Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 18-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\endo ex2 dft TS tuesday.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3452 0.10836 0. C -1.34441 -0.68241 0.77027 C -1.3452 -2.02657 0.77008 C -2.34518 -2.81688 -0.00265 C -3.46175 -2.07143 -0.6358 C -3.46569 -0.63669 -0.63214 H -0.59447 -0.10018 1.30013 H -0.59576 -2.60933 1.30007 H -3.88781 -2.59677 -1.48397 H -3.88365 -0.11194 -1.48496 O -2.22182 -4.03384 -0.10521 O -2.2242 1.32528 -0.10085 C -4.69234 -1.35032 1.64061 H -5.38919 -1.34034 2.49357 H -3.67622 -1.35361 2.03539 C -5.0555 -2.50452 0.73378 H -4.89799 -3.54426 1.00182 C -6.15344 -2.0458 -0.04951 H -6.79601 -2.68019 -0.65093 C -5.04274 -0.2028 0.71851 H -4.88573 0.8383 0.98223 C -6.14813 -0.66163 -0.05678 H -6.78587 -0.02874 -0.66488 Add virtual bond connecting atoms C16 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C20 and C6 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4867 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2271 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3442 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.2275 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4348 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.1455 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.1212 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1015 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5121 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5132 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0852 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4246 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3842 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.426 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.391 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1701 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.4377 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0215 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 115.5312 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.4099 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0523 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 122.3783 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.5281 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.3557 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1037 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.5382 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2105 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 112.6885 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 100.6677 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 119.0232 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 101.4312 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 96.2917 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0111 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 112.4671 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 100.7832 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.859 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 102.0172 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 96.6123 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 108.016 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 108.6262 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 108.5728 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 116.0246 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 116.0274 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.0785 calculate D2E/DX2 analytically ! ! A31 A(5,16,13) 92.8853 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.078 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 99.0047 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.2531 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 105.6084 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 123.7918 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 124.9589 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7792 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.7382 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 93.4818 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 104.0846 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 99.4574 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.0813 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 105.4738 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 123.563 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7761 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.7338 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 124.9391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.9292 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -174.2455 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -171.6849 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 6.1404 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -8.0175 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -155.3728 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) 102.762 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) 171.5871 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) 24.2319 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,20) -77.6333 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.1283 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 177.6841 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -177.5471 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0087 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -7.9401 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 171.5041 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 174.3473 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) -6.2085 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 7.5309 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) 155.9531 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,16) -102.532 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,6) -171.8988 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,9) -23.4766 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,16) 78.0383 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.3626 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 145.6701 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,20) -109.7495 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,1) -146.0976 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,10) -0.7901 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,20) 103.7903 calculate D2E/DX2 analytically ! ! D31 D(16,5,6,1) 110.0126 calculate D2E/DX2 analytically ! ! D32 D(16,5,6,10) -104.6798 calculate D2E/DX2 analytically ! ! D33 D(16,5,6,20) -0.0995 calculate D2E/DX2 analytically ! ! D34 D(4,5,16,13) 86.3521 calculate D2E/DX2 analytically ! ! D35 D(4,5,16,17) -39.0052 calculate D2E/DX2 analytically ! ! D36 D(4,5,16,18) -167.3428 calculate D2E/DX2 analytically ! ! D37 D(6,5,16,13) -37.7368 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -163.0941 calculate D2E/DX2 analytically ! ! D39 D(6,5,16,18) 68.5682 calculate D2E/DX2 analytically ! ! D40 D(9,5,16,13) -159.0875 calculate D2E/DX2 analytically ! ! D41 D(9,5,16,17) 75.5551 calculate D2E/DX2 analytically ! ! D42 D(9,5,16,18) -52.7825 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) -86.2021 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) 39.1819 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) 167.4715 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) 37.9304 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) 163.3144 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) -68.396 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) 159.3601 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) -75.256 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) 53.0337 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,5) -179.318 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -70.3956 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 80.4988 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,5) -57.463 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 51.4595 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -157.6461 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,5) 67.4637 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 176.3861 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -32.7194 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) 178.7263 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 69.4206 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -80.4578 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) 56.9111 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -52.3946 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 157.727 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) -68.0136 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -177.3192 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 32.8023 calculate D2E/DX2 analytically ! ! D70 D(5,16,18,19) 98.1281 calculate D2E/DX2 analytically ! ! D71 D(5,16,18,22) -73.9556 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -166.2948 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 21.6216 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -15.5999 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 172.3165 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.2065 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 172.0069 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -171.7999 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0006 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) 74.3949 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) -97.4864 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -21.9203 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 166.1984 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -171.6144 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 16.5044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345201 0.108359 0.000000 2 6 0 -1.344413 -0.682414 0.770269 3 6 0 -1.345203 -2.026569 0.770077 4 6 0 -2.345182 -2.816881 -0.002651 5 6 0 -3.461750 -2.071428 -0.635798 6 6 0 -3.465685 -0.636687 -0.632136 7 1 0 -0.594472 -0.100183 1.300132 8 1 0 -0.595762 -2.609328 1.300074 9 1 0 -3.887810 -2.596767 -1.483971 10 1 0 -3.883645 -0.111943 -1.484957 11 8 0 -2.221819 -4.033839 -0.105208 12 8 0 -2.224198 1.325280 -0.100849 13 6 0 -4.692344 -1.350323 1.640606 14 1 0 -5.389185 -1.340336 2.493569 15 1 0 -3.676224 -1.353606 2.035394 16 6 0 -5.055503 -2.504525 0.733779 17 1 0 -4.897987 -3.544256 1.001818 18 6 0 -6.153442 -2.045805 -0.049514 19 1 0 -6.796013 -2.680189 -0.650934 20 6 0 -5.042741 -0.202805 0.718512 21 1 0 -4.885733 0.838296 0.982230 22 6 0 -6.148125 -0.661627 -0.056781 23 1 0 -6.785871 -0.028740 -0.664883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490038 0.000000 3 C 2.480107 1.344155 0.000000 4 C 2.925241 2.480906 1.490523 0.000000 5 C 2.530295 2.896463 2.541312 1.484352 0.000000 6 C 1.486665 2.543349 2.897312 2.530815 1.434751 7 H 2.190636 1.087271 2.134366 3.484634 3.981823 8 H 3.483755 2.134050 1.087275 2.191037 3.500118 9 H 3.449568 3.900668 3.445389 2.149991 1.084853 10 H 2.149521 3.443716 3.898033 3.446852 2.176844 11 O 4.145370 3.573283 2.358752 1.227487 2.381179 12 O 1.227073 2.358750 3.572959 4.145091 3.654495 13 C 3.213786 3.523100 3.523987 3.218735 2.686330 14 H 4.193142 4.445538 4.449172 4.204433 3.747324 15 H 2.837568 2.736491 2.736342 2.840154 2.774263 16 C 3.835535 4.134442 3.741134 2.825904 2.145545 17 H 4.567489 4.568549 3.870317 2.838106 2.629408 18 C 4.375566 5.065337 4.877629 3.885820 2.754921 19 H 5.292395 5.977530 5.670787 4.499872 3.389414 20 C 2.808880 3.729656 4.123174 3.824957 2.797399 21 H 2.819909 3.859849 4.559365 4.559025 3.621082 22 C 3.880507 4.874433 5.061109 4.371547 3.088594 23 H 4.492262 5.665370 5.970871 5.285073 3.901692 6 7 8 9 10 6 C 0.000000 7 H 3.502194 0.000000 8 H 3.982613 2.509145 0.000000 9 H 2.178469 4.982995 4.311455 0.000000 10 H 1.085058 4.309932 4.980312 2.484828 0.000000 11 O 3.655885 4.482955 2.578393 2.596476 4.477348 12 O 2.381779 2.578895 4.482804 4.479183 2.595213 13 C 2.679426 4.297828 4.299191 3.458884 3.457849 14 H 3.736978 5.094266 5.100164 4.433235 4.427671 15 H 2.770201 3.407180 3.406872 3.738469 3.738666 16 C 2.807501 5.099256 4.496773 2.508073 3.467058 17 H 3.629773 5.520043 4.412730 2.845583 4.358178 18 C 3.090162 6.042279 5.746891 2.737575 3.309426 19 H 3.907344 6.994441 6.500351 3.026310 3.971570 20 C 2.121228 4.487305 5.089714 3.451934 2.491392 21 H 2.607353 4.404171 5.512802 4.344842 2.827392 22 C 2.743563 5.744519 6.038487 3.300100 2.733077 23 H 3.375545 6.496138 6.988415 3.957831 3.017012 11 12 13 14 15 11 O 0.000000 12 O 5.359121 0.000000 13 C 4.043837 4.035252 0.000000 14 H 4.903143 4.884020 1.101469 0.000000 15 H 3.725737 3.721336 1.090123 1.773228 0.000000 16 C 3.327531 4.835318 1.512085 2.136244 2.218384 17 H 2.937188 5.663692 2.294271 2.706263 2.712919 18 C 4.406023 5.177433 2.339874 2.747553 3.310980 19 H 4.801399 6.103103 3.383064 3.696251 4.325421 20 C 4.828347 3.309166 1.513219 2.136546 2.219435 21 H 5.658326 2.914444 2.293668 2.698897 2.715971 22 C 5.175909 4.398516 2.339813 2.746074 3.311544 23 H 6.097920 4.791698 3.383004 3.694162 4.326277 16 17 18 19 20 16 C 0.000000 17 H 1.085217 0.000000 18 C 1.424585 2.219644 0.000000 19 H 2.231068 2.660959 1.084918 0.000000 20 C 2.301806 3.356562 2.284769 3.329681 0.000000 21 H 3.356338 4.382613 3.315060 4.323902 1.085399 22 C 2.283655 3.315573 1.384207 2.201674 1.425998 23 H 3.328654 4.324448 2.201635 2.651505 2.232170 21 22 23 21 H 0.000000 22 C 2.218771 0.000000 23 H 2.659936 1.084921 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191303 -1.462052 -0.246937 2 6 0 -2.192091 -0.671279 0.523332 3 6 0 -2.191301 0.672876 0.523140 4 6 0 -1.191322 1.463188 -0.249588 5 6 0 -0.074754 0.717735 -0.882735 6 6 0 -0.070819 -0.717006 -0.879073 7 1 0 -2.942032 -1.253510 1.053195 8 1 0 -2.940742 1.255635 1.053137 9 1 0 0.351306 1.243074 -1.730908 10 1 0 0.347141 -1.241750 -1.731894 11 8 0 -1.314685 2.680146 -0.352145 12 8 0 -1.312306 -2.678973 -0.347786 13 6 0 1.155840 -0.003370 1.393669 14 1 0 1.852681 -0.013357 2.246632 15 1 0 0.139720 -0.000087 1.788457 16 6 0 1.518999 1.150832 0.486842 17 1 0 1.361483 2.190563 0.754881 18 6 0 2.616938 0.692112 -0.296451 19 1 0 3.259509 1.326496 -0.897871 20 6 0 1.506237 -1.150888 0.471575 21 1 0 1.349229 -2.191989 0.735293 22 6 0 2.611621 -0.692066 -0.303718 23 1 0 3.249367 -1.324953 -0.911820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1285835 0.8920324 0.5926329 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.8535222984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.528166044 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.25D-01 1.10D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.96D-03 1.21D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.37D-05 7.09D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D-08 2.81D-05. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 6.75D-11 7.95D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.54D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 403 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13745 -19.13649 -10.27878 -10.27806 -10.22662 Alpha occ. eigenvalues -- -10.22652 -10.21767 -10.21685 -10.21057 -10.20970 Alpha occ. eigenvalues -- -10.20842 -10.20629 -10.20569 -1.03541 -1.03315 Alpha occ. eigenvalues -- -0.88779 -0.83444 -0.76748 -0.72814 -0.72418 Alpha occ. eigenvalues -- -0.68710 -0.62403 -0.58826 -0.57329 -0.54692 Alpha occ. eigenvalues -- -0.53508 -0.49157 -0.48717 -0.47414 -0.46963 Alpha occ. eigenvalues -- -0.43966 -0.41933 -0.40642 -0.40599 -0.40009 Alpha occ. eigenvalues -- -0.39342 -0.38843 -0.38812 -0.38081 -0.36976 Alpha occ. eigenvalues -- -0.33632 -0.28771 -0.26276 -0.25545 -0.24831 Alpha occ. eigenvalues -- -0.24413 Alpha virt. eigenvalues -- -0.09688 -0.03397 -0.01378 0.03950 0.06948 Alpha virt. eigenvalues -- 0.09552 0.10427 0.12677 0.13280 0.13595 Alpha virt. eigenvalues -- 0.15243 0.15584 0.15943 0.16945 0.17134 Alpha virt. eigenvalues -- 0.18567 0.19272 0.21266 0.21766 0.24896 Alpha virt. eigenvalues -- 0.27286 0.29393 0.30005 0.32265 0.33537 Alpha virt. eigenvalues -- 0.36145 0.39163 0.45369 0.46793 0.47724 Alpha virt. eigenvalues -- 0.49323 0.51888 0.52437 0.53213 0.53615 Alpha virt. eigenvalues -- 0.55410 0.56901 0.57736 0.58505 0.59239 Alpha virt. eigenvalues -- 0.61190 0.62245 0.63963 0.65241 0.65499 Alpha virt. eigenvalues -- 0.67514 0.67720 0.68546 0.71866 0.74128 Alpha virt. eigenvalues -- 0.74757 0.78245 0.79680 0.80420 0.81772 Alpha virt. eigenvalues -- 0.82288 0.82667 0.82951 0.83598 0.84825 Alpha virt. eigenvalues -- 0.86098 0.88409 0.88650 0.89293 0.90896 Alpha virt. eigenvalues -- 0.91550 0.93752 0.94799 0.99184 1.00914 Alpha virt. eigenvalues -- 1.02281 1.03873 1.04706 1.05815 1.05998 Alpha virt. eigenvalues -- 1.09547 1.11554 1.15101 1.16749 1.21399 Alpha virt. eigenvalues -- 1.21518 1.22996 1.23173 1.27084 1.32226 Alpha virt. eigenvalues -- 1.33497 1.39918 1.40097 1.41053 1.44540 Alpha virt. eigenvalues -- 1.45645 1.46147 1.47908 1.51893 1.53433 Alpha virt. eigenvalues -- 1.60138 1.63411 1.64970 1.67640 1.70324 Alpha virt. eigenvalues -- 1.76691 1.77058 1.79950 1.82675 1.83302 Alpha virt. eigenvalues -- 1.84674 1.87908 1.88756 1.89537 1.89859 Alpha virt. eigenvalues -- 1.91409 1.93541 1.94361 1.98171 1.98684 Alpha virt. eigenvalues -- 2.03736 2.04442 2.05878 2.06830 2.08814 Alpha virt. eigenvalues -- 2.09233 2.13253 2.13910 2.17310 2.18043 Alpha virt. eigenvalues -- 2.23263 2.25369 2.26712 2.29082 2.31464 Alpha virt. eigenvalues -- 2.32329 2.37285 2.38266 2.41222 2.43529 Alpha virt. eigenvalues -- 2.44979 2.52905 2.56273 2.58451 2.59412 Alpha virt. eigenvalues -- 2.61250 2.61946 2.64072 2.64680 2.66420 Alpha virt. eigenvalues -- 2.66980 2.71276 2.75008 2.84005 2.91441 Alpha virt. eigenvalues -- 2.94139 2.96344 2.97491 3.01670 3.18119 Alpha virt. eigenvalues -- 3.23292 4.03178 4.03235 4.09641 4.17495 Alpha virt. eigenvalues -- 4.22475 4.31749 4.35679 4.35961 4.46709 Alpha virt. eigenvalues -- 4.52705 4.63882 4.65541 4.90958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.410159 0.374898 -0.017422 -0.016461 -0.007711 0.343173 2 C 0.374898 5.245941 0.418423 -0.017501 -0.000493 -0.109279 3 C -0.017422 0.418423 5.247573 0.373722 -0.109631 -0.000497 4 C -0.016461 -0.017501 0.373722 4.407133 0.346276 -0.007513 5 C -0.007711 -0.000493 -0.109631 0.346276 5.441001 0.275997 6 C 0.343173 -0.109279 -0.000497 -0.007513 0.275997 5.443165 7 H -0.031776 0.342055 -0.034677 0.003408 -0.000729 0.006844 8 H 0.003424 -0.034781 0.341927 -0.031643 0.006869 -0.000730 9 H 0.002311 -0.000523 0.006255 -0.030226 0.350425 -0.030171 10 H -0.030317 0.006211 -0.000525 0.002277 -0.029954 0.350820 11 O -0.000072 0.005945 -0.066227 0.511797 -0.074500 0.004962 12 O 0.511303 -0.065979 0.005899 -0.000062 0.004951 -0.074513 13 C -0.005427 -0.002812 -0.002901 -0.005241 -0.019661 -0.020417 14 H 0.000048 0.000002 0.000004 0.000050 0.003864 0.003930 15 H 0.000039 0.007604 0.007549 0.000076 -0.004633 -0.004515 16 C 0.000242 -0.000629 -0.000232 -0.004192 0.139177 -0.033181 17 H 0.000029 -0.000076 0.000262 0.000670 -0.021591 0.001660 18 C 0.000502 -0.000027 0.000014 0.000615 -0.010658 -0.026296 19 H 0.000006 0.000000 0.000002 -0.000057 -0.000097 -0.000191 20 C -0.004891 -0.000273 -0.000644 0.000217 -0.034235 0.142197 21 H 0.000648 0.000283 -0.000081 0.000030 0.001791 -0.022578 22 C 0.000698 0.000011 -0.000026 0.000501 -0.026969 -0.012480 23 H -0.000058 0.000002 0.000000 0.000006 -0.000202 -0.000144 7 8 9 10 11 12 1 C -0.031776 0.003424 0.002311 -0.030317 -0.000072 0.511303 2 C 0.342055 -0.034781 -0.000523 0.006211 0.005945 -0.065979 3 C -0.034677 0.341927 0.006255 -0.000525 -0.066227 0.005899 4 C 0.003408 -0.031643 -0.030226 0.002277 0.511797 -0.000062 5 C -0.000729 0.006869 0.350425 -0.029954 -0.074500 0.004951 6 C 0.006844 -0.000730 -0.030171 0.350820 0.004962 -0.074513 7 H 0.557647 -0.006771 0.000016 -0.000156 -0.000068 0.001982 8 H -0.006771 0.557588 -0.000156 0.000016 0.001998 -0.000068 9 H 0.000016 -0.000156 0.552735 -0.006325 0.001850 -0.000051 10 H -0.000156 0.000016 -0.006325 0.552648 -0.000051 0.001895 11 O -0.000068 0.001998 0.001850 -0.000051 8.103686 0.000000 12 O 0.001982 -0.000068 -0.000051 0.001895 0.000000 8.102411 13 C 0.000003 0.000006 0.001635 0.001777 -0.000114 -0.000109 14 H -0.000002 -0.000002 -0.000041 -0.000042 -0.000011 -0.000012 15 H 0.000029 0.000022 0.000166 0.000171 -0.000098 -0.000101 16 C 0.000005 -0.000021 -0.011875 0.001179 -0.004461 0.000006 17 H 0.000000 -0.000009 0.000478 -0.000068 0.005061 0.000000 18 C 0.000001 0.000000 -0.003376 -0.000164 0.000101 -0.000004 19 H 0.000000 0.000000 0.000999 -0.000022 0.000001 0.000000 20 C -0.000021 0.000005 0.001166 -0.012802 0.000007 -0.004552 21 H -0.000010 0.000001 -0.000072 0.000496 0.000000 0.005351 22 C 0.000000 0.000001 -0.000119 -0.003793 -0.000003 0.000111 23 H 0.000000 0.000000 -0.000023 0.001035 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005427 0.000048 0.000039 0.000242 0.000029 0.000502 2 C -0.002812 0.000002 0.007604 -0.000629 -0.000076 -0.000027 3 C -0.002901 0.000004 0.007549 -0.000232 0.000262 0.000014 4 C -0.005241 0.000050 0.000076 -0.004192 0.000670 0.000615 5 C -0.019661 0.003864 -0.004633 0.139177 -0.021591 -0.010658 6 C -0.020417 0.003930 -0.004515 -0.033181 0.001660 -0.026296 7 H 0.000003 -0.000002 0.000029 0.000005 0.000000 0.000001 8 H 0.000006 -0.000002 0.000022 -0.000021 -0.000009 0.000000 9 H 0.001635 -0.000041 0.000166 -0.011875 0.000478 -0.003376 10 H 0.001777 -0.000042 0.000171 0.001179 -0.000068 -0.000164 11 O -0.000114 -0.000011 -0.000098 -0.004461 0.005061 0.000101 12 O -0.000109 -0.000012 -0.000101 0.000006 0.000000 -0.000004 13 C 5.113152 0.352804 0.362967 0.364062 -0.038616 -0.068438 14 H 0.352804 0.557571 -0.029179 -0.031540 -0.000749 -0.001176 15 H 0.362967 -0.029179 0.557366 -0.033639 -0.001121 0.005346 16 C 0.364062 -0.031540 -0.033639 5.071990 0.363590 0.488374 17 H -0.038616 -0.000749 -0.001121 0.363590 0.553481 -0.037812 18 C -0.068438 -0.001176 0.005346 0.488374 -0.037812 4.901349 19 H 0.006102 -0.000150 -0.000114 -0.049015 -0.003291 0.370126 20 C 0.362886 -0.031304 -0.033701 -0.071377 0.005378 -0.052854 21 H -0.038352 -0.000789 -0.001089 0.005378 -0.000137 0.006793 22 C -0.068502 -0.001128 0.005354 -0.052977 0.006828 0.563506 23 H 0.006081 -0.000153 -0.000114 0.006282 -0.000103 -0.047181 19 20 21 22 23 1 C 0.000006 -0.004891 0.000648 0.000698 -0.000058 2 C 0.000000 -0.000273 0.000283 0.000011 0.000002 3 C 0.000002 -0.000644 -0.000081 -0.000026 0.000000 4 C -0.000057 0.000217 0.000030 0.000501 0.000006 5 C -0.000097 -0.034235 0.001791 -0.026969 -0.000202 6 C -0.000191 0.142197 -0.022578 -0.012480 -0.000144 7 H 0.000000 -0.000021 -0.000010 0.000000 0.000000 8 H 0.000000 0.000005 0.000001 0.000001 0.000000 9 H 0.000999 0.001166 -0.000072 -0.000119 -0.000023 10 H -0.000022 -0.012802 0.000496 -0.003793 0.001035 11 O 0.000001 0.000007 0.000000 -0.000003 0.000000 12 O 0.000000 -0.004552 0.005351 0.000111 0.000001 13 C 0.006102 0.362886 -0.038352 -0.068502 0.006081 14 H -0.000150 -0.031304 -0.000789 -0.001128 -0.000153 15 H -0.000114 -0.033701 -0.001089 0.005354 -0.000114 16 C -0.049015 -0.071377 0.005378 -0.052977 0.006282 17 H -0.003291 0.005378 -0.000137 0.006828 -0.000103 18 C 0.370126 -0.052854 0.006793 0.563506 -0.047181 19 H 0.575169 0.006265 -0.000103 -0.047320 -0.003481 20 C 0.006265 5.076370 0.363232 0.486856 -0.048917 21 H -0.000103 0.363232 0.553886 -0.037664 -0.003271 22 C -0.047320 0.486856 -0.037664 4.905954 0.370095 23 H -0.003481 -0.048917 -0.003271 0.370095 0.574974 Mulliken charges: 1 1 C 0.466653 2 C -0.169003 3 C -0.168769 4 C 0.466118 5 C -0.229289 6 C -0.230244 7 H 0.162219 8 H 0.162323 9 H 0.164921 10 H 0.165693 11 O -0.489803 12 O -0.488459 13 C -0.300885 14 H 0.178004 15 H 0.161616 16 C -0.147148 17 H 0.166136 18 C -0.088740 19 H 0.145172 20 C -0.149009 21 H 0.166255 22 C -0.088933 23 H 0.145171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.466653 2 C -0.006784 3 C -0.006446 4 C 0.466118 5 C -0.064367 6 C -0.064550 11 O -0.489803 12 O -0.488459 13 C 0.038736 16 C 0.018988 18 C 0.056432 20 C 0.017246 22 C 0.056239 APT charges: 1 1 C -0.435272 2 C -0.519311 3 C -0.519551 4 C -0.436783 5 C -0.528709 6 C -0.527877 7 H 0.660036 8 H 0.659937 9 H 0.495209 10 H 0.496035 11 O 0.257132 12 O 0.257183 13 C -0.841012 14 H 0.584238 15 H 0.257667 16 C -0.626713 17 H 0.478485 18 C -0.434441 19 H 0.657422 20 C -0.628612 21 H 0.477374 22 C -0.438566 23 H 0.656129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.435272 2 C 0.140725 3 C 0.140386 4 C -0.436783 5 C -0.033500 6 C -0.031842 11 O 0.257132 12 O 0.257183 13 C 0.000893 16 C -0.148228 18 C 0.222981 20 C -0.151238 22 C 0.217562 Electronic spatial extent (au): = 1988.2768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4844 Y= -0.0235 Z= 1.1571 Tot= 2.7408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9873 YY= -90.7985 ZZ= -70.5404 XY= 0.0568 XZ= -4.4801 YZ= 0.0599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7881 YY= -14.0231 ZZ= 6.2350 XY= 0.0568 XZ= -4.4801 YZ= 0.0599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5332 YYY= -0.1387 ZZZ= -2.5485 XYY= 31.2588 XXY= 0.0419 XXZ= 0.5468 XZZ= -0.7743 YZZ= -0.0449 YYZ= 9.0466 XYZ= -0.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.1491 YYYY= -1093.0662 ZZZZ= -299.5424 XXXY= 0.4150 XXXZ= -53.5377 YYYX= 0.4771 YYYZ= 0.3686 ZZZX= 3.0421 ZZZY= 0.0105 XXYY= -392.9792 XXZZ= -261.4936 YYZZ= -198.4541 XXYZ= 0.1149 YYXZ= -17.2859 ZZXY= -0.0373 N-N= 7.688535222984D+02 E-N=-2.876354785211D+03 KE= 5.701469090571D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 233.387 -1.331 294.497 2.731 0.076 133.054 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019230 -0.000021498 0.000009589 2 6 -0.000019681 0.000020186 -0.000006956 3 6 0.000024880 0.000010666 -0.000014097 4 6 -0.000013256 -0.000015598 -0.000015708 5 6 -0.007238899 -0.002010705 0.006250198 6 6 -0.007136498 0.001980283 0.006081933 7 1 -0.000004212 -0.000010209 0.000015184 8 1 0.000001118 -0.000004822 -0.000004797 9 1 -0.000002321 0.000009158 -0.000001595 10 1 0.000007315 0.000004328 0.000004878 11 8 0.000001890 0.000003501 0.000008636 12 8 -0.000004705 0.000016402 -0.000012054 13 6 -0.000031425 0.000002025 -0.000020511 14 1 0.000003130 0.000004104 0.000004739 15 1 0.000005637 -0.000005855 0.000010812 16 6 0.007266471 0.001965335 -0.006222287 17 1 -0.000006329 0.000002259 0.000002299 18 6 0.000004788 0.000011259 -0.000006919 19 1 -0.000000530 -0.000000988 0.000003677 20 6 0.007133504 -0.001953220 -0.006092686 21 1 -0.000001941 0.000000685 -0.000001170 22 6 -0.000007555 -0.000009665 -0.000000966 23 1 -0.000000611 0.000002370 0.000007799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266471 RMS 0.002329897 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009624585 RMS 0.001081748 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 --- -0.03139 0.00137 0.00408 0.00520 0.00842 Eigenvalues --- 0.01256 0.01283 0.01471 0.01592 0.01805 Eigenvalues --- 0.02004 0.02150 0.02356 0.02804 0.02879 Eigenvalues --- 0.03037 0.03430 0.03611 0.03716 0.04085 Eigenvalues --- 0.04232 0.04799 0.05010 0.05069 0.05318 Eigenvalues --- 0.06624 0.07063 0.07380 0.08360 0.09175 Eigenvalues --- 0.10232 0.10455 0.10935 0.11868 0.14431 Eigenvalues --- 0.15527 0.15842 0.17804 0.20518 0.21616 Eigenvalues --- 0.22786 0.24797 0.25465 0.28507 0.29492 Eigenvalues --- 0.30333 0.30767 0.31457 0.32766 0.35333 Eigenvalues --- 0.36086 0.36196 0.36254 0.36354 0.36444 Eigenvalues --- 0.36584 0.36637 0.36875 0.37180 0.44401 Eigenvalues --- 0.55581 0.81195 0.81412 Eigenvectors required to have negative eigenvalues: R14 R12 D60 D69 D26 1 -0.58643 -0.58330 -0.13615 0.13577 -0.13508 D28 R10 D9 D23 R24 1 0.13356 0.12598 0.10814 -0.10603 0.09888 RFO step: Lambda0=3.653652422D-03 Lambda=-9.51911044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621020 RMS(Int)= 0.00053650 Iteration 2 RMS(Cart)= 0.00047576 RMS(Int)= 0.00034506 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00034506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81576 0.00000 0.00000 0.00188 0.00175 2.81751 R2 2.80939 -0.00001 0.00000 -0.00906 -0.00887 2.80053 R3 2.31883 0.00002 0.00000 0.00163 0.00163 2.32046 R4 2.54009 0.00003 0.00000 -0.00041 -0.00073 2.53936 R5 2.05465 0.00000 0.00000 -0.00013 -0.00013 2.05452 R6 2.81668 0.00002 0.00000 0.00070 0.00050 2.81718 R7 2.05465 0.00000 0.00000 -0.00014 -0.00014 2.05452 R8 2.80502 -0.00001 0.00000 -0.00331 -0.00318 2.80184 R9 2.31961 0.00000 0.00000 0.00065 0.00065 2.32026 R10 2.71129 0.00049 0.00000 -0.03897 -0.03879 2.67249 R11 2.05007 0.00000 0.00000 -0.00170 -0.00170 2.04838 R12 4.05449 -0.00962 0.00000 0.11122 0.11129 4.16578 R13 2.05046 0.00000 0.00000 -0.00226 -0.00226 2.04820 R14 4.00854 -0.00951 0.00000 0.16840 0.16827 4.17681 R15 2.08147 0.00000 0.00000 0.00202 0.00202 2.08349 R16 2.06003 0.00001 0.00000 -0.00117 -0.00117 2.05886 R17 2.85743 -0.00025 0.00000 -0.00542 -0.00539 2.85204 R18 2.85957 -0.00026 0.00000 -0.00833 -0.00806 2.85151 R19 2.05076 0.00000 0.00000 -0.00108 -0.00108 2.04968 R20 2.69208 -0.00004 0.00000 -0.03029 -0.03042 2.66166 R21 2.05020 0.00000 0.00000 -0.00001 -0.00001 2.05019 R22 2.61577 -0.00016 0.00000 0.02255 0.02250 2.63827 R23 2.05111 0.00000 0.00000 -0.00157 -0.00157 2.04953 R24 2.69475 -0.00005 0.00000 -0.03400 -0.03390 2.66084 R25 2.05020 0.00000 0.00000 -0.00001 -0.00001 2.05019 A1 2.04886 0.00001 0.00000 -0.00329 -0.00292 2.04594 A2 2.09736 0.00001 0.00000 -0.00006 -0.00026 2.09711 A3 2.13694 -0.00002 0.00000 0.00328 0.00308 2.14002 A4 2.12968 0.00003 0.00000 -0.00168 -0.00183 2.12785 A5 2.01640 0.00000 0.00000 0.00063 0.00070 2.01710 A6 2.13646 -0.00003 0.00000 0.00121 0.00128 2.13774 A7 2.13021 0.00004 0.00000 -0.00235 -0.00257 2.12765 A8 2.13590 -0.00002 0.00000 0.00186 0.00196 2.13786 A9 2.01635 -0.00002 0.00000 0.00074 0.00084 2.01718 A10 2.04824 0.00001 0.00000 -0.00246 -0.00222 2.04603 A11 2.09620 -0.00001 0.00000 0.00142 0.00129 2.09750 A12 2.13869 0.00001 0.00000 0.00098 0.00085 2.13955 A13 2.09807 -0.00006 0.00000 0.00521 0.00511 2.10318 A14 1.96679 0.00007 0.00000 0.01184 0.01038 1.97717 A15 1.75698 -0.00020 0.00000 -0.02695 -0.02690 1.73008 A16 2.07735 -0.00004 0.00000 0.01675 0.01630 2.09364 A17 1.77031 0.00035 0.00000 0.00585 0.00576 1.77607 A18 1.68061 -0.00011 0.00000 -0.04195 -0.04171 1.63890 A19 2.09459 -0.00005 0.00000 0.00984 0.00929 2.10388 A20 1.96292 0.00006 0.00000 0.01697 0.01493 1.97785 A21 1.75900 -0.00019 0.00000 -0.02896 -0.02880 1.73020 A22 2.07448 -0.00004 0.00000 0.02076 0.01955 2.09403 A23 1.78054 0.00032 0.00000 -0.00702 -0.00711 1.77343 A24 1.68620 -0.00010 0.00000 -0.04882 -0.04830 1.63790 A25 1.88524 -0.00004 0.00000 -0.00703 -0.00706 1.87818 A26 1.89588 0.00012 0.00000 -0.00943 -0.00939 1.88649 A27 1.89495 0.00011 0.00000 -0.00848 -0.00839 1.88657 A28 2.02501 0.00000 0.00000 0.00579 0.00583 2.03084 A29 2.02506 0.00001 0.00000 0.00595 0.00595 2.03101 A30 1.72925 -0.00018 0.00000 0.01268 0.01229 1.74153 A31 1.62115 -0.00023 0.00000 -0.01962 -0.01947 1.60168 A32 1.81650 0.00021 0.00000 -0.02488 -0.02486 1.79165 A33 1.72796 -0.00006 0.00000 -0.01503 -0.01474 1.71322 A34 2.15117 -0.00006 0.00000 0.00678 0.00613 2.15730 A35 1.84321 0.00017 0.00000 0.01266 0.01182 1.85504 A36 2.16058 -0.00008 0.00000 0.01293 0.01225 2.17283 A37 2.18094 0.00005 0.00000 0.00268 0.00277 2.18372 A38 1.89856 -0.00010 0.00000 0.00216 0.00197 1.90053 A39 2.19455 0.00003 0.00000 -0.00467 -0.00457 2.18997 A40 1.63157 -0.00026 0.00000 -0.03249 -0.03235 1.59922 A41 1.81662 0.00023 0.00000 -0.02541 -0.02512 1.79150 A42 1.73586 -0.00007 0.00000 -0.02463 -0.02434 1.71152 A43 2.14817 -0.00006 0.00000 0.01119 0.00974 2.15791 A44 1.84087 0.00017 0.00000 0.01580 0.01464 1.85551 A45 2.15658 -0.00008 0.00000 0.01835 0.01706 2.17364 A46 1.89850 -0.00011 0.00000 0.00224 0.00225 1.90075 A47 2.19447 0.00004 0.00000 -0.00462 -0.00465 2.18982 A48 2.18060 0.00006 0.00000 0.00311 0.00310 2.18370 D1 0.13839 0.00009 0.00000 -0.02207 -0.02208 0.11632 D2 -3.04116 0.00003 0.00000 -0.01739 -0.01737 -3.05853 D3 -2.99647 0.00009 0.00000 -0.01256 -0.01260 -3.00907 D4 0.10717 0.00003 0.00000 -0.00788 -0.00790 0.09927 D5 -0.13993 -0.00006 0.00000 0.02589 0.02609 -0.11384 D6 -2.71177 -0.00001 0.00000 -0.06177 -0.06197 -2.77374 D7 1.79354 0.00018 0.00000 0.00144 0.00135 1.79488 D8 2.99476 -0.00006 0.00000 0.01614 0.01635 3.01111 D9 0.42293 -0.00001 0.00000 -0.07152 -0.07171 0.35122 D10 -1.35496 0.00018 0.00000 -0.00831 -0.00839 -1.36335 D11 0.00224 -0.00001 0.00000 -0.00267 -0.00265 -0.00041 D12 3.10117 -0.00006 0.00000 0.00488 0.00491 3.10608 D13 -3.09878 0.00004 0.00000 -0.00766 -0.00766 -3.10644 D14 0.00015 0.00000 0.00000 -0.00011 -0.00010 0.00005 D15 -0.13858 -0.00007 0.00000 0.02232 0.02235 -0.11623 D16 2.99331 -0.00008 0.00000 0.01643 0.01646 3.00977 D17 3.04293 -0.00003 0.00000 0.01523 0.01525 3.05819 D18 -0.10836 -0.00003 0.00000 0.00933 0.00936 -0.09900 D19 0.13144 0.00008 0.00000 -0.01603 -0.01614 0.11529 D20 2.72189 0.00000 0.00000 0.04938 0.04952 2.77141 D21 -1.78952 -0.00020 0.00000 -0.00681 -0.00679 -1.79631 D22 -3.00020 0.00008 0.00000 -0.00998 -0.01010 -3.01030 D23 -0.40974 0.00000 0.00000 0.05542 0.05557 -0.35418 D24 1.36203 -0.00020 0.00000 -0.00076 -0.00074 1.36129 D25 0.00633 -0.00001 0.00000 -0.00732 -0.00742 -0.00109 D26 2.54242 -0.00005 0.00000 0.08434 0.08468 2.62711 D27 -1.91549 0.00002 0.00000 0.02900 0.02906 -1.88643 D28 -2.54988 0.00004 0.00000 -0.07498 -0.07528 -2.62517 D29 -0.01379 0.00000 0.00000 0.01668 0.01682 0.00303 D30 1.81148 0.00007 0.00000 -0.03866 -0.03881 1.77267 D31 1.92008 -0.00004 0.00000 -0.03428 -0.03445 1.88563 D32 -1.82701 -0.00007 0.00000 0.05738 0.05765 -1.76936 D33 -0.00174 0.00000 0.00000 0.00204 0.00203 0.00029 D34 1.50713 -0.00009 0.00000 -0.00825 -0.00801 1.49912 D35 -0.68077 0.00001 0.00000 -0.00273 -0.00282 -0.68359 D36 -2.92068 0.00003 0.00000 -0.00038 -0.00059 -2.92127 D37 -0.65863 -0.00008 0.00000 -0.00601 -0.00570 -0.66433 D38 -2.84653 0.00001 0.00000 -0.00049 -0.00051 -2.84704 D39 1.19674 0.00004 0.00000 0.00186 0.00172 1.19846 D40 -2.77660 -0.00009 0.00000 -0.01234 -0.01176 -2.78836 D41 1.31869 0.00001 0.00000 -0.00682 -0.00658 1.31211 D42 -0.92123 0.00003 0.00000 -0.00447 -0.00434 -0.92557 D43 -1.50451 0.00009 0.00000 0.00506 0.00496 -1.49955 D44 0.68385 -0.00001 0.00000 -0.00088 -0.00081 0.68304 D45 2.92293 -0.00003 0.00000 -0.00207 -0.00205 2.92088 D46 0.66201 0.00008 0.00000 0.00196 0.00180 0.66382 D47 2.85037 -0.00002 0.00000 -0.00398 -0.00397 2.84641 D48 -1.19374 -0.00004 0.00000 -0.00517 -0.00520 -1.19894 D49 2.78136 0.00009 0.00000 0.00639 0.00606 2.78742 D50 -1.31346 0.00000 0.00000 0.00044 0.00029 -1.31318 D51 0.92561 -0.00003 0.00000 -0.00074 -0.00095 0.92467 D52 -3.12969 -0.00009 0.00000 0.03018 0.03018 -3.09951 D53 -1.22863 -0.00002 0.00000 -0.01241 -0.01247 -1.24110 D54 1.40497 0.00002 0.00000 0.05032 0.05028 1.45525 D55 -1.00292 -0.00006 0.00000 0.01760 0.01762 -0.98530 D56 0.89814 0.00002 0.00000 -0.02500 -0.02502 0.87312 D57 -2.75144 0.00005 0.00000 0.03774 0.03773 -2.71372 D58 1.17746 -0.00017 0.00000 0.03701 0.03714 1.21460 D59 3.07852 -0.00010 0.00000 -0.00558 -0.00551 3.07301 D60 -0.57106 -0.00006 0.00000 0.05715 0.05724 -0.51382 D61 3.11936 0.00010 0.00000 -0.01766 -0.01760 3.10176 D62 1.21162 0.00002 0.00000 0.03341 0.03350 1.24512 D63 -1.40425 -0.00002 0.00000 -0.05110 -0.05123 -1.45548 D64 0.99329 0.00006 0.00000 -0.00594 -0.00591 0.98738 D65 -0.91446 -0.00002 0.00000 0.04513 0.04520 -0.86926 D66 2.75286 -0.00006 0.00000 -0.03938 -0.03954 2.71332 D67 -1.18706 0.00019 0.00000 -0.02525 -0.02535 -1.21241 D68 -3.09480 0.00011 0.00000 0.02582 0.02576 -3.06905 D69 0.57251 0.00007 0.00000 -0.05868 -0.05898 0.51353 D70 1.71266 0.00018 0.00000 -0.01187 -0.01192 1.70074 D71 -1.29077 0.00030 0.00000 -0.01277 -0.01281 -1.30358 D72 -2.90239 -0.00005 0.00000 -0.03466 -0.03480 -2.93719 D73 0.37737 0.00007 0.00000 -0.03556 -0.03569 0.34168 D74 -0.27227 -0.00001 0.00000 0.02623 0.02639 -0.24588 D75 3.00749 0.00011 0.00000 0.02533 0.02550 3.03299 D76 0.00360 0.00000 0.00000 -0.00430 -0.00429 -0.00069 D77 3.00209 -0.00013 0.00000 0.00148 0.00141 3.00350 D78 -2.99847 0.00012 0.00000 -0.00595 -0.00592 -3.00439 D79 0.00001 -0.00001 0.00000 -0.00016 -0.00021 -0.00020 D80 1.29844 -0.00033 0.00000 0.00317 0.00309 1.30152 D81 -1.70146 -0.00020 0.00000 -0.00177 -0.00180 -1.70326 D82 -0.38258 -0.00007 0.00000 0.04168 0.04189 -0.34070 D83 2.90071 0.00006 0.00000 0.03673 0.03699 2.93770 D84 -2.99524 -0.00012 0.00000 -0.04061 -0.04101 -3.03624 D85 0.28806 0.00000 0.00000 -0.04555 -0.04590 0.24216 Item Value Threshold Converged? Maximum Force 0.009625 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.068919 0.001800 NO RMS Displacement 0.016225 0.001200 NO Predicted change in Energy= 1.529225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343682 0.104726 -0.008707 2 6 0 -1.348454 -0.682828 0.773759 3 6 0 -1.349824 -2.026595 0.776703 4 6 0 -2.346983 -2.815193 -0.001909 5 6 0 -3.438740 -2.062424 -0.665020 6 6 0 -3.436325 -0.648208 -0.668606 7 1 0 -0.606411 -0.098515 1.312241 8 1 0 -0.609058 -2.610170 1.317735 9 1 0 -3.897521 -2.604992 -1.483616 10 1 0 -3.895593 -0.107915 -1.488307 11 8 0 -2.236895 -4.034952 -0.089255 12 8 0 -2.230056 1.323863 -0.101546 13 6 0 -4.684219 -1.350536 1.633849 14 1 0 -5.354759 -1.350467 2.509040 15 1 0 -3.659428 -1.350054 2.003736 16 6 0 -5.074982 -2.505393 0.744246 17 1 0 -4.896140 -3.544955 0.996795 18 6 0 -6.148235 -2.049751 -0.045917 19 1 0 -6.781087 -2.679720 -0.662092 20 6 0 -5.075852 -0.197013 0.743370 21 1 0 -4.894958 0.842870 0.992781 22 6 0 -6.148184 -0.653638 -0.046709 23 1 0 -6.780932 -0.024452 -0.663793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490964 0.000000 3 C 2.479345 1.343770 0.000000 4 C 2.919929 2.479053 1.490789 0.000000 5 C 2.515242 2.888367 2.538389 1.482669 0.000000 6 C 1.481974 2.537877 2.888313 2.515347 1.414223 7 H 2.191875 1.087204 2.134703 3.483809 3.973485 8 H 3.484111 2.134775 1.087203 2.191776 3.498349 9 H 3.454323 3.910013 3.454612 2.154949 1.083955 10 H 2.154730 3.454763 3.910568 3.454986 2.169475 11 O 4.141839 3.573633 2.360144 1.227828 2.380505 12 O 1.227935 2.360125 3.573751 4.141906 3.639418 13 C 3.208410 3.508976 3.508553 3.206805 2.709761 14 H 4.186075 4.416721 4.415614 4.182942 3.775271 15 H 2.810249 2.701598 2.701405 2.809227 2.770999 16 C 3.852228 4.148448 3.755942 2.845118 2.204437 17 H 4.565770 4.563725 3.863964 2.833401 2.661493 18 C 4.372389 5.057494 4.868469 3.877802 2.779355 19 H 5.279263 5.963451 5.656440 4.485027 3.398874 20 C 2.849811 3.759047 4.151116 3.854482 2.853675 21 H 2.838458 3.866965 4.566015 4.567604 3.648234 22 C 3.879536 4.869438 5.058386 4.373037 3.115779 23 H 4.487206 5.657900 5.964942 5.280741 3.914535 6 7 8 9 10 6 C 0.000000 7 H 3.497761 0.000000 8 H 3.973448 2.511663 0.000000 9 H 2.169319 4.993060 4.319906 0.000000 10 H 1.083860 4.319939 4.993643 2.497082 0.000000 11 O 3.639274 4.485332 2.580596 2.597443 4.486675 12 O 2.380274 2.580344 4.485378 4.486252 2.597519 13 C 2.711421 4.277792 4.277096 3.451252 3.451651 14 H 3.777697 5.054357 5.052499 4.431555 4.433044 15 H 2.771963 3.371265 3.370942 3.713918 3.713899 16 C 2.851401 5.107231 4.503815 2.521846 3.481832 17 H 3.646336 5.511736 4.399534 2.834292 4.357760 18 C 3.115529 6.030234 5.732024 2.727817 3.305391 19 H 3.913376 6.977623 6.482167 2.999240 3.952580 20 C 2.210272 4.506574 5.109352 3.485154 2.526130 21 H 2.666671 4.402260 5.513440 4.360639 2.838753 22 C 2.782259 5.732900 6.030891 3.307260 2.729503 23 H 3.402277 6.483433 6.978856 3.955421 3.001994 11 12 13 14 15 11 O 0.000000 12 O 5.358834 0.000000 13 C 4.020519 4.023297 0.000000 14 H 4.866074 4.871444 1.102535 0.000000 15 H 3.689565 3.691225 1.089502 1.769034 0.000000 16 C 3.330017 4.844808 1.509233 2.127587 2.219216 17 H 2.913964 5.658599 2.294825 2.704255 2.713112 18 C 4.386512 5.170734 2.335349 2.765213 3.299214 19 H 4.776450 6.087263 3.381557 3.722553 4.315021 20 C 4.845897 3.335490 1.508954 2.127401 2.219072 21 H 5.659439 2.920720 2.294865 2.705769 2.712467 22 C 5.170424 4.389218 2.335194 2.765310 3.298973 23 H 6.087896 4.779596 3.381399 3.722788 4.314710 16 17 18 19 20 16 C 0.000000 17 H 1.084645 0.000000 18 C 1.408488 2.211476 0.000000 19 H 2.217875 2.655855 1.084912 0.000000 20 C 2.308381 3.362326 2.281582 3.323701 0.000000 21 H 3.362297 4.387827 3.319164 4.324896 1.084566 22 C 2.281747 3.319071 1.396114 2.210039 1.408058 23 H 3.323840 4.324805 2.209958 2.655269 2.217473 21 22 23 21 H 0.000000 22 C 2.211481 0.000000 23 H 2.655820 1.084914 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193701 -1.459772 -0.250059 2 6 0 -2.187836 -0.671263 0.532835 3 6 0 -2.187404 0.672507 0.532940 4 6 0 -1.192437 1.460156 -0.249428 5 6 0 -0.101547 0.706752 -0.913243 6 6 0 -0.102976 -0.707470 -0.913840 7 1 0 -2.928335 -1.254956 1.074106 8 1 0 -2.927443 1.256707 1.074296 9 1 0 0.355132 1.247910 -1.733945 10 1 0 0.354949 -1.249172 -1.733363 11 8 0 -1.303566 2.679651 -0.339116 12 8 0 -1.306664 -2.679181 -0.340086 13 6 0 1.149258 0.000588 1.384500 14 1 0 1.821635 0.002836 2.258277 15 1 0 0.125247 0.000172 1.756541 16 6 0 1.537340 1.153838 0.491643 17 1 0 1.358298 2.193805 0.742374 18 6 0 2.609251 0.697278 -0.299811 19 1 0 3.240364 1.326387 -0.918643 20 6 0 1.539830 -1.154538 0.495636 21 1 0 1.360192 -2.194018 0.747619 22 6 0 2.610179 -0.698834 -0.297657 23 1 0 3.242071 -1.328879 -0.914742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1250303 0.8899014 0.5928318 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.2054418754 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000368 -0.001132 -0.000073 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526588149 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466572 0.000153602 0.000034437 2 6 0.000030871 0.000185193 -0.000011207 3 6 0.000026472 -0.000177310 0.000004431 4 6 0.000393451 -0.000112400 -0.000056236 5 6 -0.001212195 -0.001115132 0.000901627 6 6 -0.001319416 0.001043088 0.000903650 7 1 0.000007671 0.000001680 -0.000009392 8 1 0.000007455 -0.000000210 -0.000008775 9 1 0.000073630 0.000057288 -0.000150461 10 1 0.000033090 -0.000033992 -0.000179138 11 8 -0.000097821 0.000088873 0.000031076 12 8 -0.000110644 -0.000101761 0.000029213 13 6 -0.000381497 -0.000017399 0.000637625 14 1 0.000056317 -0.000010194 -0.000002751 15 1 0.000021383 0.000012177 0.000021212 16 6 0.001608309 0.000003838 -0.000747977 17 1 -0.000076807 -0.000031963 0.000067523 18 6 -0.000488575 -0.000224641 -0.000380876 19 1 -0.000065118 -0.000021684 0.000057230 20 6 0.001767335 -0.000003541 -0.000760492 21 1 -0.000088109 0.000060534 0.000092603 22 6 -0.000583152 0.000218287 -0.000530141 23 1 -0.000069221 0.000025669 0.000056818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767335 RMS 0.000486270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183991 RMS 0.000183139 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02922 0.00142 0.00408 0.00519 0.00842 Eigenvalues --- 0.01256 0.01283 0.01473 0.01592 0.01804 Eigenvalues --- 0.02003 0.02150 0.02354 0.02801 0.02872 Eigenvalues --- 0.03001 0.03429 0.03611 0.03713 0.04078 Eigenvalues --- 0.04222 0.04793 0.05007 0.05065 0.05315 Eigenvalues --- 0.06622 0.07038 0.07374 0.08349 0.09169 Eigenvalues --- 0.10231 0.10453 0.10935 0.11867 0.14422 Eigenvalues --- 0.15527 0.15835 0.17800 0.20517 0.21609 Eigenvalues --- 0.22789 0.24794 0.25457 0.28507 0.29506 Eigenvalues --- 0.30336 0.30760 0.31456 0.32766 0.35334 Eigenvalues --- 0.36089 0.36196 0.36254 0.36355 0.36446 Eigenvalues --- 0.36584 0.36637 0.36875 0.37184 0.44451 Eigenvalues --- 0.55585 0.81195 0.81411 Eigenvectors required to have negative eigenvalues: R12 R14 D60 D69 D26 1 -0.58618 -0.57780 -0.13935 0.13929 -0.13811 D28 R10 D9 D23 D63 1 0.13809 0.12058 0.10880 -0.10877 0.09721 RFO step: Lambda0=1.116899728D-04 Lambda=-1.63057481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426238 RMS(Int)= 0.00001801 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81751 0.00003 0.00000 -0.00032 -0.00032 2.81719 R2 2.80053 0.00031 0.00000 0.00143 0.00143 2.80195 R3 2.32046 -0.00011 0.00000 -0.00021 -0.00021 2.32025 R4 2.53936 0.00023 0.00000 0.00019 0.00018 2.53954 R5 2.05452 0.00000 0.00000 -0.00003 -0.00003 2.05449 R6 2.81718 0.00005 0.00000 0.00043 0.00043 2.81761 R7 2.05452 0.00000 0.00000 -0.00002 -0.00002 2.05449 R8 2.80184 0.00022 0.00000 -0.00154 -0.00154 2.80030 R9 2.32026 -0.00010 0.00000 0.00027 0.00027 2.32053 R10 2.67249 0.00082 0.00000 -0.00499 -0.00499 2.66750 R11 2.04838 0.00005 0.00000 -0.00028 -0.00028 2.04810 R12 4.16578 -0.00111 0.00000 0.04560 0.04560 4.21138 R13 2.04820 0.00010 0.00000 0.00006 0.00006 2.04826 R14 4.17681 -0.00118 0.00000 0.01807 0.01808 4.19489 R15 2.08349 -0.00004 0.00000 0.00009 0.00009 2.08358 R16 2.05886 0.00003 0.00000 0.00016 0.00016 2.05902 R17 2.85204 0.00028 0.00000 -0.00094 -0.00094 2.85110 R18 2.85151 0.00029 0.00000 0.00031 0.00030 2.85181 R19 2.04968 0.00003 0.00000 -0.00022 -0.00022 2.04946 R20 2.66166 0.00066 0.00000 -0.00491 -0.00490 2.65676 R21 2.05019 0.00002 0.00000 0.00002 0.00002 2.05021 R22 2.63827 0.00033 0.00000 0.00517 0.00518 2.64345 R23 2.04953 0.00006 0.00000 0.00007 0.00007 2.04961 R24 2.66084 0.00076 0.00000 -0.00309 -0.00310 2.65774 R25 2.05019 0.00002 0.00000 0.00002 0.00002 2.05021 A1 2.04594 0.00006 0.00000 0.00000 0.00000 2.04593 A2 2.09711 0.00005 0.00000 0.00079 0.00079 2.09790 A3 2.14002 -0.00011 0.00000 -0.00079 -0.00079 2.13923 A4 2.12785 0.00005 0.00000 -0.00041 -0.00042 2.12743 A5 2.01710 -0.00002 0.00000 0.00015 0.00016 2.01725 A6 2.13774 -0.00002 0.00000 0.00032 0.00032 2.13806 A7 2.12765 0.00006 0.00000 0.00005 0.00005 2.12770 A8 2.13786 -0.00003 0.00000 0.00002 0.00003 2.13789 A9 2.01718 -0.00003 0.00000 -0.00005 -0.00004 2.01714 A10 2.04603 0.00007 0.00000 -0.00028 -0.00028 2.04575 A11 2.09750 0.00004 0.00000 -0.00010 -0.00010 2.09740 A12 2.13955 -0.00010 0.00000 0.00036 0.00036 2.13990 A13 2.10318 -0.00011 0.00000 0.00182 0.00179 2.10497 A14 1.97717 0.00003 0.00000 0.00347 0.00342 1.98058 A15 1.73008 0.00015 0.00000 -0.00318 -0.00318 1.72691 A16 2.09364 0.00002 0.00000 0.00244 0.00238 2.09602 A17 1.77607 -0.00001 0.00000 -0.00367 -0.00367 1.77240 A18 1.63890 -0.00001 0.00000 -0.00899 -0.00898 1.62992 A19 2.10388 -0.00012 0.00000 0.00002 0.00003 2.10390 A20 1.97785 0.00004 0.00000 0.00151 0.00149 1.97934 A21 1.73020 0.00012 0.00000 -0.00284 -0.00284 1.72736 A22 2.09403 0.00002 0.00000 0.00133 0.00133 2.09536 A23 1.77343 0.00003 0.00000 0.00265 0.00264 1.77607 A24 1.63790 -0.00003 0.00000 -0.00602 -0.00602 1.63188 A25 1.87818 -0.00002 0.00000 -0.00108 -0.00108 1.87710 A26 1.88649 0.00006 0.00000 -0.00091 -0.00090 1.88559 A27 1.88657 0.00007 0.00000 -0.00135 -0.00135 1.88522 A28 2.03084 -0.00003 0.00000 0.00055 0.00055 2.03139 A29 2.03101 -0.00005 0.00000 0.00043 0.00043 2.03144 A30 1.74153 -0.00001 0.00000 0.00228 0.00228 1.74381 A31 1.60168 0.00009 0.00000 -0.00691 -0.00690 1.59478 A32 1.79165 0.00004 0.00000 -0.00308 -0.00307 1.78858 A33 1.71322 -0.00002 0.00000 -0.00582 -0.00582 1.70740 A34 2.15730 -0.00004 0.00000 0.00175 0.00170 2.15900 A35 1.85504 0.00004 0.00000 0.00269 0.00264 1.85768 A36 2.17283 -0.00005 0.00000 0.00282 0.00278 2.17560 A37 2.18372 0.00002 0.00000 0.00067 0.00066 2.18438 A38 1.90053 -0.00004 0.00000 0.00041 0.00041 1.90093 A39 2.18997 0.00003 0.00000 -0.00047 -0.00048 2.18949 A40 1.59922 0.00009 0.00000 -0.00073 -0.00072 1.59849 A41 1.79150 0.00004 0.00000 -0.00292 -0.00292 1.78857 A42 1.71152 -0.00003 0.00000 -0.00122 -0.00122 1.71030 A43 2.15791 -0.00004 0.00000 0.00027 0.00027 2.15818 A44 1.85551 0.00003 0.00000 0.00145 0.00143 1.85694 A45 2.17364 -0.00005 0.00000 0.00070 0.00069 2.17434 A46 1.90075 -0.00010 0.00000 0.00004 0.00003 1.90079 A47 2.18982 0.00006 0.00000 -0.00028 -0.00027 2.18955 A48 2.18370 0.00005 0.00000 0.00061 0.00061 2.18431 D1 0.11632 0.00002 0.00000 -0.00586 -0.00586 0.11045 D2 -3.05853 0.00000 0.00000 -0.00392 -0.00392 -3.06245 D3 -3.00907 0.00002 0.00000 -0.00587 -0.00587 -3.01494 D4 0.09927 0.00000 0.00000 -0.00393 -0.00393 0.09534 D5 -0.11384 -0.00001 0.00000 0.00368 0.00369 -0.11016 D6 -2.77374 0.00010 0.00000 -0.00268 -0.00268 -2.77642 D7 1.79488 0.00007 0.00000 0.00498 0.00499 1.79987 D8 3.01111 -0.00001 0.00000 0.00371 0.00371 3.01482 D9 0.35122 0.00010 0.00000 -0.00266 -0.00266 0.34856 D10 -1.36335 0.00007 0.00000 0.00501 0.00501 -1.35834 D11 -0.00041 0.00000 0.00000 0.00094 0.00094 0.00053 D12 3.10608 -0.00002 0.00000 0.00199 0.00199 3.10807 D13 -3.10644 0.00002 0.00000 -0.00113 -0.00113 -3.10757 D14 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D15 -0.11623 -0.00003 0.00000 0.00591 0.00591 -0.11032 D16 3.00977 -0.00002 0.00000 0.00431 0.00431 3.01408 D17 3.05819 -0.00001 0.00000 0.00493 0.00493 3.06311 D18 -0.09900 0.00000 0.00000 0.00333 0.00333 -0.09567 D19 0.11529 0.00002 0.00000 -0.00776 -0.00777 0.10753 D20 2.77141 -0.00010 0.00000 0.00887 0.00888 2.78030 D21 -1.79631 -0.00003 0.00000 -0.00180 -0.00180 -1.79811 D22 -3.01030 0.00000 0.00000 -0.00612 -0.00613 -3.01642 D23 -0.35418 -0.00011 0.00000 0.01051 0.01052 -0.34365 D24 1.36129 -0.00004 0.00000 -0.00016 -0.00016 1.36113 D25 -0.00109 0.00000 0.00000 0.00300 0.00301 0.00192 D26 2.62711 -0.00012 0.00000 0.00980 0.00981 2.63691 D27 -1.88643 -0.00013 0.00000 0.00468 0.00468 -1.88175 D28 -2.62517 0.00012 0.00000 -0.01499 -0.01500 -2.64017 D29 0.00303 0.00000 0.00000 -0.00820 -0.00820 -0.00518 D30 1.77267 -0.00001 0.00000 -0.01332 -0.01333 1.75935 D31 1.88563 0.00013 0.00000 -0.00269 -0.00269 1.88294 D32 -1.76936 0.00001 0.00000 0.00410 0.00411 -1.76525 D33 0.00029 0.00000 0.00000 -0.00102 -0.00102 -0.00073 D34 1.49912 -0.00004 0.00000 0.00017 0.00017 1.49929 D35 -0.68359 -0.00003 0.00000 0.00099 0.00099 -0.68260 D36 -2.92127 0.00001 0.00000 0.00136 0.00136 -2.91991 D37 -0.66433 0.00003 0.00000 0.00059 0.00059 -0.66374 D38 -2.84704 0.00003 0.00000 0.00141 0.00141 -2.84563 D39 1.19846 0.00008 0.00000 0.00177 0.00178 1.20024 D40 -2.78836 0.00001 0.00000 0.00139 0.00138 -2.78698 D41 1.31211 0.00002 0.00000 0.00221 0.00221 1.31432 D42 -0.92557 0.00006 0.00000 0.00258 0.00258 -0.92299 D43 -1.49955 0.00004 0.00000 0.00142 0.00142 -1.49814 D44 0.68304 0.00004 0.00000 0.00093 0.00093 0.68397 D45 2.92088 -0.00001 0.00000 0.00016 0.00017 2.92105 D46 0.66382 -0.00004 0.00000 0.00132 0.00131 0.66512 D47 2.84641 -0.00004 0.00000 0.00082 0.00083 2.84723 D48 -1.19894 -0.00008 0.00000 0.00005 0.00006 -1.19887 D49 2.78742 -0.00002 0.00000 0.00154 0.00153 2.78894 D50 -1.31318 -0.00002 0.00000 0.00105 0.00104 -1.31213 D51 0.92467 -0.00006 0.00000 0.00028 0.00028 0.92495 D52 -3.09951 -0.00003 0.00000 0.00151 0.00151 -3.09801 D53 -1.24110 0.00007 0.00000 -0.00670 -0.00670 -1.24781 D54 1.45525 -0.00004 0.00000 0.00946 0.00947 1.46472 D55 -0.98530 -0.00004 0.00000 -0.00022 -0.00023 -0.98552 D56 0.87312 0.00006 0.00000 -0.00844 -0.00844 0.86468 D57 -2.71372 -0.00004 0.00000 0.00773 0.00774 -2.70598 D58 1.21460 -0.00013 0.00000 0.00232 0.00232 1.21692 D59 3.07301 -0.00003 0.00000 -0.00590 -0.00589 3.06712 D60 -0.51382 -0.00013 0.00000 0.01027 0.01028 -0.50354 D61 3.10176 0.00004 0.00000 -0.00756 -0.00756 3.09420 D62 1.24512 -0.00007 0.00000 -0.00354 -0.00354 1.24158 D63 -1.45548 0.00004 0.00000 -0.00895 -0.00895 -1.46443 D64 0.98738 0.00005 0.00000 -0.00540 -0.00540 0.98198 D65 -0.86926 -0.00006 0.00000 -0.00138 -0.00138 -0.87064 D66 2.71332 0.00005 0.00000 -0.00679 -0.00679 2.70653 D67 -1.21241 0.00013 0.00000 -0.00802 -0.00802 -1.22043 D68 -3.06905 0.00002 0.00000 -0.00401 -0.00401 -3.07306 D69 0.51353 0.00013 0.00000 -0.00941 -0.00941 0.50412 D70 1.70074 0.00001 0.00000 0.00507 0.00507 1.70581 D71 -1.30358 -0.00001 0.00000 0.00053 0.00054 -1.30304 D72 -2.93719 0.00010 0.00000 -0.00355 -0.00356 -2.94075 D73 0.34168 0.00008 0.00000 -0.00808 -0.00809 0.33359 D74 -0.24588 0.00000 0.00000 0.01245 0.01247 -0.23341 D75 3.03299 -0.00002 0.00000 0.00792 0.00794 3.04093 D76 -0.00069 -0.00001 0.00000 0.00198 0.00198 0.00129 D77 3.00350 0.00003 0.00000 0.00490 0.00490 3.00840 D78 -3.00439 -0.00003 0.00000 -0.00269 -0.00268 -3.00708 D79 -0.00020 0.00001 0.00000 0.00024 0.00024 0.00004 D80 1.30152 0.00003 0.00000 0.00431 0.00431 1.30584 D81 -1.70326 -0.00001 0.00000 0.00148 0.00148 -1.70178 D82 -0.34070 -0.00007 0.00000 0.00522 0.00522 -0.33548 D83 2.93770 -0.00010 0.00000 0.00239 0.00239 2.94009 D84 -3.03624 0.00004 0.00000 -0.00012 -0.00012 -3.03636 D85 0.24216 0.00000 0.00000 -0.00295 -0.00295 0.23921 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.020327 0.001800 NO RMS Displacement 0.004268 0.001200 NO Predicted change in Energy= 4.789410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341590 0.104962 -0.006575 2 6 0 -1.344576 -0.682728 0.773153 3 6 0 -1.345452 -2.026595 0.774166 4 6 0 -2.343058 -2.814618 -0.004889 5 6 0 -3.430489 -2.060679 -0.671948 6 6 0 -3.431040 -0.649097 -0.672144 7 1 0 -0.603094 -0.098629 1.312609 8 1 0 -0.604631 -2.610692 1.314534 9 1 0 -3.897033 -2.604404 -1.485173 10 1 0 -3.894006 -0.106543 -1.488307 11 8 0 -2.234981 -4.034843 -0.090211 12 8 0 -2.233257 1.324898 -0.093584 13 6 0 -4.687533 -1.350316 1.634406 14 1 0 -5.354492 -1.345338 2.512373 15 1 0 -3.661546 -1.351703 2.001214 16 6 0 -5.085738 -2.507370 0.751824 17 1 0 -4.904244 -3.546543 1.003581 18 6 0 -6.151241 -2.052073 -0.044386 19 1 0 -6.784617 -2.682015 -0.660073 20 6 0 -5.079937 -0.197056 0.743654 21 1 0 -4.897506 0.842977 0.991479 22 6 0 -6.148621 -0.653230 -0.048703 23 1 0 -6.779635 -0.024678 -0.668220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490795 0.000000 3 C 2.478988 1.343867 0.000000 4 C 2.919581 2.479369 1.491015 0.000000 5 C 2.513648 2.887576 2.537673 1.481856 0.000000 6 C 1.482730 2.538374 2.887731 2.513645 1.411583 7 H 2.191817 1.087189 2.134963 3.484232 3.972690 8 H 3.483840 2.134868 1.087191 2.191938 3.497728 9 H 3.456345 3.912532 3.456738 2.156448 1.083806 10 H 2.156445 3.456266 3.911586 3.455377 2.167934 11 O 4.142022 3.574198 2.360396 1.227970 2.380122 12 O 1.227823 2.360412 3.574030 4.141922 3.637308 13 C 3.211558 3.516077 3.516657 3.213726 2.721037 14 H 4.186412 4.420787 4.422428 4.190958 3.788588 15 H 2.809871 2.706291 2.706551 2.811224 2.775216 16 C 3.863910 4.162459 3.771125 2.861697 2.228567 17 H 4.573959 4.574469 3.876580 2.848227 2.680884 18 C 4.378090 5.064337 4.875068 3.883979 2.792203 19 H 5.285337 5.970370 5.663138 4.491580 3.411212 20 C 2.855276 3.766917 4.158668 3.860369 2.863162 21 H 2.841387 3.872822 4.571515 4.571209 3.653812 22 C 3.882024 4.873926 5.062970 4.376737 3.123714 23 H 4.488966 5.661311 5.968123 5.282706 3.919450 6 7 8 9 10 6 C 0.000000 7 H 3.498505 0.000000 8 H 3.972825 2.512065 0.000000 9 H 2.168269 4.995651 4.321841 0.000000 10 H 1.083893 4.321492 4.994664 2.497865 0.000000 11 O 3.637647 4.486061 2.580611 2.598940 4.487602 12 O 2.380352 2.580937 4.485989 4.488217 2.598532 13 C 2.718576 4.284030 4.284969 3.453896 3.453692 14 H 3.784913 5.056629 5.059360 4.437320 4.435434 15 H 2.773740 3.376166 3.376584 3.712089 3.712306 16 C 2.866861 5.119630 4.517482 2.535073 3.493191 17 H 3.656990 5.521186 4.411256 2.845346 4.366198 18 C 3.124407 6.036499 5.737910 2.731738 3.311360 19 H 3.921655 6.984023 6.488173 3.004156 3.959123 20 C 2.219839 4.513925 5.116631 3.487443 2.529086 21 H 2.672910 4.408142 5.519146 4.361099 2.838651 22 C 2.788179 5.737039 6.035387 3.307594 2.730314 23 H 3.406318 6.486818 6.982081 3.953706 3.001016 11 12 13 14 15 11 O 0.000000 12 O 5.359743 0.000000 13 C 4.024426 4.020721 0.000000 14 H 4.872189 4.864492 1.102581 0.000000 15 H 3.688955 3.686785 1.089587 1.768442 0.000000 16 C 3.342008 4.851562 1.508738 2.126518 2.219203 17 H 2.925711 5.662939 2.295281 2.706378 2.712359 18 C 4.389826 5.172713 2.335219 2.769712 3.297511 19 H 4.780593 6.090250 3.381688 3.727784 4.313438 20 C 4.849506 3.334802 1.509115 2.126569 2.219571 21 H 5.661468 2.916819 2.295207 2.703826 2.713628 22 C 5.172389 4.386922 2.335285 2.769253 3.297811 23 H 6.088464 4.777146 3.381758 3.727110 4.313855 16 17 18 19 20 16 C 0.000000 17 H 1.084528 0.000000 18 C 1.405896 2.210583 0.000000 19 H 2.215884 2.655364 1.084924 0.000000 20 C 2.310336 3.364148 2.282496 3.324365 0.000000 21 H 3.364177 4.389541 3.320569 4.326011 1.084604 22 C 2.282192 3.320698 1.398852 2.212291 1.406417 23 H 3.324090 4.326146 2.212324 2.657354 2.216320 21 22 23 21 H 0.000000 22 C 2.210407 0.000000 23 H 2.655152 1.084923 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195774 -1.459721 -0.248803 2 6 0 -2.191020 -0.672004 0.533152 3 6 0 -2.191079 0.671863 0.532924 4 6 0 -1.196337 1.459859 -0.249811 5 6 0 -0.110363 0.706061 -0.919396 6 6 0 -0.108828 -0.705520 -0.918294 7 1 0 -2.930492 -1.256120 1.075343 8 1 0 -2.930702 1.255945 1.074949 9 1 0 0.353389 1.249359 -1.734502 10 1 0 0.352094 -1.248506 -1.735326 11 8 0 -1.305517 2.679930 -0.335936 12 8 0 -1.303514 -2.679812 -0.334366 13 6 0 1.154009 -0.001299 1.383872 14 1 0 1.823571 -0.005004 2.259862 15 1 0 0.129113 -0.000286 1.753720 16 6 0 1.548789 1.155216 0.499049 17 1 0 1.367317 2.194494 0.750385 18 6 0 2.612244 0.699924 -0.299898 19 1 0 3.243351 1.329737 -0.918041 20 6 0 1.544574 -1.155108 0.493024 21 1 0 1.363604 -2.195038 0.742347 22 6 0 2.610586 -0.698924 -0.302918 23 1 0 3.240198 -1.327609 -0.923725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240811 0.8871194 0.5916667 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5824949626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000529 -0.000139 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526534735 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063400 0.000020221 -0.000014153 2 6 -0.000003000 0.000027015 0.000012014 3 6 0.000002823 -0.000032917 0.000001806 4 6 0.000118930 -0.000050293 0.000033055 5 6 -0.000232035 -0.000123931 0.000116250 6 6 -0.000085098 0.000152080 0.000041998 7 1 0.000001324 -0.000001570 0.000000021 8 1 0.000001511 0.000000463 -0.000000953 9 1 -0.000007512 -0.000009922 -0.000030721 10 1 -0.000009694 -0.000003864 -0.000000606 11 8 -0.000028819 0.000044178 0.000006364 12 8 -0.000015388 -0.000031084 0.000002457 13 6 -0.000052041 0.000010062 0.000117464 14 1 0.000023693 0.000001196 0.000006764 15 1 0.000015877 -0.000004600 -0.000003526 16 6 0.000289776 -0.000025374 -0.000120738 17 1 -0.000027061 -0.000017583 0.000034807 18 6 -0.000106102 -0.000071243 -0.000126442 19 1 -0.000011665 -0.000002528 0.000005406 20 6 0.000100747 0.000038292 -0.000057620 21 1 -0.000002811 0.000000279 0.000012940 22 6 -0.000023199 0.000079570 -0.000047187 23 1 -0.000013654 0.000001554 0.000010601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289776 RMS 0.000068145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172977 RMS 0.000028207 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02632 0.00175 0.00409 0.00513 0.00842 Eigenvalues --- 0.01256 0.01283 0.01467 0.01591 0.01805 Eigenvalues --- 0.02002 0.02150 0.02354 0.02799 0.02870 Eigenvalues --- 0.02983 0.03430 0.03611 0.03713 0.04076 Eigenvalues --- 0.04218 0.04791 0.05006 0.05064 0.05314 Eigenvalues --- 0.06622 0.07032 0.07373 0.08347 0.09168 Eigenvalues --- 0.10231 0.10453 0.10934 0.11867 0.14419 Eigenvalues --- 0.15530 0.15833 0.17799 0.20518 0.21608 Eigenvalues --- 0.22793 0.24793 0.25456 0.28507 0.29510 Eigenvalues --- 0.30341 0.30761 0.31457 0.32767 0.35334 Eigenvalues --- 0.36091 0.36196 0.36255 0.36357 0.36447 Eigenvalues --- 0.36584 0.36637 0.36875 0.37186 0.44510 Eigenvalues --- 0.55588 0.81199 0.81412 Eigenvectors required to have negative eigenvalues: R14 R12 D26 D69 D60 1 0.59327 0.56238 0.14414 -0.14193 0.14139 D28 R10 D9 D23 D63 1 -0.13881 -0.11643 -0.11523 0.10749 -0.10226 RFO step: Lambda0=1.418900412D-06 Lambda=-3.33952930D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296602 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81719 0.00001 0.00000 0.00042 0.00042 2.81761 R2 2.80195 0.00003 0.00000 -0.00160 -0.00160 2.80036 R3 2.32025 -0.00003 0.00000 0.00025 0.00025 2.32050 R4 2.53954 0.00003 0.00000 0.00002 0.00002 2.53956 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81761 0.00000 0.00000 -0.00043 -0.00043 2.81718 R7 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05449 R8 2.80030 0.00009 0.00000 0.00180 0.00180 2.80211 R9 2.32053 -0.00005 0.00000 -0.00033 -0.00033 2.32020 R10 2.66750 0.00012 0.00000 -0.00041 -0.00041 2.66709 R11 2.04810 0.00003 0.00000 0.00016 0.00016 2.04826 R12 4.21138 -0.00017 0.00000 -0.01376 -0.01376 4.19762 R13 2.04826 0.00000 0.00000 -0.00018 -0.00018 2.04808 R14 4.19489 -0.00008 0.00000 0.01958 0.01958 4.21447 R15 2.08358 -0.00001 0.00000 -0.00002 -0.00002 2.08356 R16 2.05902 0.00001 0.00000 0.00005 0.00005 2.05907 R17 2.85110 0.00007 0.00000 0.00079 0.00079 2.85189 R18 2.85181 0.00006 0.00000 -0.00068 -0.00068 2.85113 R19 2.04946 0.00002 0.00000 0.00016 0.00016 2.04962 R20 2.65676 0.00014 0.00000 0.00068 0.00068 2.65744 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64345 0.00009 0.00000 0.00061 0.00062 2.64406 R23 2.04961 0.00000 0.00000 -0.00014 -0.00014 2.04946 R24 2.65774 0.00007 0.00000 -0.00132 -0.00131 2.65643 R25 2.05021 0.00000 0.00000 0.00001 0.00001 2.05021 A1 2.04593 0.00002 0.00000 -0.00015 -0.00015 2.04578 A2 2.09790 0.00000 0.00000 -0.00046 -0.00046 2.09744 A3 2.13923 -0.00002 0.00000 0.00060 0.00060 2.13983 A4 2.12743 0.00001 0.00000 0.00024 0.00024 2.12766 A5 2.01725 0.00000 0.00000 -0.00010 -0.00010 2.01716 A6 2.13806 -0.00001 0.00000 -0.00015 -0.00015 2.13791 A7 2.12770 0.00000 0.00000 -0.00031 -0.00031 2.12739 A8 2.13789 0.00000 0.00000 0.00019 0.00019 2.13808 A9 2.01714 0.00000 0.00000 0.00013 0.00014 2.01727 A10 2.04575 0.00002 0.00000 0.00024 0.00024 2.04599 A11 2.09740 0.00001 0.00000 0.00056 0.00056 2.09796 A12 2.13990 -0.00003 0.00000 -0.00079 -0.00079 2.13912 A13 2.10497 -0.00003 0.00000 -0.00109 -0.00109 2.10388 A14 1.98058 0.00001 0.00000 -0.00099 -0.00099 1.97959 A15 1.72691 0.00001 0.00000 0.00026 0.00027 1.72717 A16 2.09602 0.00001 0.00000 -0.00041 -0.00042 2.09560 A17 1.77240 0.00002 0.00000 0.00371 0.00370 1.77610 A18 1.62992 -0.00001 0.00000 0.00113 0.00113 1.63105 A19 2.10390 -0.00002 0.00000 0.00115 0.00115 2.10505 A20 1.97934 0.00001 0.00000 0.00156 0.00155 1.98089 A21 1.72736 0.00003 0.00000 -0.00078 -0.00078 1.72658 A22 2.09536 0.00001 0.00000 0.00096 0.00094 2.09630 A23 1.77607 -0.00001 0.00000 -0.00377 -0.00377 1.77230 A24 1.63188 -0.00001 0.00000 -0.00298 -0.00298 1.62890 A25 1.87710 -0.00001 0.00000 -0.00016 -0.00016 1.87694 A26 1.88559 0.00002 0.00000 -0.00030 -0.00031 1.88528 A27 1.88522 0.00001 0.00000 0.00045 0.00045 1.88567 A28 2.03139 -0.00001 0.00000 -0.00003 -0.00004 2.03136 A29 2.03144 0.00000 0.00000 -0.00014 -0.00014 2.03130 A30 1.74381 0.00000 0.00000 0.00022 0.00023 1.74404 A31 1.59478 0.00002 0.00000 0.00337 0.00337 1.59815 A32 1.78858 0.00001 0.00000 0.00001 0.00001 1.78859 A33 1.70740 -0.00001 0.00000 0.00244 0.00244 1.70984 A34 2.15900 -0.00001 0.00000 -0.00084 -0.00084 2.15815 A35 1.85768 0.00001 0.00000 -0.00052 -0.00052 1.85716 A36 2.17560 0.00000 0.00000 -0.00111 -0.00111 2.17449 A37 2.18438 0.00002 0.00000 0.00002 0.00002 2.18440 A38 1.90093 -0.00003 0.00000 -0.00013 -0.00013 1.90081 A39 2.18949 0.00002 0.00000 0.00002 0.00002 2.18951 A40 1.59849 0.00000 0.00000 -0.00411 -0.00411 1.59438 A41 1.78857 0.00001 0.00000 -0.00026 -0.00025 1.78832 A42 1.71030 -0.00002 0.00000 -0.00342 -0.00342 1.70688 A43 2.15818 -0.00001 0.00000 0.00087 0.00086 2.15904 A44 1.85694 0.00001 0.00000 0.00100 0.00099 1.85793 A45 2.17434 0.00000 0.00000 0.00151 0.00150 2.17583 A46 1.90079 0.00001 0.00000 0.00016 0.00017 1.90095 A47 2.18955 -0.00001 0.00000 -0.00010 -0.00010 2.18945 A48 2.18431 0.00000 0.00000 0.00017 0.00017 2.18448 D1 0.11045 0.00001 0.00000 -0.00058 -0.00058 0.10988 D2 -3.06245 0.00000 0.00000 -0.00101 -0.00101 -3.06346 D3 -3.01494 0.00000 0.00000 0.00037 0.00037 -3.01457 D4 0.09534 0.00000 0.00000 -0.00006 -0.00006 0.09528 D5 -0.11016 0.00000 0.00000 0.00317 0.00317 -0.10699 D6 -2.77642 0.00000 0.00000 -0.00486 -0.00486 -2.78128 D7 1.79987 -0.00001 0.00000 -0.00153 -0.00153 1.79834 D8 3.01482 0.00000 0.00000 0.00219 0.00219 3.01701 D9 0.34856 0.00001 0.00000 -0.00584 -0.00584 0.34272 D10 -1.35834 0.00000 0.00000 -0.00251 -0.00251 -1.36085 D11 0.00053 0.00000 0.00000 -0.00108 -0.00108 -0.00055 D12 3.10807 0.00000 0.00000 -0.00040 -0.00040 3.10767 D13 -3.10757 0.00000 0.00000 -0.00062 -0.00062 -3.10820 D14 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00003 D15 -0.11032 -0.00001 0.00000 0.00025 0.00025 -0.11007 D16 3.01408 0.00000 0.00000 0.00129 0.00129 3.01537 D17 3.06311 0.00000 0.00000 -0.00039 -0.00039 3.06272 D18 -0.09567 0.00000 0.00000 0.00065 0.00065 -0.09502 D19 0.10753 0.00000 0.00000 0.00236 0.00236 0.10989 D20 2.78030 -0.00001 0.00000 -0.00310 -0.00310 2.77720 D21 -1.79811 -0.00002 0.00000 -0.00193 -0.00193 -1.80004 D22 -3.01642 0.00000 0.00000 0.00129 0.00129 -3.01514 D23 -0.34365 -0.00001 0.00000 -0.00418 -0.00417 -0.34783 D24 1.36113 -0.00002 0.00000 -0.00301 -0.00301 1.35812 D25 0.00192 0.00000 0.00000 -0.00403 -0.00403 -0.00211 D26 2.63691 -0.00001 0.00000 0.00469 0.00470 2.64161 D27 -1.88175 -0.00002 0.00000 -0.00095 -0.00095 -1.88270 D28 -2.64017 0.00001 0.00000 0.00196 0.00196 -2.63821 D29 -0.00518 0.00001 0.00000 0.01068 0.01068 0.00550 D30 1.75935 0.00000 0.00000 0.00504 0.00504 1.76439 D31 1.88294 0.00001 0.00000 -0.00160 -0.00160 1.88135 D32 -1.76525 0.00001 0.00000 0.00712 0.00713 -1.75813 D33 -0.00073 0.00000 0.00000 0.00148 0.00148 0.00076 D34 1.49929 -0.00001 0.00000 -0.00129 -0.00129 1.49800 D35 -0.68260 -0.00001 0.00000 -0.00139 -0.00139 -0.68398 D36 -2.91991 0.00000 0.00000 -0.00114 -0.00114 -2.92105 D37 -0.66374 0.00001 0.00000 -0.00143 -0.00143 -0.66517 D38 -2.84563 0.00001 0.00000 -0.00153 -0.00153 -2.84716 D39 1.20024 0.00002 0.00000 -0.00128 -0.00128 1.19896 D40 -2.78698 0.00000 0.00000 -0.00204 -0.00204 -2.78902 D41 1.31432 0.00000 0.00000 -0.00213 -0.00214 1.31218 D42 -0.92299 0.00001 0.00000 -0.00189 -0.00189 -0.92488 D43 -1.49814 0.00001 0.00000 -0.00110 -0.00110 -1.49924 D44 0.68397 0.00000 0.00000 -0.00144 -0.00144 0.68253 D45 2.92105 0.00000 0.00000 -0.00124 -0.00125 2.91981 D46 0.66512 0.00000 0.00000 -0.00139 -0.00138 0.66374 D47 2.84723 -0.00001 0.00000 -0.00172 -0.00172 2.84551 D48 -1.19887 -0.00002 0.00000 -0.00153 -0.00153 -1.20040 D49 2.78894 0.00000 0.00000 -0.00199 -0.00198 2.78696 D50 -1.31213 -0.00001 0.00000 -0.00232 -0.00232 -1.31445 D51 0.92495 -0.00001 0.00000 -0.00212 -0.00212 0.92282 D52 -3.09801 0.00000 0.00000 0.00451 0.00451 -3.09349 D53 -1.24781 0.00002 0.00000 0.00671 0.00671 -1.24110 D54 1.46472 0.00001 0.00000 0.00098 0.00098 1.46571 D55 -0.98552 -0.00001 0.00000 0.00405 0.00405 -0.98148 D56 0.86468 0.00002 0.00000 0.00625 0.00624 0.87092 D57 -2.70598 0.00000 0.00000 0.00052 0.00052 -2.70546 D58 1.21692 -0.00001 0.00000 0.00402 0.00402 1.22094 D59 3.06712 0.00001 0.00000 0.00622 0.00622 3.07333 D60 -0.50354 -0.00001 0.00000 0.00049 0.00049 -0.50305 D61 3.09420 0.00001 0.00000 0.00317 0.00317 3.09737 D62 1.24158 -0.00001 0.00000 0.00618 0.00617 1.24775 D63 -1.46443 -0.00001 0.00000 -0.00157 -0.00157 -1.46600 D64 0.98198 0.00001 0.00000 0.00312 0.00312 0.98510 D65 -0.87064 -0.00001 0.00000 0.00612 0.00612 -0.86452 D66 2.70653 -0.00001 0.00000 -0.00162 -0.00162 2.70491 D67 -1.22043 0.00003 0.00000 0.00308 0.00308 -1.21735 D68 -3.07306 0.00001 0.00000 0.00608 0.00608 -3.06698 D69 0.50412 0.00001 0.00000 -0.00166 -0.00167 0.50245 D70 1.70581 0.00000 0.00000 -0.00375 -0.00376 1.70205 D71 -1.30304 -0.00001 0.00000 -0.00303 -0.00303 -1.30608 D72 -2.94075 0.00001 0.00000 0.00046 0.00046 -2.94028 D73 0.33359 0.00000 0.00000 0.00119 0.00118 0.33477 D74 -0.23341 0.00000 0.00000 -0.00524 -0.00524 -0.23865 D75 3.04093 -0.00001 0.00000 -0.00452 -0.00452 3.03640 D76 0.00129 0.00000 0.00000 -0.00261 -0.00261 -0.00132 D77 3.00840 0.00001 0.00000 -0.00078 -0.00078 3.00763 D78 -3.00708 -0.00001 0.00000 -0.00188 -0.00188 -3.00896 D79 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D80 1.30584 0.00000 0.00000 -0.00259 -0.00258 1.30325 D81 -1.70178 -0.00001 0.00000 -0.00438 -0.00438 -1.70616 D82 -0.33548 0.00000 0.00000 0.00263 0.00263 -0.33285 D83 2.94009 -0.00001 0.00000 0.00083 0.00084 2.94093 D84 -3.03636 0.00000 0.00000 -0.00500 -0.00500 -3.04136 D85 0.23921 -0.00001 0.00000 -0.00680 -0.00680 0.23241 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012028 0.001800 NO RMS Displacement 0.002967 0.001200 NO Predicted change in Energy=-9.601981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340340 0.104372 -0.009703 2 6 0 -1.343984 -0.682710 0.771900 3 6 0 -1.345311 -2.026584 0.775249 4 6 0 -2.343667 -2.815112 -0.001894 5 6 0 -3.431691 -2.061370 -0.670327 6 6 0 -3.428711 -0.650014 -0.674785 7 1 0 -0.602261 -0.098061 1.310428 8 1 0 -0.604838 -2.610164 1.316647 9 1 0 -3.896189 -2.606039 -1.484208 10 1 0 -3.895164 -0.107914 -1.489136 11 8 0 -2.237689 -4.035525 -0.084640 12 8 0 -2.230630 1.324181 -0.098610 13 6 0 -4.687814 -1.350644 1.634465 14 1 0 -5.354147 -1.351703 2.512909 15 1 0 -3.661599 -1.349771 2.000708 16 6 0 -5.082547 -2.506252 0.747724 17 1 0 -4.901872 -3.545759 0.999050 18 6 0 -6.149858 -2.050869 -0.046646 19 1 0 -6.781900 -2.680316 -0.664208 20 6 0 -5.084509 -0.195652 0.748480 21 1 0 -4.901018 0.843996 0.996809 22 6 0 -6.150134 -0.651691 -0.046834 23 1 0 -6.782443 -0.022712 -0.664600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491015 0.000000 3 C 2.479356 1.343879 0.000000 4 C 2.919496 2.478964 1.490786 0.000000 5 C 2.513545 2.887775 2.538481 1.482811 0.000000 6 C 1.481885 2.537726 2.887577 2.513514 1.411366 7 H 2.191950 1.087189 2.134887 3.483827 3.972864 8 H 3.484232 2.134985 1.087187 2.191821 3.498619 9 H 3.455598 3.911901 3.456573 2.156685 1.083893 10 H 2.156680 3.457051 3.912862 3.456581 2.168235 11 O 4.141848 3.574037 2.360422 1.227798 2.380328 12 O 1.227955 2.360411 3.574219 4.141965 3.637493 13 C 3.214187 3.517293 3.516742 3.212066 2.719383 14 H 4.191271 4.422676 4.421051 4.186740 3.785823 15 H 2.811051 2.706709 2.706476 2.809731 2.773745 16 C 3.861185 4.159656 3.767993 2.856359 2.221287 17 H 4.571923 4.572440 3.873900 2.842560 2.674259 18 C 4.377083 5.063428 4.874400 3.882417 2.788820 19 H 5.283022 5.968565 5.661793 4.489403 3.406909 20 C 2.862747 3.772174 4.163488 3.864821 2.868051 21 H 2.849067 3.877358 4.575191 4.574552 3.657788 22 C 3.884269 4.875486 5.064827 4.378539 3.125039 23 H 4.491917 5.663565 5.970852 5.285774 3.922205 6 7 8 9 10 6 C 0.000000 7 H 3.497791 0.000000 8 H 3.972687 2.512112 0.000000 9 H 2.167887 4.994988 4.321781 0.000000 10 H 1.083798 4.322137 4.995990 2.498129 0.000000 11 O 3.637099 4.486030 2.580981 2.598624 4.488426 12 O 2.380088 2.580648 4.486114 4.487827 2.599064 13 C 2.721922 4.285523 4.284634 3.453811 3.453919 14 H 3.789599 5.059446 5.056748 4.435757 4.437567 15 H 2.775276 3.376805 3.376435 3.711857 3.711573 16 C 2.864320 5.117517 4.514902 2.529610 3.487900 17 H 3.654759 5.519984 4.409161 2.839197 4.361571 18 C 3.124356 6.035805 5.737475 2.730169 3.307491 19 H 3.919964 6.982490 6.487279 3.000874 3.953606 20 C 2.230201 4.518391 5.120559 3.493846 2.535579 21 H 2.682160 4.411931 5.521836 4.366676 2.845663 22 C 2.792932 5.738254 6.036969 3.311463 2.731450 23 H 3.411910 6.488533 6.984486 3.959267 3.003913 11 12 13 14 15 11 O 0.000000 12 O 5.359729 0.000000 13 C 4.020824 4.024424 0.000000 14 H 4.864409 4.872036 1.102571 0.000000 15 H 3.686390 3.688471 1.089611 1.768353 0.000000 16 C 3.335375 4.849940 1.509156 2.126647 2.219574 17 H 2.917555 5.661863 2.295234 2.703739 2.713661 18 C 4.386955 5.172427 2.335385 2.770074 3.297671 19 H 4.777274 6.088509 3.381881 3.727970 4.313746 20 C 4.852123 3.342465 1.508755 2.126586 2.219175 21 H 5.663266 2.926003 2.295322 2.706469 2.712302 22 C 5.172909 4.389676 2.335312 2.770540 3.297355 23 H 6.090469 4.780529 3.381800 3.728647 4.313307 16 17 18 19 20 16 C 0.000000 17 H 1.084612 0.000000 18 C 1.406254 2.210350 0.000000 19 H 2.216225 2.655169 1.084925 0.000000 20 C 2.310600 3.364425 2.282328 3.324211 0.000000 21 H 3.364395 4.389755 3.320940 4.326369 1.084530 22 C 2.282643 3.320792 1.399178 2.212600 1.405721 23 H 3.324496 4.326215 2.212567 2.657604 2.215780 21 22 23 21 H 0.000000 22 C 2.210557 0.000000 23 H 2.655414 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196507 -1.459880 -0.249844 2 6 0 -2.191328 -0.672027 0.532938 3 6 0 -2.191393 0.671852 0.533183 4 6 0 -1.196203 1.459617 -0.248780 5 6 0 -0.109409 0.705460 -0.918745 6 6 0 -0.110930 -0.705904 -0.919938 7 1 0 -2.930817 -1.256199 1.075044 8 1 0 -2.930842 1.255912 1.075460 9 1 0 0.352070 1.248729 -1.735275 10 1 0 0.353637 -1.249400 -1.734437 11 8 0 -1.303703 2.679725 -0.334021 12 8 0 -1.305210 -2.680003 -0.335606 13 6 0 1.154383 0.001363 1.383889 14 1 0 1.823354 0.005142 2.260317 15 1 0 0.129276 0.000272 1.753220 16 6 0 1.545241 1.155328 0.493300 17 1 0 1.364237 2.195225 0.742770 18 6 0 2.610632 0.699218 -0.303228 19 1 0 3.240155 1.327892 -0.924140 20 6 0 1.549616 -1.155260 0.499379 21 1 0 1.367958 -2.194521 0.750658 22 6 0 2.612367 -0.699955 -0.300189 23 1 0 3.243471 -1.329704 -0.918403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239866 0.8868691 0.5915710 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5229431899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 -0.000038 -0.000014 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534200 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057110 0.000020425 0.000024259 2 6 0.000001868 0.000010257 -0.000004495 3 6 -0.000004286 -0.000002880 0.000006584 4 6 -0.000017059 0.000013747 -0.000029994 5 6 0.000056908 -0.000053825 -0.000018202 6 6 -0.000124638 0.000021789 0.000061343 7 1 0.000000115 0.000000623 -0.000000141 8 1 -0.000000249 0.000000637 0.000001254 9 1 -0.000001695 0.000004893 0.000013114 10 1 0.000006548 0.000009696 -0.000025733 11 8 0.000005056 -0.000008140 0.000000007 12 8 -0.000010978 -0.000012108 0.000002303 13 6 -0.000010786 -0.000011388 0.000037017 14 1 0.000003870 -0.000001544 0.000001430 15 1 0.000003220 0.000003734 -0.000001354 16 6 -0.000052991 -0.000004295 0.000010271 17 1 0.000009622 0.000007575 -0.000007133 18 6 0.000025534 -0.000012362 0.000024895 19 1 -0.000003452 0.000000814 0.000003752 20 6 0.000141729 -0.000005617 -0.000063764 21 1 -0.000025457 0.000011460 0.000024006 22 6 -0.000060449 0.000005901 -0.000055481 23 1 0.000000459 0.000000608 -0.000003939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141729 RMS 0.000032307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063497 RMS 0.000010957 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02572 0.00310 0.00424 0.00508 0.00845 Eigenvalues --- 0.01256 0.01284 0.01458 0.01592 0.01805 Eigenvalues --- 0.02002 0.02150 0.02354 0.02810 0.02873 Eigenvalues --- 0.02986 0.03431 0.03612 0.03713 0.04076 Eigenvalues --- 0.04221 0.04792 0.05006 0.05067 0.05314 Eigenvalues --- 0.06628 0.07040 0.07373 0.08349 0.09170 Eigenvalues --- 0.10231 0.10453 0.10934 0.11867 0.14420 Eigenvalues --- 0.15529 0.15832 0.17804 0.20525 0.21609 Eigenvalues --- 0.22794 0.24795 0.25466 0.28508 0.29515 Eigenvalues --- 0.30341 0.30777 0.31460 0.32767 0.35334 Eigenvalues --- 0.36092 0.36197 0.36258 0.36357 0.36447 Eigenvalues --- 0.36585 0.36638 0.36877 0.37186 0.44527 Eigenvalues --- 0.55590 0.81199 0.81413 Eigenvectors required to have negative eigenvalues: R12 R14 D26 D69 D60 1 0.58019 0.57452 0.14250 -0.14244 0.14216 D28 R10 D9 D23 D54 1 -0.14196 -0.11490 -0.11306 0.11211 0.10274 RFO step: Lambda0=6.798539642D-08 Lambda=-1.46589936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149024 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81761 -0.00001 0.00000 -0.00022 -0.00022 2.81739 R2 2.80036 0.00004 0.00000 0.00090 0.00090 2.80126 R3 2.32050 -0.00001 0.00000 -0.00015 -0.00015 2.32035 R4 2.53956 0.00001 0.00000 0.00001 0.00001 2.53957 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81718 0.00001 0.00000 0.00021 0.00021 2.81739 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.80211 -0.00002 0.00000 -0.00086 -0.00086 2.80124 R9 2.32020 0.00001 0.00000 0.00015 0.00015 2.32035 R10 2.66709 0.00003 0.00000 -0.00007 -0.00007 2.66703 R11 2.04826 -0.00001 0.00000 -0.00008 -0.00008 2.04818 R12 4.19762 0.00002 0.00000 0.00937 0.00937 4.20700 R13 2.04808 0.00002 0.00000 0.00010 0.00010 2.04818 R14 4.21447 -0.00006 0.00000 -0.00762 -0.00762 4.20685 R15 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R17 2.85189 0.00001 0.00000 -0.00036 -0.00036 2.85153 R18 2.85113 0.00002 0.00000 0.00040 0.00040 2.85154 R19 2.04962 -0.00001 0.00000 -0.00007 -0.00007 2.04955 R20 2.65744 -0.00001 0.00000 -0.00059 -0.00059 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64406 0.00001 0.00000 0.00013 0.00013 2.64420 R23 2.04946 0.00001 0.00000 0.00008 0.00008 2.04955 R24 2.65643 0.00006 0.00000 0.00043 0.00043 2.65685 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04578 0.00000 0.00000 0.00011 0.00011 2.04589 A2 2.09744 0.00001 0.00000 0.00028 0.00028 2.09771 A3 2.13983 -0.00001 0.00000 -0.00038 -0.00038 2.13945 A4 2.12766 0.00000 0.00000 -0.00015 -0.00015 2.12751 A5 2.01716 0.00000 0.00000 0.00006 0.00006 2.01722 A6 2.13791 0.00000 0.00000 0.00009 0.00009 2.13800 A7 2.12739 0.00001 0.00000 0.00013 0.00013 2.12752 A8 2.13808 -0.00001 0.00000 -0.00009 -0.00009 2.13800 A9 2.01727 0.00000 0.00000 -0.00005 -0.00005 2.01722 A10 2.04599 0.00000 0.00000 -0.00010 -0.00010 2.04589 A11 2.09796 -0.00001 0.00000 -0.00025 -0.00025 2.09771 A12 2.13912 0.00000 0.00000 0.00034 0.00034 2.13946 A13 2.10388 0.00000 0.00000 0.00060 0.00059 2.10447 A14 1.97959 0.00000 0.00000 0.00070 0.00069 1.98028 A15 1.72717 0.00001 0.00000 -0.00031 -0.00031 1.72687 A16 2.09560 0.00000 0.00000 0.00042 0.00042 2.09602 A17 1.77610 -0.00002 0.00000 -0.00194 -0.00194 1.77416 A18 1.63105 0.00000 0.00000 -0.00127 -0.00127 1.62979 A19 2.10505 -0.00001 0.00000 -0.00059 -0.00059 2.10447 A20 1.98089 0.00000 0.00000 -0.00061 -0.00061 1.98028 A21 1.72658 0.00000 0.00000 0.00028 0.00028 1.72686 A22 2.09630 0.00000 0.00000 -0.00028 -0.00028 2.09601 A23 1.77230 0.00002 0.00000 0.00189 0.00189 1.77420 A24 1.62890 0.00000 0.00000 0.00089 0.00089 1.62980 A25 1.87694 0.00000 0.00000 -0.00002 -0.00002 1.87692 A26 1.88528 0.00000 0.00000 0.00021 0.00021 1.88549 A27 1.88567 0.00001 0.00000 -0.00017 -0.00017 1.88550 A28 2.03136 0.00001 0.00000 -0.00005 -0.00005 2.03131 A29 2.03130 -0.00001 0.00000 0.00001 0.00001 2.03131 A30 1.74404 0.00000 0.00000 0.00003 0.00003 1.74407 A31 1.59815 0.00000 0.00000 -0.00199 -0.00199 1.59616 A32 1.78859 0.00000 0.00000 -0.00008 -0.00008 1.78851 A33 1.70984 0.00000 0.00000 -0.00161 -0.00161 1.70823 A34 2.15815 0.00000 0.00000 0.00043 0.00043 2.15858 A35 1.85716 0.00001 0.00000 0.00047 0.00047 1.85762 A36 2.17449 0.00000 0.00000 0.00069 0.00069 2.17518 A37 2.18440 -0.00001 0.00000 0.00006 0.00006 2.18446 A38 1.90081 0.00002 0.00000 0.00008 0.00008 1.90088 A39 2.18951 -0.00001 0.00000 -0.00004 -0.00004 2.18946 A40 1.59438 0.00001 0.00000 0.00182 0.00182 1.59620 A41 1.78832 0.00000 0.00000 0.00016 0.00016 1.78848 A42 1.70688 0.00000 0.00000 0.00137 0.00137 1.70825 A43 2.15904 0.00000 0.00000 -0.00046 -0.00046 2.15858 A44 1.85793 0.00000 0.00000 -0.00031 -0.00031 1.85762 A45 2.17583 0.00000 0.00000 -0.00066 -0.00066 2.17517 A46 1.90095 -0.00002 0.00000 -0.00007 -0.00007 1.90088 A47 2.18945 0.00001 0.00000 0.00002 0.00002 2.18947 A48 2.18448 0.00001 0.00000 -0.00002 -0.00002 2.18447 D1 0.10988 0.00000 0.00000 0.00011 0.00011 0.10998 D2 -3.06346 0.00000 0.00000 0.00038 0.00038 -3.06308 D3 -3.01457 0.00000 0.00000 -0.00039 -0.00039 -3.01497 D4 0.09528 0.00000 0.00000 -0.00013 -0.00013 0.09515 D5 -0.10699 0.00000 0.00000 -0.00147 -0.00147 -0.10846 D6 -2.78128 0.00001 0.00000 0.00179 0.00179 -2.77948 D7 1.79834 0.00001 0.00000 0.00081 0.00081 1.79914 D8 3.01701 0.00000 0.00000 -0.00095 -0.00095 3.01606 D9 0.34272 0.00001 0.00000 0.00232 0.00232 0.34504 D10 -1.36085 0.00001 0.00000 0.00133 0.00133 -1.35952 D11 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D12 3.10767 0.00000 0.00000 0.00026 0.00026 3.10794 D13 -3.10820 0.00000 0.00000 0.00027 0.00027 -3.10793 D14 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D15 -0.11007 0.00000 0.00000 0.00009 0.00008 -0.10998 D16 3.01537 0.00000 0.00000 -0.00041 -0.00041 3.01496 D17 3.06272 0.00000 0.00000 0.00036 0.00036 3.06308 D18 -0.09502 0.00000 0.00000 -0.00013 -0.00013 -0.09516 D19 0.10989 0.00000 0.00000 -0.00144 -0.00144 0.10844 D20 2.77720 0.00000 0.00000 0.00230 0.00230 2.77950 D21 -1.80004 0.00001 0.00000 0.00091 0.00091 -1.79913 D22 -3.01514 0.00000 0.00000 -0.00093 -0.00093 -3.01607 D23 -0.34783 0.00000 0.00000 0.00281 0.00281 -0.34501 D24 1.35812 0.00001 0.00000 0.00142 0.00142 1.35954 D25 -0.00211 0.00000 0.00000 0.00212 0.00212 0.00001 D26 2.64161 -0.00001 0.00000 -0.00145 -0.00145 2.64015 D27 -1.88270 0.00000 0.00000 0.00072 0.00072 -1.88198 D28 -2.63821 0.00000 0.00000 -0.00195 -0.00195 -2.64016 D29 0.00550 -0.00001 0.00000 -0.00553 -0.00553 -0.00002 D30 1.76439 -0.00001 0.00000 -0.00335 -0.00336 1.76103 D31 1.88135 0.00001 0.00000 0.00065 0.00065 1.88200 D32 -1.75813 0.00000 0.00000 -0.00292 -0.00292 -1.76105 D33 0.00076 0.00000 0.00000 -0.00075 -0.00075 0.00001 D34 1.49800 0.00000 0.00000 0.00058 0.00058 1.49858 D35 -0.68398 0.00000 0.00000 0.00072 0.00072 -0.68326 D36 -2.92105 0.00000 0.00000 0.00063 0.00064 -2.92041 D37 -0.66517 0.00000 0.00000 0.00069 0.00069 -0.66448 D38 -2.84716 0.00000 0.00000 0.00083 0.00083 -2.84632 D39 1.19896 0.00000 0.00000 0.00074 0.00074 1.19971 D40 -2.78902 0.00000 0.00000 0.00100 0.00099 -2.78802 D41 1.31218 0.00000 0.00000 0.00114 0.00114 1.31332 D42 -0.92488 0.00000 0.00000 0.00105 0.00105 -0.92383 D43 -1.49924 0.00000 0.00000 0.00064 0.00064 -1.49860 D44 0.68253 0.00000 0.00000 0.00071 0.00071 0.68325 D45 2.91981 0.00000 0.00000 0.00059 0.00059 2.92039 D46 0.66374 0.00000 0.00000 0.00073 0.00073 0.66447 D47 2.84551 0.00000 0.00000 0.00080 0.00080 2.84631 D48 -1.20040 0.00000 0.00000 0.00067 0.00067 -1.19973 D49 2.78696 0.00000 0.00000 0.00105 0.00105 2.78801 D50 -1.31445 0.00000 0.00000 0.00112 0.00112 -1.31333 D51 0.92282 0.00000 0.00000 0.00100 0.00100 0.92382 D52 -3.09349 0.00000 0.00000 -0.00177 -0.00177 -3.09527 D53 -1.24110 0.00000 0.00000 -0.00317 -0.00317 -1.24427 D54 1.46571 0.00000 0.00000 0.00047 0.00047 1.46618 D55 -0.98148 0.00000 0.00000 -0.00167 -0.00167 -0.98315 D56 0.87092 0.00000 0.00000 -0.00307 -0.00307 0.86785 D57 -2.70546 0.00000 0.00000 0.00058 0.00058 -2.70489 D58 1.22094 -0.00001 0.00000 -0.00167 -0.00167 1.21927 D59 3.07333 -0.00001 0.00000 -0.00306 -0.00306 3.07027 D60 -0.50305 0.00000 0.00000 0.00058 0.00058 -0.50247 D61 3.09737 0.00000 0.00000 -0.00213 -0.00213 3.09524 D62 1.24775 -0.00001 0.00000 -0.00350 -0.00350 1.24425 D63 -1.46600 0.00000 0.00000 -0.00017 -0.00017 -1.46617 D64 0.98510 0.00000 0.00000 -0.00197 -0.00197 0.98313 D65 -0.86452 -0.00001 0.00000 -0.00335 -0.00335 -0.86787 D66 2.70491 0.00000 0.00000 -0.00001 -0.00001 2.70489 D67 -1.21735 0.00000 0.00000 -0.00194 -0.00194 -1.21930 D68 -3.06698 -0.00001 0.00000 -0.00331 -0.00331 -3.07029 D69 0.50245 0.00000 0.00000 0.00002 0.00002 0.50247 D70 1.70205 0.00000 0.00000 0.00211 0.00211 1.70416 D71 -1.30608 0.00000 0.00000 0.00136 0.00136 -1.30472 D72 -2.94028 0.00000 0.00000 -0.00040 -0.00040 -2.94069 D73 0.33477 0.00000 0.00000 -0.00115 -0.00115 0.33362 D74 -0.23865 0.00001 0.00000 0.00320 0.00320 -0.23545 D75 3.03640 0.00001 0.00000 0.00245 0.00245 3.03886 D76 -0.00132 0.00000 0.00000 0.00133 0.00133 0.00001 D77 3.00763 0.00000 0.00000 0.00078 0.00078 3.00840 D78 -3.00896 0.00000 0.00000 0.00056 0.00056 -3.00839 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 1.30325 0.00001 0.00000 0.00150 0.00150 1.30475 D81 -1.70616 0.00001 0.00000 0.00205 0.00205 -1.70411 D82 -0.33285 0.00000 0.00000 -0.00079 -0.00079 -0.33363 D83 2.94093 0.00000 0.00000 -0.00024 -0.00024 2.94068 D84 -3.04136 0.00001 0.00000 0.00252 0.00252 -3.03884 D85 0.23241 0.00001 0.00000 0.00307 0.00307 0.23547 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006087 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-6.989553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340656 0.104647 -0.008234 2 6 0 -1.344002 -0.682713 0.772483 3 6 0 -1.345117 -2.026593 0.774656 4 6 0 -2.343074 -2.814826 -0.003517 5 6 0 -3.430611 -2.060934 -0.671559 6 6 0 -3.429452 -0.649607 -0.673836 7 1 0 -0.602458 -0.098335 1.311549 8 1 0 -0.604540 -2.610452 1.315612 9 1 0 -3.896686 -2.605308 -1.484674 10 1 0 -3.894618 -0.107098 -1.488720 11 8 0 -2.236246 -4.035168 -0.087381 12 8 0 -2.231818 1.324532 -0.096047 13 6 0 -4.687913 -1.350485 1.634525 14 1 0 -5.354085 -1.348481 2.513086 15 1 0 -3.661634 -1.350762 2.000608 16 6 0 -5.084734 -2.506913 0.750115 17 1 0 -4.903581 -3.546235 1.001694 18 6 0 -6.150646 -2.051604 -0.045620 19 1 0 -6.783328 -2.681277 -0.662297 20 6 0 -5.082756 -0.196272 0.746339 21 1 0 -4.899839 0.843556 0.994533 22 6 0 -6.149456 -0.652359 -0.047904 23 1 0 -6.781066 -0.023625 -0.666634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490897 0.000000 3 C 2.479153 1.343883 0.000000 4 C 2.919478 2.479158 1.490900 0.000000 5 C 2.513512 2.887678 2.538110 1.482353 0.000000 6 C 1.482364 2.538117 2.887677 2.513508 1.411329 7 H 2.191885 1.087188 2.134942 3.484030 3.972777 8 H 3.484025 2.134940 1.087188 2.191887 3.498212 9 H 3.456149 3.912458 3.456876 2.156719 1.083848 10 H 2.156727 3.456879 3.912453 3.456141 2.168071 11 O 4.141888 3.574132 2.360422 1.227876 2.380204 12 O 1.227875 2.360422 3.574130 4.141887 3.637265 13 C 3.213360 3.517211 3.517213 3.213370 2.720950 14 H 4.189199 4.421958 4.421968 4.189230 3.788048 15 H 2.810452 2.706658 2.706651 2.810445 2.774561 16 C 3.863328 4.161884 3.770417 2.859977 2.226247 17 H 4.573564 4.574156 3.876020 2.846332 2.678720 18 C 4.377995 5.064285 4.875099 3.883540 2.791143 19 H 5.284553 5.969850 5.662825 4.490844 3.409637 20 C 2.859903 3.770357 4.161830 3.863285 2.866528 21 H 2.846216 3.875923 4.574075 4.573502 3.656577 22 C 3.883502 4.875074 5.064267 4.377989 3.124924 23 H 4.490789 5.662784 5.969820 5.284535 3.921250 6 7 8 9 10 6 C 0.000000 7 H 3.498221 0.000000 8 H 3.972775 2.512120 0.000000 9 H 2.168072 4.995570 4.322020 0.000000 10 H 1.083850 4.322025 4.995565 2.498215 0.000000 11 O 3.637265 4.486081 2.580828 2.598844 4.488172 12 O 2.380208 2.580832 4.486080 4.488175 2.598847 13 C 2.720935 4.285223 4.285225 3.453987 3.453981 14 H 3.788022 5.058114 5.058131 4.436859 4.436838 15 H 2.774559 3.376675 3.376664 3.711648 3.711656 16 C 2.866562 5.119302 4.516928 2.532869 3.491113 17 H 3.656626 5.521204 4.410894 2.842747 4.364383 18 C 3.124924 6.036518 5.737992 2.730898 3.309578 19 H 3.921262 6.983610 6.488032 3.002462 3.956515 20 C 2.226168 4.516871 5.119253 3.491080 2.532807 21 H 2.678625 4.410799 5.521128 4.364339 2.842667 22 C 2.791096 5.737965 6.036505 3.309576 2.730852 23 H 3.409578 6.487988 6.983584 3.956504 3.002395 11 12 13 14 15 11 O 0.000000 12 O 5.359709 0.000000 13 C 4.022830 4.022810 0.000000 14 H 4.868433 4.868380 1.102569 0.000000 15 H 3.687474 3.687483 1.089617 1.768341 0.000000 16 C 3.339288 4.851298 1.508965 2.126637 2.219377 17 H 2.922297 5.662838 2.295280 2.705066 2.713000 18 C 4.388485 5.172818 2.335389 2.770536 3.297485 19 H 4.779070 6.089612 3.381887 3.728557 4.313503 20 C 4.851272 3.339207 1.508968 2.126641 2.219376 21 H 5.662793 2.922164 2.295282 2.705064 2.713000 22 C 5.172831 4.388428 2.335392 2.770537 3.297488 23 H 6.089615 4.778991 3.381891 3.728558 4.313506 16 17 18 19 20 16 C 0.000000 17 H 1.084573 0.000000 18 C 1.405941 2.210420 0.000000 19 H 2.215972 2.655271 1.084926 0.000000 20 C 2.310646 3.364457 2.282509 3.324372 0.000000 21 H 3.364457 4.389799 3.320902 4.326322 1.084574 22 C 2.282508 3.320901 1.399248 2.212641 1.405947 23 H 3.324371 4.326321 2.212643 2.657656 2.215978 21 22 23 21 H 0.000000 22 C 2.210425 0.000000 23 H 2.655277 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196468 -1.459742 -0.249304 2 6 0 -2.191393 -0.671950 0.533180 3 6 0 -2.191400 0.671932 0.533177 4 6 0 -1.196486 1.459736 -0.249315 5 6 0 -0.110363 0.705670 -0.919457 6 6 0 -0.110344 -0.705659 -0.919449 7 1 0 -2.930797 -1.256073 1.075454 8 1 0 -2.930810 1.256048 1.075449 9 1 0 0.352770 1.249116 -1.734872 10 1 0 0.352786 -1.249099 -1.734872 11 8 0 -1.304594 2.679851 -0.334826 12 8 0 -1.304550 -2.679858 -0.334812 13 6 0 1.154573 0.000006 1.383920 14 1 0 1.823427 -0.000019 2.260443 15 1 0 0.129417 0.000020 1.753136 16 6 0 1.547720 1.155331 0.496433 17 1 0 1.366465 2.194908 0.746883 18 6 0 2.611579 0.699623 -0.301818 19 1 0 3.241845 1.328824 -0.921443 20 6 0 1.547670 -1.155314 0.496398 21 1 0 1.366385 -2.194891 0.746832 22 6 0 2.611556 -0.699625 -0.301837 23 1 0 3.241801 -1.328832 -0.921477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239485 0.8867582 0.5915314 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4996392569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000022 0.000023 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534898 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000290 -0.000000807 -0.000001817 2 6 0.000000005 -0.000000023 0.000000265 3 6 0.000000128 -0.000000228 0.000000184 4 6 0.000001895 -0.000000600 0.000000618 5 6 -0.000003284 0.000004708 0.000000817 6 6 -0.000001547 -0.000003641 0.000002334 7 1 -0.000000240 -0.000000017 0.000000713 8 1 -0.000000213 -0.000000006 0.000000644 9 1 0.000000425 0.000000033 -0.000000331 10 1 0.000001683 -0.000000434 -0.000000007 11 8 -0.000000358 0.000001013 0.000000258 12 8 -0.000000255 -0.000000435 0.000000482 13 6 -0.000002917 0.000000687 0.000002342 14 1 -0.000000190 0.000000320 -0.000000652 15 1 -0.000000145 -0.000000309 -0.000000541 16 6 0.000002288 -0.000000232 -0.000003949 17 1 -0.000000816 -0.000000092 0.000001122 18 6 0.000001208 -0.000003570 -0.000000395 19 1 0.000000188 -0.000000059 -0.000000526 20 6 0.000000457 0.000000216 -0.000004616 21 1 -0.000001876 -0.000000336 0.000001569 22 6 0.000003035 0.000003844 0.000002019 23 1 0.000000237 -0.000000034 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003588 RMS 0.000000668 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02564 0.00310 0.00424 0.00504 0.00845 Eigenvalues --- 0.01251 0.01284 0.01448 0.01592 0.01806 Eigenvalues --- 0.02002 0.02150 0.02353 0.02812 0.02878 Eigenvalues --- 0.02994 0.03431 0.03612 0.03714 0.04076 Eigenvalues --- 0.04224 0.04792 0.05005 0.05067 0.05314 Eigenvalues --- 0.06628 0.07045 0.07373 0.08352 0.09170 Eigenvalues --- 0.10232 0.10454 0.10934 0.11867 0.14418 Eigenvalues --- 0.15522 0.15832 0.17804 0.20524 0.21609 Eigenvalues --- 0.22791 0.24795 0.25465 0.28507 0.29505 Eigenvalues --- 0.30339 0.30776 0.31460 0.32767 0.35334 Eigenvalues --- 0.36091 0.36197 0.36257 0.36356 0.36446 Eigenvalues --- 0.36585 0.36638 0.36876 0.37184 0.44502 Eigenvalues --- 0.55588 0.81199 0.81413 Eigenvectors required to have negative eigenvalues: R12 R14 D69 D60 D26 1 0.57839 0.57648 -0.14224 0.14221 0.14216 D28 R10 D9 D23 D63 1 -0.14182 -0.11571 -0.11322 0.11271 -0.10231 RFO step: Lambda0=5.115603600D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R2 2.80126 0.00000 0.00000 -0.00001 -0.00001 2.80125 R3 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.80124 0.00000 0.00000 0.00001 0.00001 2.80125 R9 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R10 2.66703 0.00000 0.00000 -0.00002 -0.00002 2.66700 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 4.20700 0.00000 0.00000 -0.00004 -0.00004 4.20696 R13 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R14 4.20685 0.00000 0.00000 0.00011 0.00011 4.20695 R15 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R18 2.85154 0.00000 0.00000 0.00000 0.00000 2.85153 R19 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R20 2.65684 0.00000 0.00000 -0.00001 -0.00001 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64420 0.00000 0.00000 0.00001 0.00001 2.64421 R23 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R24 2.65685 0.00000 0.00000 -0.00002 -0.00002 2.65683 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A3 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A4 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A5 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A6 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A7 2.12752 0.00000 0.00000 0.00000 0.00000 2.12751 A8 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A9 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A10 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A11 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A12 2.13946 0.00000 0.00000 -0.00001 -0.00001 2.13945 A13 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A14 1.98028 0.00000 0.00000 -0.00001 -0.00001 1.98028 A15 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A16 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A17 1.77416 0.00000 0.00000 0.00002 0.00002 1.77418 A18 1.62979 0.00000 0.00000 0.00000 0.00000 1.62979 A19 2.10447 0.00000 0.00000 0.00001 0.00001 2.10447 A20 1.98028 0.00000 0.00000 0.00000 0.00000 1.98028 A21 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A22 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A23 1.77420 0.00000 0.00000 -0.00001 -0.00001 1.77418 A24 1.62980 0.00000 0.00000 -0.00001 -0.00001 1.62979 A25 1.87692 0.00000 0.00000 0.00000 0.00000 1.87692 A26 1.88549 0.00000 0.00000 0.00000 0.00000 1.88550 A27 1.88550 0.00000 0.00000 0.00000 0.00000 1.88550 A28 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A29 2.03131 0.00000 0.00000 0.00000 0.00000 2.03130 A30 1.74407 0.00000 0.00000 0.00000 0.00000 1.74407 A31 1.59616 0.00000 0.00000 0.00002 0.00002 1.59618 A32 1.78851 0.00000 0.00000 0.00001 0.00001 1.78852 A33 1.70823 0.00000 0.00000 -0.00001 -0.00001 1.70823 A34 2.15858 0.00000 0.00000 -0.00001 -0.00001 2.15857 A35 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A36 2.17518 0.00000 0.00000 0.00000 0.00000 2.17517 A37 2.18446 0.00000 0.00000 0.00000 0.00000 2.18447 A38 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A39 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A40 1.59620 0.00000 0.00000 -0.00002 -0.00002 1.59618 A41 1.78848 0.00000 0.00000 0.00004 0.00004 1.78852 A42 1.70825 0.00000 0.00000 -0.00002 -0.00002 1.70823 A43 2.15858 0.00000 0.00000 -0.00001 -0.00001 2.15857 A44 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A45 2.17517 0.00000 0.00000 0.00000 0.00000 2.17518 A46 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A47 2.18947 0.00000 0.00000 0.00000 0.00000 2.18946 A48 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 0.10998 0.00000 0.00000 0.00000 0.00000 0.10999 D2 -3.06308 0.00000 0.00000 0.00001 0.00001 -3.06307 D3 -3.01497 0.00000 0.00000 0.00001 0.00001 -3.01496 D4 0.09515 0.00000 0.00000 0.00001 0.00001 0.09516 D5 -0.10846 0.00000 0.00000 0.00001 0.00001 -0.10845 D6 -2.77948 0.00000 0.00000 -0.00001 -0.00001 -2.77949 D7 1.79914 0.00000 0.00000 0.00000 0.00000 1.79914 D8 3.01606 0.00000 0.00000 0.00000 0.00000 3.01606 D9 0.34504 0.00000 0.00000 -0.00001 -0.00001 0.34503 D10 -1.35952 0.00000 0.00000 0.00000 0.00000 -1.35952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.10794 0.00000 0.00000 0.00000 0.00000 3.10794 D13 -3.10793 0.00000 0.00000 -0.00001 -0.00001 -3.10794 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.10998 0.00000 0.00000 0.00000 0.00000 -0.10999 D16 3.01496 0.00000 0.00000 0.00000 0.00000 3.01496 D17 3.06308 0.00000 0.00000 -0.00001 -0.00001 3.06307 D18 -0.09516 0.00000 0.00000 -0.00001 -0.00001 -0.09516 D19 0.10844 0.00000 0.00000 0.00002 0.00002 0.10846 D20 2.77950 0.00000 0.00000 -0.00001 -0.00001 2.77950 D21 -1.79913 0.00000 0.00000 -0.00001 -0.00001 -1.79914 D22 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01606 D23 -0.34501 0.00000 0.00000 -0.00001 -0.00001 -0.34502 D24 1.35954 0.00000 0.00000 -0.00001 -0.00001 1.35952 D25 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 D27 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88200 D28 -2.64016 0.00000 0.00000 0.00001 0.00001 -2.64015 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 1.76103 0.00000 0.00000 0.00000 0.00000 1.76103 D31 1.88200 0.00000 0.00000 0.00000 0.00000 1.88200 D32 -1.76105 0.00000 0.00000 0.00001 0.00001 -1.76103 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D35 -0.68326 0.00000 0.00000 0.00002 0.00002 -0.68324 D36 -2.92041 0.00000 0.00000 0.00002 0.00002 -2.92039 D37 -0.66448 0.00000 0.00000 0.00001 0.00001 -0.66447 D38 -2.84632 0.00000 0.00000 0.00001 0.00001 -2.84631 D39 1.19971 0.00000 0.00000 0.00001 0.00001 1.19972 D40 -2.78802 0.00000 0.00000 0.00001 0.00001 -2.78802 D41 1.31332 0.00000 0.00000 0.00001 0.00001 1.31333 D42 -0.92383 0.00000 0.00000 0.00001 0.00001 -0.92382 D43 -1.49860 0.00000 0.00000 0.00000 0.00000 -1.49860 D44 0.68325 0.00000 0.00000 -0.00001 -0.00001 0.68324 D45 2.92039 0.00000 0.00000 0.00000 0.00000 2.92039 D46 0.66447 0.00000 0.00000 0.00001 0.00001 0.66447 D47 2.84631 0.00000 0.00000 0.00000 0.00000 2.84631 D48 -1.19973 0.00000 0.00000 0.00001 0.00001 -1.19972 D49 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D50 -1.31333 0.00000 0.00000 0.00000 0.00000 -1.31333 D51 0.92382 0.00000 0.00000 0.00000 0.00000 0.92382 D52 -3.09527 0.00000 0.00000 0.00001 0.00001 -3.09526 D53 -1.24427 0.00000 0.00000 0.00004 0.00004 -1.24423 D54 1.46618 0.00000 0.00000 0.00001 0.00001 1.46619 D55 -0.98315 0.00000 0.00000 0.00001 0.00001 -0.98314 D56 0.86785 0.00000 0.00000 0.00004 0.00004 0.86789 D57 -2.70489 0.00000 0.00000 0.00001 0.00001 -2.70487 D58 1.21927 0.00000 0.00000 0.00001 0.00001 1.21928 D59 3.07027 0.00000 0.00000 0.00004 0.00004 3.07031 D60 -0.50247 0.00000 0.00000 0.00001 0.00001 -0.50246 D61 3.09524 0.00000 0.00000 0.00001 0.00001 3.09525 D62 1.24425 0.00000 0.00000 -0.00002 -0.00002 1.24423 D63 -1.46617 0.00000 0.00000 -0.00002 -0.00002 -1.46619 D64 0.98313 0.00000 0.00000 0.00001 0.00001 0.98313 D65 -0.86787 0.00000 0.00000 -0.00002 -0.00002 -0.86789 D66 2.70489 0.00000 0.00000 -0.00002 -0.00002 2.70487 D67 -1.21930 0.00000 0.00000 0.00002 0.00002 -1.21928 D68 -3.07029 0.00000 0.00000 -0.00001 -0.00001 -3.07030 D69 0.50247 0.00000 0.00000 -0.00001 -0.00001 0.50246 D70 1.70416 0.00000 0.00000 -0.00002 -0.00002 1.70414 D71 -1.30472 0.00000 0.00000 -0.00002 -0.00002 -1.30474 D72 -2.94069 0.00000 0.00000 0.00000 0.00000 -2.94069 D73 0.33362 0.00000 0.00000 0.00000 0.00000 0.33362 D74 -0.23545 0.00000 0.00000 -0.00003 -0.00003 -0.23549 D75 3.03886 0.00000 0.00000 -0.00003 -0.00003 3.03882 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 3.00840 0.00000 0.00000 0.00000 0.00000 3.00840 D78 -3.00839 0.00000 0.00000 -0.00001 -0.00001 -3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.30475 0.00000 0.00000 -0.00001 -0.00001 1.30474 D81 -1.70411 0.00000 0.00000 -0.00002 -0.00002 -1.70413 D82 -0.33363 0.00000 0.00000 0.00001 0.00001 -0.33362 D83 2.94068 0.00000 0.00000 0.00001 0.00001 2.94069 D84 -3.03884 0.00000 0.00000 0.00002 0.00002 -3.03883 D85 0.23547 0.00000 0.00000 0.00001 0.00001 0.23549 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.090881D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4824 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4909 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,16) 2.2262 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2262 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.509 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4059 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3992 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.221 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1901 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8976 -DE/DX = 0.0 ! ! A5 A(1,2,7) 115.5782 -DE/DX = 0.0 ! ! A6 A(3,2,7) 122.4984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8978 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4983 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.5781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.221 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1897 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.582 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5774 -DE/DX = 0.0 ! ! A14 A(4,5,9) 113.4619 -DE/DX = 0.0 ! ! A15 A(4,5,16) 98.9423 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.0928 -DE/DX = 0.0 ! ! A17 A(6,5,16) 101.6521 -DE/DX = 0.0 ! ! A18 A(9,5,16) 93.38 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.577 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.4617 -DE/DX = 0.0 ! ! A21 A(1,6,20) 98.9416 -DE/DX = 0.0 ! ! A22 A(5,6,10) 120.0926 -DE/DX = 0.0 ! ! A23 A(5,6,20) 101.6539 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3805 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.5396 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.0308 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.031 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.3856 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.3852 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9277 -DE/DX = 0.0 ! ! A31 A(5,16,13) 91.4535 -DE/DX = 0.0 ! ! A32 A(5,16,17) 102.4741 -DE/DX = 0.0 ! ! A33 A(5,16,18) 97.8745 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6776 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.434 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6284 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1606 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9126 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.447 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4557 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4726 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8754 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6775 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4337 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.6282 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.9123 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4472 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1606 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.3016 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -175.5015 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -172.7449 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 5.452 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -6.2143 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -159.2528 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) 103.0834 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 172.8076 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 19.7692 -DE/DX = 0.0 ! ! D10 D(12,1,6,20) -77.8947 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 178.0716 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -178.0713 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -6.3017 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 172.7445 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 175.5017 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) -5.4521 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 6.2133 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 159.2537 -DE/DX = 0.0 ! ! D21 D(3,4,5,16) -103.0827 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) -172.8083 -DE/DX = 0.0 ! ! D23 D(11,4,5,9) -19.7679 -DE/DX = 0.0 ! ! D24 D(11,4,5,16) 77.8957 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 151.2696 -DE/DX = 0.0 ! ! D27 D(4,5,6,20) -107.8294 -DE/DX = 0.0 ! ! D28 D(9,5,6,1) -151.2702 -DE/DX = 0.0 ! ! D29 D(9,5,6,10) -0.0013 -DE/DX = 0.0 ! ! D30 D(9,5,6,20) 100.8996 -DE/DX = 0.0 ! ! D31 D(16,5,6,1) 107.8306 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) -100.9005 -DE/DX = 0.0 ! ! D33 D(16,5,6,20) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,16,13) 85.8624 -DE/DX = 0.0 ! ! D35 D(4,5,16,17) -39.1478 -DE/DX = 0.0 ! ! D36 D(4,5,16,18) -167.3272 -DE/DX = 0.0 ! ! D37 D(6,5,16,13) -38.0721 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -163.0823 -DE/DX = 0.0 ! ! D39 D(6,5,16,18) 68.7382 -DE/DX = 0.0 ! ! D40 D(9,5,16,13) -159.742 -DE/DX = 0.0 ! ! D41 D(9,5,16,17) 75.2478 -DE/DX = 0.0 ! ! D42 D(9,5,16,18) -52.9316 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) -85.8633 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) 39.1471 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) 167.3262 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) 38.0712 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) 163.0816 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) -68.7393 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) 159.7413 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) -75.2483 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) 52.9308 -DE/DX = 0.0 ! ! D52 D(14,13,16,5) -177.3458 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.2914 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 84.0059 -DE/DX = 0.0 ! ! D55 D(15,13,16,5) -56.3303 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 49.7242 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.9786 -DE/DX = 0.0 ! ! D58 D(20,13,16,5) 69.859 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 175.9134 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.7893 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) 177.3444 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.2902 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -84.0056 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) 56.329 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -49.7251 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.979 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) -69.8605 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -175.9146 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.7895 -DE/DX = 0.0 ! ! D70 D(5,16,18,19) 97.641 -DE/DX = 0.0 ! ! D71 D(5,16,18,22) -74.7549 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -168.489 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.1151 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.4905 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 174.1136 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0005 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.3687 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.3683 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) 74.7568 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) -97.6386 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.1158 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 168.4888 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -174.1129 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 13.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340656 0.104647 -0.008234 2 6 0 -1.344002 -0.682713 0.772483 3 6 0 -1.345117 -2.026593 0.774656 4 6 0 -2.343074 -2.814826 -0.003517 5 6 0 -3.430611 -2.060934 -0.671559 6 6 0 -3.429452 -0.649607 -0.673836 7 1 0 -0.602458 -0.098335 1.311549 8 1 0 -0.604540 -2.610452 1.315612 9 1 0 -3.896686 -2.605308 -1.484674 10 1 0 -3.894618 -0.107098 -1.488720 11 8 0 -2.236246 -4.035168 -0.087381 12 8 0 -2.231818 1.324532 -0.096047 13 6 0 -4.687913 -1.350485 1.634525 14 1 0 -5.354085 -1.348481 2.513086 15 1 0 -3.661634 -1.350762 2.000608 16 6 0 -5.084734 -2.506913 0.750115 17 1 0 -4.903581 -3.546235 1.001694 18 6 0 -6.150646 -2.051604 -0.045620 19 1 0 -6.783328 -2.681277 -0.662297 20 6 0 -5.082756 -0.196272 0.746339 21 1 0 -4.899839 0.843556 0.994533 22 6 0 -6.149456 -0.652359 -0.047904 23 1 0 -6.781066 -0.023625 -0.666634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490897 0.000000 3 C 2.479153 1.343883 0.000000 4 C 2.919478 2.479158 1.490900 0.000000 5 C 2.513512 2.887678 2.538110 1.482353 0.000000 6 C 1.482364 2.538117 2.887677 2.513508 1.411329 7 H 2.191885 1.087188 2.134942 3.484030 3.972777 8 H 3.484025 2.134940 1.087188 2.191887 3.498212 9 H 3.456149 3.912458 3.456876 2.156719 1.083848 10 H 2.156727 3.456879 3.912453 3.456141 2.168071 11 O 4.141888 3.574132 2.360422 1.227876 2.380204 12 O 1.227875 2.360422 3.574130 4.141887 3.637265 13 C 3.213360 3.517211 3.517213 3.213370 2.720950 14 H 4.189199 4.421958 4.421968 4.189230 3.788048 15 H 2.810452 2.706658 2.706651 2.810445 2.774561 16 C 3.863328 4.161884 3.770417 2.859977 2.226247 17 H 4.573564 4.574156 3.876020 2.846332 2.678720 18 C 4.377995 5.064285 4.875099 3.883540 2.791143 19 H 5.284553 5.969850 5.662825 4.490844 3.409637 20 C 2.859903 3.770357 4.161830 3.863285 2.866528 21 H 2.846216 3.875923 4.574075 4.573502 3.656577 22 C 3.883502 4.875074 5.064267 4.377989 3.124924 23 H 4.490789 5.662784 5.969820 5.284535 3.921250 6 7 8 9 10 6 C 0.000000 7 H 3.498221 0.000000 8 H 3.972775 2.512120 0.000000 9 H 2.168072 4.995570 4.322020 0.000000 10 H 1.083850 4.322025 4.995565 2.498215 0.000000 11 O 3.637265 4.486081 2.580828 2.598844 4.488172 12 O 2.380208 2.580832 4.486080 4.488175 2.598847 13 C 2.720935 4.285223 4.285225 3.453987 3.453981 14 H 3.788022 5.058114 5.058131 4.436859 4.436838 15 H 2.774559 3.376675 3.376664 3.711648 3.711656 16 C 2.866562 5.119302 4.516928 2.532869 3.491113 17 H 3.656626 5.521204 4.410894 2.842747 4.364383 18 C 3.124924 6.036518 5.737992 2.730898 3.309578 19 H 3.921262 6.983610 6.488032 3.002462 3.956515 20 C 2.226168 4.516871 5.119253 3.491080 2.532807 21 H 2.678625 4.410799 5.521128 4.364339 2.842667 22 C 2.791096 5.737965 6.036505 3.309576 2.730852 23 H 3.409578 6.487988 6.983584 3.956504 3.002395 11 12 13 14 15 11 O 0.000000 12 O 5.359709 0.000000 13 C 4.022830 4.022810 0.000000 14 H 4.868433 4.868380 1.102569 0.000000 15 H 3.687474 3.687483 1.089617 1.768341 0.000000 16 C 3.339288 4.851298 1.508965 2.126637 2.219377 17 H 2.922297 5.662838 2.295280 2.705066 2.713000 18 C 4.388485 5.172818 2.335389 2.770536 3.297485 19 H 4.779070 6.089612 3.381887 3.728557 4.313503 20 C 4.851272 3.339207 1.508968 2.126641 2.219376 21 H 5.662793 2.922164 2.295282 2.705064 2.713000 22 C 5.172831 4.388428 2.335392 2.770537 3.297488 23 H 6.089615 4.778991 3.381891 3.728558 4.313506 16 17 18 19 20 16 C 0.000000 17 H 1.084573 0.000000 18 C 1.405941 2.210420 0.000000 19 H 2.215972 2.655271 1.084926 0.000000 20 C 2.310646 3.364457 2.282509 3.324372 0.000000 21 H 3.364457 4.389799 3.320902 4.326322 1.084574 22 C 2.282508 3.320901 1.399248 2.212641 1.405947 23 H 3.324371 4.326321 2.212643 2.657656 2.215978 21 22 23 21 H 0.000000 22 C 2.210425 0.000000 23 H 2.655277 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196468 -1.459742 -0.249304 2 6 0 -2.191393 -0.671950 0.533180 3 6 0 -2.191400 0.671932 0.533177 4 6 0 -1.196486 1.459736 -0.249315 5 6 0 -0.110363 0.705670 -0.919457 6 6 0 -0.110344 -0.705659 -0.919449 7 1 0 -2.930797 -1.256073 1.075454 8 1 0 -2.930810 1.256048 1.075449 9 1 0 0.352770 1.249116 -1.734872 10 1 0 0.352786 -1.249099 -1.734872 11 8 0 -1.304594 2.679851 -0.334826 12 8 0 -1.304550 -2.679858 -0.334812 13 6 0 1.154573 0.000006 1.383920 14 1 0 1.823427 -0.000019 2.260443 15 1 0 0.129417 0.000020 1.753136 16 6 0 1.547720 1.155331 0.496433 17 1 0 1.366465 2.194908 0.746883 18 6 0 2.611579 0.699623 -0.301818 19 1 0 3.241845 1.328824 -0.921443 20 6 0 1.547670 -1.155314 0.496398 21 1 0 1.366385 -2.194891 0.746832 22 6 0 2.611556 -0.699625 -0.301837 23 1 0 3.241801 -1.328832 -0.921477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239485 0.8867582 0.5915314 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21098 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57830 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61081 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67942 0.68510 0.72187 0.73958 Alpha virt. eigenvalues -- 0.73980 0.78868 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86109 0.88186 0.88397 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94844 0.98570 1.01502 Alpha virt. eigenvalues -- 1.02556 1.03785 1.04649 1.05893 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16926 1.20943 Alpha virt. eigenvalues -- 1.22202 1.22415 1.23077 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39186 1.40230 1.40935 1.43474 Alpha virt. eigenvalues -- 1.44657 1.46107 1.47067 1.51418 1.52258 Alpha virt. eigenvalues -- 1.58377 1.63783 1.64470 1.66252 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87609 1.89139 1.89568 1.89792 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95699 1.98325 1.98965 Alpha virt. eigenvalues -- 2.03348 2.05075 2.06065 2.07008 2.07440 Alpha virt. eigenvalues -- 2.09048 2.11482 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22717 2.25615 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32433 2.37548 2.37588 2.40381 2.45158 Alpha virt. eigenvalues -- 2.45287 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66453 Alpha virt. eigenvalues -- 2.69008 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95088 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25171 4.03094 4.03775 4.10315 4.16795 Alpha virt. eigenvalues -- 4.22066 4.31876 4.35931 4.36359 4.46112 Alpha virt. eigenvalues -- 4.52091 4.63744 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407493 0.372384 -0.015873 -0.018528 -0.006520 0.350931 2 C 0.372384 5.250432 0.415607 -0.015873 -0.001137 -0.109486 3 C -0.015873 0.415607 5.250437 0.372380 -0.109488 -0.001137 4 C -0.018528 -0.015873 0.372380 4.407483 0.350942 -0.006520 5 C -0.006520 -0.001137 -0.109488 0.350942 5.421732 0.303578 6 C 0.350931 -0.109486 -0.001137 -0.006520 0.303578 5.421746 7 H -0.031637 0.342214 -0.034470 0.003337 -0.000713 0.006805 8 H 0.003337 -0.034471 0.342214 -0.031637 0.006805 -0.000713 9 H 0.002516 -0.000556 0.006352 -0.031535 0.351080 -0.030755 10 H -0.031535 0.006352 -0.000556 0.002515 -0.030754 0.351082 11 O -0.000067 0.005981 -0.066249 0.509310 -0.073559 0.005181 12 O 0.509308 -0.066248 0.005980 -0.000067 0.005181 -0.073559 13 C -0.005191 -0.003431 -0.003431 -0.005191 -0.012459 -0.012462 14 H 0.000066 -0.000002 -0.000002 0.000066 0.003330 0.003330 15 H -0.000043 0.008235 0.008235 -0.000043 -0.004803 -0.004803 16 C 0.000200 -0.000596 -0.000193 -0.002304 0.100164 -0.031483 17 H 0.000022 -0.000072 0.000270 0.000712 -0.018316 0.001405 18 C 0.000426 -0.000022 0.000027 0.000363 -0.007265 -0.024393 19 H 0.000006 0.000000 0.000002 -0.000049 -0.000248 -0.000167 20 C -0.002306 -0.000193 -0.000596 0.000200 -0.031487 0.100171 21 H 0.000712 0.000270 -0.000072 0.000022 0.001405 -0.018321 22 C 0.000363 0.000027 -0.000022 0.000426 -0.024394 -0.007269 23 H -0.000049 0.000002 0.000000 0.000006 -0.000167 -0.000248 7 8 9 10 11 12 1 C -0.031637 0.003337 0.002516 -0.031535 -0.000067 0.509308 2 C 0.342214 -0.034471 -0.000556 0.006352 0.005981 -0.066248 3 C -0.034470 0.342214 0.006352 -0.000556 -0.066249 0.005980 4 C 0.003337 -0.031637 -0.031535 0.002515 0.509310 -0.000067 5 C -0.000713 0.006805 0.351080 -0.030754 -0.073559 0.005181 6 C 0.006805 -0.000713 -0.030755 0.351082 0.005181 -0.073559 7 H 0.557604 -0.006676 0.000016 -0.000153 -0.000069 0.001936 8 H -0.006676 0.557604 -0.000153 0.000016 0.001936 -0.000069 9 H 0.000016 -0.000153 0.553886 -0.006310 0.001894 -0.000054 10 H -0.000153 0.000016 -0.006310 0.553885 -0.000054 0.001894 11 O -0.000069 0.001936 0.001894 -0.000054 8.105482 0.000000 12 O 0.001936 -0.000069 -0.000054 0.001894 0.000000 8.105480 13 C 0.000007 0.000007 0.001301 0.001301 -0.000166 -0.000165 14 H -0.000001 -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 15 H 0.000023 0.000023 0.000173 0.000173 -0.000123 -0.000123 16 C 0.000003 -0.000003 -0.010127 0.000950 -0.004464 0.000015 17 H 0.000001 -0.000011 0.000400 -0.000059 0.005246 0.000000 18 C 0.000001 0.000000 -0.003048 -0.000267 0.000081 -0.000001 19 H 0.000000 0.000000 0.001007 -0.000030 0.000001 0.000000 20 C -0.000003 0.000003 0.000950 -0.010130 0.000015 -0.004465 21 H -0.000011 0.000001 -0.000059 0.000400 0.000000 0.005248 22 C 0.000000 0.000001 -0.000266 -0.003050 -0.000001 0.000081 23 H 0.000000 0.000000 -0.000030 0.001007 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005191 0.000066 -0.000043 0.000200 0.000022 0.000426 2 C -0.003431 -0.000002 0.008235 -0.000596 -0.000072 -0.000022 3 C -0.003431 -0.000002 0.008235 -0.000193 0.000270 0.000027 4 C -0.005191 0.000066 -0.000043 -0.002304 0.000712 0.000363 5 C -0.012459 0.003330 -0.004803 0.100164 -0.018316 -0.007265 6 C -0.012462 0.003330 -0.004803 -0.031483 0.001405 -0.024393 7 H 0.000007 -0.000001 0.000023 0.000003 0.000001 0.000001 8 H 0.000007 -0.000001 0.000023 -0.000003 -0.000011 0.000000 9 H 0.001301 -0.000033 0.000173 -0.010127 0.000400 -0.003048 10 H 0.001301 -0.000033 0.000173 0.000950 -0.000059 -0.000267 11 O -0.000166 -0.000012 -0.000123 -0.004464 0.005246 0.000081 12 O -0.000165 -0.000012 -0.000123 0.000015 0.000000 -0.000001 13 C 5.114943 0.350661 0.361442 0.366943 -0.040172 -0.070152 14 H 0.350661 0.552816 -0.029100 -0.029552 -0.000433 -0.001910 15 H 0.361442 -0.029100 0.554278 -0.033225 -0.001116 0.005171 16 C 0.366943 -0.029552 -0.033225 5.067104 0.363846 0.520153 17 H -0.040172 -0.000433 -0.001116 0.363846 0.550623 -0.038372 18 C -0.070152 -0.001910 0.005171 0.520153 -0.038372 4.897199 19 H 0.006414 -0.000173 -0.000116 -0.049468 -0.003472 0.369830 20 C 0.366940 -0.029551 -0.033225 -0.073441 0.005233 -0.050004 21 H -0.040171 -0.000433 -0.001116 0.005233 -0.000127 0.006748 22 C -0.070152 -0.001910 0.005171 -0.050003 0.006748 0.533629 23 H 0.006414 -0.000173 -0.000116 0.006184 -0.000106 -0.047483 19 20 21 22 23 1 C 0.000006 -0.002306 0.000712 0.000363 -0.000049 2 C 0.000000 -0.000193 0.000270 0.000027 0.000002 3 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C -0.000248 -0.031487 0.001405 -0.024394 -0.000167 6 C -0.000167 0.100171 -0.018321 -0.007269 -0.000248 7 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.001007 0.000950 -0.000059 -0.000266 -0.000030 10 H -0.000030 -0.010130 0.000400 -0.003050 0.001007 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004465 0.005248 0.000081 0.000001 13 C 0.006414 0.366940 -0.040171 -0.070152 0.006414 14 H -0.000173 -0.029551 -0.000433 -0.001910 -0.000173 15 H -0.000116 -0.033225 -0.001116 0.005171 -0.000116 16 C -0.049468 -0.073441 0.005233 -0.050003 0.006184 17 H -0.003472 0.005233 -0.000127 0.006748 -0.000106 18 C 0.369830 -0.050004 0.006748 0.533629 -0.047483 19 H 0.576064 0.006184 -0.000106 -0.047483 -0.003230 20 C 0.006184 5.067126 0.363844 0.520148 -0.049468 21 H -0.000106 0.363844 0.550623 -0.038371 -0.003472 22 C -0.047483 0.520148 -0.038371 4.897211 0.369830 23 H -0.003230 -0.049468 -0.003472 0.369830 0.576063 Mulliken charges: 1 1 C 0.463986 2 C -0.169415 3 C -0.169415 4 C 0.463983 5 C -0.222907 6 C -0.222913 7 H 0.161789 8 H 0.161789 9 H 0.163352 10 H 0.163355 11 O -0.490364 12 O -0.490361 13 C -0.313231 14 H 0.183061 15 H 0.165027 16 C -0.145938 17 H 0.167749 18 C -0.090714 19 H 0.145037 20 C -0.145945 21 H 0.167752 22 C -0.090714 23 H 0.145037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463986 2 C -0.007627 3 C -0.007626 4 C 0.463983 5 C -0.059555 6 C -0.059558 11 O -0.490364 12 O -0.490361 13 C 0.034857 16 C 0.021812 18 C 0.054323 20 C 0.021807 22 C 0.054323 Electronic spatial extent (au): = 1993.8887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5109 Y= -0.0001 Z= 1.1649 Tot= 2.7679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9514 YY= -90.6805 ZZ= -70.3683 XY= 0.0003 XZ= -4.5496 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0138 ZZ= 6.2984 XY= 0.0003 XZ= -4.5496 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2855 YYY= -0.0001 ZZZ= -1.8572 XYY= 30.8287 XXY= -0.0003 XXZ= 0.1909 XZZ= -0.3415 YZZ= -0.0001 YYZ= 8.5100 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3179 YYYY= -1092.3257 ZZZZ= -303.9778 XXXY= 0.0018 XXXZ= -54.6617 YYYX= 0.0024 YYYZ= 0.0011 ZZZX= 2.3990 ZZZY= 0.0001 XXYY= -393.5403 XXZZ= -261.9329 YYZZ= -198.7477 XXYZ= 0.0006 YYXZ= -16.8227 ZZXY= -0.0001 N-N= 7.674996392569D+02 E-N=-2.873716207261D+03 KE= 5.702134482039D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C11H10O2|CMM314|18- Oct-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.340656207 7,0.1046470656,-0.008233969|C,-1.3440021898,-0.6827129091,0.772482609| C,-1.345116634,-2.0265934925,0.7746557428|C,-2.3430736274,-2.814826256 6,-0.003516713|C,-3.4306106494,-2.0609337876,-0.6715585921|C,-3.429452 3544,-0.6496069266,-0.6738361846|H,-0.6024578139,-0.0983354191,1.31154 86581|H,-0.6045403119,-2.6104515999,1.3156120836|H,-3.8966860363,-2.60 53084027,-1.4846744728|H,-3.8946181911,-0.1070977453,-1.4887195983|O,- 2.236245654,-4.0351683578,-0.0873814345|O,-2.2318184476,1.3245320912,- 0.096047137|C,-4.6879128158,-1.3504850298,1.6345253485|H,-5.3540850344 ,-1.3484812364,2.5130864446|H,-3.6616336073,-1.3507619548,2.0006079314 |C,-5.084733615,-2.5069133648,0.7501150631|H,-4.9035813794,-3.54623549 97,1.0016942858|C,-6.1506458752,-2.0516043078,-0.0456195195|H,-6.78332 77126,-2.6812767078,-0.662296712|C,-5.0827560795,-0.1962716268,0.74633 88696|H,-4.8998393786,0.843556045,0.9945334028|C,-6.1494561191,-0.6523 585074,-0.0479037911|H,-6.7810660857,-0.0236250793,-0.6666343152||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-575.5265349|RMSD=4.806e-009|RMSF=1. 608e-006|Dipole=-0.9864418,0.0015995,0.461321|Quadrupole=5.7568159,-10 .4188613,4.6620455,-0.0077785,3.3792342,0.0214614|PG=C01 [X(C11H10O2)] ||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 22 minutes 25.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 18 15:01:35 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3406562077,0.1046470656,-0.008233969 C,0,-1.3440021898,-0.6827129091,0.772482609 C,0,-1.345116634,-2.0265934925,0.7746557428 C,0,-2.3430736274,-2.8148262566,-0.003516713 C,0,-3.4306106494,-2.0609337876,-0.6715585921 C,0,-3.4294523544,-0.6496069266,-0.6738361846 H,0,-0.6024578139,-0.0983354191,1.3115486581 H,0,-0.6045403119,-2.6104515999,1.3156120836 H,0,-3.8966860363,-2.6053084027,-1.4846744728 H,0,-3.8946181911,-0.1070977453,-1.4887195983 O,0,-2.236245654,-4.0351683578,-0.0873814345 O,0,-2.2318184476,1.3245320912,-0.096047137 C,0,-4.6879128158,-1.3504850298,1.6345253485 H,0,-5.3540850344,-1.3484812364,2.5130864446 H,0,-3.6616336073,-1.3507619548,2.0006079314 C,0,-5.084733615,-2.5069133648,0.7501150631 H,0,-4.9035813794,-3.5462354997,1.0016942858 C,0,-6.1506458752,-2.0516043078,-0.0456195195 H,0,-6.7833277126,-2.6812767078,-0.662296712 C,0,-5.0827560795,-0.1962716268,0.7463388696 H,0,-4.8998393786,0.843556045,0.9945334028 C,0,-6.1494561191,-0.6523585074,-0.0479037911 H,0,-6.7810660857,-0.0236250793,-0.6666343152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4824 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3439 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4909 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4824 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4113 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.2262 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(6,20) 2.2262 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.509 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.509 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4059 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3992 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4059 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.221 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1901 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 122.5817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8976 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 115.5782 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.4984 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.8978 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 122.4983 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 115.5781 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.221 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1897 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 122.582 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5774 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 113.4619 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 98.9423 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.0928 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 101.6521 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 93.38 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.577 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.4617 calculate D2E/DX2 analytically ! ! A21 A(1,6,20) 98.9416 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 120.0926 calculate D2E/DX2 analytically ! ! A23 A(5,6,20) 101.6539 calculate D2E/DX2 analytically ! ! A24 A(10,6,20) 93.3805 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.5396 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 108.0308 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 108.031 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 116.3856 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 116.3852 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.9277 calculate D2E/DX2 analytically ! ! A31 A(5,16,13) 91.4535 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 102.4741 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 97.8745 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.6776 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.434 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.6284 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1606 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.9126 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.447 calculate D2E/DX2 analytically ! ! A40 A(6,20,13) 91.4557 calculate D2E/DX2 analytically ! ! A41 A(6,20,21) 102.4726 calculate D2E/DX2 analytically ! ! A42 A(6,20,22) 97.8754 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.6775 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4337 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.6282 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.9123 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4472 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1606 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 6.3016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -175.5015 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -172.7449 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 5.452 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -6.2143 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -159.2528 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) 103.0834 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) 172.8076 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,10) 19.7692 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,20) -77.8947 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 178.0716 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -178.0713 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -6.3017 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 172.7445 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 175.5017 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) -5.4521 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 6.2133 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) 159.2537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,16) -103.0827 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,6) -172.8083 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,9) -19.7679 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,16) 77.8957 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0007 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 151.2696 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,20) -107.8294 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,1) -151.2702 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,10) -0.0013 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,20) 100.8996 calculate D2E/DX2 analytically ! ! D31 D(16,5,6,1) 107.8306 calculate D2E/DX2 analytically ! ! D32 D(16,5,6,10) -100.9005 calculate D2E/DX2 analytically ! ! D33 D(16,5,6,20) 0.0004 calculate D2E/DX2 analytically ! ! D34 D(4,5,16,13) 85.8624 calculate D2E/DX2 analytically ! ! D35 D(4,5,16,17) -39.1478 calculate D2E/DX2 analytically ! ! D36 D(4,5,16,18) -167.3272 calculate D2E/DX2 analytically ! ! D37 D(6,5,16,13) -38.0721 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -163.0823 calculate D2E/DX2 analytically ! ! D39 D(6,5,16,18) 68.7382 calculate D2E/DX2 analytically ! ! D40 D(9,5,16,13) -159.742 calculate D2E/DX2 analytically ! ! D41 D(9,5,16,17) 75.2478 calculate D2E/DX2 analytically ! ! D42 D(9,5,16,18) -52.9316 calculate D2E/DX2 analytically ! ! D43 D(1,6,20,13) -85.8633 calculate D2E/DX2 analytically ! ! D44 D(1,6,20,21) 39.1471 calculate D2E/DX2 analytically ! ! D45 D(1,6,20,22) 167.3262 calculate D2E/DX2 analytically ! ! D46 D(5,6,20,13) 38.0712 calculate D2E/DX2 analytically ! ! D47 D(5,6,20,21) 163.0816 calculate D2E/DX2 analytically ! ! D48 D(5,6,20,22) -68.7393 calculate D2E/DX2 analytically ! ! D49 D(10,6,20,13) 159.7413 calculate D2E/DX2 analytically ! ! D50 D(10,6,20,21) -75.2483 calculate D2E/DX2 analytically ! ! D51 D(10,6,20,22) 52.9308 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,5) -177.3458 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -71.2914 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 84.0059 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,5) -56.3303 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 49.7242 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -154.9786 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,5) 69.859 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 175.9134 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -28.7893 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,6) 177.3444 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 71.2902 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -84.0056 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,6) 56.329 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -49.7251 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 154.979 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,6) -69.8605 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -175.9146 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 28.7895 calculate D2E/DX2 analytically ! ! D70 D(5,16,18,19) 97.641 calculate D2E/DX2 analytically ! ! D71 D(5,16,18,22) -74.7549 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -168.489 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 19.1151 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -13.4905 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 174.1136 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0005 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 172.3687 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -172.3683 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,18) 74.7568 calculate D2E/DX2 analytically ! ! D81 D(6,20,22,23) -97.6386 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -19.1158 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 168.4888 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -174.1129 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 13.4917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340656 0.104647 -0.008234 2 6 0 -1.344002 -0.682713 0.772483 3 6 0 -1.345117 -2.026593 0.774656 4 6 0 -2.343074 -2.814826 -0.003517 5 6 0 -3.430611 -2.060934 -0.671559 6 6 0 -3.429452 -0.649607 -0.673836 7 1 0 -0.602458 -0.098335 1.311549 8 1 0 -0.604540 -2.610452 1.315612 9 1 0 -3.896686 -2.605308 -1.484674 10 1 0 -3.894618 -0.107098 -1.488720 11 8 0 -2.236246 -4.035168 -0.087381 12 8 0 -2.231818 1.324532 -0.096047 13 6 0 -4.687913 -1.350485 1.634525 14 1 0 -5.354085 -1.348481 2.513086 15 1 0 -3.661634 -1.350762 2.000608 16 6 0 -5.084734 -2.506913 0.750115 17 1 0 -4.903581 -3.546235 1.001694 18 6 0 -6.150646 -2.051604 -0.045620 19 1 0 -6.783328 -2.681277 -0.662297 20 6 0 -5.082756 -0.196272 0.746339 21 1 0 -4.899839 0.843556 0.994533 22 6 0 -6.149456 -0.652359 -0.047904 23 1 0 -6.781066 -0.023625 -0.666634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490897 0.000000 3 C 2.479153 1.343883 0.000000 4 C 2.919478 2.479158 1.490900 0.000000 5 C 2.513512 2.887678 2.538110 1.482353 0.000000 6 C 1.482364 2.538117 2.887677 2.513508 1.411329 7 H 2.191885 1.087188 2.134942 3.484030 3.972777 8 H 3.484025 2.134940 1.087188 2.191887 3.498212 9 H 3.456149 3.912458 3.456876 2.156719 1.083848 10 H 2.156727 3.456879 3.912453 3.456141 2.168071 11 O 4.141888 3.574132 2.360422 1.227876 2.380204 12 O 1.227875 2.360422 3.574130 4.141887 3.637265 13 C 3.213360 3.517211 3.517213 3.213370 2.720950 14 H 4.189199 4.421958 4.421968 4.189230 3.788048 15 H 2.810452 2.706658 2.706651 2.810445 2.774561 16 C 3.863328 4.161884 3.770417 2.859977 2.226247 17 H 4.573564 4.574156 3.876020 2.846332 2.678720 18 C 4.377995 5.064285 4.875099 3.883540 2.791143 19 H 5.284553 5.969850 5.662825 4.490844 3.409637 20 C 2.859903 3.770357 4.161830 3.863285 2.866528 21 H 2.846216 3.875923 4.574075 4.573502 3.656577 22 C 3.883502 4.875074 5.064267 4.377989 3.124924 23 H 4.490789 5.662784 5.969820 5.284535 3.921250 6 7 8 9 10 6 C 0.000000 7 H 3.498221 0.000000 8 H 3.972775 2.512120 0.000000 9 H 2.168072 4.995570 4.322020 0.000000 10 H 1.083850 4.322025 4.995565 2.498215 0.000000 11 O 3.637265 4.486081 2.580828 2.598844 4.488172 12 O 2.380208 2.580832 4.486080 4.488175 2.598847 13 C 2.720935 4.285223 4.285225 3.453987 3.453981 14 H 3.788022 5.058114 5.058131 4.436859 4.436838 15 H 2.774559 3.376675 3.376664 3.711648 3.711656 16 C 2.866562 5.119302 4.516928 2.532869 3.491113 17 H 3.656626 5.521204 4.410894 2.842747 4.364383 18 C 3.124924 6.036518 5.737992 2.730898 3.309578 19 H 3.921262 6.983610 6.488032 3.002462 3.956515 20 C 2.226168 4.516871 5.119253 3.491080 2.532807 21 H 2.678625 4.410799 5.521128 4.364339 2.842667 22 C 2.791096 5.737965 6.036505 3.309576 2.730852 23 H 3.409578 6.487988 6.983584 3.956504 3.002395 11 12 13 14 15 11 O 0.000000 12 O 5.359709 0.000000 13 C 4.022830 4.022810 0.000000 14 H 4.868433 4.868380 1.102569 0.000000 15 H 3.687474 3.687483 1.089617 1.768341 0.000000 16 C 3.339288 4.851298 1.508965 2.126637 2.219377 17 H 2.922297 5.662838 2.295280 2.705066 2.713000 18 C 4.388485 5.172818 2.335389 2.770536 3.297485 19 H 4.779070 6.089612 3.381887 3.728557 4.313503 20 C 4.851272 3.339207 1.508968 2.126641 2.219376 21 H 5.662793 2.922164 2.295282 2.705064 2.713000 22 C 5.172831 4.388428 2.335392 2.770537 3.297488 23 H 6.089615 4.778991 3.381891 3.728558 4.313506 16 17 18 19 20 16 C 0.000000 17 H 1.084573 0.000000 18 C 1.405941 2.210420 0.000000 19 H 2.215972 2.655271 1.084926 0.000000 20 C 2.310646 3.364457 2.282509 3.324372 0.000000 21 H 3.364457 4.389799 3.320902 4.326322 1.084574 22 C 2.282508 3.320901 1.399248 2.212641 1.405947 23 H 3.324371 4.326321 2.212643 2.657656 2.215978 21 22 23 21 H 0.000000 22 C 2.210425 0.000000 23 H 2.655277 1.084926 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196468 -1.459742 -0.249304 2 6 0 -2.191393 -0.671950 0.533180 3 6 0 -2.191400 0.671932 0.533177 4 6 0 -1.196486 1.459736 -0.249315 5 6 0 -0.110363 0.705670 -0.919457 6 6 0 -0.110344 -0.705659 -0.919449 7 1 0 -2.930797 -1.256073 1.075454 8 1 0 -2.930810 1.256048 1.075449 9 1 0 0.352770 1.249116 -1.734872 10 1 0 0.352786 -1.249099 -1.734872 11 8 0 -1.304594 2.679851 -0.334826 12 8 0 -1.304550 -2.679858 -0.334812 13 6 0 1.154573 0.000006 1.383920 14 1 0 1.823427 -0.000019 2.260443 15 1 0 0.129417 0.000020 1.753136 16 6 0 1.547720 1.155331 0.496433 17 1 0 1.366465 2.194908 0.746883 18 6 0 2.611579 0.699623 -0.301818 19 1 0 3.241845 1.328824 -0.921443 20 6 0 1.547670 -1.155314 0.496398 21 1 0 1.366385 -2.194891 0.746832 22 6 0 2.611556 -0.699625 -0.301837 23 1 0 3.241801 -1.328832 -0.921477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239485 0.8867582 0.5915314 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4996392569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\endo ex2 dft TS tuesday.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534898 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 64 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.32D-11 6.07D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.65D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 422 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20898 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44180 -0.41913 -0.40927 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01298 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13238 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17005 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21098 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39856 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57830 0.58671 0.59286 Alpha virt. eigenvalues -- 0.61081 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67942 0.68510 0.72187 0.73958 Alpha virt. eigenvalues -- 0.73980 0.78868 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82716 0.83430 0.84800 Alpha virt. eigenvalues -- 0.86109 0.88186 0.88397 0.89341 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94844 0.98570 1.01502 Alpha virt. eigenvalues -- 1.02556 1.03785 1.04649 1.05893 1.06135 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14932 1.16926 1.20943 Alpha virt. eigenvalues -- 1.22202 1.22415 1.23077 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39186 1.40230 1.40935 1.43474 Alpha virt. eigenvalues -- 1.44657 1.46107 1.47067 1.51418 1.52258 Alpha virt. eigenvalues -- 1.58377 1.63783 1.64470 1.66252 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83857 Alpha virt. eigenvalues -- 1.84605 1.87609 1.89139 1.89568 1.89792 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95699 1.98325 1.98965 Alpha virt. eigenvalues -- 2.03348 2.05075 2.06065 2.07008 2.07440 Alpha virt. eigenvalues -- 2.09048 2.11482 2.13014 2.17999 2.18851 Alpha virt. eigenvalues -- 2.22717 2.25615 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32433 2.37548 2.37588 2.40381 2.45158 Alpha virt. eigenvalues -- 2.45287 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61407 2.62377 2.63839 2.66182 2.66453 Alpha virt. eigenvalues -- 2.69008 2.71290 2.76349 2.84390 2.92098 Alpha virt. eigenvalues -- 2.95088 2.96445 2.97527 3.02390 3.18324 Alpha virt. eigenvalues -- 3.25171 4.03094 4.03775 4.10315 4.16795 Alpha virt. eigenvalues -- 4.22066 4.31876 4.35931 4.36359 4.46112 Alpha virt. eigenvalues -- 4.52091 4.63744 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407493 0.372384 -0.015873 -0.018528 -0.006520 0.350931 2 C 0.372384 5.250431 0.415607 -0.015873 -0.001137 -0.109486 3 C -0.015873 0.415607 5.250438 0.372380 -0.109488 -0.001137 4 C -0.018528 -0.015873 0.372380 4.407483 0.350942 -0.006520 5 C -0.006520 -0.001137 -0.109488 0.350942 5.421731 0.303578 6 C 0.350931 -0.109486 -0.001137 -0.006520 0.303578 5.421747 7 H -0.031637 0.342214 -0.034470 0.003337 -0.000713 0.006805 8 H 0.003337 -0.034471 0.342214 -0.031637 0.006805 -0.000713 9 H 0.002516 -0.000556 0.006352 -0.031535 0.351080 -0.030755 10 H -0.031535 0.006352 -0.000556 0.002515 -0.030754 0.351082 11 O -0.000067 0.005981 -0.066249 0.509310 -0.073559 0.005181 12 O 0.509308 -0.066248 0.005980 -0.000067 0.005181 -0.073559 13 C -0.005191 -0.003431 -0.003431 -0.005191 -0.012459 -0.012462 14 H 0.000066 -0.000002 -0.000002 0.000066 0.003330 0.003330 15 H -0.000043 0.008235 0.008235 -0.000043 -0.004803 -0.004803 16 C 0.000200 -0.000596 -0.000193 -0.002304 0.100164 -0.031483 17 H 0.000022 -0.000072 0.000270 0.000712 -0.018316 0.001405 18 C 0.000426 -0.000022 0.000027 0.000363 -0.007265 -0.024393 19 H 0.000006 0.000000 0.000002 -0.000049 -0.000248 -0.000167 20 C -0.002306 -0.000193 -0.000596 0.000200 -0.031487 0.100171 21 H 0.000712 0.000270 -0.000072 0.000022 0.001405 -0.018321 22 C 0.000363 0.000027 -0.000022 0.000426 -0.024394 -0.007269 23 H -0.000049 0.000002 0.000000 0.000006 -0.000167 -0.000248 7 8 9 10 11 12 1 C -0.031637 0.003337 0.002516 -0.031535 -0.000067 0.509308 2 C 0.342214 -0.034471 -0.000556 0.006352 0.005981 -0.066248 3 C -0.034470 0.342214 0.006352 -0.000556 -0.066249 0.005980 4 C 0.003337 -0.031637 -0.031535 0.002515 0.509310 -0.000067 5 C -0.000713 0.006805 0.351080 -0.030754 -0.073559 0.005181 6 C 0.006805 -0.000713 -0.030755 0.351082 0.005181 -0.073559 7 H 0.557604 -0.006676 0.000016 -0.000153 -0.000069 0.001936 8 H -0.006676 0.557604 -0.000153 0.000016 0.001936 -0.000069 9 H 0.000016 -0.000153 0.553886 -0.006310 0.001894 -0.000054 10 H -0.000153 0.000016 -0.006310 0.553885 -0.000054 0.001894 11 O -0.000069 0.001936 0.001894 -0.000054 8.105482 0.000000 12 O 0.001936 -0.000069 -0.000054 0.001894 0.000000 8.105480 13 C 0.000007 0.000007 0.001301 0.001301 -0.000166 -0.000165 14 H -0.000001 -0.000001 -0.000033 -0.000033 -0.000012 -0.000012 15 H 0.000023 0.000023 0.000173 0.000173 -0.000123 -0.000123 16 C 0.000003 -0.000003 -0.010127 0.000950 -0.004464 0.000015 17 H 0.000001 -0.000011 0.000400 -0.000059 0.005246 0.000000 18 C 0.000001 0.000000 -0.003048 -0.000267 0.000081 -0.000001 19 H 0.000000 0.000000 0.001007 -0.000030 0.000001 0.000000 20 C -0.000003 0.000003 0.000950 -0.010130 0.000015 -0.004465 21 H -0.000011 0.000001 -0.000059 0.000400 0.000000 0.005248 22 C 0.000000 0.000001 -0.000266 -0.003050 -0.000001 0.000081 23 H 0.000000 0.000000 -0.000030 0.001007 0.000000 0.000001 13 14 15 16 17 18 1 C -0.005191 0.000066 -0.000043 0.000200 0.000022 0.000426 2 C -0.003431 -0.000002 0.008235 -0.000596 -0.000072 -0.000022 3 C -0.003431 -0.000002 0.008235 -0.000193 0.000270 0.000027 4 C -0.005191 0.000066 -0.000043 -0.002304 0.000712 0.000363 5 C -0.012459 0.003330 -0.004803 0.100164 -0.018316 -0.007265 6 C -0.012462 0.003330 -0.004803 -0.031483 0.001405 -0.024393 7 H 0.000007 -0.000001 0.000023 0.000003 0.000001 0.000001 8 H 0.000007 -0.000001 0.000023 -0.000003 -0.000011 0.000000 9 H 0.001301 -0.000033 0.000173 -0.010127 0.000400 -0.003048 10 H 0.001301 -0.000033 0.000173 0.000950 -0.000059 -0.000267 11 O -0.000166 -0.000012 -0.000123 -0.004464 0.005246 0.000081 12 O -0.000165 -0.000012 -0.000123 0.000015 0.000000 -0.000001 13 C 5.114943 0.350661 0.361442 0.366943 -0.040172 -0.070152 14 H 0.350661 0.552816 -0.029100 -0.029552 -0.000433 -0.001910 15 H 0.361442 -0.029100 0.554278 -0.033225 -0.001116 0.005171 16 C 0.366943 -0.029552 -0.033225 5.067104 0.363846 0.520153 17 H -0.040172 -0.000433 -0.001116 0.363846 0.550624 -0.038372 18 C -0.070152 -0.001910 0.005171 0.520153 -0.038372 4.897199 19 H 0.006414 -0.000173 -0.000116 -0.049468 -0.003472 0.369830 20 C 0.366940 -0.029551 -0.033225 -0.073441 0.005233 -0.050004 21 H -0.040171 -0.000433 -0.001116 0.005233 -0.000127 0.006748 22 C -0.070152 -0.001910 0.005171 -0.050003 0.006748 0.533629 23 H 0.006414 -0.000173 -0.000116 0.006184 -0.000106 -0.047483 19 20 21 22 23 1 C 0.000006 -0.002306 0.000712 0.000363 -0.000049 2 C 0.000000 -0.000193 0.000270 0.000027 0.000002 3 C 0.000002 -0.000596 -0.000072 -0.000022 0.000000 4 C -0.000049 0.000200 0.000022 0.000426 0.000006 5 C -0.000248 -0.031487 0.001405 -0.024394 -0.000167 6 C -0.000167 0.100171 -0.018321 -0.007269 -0.000248 7 H 0.000000 -0.000003 -0.000011 0.000000 0.000000 8 H 0.000000 0.000003 0.000001 0.000001 0.000000 9 H 0.001007 0.000950 -0.000059 -0.000266 -0.000030 10 H -0.000030 -0.010130 0.000400 -0.003050 0.001007 11 O 0.000001 0.000015 0.000000 -0.000001 0.000000 12 O 0.000000 -0.004465 0.005248 0.000081 0.000001 13 C 0.006414 0.366940 -0.040171 -0.070152 0.006414 14 H -0.000173 -0.029551 -0.000433 -0.001910 -0.000173 15 H -0.000116 -0.033225 -0.001116 0.005171 -0.000116 16 C -0.049468 -0.073441 0.005233 -0.050003 0.006184 17 H -0.003472 0.005233 -0.000127 0.006748 -0.000106 18 C 0.369830 -0.050004 0.006748 0.533629 -0.047483 19 H 0.576064 0.006184 -0.000106 -0.047483 -0.003230 20 C 0.006184 5.067125 0.363844 0.520148 -0.049468 21 H -0.000106 0.363844 0.550623 -0.038371 -0.003472 22 C -0.047483 0.520148 -0.038371 4.897211 0.369830 23 H -0.003230 -0.049468 -0.003472 0.369830 0.576063 Mulliken charges: 1 1 C 0.463985 2 C -0.169415 3 C -0.169415 4 C 0.463983 5 C -0.222906 6 C -0.222914 7 H 0.161789 8 H 0.161789 9 H 0.163352 10 H 0.163355 11 O -0.490364 12 O -0.490361 13 C -0.313231 14 H 0.183061 15 H 0.165027 16 C -0.145937 17 H 0.167749 18 C -0.090714 19 H 0.145037 20 C -0.145945 21 H 0.167752 22 C -0.090714 23 H 0.145037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463985 2 C -0.007626 3 C -0.007627 4 C 0.463983 5 C -0.059554 6 C -0.059559 11 O -0.490364 12 O -0.490361 13 C 0.034857 16 C 0.021812 18 C 0.054323 20 C 0.021807 22 C 0.054324 APT charges: 1 1 C 0.846235 2 C -0.085544 3 C -0.085528 4 C 0.846246 5 C -0.185473 6 C -0.185429 7 H 0.029585 8 H 0.029585 9 H 0.004375 10 H 0.004371 11 O -0.694016 12 O -0.694007 13 C -0.040732 14 H 0.010323 15 H 0.030726 16 C 0.070433 17 H 0.026077 18 C -0.063397 19 H 0.051538 20 C 0.070406 21 H 0.026083 22 C -0.063398 23 H 0.051541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.846235 2 C -0.055959 3 C -0.055944 4 C 0.846246 5 C -0.181098 6 C -0.181058 11 O -0.694016 12 O -0.694007 13 C 0.000317 16 C 0.096510 18 C -0.011859 20 C 0.096489 22 C -0.011857 Electronic spatial extent (au): = 1993.8887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5109 Y= -0.0001 Z= 1.1649 Tot= 2.7679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9514 YY= -90.6805 ZZ= -70.3683 XY= 0.0003 XZ= -4.5496 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0138 ZZ= 6.2984 XY= 0.0003 XZ= -4.5496 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2855 YYY= -0.0001 ZZZ= -1.8572 XYY= 30.8287 XXY= -0.0003 XXZ= 0.1909 XZZ= -0.3415 YZZ= -0.0001 YYZ= 8.5100 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3178 YYYY= -1092.3257 ZZZZ= -303.9778 XXXY= 0.0018 XXXZ= -54.6617 YYYX= 0.0024 YYYZ= 0.0011 ZZZX= 2.3990 ZZZY= 0.0001 XXYY= -393.5403 XXZZ= -261.9329 YYZZ= -198.7477 XXYZ= 0.0006 YYXZ= -16.8227 ZZXY= -0.0001 N-N= 7.674996392569D+02 E-N=-2.873716207630D+03 KE= 5.702134482948D+02 Exact polarizability: 142.213 -0.001 138.834 -6.838 0.000 82.111 Approx polarizability: 235.924 -0.005 305.306 -1.204 0.000 133.740 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -440.8403 -5.7490 -4.1426 0.0007 0.0009 0.0009 Low frequencies --- 6.0366 79.4204 97.8514 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7924849 12.9915683 25.9645660 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 -- -440.8403 79.4171 97.8512 Red. masses -- 9.8005 4.0489 8.1710 Frc consts -- 1.1222 0.0150 0.0461 IR Inten -- 0.4883 0.2827 12.0947 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 2 6 0.02 0.00 -0.02 0.00 -0.06 -0.03 0.19 0.00 0.25 3 6 0.02 0.00 -0.02 0.00 -0.06 0.03 0.19 0.00 0.25 4 6 0.05 0.02 0.03 0.01 -0.03 0.06 -0.01 -0.02 -0.03 5 6 0.32 0.10 0.31 -0.01 0.00 0.00 0.03 0.00 0.03 6 6 0.32 -0.10 0.31 0.01 0.00 0.00 0.03 0.00 0.03 7 1 -0.02 0.00 -0.06 -0.01 -0.08 -0.05 0.28 0.00 0.37 8 1 -0.02 0.00 -0.06 0.01 -0.08 0.05 0.28 0.00 0.37 9 1 -0.08 -0.04 -0.02 -0.08 0.00 -0.04 0.03 -0.01 0.02 10 1 -0.08 0.04 -0.02 0.08 0.00 0.04 0.03 0.01 0.02 11 8 -0.02 0.00 -0.02 0.03 -0.02 0.16 -0.23 -0.06 -0.32 12 8 -0.02 0.00 -0.02 -0.03 -0.02 -0.16 -0.23 0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 0.23 0.00 0.03 0.00 0.06 14 1 0.18 0.00 -0.17 0.00 0.35 0.00 0.04 0.00 0.05 15 1 0.03 0.00 0.18 0.00 0.32 0.00 0.04 0.00 0.07 16 6 -0.35 -0.05 -0.25 0.04 0.08 -0.19 0.02 0.00 0.06 17 1 -0.13 -0.04 -0.11 0.09 0.12 -0.34 0.05 0.00 0.07 18 6 0.01 -0.06 -0.04 0.03 -0.09 -0.11 0.02 0.00 0.05 19 1 0.08 -0.02 0.07 0.05 -0.22 -0.22 0.02 0.00 0.05 20 6 -0.35 0.05 -0.25 -0.04 0.08 0.19 0.02 0.00 0.06 21 1 -0.13 0.04 -0.11 -0.09 0.12 0.34 0.05 0.00 0.07 22 6 0.01 0.06 -0.04 -0.03 -0.09 0.11 0.02 0.00 0.05 23 1 0.08 0.02 0.07 -0.05 -0.22 0.22 0.02 0.00 0.05 4 5 6 A A A Frequencies -- 121.2948 157.2981 179.1709 Red. masses -- 5.3214 5.1014 6.4768 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6781 0.2294 3.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.01 0.08 -0.01 -0.03 0.06 0.09 -0.05 2 6 0.03 -0.03 -0.01 0.19 0.00 0.11 0.03 0.05 -0.03 3 6 -0.03 -0.03 0.01 0.19 0.00 0.11 -0.03 0.05 0.03 4 6 -0.08 0.04 -0.01 0.08 0.01 -0.03 -0.06 0.09 0.05 5 6 -0.03 0.12 0.00 -0.03 0.00 -0.17 0.08 0.13 0.12 6 6 0.03 0.12 0.00 -0.03 0.00 -0.17 -0.08 0.13 -0.12 7 1 0.06 -0.07 -0.01 0.29 0.00 0.24 0.06 0.00 -0.04 8 1 -0.06 -0.07 0.01 0.29 0.00 0.24 -0.06 0.00 0.04 9 1 -0.01 0.16 0.04 -0.03 0.01 -0.17 -0.04 0.17 0.08 10 1 0.01 0.16 -0.04 -0.03 -0.01 -0.17 0.04 0.17 -0.08 11 8 -0.23 0.03 -0.06 0.12 0.02 0.05 -0.15 0.07 -0.05 12 8 0.23 0.03 0.06 0.12 -0.02 0.05 0.15 0.07 0.05 13 6 0.00 0.03 0.00 -0.24 0.00 -0.06 0.00 -0.12 0.00 14 1 0.00 -0.17 0.00 -0.30 0.00 -0.01 0.00 0.19 0.00 15 1 0.00 0.21 0.00 -0.26 0.00 -0.12 0.00 -0.29 0.00 16 6 0.22 -0.01 0.06 -0.17 0.00 -0.03 -0.23 -0.16 -0.19 17 1 0.36 0.01 0.07 -0.20 0.00 -0.05 -0.19 -0.16 -0.16 18 6 0.12 -0.16 0.02 -0.10 0.00 0.07 -0.10 -0.12 -0.08 19 1 0.23 -0.25 0.04 -0.04 0.00 0.13 -0.20 -0.10 -0.16 20 6 -0.22 -0.01 -0.06 -0.17 0.00 -0.03 0.23 -0.16 0.19 21 1 -0.36 0.01 -0.07 -0.20 0.00 -0.05 0.19 -0.16 0.16 22 6 -0.12 -0.16 -0.02 -0.10 0.00 0.07 0.10 -0.12 0.08 23 1 -0.23 -0.25 -0.04 -0.04 0.00 0.13 0.20 -0.10 0.16 7 8 9 A A A Frequencies -- 255.6712 278.1128 416.6905 Red. masses -- 3.6634 4.3665 8.9535 Frc consts -- 0.1411 0.1990 0.9159 IR Inten -- 1.5033 0.1547 27.2519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.11 0.01 0.11 -0.04 0.06 0.12 2 6 -0.03 0.00 0.03 0.20 -0.01 0.26 -0.20 -0.02 0.16 3 6 -0.03 0.00 0.03 -0.20 -0.01 -0.26 -0.20 0.02 0.16 4 6 -0.05 -0.01 0.02 -0.11 0.01 -0.11 -0.04 -0.06 0.12 5 6 -0.04 0.01 -0.03 -0.03 0.01 -0.01 -0.12 -0.05 0.13 6 6 -0.04 -0.01 -0.03 0.03 0.01 0.01 -0.12 0.05 0.13 7 1 -0.02 -0.01 0.04 0.37 -0.02 0.46 -0.24 -0.04 0.09 8 1 -0.02 0.01 0.04 -0.37 -0.02 -0.46 -0.24 0.04 0.09 9 1 -0.09 0.00 -0.07 0.00 0.00 -0.01 -0.20 0.01 0.13 10 1 -0.09 0.00 -0.07 0.00 0.00 0.01 -0.20 -0.01 0.13 11 8 -0.08 -0.01 0.05 0.04 0.04 0.09 0.32 -0.06 -0.24 12 8 -0.08 0.01 0.05 -0.04 0.04 -0.09 0.32 0.06 -0.24 13 6 -0.09 0.00 -0.17 0.00 -0.03 0.00 -0.09 0.00 -0.10 14 1 -0.19 0.00 -0.09 0.00 -0.02 0.00 -0.22 0.00 0.00 15 1 -0.13 0.00 -0.29 0.00 -0.03 0.00 -0.14 0.00 -0.23 16 6 0.03 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.00 -0.05 17 1 0.01 0.00 -0.14 -0.02 -0.03 0.00 -0.03 0.00 -0.08 18 6 0.23 0.00 0.12 0.00 -0.03 0.00 0.02 0.01 0.00 19 1 0.42 0.00 0.32 -0.01 -0.03 0.00 0.07 0.00 0.05 20 6 0.03 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 -0.05 21 1 0.01 0.00 -0.14 0.02 -0.03 0.00 -0.03 0.00 -0.08 22 6 0.23 0.00 0.12 0.00 -0.03 0.00 0.02 -0.01 0.00 23 1 0.42 0.00 0.32 0.01 -0.03 0.00 0.07 0.00 0.05 10 11 12 A A A Frequencies -- 445.7014 448.2358 475.0631 Red. masses -- 5.4048 7.7217 2.2864 Frc consts -- 0.6326 0.9141 0.3040 IR Inten -- 1.5124 1.1756 0.1362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.08 -0.07 -0.30 -0.03 -0.05 0.06 -0.05 2 6 0.05 -0.08 0.07 0.07 -0.03 -0.03 -0.04 0.00 0.02 3 6 -0.06 -0.08 -0.07 0.07 0.03 -0.03 -0.04 0.00 0.02 4 6 0.06 -0.05 0.08 -0.07 0.30 -0.03 -0.05 -0.06 -0.05 5 6 0.23 0.07 0.27 -0.17 0.03 0.08 -0.04 -0.01 -0.08 6 6 -0.23 0.07 -0.27 -0.17 -0.03 0.08 -0.04 0.01 -0.08 7 1 0.12 -0.09 0.15 0.07 0.17 0.20 0.05 -0.04 0.09 8 1 -0.12 -0.09 -0.15 0.07 -0.17 0.20 0.05 0.04 0.09 9 1 0.20 0.18 0.33 -0.09 -0.15 0.00 -0.06 0.04 -0.07 10 1 -0.20 0.18 -0.33 -0.09 0.15 0.00 -0.06 -0.04 -0.07 11 8 0.07 -0.07 -0.09 0.05 0.33 -0.07 0.04 -0.06 0.01 12 8 -0.07 -0.07 0.09 0.05 -0.33 -0.07 0.04 0.06 0.01 13 6 0.00 0.08 0.00 0.11 0.00 0.05 0.18 0.00 0.10 14 1 0.00 0.07 0.00 0.31 0.00 -0.11 0.59 0.00 -0.21 15 1 0.00 0.08 0.00 0.18 0.00 0.25 0.33 0.00 0.53 16 6 0.01 0.06 -0.02 -0.03 0.00 -0.03 -0.08 0.00 -0.04 17 1 0.09 0.07 0.03 0.00 0.00 -0.01 -0.10 0.00 -0.05 18 6 0.10 0.03 0.08 0.05 0.00 0.04 0.02 0.00 0.07 19 1 0.20 0.01 0.16 0.13 0.00 0.13 0.08 -0.01 0.13 20 6 -0.01 0.06 0.02 -0.03 0.00 -0.03 -0.08 0.00 -0.04 21 1 -0.09 0.07 -0.03 0.00 0.00 -0.01 -0.10 0.00 -0.05 22 6 -0.10 0.03 -0.08 0.05 0.00 0.04 0.02 0.00 0.07 23 1 -0.20 0.01 -0.16 0.13 0.00 0.13 0.08 0.01 0.13 13 14 15 A A A Frequencies -- 475.7568 563.1239 589.4431 Red. masses -- 5.0340 2.9117 2.2059 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7313 0.3048 0.4631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 0.15 -0.05 -0.01 -0.01 0.13 -0.02 0.16 2 6 -0.16 -0.03 0.13 -0.01 -0.04 0.04 0.04 0.00 -0.01 3 6 0.16 -0.03 -0.13 0.01 -0.04 -0.04 0.04 0.00 -0.01 4 6 0.17 -0.01 -0.15 0.05 -0.01 0.01 0.13 0.02 0.16 5 6 0.19 0.05 -0.09 0.04 0.04 0.04 -0.05 -0.01 -0.06 6 6 -0.19 0.05 0.09 -0.04 0.04 -0.04 -0.05 0.01 -0.06 7 1 -0.29 0.22 0.23 0.00 -0.02 0.06 -0.34 0.02 -0.50 8 1 0.29 0.22 -0.23 0.00 -0.02 -0.06 -0.34 -0.02 -0.50 9 1 0.30 -0.15 -0.17 0.09 0.08 0.09 -0.15 -0.01 -0.12 10 1 -0.30 -0.15 0.17 -0.09 0.08 -0.09 -0.15 0.01 -0.12 11 8 -0.13 -0.02 0.11 0.01 -0.01 -0.02 -0.04 0.00 -0.04 12 8 0.13 -0.02 -0.11 -0.01 -0.01 0.02 -0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 14 1 0.00 0.06 0.00 0.00 -0.28 0.00 0.15 0.00 -0.10 15 1 0.00 -0.03 0.00 0.00 0.11 0.00 0.08 0.00 0.15 16 6 -0.03 -0.01 -0.02 0.09 0.02 0.10 -0.03 0.01 -0.01 17 1 -0.02 -0.01 0.00 0.08 0.02 0.07 -0.04 0.01 -0.02 18 6 0.02 0.01 0.03 -0.15 0.01 -0.18 -0.01 0.00 0.02 19 1 0.03 0.02 0.05 -0.38 -0.01 -0.43 0.02 0.00 0.06 20 6 0.03 -0.01 0.02 -0.09 0.02 -0.10 -0.03 -0.01 -0.01 21 1 0.02 -0.01 0.00 -0.08 0.02 -0.07 -0.04 -0.01 -0.02 22 6 -0.02 0.01 -0.03 0.15 0.01 0.18 -0.01 0.00 0.02 23 1 -0.03 0.02 -0.05 0.38 -0.01 0.43 0.02 0.00 0.06 16 17 18 A A A Frequencies -- 627.5765 761.1124 772.5315 Red. masses -- 6.0771 3.5178 3.6225 Frc consts -- 1.4102 1.2007 1.2738 IR Inten -- 0.2798 19.4679 0.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 0.00 -0.06 0.00 -0.03 -0.12 -0.07 2 6 0.06 0.30 0.01 -0.12 -0.02 0.12 0.00 0.13 0.05 3 6 -0.06 0.30 -0.01 -0.12 0.02 0.12 0.00 0.13 -0.05 4 6 0.01 -0.04 0.08 0.00 0.06 0.00 0.03 -0.12 0.07 5 6 0.03 -0.25 0.14 0.11 0.05 -0.14 -0.07 0.18 -0.07 6 6 -0.03 -0.25 -0.14 0.11 -0.05 -0.14 0.07 0.18 0.07 7 1 0.05 0.39 0.11 -0.23 -0.07 -0.06 -0.05 0.31 0.16 8 1 -0.05 0.39 -0.11 -0.23 0.07 -0.06 0.05 0.31 -0.16 9 1 0.07 -0.22 0.19 -0.02 0.09 -0.20 -0.30 0.34 -0.09 10 1 -0.07 -0.22 -0.19 -0.02 -0.09 -0.20 0.30 0.34 0.09 11 8 -0.15 -0.06 0.08 0.00 0.07 -0.01 0.02 -0.16 -0.01 12 8 0.15 -0.06 -0.08 0.00 -0.07 -0.01 -0.02 -0.16 0.01 13 6 0.00 0.03 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 14 1 0.00 -0.11 0.00 -0.24 0.00 0.36 0.00 0.13 0.00 15 1 0.00 0.09 0.00 -0.13 0.00 -0.09 0.00 -0.10 0.00 16 6 0.04 0.02 0.03 0.00 -0.10 -0.01 -0.03 0.01 -0.01 17 1 0.00 0.03 -0.03 -0.04 -0.07 -0.16 0.15 0.01 0.12 18 6 -0.01 0.02 -0.03 0.09 -0.02 -0.02 -0.03 -0.03 0.01 19 1 -0.03 0.01 -0.07 -0.23 0.04 -0.28 0.01 -0.01 0.07 20 6 -0.04 0.02 -0.03 0.00 0.10 -0.01 0.03 0.01 0.01 21 1 0.00 0.03 0.03 -0.04 0.07 -0.16 -0.15 0.01 -0.12 22 6 0.01 0.02 0.03 0.09 0.02 -0.02 0.03 -0.03 -0.01 23 1 0.03 0.01 0.07 -0.23 -0.04 -0.28 -0.01 -0.01 -0.07 19 20 21 A A A Frequencies -- 780.4902 795.3846 805.6226 Red. masses -- 2.3158 6.7739 2.3091 Frc consts -- 0.8312 2.5249 0.8830 IR Inten -- 11.5978 0.0386 1.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.27 -0.10 0.31 -0.03 -0.01 -0.04 2 6 0.09 0.01 -0.08 -0.07 0.09 -0.14 0.00 0.01 0.02 3 6 0.09 -0.01 -0.08 0.07 0.09 0.14 0.00 0.01 -0.02 4 6 0.00 -0.04 0.01 -0.27 -0.10 -0.31 0.03 -0.01 0.04 5 6 -0.11 -0.03 0.07 0.08 0.09 0.12 -0.03 0.03 -0.02 6 6 -0.11 0.03 0.07 -0.08 0.09 -0.12 0.03 0.03 0.02 7 1 0.11 0.06 -0.02 -0.21 0.15 -0.26 0.00 0.03 0.05 8 1 0.11 -0.06 -0.02 0.21 0.15 0.26 0.00 0.03 -0.05 9 1 -0.14 -0.07 0.02 0.13 0.11 0.16 0.00 0.09 0.04 10 1 -0.14 0.07 0.02 -0.13 0.11 -0.16 0.00 0.09 -0.04 11 8 0.00 -0.05 0.00 0.07 -0.07 0.07 0.00 -0.01 -0.01 12 8 0.00 0.05 0.00 -0.07 -0.07 -0.07 0.00 -0.01 0.01 13 6 -0.01 0.00 0.15 0.00 -0.01 0.00 0.00 -0.09 0.00 14 1 -0.19 0.00 0.28 0.00 -0.15 0.00 0.00 -0.18 0.00 15 1 -0.09 0.00 -0.08 0.00 0.11 0.00 0.00 0.14 0.00 16 6 0.00 -0.07 -0.04 0.03 -0.01 0.01 0.08 -0.09 -0.05 17 1 -0.26 -0.04 -0.37 -0.11 -0.03 -0.05 -0.49 -0.13 -0.30 18 6 0.08 0.00 0.01 0.03 0.02 -0.03 0.13 0.11 -0.05 19 1 -0.23 0.02 -0.28 -0.03 -0.02 -0.14 0.05 0.03 -0.22 20 6 0.00 0.07 -0.04 -0.03 -0.01 -0.01 -0.08 -0.09 0.05 21 1 -0.26 0.04 -0.37 0.11 -0.03 0.05 0.49 -0.13 0.30 22 6 0.08 0.00 0.01 -0.03 0.02 0.03 -0.13 0.11 0.05 23 1 -0.23 -0.02 -0.28 0.03 -0.02 0.14 -0.05 0.03 0.22 22 23 24 A A A Frequencies -- 809.9077 845.5668 853.5599 Red. masses -- 1.7055 1.7286 1.4635 Frc consts -- 0.6591 0.7282 0.6282 IR Inten -- 39.6309 4.8473 4.9446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.08 2 6 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.06 0.00 -0.07 3 6 0.02 0.00 -0.02 0.02 0.00 -0.01 -0.06 0.00 -0.07 4 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.08 5 6 -0.03 0.01 0.00 -0.03 0.02 0.01 0.02 0.01 -0.02 6 6 -0.03 -0.01 0.00 0.03 0.02 -0.01 0.02 -0.01 -0.02 7 1 0.04 0.01 0.01 -0.03 0.03 0.03 0.29 0.00 0.41 8 1 0.04 -0.01 0.01 0.03 0.03 -0.03 0.29 0.00 0.41 9 1 -0.18 -0.02 -0.11 0.10 0.09 0.13 -0.34 -0.06 -0.28 10 1 -0.18 0.02 -0.11 -0.10 0.09 -0.13 -0.34 0.06 -0.28 11 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 12 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 13 6 -0.06 0.00 0.12 0.00 0.10 0.00 0.02 0.00 0.00 14 1 -0.06 0.00 0.12 0.00 -0.13 0.00 -0.02 0.00 0.02 15 1 -0.07 0.00 0.08 0.00 0.07 0.00 0.00 0.00 -0.03 16 6 -0.01 -0.10 0.01 -0.01 0.02 0.08 0.00 0.03 0.01 17 1 0.32 -0.09 0.20 -0.41 0.07 -0.45 0.07 0.03 0.08 18 6 0.01 -0.02 -0.10 -0.04 -0.08 0.10 0.00 0.00 0.03 19 1 0.30 0.14 0.38 -0.21 -0.02 -0.01 -0.08 -0.05 -0.10 20 6 -0.01 0.10 0.01 0.01 0.02 -0.08 0.00 -0.03 0.01 21 1 0.32 0.09 0.20 0.41 0.07 0.45 0.07 -0.03 0.08 22 6 0.01 0.02 -0.10 0.04 -0.08 -0.10 0.00 0.00 0.03 23 1 0.30 -0.14 0.38 0.21 -0.02 0.01 -0.08 0.05 -0.10 25 26 27 A A A Frequencies -- 898.2591 917.0395 932.2780 Red. masses -- 1.3999 1.7263 2.5646 Frc consts -- 0.6655 0.8553 1.3133 IR Inten -- 37.3665 4.5035 19.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.05 0.00 -0.03 0.00 0.00 0.01 0.14 0.04 -0.09 3 6 -0.05 0.00 -0.03 0.00 0.00 0.01 -0.14 0.04 0.09 4 6 0.06 0.02 0.07 0.00 0.00 -0.01 0.01 0.00 0.02 5 6 0.00 -0.02 -0.03 0.01 0.00 0.00 0.16 0.04 -0.10 6 6 0.00 0.02 -0.03 0.01 0.00 0.00 -0.16 0.04 0.10 7 1 0.16 -0.02 0.24 -0.02 -0.01 -0.03 0.23 -0.14 -0.16 8 1 0.16 0.02 0.24 -0.02 0.01 -0.03 -0.23 -0.14 0.16 9 1 0.37 0.11 0.28 -0.06 -0.03 -0.06 -0.08 -0.23 -0.42 10 1 0.37 -0.11 0.28 -0.06 0.03 -0.06 0.08 -0.23 0.42 11 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 12 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 13 6 -0.03 0.00 0.02 0.09 0.00 0.12 0.00 0.00 0.00 14 1 0.08 0.00 -0.06 -0.28 0.00 0.39 0.00 -0.15 0.00 15 1 0.00 0.00 0.12 -0.06 0.00 -0.29 0.00 0.02 0.00 16 6 0.01 -0.05 -0.01 0.01 0.13 -0.03 0.01 0.02 0.03 17 1 -0.20 -0.03 -0.25 -0.09 0.18 -0.31 -0.10 0.02 -0.08 18 6 -0.02 0.01 -0.03 -0.07 0.00 -0.02 0.02 -0.01 0.04 19 1 0.10 0.10 0.18 0.31 -0.12 0.24 -0.17 -0.02 -0.18 20 6 0.01 0.05 -0.01 0.01 -0.13 -0.03 -0.01 0.02 -0.03 21 1 -0.20 0.03 -0.25 -0.09 -0.18 -0.31 0.10 0.02 0.08 22 6 -0.02 -0.01 -0.03 -0.07 0.00 -0.02 -0.02 -0.01 -0.04 23 1 0.10 -0.10 0.18 0.31 0.12 0.24 0.17 -0.02 0.18 28 29 30 A A A Frequencies -- 968.0242 983.7920 984.0380 Red. masses -- 1.3907 1.7124 1.8463 Frc consts -- 0.7678 0.9765 1.0533 IR Inten -- 12.2303 1.5678 1.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 5 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 -0.05 0.03 0.03 0.04 -0.02 -0.01 0.01 0.00 0.01 8 1 0.05 0.03 -0.03 -0.04 -0.02 0.01 0.01 0.00 0.01 9 1 -0.05 0.01 0.02 0.09 0.01 0.04 -0.02 0.03 -0.01 10 1 0.05 0.01 -0.02 -0.09 0.01 -0.04 -0.02 -0.03 -0.01 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.14 0.00 0.21 0.00 -0.09 14 1 0.00 0.06 0.00 0.00 0.48 0.00 -0.23 0.00 0.23 15 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.03 0.00 -0.59 16 6 -0.03 0.02 -0.02 0.01 -0.14 0.02 -0.04 -0.09 0.03 17 1 0.17 0.01 0.17 0.04 -0.18 0.19 -0.32 -0.20 0.24 18 6 0.08 0.00 0.09 -0.02 0.02 0.02 -0.02 0.02 0.01 19 1 -0.40 -0.09 -0.49 -0.18 0.20 0.05 0.01 0.11 0.13 20 6 0.03 0.02 0.02 -0.01 -0.14 -0.02 -0.04 0.09 0.03 21 1 -0.17 0.01 -0.17 -0.03 -0.19 -0.19 -0.32 0.20 0.24 22 6 -0.08 0.00 -0.09 0.02 0.02 -0.02 -0.02 -0.02 0.01 23 1 0.40 -0.09 0.49 0.18 0.20 -0.05 0.01 -0.11 0.13 31 32 33 A A A Frequencies -- 1001.6072 1025.2613 1029.8057 Red. masses -- 1.3742 1.2704 1.2827 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6625 0.3548 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.01 0.00 0.01 -0.02 -0.01 0.00 2 6 -0.01 -0.01 0.02 -0.04 0.01 -0.09 0.07 0.02 0.01 3 6 -0.01 0.01 0.02 0.04 0.01 0.09 -0.07 0.02 -0.01 4 6 0.01 0.00 -0.04 0.01 0.00 -0.01 0.02 -0.01 0.00 5 6 0.04 -0.02 0.03 -0.01 0.00 -0.03 -0.02 0.01 -0.06 6 6 0.04 0.02 0.03 0.01 0.00 0.03 0.02 0.01 0.06 7 1 -0.02 -0.06 -0.04 0.42 -0.03 0.48 -0.09 -0.05 -0.29 8 1 -0.02 0.06 -0.04 -0.42 -0.03 -0.48 0.09 -0.05 0.29 9 1 -0.23 -0.24 -0.27 0.24 0.04 0.13 0.51 0.10 0.31 10 1 -0.23 0.24 -0.27 -0.24 0.04 -0.13 -0.51 0.10 -0.31 11 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 12 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 -0.05 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.16 0.00 -0.19 0.00 0.03 0.00 0.00 0.08 0.00 15 1 0.03 0.00 0.18 0.00 -0.08 0.00 0.00 -0.16 0.00 16 6 0.05 -0.02 0.06 -0.01 0.01 -0.01 -0.01 0.01 -0.02 17 1 -0.39 -0.04 -0.22 0.03 0.01 0.02 0.06 0.02 0.03 18 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.04 0.15 0.15 0.01 -0.03 -0.03 0.01 -0.04 -0.04 20 6 0.05 0.02 0.06 0.01 0.01 0.01 0.01 0.01 0.02 21 1 -0.39 0.04 -0.22 -0.03 0.01 -0.02 -0.06 0.02 -0.03 22 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.04 -0.15 0.15 -0.01 -0.03 0.03 -0.01 -0.04 0.04 34 35 36 A A A Frequencies -- 1077.9300 1098.5420 1104.6597 Red. masses -- 1.5493 1.1950 1.2627 Frc consts -- 1.0606 0.8497 0.9079 IR Inten -- 46.4438 0.0684 19.5086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.05 0.00 0.00 0.00 -0.03 0.00 0.01 2 6 0.05 0.03 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 3 6 0.05 -0.03 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 -0.08 -0.01 0.05 0.00 0.00 0.00 -0.03 0.00 0.01 5 6 0.04 0.06 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 6 6 0.04 -0.06 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 7 1 -0.13 0.36 0.08 0.00 0.00 0.00 -0.07 0.16 0.03 8 1 -0.13 -0.36 0.08 0.00 0.00 0.00 -0.07 -0.16 0.03 9 1 -0.21 0.44 0.07 -0.02 0.00 -0.01 -0.06 0.06 -0.02 10 1 -0.21 -0.44 0.07 0.02 0.00 0.01 -0.06 -0.06 -0.02 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 14 1 0.04 0.00 -0.05 0.00 0.40 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.09 0.00 0.01 0.00 0.02 0.00 -0.08 16 6 0.01 0.02 0.04 -0.03 0.03 0.06 0.03 -0.02 -0.04 17 1 -0.24 -0.01 0.00 -0.39 -0.09 0.32 0.29 0.07 -0.24 18 6 0.02 0.01 -0.03 0.02 -0.03 -0.03 -0.05 0.03 0.05 19 1 0.10 -0.05 -0.01 0.20 -0.30 -0.13 -0.30 0.41 0.20 20 6 0.01 -0.02 0.04 0.03 0.03 -0.06 0.03 0.02 -0.04 21 1 -0.24 0.01 0.00 0.39 -0.09 -0.32 0.29 -0.07 -0.24 22 6 0.02 -0.01 -0.03 -0.02 -0.03 0.03 -0.05 -0.03 0.05 23 1 0.10 0.05 -0.01 -0.20 -0.30 0.13 -0.30 -0.41 0.20 37 38 39 A A A Frequencies -- 1129.0040 1137.0026 1164.7425 Red. masses -- 2.2790 1.1631 1.1331 Frc consts -- 1.7116 0.8859 0.9057 IR Inten -- 0.4741 4.8097 17.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 5 6 -0.02 0.01 0.00 0.01 0.00 0.02 0.01 -0.05 -0.01 6 6 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.05 -0.01 7 1 0.05 -0.10 -0.03 0.01 -0.01 -0.01 -0.22 0.47 0.17 8 1 0.05 0.10 -0.03 -0.01 -0.01 0.01 -0.22 -0.47 0.17 9 1 0.05 0.00 0.04 -0.05 -0.02 -0.03 0.21 -0.36 -0.10 10 1 0.05 0.00 0.04 0.05 -0.02 0.03 0.21 0.36 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.02 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 0.02 14 1 -0.06 0.00 0.09 0.00 0.78 0.00 -0.02 0.00 0.03 15 1 -0.02 0.00 0.08 0.00 -0.48 0.00 -0.01 0.00 0.01 16 6 -0.06 0.13 0.00 0.07 0.00 0.03 -0.01 0.01 -0.01 17 1 -0.14 0.06 0.31 0.03 0.05 -0.22 -0.02 -0.02 0.09 18 6 0.10 0.14 -0.07 0.00 0.00 0.00 0.01 0.01 -0.01 19 1 -0.14 0.53 0.04 -0.10 0.12 0.02 0.04 -0.04 -0.03 20 6 -0.06 -0.13 0.00 -0.07 0.00 -0.03 -0.01 -0.01 -0.01 21 1 -0.14 -0.06 0.31 -0.03 0.05 0.22 -0.02 0.02 0.09 22 6 0.10 -0.14 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 -0.14 -0.53 0.04 0.10 0.12 -0.02 0.04 0.04 -0.03 40 41 42 A A A Frequencies -- 1239.3683 1303.5306 1317.9808 Red. masses -- 2.1098 1.6768 2.7523 Frc consts -- 1.9094 1.6787 2.8169 IR Inten -- 0.7538 1.3477 211.4862 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.13 0.00 0.00 0.00 0.20 -0.01 -0.16 2 6 -0.04 -0.03 0.03 0.00 0.00 0.00 -0.06 0.02 0.04 3 6 0.04 -0.03 -0.03 0.00 0.00 0.00 -0.06 -0.02 0.04 4 6 -0.16 0.00 0.13 0.00 0.00 0.00 0.20 0.01 -0.16 5 6 0.04 0.02 -0.04 0.00 0.00 0.00 -0.07 0.02 0.05 6 6 -0.04 0.02 0.04 0.00 0.00 0.00 -0.07 -0.02 0.05 7 1 -0.23 0.35 0.17 0.01 -0.01 0.00 -0.24 0.36 0.18 8 1 0.23 0.35 -0.17 -0.01 -0.01 0.00 -0.24 -0.36 0.18 9 1 0.34 -0.34 -0.11 -0.02 0.00 -0.01 -0.24 0.34 0.16 10 1 -0.34 -0.34 0.11 0.02 0.00 0.01 -0.24 -0.34 0.16 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.02 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.02 0.00 -0.02 15 1 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 0.00 -0.03 16 6 0.01 0.00 0.01 0.00 -0.06 0.01 -0.01 0.00 0.01 17 1 0.00 0.00 -0.02 -0.08 -0.11 0.15 0.03 0.02 -0.02 18 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.01 0.00 0.00 19 1 -0.01 0.01 -0.01 -0.04 0.15 0.03 -0.01 0.01 0.00 20 6 -0.01 0.00 -0.01 0.00 -0.06 -0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.02 0.08 -0.11 -0.15 0.03 -0.02 -0.02 22 6 0.00 0.00 0.00 -0.05 -0.01 0.04 0.01 0.00 0.00 23 1 0.01 0.01 0.01 0.04 0.15 -0.03 -0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1326.2952 1384.7416 1389.9717 Red. masses -- 1.5941 3.1922 1.5408 Frc consts -- 1.6521 3.6064 1.7539 IR Inten -- 0.4616 18.3990 2.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 0.04 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.04 -0.11 0.01 0.07 -0.07 -0.06 6 6 0.00 0.00 0.00 0.04 0.11 0.01 -0.07 -0.07 0.06 7 1 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.16 0.37 0.12 8 1 0.01 0.01 0.00 0.00 0.01 -0.01 0.16 0.37 -0.12 9 1 0.02 0.00 0.01 -0.18 0.17 0.08 -0.19 0.49 0.15 10 1 -0.02 0.00 -0.01 -0.18 -0.17 0.08 0.19 0.49 -0.15 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 13 6 0.00 -0.06 0.00 -0.06 0.00 0.11 0.00 0.00 0.00 14 1 0.00 -0.04 0.00 0.06 0.00 0.01 0.00 0.01 0.00 15 1 0.00 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 0.00 16 6 0.07 0.08 -0.09 0.12 -0.03 -0.18 0.00 0.00 0.01 17 1 -0.33 -0.09 0.34 -0.20 -0.25 0.45 0.01 0.01 -0.01 18 6 0.00 -0.07 0.01 -0.09 0.13 0.07 0.00 0.00 0.00 19 1 -0.27 0.36 0.18 0.05 -0.13 -0.03 -0.01 0.01 0.00 20 6 -0.07 0.08 0.09 0.12 0.03 -0.18 0.00 0.00 -0.01 21 1 0.33 -0.09 -0.34 -0.20 0.25 0.45 -0.01 0.01 0.01 22 6 0.00 -0.07 -0.01 -0.09 -0.13 0.07 0.00 0.00 0.00 23 1 0.27 0.36 -0.18 0.05 0.13 -0.03 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1402.3964 1464.4187 1492.9714 Red. masses -- 2.2056 3.3636 1.6515 Frc consts -- 2.5557 4.2499 2.1689 IR Inten -- 0.0061 7.5344 14.7370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.06 0.02 -0.01 0.00 0.00 -0.01 0.00 2 6 0.12 -0.07 -0.09 -0.01 0.03 0.00 0.00 0.01 0.00 3 6 -0.12 -0.07 0.09 -0.01 -0.03 0.00 0.00 -0.01 0.00 4 6 0.09 0.00 -0.06 0.02 0.01 0.00 0.00 0.01 0.00 5 6 -0.08 0.05 0.08 -0.06 0.26 0.01 -0.01 0.09 0.01 6 6 0.08 0.05 -0.08 -0.06 -0.26 0.01 -0.01 -0.09 0.01 7 1 -0.17 0.51 0.14 0.00 0.02 0.00 0.01 0.00 -0.01 8 1 0.17 0.51 -0.14 0.00 -0.02 0.00 0.01 0.00 -0.01 9 1 0.06 -0.34 -0.10 0.27 -0.22 -0.14 0.07 -0.07 -0.06 10 1 -0.06 -0.34 0.10 0.27 0.22 -0.14 0.07 0.07 -0.06 11 8 -0.01 0.00 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 0.00 0.01 0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 -0.03 0.00 0.04 -0.02 0.00 0.06 14 1 0.00 -0.02 0.00 -0.01 0.00 0.04 0.50 0.00 -0.36 15 1 0.00 0.00 0.00 -0.01 0.00 0.11 -0.23 0.00 -0.58 16 6 0.00 0.00 -0.01 0.11 0.03 -0.09 -0.01 -0.03 0.02 17 1 0.00 -0.01 0.01 -0.29 -0.13 0.27 0.12 0.02 -0.11 18 6 -0.01 0.00 0.00 -0.04 -0.10 0.03 -0.01 0.13 0.01 19 1 0.01 -0.02 0.00 -0.19 0.13 0.15 0.14 -0.12 -0.12 20 6 0.00 0.00 0.01 0.11 -0.03 -0.09 -0.01 0.03 0.02 21 1 0.00 -0.01 -0.01 -0.29 0.13 0.27 0.12 -0.02 -0.11 22 6 0.01 0.00 0.00 -0.04 0.10 0.03 -0.01 -0.13 0.01 23 1 -0.01 -0.02 0.00 -0.19 -0.13 0.15 0.14 0.12 -0.12 49 50 51 A A A Frequencies -- 1508.2634 1510.3295 1672.2689 Red. masses -- 1.6908 3.1757 7.8818 Frc consts -- 2.2661 4.2681 12.9863 IR Inten -- 2.7329 15.2427 28.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.10 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.52 0.04 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.52 0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.10 0.00 5 6 -0.01 0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 6 6 -0.01 -0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.34 -0.11 -0.26 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.34 0.11 -0.26 9 1 0.05 -0.05 -0.05 0.02 -0.02 0.01 -0.03 0.01 0.02 10 1 0.05 0.05 -0.05 -0.02 -0.02 -0.01 -0.03 -0.01 0.02 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 -0.02 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.02 13 6 0.02 0.00 -0.08 0.00 -0.04 0.00 0.00 0.00 0.00 14 1 -0.48 0.00 0.32 0.00 0.08 0.00 0.01 0.00 0.00 15 1 0.25 0.00 0.60 0.00 0.33 0.00 -0.01 0.00 -0.03 16 6 -0.01 -0.05 0.01 -0.14 0.04 0.12 -0.01 0.00 0.00 17 1 0.13 0.00 -0.12 0.11 0.18 -0.14 0.01 0.00 0.01 18 6 -0.02 0.13 0.01 0.18 -0.09 -0.14 0.00 -0.01 0.00 19 1 0.15 -0.14 -0.11 -0.14 0.50 0.10 -0.01 0.00 0.00 20 6 -0.01 0.05 0.01 0.14 0.04 -0.12 -0.01 0.00 0.00 21 1 0.13 0.00 -0.12 -0.11 0.18 0.14 0.01 0.00 0.01 22 6 -0.02 -0.13 0.01 -0.18 -0.09 0.14 0.00 0.01 0.00 23 1 0.15 0.14 -0.11 0.14 0.50 -0.10 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1740.9422 1741.1512 3021.4305 Red. masses -- 10.7906 9.8913 1.0729 Frc consts -- 19.2693 17.6676 5.7710 IR Inten -- 387.4607 71.9951 12.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.52 0.03 0.05 0.50 0.03 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.01 -0.17 -0.02 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 0.17 -0.02 0.00 0.00 0.00 4 6 -0.05 0.54 -0.04 0.05 -0.48 0.03 0.00 0.00 0.00 5 6 0.01 -0.06 -0.01 -0.02 0.07 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.01 -0.02 -0.08 0.00 0.00 0.00 0.00 7 1 -0.09 0.17 0.08 -0.16 0.20 0.14 0.00 0.00 0.00 8 1 0.10 0.18 -0.08 -0.15 -0.19 0.14 0.00 0.00 0.00 9 1 -0.10 0.18 0.07 0.10 -0.17 -0.06 0.00 0.00 0.00 10 1 0.09 0.18 -0.07 0.11 0.18 -0.06 0.00 0.00 0.00 11 8 0.03 -0.34 0.03 -0.03 0.29 -0.02 0.00 0.00 0.00 12 8 -0.03 -0.33 -0.02 -0.03 -0.31 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.07 14 1 0.00 0.02 0.00 0.01 0.00 -0.01 0.60 0.00 0.78 15 1 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.13 0.00 0.02 16 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.02 0.04 -0.01 0.02 0.01 -0.01 -0.01 18 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.04 -0.01 0.02 0.04 0.01 0.02 0.01 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3165.4486 3192.0968 3210.5735 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4288 6.5245 6.6707 IR Inten -- 4.0020 3.0121 12.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 0.03 -0.04 -0.04 0.03 3 6 0.00 0.00 0.00 0.04 -0.03 -0.03 -0.04 0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.48 0.37 -0.35 0.48 0.38 -0.35 8 1 0.00 0.00 0.00 -0.48 0.37 0.35 0.48 -0.38 -0.35 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.04 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.94 0.00 -0.32 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 1 -0.01 0.04 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3214.0348 3216.1632 3226.3094 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6220 6.6237 6.7000 IR Inten -- 3.3323 1.2037 4.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.05 0.00 0.00 0.00 0.02 0.03 -0.04 6 6 -0.03 0.03 0.05 0.00 0.00 0.00 0.02 -0.03 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 9 1 -0.31 -0.35 0.53 -0.02 -0.02 0.02 -0.29 -0.32 0.48 10 1 0.31 -0.35 -0.53 0.02 -0.02 -0.02 -0.29 0.32 0.48 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.02 0.00 0.05 -0.27 -0.06 -0.04 0.19 0.04 18 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.01 0.01 -0.01 19 1 -0.02 -0.02 0.01 0.38 0.37 -0.37 -0.11 -0.11 0.11 20 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 0.02 0.00 -0.05 -0.27 0.06 -0.04 -0.19 0.04 22 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 -0.01 -0.01 23 1 0.02 -0.02 -0.01 -0.38 0.37 0.37 -0.11 0.11 0.11 61 62 63 A A A Frequencies -- 3228.0571 3236.9931 3243.7732 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7053 6.7613 6.8412 IR Inten -- 3.9524 5.7635 5.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 0.14 -0.21 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.12 -0.14 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -0.02 16 6 0.01 -0.04 -0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 17 1 -0.08 0.45 0.11 -0.11 0.62 0.15 0.09 -0.47 -0.11 18 6 0.02 0.03 -0.02 -0.02 -0.01 0.02 0.03 0.03 -0.03 19 1 -0.26 -0.26 0.25 0.17 0.16 -0.16 -0.29 -0.29 0.29 20 6 0.01 0.04 -0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 21 1 -0.08 -0.45 0.11 0.11 0.62 -0.15 0.09 0.47 -0.11 22 6 0.02 -0.03 -0.02 0.02 -0.01 -0.02 0.03 -0.03 -0.03 23 1 -0.26 0.26 0.25 -0.17 0.16 0.16 -0.29 0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.715172035.212233050.96456 X 0.99985 0.00000 -0.01723 Y 0.00000 1.00000 0.00000 Z 0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12395 0.88676 0.59153 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.4 (Joules/Mol) 113.70253 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.26 140.79 174.52 226.32 257.79 (Kelvin) 367.85 400.14 599.52 641.26 644.91 683.51 684.51 810.21 848.08 902.94 1095.07 1111.50 1122.95 1144.38 1159.11 1165.28 1216.58 1228.08 1292.39 1319.41 1341.34 1392.77 1415.46 1415.81 1441.09 1475.12 1481.66 1550.90 1580.55 1589.36 1624.38 1635.89 1675.80 1783.17 1875.49 1896.28 1908.24 1992.33 1999.86 2017.73 2106.97 2148.05 2170.05 2173.02 2406.02 2504.82 2505.13 4347.16 4554.37 4592.71 4619.29 4624.27 4627.34 4641.93 4644.45 4657.31 4667.06 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334162 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.812 27.175 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.080 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.724 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158478D-66 -66.800030 -153.812753 Total V=0 0.350272D+17 16.544406 38.094902 Vib (Bot) 0.155322D-80 -80.808768 -186.069065 Vib (Bot) 1 0.259342D+01 0.413873 0.952978 Vib (Bot) 2 0.209821D+01 0.321848 0.741083 Vib (Bot) 3 0.168429D+01 0.226417 0.521345 Vib (Bot) 4 0.128630D+01 0.109341 0.251768 Vib (Bot) 5 0.112132D+01 0.049730 0.114507 Vib (Bot) 6 0.761300D+00 -0.118444 -0.272728 Vib (Bot) 7 0.691995D+00 -0.159897 -0.368176 Vib (Bot) 8 0.422454D+00 -0.374221 -0.861675 Vib (Bot) 9 0.386097D+00 -0.413303 -0.951666 Vib (Bot) 10 0.383130D+00 -0.416654 -0.959381 Vib (Bot) 11 0.353539D+00 -0.451563 -1.039763 Vib (Bot) 12 0.352815D+00 -0.452453 -1.041812 Vib (Bot) 13 0.275160D+00 -0.560415 -1.290402 Vib (Bot) 14 0.256070D+00 -0.591641 -1.362305 Vib (V=0) 0.343295D+03 2.535668 5.838591 Vib (V=0) 1 0.314118D+01 0.497093 1.144599 Vib (V=0) 2 0.265696D+01 0.424385 0.977182 Vib (V=0) 3 0.225694D+01 0.353520 0.814010 Vib (V=0) 4 0.188006D+01 0.274171 0.631303 Vib (V=0) 5 0.172775D+01 0.237480 0.546818 Vib (V=0) 6 0.141081D+01 0.149469 0.344165 Vib (V=0) 7 0.135373D+01 0.131533 0.302865 Vib (V=0) 8 0.115457D+01 0.062422 0.143732 Vib (V=0) 9 0.113172D+01 0.053739 0.123739 Vib (V=0) 10 0.112991D+01 0.053044 0.122139 Vib (V=0) 11 0.111236D+01 0.046247 0.106487 Vib (V=0) 12 0.111195D+01 0.046084 0.106112 Vib (V=0) 13 0.107071D+01 0.029673 0.068325 Vib (V=0) 14 0.106176D+01 0.026025 0.059926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113033D+07 6.053204 13.938018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000350 -0.000000795 -0.000001784 2 6 0.000000018 -0.000000001 0.000000265 3 6 0.000000123 -0.000000225 0.000000187 4 6 0.000001831 -0.000000529 0.000000587 5 6 -0.000003253 0.000004629 0.000000818 6 6 -0.000001585 -0.000003695 0.000002329 7 1 -0.000000251 -0.000000026 0.000000703 8 1 -0.000000198 -0.000000020 0.000000657 9 1 0.000000430 0.000000051 -0.000000321 10 1 0.000001681 -0.000000413 -0.000000022 11 8 -0.000000348 0.000000972 0.000000255 12 8 -0.000000259 -0.000000404 0.000000480 13 6 -0.000002941 0.000000682 0.000002342 14 1 -0.000000177 0.000000321 -0.000000662 15 1 -0.000000133 -0.000000309 -0.000000539 16 6 0.000002279 -0.000000210 -0.000003968 17 1 -0.000000816 -0.000000095 0.000001123 18 6 0.000001233 -0.000003521 -0.000000385 19 1 0.000000194 -0.000000058 -0.000000522 20 6 0.000000391 0.000000216 -0.000004622 21 1 -0.000001870 -0.000000343 0.000001565 22 6 0.000003058 0.000003815 0.000002036 23 1 0.000000243 -0.000000041 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004629 RMS 0.000001602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003578 RMS 0.000000666 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02478 0.00309 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03699 0.04164 Eigenvalues --- 0.04238 0.04669 0.04955 0.05045 0.05361 Eigenvalues --- 0.06542 0.06646 0.07104 0.08123 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14487 Eigenvalues --- 0.15472 0.15729 0.17591 0.20472 0.21771 Eigenvalues --- 0.22861 0.24839 0.26071 0.28555 0.30506 Eigenvalues --- 0.30614 0.31474 0.32593 0.33677 0.35538 Eigenvalues --- 0.36169 0.36237 0.36552 0.36620 0.36631 Eigenvalues --- 0.36807 0.36838 0.36970 0.39306 0.43811 Eigenvalues --- 0.55824 0.80947 0.81117 Eigenvectors required to have negative eigenvalues: R14 R12 D26 D28 D69 1 0.57793 0.57793 0.14332 -0.14332 -0.14236 D60 D9 D23 R10 D63 1 0.14236 -0.11122 0.11121 -0.10950 -0.10494 Angle between quadratic step and forces= 67.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R2 2.80126 0.00000 0.00000 -0.00001 -0.00001 2.80125 R3 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R6 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R7 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R8 2.80124 0.00000 0.00000 0.00001 0.00001 2.80125 R9 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R10 2.66703 0.00000 0.00000 -0.00002 -0.00002 2.66701 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 4.20700 0.00000 0.00000 -0.00004 -0.00004 4.20696 R13 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R14 4.20685 0.00000 0.00000 0.00011 0.00011 4.20696 R15 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 R16 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R17 2.85153 0.00000 0.00000 0.00000 0.00000 2.85153 R18 2.85154 0.00000 0.00000 0.00000 0.00000 2.85153 R19 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R20 2.65684 0.00000 0.00000 -0.00001 -0.00001 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.64420 0.00000 0.00000 0.00001 0.00001 2.64421 R23 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R24 2.65685 0.00000 0.00000 -0.00002 -0.00002 2.65684 R25 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 A1 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A3 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A4 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A5 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A6 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A7 2.12752 0.00000 0.00000 0.00000 0.00000 2.12751 A8 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A9 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A10 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A11 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A12 2.13946 0.00000 0.00000 -0.00001 -0.00001 2.13945 A13 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A14 1.98028 0.00000 0.00000 -0.00001 -0.00001 1.98028 A15 1.72687 0.00000 0.00000 0.00000 0.00000 1.72687 A16 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A17 1.77416 0.00000 0.00000 0.00002 0.00002 1.77418 A18 1.62979 0.00000 0.00000 0.00000 0.00000 1.62979 A19 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A20 1.98028 0.00000 0.00000 0.00000 0.00000 1.98028 A21 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A22 2.09601 0.00000 0.00000 0.00000 0.00000 2.09602 A23 1.77420 0.00000 0.00000 -0.00001 -0.00001 1.77418 A24 1.62980 0.00000 0.00000 -0.00001 -0.00001 1.62979 A25 1.87692 0.00000 0.00000 0.00000 0.00000 1.87692 A26 1.88549 0.00000 0.00000 0.00000 0.00000 1.88550 A27 1.88550 0.00000 0.00000 0.00000 0.00000 1.88550 A28 2.03131 0.00000 0.00000 -0.00001 -0.00001 2.03130 A29 2.03131 0.00000 0.00000 0.00000 0.00000 2.03130 A30 1.74407 0.00000 0.00000 0.00000 0.00000 1.74407 A31 1.59616 0.00000 0.00000 0.00002 0.00002 1.59618 A32 1.78851 0.00000 0.00000 0.00002 0.00002 1.78853 A33 1.70823 0.00000 0.00000 -0.00001 -0.00001 1.70822 A34 2.15858 0.00000 0.00000 -0.00001 -0.00001 2.15857 A35 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A36 2.17518 0.00000 0.00000 0.00000 0.00000 2.17517 A37 2.18446 0.00000 0.00000 0.00000 0.00000 2.18447 A38 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A39 2.18946 0.00000 0.00000 0.00000 0.00000 2.18946 A40 1.59620 0.00000 0.00000 -0.00002 -0.00002 1.59618 A41 1.78848 0.00000 0.00000 0.00004 0.00004 1.78852 A42 1.70825 0.00000 0.00000 -0.00002 -0.00002 1.70822 A43 2.15858 0.00000 0.00000 -0.00001 -0.00001 2.15857 A44 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A45 2.17517 0.00000 0.00000 0.00000 0.00000 2.17517 A46 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A47 2.18947 0.00000 0.00000 0.00000 0.00000 2.18946 A48 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 D1 0.10998 0.00000 0.00000 0.00001 0.00001 0.10999 D2 -3.06308 0.00000 0.00000 0.00001 0.00001 -3.06307 D3 -3.01497 0.00000 0.00000 0.00001 0.00001 -3.01496 D4 0.09515 0.00000 0.00000 0.00001 0.00001 0.09516 D5 -0.10846 0.00000 0.00000 0.00000 0.00000 -0.10846 D6 -2.77948 0.00000 0.00000 -0.00001 -0.00001 -2.77949 D7 1.79914 0.00000 0.00000 0.00000 0.00000 1.79914 D8 3.01606 0.00000 0.00000 0.00000 0.00000 3.01606 D9 0.34504 0.00000 0.00000 -0.00001 -0.00001 0.34502 D10 -1.35952 0.00000 0.00000 -0.00001 -0.00001 -1.35952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.10794 0.00000 0.00000 0.00000 0.00000 3.10793 D13 -3.10793 0.00000 0.00000 0.00000 0.00000 -3.10794 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.10998 0.00000 0.00000 -0.00001 -0.00001 -0.10999 D16 3.01496 0.00000 0.00000 0.00000 0.00000 3.01496 D17 3.06308 0.00000 0.00000 -0.00001 -0.00001 3.06307 D18 -0.09516 0.00000 0.00000 -0.00001 -0.00001 -0.09516 D19 0.10844 0.00000 0.00000 0.00001 0.00001 0.10846 D20 2.77950 0.00000 0.00000 -0.00001 -0.00001 2.77949 D21 -1.79913 0.00000 0.00000 -0.00001 -0.00001 -1.79914 D22 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01606 D23 -0.34501 0.00000 0.00000 -0.00001 -0.00001 -0.34502 D24 1.35954 0.00000 0.00000 -0.00001 -0.00001 1.35952 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 D27 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88200 D28 -2.64016 0.00000 0.00000 0.00001 0.00001 -2.64015 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 1.76103 0.00000 0.00000 0.00000 0.00000 1.76103 D31 1.88200 0.00000 0.00000 0.00000 0.00000 1.88200 D32 -1.76105 0.00000 0.00000 0.00001 0.00001 -1.76103 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 1.49858 0.00000 0.00000 0.00001 0.00001 1.49860 D35 -0.68326 0.00000 0.00000 0.00002 0.00002 -0.68324 D36 -2.92041 0.00000 0.00000 0.00002 0.00002 -2.92039 D37 -0.66448 0.00000 0.00000 0.00001 0.00001 -0.66447 D38 -2.84632 0.00000 0.00000 0.00001 0.00001 -2.84631 D39 1.19971 0.00000 0.00000 0.00001 0.00001 1.19972 D40 -2.78802 0.00000 0.00000 0.00001 0.00001 -2.78802 D41 1.31332 0.00000 0.00000 0.00001 0.00001 1.31333 D42 -0.92383 0.00000 0.00000 0.00001 0.00001 -0.92382 D43 -1.49860 0.00000 0.00000 0.00000 0.00000 -1.49860 D44 0.68325 0.00000 0.00000 -0.00001 -0.00001 0.68324 D45 2.92039 0.00000 0.00000 0.00000 0.00000 2.92039 D46 0.66447 0.00000 0.00000 0.00001 0.00001 0.66447 D47 2.84631 0.00000 0.00000 0.00000 0.00000 2.84631 D48 -1.19973 0.00000 0.00000 0.00001 0.00001 -1.19972 D49 2.78801 0.00000 0.00000 0.00000 0.00000 2.78802 D50 -1.31333 0.00000 0.00000 0.00000 0.00000 -1.31333 D51 0.92382 0.00000 0.00000 0.00000 0.00000 0.92382 D52 -3.09527 0.00000 0.00000 0.00001 0.00001 -3.09525 D53 -1.24427 0.00000 0.00000 0.00004 0.00004 -1.24423 D54 1.46618 0.00000 0.00000 0.00001 0.00001 1.46619 D55 -0.98315 0.00000 0.00000 0.00001 0.00001 -0.98313 D56 0.86785 0.00000 0.00000 0.00005 0.00005 0.86790 D57 -2.70489 0.00000 0.00000 0.00002 0.00002 -2.70487 D58 1.21927 0.00000 0.00000 0.00001 0.00001 1.21928 D59 3.07027 0.00000 0.00000 0.00004 0.00004 3.07031 D60 -0.50247 0.00000 0.00000 0.00001 0.00001 -0.50246 D61 3.09524 0.00000 0.00000 0.00001 0.00001 3.09525 D62 1.24425 0.00000 0.00000 -0.00002 -0.00002 1.24423 D63 -1.46617 0.00000 0.00000 -0.00002 -0.00002 -1.46619 D64 0.98313 0.00000 0.00000 0.00001 0.00001 0.98313 D65 -0.86787 0.00000 0.00000 -0.00003 -0.00003 -0.86789 D66 2.70489 0.00000 0.00000 -0.00002 -0.00002 2.70487 D67 -1.21930 0.00000 0.00000 0.00002 0.00002 -1.21928 D68 -3.07029 0.00000 0.00000 -0.00002 -0.00002 -3.07031 D69 0.50247 0.00000 0.00000 -0.00001 -0.00001 0.50246 D70 1.70416 0.00000 0.00000 -0.00002 -0.00002 1.70414 D71 -1.30472 0.00000 0.00000 -0.00002 -0.00002 -1.30474 D72 -2.94069 0.00000 0.00000 0.00000 0.00000 -2.94069 D73 0.33362 0.00000 0.00000 0.00000 0.00000 0.33362 D74 -0.23545 0.00000 0.00000 -0.00003 -0.00003 -0.23549 D75 3.03886 0.00000 0.00000 -0.00003 -0.00003 3.03882 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 3.00840 0.00000 0.00000 0.00000 0.00000 3.00840 D78 -3.00839 0.00000 0.00000 -0.00001 -0.00001 -3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.30475 0.00000 0.00000 -0.00001 -0.00001 1.30474 D81 -1.70411 0.00000 0.00000 -0.00002 -0.00002 -1.70414 D82 -0.33363 0.00000 0.00000 0.00001 0.00001 -0.33362 D83 2.94068 0.00000 0.00000 0.00001 0.00001 2.94069 D84 -3.03884 0.00000 0.00000 0.00002 0.00002 -3.03882 D85 0.23547 0.00000 0.00000 0.00001 0.00001 0.23549 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-3.247264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4909 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4824 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4909 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4113 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,16) 2.2262 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,20) 2.2262 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(13,16) 1.509 -DE/DX = 0.0 ! ! R18 R(13,20) 1.509 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0846 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4059 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3992 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4059 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.221 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1901 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.5817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8976 -DE/DX = 0.0 ! ! A5 A(1,2,7) 115.5782 -DE/DX = 0.0 ! ! A6 A(3,2,7) 122.4984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.8978 -DE/DX = 0.0 ! ! A8 A(2,3,8) 122.4983 -DE/DX = 0.0 ! ! A9 A(4,3,8) 115.5781 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.221 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1897 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.582 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5774 -DE/DX = 0.0 ! ! A14 A(4,5,9) 113.4619 -DE/DX = 0.0 ! ! A15 A(4,5,16) 98.9423 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.0928 -DE/DX = 0.0 ! ! A17 A(6,5,16) 101.6521 -DE/DX = 0.0 ! ! A18 A(9,5,16) 93.38 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.577 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.4617 -DE/DX = 0.0 ! ! A21 A(1,6,20) 98.9416 -DE/DX = 0.0 ! ! A22 A(5,6,10) 120.0926 -DE/DX = 0.0 ! ! A23 A(5,6,20) 101.6539 -DE/DX = 0.0 ! ! A24 A(10,6,20) 93.3805 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.5396 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.0308 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.031 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.3856 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.3852 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.9277 -DE/DX = 0.0 ! ! A31 A(5,16,13) 91.4535 -DE/DX = 0.0 ! ! A32 A(5,16,17) 102.4741 -DE/DX = 0.0 ! ! A33 A(5,16,18) 97.8745 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.6776 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.434 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.6284 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1606 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.9126 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.447 -DE/DX = 0.0 ! ! A40 A(6,20,13) 91.4557 -DE/DX = 0.0 ! ! A41 A(6,20,21) 102.4726 -DE/DX = 0.0 ! ! A42 A(6,20,22) 97.8754 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.6775 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4337 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.6282 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.9123 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4472 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1606 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.3016 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -175.5015 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -172.7449 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 5.452 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -6.2143 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -159.2528 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) 103.0834 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 172.8076 -DE/DX = 0.0 ! ! D9 D(12,1,6,10) 19.7692 -DE/DX = 0.0 ! ! D10 D(12,1,6,20) -77.8947 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 178.0716 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -178.0713 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -6.3017 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 172.7445 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 175.5017 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) -5.4521 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 6.2133 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 159.2537 -DE/DX = 0.0 ! ! D21 D(3,4,5,16) -103.0827 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) -172.8083 -DE/DX = 0.0 ! ! D23 D(11,4,5,9) -19.7679 -DE/DX = 0.0 ! ! D24 D(11,4,5,16) 77.8957 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 151.2696 -DE/DX = 0.0 ! ! D27 D(4,5,6,20) -107.8294 -DE/DX = 0.0 ! ! D28 D(9,5,6,1) -151.2702 -DE/DX = 0.0 ! ! D29 D(9,5,6,10) -0.0013 -DE/DX = 0.0 ! ! D30 D(9,5,6,20) 100.8996 -DE/DX = 0.0 ! ! D31 D(16,5,6,1) 107.8306 -DE/DX = 0.0 ! ! D32 D(16,5,6,10) -100.9005 -DE/DX = 0.0 ! ! D33 D(16,5,6,20) 0.0004 -DE/DX = 0.0 ! ! D34 D(4,5,16,13) 85.8624 -DE/DX = 0.0 ! ! D35 D(4,5,16,17) -39.1478 -DE/DX = 0.0 ! ! D36 D(4,5,16,18) -167.3272 -DE/DX = 0.0 ! ! D37 D(6,5,16,13) -38.0721 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -163.0823 -DE/DX = 0.0 ! ! D39 D(6,5,16,18) 68.7382 -DE/DX = 0.0 ! ! D40 D(9,5,16,13) -159.742 -DE/DX = 0.0 ! ! D41 D(9,5,16,17) 75.2478 -DE/DX = 0.0 ! ! D42 D(9,5,16,18) -52.9316 -DE/DX = 0.0 ! ! D43 D(1,6,20,13) -85.8633 -DE/DX = 0.0 ! ! D44 D(1,6,20,21) 39.1471 -DE/DX = 0.0 ! ! D45 D(1,6,20,22) 167.3262 -DE/DX = 0.0 ! ! D46 D(5,6,20,13) 38.0712 -DE/DX = 0.0 ! ! D47 D(5,6,20,21) 163.0816 -DE/DX = 0.0 ! ! D48 D(5,6,20,22) -68.7393 -DE/DX = 0.0 ! ! D49 D(10,6,20,13) 159.7413 -DE/DX = 0.0 ! ! D50 D(10,6,20,21) -75.2483 -DE/DX = 0.0 ! ! D51 D(10,6,20,22) 52.9308 -DE/DX = 0.0 ! ! D52 D(14,13,16,5) -177.3458 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -71.2914 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 84.0059 -DE/DX = 0.0 ! ! D55 D(15,13,16,5) -56.3303 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 49.7242 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.9786 -DE/DX = 0.0 ! ! D58 D(20,13,16,5) 69.859 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 175.9134 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -28.7893 -DE/DX = 0.0 ! ! D61 D(14,13,20,6) 177.3444 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 71.2902 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -84.0056 -DE/DX = 0.0 ! ! D64 D(15,13,20,6) 56.329 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -49.7251 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.979 -DE/DX = 0.0 ! ! D67 D(16,13,20,6) -69.8605 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -175.9146 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 28.7895 -DE/DX = 0.0 ! ! D70 D(5,16,18,19) 97.641 -DE/DX = 0.0 ! ! D71 D(5,16,18,22) -74.7549 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -168.489 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.1151 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.4905 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 174.1136 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0005 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.3687 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.3683 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(6,20,22,18) 74.7568 -DE/DX = 0.0 ! ! D81 D(6,20,22,23) -97.6386 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.1158 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 168.4888 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -174.1129 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 13.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C11H10O2|CMM314|18 -Oct-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,-2.3406562077,0.1046470656,-0. 008233969|C,-1.3440021898,-0.6827129091,0.772482609|C,-1.345116634,-2. 0265934925,0.7746557428|C,-2.3430736274,-2.8148262566,-0.003516713|C,- 3.4306106494,-2.0609337876,-0.6715585921|C,-3.4294523544,-0.6496069266 ,-0.6738361846|H,-0.6024578139,-0.0983354191,1.3115486581|H,-0.6045403 119,-2.6104515999,1.3156120836|H,-3.8966860363,-2.6053084027,-1.484674 4728|H,-3.8946181911,-0.1070977453,-1.4887195983|O,-2.236245654,-4.035 1683578,-0.0873814345|O,-2.2318184476,1.3245320912,-0.096047137|C,-4.6 879128158,-1.3504850298,1.6345253485|H,-5.3540850344,-1.3484812364,2.5 130864446|H,-3.6616336073,-1.3507619548,2.0006079314|C,-5.084733615,-2 .5069133648,0.7501150631|H,-4.9035813794,-3.5462354997,1.0016942858|C, -6.1506458752,-2.0516043078,-0.0456195195|H,-6.7833277126,-2.681276707 8,-0.662296712|C,-5.0827560795,-0.1962716268,0.7463388696|H,-4.8998393 786,0.843556045,0.9945334028|C,-6.1494561191,-0.6523585074,-0.04790379 11|H,-6.7810660857,-0.0236250793,-0.6666343152||Version=EM64W-G09RevD. 01|State=1-A|HF=-575.5265349|RMSD=2.570e-009|RMSF=1.602e-006|ZeroPoint =0.1811965|Thermal=0.1914283|Dipole=-0.9864433,0.0016006,0.4613213|Dip oleDeriv=1.0759741,0.0983449,0.0952708,0.4710582,1.1794089,-0.166409,0 .540512,-0.0143482,0.2833225,-0.1201531,0.2434101,0.0011382,0.2594928, -0.0535104,0.1137691,-0.0311282,0.1333759,-0.0829684,-0.120973,-0.2432 897,0.0017402,-0.2594936,-0.0534483,-0.1138653,-0.0305043,-0.1334153,- 0.0821631,1.075086,-0.0978832,0.0958461,-0.4691764,1.1809145,0.1633539 ,0.5420953,0.0105418,0.2827373,-0.4594491,0.3999842,0.004756,0.4037429 ,-0.0690476,0.0278331,-0.2129583,0.1280896,-0.027922,-0.4606821,-0.399 3186,0.0059775,-0.4037568,-0.0682006,-0.0277188,-0.2118695,-0.1275982, -0.0274033,0.0016266,-0.0383384,-0.0631429,-0.0560109,0.0261366,-0.034 396,-0.0795678,-0.0168007,0.060991,0.0017821,0.0381736,-0.0632088,0.05 57923,0.0261475,0.0346131,-0.0797214,0.0170446,0.0608241,0.0098282,-0. 040575,-0.0310643,0.0205107,0.0029999,-0.0438956,-0.0501482,-0.0045052 ,0.0002961,0.0098519,0.0404636,-0.0311213,-0.0206876,0.0031236,0.04393 94,-0.0500632,0.0045771,0.0001373,-0.5802338,0.0551889,-0.0264377,0.43 28558,-1.1357701,-0.1321245,-0.1138937,-0.0672459,-0.3660434,-0.581023 5,-0.0561843,-0.0260401,-0.4340996,-1.1343,0.1346521,-0.112372,0.06991 87,-0.3666966,0.0994118,-0.0001666,0.0133059,-0.0003921,-0.1239817,0.0 00032,-0.1249661,0.00015,-0.0976268,-0.0140367,0.0002026,0.0698771,0.0 002262,0.0908294,-0.0002871,0.0821536,-0.0002922,-0.0458241,-0.007394, -0.0001276,-0.0990492,-0.0000089,0.0299556,0.0001458,-0.0278236,0.0000 862,0.0696169,-0.0620786,-0.1086941,0.0199874,-0.0537908,0.0608809,0.0 215294,-0.1689809,-0.0496145,0.2124971,0.0616066,0.0131503,-0.0067087, 0.0098349,-0.0227902,0.0150665,0.0117751,0.0293347,0.0394151,-0.029106 1,-0.0003703,0.0766735,-0.0994963,-0.0234879,0.1469113,0.2635578,0.259 0434,-0.1375978,0.0645303,-0.0303054,-0.06356,-0.0561135,0.0355405,-0. 0438135,-0.1257608,-0.0684097,0.0545443,-0.0618659,0.1089637,0.0196058 ,0.0534057,0.0606887,-0.0210543,-0.1690548,0.0503852,0.2123945,0.06158 36,-0.013322,-0.0066971,-0.0099401,-0.022895,-0.014852,0.0117455,-0.02 9149,0.0395603,-0.0289691,0.000647,0.0764355,0.1003976,-0.0249553,-0.1 474119,0.2628028,-0.2598522,-0.1362686,0.064684,0.0300462,-0.063584,0. 0556495,0.0357611,0.0439822,-0.1258293,0.068684,0.0541775|Polar=142.25 40783,0.0069701,138.83391,6.6540469,-0.0975596,82.0700614|PG=C01 [X(C1 1H10O2)]|NImag=1||0.41105990,0.05946019,0.89388656,0.14712129,-0.04938 900,0.31254562,-0.15894686,0.01914644,-0.05996412,0.43193909,0.0160394 1,-0.08834884,0.01262198,0.07019783,0.83094070,-0.05830602,0.01600472, -0.12024403,0.23113162,0.03939551,0.28839732,0.00689739,0.01881349,0.0 0374350,-0.09816978,0.00656842,-0.03821155,0.43170733,0.00755569,-0.02 938722,0.00685034,-0.00738996,-0.51894619,-0.00330930,-0.06878912,0.83 090877,0.00346379,0.01558903,0.00340680,-0.03818239,0.00481011,-0.0744 0244,0.23128815,-0.04153330,0.28865959,0.01506893,0.00346494,0.0185816 8,0.00685331,-0.00760396,0.00346209,-0.15900364,-0.01611056,-0.0582792 3,0.41086867,-0.00342887,0.00074617,0.00007941,-0.01886076,-0.02941503 ,-0.01548818,-0.01922226,-0.08838220,-0.01601010,-0.05819407,0.8943870 9,0.01859244,-0.00010453,0.00256670,0.00379297,-0.00674985,0.00347910, -0.05992201,-0.01262524,-0.12015063,0.14739694,0.04725799,0.31223524,- 0.00147509,-0.02338793,-0.00385763,-0.00175287,0.00129669,-0.00089817, -0.01393834,0.00412877,-0.01800267,-0.14601298,0.02048827,-0.06229167, 0.32163238,-0.00373926,-0.02382663,-0.01311185,0.00138775,-0.00154629, 0.00303196,-0.01027773,0.01524616,-0.00325911,0.03841844,-0.09939652,0 .00680300,-0.03581175,0.64125571,0.00788673,-0.01357883,0.00267225,-0. 00016323,0.00143645,-0.00001282,-0.02142308,0.00696478,-0.00078293,-0. 07587033,0.01863205,-0.11135060,0.24954387,0.12046799,0.39956822,-0.14 610344,-0.02060783,-0.06223125,-0.01392803,-0.00413892,-0.01798360,-0. 00175753,-0.00129929,-0.00089894,-0.00143132,0.02333905,-0.00391176,-0 .07994474,-0.02312091,-0.02386307,0.32174083,-0.03858268,-0.09937740,- 0.00673534,0.01025630,0.01522357,0.00323688,-0.00138790,-0.00155637,-0 .00302554,0.00372895,-0.02378585,0.01320420,0.02264816,-0.31878966,-0. 02728528,0.03714350,0.64034572,-0.07577159,-0.01854208,-0.11126527,-0. 02146757,-0.00698142,-0.00077045,-0.00016104,-0.00143118,0.00000150,0. 00789779,0.01365114,0.00258651,-0.02389245,0.02804526,-0.09612849,0.24 922008,-0.12166322,0.40034997,-0.01219134,-0.01498987,-0.01061689,-0.1 8517223,-0.10367895,-0.10654552,0.00664602,0.00254357,-0.00129442,0.00 530666,0.00156555,-0.00590266,0.00043901,0.00046670,0.00124805,-0.0010 0954,0.00342331,-0.00260642,0.18749169,0.01268550,0.01021727,0.0090715 8,-0.10410599,-0.13620661,-0.07528172,-0.02377113,-0.01262445,-0.01734 052,0.00392921,-0.00209126,0.00356210,-0.00038550,-0.00018941,-0.00027 041,0.00179483,-0.00221059,0.00178082,0.11189488,0.14194757,-0.0119144 4,-0.01219274,-0.00388179,-0.10545987,-0.07404401,-0.11740831,-0.00039 273,0.00095771,0.00822300,-0.00750719,0.00083309,0.00839300,0.00093629 ,0.00013150,-0.00089623,-0.00193452,0.00261286,-0.00065653,0.11799192, 0.08121775,0.11162452,0.00529751,-0.00159690,-0.00590352,0.00668121,-0 .00257971,-0.00125739,-0.18482845,0.10341488,-0.10675554,-0.01218735,0 .01499268,-0.01068038,-0.00101824,-0.00343371,-0.00259827,0.00043890,- 0.00046372,0.00124999,-0.00173524,0.00034290,0.00381240,0.18712128,-0. 00396563,-0.00209634,-0.00351825,0.02373775,-0.01260624,0.01740990,0.1 0384535,-0.13606658,0.07551828,-0.01268678,0.01022350,-0.00909957,-0.0 0180304,-0.00221615,-0.00177147,0.00038746,-0.00018886,0.00026602,-0.0 0032608,0.00096964,-0.00012511,-0.11158806,0.14179142,-0.00749571,-0.0 0078668,0.00840721,-0.00047119,-0.00088974,0.00816986,-0.10567327,0.07 427889,-0.11789253,-0.01185327,0.01216677,-0.00389173,-0.00193305,-0.0 0260467,-0.00064241,0.00093481,-0.00013535,-0.00089668,0.00381367,0.00 010189,-0.00425551,0.11821863,-0.08151049,0.11215117,0.00332474,-0.000 16473,-0.00165900,0.00036137,0.00056293,0.00069234,-0.00260733,0.00398 925,-0.00228282,-0.01147163,-0.01279233,-0.01998654,-0.08902315,-0.054 83944,-0.10940243,0.00346767,-0.00318148,-0.00123226,0.00000112,-0.000 13352,0.00008340,-0.00089657,-0.00068333,-0.00079041,0.10493497,0.0058 8595,-0.00296301,0.00066477,-0.00021053,-0.00001229,0.00022814,0.00241 843,-0.00147830,0.00056650,0.00607015,0.00949094,0.01314553,-0.0598906 0,-0.12552736,-0.11119720,-0.01606667,-0.01241871,-0.02324941,-0.00018 632,0.00009454,-0.00000320,0.00066148,0.00059339,0.00025334,0.06558106 ,0.13118441,-0.00397947,0.00200429,0.00232110,0.00051343,-0.00030008,- 0.00031630,-0.00186530,0.00197420,0.00044699,-0.00398184,-0.01230014,- 0.00880549,-0.11489135,-0.11574087,-0.21036658,0.00115496,0.00577193,0 .00793781,0.00014900,-0.00012772,-0.00020717,-0.00068049,-0.00044601,0 .00001387,0.11351669,0.11766992,0.21728080,-0.01146048,0.01276246,-0.0 2004965,-0.00261801,-0.00399477,-0.00227064,0.00036080,-0.00056126,0.0 0069378,0.00331533,0.00014889,-0.00166049,0.00349879,0.00315196,-0.001 20434,-0.08883075,0.05442270,-0.10939337,-0.00089654,0.00068323,-0.000 79305,0.00000166,0.00013394,0.00008294,-0.00119134,-0.00038794,0.00196 443,0.10471666,-0.00604791,0.00947668,-0.01317171,-0.00242255,-0.00147 584,-0.00055650,0.00021154,-0.00001152,-0.00023029,-0.00590914,-0.0029 6215,-0.00064487,0.01604381,-0.01239383,0.02331740,0.05945640,-0.12498 108,0.11110082,-0.00066121,0.00059397,-0.00025389,0.00018695,0.0000944 3,0.00000208,0.00039844,0.00130374,-0.00064913,-0.06516840,0.13063816, -0.00394135,0.01224715,-0.00880262,-0.00186065,-0.00196480,0.00045506, 0.00051322,0.00029817,-0.00031656,-0.00396378,-0.00198045,0.00232958,0 .00109397,-0.00570858,0.00788133,-0.11489059,0.11565403,-0.21110216,-0 .00067761,0.00044525,0.00001327,0.00014861,0.00012649,-0.00020757,0.00 196419,0.00063928,-0.00072984,0.11352972,-0.11757603,0.21804478,-0.006 93181,-0.00050746,-0.00578184,-0.00201914,-0.00351991,-0.00300200,0.01 805043,-0.03144001,-0.00677095,-0.09232175,0.04960286,-0.01426705,0.00 394249,0.04237136,0.00056665,-0.00152267,0.00124727,-0.00558131,-0.000 99081,-0.00142178,0.00200851,0.00229855,0.00140740,0.00308115,0.001656 10,-0.00091942,0.00225375,-0.00054021,0.00249573,0.00125377,0.07615697 ,0.00155407,-0.00023374,-0.00015837,-0.00749210,0.00747383,-0.00505727 ,-0.01624881,-0.06567888,-0.02050917,0.05000065,-0.67008564,-0.0462227 7,0.03483965,-0.05516606,0.00609986,0.00287916,0.00675888,0.00628676,- 0.00061229,-0.00238392,0.00055575,-0.00066404,0.00172583,-0.00053985,- 0.00161363,0.00075699,0.00228114,0.00029218,-0.00199138,-0.00035173,-0 .06279722,0.78177851,-0.00453241,0.00020715,-0.00218445,-0.00389591,-0 .00160332,-0.00118646,-0.00402759,-0.03228519,0.01446835,-0.01577834,- 0.04437569,-0.08053818,-0.00295502,0.02103779,0.01489349,-0.00155760,- 0.00034957,0.00116322,0.00130964,-0.00147751,-0.00141196,0.00313843,0. 00161876,0.00041803,0.00354637,-0.00113029,0.00172032,0.00024106,0.000 42637,-0.00039804,0.02547137,0.05660045,0.05026771,-0.09248790,-0.0506 0103,-0.01402708,0.01812898,0.03128024,-0.00683834,-0.00200111,0.00352 569,-0.00300532,-0.00693343,0.00049997,-0.00578310,-0.00152999,-0.0012 5195,-0.00558727,0.00381496,-0.04246586,0.00069431,0.00229730,-0.00139 838,0.00308659,-0.00098745,0.00142598,0.00200298,-0.00054477,-0.002494 04,0.00126237,0.00166039,0.00092513,0.00224683,0.00273380,-0.00012075, 0.00156480,0.07636662,-0.05100430,-0.66962900,0.04815288,0.01609749,-0 .06558594,0.02077900,0.00749499,0.00747733,0.00503418,-0.00155704,-0.0 0023233,0.00016201,-0.00287149,0.00674565,-0.00629527,-0.03494527,-0.0 5512382,-0.00587343,0.00067322,0.00172352,0.00053057,0.00061418,-0.002 38427,-0.00055595,-0.00029365,-0.00198703,0.00035462,0.00162339,0.0007 4907,-0.00228168,0.00012182,0.00044344,-0.00008810,0.06404209,0.781203 10,-0.01553999,0.04630869,-0.08083729,-0.00402646,0.03255069,0.0142970 3,-0.00391765,0.00158163,-0.00120791,-0.00452774,-0.00020592,-0.002184 29,-0.00154771,0.00033413,0.00118243,-0.00287657,-0.02080608,0.0149802 5,0.00313357,-0.00162817,0.00042151,0.00131015,0.00147846,-0.00141501, 0.00024132,-0.00042167,-0.00039780,0.00354296,0.00112763,0.00172416,0. 00156457,0.00008701,0.00093185,0.02517074,-0.05900853,0.05064133,0.001 93747,0.00049612,0.00185470,-0.00108615,0.00055684,-0.00042209,-0.0010 8702,-0.00055613,-0.00042087,0.00193665,-0.00049217,0.00185422,-0.0089 1861,-0.00457956,0.01445586,-0.00891733,0.00463957,0.01444881,-0.00018 022,-0.00002535,0.00001055,-0.00018020,0.00002571,0.00001052,-0.000450 95,-0.00028343,-0.00007879,-0.00045025,0.00028396,-0.00008007,-0.00085 995,0.00044464,-0.00025645,-0.00086081,-0.00044487,-0.00025531,0.63482 802,0.00002816,0.00082736,0.00133136,-0.00005477,0.00015121,0.00036033 ,0.00005852,0.00015081,-0.00036148,-0.00003328,0.00083028,-0.00133727, 0.00369830,-0.00074993,-0.00395179,-0.00364399,-0.00076937,0.00386733, 0.00000530,0.00001602,-0.00003534,-0.00000485,0.00001622,0.00003554,-0 .00025797,-0.00001788,0.00028605,0.00025863,-0.00002082,-0.00028564,0. 00004744,-0.00056991,0.00020524,-0.00004719,-0.00056795,-0.00020267,-0 .00010499,0.40427181,-0.00096319,-0.00190133,0.00003349,0.00057845,-0. 00003922,-0.00044965,0.00057833,0.00003629,-0.00044854,-0.00096001,0.0 0190032,0.00003151,0.01242624,0.00929426,-0.01924376,0.01242363,-0.009 37463,-0.01922777,0.00003114,-0.00003720,0.00008313,0.00003121,0.00003 737,0.00008292,-0.00002048,0.00034793,0.00007053,-0.00002184,-0.000347 61,0.00007257,-0.00007814,-0.00050442,0.00007793,-0.00007716,0.0005067 3,0.00007691,0.05502739,0.00017671,0.54026883,0.00018639,0.00046326,-0 .00016570,0.00024428,-0.00006543,0.00028987,0.00024445,0.00006593,0.00 028953,0.00018397,-0.00046314,-0.00016477,-0.00007767,-0.00033233,0.00 043461,-0.00007819,0.00033100,0.00043748,-0.00002945,-0.00002282,-0.00 000093,-0.00002934,0.00002290,-0.00000099,-0.00013190,0.00000879,0.000 16532,-0.00013300,-0.00000769,0.00016603,-0.00002245,0.00028014,0.0000 0304,-0.00002329,-0.00028082,0.00000369,-0.13636691,0.00028166,0.11854 546,0.15056908,0.00097172,0.00056879,0.00031836,-0.00003165,-0.0000288 6,0.00007626,0.00003174,-0.00002889,-0.00007621,-0.00097366,0.00057138 ,-0.00032020,0.00063761,-0.00168992,-0.00235443,-0.00063724,-0.0016881 5,0.00235361,-0.00004121,0.00002522,-0.00000581,0.00004135,0.00002515, 0.00000582,0.00064801,0.00020350,-0.00041150,-0.00064713,0.00020582,0. 00041030,0.00022059,-0.00042901,0.00014245,-0.00022056,-0.00042773,-0. 00014086,0.00028892,-0.03303324,-0.00037793,-0.00030892,0.04299128,-0. 00077456,-0.00036822,-0.00006898,0.00017179,-0.00011686,0.00013512,0.0 0017188,0.00011712,0.00013499,-0.00077076,0.00036739,-0.00006916,0.000 90176,0.00196118,-0.00176612,0.00090073,-0.00196288,-0.00176761,0.0000 1659,-0.00000465,0.00002580,0.00001646,0.00000462,0.00002577,0.0001127 0,0.00003188,-0.00009035,0.00011476,-0.00003303,-0.00009159,0.00020678 ,-0.00026529,0.00006249,0.00020794,0.00026656,0.00006208,0.12280681,-0 .00038130,-0.20239668,-0.13291570,0.00040827,0.22336326,0.00052164,-0. 00056224,0.00075572,-0.00162461,-0.00069094,0.00110585,-0.00162327,0.0 0069703,0.00110371,0.00052326,0.00056435,0.00075242,-0.00039589,-0.000 31025,0.00083703,-0.00039429,0.00031309,0.00083660,0.00000146,0.000012 20,-0.00005040,0.00000157,-0.00001239,-0.00005039,-0.00006582,-0.00000 040,0.00005873,-0.00006605,0.00000067,0.00005877,-0.00022693,-0.000257 58,-0.00005649,-0.00022638,0.00025707,-0.00005747,-0.29705813,0.000063 70,-0.08901436,-0.01777745,0.00000648,-0.00550385,0.32373617,-0.000436 90,0.00031596,0.00088970,-0.00010017,-0.00010978,-0.00005674,0.0001045 0,-0.00011236,0.00005598,0.00043597,0.00030910,-0.00089589,-0.00065697 ,-0.00031264,-0.00037504,0.00065508,-0.00031000,0.00037455,-0.00007903 ,-0.00001899,0.00002131,0.00007877,-0.00001903,-0.00002096,0.00013985, -0.00001755,-0.00003030,-0.00013936,-0.00001731,0.00003041,-0.00008148 ,-0.00041671,0.00008601,0.00008206,-0.00041760,-0.00008425,0.00007176, -0.05194980,0.00003946,0.00005524,0.00032310,0.00001934,-0.00008475,0. 05053456,-0.00017982,0.00074448,-0.00122147,0.00054837,0.00047455,0.00 023055,0.00054728,-0.00047433,0.00023190,-0.00018250,-0.00074907,-0.00 121622,-0.00063127,-0.00094373,0.00001931,-0.00063202,0.00094583,0.000 01514,-0.00006975,-0.00004164,0.00006165,-0.00006994,0.00004202,0.0000 6159,0.00011937,0.00002395,0.00005970,0.00011978,-0.00002390,0.0000596 8,0.00027740,0.00002976,0.00009460,0.00027707,-0.00002861,0.00009496,- 0.08397540,0.00003527,-0.07425801,0.02435051,-0.00000618,0.00927711,0. 09075156,-0.00002236,0.08430684,0.00465855,0.00320836,0.00918078,0.001 52081,-0.00030579,-0.00014975,0.00205252,0.00249031,-0.00039237,-0.021 34839,0.01261507,0.00307882,0.05278185,0.04462705,-0.04167531,0.009533 51,-0.05249291,-0.02006921,-0.00043298,0.00010999,0.00019187,0.0001183 2,0.00029568,0.00031748,-0.00742671,-0.00066752,0.00575828,-0.00268337 ,0.00074121,0.00252004,0.00084821,-0.00616892,-0.00041123,-0.00172749, -0.00413493,-0.00182604,-0.06963005,-0.02827647,-0.04323745,0.00245087 ,0.01205772,0.00732277,-0.00246412,-0.02481850,-0.01385925,0.29952970, 0.00029900,-0.00189047,0.00068725,0.00030804,-0.00067144,-0.00032050,0 .00063926,0.00051496,-0.00020177,0.00108381,0.00035946,-0.00052250,0.0 0564371,-0.01058776,-0.00662394,-0.00206372,-0.00580644,0.00321763,-0. 00007173,-0.00002903,0.00007087,-0.00006089,0.00001764,0.00001465,0.00 241285,0.00101619,-0.00139327,-0.00098841,-0.00068372,0.00003550,0.001 19232,-0.00159925,0.00021826,-0.00039109,0.00024181,-0.00043930,-0.021 00557,-0.15282261,-0.04756759,0.00083202,-0.00198543,-0.00034656,0.000 40271,0.00470592,0.00239313,-0.10419706,0.71771731,-0.00089583,0.00020 658,-0.00136736,0.00011372,-0.00047018,-0.00082066,-0.00005364,-0.0005 7129,-0.00065035,0.00968568,-0.00764914,0.00414419,-0.02831920,-0.0131 3116,0.00386286,-0.00263746,0.01705303,-0.00039887,-0.00005474,-0.0001 0269,-0.00001290,-0.00020152,-0.00005894,-0.00016919,0.00944613,0.0018 9572,-0.00710375,0.00198148,-0.00033303,-0.00095544,-0.00210963,0.0064 1381,-0.00000016,0.00020420,-0.00007901,0.00021988,-0.03116167,-0.0581 2923,-0.09930166,-0.00357600,-0.02347345,-0.01465892,0.00035666,-0.005 95122,-0.00760993,0.22903609,-0.06157843,0.35397706,0.00027698,-0.0002 5142,-0.00008458,0.00001625,-0.00010341,0.00002323,-0.00000153,0.00007 968,-0.00000271,0.00036918,-0.00483064,0.00168440,-0.00318543,-0.00464 755,0.00173377,-0.00053144,0.00074972,0.00077123,-0.00000302,0.0000182 6,-0.00000176,-0.00008183,-0.00001035,-0.00000263,0.00065231,0.0001416 5,-0.00025910,-0.00012380,-0.00015988,0.00004486,0.00110956,0.00235933 ,-0.00100058,-0.00010018,-0.00010987,-0.00008364,0.00037285,-0.0053490 7,0.00493499,0.00032507,-0.00033655,-0.00038361,0.00010863,0.00077334, 0.00066401,-0.04675204,0.04413098,-0.02402223,0.04843491,0.00024787,-0 .00003743,0.00008251,0.00000684,0.00007441,0.00001461,-0.00007914,-0.0 0005512,-0.00001513,-0.00014159,-0.00068752,-0.00000342,-0.00014944,-0 .00015623,-0.00018312,0.00028604,-0.00040320,-0.00018266,0.00000095,0. 00001318,-0.00000873,-0.00001160,0.00001134,0.00001172,-0.00005334,0.0 0008225,0.00019827,-0.00005622,0.00002805,0.00003741,0.00030461,0.0006 6188,-0.00014357,-0.00007789,0.00005781,-0.00001055,0.00332306,-0.0089 1553,0.00856080,0.00023299,-0.00014333,-0.00032949,-0.00029710,0.00025 352,-0.00008273,0.05125324,-0.32848160,0.06303154,-0.05309296,0.341460 35,-0.00025188,-0.00012683,-0.00014363,0.00006519,-0.00001453,0.000040 30,0.00016632,0.00005552,0.00001576,-0.00088913,0.00314686,-0.00064296 ,0.00310691,0.00464751,-0.00197556,0.00109038,-0.00139732,-0.00093126, 0.00000093,-0.00001744,0.00002378,0.00001377,0.00000162,0.00002254,-0. 00054506,0.00002751,0.00003905,-0.00004013,0.00015379,0.00009518,-0.00 108309,-0.00168968,0.00024131,0.00006208,0.00026080,0.00009608,0.00560 541,-0.01770971,0.00927730,0.00048311,0.00094548,0.00036795,-0.0002565 8,0.00028910,0.00004781,-0.02910784,0.06588770,-0.06341249,0.02400861, -0.06931424,0.05754407,0.00131663,0.00146379,0.00061316,-0.00166211,0. 00119785,-0.00051434,-0.00092347,-0.00154519,-0.00001341,0.00018225,-0 .00112914,-0.00201208,-0.02940386,-0.02308939,0.01696459,-0.01537492,0 .01574660,0.00735177,0.00019938,0.00010518,-0.00033043,0.00018368,0.00 003111,-0.00006147,0.00090910,0.00074109,-0.00220844,0.00144095,-0.000 06611,-0.00171435,0.00040547,-0.00005088,0.00085723,-0.00020165,0.0007 4764,0.00016577,-0.02141892,-0.00708945,-0.01236594,-0.00070897,-0.000 51053,0.00083025,-0.00062878,-0.00103588,-0.00182530,-0.19285849,0.059 78461,-0.14398659,0.00116457,-0.00215835,0.00316482,0.47583532,0.00045 612,0.00001003,0.00511423,0.00187159,-0.00132029,-0.00020499,0.0017686 5,0.00198455,0.00051291,-0.00287573,0.00219852,0.00003699,0.02923253,0 .02505245,-0.01817691,0.01485496,-0.02956007,-0.01823040,-0.00023576,- 0.00000744,0.00007918,-0.00023910,0.00013274,0.00032294,-0.00225237,0. 00021196,0.00329087,-0.00147364,0.00007699,0.00237560,0.00025020,0.000 36151,-0.00073460,-0.00095134,-0.00179914,-0.00124692,-0.01210363,0.00 329834,-0.00951418,0.00299031,-0.00163100,-0.00116966,0.00066936,-0.00 468865,-0.00341665,0.01424817,-0.12412132,0.04571324,0.02547991,-0.000 97476,0.01311480,0.07776697,0.66340680,-0.00206316,-0.00249811,-0.0040 2359,-0.00072940,0.00061082,0.00062657,-0.00077753,-0.00058567,0.00033 959,0.00023098,-0.00135773,-0.00151283,-0.00563507,-0.01203158,0.00633 423,-0.00093070,0.01453330,0.00812334,0.00023533,-0.00001200,0.0000166 0,0.00003251,-0.00011807,-0.00000337,0.00435121,0.00040472,-0.00076397 ,0.00013654,-0.00005940,-0.00028520,0.00116121,-0.00094469,0.00011020, 0.00082626,0.00245464,0.00091833,-0.03076513,-0.00743026,-0.02426068,- 0.00323706,-0.00068693,0.00041599,-0.00061416,-0.00385863,-0.00060179, -0.11375357,0.04322011,-0.16080033,-0.00346583,-0.00102266,0.00117990, 0.28608816,0.08785021,0.39431342,-0.00048519,-0.00014785,-0.00034496,0 .00007173,-0.00007843,0.00003672,0.00004052,-0.00008397,0.00006362,0.0 0034321,-0.00014699,0.00006121,-0.00013775,-0.00020154,-0.00017176,0.0 0085949,0.00069819,0.00032198,0.00001613,-0.00000225,0.00001376,0.0000 2238,-0.00000633,-0.00000378,-0.00008751,0.00007194,0.00030195,-0.0000 4699,-0.00003746,-0.00000209,0.00001026,0.00013063,0.00005371,0.000245 62,0.00024718,0.00003771,-0.00052256,0.00206488,-0.00356294,-0.0004337 2,-0.00065602,-0.00061996,0.00030074,-0.00035376,-0.00056400,-0.005259 06,-0.01560961,-0.01083417,-0.00094259,0.00041928,0.00169712,-0.148417 31,-0.09453487,-0.10443011,0.14786432,0.00006908,-0.00015256,0.0000040 5,0.00001701,-0.00002973,-0.00000943,0.00002982,-0.00001303,-0.0000514 7,0.00004733,-0.00000422,0.00026852,-0.00005074,0.00036625,-0.00036843 ,0.00051356,-0.00026527,-0.00016214,-0.00000541,-0.00000558,0.00000769 ,-0.00000341,0.00000523,-0.00000127,-0.00008283,0.00010694,0.00003110, -0.00008979,-0.00003319,0.00001194,-0.00008199,0.00003951,-0.00003045, -0.00008402,0.00006379,0.00003250,0.00287546,-0.00101092,0.00138744,-0 .00003151,-0.00008684,-0.00007009,0.00011617,0.00084092,0.00039153,0.0 0635454,0.01140015,0.00831526,-0.00081859,0.00019624,-0.00042374,-0.09 503057,-0.15732323,-0.09634602,0.10561957,0.15808283,0.00049933,0.0001 9759,0.00014163,-0.00005690,0.00016833,0.00005214,0.00001759,-0.000011 66,0.00002592,0.00001364,-0.00013347,-0.00002248,-0.00000660,0.0002744 1,-0.00002880,-0.00066625,-0.00054924,-0.00005811,-0.00000593,-0.00000 030,-0.00000723,0.00000010,0.00001207,0.00000079,-0.00022609,-0.000108 67,0.00000256,0.00000173,0.00002230,0.00002661,-0.00001265,0.00022602, 0.00000872,-0.00024242,-0.00029220,0.00002468,-0.00619624,0.00026460,0 .00211011,0.00058553,0.00079229,0.00049636,-0.00026029,-0.00135052,-0. 00072587,-0.00573140,-0.01098740,-0.00519502,0.00203584,0.00025260,-0. 00110714,-0.10815659,-0.09812223,-0.13874263,0.11759973,0.10480308,0.1 3722009,-0.02137309,-0.01256893,0.00312223,0.00204761,-0.00249438,-0.0 0038412,0.00152119,0.00030175,-0.00015004,0.00465336,-0.00318991,0.009 19027,0.00962235,0.05240572,-0.02024357,0.05270195,-0.04487265,-0.0415 2533,0.00011794,-0.00029483,0.00031839,-0.00043308,-0.00010866,0.00019 220,-0.00268313,-0.00072975,0.00252239,-0.00743013,0.00070010,0.005759 14,-0.00172027,0.00413305,-0.00183861,0.00085631,0.00616311,-0.0004317 0,-0.06954517,0.02799252,-0.04324823,0.00242860,-0.01204141,0.00736265 ,-0.00242257,0.02478528,-0.01394406,-0.04834636,0.00091012,0.00638173, -0.00030643,-0.00105150,-0.00293822,0.02234896,-0.07325868,0.01294510, 0.00322092,0.00023720,-0.00336699,0.29987660,-0.00101537,0.00040984,0. 00053025,-0.00064198,0.00052270,0.00019850,-0.00031129,-0.00066885,0.0 0032017,-0.00031279,-0.00188757,-0.00070090,0.00203016,-0.00596443,-0. 00316676,-0.00584310,-0.01044089,0.00674112,0.00006004,0.00001818,-0.0 0001580,0.00007221,-0.00002885,-0.00007113,0.00099817,-0.00068317,-0.0 0004062,-0.00236844,0.00101742,0.00135761,0.00039499,0.00023594,0.0004 4229,-0.00120344,-0.00162995,-0.00021251,0.02076117,-0.15255780,0.0478 1301,-0.00085095,-0.00188559,0.00029198,-0.00038932,0.00467561,-0.0024 0949,-0.00091543,-0.06314835,0.00477452,-0.00423367,-0.00254073,-0.001 37521,-0.02385438,-0.03533081,-0.01854228,0.00119053,-0.00624258,0.001 23686,0.10565153,0.71775336,0.00970247,0.00764541,0.00411754,-0.000050 79,0.00056779,-0.00065293,0.00011536,0.00046939,-0.00082318,-0.0008952 5,-0.00020308,-0.00136485,-0.00267199,-0.01703326,-0.00033302,-0.02828 218,0.01322793,0.00379954,-0.00020161,0.00005867,-0.00016934,-0.000054 79,0.00010282,-0.00001303,0.00197878,0.00032884,-0.00095644,0.00945228 ,-0.00193795,-0.00710339,0.00020307,0.00007826,0.00021825,-0.00211626, -0.00640516,0.00002134,-0.03112967,0.05835417,-0.09964561,-0.00353334, 0.02343756,-0.01473616,0.00036799,0.00591057,-0.00762143,0.00637791,-0 .00457783,0.00035938,-0.00013702,-0.00223601,-0.00507481,-0.00598388,- 0.02137507,0.00257490,-0.00318628,-0.00035121,0.00253253,0.22879308,0. 06000145,0.35357554,0.00037687,0.00483478,0.00166892,-0.00000156,-0.00 007983,-0.00000239,0.00001638,0.00010359,0.00002290,0.00027696,0.00025 070,-0.00008559,-0.00053339,-0.00074743,0.00077429,-0.00317805,0.00465 965,0.00171991,-0.00008179,0.00001050,-0.00000268,-0.00000304,-0.00001 825,-0.00000169,-0.00012342,0.00016026,0.00004425,0.00065225,-0.000143 45,-0.00025906,-0.00009987,0.00010979,-0.00008397,0.00110515,-0.002363 25,-0.00099274,0.00037595,0.00534917,0.00490327,0.00032523,0.00033443, -0.00038411,0.00010783,-0.00077092,0.00066661,-0.00029715,0.00422932,- 0.00014710,0.00179826,0.00067618,-0.00057840,-0.00272870,0.00043809,-0 .00619579,0.00012584,-0.00134567,0.00031536,-0.04691420,-0.04468750,-0 .02398397,0.04861771,0.00013679,-0.00070630,0.00000084,0.00007959,-0.0 0005524,0.00001539,-0.00000654,0.00007424,-0.00001476,-0.00024922,-0.0 0003727,-0.00008274,-0.00028216,-0.00039629,0.00017952,0.00016482,-0.0 0017928,0.00017411,0.00001181,0.00001126,-0.00001168,-0.00000092,0.000 01330,0.00000877,0.00005635,0.00002706,-0.00003726,0.00005059,0.000081 70,-0.00019796,0.00007835,0.00005666,0.00001083,-0.00030908,0.00067244 ,0.00014390,-0.00332023,-0.00888885,-0.00851006,-0.00023222,-0.0001454 7,0.00033180,0.00029650,0.00025363,0.00008093,0.00103806,-0.00253796,0 .00222791,-0.00068192,-0.00044383,-0.00052578,-0.00034874,-0.00000930, -0.00099295,-0.00007718,-0.00000405,0.00020247,-0.05182552,-0.32873358 ,-0.06212612,0.05366770,0.34172537,-0.00089458,-0.00314542,-0.00063260 ,0.00016600,-0.00005553,0.00001585,0.00006526,0.00001433,0.00004029,-0 .00025092,0.00012686,-0.00014376,0.00109388,0.00139417,-0.00093661,0.0 0309921,-0.00465994,-0.00196190,0.00001372,-0.00000161,0.00002258,0.00 000096,0.00001748,0.00002371,-0.00004060,-0.00015349,0.00009583,-0.000 54536,-0.00002676,0.00003984,0.00006142,-0.00026073,0.00009688,-0.0010 7949,0.00169008,0.00023534,0.00564637,0.01775935,0.00924738,0.00048226 ,-0.00094464,0.00036999,-0.00025804,-0.00028931,0.00004851,-0.00293965 ,0.00137200,-0.00508664,-0.00057523,0.00053428,0.00184385,-0.00374059, -0.00323240,0.00184582,-0.00003901,-0.00081719,0.00062322,-0.02905137, -0.06497332,-0.06299586,0.02395046,0.06834766,0.05709687,0.00018884,0. 00112577,-0.00201601,-0.00092390,0.00155012,-0.00001925,-0.00166740,-0 .00119902,-0.00051027,0.00131386,-0.00146439,0.00060986,-0.01542630,-0 .01574711,0.00743271,-0.02941781,0.02323729,0.01692243,0.00018405,-0.0 0003142,-0.00006190,0.00019958,-0.00010661,-0.00033025,0.00144362,0.00 005835,-0.00171851,0.00091156,-0.00074950,-0.00221177,-0.00020136,-0.0 0074968,0.00017012,0.00040511,0.00005367,0.00085835,-0.02138648,0.0070 9109,-0.01237202,-0.00071309,0.00051172,0.00083062,-0.00062817,0.00102 299,-0.00182275,0.02251345,0.02373644,-0.00602426,-0.00272854,0.000341 26,-0.00373650,-0.09414187,0.01979682,-0.03554646,0.00445416,-0.018655 85,0.00239146,-0.19297807,-0.06013365,-0.14386457,0.00112460,0.0021650 0,0.00313618,0.47556904,0.00287919,0.00219507,-0.00004630,-0.00176632, 0.00198514,-0.00051806,-0.00187345,-0.00131651,0.00021205,-0.00046475, 0.00000444,-0.00512805,-0.01488051,-0.02949621,0.01833860,-0.02915943, 0.02516072,0.01808930,0.00023914,0.00013172,-0.00032325,0.00023617,-0. 00000790,-0.00007858,0.00147189,0.00006691,-0.00237377,0.00226497,0.00 019764,-0.00329032,0.00095143,-0.00180337,0.00125537,-0.00024654,0.000 36789,0.00073252,0.01204525,0.00332035,0.00944499,-0.00300243,-0.00162 043,0.00117482,-0.00067826,-0.00466556,0.00343294,0.07320243,-0.035365 21,0.02151092,-0.00045347,0.00000473,0.00324446,-0.02032049,-0.3332094 0,-0.01983833,0.00188634,-0.00677440,0.00371117,-0.01449942,-0.1242827 7,-0.04558629,-0.02549503,-0.00097430,-0.01311245,-0.07651557,0.663091 64,0.00022394,0.00134528,-0.00151723,-0.00077080,0.00058158,0.00033944 ,-0.00072440,-0.00060325,0.00062774,-0.00205777,0.00248855,-0.00401490 ,-0.00090546,-0.01440939,0.00811020,-0.00552002,0.01198009,0.00623694, 0.00003190,0.00011759,-0.00000268,0.00023458,0.00001169,0.00001680,0.0 0013182,0.00005799,-0.00027759,0.00434364,-0.00041501,-0.00075196,0.00 081925,-0.00244733,0.00092208,0.00116358,0.00094200,0.00010478,-0.0307 9189,0.00739250,-0.02431555,-0.00322602,0.00069911,0.00040996,-0.00060 536,0.00387296,-0.00062569,0.01273726,0.01864439,0.00244510,-0.0061926 2,0.00100952,0.00183182,-0.03544657,0.02069300,-0.08981942,0.00210121, -0.01721986,0.00405903,-0.11377323,-0.04314243,-0.16050558,-0.00338116 ,0.00103548,0.00121902,0.28618206,-0.08921774,0.39488561,0.00034337,0. 00014658,0.00006025,0.00004060,0.00008411,0.00006344,0.00007182,0.0000 7838,0.00003648,-0.00048513,0.00014728,-0.00034545,0.00085742,-0.00069 908,0.00032451,-0.00013726,0.00020190,-0.00017181,0.00002240,0.0000062 9,-0.00000380,0.00001614,0.00000225,0.00001373,-0.00004676,0.00003748, -0.00000224,-0.00008748,-0.00007065,0.00030216,0.00024538,-0.00024738, 0.00003845,0.00001019,-0.00013037,0.00005419,-0.00053121,-0.00207734,- 0.00355835,-0.00043253,0.00065455,-0.00062195,0.00030115,0.00035288,-0 .00056588,0.00321842,-0.00121710,-0.00318166,0.00012828,0.00007682,-0. 00003782,0.00448274,-0.00189859,0.00213669,-0.00124264,0.00040062,0.00 146803,-0.00524328,0.01560248,-0.01089934,-0.00094185,-0.00041182,0.00 169911,-0.14809488,0.09417886,-0.10457393,0.14750509,-0.00004784,-0.00 000480,-0.00026868,-0.00002985,-0.00001292,0.00005149,-0.00001736,-0.0 0003036,0.00000964,-0.00006687,-0.00015333,-0.00000252,-0.00051757,-0. 00026090,0.00016222,0.00005152,0.00036611,0.00036745,0.00000338,0.0000 0518,0.00000127,0.00000535,-0.00000562,-0.00000772,0.00008982,-0.00003 351,-0.00001174,0.00008243,0.00010719,-0.00003196,0.00008290,0.0000649 2,-0.00003268,0.00008199,0.00003892,0.00003026,-0.00289652,-0.00100780 ,-0.00137115,0.00003402,-0.00009037,0.00007306,-0.00011610,0.00084364, -0.00039569,-0.00026430,-0.00624286,0.00038525,0.00134646,-0.00000447, 0.00081932,0.01864427,-0.00675849,0.01725149,-0.00039227,0.00084375,-0 .00060810,-0.00634473,0.01139289,-0.00835088,0.00082717,0.00019606,0.0 0041658,0.09466228,-0.15701021,0.09658328,-0.10521817,0.15775698,0.000 01403,0.00013339,-0.00002202,0.00001773,0.00001173,0.00002571,-0.00005 710,-0.00016797,0.00005267,0.00049927,-0.00019745,0.00014225,-0.000663 59,0.00055103,-0.00006039,-0.00000727,-0.00027572,-0.00002910,0.000000 08,-0.00001209,0.00000082,-0.00000595,0.00000030,-0.00000721,0.0000013 8,-0.00002211,0.00002673,-0.00022623,0.00010872,0.00000231,-0.00024223 ,0.00029249,0.00002386,-0.00001330,-0.00022612,0.00000935,-0.00618707, -0.00024378,0.00211530,0.00058406,-0.00079134,0.00049869,-0.00025763,0 .00134582,-0.00072894,-0.00336824,-0.00120239,0.00253522,0.00031060,-0 .00020095,0.00062118,0.00232422,-0.00367995,0.00401492,0.00147036,0.00 059816,-0.00143711,-0.00569168,0.01094271,-0.00520337,0.00203265,-0.00 026030,-0.00110761,-0.10829928,0.09836602,-0.13937790,0.11776518,-0.10 507020,0.13790464||-0.00000035,0.00000079,0.00000178,-0.00000002,0.,-0 .00000026,-0.00000012,0.00000022,-0.00000019,-0.00000183,0.00000053,-0 .00000059,0.00000325,-0.00000463,-0.00000082,0.00000158,0.00000370,-0. 00000233,0.00000025,0.00000003,-0.00000070,0.00000020,0.00000002,-0.00 000066,-0.00000043,-0.00000005,0.00000032,-0.00000168,0.00000041,0.000 00002,0.00000035,-0.00000097,-0.00000026,0.00000026,0.00000040,-0.0000 0048,0.00000294,-0.00000068,-0.00000234,0.00000018,-0.00000032,0.00000 066,0.00000013,0.00000031,0.00000054,-0.00000228,0.00000021,0.00000397 ,0.00000082,0.00000010,-0.00000112,-0.00000123,0.00000352,0.00000039,- 0.00000019,0.00000006,0.00000052,-0.00000039,-0.00000022,0.00000462,0. 00000187,0.00000034,-0.00000156,-0.00000306,-0.00000381,-0.00000204,-0 .00000024,0.00000004,0.00000052|||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 15 minutes 16.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 18 15:16:51 2016.