.00011 1.55711 A43 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A44 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A45 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.89409 0.00000 0.00000 0.00002 0.00002 2.89411 D3 -2.89413 0.00000 0.00000 0.00002 0.00002 -2.89411 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.06480 0.00000 0.00000 0.00000 0.00000 0.06480 D6 2.78122 0.00000 0.00000 0.00001 0.00001 2.78123 D7 2.95713 0.00000 0.00000 0.00000 0.00000 2.95712 D8 -0.60964 0.00000 0.00000 0.00000 0.00000 -0.60964 D9 -2.95712 0.00000 0.00000 0.00000 0.00000 -2.95712 D10 0.60963 0.00000 0.00000 0.00000 0.00000 0.60964 D11 -0.06480 0.00000 0.00000 0.00000 0.00000 -0.06480 D12 -2.78123 0.00000 0.00000 0.00001 0.00001 -2.78123 D13 2.77861 0.00000 0.00000 -0.00006 -0.00006 2.77855 D14 -1.49474 0.00000 0.00000 -0.00006 -0.00006 -1.49480 D15 0.57339 0.00000 0.00000 -0.00006 -0.00006 0.57334 D16 -0.77138 0.00000 0.00000 -0.00006 -0.00006 -0.77144 D17 1.23845 0.00000 0.00000 -0.00005 -0.00005 1.23840 D18 -2.97660 0.00000 0.00000 -0.00005 -0.00005 -2.97665 D19 -0.57328 0.00000 0.00000 -0.00006 -0.00006 -0.57334 D20 -2.77849 0.00000 0.00000 -0.00005 -0.00005 -2.77855 D21 1.49485 0.00000 0.00000 -0.00006 -0.00006 1.49480 D22 2.97670 0.00000 0.00000 -0.00005 -0.00005 2.97665 D23 0.77149 0.00000 0.00000 -0.00005 -0.00005 0.77144 D24 -1.23835 0.00000 0.00000 -0.00005 -0.00005 -1.23840 D25 -0.77411 0.00000 0.00000 0.00011 0.00011 -0.77400 D26 -2.78102 0.00000 0.00000 0.00011 0.00011 -2.78091 D27 1.43987 0.00000 0.00000 0.00011 0.00011 1.43998 D28 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D29 2.20267 0.00000 0.00000 0.00007 0.00007 2.20275 D30 -2.04205 0.00000 0.00000 0.00008 0.00008 -2.04198 D31 -2.20282 0.00000 0.00000 0.00008 0.00008 -2.20275 D32 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D33 2.03839 0.00000 0.00000 0.00007 0.00007 2.03846 D34 2.04190 0.00000 0.00000 0.00008 0.00008 2.04198 D35 -2.03854 0.00000 0.00000 0.00007 0.00007 -2.03846 D36 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D37 0.08466 0.00000 0.00000 -0.00015 -0.00015 0.08451 D38 -1.76884 0.00000 0.00000 -0.00015 -0.00015 -1.76899 D39 2.37533 0.00000 0.00000 -0.00014 -0.00014 2.37519 D40 0.77390 0.00000 0.00000 0.00010 0.00010 0.77400 D41 -1.44009 0.00000 0.00000 0.00010 0.00010 -1.43998 D42 2.78081 0.00000 0.00000 0.00010 0.00010 2.78091 D43 -0.08437 0.00000 0.00000 -0.00014 -0.00014 -0.08451 D44 1.76912 0.00000 0.00000 -0.00013 -0.00013 1.76899 D45 -2.37506 0.00000 0.00000 -0.00013 -0.00013 -2.37519 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 -2.67008 0.00000 0.00000 0.00004 0.00004 -2.67004 D48 2.67001 0.00000 0.00000 0.00003 0.00003 2.67004 D49 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D50 -1.55338 0.00000 0.00000 0.00010 0.00010 -1.55328 D51 -0.07043 0.00000 0.00000 -0.00003 -0.00003 -0.07046 D52 3.09135 0.00000 0.00000 -0.00003 -0.00003 3.09132 D53 2.02166 0.00000 0.00000 0.00010 0.00010 2.02176 D54 -2.77858 0.00000 0.00000 -0.00002 -0.00002 -2.77860 D55 0.38320 0.00000 0.00000 -0.00002 -0.00002 0.38318 D56 1.55318 0.00000 0.00000 0.00010 0.00010 1.55328 D57 0.07049 0.00000 0.00000 -0.00004 -0.00004 0.07046 D58 -3.09129 0.00000 0.00000 -0.00003 -0.00003 -3.09132 D59 -2.02186 0.00000 0.00000 0.00010 0.00010 -2.02176 D60 2.77864 0.00000 0.00000 -0.00004 -0.00004 2.77860 D61 -0.38314 0.00000 0.00000 -0.00004 -0.00004 -0.38318 D62 -1.75745 0.00000 0.00000 -0.00001 -0.00001 -1.75745 D63 -0.11730 0.00000 0.00000 0.00002 0.00002 -0.11728 D64 3.04227 0.00000 0.00000 0.00002 0.00002 3.04229 D65 1.75750 0.00000 0.00000 -0.00005 -0.00005 1.75745 D66 0.11728 0.00000 0.00000 0.00000 0.00000 0.11728 D67 -3.04229 0.00000 0.00000 0.00000 0.00000 -3.04229 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.223903D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0731 -DE/DX = 0.0 ! ! R5 R(3,7) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5188 -DE/DX = 0.0 ! ! R8 R(7,8) 1.074 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5188 -DE/DX = 0.0 ! ! R10 R(9,10) 1.079 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5588 -DE/DX = 0.0 ! ! R13 R(10,19) 2.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.079 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0848 -DE/DX = 0.0 ! ! R16 R(13,18) 2.4258 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3731 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4814 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0633 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4814 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R23 R(17,19) 1.3955 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1912 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3767 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0826 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.9907 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3768 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.9907 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.0823 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0597 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.602 -DE/DX = 0.0 ! ! A9 A(6,5,9) 115.983 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0597 -DE/DX = 0.0 ! ! A11 A(3,7,12) 119.6026 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.9827 -DE/DX = 0.0 ! ! A13 A(5,9,10) 111.4079 -DE/DX = 0.0 ! ! A14 A(5,9,11) 105.9847 -DE/DX = 0.0 ! ! A15 A(5,9,12) 112.5884 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2558 -DE/DX = 0.0 ! ! A17 A(10,9,12) 111.6716 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5226 -DE/DX = 0.0 ! ! A19 A(9,10,19) 106.1444 -DE/DX = 0.0 ! ! A20 A(7,12,9) 112.5886 -DE/DX = 0.0 ! ! A21 A(7,12,13) 111.4085 -DE/DX = 0.0 ! ! A22 A(7,12,14) 105.9847 -DE/DX = 0.0 ! ! A23 A(9,12,13) 111.6711 -DE/DX = 0.0 ! ! A24 A(9,12,14) 108.5225 -DE/DX = 0.0 ! ! A25 A(13,12,14) 106.2557 -DE/DX = 0.0 ! ! A26 A(12,13,18) 106.1483 -DE/DX = 0.0 ! ! A27 A(16,15,19) 108.0061 -DE/DX = 0.0 ! ! A28 A(16,15,23) 126.5958 -DE/DX = 0.0 ! ! A29 A(19,15,23) 119.7309 -DE/DX = 0.0 ! ! A30 A(15,16,18) 108.0065 -DE/DX = 0.0 ! ! A31 A(15,16,22) 126.5956 -DE/DX = 0.0 ! ! A32 A(18,16,22) 119.7305 -DE/DX = 0.0 ! ! A33 A(18,17,19) 110.196 -DE/DX = 0.0 ! ! A34 A(13,18,16) 95.6297 -DE/DX = 0.0 ! ! A35 A(13,18,17) 83.5678 -DE/DX = 0.0 ! ! A36 A(13,18,20) 89.221 -DE/DX = 0.0 ! ! A37 A(16,18,17) 106.6686 -DE/DX = 0.0 ! ! A38 A(16,18,20) 131.1019 -DE/DX = 0.0 ! ! A39 A(17,18,20) 122.2195 -DE/DX = 0.0 ! ! A40 A(10,19,15) 95.6301 -DE/DX = 0.0 ! ! A41 A(10,19,17) 83.5817 -DE/DX = 0.0 ! ! A42 A(10,19,21) 89.2097 -DE/DX = 0.0 ! ! A43 A(15,19,17) 106.6688 -DE/DX = 0.0 ! ! A44 A(15,19,21) 131.1021 -DE/DX = 0.0 ! ! A45 A(17,19,21) 122.2192 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0008 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 165.819 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.8213 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.7125 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 159.3521 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.4308 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) -34.9296 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -169.4305 -DE/DX = 0.0 ! ! D10 D(1,3,7,12) 34.9295 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -3.7129 -DE/DX = 0.0 ! ! D12 D(4,3,7,12) -159.353 -DE/DX = 0.0 ! ! D13 D(1,5,9,10) 159.2026 -DE/DX = 0.0 ! ! D14 D(1,5,9,11) -85.6422 -DE/DX = 0.0 ! ! D15 D(1,5,9,12) 32.8529 -DE/DX = 0.0 ! ! D16 D(6,5,9,10) -44.1969 -DE/DX = 0.0 ! ! D17 D(6,5,9,11) 70.9582 -DE/DX = 0.0 ! ! D18 D(6,5,9,12) -170.5466 -DE/DX = 0.0 ! ! D19 D(3,7,12,9) -32.8464 -DE/DX = 0.0 ! ! D20 D(3,7,12,13) -159.196 -DE/DX = 0.0 ! ! D21 D(3,7,12,14) 85.6487 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 170.5526 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) 44.203 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) -70.9523 -DE/DX = 0.0 ! ! D25 D(5,9,10,19) -44.3532 -DE/DX = 0.0 ! ! D26 D(11,9,10,19) -159.3408 -DE/DX = 0.0 ! ! D27 D(12,9,10,19) 82.4986 -DE/DX = 0.0 ! ! D28 D(5,9,12,7) -0.0044 -DE/DX = 0.0 ! ! D29 D(5,9,12,13) 126.204 -DE/DX = 0.0 ! ! D30 D(5,9,12,14) -117.001 -DE/DX = 0.0 ! ! D31 D(10,9,12,7) -126.2124 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) -0.004 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) 116.7911 -DE/DX = 0.0 ! ! D34 D(11,9,12,7) 116.9921 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -116.7995 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -0.0044 -DE/DX = 0.0 ! ! D37 D(9,10,19,15) 4.8507 -DE/DX = 0.0 ! ! D38 D(9,10,19,17) -101.3473 -DE/DX = 0.0 ! ! D39 D(9,10,19,21) 136.0966 -DE/DX = 0.0 ! ! D40 D(7,12,13,18) 44.3411 -DE/DX = 0.0 ! ! D41 D(9,12,13,18) -82.5109 -DE/DX = 0.0 ! ! D42 D(14,12,13,18) 159.3289 -DE/DX = 0.0 ! ! D43 D(12,13,18,16) -4.8338 -DE/DX = 0.0 ! ! D44 D(12,13,18,17) 101.3631 -DE/DX = 0.0 ! ! D45 D(12,13,18,20) -136.0809 -DE/DX = 0.0 ! ! D46 D(19,15,16,18) -0.0021 -DE/DX = 0.0 ! ! D47 D(19,15,16,22) -152.9841 -DE/DX = 0.0 ! ! D48 D(23,15,16,18) 152.9803 -DE/DX = 0.0 ! ! D49 D(23,15,16,22) -0.0017 -DE/DX = 0.0 ! ! D50 D(16,15,19,10) -89.002 -DE/DX = 0.0 ! ! D51 D(16,15,19,17) -4.0355 -DE/DX = 0.0 ! ! D52 D(16,15,19,21) 177.1212 -DE/DX = 0.0 ! ! D53 D(23,15,19,10) 115.8324 -DE/DX = 0.0 ! ! D54 D(23,15,19,17) -159.2011 -DE/DX = 0.0 ! ! D55 D(23,15,19,21) 21.9556 -DE/DX = 0.0 ! ! D56 D(15,16,18,13) 88.9907 -DE/DX = 0.0 ! ! D57 D(15,16,18,17) 4.039 -DE/DX = 0.0 ! ! D58 D(15,16,18,20) -177.1177 -DE/DX = 0.0 ! ! D59 D(22,16,18,13) -115.844 -DE/DX = 0.0 ! ! D60 D(22,16,18,17) 159.2042 -DE/DX = 0.0 ! ! D61 D(22,16,18,20) -21.9525 -DE/DX = 0.0 ! ! D62 D(19,17,18,13) -100.6942 -DE/DX = 0.0 ! ! D63 D(19,17,18,16) -6.7208 -DE/DX = 0.0 ! ! D64 D(19,17,18,20) 174.3094 -DE/DX = 0.0 ! ! D65 D(18,17,19,10) 100.6975 -DE/DX = 0.0 ! ! D66 D(18,17,19,15) 6.7196 -DE/DX = 0.0 ! ! D67 D(18,17,19,21) -174.3107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072309 3.124896 1.757276 2 1 0 2.613716 3.769842 2.422537 3 6 0 0.679104 3.060705 1.847396 4 1 0 0.170950 3.657283 2.580555 5 6 0 2.690932 2.603274 0.651741 6 1 0 3.734593 2.790326 0.480820 7 6 0 -0.026131 2.478115 0.827478 8 1 0 -1.095810 2.567806 0.793260 9 6 0 2.119949 1.362172 -0.011929 10 1 0 2.457901 1.270480 -1.032505 11 1 0 2.539182 0.517229 0.523841 12 6 0 0.566009 1.290622 0.088524 13 1 0 0.109562 1.162421 -0.880709 14 1 0 0.298183 0.414001 0.668642 15 6 0 1.849766 4.158224 -0.757356 16 6 0 0.480948 4.095237 -0.668736 17 8 0 1.098499 2.955040 -2.578370 18 6 0 -0.022663 3.376770 -1.862402 19 6 0 2.259172 3.481723 -2.010111 20 8 0 -1.132716 3.134235 -2.219945 21 8 0 3.331485 3.339543 -2.508918 22 1 0 -0.153379 4.779137 -0.158305 23 1 0 2.479274 4.900292 -0.328771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397592 2.139250 0.000000 4 H 2.139250 2.450459 1.073149 0.000000 5 C 1.370034 2.121924 2.384594 3.343886 0.000000 6 H 2.122373 2.446647 3.358072 4.226116 1.073978 7 C 2.384596 3.343884 1.370036 2.121923 2.725615 8 H 3.358073 4.226112 2.122374 2.446643 3.789552 9 C 2.497910 3.459379 2.901403 3.973300 1.518820 10 H 3.372006 4.267131 3.829211 4.897058 2.160400 11 H 2.922201 3.766974 3.417741 4.438303 2.095464 12 C 2.901420 3.973318 2.497922 3.459390 2.560384 13 H 3.829184 4.897026 3.372005 4.267137 3.329855 14 H 3.417836 4.438413 2.922260 3.767025 3.243216 15 C 2.727759 3.293354 3.059368 3.769751 2.260749 16 C 3.059335 3.769689 2.727718 3.293296 2.975508 17 O 4.446907 5.288559 4.446848 5.288478 3.618453 18 C 4.189800 5.046356 3.788796 4.456012 3.779261 19 C 3.788858 4.456128 4.189777 5.046356 2.836114 20 O 5.107892 5.999366 4.453241 5.001792 4.811319 21 O 4.453315 5.001959 5.107871 5.999390 3.307895 22 H 3.370408 3.916151 2.769273 2.977432 3.671602 23 H 2.769340 2.977530 3.370518 3.916326 2.506491 6 7 8 9 10 6 H 0.000000 7 C 3.789550 0.000000 8 H 4.845609 1.073979 0.000000 9 C 2.211221 2.560389 3.527463 0.000000 10 H 2.496002 3.329915 4.200636 1.078978 0.000000 11 H 2.568624 3.243162 4.182179 1.084774 1.730956 12 C 3.527454 1.518823 2.211221 1.558827 2.199174 13 H 4.200558 2.160409 2.496037 2.199167 2.355720 14 H 4.182238 2.095466 2.568584 2.163571 2.879556 15 C 2.637574 2.975476 3.689210 2.906298 2.963883 16 C 3.689237 2.260723 2.637546 3.253823 3.466976 17 O 4.041628 3.618293 4.041390 3.188605 2.659965 18 C 4.466719 2.836027 2.976342 3.474715 3.358331 19 C 2.976513 3.779120 4.466547 2.916266 2.425861 20 O 5.577015 3.307841 3.066205 4.312235 4.216174 21 O 3.066377 4.811152 5.576819 3.407751 2.687744 22 H 4.413635 2.506524 2.585274 4.106714 4.460233 23 H 2.585192 3.671635 4.413692 3.570406 3.697463 11 12 13 14 15 11 H 0.000000 12 C 2.163573 0.000000 13 H 2.879599 1.078977 0.000000 14 H 2.248044 1.084773 1.730954 0.000000 15 C 3.920919 3.253719 3.466751 4.296521 0.000000 16 C 4.296593 2.906294 2.963827 3.920904 1.373129 17 O 4.200262 3.188440 2.659611 4.200056 2.308278 18 C 4.520418 2.916275 2.425808 3.909876 2.310366 19 C 3.909929 3.474477 3.357906 4.520190 1.481439 20 O 5.278249 3.407874 2.687909 4.217948 3.476050 21 O 4.217918 4.311918 4.215651 5.277936 2.435918 22 H 5.087147 3.570459 3.697518 4.465665 2.181052 23 H 4.465622 4.106633 4.460028 5.087121 1.063311 16 17 18 19 20 16 C 0.000000 17 O 2.308272 0.000000 18 C 1.481438 1.395517 0.000000 19 C 2.310360 1.395520 2.289018 0.000000 20 O 2.435916 2.266914 1.191167 3.416092 0.000000 21 O 3.476047 2.266913 3.416091 1.191167 4.478253 22 H 1.063311 3.278908 2.210807 3.306489 2.813390 23 H 2.181054 3.278909 3.306483 2.210811 4.443194 21 22 23 21 O 0.000000 22 H 4.443207 0.000000 23 H 2.813405 2.640946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297834 0.698558 -0.654534 2 1 0 -2.852306 1.224857 -1.407674 3 6 0 -2.297695 -0.699034 -0.654388 4 1 0 -2.852073 -1.225602 -1.407408 5 6 0 -1.372679 1.362740 0.107006 6 1 0 -1.243055 2.422738 -0.007148 7 6 0 -1.372388 -1.362875 0.107268 8 1 0 -1.242554 -2.422871 -0.006673 9 6 0 -0.941365 0.779524 1.441412 10 1 0 0.010586 1.178139 1.756196 11 1 0 -1.669923 1.124089 2.167506 12 6 0 -0.941139 -0.779303 1.441544 13 1 0 0.010952 -1.177581 1.756330 14 1 0 -1.669542 -1.123955 2.167752 15 6 0 0.385910 0.686537 -1.142435 16 6 0 0.385986 -0.686592 -1.142385 17 8 0 1.967207 0.000106 0.392641 18 6 0 1.437908 -1.144449 -0.205109 19 6 0 1.437749 1.144569 -0.205150 20 8 0 1.817116 -2.239036 0.072305 21 8 0 1.816796 2.239217 0.072247 22 1 0 0.076189 -1.320545 -1.937847 23 1 0 0.076066 1.320401 -1.937949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022584 0.9009288 0.6866123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13163 1.16326 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70221 1.76961 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93180 1.93626 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00681 2.02864 2.09145 Alpha virt. eigenvalues -- 2.14255 2.16491 2.32313 2.43097 2.51572 Alpha virt. eigenvalues -- 2.64003 3.29741 3.57299 3.74202 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267109 0.404824 0.421981 -0.034948 0.441550 -0.036369 2 H 0.404824 0.422455 -0.034949 -0.001636 -0.036915 -0.002021 3 C 0.421981 -0.034949 5.267106 0.404824 -0.103383 0.003161 4 H -0.034948 -0.001636 0.404824 0.422455 0.002528 -0.000032 5 C 0.441550 -0.036915 -0.103383 0.002528 5.466212 0.397121 6 H -0.036369 -0.002021 0.003161 -0.000032 0.397121 0.415096 7 C -0.103383 0.002528 0.441548 -0.036916 -0.041937 0.000028 8 H 0.003161 -0.000032 -0.036367 -0.002021 0.000028 0.000001 9 C -0.105613 0.001921 0.009933 -0.000001 0.263962 -0.033033 10 H 0.003845 -0.000026 -0.000265 0.000001 -0.042827 -0.000601 11 H -0.001971 -0.000026 0.000167 -0.000006 -0.053584 -0.000869 12 C 0.009933 -0.000001 -0.105608 0.001921 -0.063633 0.002203 13 H -0.000265 0.000001 0.003845 -0.000026 0.002906 -0.000038 14 H 0.000167 -0.000006 -0.001970 -0.000026 0.003718 -0.000021 15 C -0.026784 0.000893 -0.030590 -0.000005 0.046082 -0.009913 16 C -0.030592 -0.000005 -0.026787 0.000893 -0.019626 0.000445 17 O -0.000014 0.000000 -0.000014 0.000000 -0.000442 0.000022 18 C 0.000285 0.000002 0.000026 -0.000020 0.001198 -0.000021 19 C 0.000027 -0.000020 0.000285 0.000002 -0.005684 0.000761 20 O 0.000002 0.000000 0.000031 0.000000 0.000001 0.000000 21 O 0.000031 0.000000 0.000002 0.000000 -0.000237 0.001407 22 H -0.000015 0.000000 -0.005091 0.000138 0.000603 -0.000007 23 H -0.005091 0.000138 -0.000015 0.000000 -0.009592 0.000216 7 8 9 10 11 12 1 C -0.103383 0.003161 -0.105613 0.003845 -0.001971 0.009933 2 H 0.002528 -0.000032 0.001921 -0.000026 -0.000026 -0.000001 3 C 0.441548 -0.036367 0.009933 -0.000265 0.000167 -0.105608 4 H -0.036916 -0.002021 -0.000001 0.000001 -0.000006 0.001921 5 C -0.041937 0.000028 0.263962 -0.042827 -0.053584 -0.063633 6 H 0.000028 0.000001 -0.033033 -0.000601 -0.000869 0.002203 7 C 5.466232 0.397118 -0.063633 0.002906 0.003718 0.263961 8 H 0.397118 0.415093 0.002203 -0.000038 -0.000021 -0.033033 9 C -0.063633 0.002203 5.494930 0.380059 0.396845 0.219272 10 H 0.002906 -0.000038 0.380059 0.457502 -0.025161 -0.032873 11 H 0.003718 -0.000021 0.396845 -0.025161 0.472120 -0.043400 12 C 0.263961 -0.033033 0.219272 -0.032873 -0.043400 5.494928 13 H -0.042827 -0.000601 -0.032874 -0.004041 0.001859 0.380060 14 H -0.053582 -0.000870 -0.043400 0.001858 -0.006038 0.396841 15 C -0.019629 0.000445 -0.015578 -0.004774 0.001202 -0.002607 16 C 0.046085 -0.009915 -0.002605 0.000571 -0.000019 -0.015581 17 O -0.000443 0.000022 0.000845 0.000586 0.000026 0.000845 18 C -0.005689 0.000762 0.002129 -0.000184 0.000004 -0.018070 19 C 0.001198 -0.000021 -0.018074 0.002832 0.000034 0.002129 20 O -0.000238 0.001408 0.000035 -0.000009 0.000000 -0.002746 21 O 0.000001 0.000000 -0.002748 0.003011 -0.000020 0.000035 22 H -0.009592 0.000216 0.000012 -0.000008 0.000001 0.000205 23 H 0.000603 -0.000007 0.000205 0.000034 0.000001 0.000012 13 14 15 16 17 18 1 C -0.000265 0.000167 -0.026784 -0.030592 -0.000014 0.000285 2 H 0.000001 -0.000006 0.000893 -0.000005 0.000000 0.000002 3 C 0.003845 -0.001970 -0.030590 -0.026787 -0.000014 0.000026 4 H -0.000026 -0.000026 -0.000005 0.000893 0.000000 -0.000020 5 C 0.002906 0.003718 0.046082 -0.019626 -0.000442 0.001198 6 H -0.000038 -0.000021 -0.009913 0.000445 0.000022 -0.000021 7 C -0.042827 -0.053582 -0.019629 0.046085 -0.000443 -0.005689 8 H -0.000601 -0.000870 0.000445 -0.009915 0.000022 0.000762 9 C -0.032874 -0.043400 -0.015578 -0.002605 0.000845 0.002129 10 H -0.004041 0.001858 -0.004774 0.000571 0.000586 -0.000184 11 H 0.001859 -0.006038 0.001202 -0.000019 0.000026 0.000004 12 C 0.380060 0.396841 -0.002607 -0.015581 0.000845 -0.018070 13 H 0.457500 -0.025161 0.000571 -0.004774 0.000590 0.002828 14 H -0.025161 0.472120 -0.000019 0.001202 0.000026 0.000034 15 C 0.000571 -0.000019 5.966706 0.187439 -0.104356 -0.075618 16 C -0.004774 0.001202 0.187439 5.966721 -0.104353 0.145216 17 O 0.000590 0.000026 -0.104356 -0.104353 8.640019 0.185079 18 C 0.002828 0.000034 -0.075618 0.145216 0.185079 4.406654 19 C -0.000185 0.000004 0.145224 -0.075625 0.185091 -0.082160 20 O 0.003006 -0.000020 0.003662 -0.082098 -0.045013 0.565244 21 O -0.000009 0.000000 -0.082097 0.003662 -0.045013 -0.001272 22 H 0.000034 0.000001 -0.024584 0.395172 0.001394 -0.025840 23 H -0.000008 0.000001 0.395172 -0.024584 0.001394 0.002257 19 20 21 22 23 1 C 0.000027 0.000002 0.000031 -0.000015 -0.005091 2 H -0.000020 0.000000 0.000000 0.000000 0.000138 3 C 0.000285 0.000031 0.000002 -0.005091 -0.000015 4 H 0.000002 0.000000 0.000000 0.000138 0.000000 5 C -0.005684 0.000001 -0.000237 0.000603 -0.009592 6 H 0.000761 0.000000 0.001407 -0.000007 0.000216 7 C 0.001198 -0.000238 0.000001 -0.009592 0.000603 8 H -0.000021 0.001408 0.000000 0.000216 -0.000007 9 C -0.018074 0.000035 -0.002748 0.000012 0.000205 10 H 0.002832 -0.000009 0.003011 -0.000008 0.000034 11 H 0.000034 0.000000 -0.000020 0.000001 0.000001 12 C 0.002129 -0.002746 0.000035 0.000205 0.000012 13 H -0.000185 0.003006 -0.000009 0.000034 -0.000008 14 H 0.000004 -0.000020 0.000000 0.000001 0.000001 15 C 0.145224 0.003662 -0.082097 -0.024584 0.395172 16 C -0.075625 -0.082098 0.003662 0.395172 -0.024584 17 O 0.185091 -0.045013 -0.045013 0.001394 0.001394 18 C -0.082160 0.565244 -0.001272 -0.025840 0.002257 19 C 4.406643 -0.001273 0.565235 0.002257 -0.025840 20 O -0.001273 8.142148 -0.000001 -0.000912 -0.000003 21 O 0.565235 -0.000001 8.142158 -0.000003 -0.000912 22 H 0.002257 -0.000912 -0.000003 0.378451 -0.000122 23 H -0.025840 -0.000003 -0.000912 -0.000122 0.378449 Mulliken charges: 1 1 C -0.207870 2 H 0.242874 3 C -0.207868 4 H 0.242875 5 C -0.248047 6 H 0.262463 7 C -0.248057 8 H 0.262469 9 C -0.454793 10 H 0.257604 11 H 0.255139 12 C -0.454794 13 H 0.257608 14 H 0.255140 15 C -0.350844 16 C -0.350841 17 O -0.716292 18 C 0.897156 19 C 0.897157 20 O -0.583223 21 O -0.583228 22 H 0.287687 23 H 0.287688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035003 3 C 0.035006 5 C 0.014416 7 C 0.014412 9 C 0.057949 12 C 0.057954 15 C -0.063156 16 C -0.063154 17 O -0.716292 18 C 0.897156 19 C 0.897157 20 O -0.583223 21 O -0.583228 APT charges: 1 1 C -0.094270 2 H 0.058607 3 C -0.094239 4 H 0.058607 5 C -0.059666 6 H 0.038221 7 C -0.059703 8 H 0.038228 9 C 0.049057 10 H 0.028700 11 H 0.008260 12 C 0.049053 13 H 0.028704 14 H 0.008264 15 C -0.090254 16 C -0.090215 17 O -0.869336 18 C 1.222262 19 C 1.222265 20 O -0.765534 21 O -0.765537 22 H 0.039259 23 H 0.039264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035663 3 C -0.035632 5 C -0.021445 7 C -0.021474 9 C 0.086017 12 C 0.086022 15 C -0.050990 16 C -0.050956 17 O -0.869336 18 C 1.222262 19 C 1.222265 20 O -0.765534 21 O -0.765537 Electronic spatial extent (au): = 1847.4449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5111 Y= -0.0004 Z= -2.2076 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0082 YY= -84.6384 ZZ= -70.1067 XY= 0.0001 XZ= -2.0894 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7571 YY= -4.3873 ZZ= 10.1444 XY= 0.0001 XZ= -2.0894 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5753 YYY= -0.0054 ZZZ= 1.6716 XYY= -30.7238 XXY= 0.0043 XXZ= -14.3771 XZZ= -0.5399 YZZ= 0.0004 YYZ= -5.9676 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5331 YYYY= -857.6259 ZZZZ= -408.7447 XXXY= 0.0079 XXXZ= 12.8999 YYYX= -0.0029 YYYZ= 0.0008 ZZZX= 7.5781 ZZZY= -0.0013 XXYY= -375.4138 XXZZ= -245.9187 YYZZ= -186.0762 XXYZ= 0.0031 YYXZ= 0.9443 ZZXY= -0.0006 N-N= 8.242941953740D+02 E-N=-3.065709525708D+03 KE= 6.044421519801D+02 Exact polarizability: 102.628 -0.001 111.380 5.202 -0.001 74.906 Approx polarizability: 99.854 -0.001 122.585 7.897 -0.001 70.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -647.4368 -0.2335 -0.2135 0.0004 0.0006 0.0008 Low frequencies --- 0.1827 42.4179 131.4294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9135035 19.1327325 8.9224340 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 -- -647.4368 42.4179 131.4294 Red. masses -- 7.8758 4.4549 6.9186 Frc consts -- 1.9451 0.0047 0.0704 IR Inten -- 67.5273 0.5152 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 2 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 3 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 4 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 5 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 6 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 7 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 8 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 9 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 10 1 -0.02 -0.01 0.10 -0.18 0.34 -0.02 0.03 -0.01 0.07 11 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 12 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 13 1 -0.02 0.01 0.10 0.18 0.34 0.02 -0.03 -0.01 -0.07 14 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 15 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 16 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 17 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 18 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 19 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 20 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 21 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 22 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 23 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 4 5 6 A A A Frequencies -- 155.0560 192.6406 230.1230 Red. masses -- 8.9857 13.6493 5.5490 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3330 0.2315 0.8702 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 0.10 0.09 2 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 0.12 0.15 3 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 0.10 -0.09 4 1 0.07 0.00 0.08 0.05 0.00 0.04 0.16 0.12 -0.15 5 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 0.13 0.19 6 1 0.20 -0.01 -0.04 0.08 0.00 0.00 -0.25 0.14 0.22 7 6 0.18 0.00 -0.02 0.08 0.00 0.01 0.23 0.13 -0.19 8 1 0.20 0.01 -0.04 0.08 0.00 0.00 0.25 0.14 -0.22 9 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 0.05 0.09 10 1 0.22 0.02 -0.04 0.12 -0.02 0.01 -0.09 0.13 0.04 11 1 0.24 -0.01 -0.02 0.12 0.00 0.00 -0.05 -0.10 0.20 12 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 0.05 -0.09 13 1 0.22 -0.02 -0.04 0.12 0.02 0.01 0.09 0.13 -0.04 14 1 0.24 0.01 -0.02 0.12 0.00 0.00 0.05 -0.10 -0.20 15 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 -0.12 -0.06 16 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 -0.12 0.06 17 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 -0.05 0.00 18 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 0.04 -0.07 0.06 19 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 -0.04 -0.07 -0.06 20 8 -0.33 -0.02 0.19 0.15 0.04 -0.23 0.10 -0.05 0.06 21 8 -0.33 0.02 0.19 0.15 -0.04 -0.23 -0.10 -0.05 -0.06 22 1 0.05 -0.02 -0.17 0.09 0.00 -0.13 0.08 -0.15 0.02 23 1 0.05 0.02 -0.17 0.09 0.00 -0.13 -0.08 -0.15 -0.02 7 8 9 A A A Frequencies -- 263.3183 265.2110 403.2879 Red. masses -- 1.9061 3.7392 3.4716 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0142 3.6773 5.7786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 2 1 -0.11 -0.04 0.09 0.39 0.00 -0.21 -0.21 -0.01 0.22 3 6 0.05 -0.04 -0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 4 1 0.11 -0.04 -0.08 0.39 0.00 -0.21 -0.21 0.01 0.22 5 6 -0.04 0.00 0.00 0.07 0.00 0.09 0.10 -0.02 -0.04 6 1 -0.10 0.01 -0.01 0.10 -0.01 0.11 0.16 -0.03 -0.08 7 6 0.04 0.00 -0.01 0.07 0.00 0.09 0.10 0.02 -0.04 8 1 0.10 0.01 0.01 0.10 0.01 0.11 0.16 0.03 -0.08 9 6 0.16 0.03 -0.05 -0.14 0.00 0.16 -0.15 0.01 0.05 10 1 0.30 -0.13 -0.30 -0.16 -0.01 0.27 -0.20 0.00 0.25 11 1 0.41 0.23 0.11 -0.24 0.02 0.05 -0.32 0.01 -0.13 12 6 -0.16 0.03 0.05 -0.14 0.00 0.16 -0.15 -0.01 0.05 13 1 -0.30 -0.13 0.29 -0.17 0.01 0.28 -0.20 0.00 0.25 14 1 -0.41 0.23 -0.11 -0.24 -0.02 0.05 -0.32 -0.01 -0.13 15 6 0.02 0.00 -0.02 -0.03 0.00 -0.02 0.09 0.01 -0.15 16 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.09 -0.01 -0.15 17 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 18 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 19 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 20 8 0.03 0.00 -0.05 -0.05 -0.02 -0.07 0.06 0.04 0.07 21 8 -0.03 0.00 0.05 -0.05 0.02 -0.07 0.06 -0.04 0.07 22 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 23 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 10 11 12 A A A Frequencies -- 436.1754 483.8090 588.0762 Red. masses -- 8.3151 6.0039 4.1026 Frc consts -- 0.9321 0.8280 0.8359 IR Inten -- 11.0858 0.3517 0.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.10 -0.02 -0.02 0.08 0.20 -0.14 0.00 2 1 0.20 0.01 -0.18 -0.05 0.03 0.13 0.47 -0.06 -0.14 3 6 0.07 0.01 -0.10 0.02 -0.02 -0.08 -0.20 -0.14 0.00 4 1 0.20 -0.01 -0.18 0.05 0.03 -0.13 -0.47 -0.06 0.14 5 6 -0.07 0.00 0.06 0.05 0.00 0.02 0.02 -0.03 0.15 6 1 -0.15 0.02 0.12 -0.03 0.01 -0.03 -0.03 -0.05 -0.07 7 6 -0.07 0.00 0.06 -0.05 0.00 -0.02 -0.02 -0.03 -0.15 8 1 -0.15 -0.02 0.12 0.03 0.01 0.03 0.03 -0.05 0.07 9 6 0.07 -0.01 0.02 0.03 0.11 0.04 0.03 0.15 0.16 10 1 0.11 0.00 -0.11 0.06 0.06 0.03 0.08 0.09 0.11 11 1 0.17 0.01 0.12 0.06 0.12 0.06 0.09 0.09 0.25 12 6 0.07 0.01 0.02 -0.03 0.11 -0.04 -0.03 0.15 -0.16 13 1 0.11 0.00 -0.11 -0.06 0.06 -0.03 -0.08 0.09 -0.11 14 1 0.17 -0.01 0.12 -0.06 0.12 -0.06 -0.09 0.09 -0.25 15 6 -0.18 0.03 -0.07 -0.24 0.04 0.27 0.02 -0.03 -0.02 16 6 -0.18 -0.03 -0.07 0.24 0.04 -0.27 -0.02 -0.03 0.02 17 8 -0.19 0.00 -0.22 0.00 -0.06 0.00 0.00 0.03 0.00 18 6 -0.07 0.01 -0.08 0.13 -0.07 -0.14 -0.02 0.02 0.01 19 6 -0.07 -0.01 -0.08 -0.13 -0.07 0.14 0.02 0.02 -0.01 20 8 0.22 0.20 0.24 0.03 -0.04 0.14 -0.02 0.02 -0.03 21 8 0.22 -0.20 0.24 -0.03 -0.04 -0.14 0.02 0.02 0.03 22 1 -0.23 0.01 -0.08 0.21 0.19 -0.38 0.04 -0.06 0.02 23 1 -0.23 -0.01 -0.07 -0.21 0.19 0.38 -0.04 -0.06 -0.02 13 14 15 A A A Frequencies -- 619.4077 635.2676 648.8586 Red. masses -- 3.0795 5.8161 4.5373 Frc consts -- 0.6961 1.3829 1.1255 IR Inten -- 0.5128 0.0776 11.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.18 0.15 0.03 0.18 -0.03 -0.06 0.12 2 1 -0.28 0.06 0.39 0.08 -0.20 0.06 -0.13 0.01 0.25 3 6 0.09 -0.04 -0.18 0.15 -0.03 0.18 0.03 -0.06 -0.12 4 1 0.28 0.06 -0.39 0.08 0.20 0.06 0.13 0.01 -0.25 5 6 0.12 -0.04 -0.02 0.03 0.30 -0.02 0.08 -0.04 0.00 6 1 0.02 -0.03 -0.05 0.10 0.28 -0.14 -0.02 -0.03 -0.03 7 6 -0.12 -0.04 0.02 0.03 -0.30 -0.02 -0.08 -0.04 0.00 8 1 -0.02 -0.03 0.05 0.10 -0.28 -0.14 0.02 -0.03 0.03 9 6 0.00 0.07 0.04 -0.07 0.06 -0.20 0.01 0.05 0.03 10 1 -0.07 0.10 0.22 -0.11 -0.02 0.05 -0.04 0.07 0.16 11 1 -0.18 0.04 -0.12 -0.16 -0.12 -0.22 -0.12 0.02 -0.08 12 6 0.00 0.07 -0.04 -0.07 -0.06 -0.20 -0.01 0.05 -0.03 13 1 0.07 0.10 -0.22 -0.11 0.02 0.05 0.04 0.07 -0.16 14 1 0.18 0.04 0.12 -0.16 0.12 -0.22 0.12 0.02 0.08 15 6 -0.05 -0.07 -0.05 -0.06 -0.02 0.05 0.20 0.12 0.01 16 6 0.05 -0.07 0.05 -0.06 0.02 0.05 -0.20 0.12 -0.01 17 8 0.00 0.06 0.00 0.03 0.00 -0.03 0.00 -0.10 0.00 18 6 0.01 0.05 0.06 -0.06 0.05 0.05 -0.15 -0.09 -0.05 19 6 -0.01 0.05 -0.06 -0.06 -0.05 0.05 0.15 -0.09 0.05 20 8 -0.06 -0.01 -0.07 0.01 0.07 -0.02 0.12 0.05 0.09 21 8 0.06 -0.01 0.07 0.01 -0.07 -0.01 -0.12 0.05 -0.09 22 1 0.11 -0.19 0.13 -0.12 0.00 0.10 -0.36 0.28 -0.08 23 1 -0.11 -0.19 -0.13 -0.12 0.00 0.10 0.36 0.28 0.08 16 17 18 A A A Frequencies -- 685.7655 791.5276 810.4022 Red. masses -- 10.5920 8.3406 3.4240 Frc consts -- 2.9348 3.0788 1.3249 IR Inten -- 1.7431 20.7628 3.5186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 2 1 0.03 0.06 -0.04 0.07 -0.01 0.01 -0.30 0.00 0.25 3 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 4 1 0.03 -0.06 -0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 5 6 0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 0.02 6 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 7 6 0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 8 1 0.13 0.13 -0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 9 6 0.02 -0.02 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 10 1 0.00 0.06 0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 11 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 12 6 0.02 0.02 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 13 1 0.00 -0.06 0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 14 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 15 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 16 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 17 8 0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 18 6 -0.03 0.36 0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 19 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 20 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 21 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 22 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 23 1 0.20 0.21 0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 19 20 21 A A A Frequencies -- 819.3749 847.7781 861.3072 Red. masses -- 1.4501 6.5406 3.5395 Frc consts -- 0.5736 2.7697 1.5471 IR Inten -- 131.1689 1.6517 12.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.05 0.04 -0.04 0.02 -0.07 0.01 -0.04 2 1 0.31 -0.04 -0.25 -0.05 -0.01 0.11 0.05 -0.11 -0.21 3 6 -0.04 -0.02 0.05 -0.04 -0.04 -0.02 -0.07 -0.01 -0.04 4 1 0.31 0.04 -0.25 0.05 -0.01 -0.11 0.05 0.11 -0.21 5 6 0.01 -0.04 0.01 0.02 0.04 -0.01 -0.03 0.14 -0.10 6 1 0.37 -0.12 -0.21 -0.16 0.07 0.04 0.07 0.11 -0.40 7 6 0.01 0.04 0.01 -0.02 0.04 0.01 -0.03 -0.14 -0.10 8 1 0.37 0.12 -0.21 0.16 0.07 -0.04 0.07 -0.11 -0.40 9 6 -0.02 0.00 -0.04 0.04 -0.01 0.00 0.05 0.21 0.17 10 1 0.02 -0.05 -0.10 0.00 -0.04 0.16 0.09 0.21 0.09 11 1 0.04 0.01 0.02 -0.04 -0.01 -0.08 0.06 0.17 0.20 12 6 -0.02 0.00 -0.04 -0.04 -0.01 0.00 0.05 -0.21 0.17 13 1 0.02 0.05 -0.10 0.00 -0.04 -0.16 0.09 -0.21 0.09 14 1 0.04 -0.01 0.02 0.04 -0.01 0.08 0.06 -0.17 0.20 15 6 -0.02 -0.02 0.03 0.14 0.02 -0.17 -0.02 0.01 0.00 16 6 -0.02 0.02 0.03 -0.14 0.02 0.17 -0.02 -0.01 0.00 17 8 -0.03 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 18 6 0.07 0.01 -0.06 0.33 0.03 -0.26 0.03 0.00 -0.02 19 6 0.07 -0.01 -0.06 -0.33 0.03 0.26 0.03 0.00 -0.02 20 8 -0.01 0.00 0.02 -0.07 -0.04 0.07 -0.01 0.00 0.01 21 8 -0.01 0.00 0.02 0.07 -0.04 -0.07 -0.01 0.00 0.01 22 1 -0.29 -0.01 0.16 -0.33 0.03 0.25 0.10 0.03 -0.09 23 1 -0.29 0.01 0.16 0.33 0.03 -0.25 0.10 -0.03 -0.09 22 23 24 A A A Frequencies -- 897.3021 926.2483 937.8667 Red. masses -- 1.1941 7.1367 1.7698 Frc consts -- 0.5665 3.6075 0.9172 IR Inten -- 4.4181 1.1650 0.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 0.05 0.02 2 1 -0.05 0.06 0.05 -0.19 0.03 0.13 0.16 0.06 -0.14 3 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 0.05 -0.02 4 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 -0.16 0.06 0.14 5 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.12 0.05 6 1 -0.04 -0.02 0.00 0.09 -0.01 -0.07 0.50 -0.21 -0.20 7 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.12 -0.05 8 1 -0.04 0.02 0.00 0.08 0.01 -0.07 -0.50 -0.21 0.20 9 6 0.07 0.02 0.00 -0.03 0.01 0.02 -0.04 0.04 -0.01 10 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 -0.01 0.09 -0.17 11 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 0.06 0.09 0.07 12 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 0.04 0.04 0.01 13 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 0.01 0.09 0.17 14 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 -0.06 0.09 -0.07 15 6 0.01 -0.02 0.02 0.27 -0.03 0.28 0.05 0.02 -0.01 16 6 0.01 0.02 0.02 0.27 0.03 0.28 -0.05 0.02 0.01 17 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 0.01 0.00 18 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 0.05 0.01 0.00 19 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.05 0.01 0.00 20 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 0.01 -0.01 0.00 22 1 -0.24 -0.02 0.16 0.15 0.14 0.27 0.09 0.09 -0.10 23 1 -0.24 0.02 0.16 0.15 -0.14 0.27 -0.09 0.09 0.10 25 26 27 A A A Frequencies -- 952.8187 973.8881 1009.9010 Red. masses -- 2.3856 1.2461 7.6773 Frc consts -- 1.2760 0.6963 4.6134 IR Inten -- 3.4038 21.5724 101.6798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 2 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 3 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 4 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 5 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 6 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 7 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 8 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 9 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 10 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 11 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 12 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 13 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 14 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 15 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 16 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 17 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 18 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 19 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 22 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 23 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 28 29 30 A A A Frequencies -- 1066.0919 1067.3570 1097.1563 Red. masses -- 2.6866 1.7611 2.2153 Frc consts -- 1.7991 1.1821 1.5712 IR Inten -- 7.2056 4.7092 22.3310 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.08 0.02 -0.04 0.04 -0.02 -0.05 0.15 2 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 0.46 -0.12 -0.26 3 6 0.08 0.12 0.08 -0.02 -0.04 -0.04 0.02 -0.05 -0.15 4 1 0.11 0.13 0.07 -0.07 -0.07 0.03 -0.46 -0.12 0.26 5 6 -0.01 -0.14 -0.01 0.00 0.07 -0.02 -0.01 0.11 0.02 6 1 -0.43 -0.10 -0.13 0.03 0.05 -0.13 0.18 0.06 -0.19 7 6 -0.01 0.14 -0.01 0.00 0.07 0.02 0.01 0.11 -0.02 8 1 -0.43 0.10 -0.13 -0.03 0.05 0.13 -0.18 0.06 0.19 9 6 -0.04 0.16 -0.05 0.04 -0.02 -0.03 -0.02 -0.04 -0.08 10 1 0.00 0.20 -0.22 -0.01 -0.05 0.17 -0.03 -0.05 -0.03 11 1 0.03 0.25 -0.02 -0.09 -0.07 -0.14 0.00 -0.07 -0.05 12 6 -0.04 -0.16 -0.05 -0.04 -0.03 0.03 0.02 -0.04 0.08 13 1 0.00 -0.20 -0.22 0.01 -0.05 -0.17 0.03 -0.05 0.03 14 1 0.03 -0.25 -0.02 0.09 -0.07 0.14 0.00 -0.07 0.05 15 6 0.02 0.01 -0.01 0.09 -0.03 0.03 -0.05 0.01 -0.01 16 6 0.02 -0.01 -0.01 -0.09 -0.03 -0.03 0.05 0.01 0.01 17 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.04 0.00 18 6 -0.01 0.00 0.02 0.06 0.05 0.07 -0.04 -0.03 -0.03 19 6 -0.01 0.00 0.02 -0.06 0.05 -0.07 0.04 -0.03 0.03 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.09 -0.09 0.10 0.41 0.18 -0.41 -0.14 -0.10 0.18 23 1 -0.09 0.09 0.10 -0.41 0.18 0.41 0.14 -0.10 -0.18 31 32 33 A A A Frequencies -- 1116.5054 1149.1015 1161.0315 Red. masses -- 1.4135 1.5521 2.1292 Frc consts -- 1.0382 1.2075 1.6910 IR Inten -- 2.4885 0.1744 27.5959 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.09 -0.04 0.00 -0.03 0.02 -0.03 2 1 -0.23 0.14 0.27 -0.30 0.03 0.34 0.02 -0.03 -0.11 3 6 0.05 -0.01 -0.04 -0.09 -0.04 0.00 0.03 0.02 0.03 4 1 -0.23 -0.14 0.27 0.30 0.03 -0.34 -0.02 -0.03 0.11 5 6 -0.04 -0.03 0.07 -0.01 0.06 0.00 -0.02 -0.02 0.02 6 1 0.39 -0.11 -0.15 0.28 0.00 -0.20 0.01 -0.02 0.04 7 6 -0.04 0.03 0.07 0.01 0.06 0.00 0.02 -0.02 -0.02 8 1 0.39 0.11 -0.15 -0.28 0.00 0.20 -0.01 -0.02 -0.04 9 6 -0.02 0.06 -0.03 -0.08 -0.02 -0.02 0.09 0.01 0.00 10 1 -0.03 0.15 -0.11 0.00 -0.07 -0.21 -0.02 0.09 0.23 11 1 0.01 -0.01 0.03 0.12 0.01 0.16 -0.13 -0.05 -0.18 12 6 -0.02 -0.06 -0.03 0.08 -0.02 0.02 -0.09 0.01 0.00 13 1 -0.03 -0.15 -0.11 0.00 -0.07 0.21 0.02 0.09 -0.23 14 1 0.01 0.01 0.03 -0.12 0.01 -0.16 0.13 -0.05 0.18 15 6 -0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.03 0.04 -0.10 16 6 -0.03 0.02 0.01 0.01 0.02 0.04 0.03 0.04 0.10 17 8 0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.07 0.00 18 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.08 -0.08 -0.10 19 6 0.00 0.01 -0.02 0.02 -0.02 0.03 0.08 -0.08 0.10 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 21 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.14 0.22 -0.21 0.23 0.00 -0.03 0.57 -0.07 -0.03 23 1 0.14 -0.22 -0.21 -0.23 0.00 0.03 -0.57 -0.07 0.03 34 35 36 A A A Frequencies -- 1166.1506 1182.1396 1189.0931 Red. masses -- 1.5245 1.5742 1.6791 Frc consts -- 1.2215 1.2962 1.3988 IR Inten -- 27.6649 15.3958 2.5786 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.03 0.02 0.05 -0.06 0.10 -0.01 2 1 0.01 -0.14 -0.03 0.20 -0.02 -0.14 0.19 0.33 -0.04 3 6 0.02 0.04 0.03 0.03 0.02 -0.05 -0.06 -0.10 -0.01 4 1 0.01 0.14 -0.03 -0.20 -0.02 0.14 0.19 -0.33 -0.04 5 6 -0.02 -0.01 -0.05 0.07 -0.01 -0.07 0.07 0.00 0.02 6 1 -0.16 -0.01 -0.14 -0.34 0.07 0.20 -0.13 0.07 0.38 7 6 -0.02 0.01 -0.05 -0.07 -0.01 0.07 0.07 0.00 0.02 8 1 -0.16 0.01 -0.14 0.34 0.07 -0.20 -0.14 -0.07 0.38 9 6 0.01 -0.05 0.03 -0.10 0.00 0.03 -0.01 0.09 -0.03 10 1 0.01 -0.10 0.08 0.04 -0.11 -0.24 0.01 0.04 -0.04 11 1 -0.02 -0.02 -0.02 0.16 0.09 0.23 -0.01 0.24 -0.09 12 6 0.01 0.05 0.03 0.10 0.00 -0.03 -0.01 -0.09 -0.03 13 1 0.01 0.10 0.08 -0.04 -0.11 0.24 0.01 -0.04 -0.04 14 1 -0.02 0.02 -0.02 -0.16 0.09 -0.23 -0.01 -0.24 -0.09 15 6 0.02 -0.08 0.03 0.03 0.00 -0.04 0.02 -0.03 0.01 16 6 0.02 0.08 0.03 -0.03 0.00 0.04 0.02 0.03 0.01 17 8 0.04 0.00 0.04 0.00 0.01 0.00 0.02 0.00 0.02 18 6 -0.04 -0.02 -0.04 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 19 6 -0.04 0.02 -0.04 0.00 -0.01 0.02 -0.02 0.01 -0.01 20 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 21 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.20 0.54 -0.24 0.28 0.04 -0.12 -0.14 0.24 -0.09 23 1 -0.20 -0.54 -0.24 -0.28 0.04 0.12 -0.14 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3479 1303.3123 1317.4839 Red. masses -- 1.2204 2.0951 1.5865 Frc consts -- 1.2046 2.0968 1.6225 IR Inten -- 1.1529 221.3022 114.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 0.02 0.00 2 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 0.15 0.34 0.13 3 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 -0.02 0.00 4 1 0.17 -0.35 0.14 0.17 -0.41 0.17 0.15 -0.34 0.13 5 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 -0.02 0.00 0.01 6 1 0.29 0.06 0.47 -0.19 -0.03 -0.31 -0.16 -0.03 -0.34 7 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 -0.02 0.00 0.01 8 1 -0.29 0.06 -0.47 -0.19 0.03 -0.31 -0.16 0.03 -0.34 9 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 10 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 0.05 -0.25 0.17 11 1 0.01 0.09 -0.02 -0.02 0.06 -0.05 -0.04 -0.04 -0.04 12 6 0.01 0.01 0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 13 1 0.01 0.03 0.03 0.04 0.19 0.14 0.05 0.25 0.17 14 1 -0.01 0.09 0.02 -0.02 -0.06 -0.05 -0.04 0.04 -0.04 15 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.02 0.03 0.03 16 6 0.00 0.00 0.00 -0.07 0.05 -0.02 0.02 -0.03 0.03 17 8 0.00 -0.01 0.00 -0.08 0.00 -0.07 0.05 0.00 0.05 18 6 0.01 0.00 0.00 0.12 0.06 0.10 -0.08 -0.05 -0.09 19 6 -0.01 0.00 0.00 0.12 -0.06 0.10 -0.08 0.05 -0.09 20 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.01 21 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.01 22 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 0.15 -0.21 0.11 23 1 0.01 0.02 0.02 0.04 -0.10 -0.11 0.15 0.21 0.11 40 41 42 A A A Frequencies -- 1380.0438 1407.6474 1419.9596 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1171 1.2907 IR Inten -- 4.9919 21.8766 1.5978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 2 1 -0.08 -0.17 -0.06 0.07 0.11 0.07 -0.02 -0.04 0.00 3 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 4 1 -0.08 0.17 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.00 5 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 6 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.01 7 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 8 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 9 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 10 1 0.07 -0.23 0.22 -0.09 0.43 -0.29 -0.09 0.48 -0.19 11 1 -0.13 0.42 -0.35 -0.04 0.29 -0.16 0.06 -0.42 0.20 12 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 13 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 14 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.16 -0.06 -0.42 -0.20 15 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 16 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 18 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 23 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 43 44 45 A A A Frequencies -- 1465.3518 1515.0369 1529.0277 Red. masses -- 1.5289 1.3793 1.4033 Frc consts -- 1.9342 1.8654 1.9331 IR Inten -- 4.8853 7.4929 1.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 2 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 3 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 4 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 5 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 6 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 7 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 8 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 9 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 10 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 11 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 12 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 13 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 14 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.02 15 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 23 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5360 1600.9268 1655.5322 Red. masses -- 2.3411 1.7032 3.6749 Frc consts -- 3.2948 2.5719 5.9343 IR Inten -- 31.2979 4.0389 7.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 0.02 -0.09 0.03 0.08 0.22 0.05 2 1 0.11 0.19 0.06 0.20 0.26 0.17 -0.19 -0.28 -0.12 3 6 -0.03 0.08 -0.02 0.02 0.09 0.03 0.08 -0.22 0.05 4 1 0.11 -0.19 0.06 0.20 -0.26 0.17 -0.19 0.28 -0.12 5 6 0.00 0.06 0.06 -0.08 0.00 -0.11 -0.05 -0.09 -0.05 6 1 0.02 0.03 -0.22 0.31 0.00 0.42 -0.07 -0.09 0.00 7 6 0.00 -0.06 0.06 -0.08 0.00 -0.11 -0.05 0.09 -0.05 8 1 0.02 -0.03 -0.22 0.31 0.00 0.42 -0.07 0.09 0.00 9 6 0.01 -0.07 0.00 0.01 0.04 0.01 0.01 0.05 0.02 10 1 -0.07 0.21 -0.10 0.06 -0.15 0.10 0.15 -0.22 -0.10 11 1 -0.02 0.31 -0.19 -0.01 -0.13 0.07 -0.17 -0.23 -0.05 12 6 0.01 0.07 0.00 0.01 -0.04 0.01 0.01 -0.05 0.02 13 1 -0.07 -0.21 -0.10 0.06 0.15 0.10 0.15 0.22 -0.10 14 1 -0.02 -0.31 -0.19 -0.01 0.13 0.07 -0.17 0.23 -0.05 15 6 0.05 0.19 0.00 0.01 0.05 0.00 0.01 0.21 0.02 16 6 0.05 -0.19 0.00 0.01 -0.05 0.00 0.01 -0.21 0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.02 19 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.02 20 8 -0.01 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 21 8 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 1 -0.30 0.16 -0.17 -0.05 0.02 -0.04 -0.13 0.10 -0.21 23 1 -0.30 -0.16 -0.17 -0.05 -0.02 -0.04 -0.13 -0.10 -0.21 49 50 51 A A A Frequencies -- 1669.4446 1702.8814 1725.2539 Red. masses -- 1.1683 1.1368 2.6365 Frc consts -- 1.9184 1.9423 4.6237 IR Inten -- 17.4936 6.2573 14.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 0.13 0.10 0.12 2 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 -0.10 -0.42 -0.05 3 6 0.03 -0.03 0.03 0.01 -0.03 0.01 -0.13 0.10 -0.12 4 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 0.10 -0.42 0.05 5 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.11 -0.07 -0.12 6 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 0.12 -0.09 0.20 7 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.11 -0.07 0.12 8 1 0.03 0.02 0.04 0.00 0.02 0.01 -0.12 -0.09 -0.20 9 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 0.01 0.00 0.00 10 1 -0.22 0.19 0.40 -0.21 0.16 0.44 -0.09 0.03 0.32 11 1 0.35 0.23 0.23 0.35 0.19 0.25 0.18 0.09 0.15 12 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 -0.01 0.00 0.00 13 1 0.22 0.19 -0.40 -0.21 -0.16 0.44 0.09 0.03 -0.32 14 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 -0.18 0.09 -0.15 15 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 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 -0.01 0.01 -0.03 -0.02 0.01 0.01 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.01 -0.01 52 53 54 A A A Frequencies -- 1980.6626 2064.4920 3206.8329 Red. masses -- 12.7057 12.3336 1.0742 Frc consts -- 29.3676 30.9719 6.5087 IR Inten -- 637.9308 229.8725 9.0420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 10 1 0.01 0.03 -0.04 0.01 -0.04 0.02 0.10 0.03 0.01 11 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 0.21 0.46 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 13 1 -0.01 0.03 0.04 0.01 0.04 0.02 -0.10 0.03 -0.01 14 1 0.02 -0.01 0.03 0.00 0.01 0.01 0.48 0.21 -0.46 15 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 16 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 19 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 20 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 21 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 22 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 23 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0431 3290.0652 3304.6890 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0225 IR Inten -- 20.7248 3.3015 7.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 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 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 9 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 10 1 -0.15 -0.05 -0.03 0.63 0.25 0.19 0.61 0.25 0.19 11 1 0.47 -0.20 -0.46 0.05 -0.03 -0.06 0.09 -0.05 -0.10 12 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 13 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.61 -0.25 0.19 14 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3910 3350.3950 3362.7601 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1664 4.0930 10.0590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 2 1 0.33 -0.31 0.44 0.23 -0.22 0.31 -0.17 0.16 -0.23 3 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 4 1 -0.33 -0.31 -0.44 0.23 0.22 0.31 0.17 0.16 0.23 5 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 6 1 0.04 0.32 -0.04 0.07 0.54 -0.06 0.08 0.61 -0.07 7 6 0.00 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 8 1 -0.04 0.32 0.04 0.07 -0.54 -0.06 -0.08 0.61 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.04 0.02 0.01 0.03 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.03 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 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 0.01 0.00 -0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3373.0015 3470.0077 3487.6167 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7394 7.8860 IR Inten -- 13.0645 0.1235 1.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.44 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.44 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 16 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 8 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 -0.22 -0.42 -0.52 0.22 0.42 0.52 23 1 0.00 0.00 0.00 0.22 -0.42 0.52 0.22 -0.42 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.125872003.200642628.47212 X 1.00000 0.00000 0.00152 Y 0.00000 1.00000 0.00000 Z -0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90093 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513159.9 (Joules/Mol) 122.64815 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.03 189.10 223.09 277.17 331.10 (Kelvin) 378.86 381.58 580.24 627.56 696.09 846.11 891.19 914.01 933.56 986.66 1138.83 1165.99 1178.90 1219.76 1239.23 1291.02 1332.66 1349.38 1370.89 1401.21 1453.02 1533.87 1535.69 1578.56 1606.40 1653.30 1670.46 1677.83 1700.83 1710.84 1862.28 1875.17 1895.56 1985.57 2025.29 2043.00 2108.31 2179.80 2199.93 2223.68 2303.37 2381.94 2401.96 2450.06 2482.25 2849.73 2970.34 4613.91 4644.43 4733.66 4754.70 4804.63 4820.47 4838.26 4852.99 4992.56 5017.90 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.833 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282017D-73 -73.549724 -169.354498 Total V=0 0.224846D+17 16.351886 37.651609 Vib (Bot) 0.300048D-87 -87.522809 -201.528715 Vib (Bot) 1 0.487680D+01 0.688135 1.584490 Vib (Bot) 2 0.155058D+01 0.190495 0.438630 Vib (Bot) 3 0.130578D+01 0.115869 0.266798 Vib (Bot) 4 0.103793D+01 0.016167 0.037226 Vib (Bot) 5 0.855837D+00 -0.067609 -0.155675 Vib (Bot) 6 0.736421D+00 -0.132874 -0.305953 Vib (Bot) 7 0.730475D+00 -0.136395 -0.314061 Vib (Bot) 8 0.440892D+00 -0.355668 -0.818955 Vib (Bot) 9 0.397538D+00 -0.400622 -0.922465 Vib (Bot) 10 0.344556D+00 -0.462740 -1.065498 Vib (Bot) 11 0.257021D+00 -0.590032 -1.358598 Vib (Bot) 12 0.236245D+00 -0.626637 -1.442885 Vib (V=0) 0.239222D+03 2.378801 5.477392 Vib (V=0) 1 0.540237D+01 0.732584 1.686837 Vib (V=0) 2 0.212920D+01 0.328217 0.755748 Vib (V=0) 3 0.189823D+01 0.278349 0.640923 Vib (V=0) 4 0.165208D+01 0.218032 0.502036 Vib (V=0) 5 0.149119D+01 0.173533 0.399574 Vib (V=0) 6 0.139012D+01 0.143053 0.329391 Vib (V=0) 7 0.138521D+01 0.141515 0.325850 Vib (V=0) 8 0.116662D+01 0.066930 0.154113 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110722D+01 0.044235 0.101854 Vib (V=0) 11 0.106219D+01 0.026203 0.060335 Vib (V=0) 12 0.105300D+01 0.022429 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100640D+07 6.002769 13.821886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001464 0.000000208 -0.000001280 2 1 0.000000007 0.000000024 -0.000000037 3 6 -0.000001587 0.000000186 -0.000001210 4 1 -0.000000007 0.000000037 -0.000000033 5 6 0.000000445 -0.000000320 0.000001287 6 1 0.000000014 0.000000023 0.000000049 7 6 0.000000001 -0.000000447 0.000001421 8 1 0.000000025 0.000000122 -0.000000049 9 6 -0.000000294 -0.000000117 -0.000000300 10 1 -0.000000642 -0.000000037 0.000000146 11 1 -0.000000103 -0.000000012 0.000000111 12 6 -0.000000193 -0.000000332 -0.000000124 13 1 0.000000655 -0.000000335 0.000000593 14 1 0.000000136 0.000000027 0.000000137 15 6 -0.000001762 0.000000270 -0.000000110 16 6 0.000001653 0.000000684 -0.000000663 17 8 0.000000233 0.000000271 -0.000001402 18 6 -0.000000545 0.000000182 0.000000463 19 6 0.000000369 0.000000176 0.000000490 20 8 0.000000057 -0.000000080 -0.000000240 21 8 -0.000000047 0.000000184 -0.000000230 22 1 -0.000000027 -0.000000343 0.000000459 23 1 0.000000151 -0.000000372 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001762 RMS 0.000000597 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C10H10O3|HT1010|31-Oct-2 013|0||# opt=(calcall,ts,noeigen) hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,2.0723088864,3.1248962196,1.7572763752|H,2.61371625 89,3.7698420236,2.422536794|C,0.6791036335,3.060705091,1.8473956619|H, 0.1709495039,3.6572830635,2.580555002|C,2.6909323301,2.6032736486,0.65 17411238|H,3.7345925707,2.7903262919,0.480819878|C,-0.0261306931,2.478 1152398,0.8274780948|H,-1.0958104991,2.5678056527,0.7932603771|C,2.119 9494613,1.3621720715,-0.0119292672|H,2.457901026,1.2704799997,-1.03250 50883|H,2.5391818712,0.5172292812,0.5238413612|C,0.5660091366,1.290622 0365,0.0885236448|H,0.1095618629,1.1624210251,-0.8807092712|H,0.298182 6148,0.4140006847,0.6686420428|C,1.8497664672,4.1582243747,-0.75735646 67|C,0.4809483264,4.0952372053,-0.668736494|O,1.0984988527,2.955039677 2,-2.5783695777|C,-0.0226629066,3.3767699178,-1.8624024769|C,2.2591723 515,3.4817229441,-2.0101106854|O,-1.1327160191,3.1342347989,-2.2199452 736|O,3.3314850268,3.3395429737,-2.5089182078|H,-0.1533788985,4.779136 937,-0.1583051042|H,2.4792737256,4.9002921219,-0.3287707627||Version=E M64W-G09RevD.01|State=1-A|HF=-605.6035913|RMSD=7.833e-009|RMSF=5.968e- 007|ZeroPoint=0.1954523|Thermal=0.2049123|Dipole=0.1304268,0.3985514,2 .2977738|DipoleDeriv=-0.1461569,0.3395561,-0.330152,0.3885271,-0.23575 62,0.2598785,0.0495819,-0.0043359,0.0991044,0.0458785,-0.0407768,-0.04 43225,-0.0958572,0.0731588,-0.1584865,-0.016309,-0.0907759,0.0567831,- 0.0443327,-0.3216137,0.3252974,-0.333962,-0.2997162,0.3371268,-0.02834 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File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:06:38 2013.