Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/317263/Gau-3967.inp" -scrdir="/scratch/webmo-13362/317263/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3968. 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: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C11H14O2Br SN2 TS ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 C 6 B7 7 A6 5 D5 0 C 3 B8 4 A7 5 D6 0 H 9 B9 3 A8 4 D7 0 H 8 B10 9 A9 3 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 20 D21 0 H 19 B24 18 A23 20 D22 0 H 18 B25 19 A24 20 D23 0 H 18 B26 19 A25 20 D24 0 Br 1 B27 2 A26 3 D25 0 Variables: B1 1.53359 B2 1.4637 B3 1.41582 B4 1.37905 B5 1.43633 B6 1.28998 B7 1.43523 B8 1.41389 B9 1.08693 B10 1.08601 B11 1.08718 B12 1.08837 B13 1.23455 B14 1.09246 B15 1.09697 B16 1.09697 B17 8.0759 B18 1.54 B19 1.54 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 0.84027 B25 1.07451 B26 1.07451 B27 10.23841 A1 118.60034 A2 123.5716 A3 121.69578 A4 121.92673 A5 119.4109 A6 124.78595 A7 116.92645 A8 117.43701 A9 119.72054 A10 117.00165 A11 118.55427 A12 123.05837 A13 108.25472 A14 111.48198 A15 111.48198 A16 38.52978 A17 120.2772 A18 116.30897 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 111.41385 A24 119.87234 A25 119.87234 A26 31.54291 D1 0. D2 180. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 -59.86061 D14 59.86061 D15 0. D16 -180. D17 93.59578 D18 -180. D19 -60. D20 60. D21 120. D22 -99.91967 D23 4.06351 D24 -176.87195 D25 0. 4 tetrahedral angles replaced. Add virtual bond connecting atoms C18 and O7 Dist= 3.80D+00. Add virtual bond connecting atoms H25 and O7 Dist= 3.94D+00. Add virtual bond connecting atoms Br28 and C18 Dist= 4.59D+00. Add virtual bond connecting atoms Br28 and H24 Dist= 4.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 estimate D2E/DX2 ! ! R2 R(1,15) 1.0925 estimate D2E/DX2 ! ! R3 R(1,16) 1.097 estimate D2E/DX2 ! ! R4 R(1,17) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.4637 estimate D2E/DX2 ! ! R6 R(2,14) 1.2345 estimate D2E/DX2 ! ! R7 R(3,4) 1.4158 estimate D2E/DX2 ! ! R8 R(3,9) 1.4139 estimate D2E/DX2 ! ! R9 R(4,5) 1.3791 estimate D2E/DX2 ! ! R10 R(4,13) 1.0884 estimate D2E/DX2 ! ! R11 R(5,6) 1.4363 estimate D2E/DX2 ! ! R12 R(5,12) 1.0872 estimate D2E/DX2 ! ! R13 R(6,7) 1.29 estimate D2E/DX2 ! ! R14 R(6,8) 1.4352 estimate D2E/DX2 ! ! R15 R(7,18) 2.0084 estimate D2E/DX2 ! ! R16 R(7,25) 2.0863 estimate D2E/DX2 ! ! R17 R(8,9) 1.3802 estimate D2E/DX2 ! ! R18 R(8,11) 1.086 estimate D2E/DX2 ! ! R19 R(9,10) 1.0869 estimate D2E/DX2 ! ! R20 R(18,19) 1.54 estimate D2E/DX2 ! ! R21 R(18,26) 1.0745 estimate D2E/DX2 ! ! R22 R(18,27) 1.0745 estimate D2E/DX2 ! ! R23 R(18,28) 2.4299 estimate D2E/DX2 ! ! R24 R(19,20) 1.54 estimate D2E/DX2 ! ! R25 R(19,24) 1.09 estimate D2E/DX2 ! ! R26 R(19,25) 0.8403 estimate D2E/DX2 ! ! R27 R(20,21) 1.09 estimate D2E/DX2 ! ! R28 R(20,22) 1.09 estimate D2E/DX2 ! ! R29 R(20,23) 1.09 estimate D2E/DX2 ! ! R30 R(24,28) 2.5521 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.2547 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.482 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.482 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.2081 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.2081 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.1685 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.6003 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.3413 estimate D2E/DX2 ! ! A9 A(3,2,14) 123.0584 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.5716 estimate D2E/DX2 ! ! A11 A(2,3,9) 119.5019 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.9264 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.6958 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.75 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.5543 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9267 estimate D2E/DX2 ! ! A17 A(4,5,12) 121.0716 estimate D2E/DX2 ! ! A18 A(6,5,12) 117.0017 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.4109 estimate D2E/DX2 ! ! A20 A(5,6,8) 115.8032 estimate D2E/DX2 ! ! A21 A(7,6,8) 124.7859 estimate D2E/DX2 ! ! A22 A(6,7,18) 121.6484 estimate D2E/DX2 ! ! A23 A(18,7,25) 58.6199 estimate D2E/DX2 ! ! A24 A(6,8,9) 121.4054 estimate D2E/DX2 ! ! A25 A(6,8,11) 118.874 estimate D2E/DX2 ! ! A26 A(9,8,11) 119.7205 estimate D2E/DX2 ! ! A27 A(3,9,8) 122.2425 estimate D2E/DX2 ! ! A28 A(3,9,10) 117.437 estimate D2E/DX2 ! ! A29 A(8,9,10) 120.3205 estimate D2E/DX2 ! ! A30 A(7,18,19) 85.4354 estimate D2E/DX2 ! ! A31 A(7,18,26) 91.8671 estimate D2E/DX2 ! ! A32 A(7,18,27) 91.8671 estimate D2E/DX2 ! ! A33 A(19,18,26) 119.8723 estimate D2E/DX2 ! ! A34 A(19,18,27) 119.8723 estimate D2E/DX2 ! ! A35 A(19,18,28) 90.5557 estimate D2E/DX2 ! ! A36 A(26,18,27) 120.2487 estimate D2E/DX2 ! ! A37 A(26,18,28) 90.1288 estimate D2E/DX2 ! ! A38 A(27,18,28) 90.1288 estimate D2E/DX2 ! ! A39 A(18,19,20) 116.309 estimate D2E/DX2 ! ! A40 A(18,19,24) 109.4712 estimate D2E/DX2 ! ! A41 A(18,19,25) 111.4138 estimate D2E/DX2 ! ! A42 A(20,19,24) 105.9524 estimate D2E/DX2 ! ! A43 A(20,19,25) 88.9655 estimate D2E/DX2 ! ! A44 A(24,19,25) 123.4676 estimate D2E/DX2 ! ! A45 A(19,20,21) 109.4712 estimate D2E/DX2 ! ! A46 A(19,20,22) 109.4712 estimate D2E/DX2 ! ! A47 A(19,20,23) 109.4712 estimate D2E/DX2 ! ! A48 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A49 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A50 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! A51 A(19,24,28) 96.6828 estimate D2E/DX2 ! ! A52 A(7,25,19) 104.1009 estimate D2E/DX2 ! ! A53 A(18,28,24) 51.3937 estimate D2E/DX2 ! ! A54 L(6,7,25,18,-1) 180.2682 estimate D2E/DX2 ! ! A55 L(7,18,28,19,-1) 175.9911 estimate D2E/DX2 ! ! A56 L(6,7,25,18,-2) 177.2271 estimate D2E/DX2 ! ! A57 L(7,18,28,19,-2) 180.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -59.8606 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.1394 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.8606 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.1394 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(9,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,9,8) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,9,10) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,9,8) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,9,10) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,8) 0.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(12,5,6,8) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,7,18) 180.0 estimate D2E/DX2 ! ! D28 D(8,6,7,18) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,8,11) -180.0 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(7,6,8,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,25,19) 174.368 estimate D2E/DX2 ! ! D34 D(8,6,25,19) -7.4729 estimate D2E/DX2 ! ! D35 D(6,7,18,19) 180.0 estimate D2E/DX2 ! ! D36 D(6,7,18,26) -60.1774 estimate D2E/DX2 ! ! D37 D(6,7,18,27) 60.1774 estimate D2E/DX2 ! ! D38 D(25,7,18,19) 2.7729 estimate D2E/DX2 ! ! D39 D(25,7,18,26) 122.5955 estimate D2E/DX2 ! ! D40 D(25,7,18,27) -117.0498 estimate D2E/DX2 ! ! D41 D(18,7,25,19) -5.2284 estimate D2E/DX2 ! ! D42 D(6,7,28,24) 163.0022 estimate D2E/DX2 ! ! D43 D(25,7,28,24) -14.1565 estimate D2E/DX2 ! ! D44 D(6,8,9,3) 0.0 estimate D2E/DX2 ! ! D45 D(6,8,9,10) 180.0 estimate D2E/DX2 ! ! D46 D(11,8,9,3) 180.0 estimate D2E/DX2 ! ! D47 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D48 D(7,18,19,20) 93.5958 estimate D2E/DX2 ! ! D49 D(7,18,19,24) -146.4042 estimate D2E/DX2 ! ! D50 D(7,18,19,25) -6.3239 estimate D2E/DX2 ! ! D51 D(26,18,19,20) 4.0635 estimate D2E/DX2 ! ! D52 D(26,18,19,24) 124.0635 estimate D2E/DX2 ! ! D53 D(26,18,19,25) -95.8562 estimate D2E/DX2 ! ! D54 D(27,18,19,20) -176.872 estimate D2E/DX2 ! ! D55 D(27,18,19,24) -56.872 estimate D2E/DX2 ! ! D56 D(27,18,19,25) 83.2084 estimate D2E/DX2 ! ! D57 D(28,18,19,20) -86.4042 estimate D2E/DX2 ! ! D58 D(28,18,19,24) 33.5958 estimate D2E/DX2 ! ! D59 D(28,18,19,25) 173.6761 estimate D2E/DX2 ! ! D60 D(19,18,28,24) -16.5664 estimate D2E/DX2 ! ! D61 D(26,18,28,24) -136.4418 estimate D2E/DX2 ! ! D62 D(27,18,28,24) 103.309 estimate D2E/DX2 ! ! D63 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D64 D(18,19,20,22) -60.0 estimate D2E/DX2 ! ! D65 D(18,19,20,23) 60.0 estimate D2E/DX2 ! ! D66 D(24,19,20,21) 58.1246 estimate D2E/DX2 ! ! D67 D(24,19,20,22) 178.1246 estimate D2E/DX2 ! ! D68 D(24,19,20,23) -61.8754 estimate D2E/DX2 ! ! D69 D(25,19,20,21) -66.52 estimate D2E/DX2 ! ! D70 D(25,19,20,22) 53.48 estimate D2E/DX2 ! ! D71 D(25,19,20,23) 173.48 estimate D2E/DX2 ! ! D72 D(18,19,24,28) -32.0339 estimate D2E/DX2 ! ! D73 D(20,19,24,28) 94.1221 estimate D2E/DX2 ! ! D74 D(25,19,24,28) -166.2961 estimate D2E/DX2 ! ! D75 D(18,19,25,7) 6.2566 estimate D2E/DX2 ! ! D76 D(20,19,25,7) -111.7175 estimate D2E/DX2 ! ! D77 D(24,19,25,7) 139.7659 estimate D2E/DX2 ! ! D78 D(19,24,28,18) 23.9272 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 168 maximum allowed number of steps= 168. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533589 3 6 0 1.285095 0.000000 2.234256 4 6 0 2.537175 0.000000 1.573325 5 6 0 3.725700 0.000000 2.272754 6 6 0 3.762060 0.000000 3.708619 7 8 0 4.901463 0.000000 4.313439 8 6 0 2.486161 0.000000 4.365855 9 6 0 1.307343 0.000000 3.647970 10 1 0 0.350670 0.000000 4.163918 11 1 0 2.455453 0.000000 5.451427 12 1 0 4.681562 0.000000 1.754794 13 1 0 2.573676 0.000000 0.485564 14 8 0 -1.086568 0.000000 2.119657 15 1 0 -1.037476 0.000000 -0.342203 16 1 0 0.512532 0.882766 -0.401720 17 1 0 0.512532 -0.882766 -0.401720 18 6 0 5.030649 0.000000 6.317650 19 6 0 6.554702 0.000000 6.096603 20 6 0 7.242607 1.377765 6.084315 21 1 0 8.312480 1.248247 5.920918 22 1 0 6.823625 1.985926 5.282634 23 1 0 7.078612 1.874292 7.040697 24 1 0 7.037141 -0.568636 6.891590 25 1 0 6.746708 -0.086165 5.283116 26 1 0 4.499921 0.931713 6.386940 27 1 0 4.499921 -0.931713 6.386940 28 35 0 5.356094 0.000000 8.725674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533589 0.000000 3 C 2.577473 1.463695 0.000000 4 C 2.985399 2.537486 1.415816 0.000000 5 C 4.364201 3.798316 2.440908 1.379054 0.000000 6 C 5.282703 4.345555 2.882551 2.461671 1.436326 7 O 6.529173 5.634883 4.171465 3.619128 2.355168 8 C 5.024110 3.768650 2.446686 2.792996 2.432597 9 C 3.875156 2.485911 1.413889 2.411771 2.782026 10 H 4.178658 2.653601 2.144003 3.389982 3.868764 11 H 5.978905 4.623711 3.423438 3.878963 3.423083 12 H 4.999633 4.686785 3.430141 2.152052 1.087177 13 H 2.619080 2.778879 2.172180 1.088373 2.126313 14 O 2.381927 1.234546 2.374430 3.664696 4.814702 15 H 1.092456 2.143585 3.468787 4.055537 5.433769 16 H 1.096970 2.188010 2.885220 2.962981 4.272766 17 H 1.096970 2.188010 2.885220 2.962981 4.272766 18 C 8.075898 6.942238 5.541054 5.359667 4.250186 19 C 8.951686 7.986564 6.533489 6.049840 4.756583 20 C 9.558896 8.663874 7.225866 6.662459 5.366086 21 H 10.281668 9.481777 8.033289 7.335791 5.992143 22 H 8.855054 8.034992 6.626599 6.006374 4.753990 23 H 10.158304 9.162312 7.757557 7.350495 6.122767 24 H 9.866039 8.863006 7.422947 6.989777 5.711624 25 H 8.569528 7.719097 6.255573 5.611608 4.265701 26 H 7.868315 6.683741 5.333665 5.281226 4.288827 27 H 7.868315 6.683741 5.333665 5.281226 4.288827 28 Br 10.238414 8.967375 7.662345 7.687808 6.655702 6 7 8 9 10 6 C 0.000000 7 O 1.289980 0.000000 8 C 1.435227 2.415871 0.000000 9 C 2.455465 3.655208 1.380206 0.000000 10 H 3.441639 4.553249 2.145018 1.086935 0.000000 11 H 2.178211 2.697774 1.086007 2.137899 2.467345 12 H 2.159379 2.568077 3.411367 3.869039 4.955856 13 H 3.435162 4.480092 3.881278 3.406525 4.297912 14 O 5.102352 6.377241 4.220166 2.840168 2.498931 15 H 6.280502 7.546258 5.880632 4.628138 4.715091 16 H 5.313529 6.501901 5.234907 4.220307 4.653012 17 H 5.313529 6.501901 5.234907 4.220307 4.653012 18 C 2.901097 2.008370 3.206856 4.581506 5.151773 19 C 3.674414 2.431640 4.421370 5.790559 6.498099 20 C 4.433552 3.242714 5.241672 6.562116 7.285943 21 H 5.211402 3.972045 6.158111 7.469695 8.248369 22 H 3.974243 2.928813 4.857775 6.086492 6.862548 23 H 5.061150 3.961172 5.635456 6.952058 7.553412 24 H 4.602262 3.395781 5.235848 6.608707 7.243787 25 H 3.375588 2.086295 4.359020 5.680477 6.493793 26 H 2.930176 2.308405 3.001350 4.308433 4.798563 27 H 2.930176 2.308405 3.001350 4.308433 4.798563 28 Br 5.264198 4.435595 5.219630 6.494263 6.772288 11 12 13 14 15 11 H 0.000000 12 H 4.315166 0.000000 13 H 4.967271 2.460514 0.000000 14 O 4.862778 5.779658 4.008447 0.000000 15 H 6.765110 6.091371 3.704810 2.462349 0.000000 16 H 6.230052 4.776048 2.411402 3.113477 1.784753 17 H 6.230052 4.776048 2.411402 3.113477 1.784753 18 C 2.716979 4.576190 6.328503 7.419130 9.009761 19 C 4.149710 4.728631 6.879849 8.614239 9.954868 20 C 5.021517 5.215548 7.419109 9.326946 10.571573 21 H 6.006938 5.665533 8.002191 10.215175 11.322830 22 H 4.801387 4.580173 6.709534 8.747541 9.868110 23 H 5.235681 6.099146 8.171731 9.715955 11.130637 24 H 4.836247 5.679681 7.828349 9.438716 10.855900 25 H 4.295419 4.089170 6.359098 8.448380 9.604435 26 H 2.433747 4.728410 6.277321 7.091309 8.764259 27 H 2.433747 4.728410 6.277321 7.091309 8.764259 28 Br 4.374289 7.003439 8.697198 9.227532 11.095230 16 17 18 19 20 16 H 0.000000 17 H 1.765531 0.000000 18 C 8.145096 8.145096 0.000000 19 C 8.917134 8.917134 1.540000 0.000000 20 C 9.359892 9.616265 2.616379 1.540000 0.000000 21 H 10.047313 10.264314 3.533543 2.163046 1.090000 22 H 8.564971 8.964996 2.868784 2.163046 1.090000 23 H 9.974272 10.300696 2.868784 2.163046 1.090000 24 H 9.892900 9.790892 2.163046 1.090000 2.117165 25 H 8.492416 8.474484 2.005628 0.840269 1.740956 26 H 7.873219 8.079450 1.074506 2.274756 2.795152 27 H 8.079450 7.873219 1.074506 2.274756 3.598277 28 Br 10.370568 10.370568 2.429916 2.889408 3.526180 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 2.422758 3.026569 2.447826 0.000000 25 H 2.153854 2.073518 2.653798 1.704206 0.000000 26 H 3.853956 2.780370 2.822322 2.990520 2.702325 27 H 4.416447 3.889950 3.866615 2.612276 2.642241 28 Br 4.262041 4.236989 3.052735 2.552084 3.713817 26 27 28 26 H 0.000000 27 H 1.863427 0.000000 28 Br 2.659097 2.659097 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.074258 0.228600 0.018485 2 6 0 -4.880801 -0.728845 0.122687 3 6 0 -3.529090 -0.178170 0.012964 4 6 0 -3.257708 1.197185 -0.185233 5 6 0 -1.967562 1.674379 -0.283217 6 6 0 -0.827338 0.805902 -0.190106 7 8 0 0.358357 1.304393 -0.288504 8 6 0 -1.116543 -0.585461 0.010756 9 6 0 -2.414960 -1.043668 0.106297 10 1 0 -2.613792 -2.101371 0.258477 11 1 0 -0.291009 -1.286813 0.088276 12 1 0 -1.770805 2.732713 -0.435434 13 1 0 -4.081310 1.904358 -0.263611 14 8 0 -5.106578 -1.930199 0.295533 15 1 0 -6.991618 -0.355474 0.122248 16 1 0 -6.043894 0.995232 0.802510 17 1 0 -6.086601 0.751742 -0.945628 18 6 0 1.999125 0.152463 -0.168141 19 6 0 2.783503 1.462313 -0.369746 20 6 0 3.238953 2.188927 0.909393 21 1 0 3.780046 3.095703 0.639067 22 1 0 2.366859 2.451147 1.508387 23 1 0 3.892318 1.534224 1.486089 24 1 0 3.691164 1.258515 -0.937828 25 1 0 2.268845 2.105936 -0.533843 26 1 0 1.742533 -0.170379 0.824077 27 1 0 1.697459 -0.427370 -1.020992 28 35 0 4.077305 -1.100670 -0.044367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143871 0.1498175 0.1352624 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1082.5380146341 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.51D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3149.71749864 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -482.69030 -61.65264 -56.17194 -56.17028 -56.17023 Alpha occ. eigenvalues -- -19.00627 -18.99109 -10.15217 -10.12359 -10.12069 Alpha occ. eigenvalues -- -10.08695 -10.07978 -10.07199 -10.06211 -10.05919 Alpha occ. eigenvalues -- -10.05746 -10.05440 -10.03235 -8.36315 -6.31215 Alpha occ. eigenvalues -- -6.30678 -6.30676 -2.42863 -2.42719 -2.42718 Alpha occ. eigenvalues -- -2.42290 -2.42290 -0.90346 -0.87150 -0.72127 Alpha occ. eigenvalues -- -0.67913 -0.64362 -0.62316 -0.59716 -0.57495 Alpha occ. eigenvalues -- -0.52692 -0.48696 -0.48542 -0.47300 -0.42865 Alpha occ. eigenvalues -- -0.37778 -0.36447 -0.34471 -0.33775 -0.33354 Alpha occ. eigenvalues -- -0.32789 -0.32180 -0.30222 -0.29913 -0.29285 Alpha occ. eigenvalues -- -0.27952 -0.26718 -0.25454 -0.24881 -0.24141 Alpha occ. eigenvalues -- -0.22795 -0.22326 -0.19575 -0.18878 -0.15950 Alpha occ. eigenvalues -- -0.13425 -0.12715 -0.09457 -0.09402 -0.09149 Alpha occ. eigenvalues -- -0.07644 Alpha virt. eigenvalues -- 0.07918 0.12199 0.12277 0.18180 0.19558 Alpha virt. eigenvalues -- 0.22189 0.23197 0.24720 0.24992 0.26615 Alpha virt. eigenvalues -- 0.26789 0.27344 0.28578 0.29334 0.29750 Alpha virt. eigenvalues -- 0.30340 0.30680 0.31704 0.32576 0.34054 Alpha virt. eigenvalues -- 0.35488 0.37798 0.39471 0.39969 0.42371 Alpha virt. eigenvalues -- 0.44900 0.46541 0.47748 0.50044 0.52148 Alpha virt. eigenvalues -- 0.57736 0.59646 0.60769 0.62695 0.62903 Alpha virt. eigenvalues -- 0.63317 0.63536 0.65269 0.65545 0.66092 Alpha virt. eigenvalues -- 0.66700 0.68017 0.68223 0.68485 0.69640 Alpha virt. eigenvalues -- 0.70164 0.70565 0.70978 0.71896 0.72584 Alpha virt. eigenvalues -- 0.72914 0.75086 0.75657 0.76629 0.77744 Alpha virt. eigenvalues -- 0.79024 0.79620 0.80444 0.82651 0.84525 Alpha virt. eigenvalues -- 0.85143 0.85420 0.87977 0.89999 0.92420 Alpha virt. eigenvalues -- 0.94156 0.95353 0.97096 0.97309 0.98419 Alpha virt. eigenvalues -- 0.98580 0.99245 1.01465 1.02469 1.03091 Alpha virt. eigenvalues -- 1.04557 1.05660 1.06626 1.08211 1.08712 Alpha virt. eigenvalues -- 1.09501 1.09729 1.11033 1.12127 1.14059 Alpha virt. eigenvalues -- 1.15978 1.16710 1.20041 1.21884 1.25841 Alpha virt. eigenvalues -- 1.26654 1.26881 1.29727 1.34382 1.36699 Alpha virt. eigenvalues -- 1.37239 1.38696 1.44430 1.44783 1.48375 Alpha virt. eigenvalues -- 1.50641 1.53300 1.53769 1.54704 1.57808 Alpha virt. eigenvalues -- 1.58326 1.59955 1.61371 1.63594 1.64639 Alpha virt. eigenvalues -- 1.71527 1.76474 1.78518 1.78669 1.83405 Alpha virt. eigenvalues -- 1.86544 1.88310 1.88554 1.90948 1.94014 Alpha virt. eigenvalues -- 1.94262 1.95626 1.97031 2.01893 2.03852 Alpha virt. eigenvalues -- 2.04151 2.05105 2.07248 2.08251 2.09957 Alpha virt. eigenvalues -- 2.10751 2.12079 2.15186 2.16185 2.17641 Alpha virt. eigenvalues -- 2.19262 2.21971 2.23388 2.26340 2.26792 Alpha virt. eigenvalues -- 2.27437 2.34393 2.34876 2.37496 2.38655 Alpha virt. eigenvalues -- 2.39087 2.40052 2.40762 2.44865 2.47674 Alpha virt. eigenvalues -- 2.50408 2.54620 2.56607 2.62173 2.69615 Alpha virt. eigenvalues -- 2.70798 2.71776 2.73683 2.75990 2.79036 Alpha virt. eigenvalues -- 2.79198 2.81183 2.88738 2.90070 2.93424 Alpha virt. eigenvalues -- 2.97765 3.07714 3.08488 3.16299 3.18431 Alpha virt. eigenvalues -- 3.32405 3.52683 4.08754 4.19331 4.23514 Alpha virt. eigenvalues -- 4.24747 4.27716 4.33045 4.38505 4.44813 Alpha virt. eigenvalues -- 4.45815 4.55214 4.63962 4.70969 4.92071 Alpha virt. eigenvalues -- 8.82996 73.24385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447938 0.284364 -0.127233 -0.013769 -0.000239 -0.000011 2 C 0.284364 4.589918 0.312283 -0.043319 0.004737 -0.000035 3 C -0.127233 0.312283 5.045824 0.480652 -0.023486 -0.030878 4 C -0.013769 -0.043319 0.480652 5.087683 0.495950 -0.013884 5 C -0.000239 0.004737 -0.023486 0.495950 5.126511 0.486627 6 C -0.000011 -0.000035 -0.030878 -0.013884 0.486627 4.413414 7 O 0.000000 0.000000 0.000141 0.004753 -0.063982 0.370580 8 C -0.000112 0.008052 -0.024742 -0.036266 -0.079449 0.403557 9 C 0.011957 -0.032058 0.460754 -0.079989 -0.034224 0.007601 10 H 0.000787 -0.010426 -0.045448 0.006551 0.000353 0.002725 11 H 0.000002 -0.000146 0.003373 0.000669 0.005769 -0.038029 12 H 0.000005 -0.000096 0.004349 -0.048794 0.332245 -0.034129 13 H 0.008265 -0.014905 -0.042137 0.338313 -0.045420 0.004097 14 O -0.102147 0.575815 -0.091738 0.004375 -0.000038 -0.000013 15 H 0.338175 -0.019113 0.005150 0.000254 0.000002 0.000000 16 H 0.342737 -0.015403 0.003013 0.000311 0.000091 0.000004 17 H 0.342731 -0.015404 0.003018 0.000310 0.000091 0.000004 18 C 0.000000 0.000000 -0.000005 -0.000042 0.001150 -0.006865 19 C 0.000000 0.000000 0.000000 0.000002 -0.000001 0.001531 20 C 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000031 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000131 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 24 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000024 25 H 0.000000 0.000000 0.000000 0.000004 -0.000274 0.000352 26 H 0.000000 0.000000 0.000000 0.000002 -0.000049 -0.000430 27 H 0.000000 0.000000 0.000000 0.000002 -0.000042 -0.000606 28 Br 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000079 7 8 9 10 11 12 1 C 0.000000 -0.000112 0.011957 0.000787 0.000002 0.000005 2 C 0.000000 0.008052 -0.032058 -0.010426 -0.000146 -0.000096 3 C 0.000141 -0.024742 0.460754 -0.045448 0.003373 0.004349 4 C 0.004753 -0.036266 -0.079989 0.006551 0.000669 -0.048794 5 C -0.063982 -0.079449 -0.034224 0.000353 0.005769 0.332245 6 C 0.370580 0.403557 0.007601 0.002725 -0.038029 -0.034129 7 O 8.362093 -0.064413 0.004741 -0.000050 -0.005701 0.001755 8 C -0.064413 5.287644 0.420788 -0.042187 0.350849 0.009193 9 C 0.004741 0.420788 5.101002 0.346406 -0.045519 -0.000070 10 H -0.000050 -0.042187 0.346406 0.600873 -0.005587 0.000020 11 H -0.005701 0.350849 -0.045519 -0.005587 0.612180 -0.000184 12 H 0.001755 0.009193 -0.000070 0.000020 -0.000184 0.651772 13 H -0.000077 -0.000279 0.007249 -0.000215 0.000017 -0.008020 14 O 0.000000 0.001183 -0.000428 0.016986 0.000000 0.000000 15 H 0.000000 0.000002 -0.000162 -0.000021 0.000000 0.000000 16 H 0.000000 -0.000006 -0.000383 -0.000023 0.000000 -0.000006 17 H 0.000000 -0.000006 -0.000382 -0.000023 0.000000 -0.000006 18 C 0.046381 -0.005800 0.000411 -0.000006 0.002775 -0.000110 19 C -0.038077 0.000033 -0.000007 0.000000 0.000006 -0.000064 20 C -0.001524 -0.000006 0.000000 0.000000 0.000001 -0.000001 21 H -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.005237 -0.000003 -0.000001 0.000000 0.000005 0.000018 23 H -0.000027 0.000000 0.000000 0.000000 -0.000001 0.000000 24 H 0.001487 0.000001 0.000000 0.000000 0.000009 0.000000 25 H 0.017600 0.000359 -0.000006 0.000000 -0.000010 0.000173 26 H -0.015093 0.001654 -0.000016 0.000000 0.001366 0.000007 27 H -0.013557 0.001680 -0.000035 0.000001 0.001163 0.000008 28 Br 0.002740 -0.000060 0.000002 0.000000 0.000368 0.000000 13 14 15 16 17 18 1 C 0.008265 -0.102147 0.338175 0.342737 0.342731 0.000000 2 C -0.014905 0.575815 -0.019113 -0.015403 -0.015404 0.000000 3 C -0.042137 -0.091738 0.005150 0.003013 0.003018 -0.000005 4 C 0.338313 0.004375 0.000254 0.000311 0.000310 -0.000042 5 C -0.045420 -0.000038 0.000002 0.000091 0.000091 0.001150 6 C 0.004097 -0.000013 0.000000 0.000004 0.000004 -0.006865 7 O -0.000077 0.000000 0.000000 0.000000 0.000000 0.046381 8 C -0.000279 0.001183 0.000002 -0.000006 -0.000006 -0.005800 9 C 0.007249 -0.000428 -0.000162 -0.000383 -0.000382 0.000411 10 H -0.000215 0.016986 -0.000021 -0.000023 -0.000023 -0.000006 11 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.002775 12 H -0.008020 0.000000 0.000000 -0.000006 -0.000006 -0.000110 13 H 0.658628 0.000023 -0.000082 0.001394 0.001390 0.000000 14 O 0.000023 8.100925 0.009600 0.001706 0.001707 0.000000 15 H -0.000082 0.009600 0.566098 -0.023971 -0.023974 0.000000 16 H 0.001394 0.001706 -0.023971 0.573171 -0.031262 0.000000 17 H 0.001390 0.001707 -0.023974 -0.031262 0.573206 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.004924 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.397855 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.028278 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004251 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004948 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005226 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.040026 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.049909 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.377017 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.376339 28 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.084858 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000002 0.000000 0.000000 -0.000001 0.000000 0.000000 5 C -0.000001 0.000006 0.000000 -0.000018 0.000000 0.000003 6 C 0.001531 -0.000031 -0.000003 0.000131 0.000003 -0.000024 7 O -0.038077 -0.001524 -0.000028 0.005237 -0.000027 0.001487 8 C 0.000033 -0.000006 0.000000 -0.000003 0.000000 0.000001 9 C -0.000007 0.000000 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000006 0.000001 0.000000 0.000005 -0.000001 0.000009 12 H -0.000064 -0.000001 0.000000 0.000018 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.397855 -0.028278 0.004251 -0.004948 -0.005226 -0.040026 19 C 4.930566 0.368594 -0.029134 -0.036314 -0.037767 0.377172 20 C 0.368594 5.180019 0.366171 0.370243 0.360209 -0.039365 21 H -0.029134 0.366171 0.618901 -0.034095 -0.028776 -0.004356 22 H -0.036314 0.370243 -0.034095 0.590962 -0.028913 0.005828 23 H -0.037767 0.360209 -0.028776 -0.028913 0.562847 -0.003965 24 H 0.377172 -0.039365 -0.004356 0.005828 -0.003965 0.570013 25 H 0.353518 -0.069968 -0.003459 -0.006348 0.010158 -0.024814 26 H -0.035338 -0.006321 0.000025 0.002301 0.001531 0.003893 27 H -0.025995 0.003347 -0.000129 0.000019 0.000002 -0.001488 28 Br -0.049494 -0.014576 0.000062 0.000041 0.017222 0.001801 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000004 0.000002 0.000002 0.000000 5 C -0.000274 -0.000049 -0.000042 0.000002 6 C 0.000352 -0.000430 -0.000606 -0.000079 7 O 0.017600 -0.015093 -0.013557 0.002740 8 C 0.000359 0.001654 0.001680 -0.000060 9 C -0.000006 -0.000016 -0.000035 0.000002 10 H 0.000000 0.000000 0.000001 0.000000 11 H -0.000010 0.001366 0.001163 0.000368 12 H 0.000173 0.000007 0.000008 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.049909 0.377017 0.376339 0.084858 19 C 0.353518 -0.035338 -0.025995 -0.049494 20 C -0.069968 -0.006321 0.003347 -0.014576 21 H -0.003459 0.000025 -0.000129 0.000062 22 H -0.006348 0.002301 0.000019 0.000041 23 H 0.010158 0.001531 0.000002 0.017222 24 H -0.024814 0.003893 -0.001488 0.001801 25 H 0.588988 0.003677 -0.000485 0.007613 26 H 0.003677 0.522398 -0.032824 -0.019949 27 H -0.000485 -0.032824 0.516643 -0.020056 28 Br 0.007613 -0.019949 -0.020056 35.583451 Mulliken charges: 1 1 C -0.533450 2 C 0.375735 3 C 0.067111 4 C -0.183768 5 C -0.206316 6 C 0.434393 7 O -0.614979 8 C -0.231667 9 C -0.167630 10 H 0.129286 11 H 0.116625 12 H 0.091934 13 H 0.091759 14 O -0.517955 15 H 0.148044 16 H 0.148626 17 H 0.148600 18 C -0.154746 19 C -0.177087 20 C -0.488521 21 H 0.110571 22 H 0.135856 23 H 0.152703 24 H 0.153829 25 H 0.172830 26 H 0.196150 27 H 0.196013 28 Br -0.593945 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088180 2 C 0.375735 3 C 0.067111 4 C -0.092009 5 C -0.114382 6 C 0.434393 7 O -0.614979 8 C -0.115042 9 C -0.038344 14 O -0.517955 18 C 0.237418 19 C 0.149572 20 C -0.089392 28 Br -0.593945 Electronic spatial extent (au): = 7204.5592 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1194 Y= 3.9043 Z= -0.2089 Tot= 5.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -175.7416 YY= -112.0392 ZZ= -100.6688 XY= -5.2499 XZ= 1.7612 YZ= 0.8838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2584 YY= 17.4440 ZZ= 28.8144 XY= -5.2499 XZ= 1.7612 YZ= 0.8838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.9138 YYY= -18.3550 ZZZ= -1.7485 XYY= 53.1395 XXY= 126.9783 XXZ= -16.3866 XZZ= 37.0318 YZZ= -13.6832 YYZ= -3.8976 XYZ= -7.9365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9143.2999 YYYY= -1086.8022 ZZZZ= -191.6461 XXXY= -342.8462 XXXZ= 43.0165 YYYX= -159.2926 YYYZ= -5.9620 ZZZX= -17.5376 ZZZY= -3.1091 XXYY= -1697.4686 XXZZ= -1307.9189 YYZZ= -216.9423 XXYZ= 14.7781 YYXZ= 2.3157 ZZXY= -34.8301 N-N= 1.082538014634D+03 E-N=-9.663686701518D+03 KE= 3.129272859551D+03 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047716 0.000013801 -0.000040558 2 6 -0.000710736 -0.000001047 -0.000205155 3 6 0.000639456 0.000002520 0.000404127 4 6 -0.000434049 -0.000058999 -0.000160590 5 6 0.000143567 -0.000074624 0.000764896 6 6 -0.002283319 0.000622040 -0.003214131 7 8 -0.009490070 0.000977098 -0.002967643 8 6 0.000788279 -0.000078603 0.000170727 9 6 -0.000139780 -0.000041962 -0.000376134 10 1 0.000047020 0.000012787 0.000017853 11 1 0.000163834 0.000056852 -0.000065224 12 1 -0.000008238 0.000013090 -0.000039201 13 1 -0.000059703 0.000011185 0.000010430 14 8 0.000437957 -0.000001241 -0.000099235 15 1 0.000033355 -0.000002613 0.000005421 16 1 -0.000015346 -0.000024058 0.000062797 17 1 0.000006105 0.000015603 0.000027509 18 6 0.034801559 0.004442701 -0.003326517 19 6 -0.073452643 0.072708971 0.332122779 20 6 -0.015524695 0.013551086 0.027866386 21 1 0.003697833 -0.000397929 -0.001230792 22 1 -0.000148159 0.003445484 -0.003150416 23 1 0.003538596 0.007571130 0.002946883 24 1 0.001529051 -0.011103025 -0.013732991 25 1 0.071894809 -0.092805446 -0.347130535 26 1 -0.004552238 0.000222460 -0.000135572 27 1 -0.001849802 -0.000665378 0.000476163 28 35 -0.009100357 0.001588117 0.010998724 ------------------------------------------------------------------- Cartesian Forces: Max 0.347130535 RMS 0.055473262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.325609578 RMS 0.027237546 Search for a saddle point. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00322 0.00713 0.00761 0.01246 Eigenvalues --- 0.01598 0.01633 0.01655 0.01770 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02171 0.02173 Eigenvalues --- 0.02350 0.03298 0.03736 0.04041 0.04978 Eigenvalues --- 0.05461 0.05720 0.05720 0.06168 0.06563 Eigenvalues --- 0.06953 0.07241 0.07688 0.08148 0.08882 Eigenvalues --- 0.09808 0.11238 0.12986 0.14879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20455 Eigenvalues --- 0.22000 0.22921 0.23997 0.24988 0.25000 Eigenvalues --- 0.25000 0.25000 0.26129 0.28519 0.29094 Eigenvalues --- 0.32581 0.34019 0.34019 0.34530 0.34813 Eigenvalues --- 0.34813 0.34813 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36666 0.38220 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70054 0.83772 0.89218 Eigenvectors required to have negative eigenvalues: D63 D65 D64 D69 D71 1 0.33333 0.33333 0.33333 0.33333 0.33333 D70 D66 D68 D67 D33 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=2.496391246D-03 Lambda=-1.35794421D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06422105 RMS(Int)= 0.12903028 Iteration 2 RMS(Cart)= 0.05310319 RMS(Int)= 0.08232132 Iteration 3 RMS(Cart)= 0.05296100 RMS(Int)= 0.03581088 Iteration 4 RMS(Cart)= 0.04030065 RMS(Int)= 0.00293600 Iteration 5 RMS(Cart)= 0.00302198 RMS(Int)= 0.00015510 Iteration 6 RMS(Cart)= 0.00001077 RMS(Int)= 0.00015486 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89806 -0.00005 0.00000 -0.00006 -0.00006 2.89800 R2 2.06444 -0.00003 0.00000 -0.00004 -0.00004 2.06441 R3 2.07297 -0.00005 0.00000 -0.00005 -0.00005 2.07292 R4 2.07297 -0.00002 0.00000 -0.00002 -0.00002 2.07295 R5 2.76598 0.00029 0.00000 0.00030 0.00030 2.76628 R6 2.33295 -0.00043 0.00000 -0.00021 -0.00021 2.33274 R7 2.67550 -0.00038 0.00000 -0.00033 -0.00033 2.67517 R8 2.67186 -0.00016 0.00000 -0.00014 -0.00014 2.67172 R9 2.60604 0.00015 0.00000 0.00012 0.00012 2.60615 R10 2.05673 -0.00001 0.00000 -0.00001 -0.00001 2.05672 R11 2.71426 -0.00056 0.00000 -0.00054 -0.00054 2.71372 R12 2.05447 0.00001 0.00000 0.00001 0.00001 2.05448 R13 2.43771 0.00248 0.00000 0.00151 0.00151 2.43922 R14 2.71219 -0.00083 0.00000 -0.00079 -0.00079 2.71140 R15 3.79527 0.04007 0.00000 0.03132 0.03134 3.82661 R16 3.94253 -0.00916 0.00000 -0.00155 -0.00149 3.94104 R17 2.60821 0.00016 0.00000 0.00013 0.00013 2.60834 R18 2.05226 -0.00007 0.00000 -0.00007 -0.00007 2.05218 R19 2.05401 -0.00003 0.00000 -0.00003 -0.00003 2.05397 R20 2.91018 -0.02417 0.00000 -0.02101 -0.02107 2.88911 R21 2.03052 0.00243 0.00000 0.00246 0.00246 2.03299 R22 2.03052 0.00152 0.00000 0.00154 0.00154 2.03206 R23 4.59188 0.00789 0.00000 0.01438 0.01434 4.60621 R24 2.91018 0.01765 0.00000 0.02134 0.02134 2.93152 R25 2.05980 -0.00242 0.00000 -0.00303 -0.00289 2.05691 R26 1.58788 0.32561 0.00000 0.17057 0.17044 1.75832 R27 2.05980 0.00386 0.00000 0.00406 0.00406 2.06386 R28 2.05980 0.00430 0.00000 0.00452 0.00452 2.06432 R29 2.05980 0.00551 0.00000 0.00579 0.00579 2.06559 R30 4.82274 0.00392 0.00000 0.02186 0.02185 4.84459 A1 1.88940 0.00003 0.00000 0.00006 0.00006 1.88946 A2 1.94573 -0.00007 0.00000 -0.00013 -0.00013 1.94560 A3 1.94573 -0.00002 0.00000 -0.00004 -0.00004 1.94569 A4 1.90604 0.00002 0.00000 0.00004 0.00004 1.90608 A5 1.90604 0.00001 0.00000 0.00003 0.00003 1.90607 A6 1.87044 0.00003 0.00000 0.00004 0.00004 1.87049 A7 2.06997 -0.00011 0.00000 -0.00015 -0.00015 2.06982 A8 2.06545 0.00020 0.00000 0.00026 0.00026 2.06570 A9 2.14777 -0.00008 0.00000 -0.00011 -0.00011 2.14766 A10 2.15673 -0.00023 0.00000 -0.00032 -0.00032 2.15641 A11 2.08570 0.00015 0.00000 0.00018 0.00018 2.08588 A12 2.04075 0.00008 0.00000 0.00013 0.00014 2.04089 A13 2.12399 -0.00016 0.00000 -0.00021 -0.00021 2.12378 A14 2.09003 0.00002 0.00000 0.00000 0.00000 2.09003 A15 2.06916 0.00014 0.00000 0.00021 0.00021 2.06937 A16 2.12802 -0.00005 0.00000 -0.00006 -0.00006 2.12796 A17 2.11310 -0.00001 0.00000 -0.00004 -0.00004 2.11306 A18 2.04206 0.00006 0.00000 0.00010 0.00010 2.04216 A19 2.08411 0.00027 0.00000 0.00043 0.00043 2.08454 A20 2.02115 0.00034 0.00000 0.00039 0.00039 2.02154 A21 2.17793 -0.00061 0.00000 -0.00082 -0.00082 2.17710 A22 2.12316 -0.02283 0.00000 -0.00534 -0.00534 2.11782 A23 1.02311 0.04915 0.00000 0.01815 0.01817 1.04128 A24 2.11892 -0.00015 0.00000 -0.00020 -0.00020 2.11872 A25 2.07474 -0.00009 0.00000 -0.00019 -0.00019 2.07456 A26 2.08952 0.00024 0.00000 0.00039 0.00039 2.08990 A27 2.13353 -0.00006 0.00000 -0.00006 -0.00006 2.13348 A28 2.04966 0.00007 0.00000 0.00010 0.00010 2.04976 A29 2.09999 -0.00001 0.00000 -0.00004 -0.00004 2.09995 A30 1.49113 0.03204 0.00000 0.02235 0.02217 1.51330 A31 1.60338 -0.00946 0.00000 -0.00341 -0.00318 1.60020 A32 1.60338 -0.01665 0.00000 -0.01370 -0.01385 1.58953 A33 2.09217 -0.00212 0.00000 -0.00019 -0.00044 2.09173 A34 2.09217 0.00373 0.00000 0.00435 0.00463 2.09679 A35 1.58049 -0.00289 0.00000 0.00169 0.00179 1.58228 A36 2.09874 -0.00152 0.00000 -0.00408 -0.00413 2.09461 A37 1.57304 -0.00206 0.00000 -0.00230 -0.00235 1.57070 A38 1.57304 -0.00074 0.00000 -0.00426 -0.00427 1.56877 A39 2.02997 -0.01645 0.00000 -0.02997 -0.02971 2.00026 A40 1.91063 0.01251 0.00000 0.00774 0.00748 1.91811 A41 1.94454 -0.02302 0.00000 -0.02217 -0.02195 1.92259 A42 1.84922 -0.00058 0.00000 0.00308 0.00307 1.85229 A43 1.55274 0.02857 0.00000 0.05653 0.05646 1.60920 A44 2.15492 -0.00043 0.00000 -0.01095 -0.01147 2.14344 A45 1.91063 -0.00236 0.00000 -0.00463 -0.00462 1.90601 A46 1.91063 0.00090 0.00000 0.00143 0.00139 1.91203 A47 1.91063 0.01034 0.00000 0.01848 0.01846 1.92909 A48 1.91063 -0.00117 0.00000 -0.00340 -0.00340 1.90723 A49 1.91063 -0.00365 0.00000 -0.00602 -0.00602 1.90462 A50 1.91063 -0.00407 0.00000 -0.00586 -0.00592 1.90472 A51 1.68743 -0.00883 0.00000 -0.00768 -0.00760 1.67984 A52 1.81690 -0.05890 0.00000 -0.02059 -0.02083 1.79608 A53 0.89699 -0.00252 0.00000 -0.00616 -0.00621 0.89078 A54 3.14627 0.02632 0.00000 0.01281 0.01282 3.15910 A55 3.07162 0.02915 0.00000 0.02404 0.02396 3.09558 A56 3.09320 -0.00671 0.00000 -0.00495 -0.00534 3.08786 A57 3.14159 0.00360 0.00000 0.00724 0.00740 3.14899 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D3 -1.04476 0.00000 0.00000 0.00000 0.00000 -1.04476 D4 2.09683 0.00000 0.00000 -0.00001 -0.00001 2.09682 D5 1.04476 -0.00002 0.00000 -0.00006 -0.00006 1.04471 D6 -2.09683 -0.00002 0.00000 -0.00007 -0.00007 -2.09690 D7 0.00000 0.00002 0.00000 -0.00006 -0.00006 -0.00006 D8 3.14159 -0.00006 0.00000 -0.00010 -0.00010 3.14149 D9 3.14159 0.00002 0.00000 -0.00004 -0.00004 3.14155 D10 0.00000 -0.00006 0.00000 -0.00008 -0.00008 -0.00008 D11 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D12 0.00000 0.00005 0.00000 0.00004 0.00005 0.00005 D13 0.00000 0.00008 0.00000 0.00006 0.00007 0.00007 D14 3.14159 0.00012 0.00000 0.00008 0.00009 -3.14151 D15 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 -0.00006 0.00000 -0.00006 -0.00006 -0.00006 D17 0.00000 -0.00007 0.00000 -0.00004 -0.00005 -0.00005 D18 3.14159 -0.00013 0.00000 -0.00009 -0.00010 3.14149 D19 0.00000 0.00016 0.00000 0.00008 0.00008 0.00008 D20 -3.14159 0.00008 0.00000 0.00000 0.00000 -3.14159 D21 3.14159 0.00011 0.00000 0.00006 0.00007 -3.14153 D22 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 D23 3.14159 0.00034 0.00000 -0.00004 -0.00003 3.14157 D24 0.00000 -0.00039 0.00000 -0.00023 -0.00025 -0.00025 D25 0.00000 0.00041 0.00000 0.00003 0.00005 0.00005 D26 3.14159 -0.00031 0.00000 -0.00016 -0.00017 3.14142 D27 3.14159 0.00045 0.00000 0.00602 0.00592 -3.13567 D28 0.00000 0.00124 0.00000 0.00622 0.00616 0.00616 D29 0.00000 0.00040 0.00000 0.00025 0.00027 0.00027 D30 -3.14159 0.00034 0.00000 0.00021 0.00022 -3.14137 D31 3.14159 -0.00038 0.00000 0.00005 0.00003 -3.14156 D32 0.00000 -0.00043 0.00000 0.00001 -0.00001 -0.00001 D33 3.04330 0.00152 0.00000 -0.00555 -0.00537 3.03792 D34 -0.13043 -0.00312 0.00000 -0.00897 -0.00899 -0.13942 D35 3.14159 0.00341 0.00000 0.00654 0.00671 -3.13488 D36 -1.05029 0.00172 0.00000 0.00642 0.00639 -1.04390 D37 1.05029 -0.00130 0.00000 0.00135 0.00140 1.05169 D38 0.04840 0.01012 0.00000 0.01150 0.01205 0.06044 D39 2.13969 0.00843 0.00000 0.01137 0.01173 2.15142 D40 -2.04290 0.00542 0.00000 0.00631 0.00674 -2.03617 D41 -0.09125 0.00152 0.00000 -0.01092 -0.01058 -0.10184 D42 2.84492 0.00554 0.00000 0.00603 0.00622 2.85115 D43 -0.24708 0.01178 0.00000 0.01065 0.01129 -0.23579 D44 0.00000 -0.00018 0.00000 -0.00012 -0.00013 -0.00013 D45 3.14159 -0.00011 0.00000 -0.00007 -0.00008 3.14152 D46 3.14159 -0.00012 0.00000 -0.00008 -0.00008 3.14151 D47 0.00000 -0.00006 0.00000 -0.00003 -0.00003 -0.00003 D48 1.63355 0.01115 0.00000 0.02696 0.02718 1.66073 D49 -2.55524 0.00868 0.00000 0.01621 0.01650 -2.53874 D50 -0.11037 -0.00250 0.00000 -0.01462 -0.01443 -0.12480 D51 0.07092 0.00349 0.00000 0.01803 0.01809 0.08901 D52 2.16532 0.00101 0.00000 0.00728 0.00741 2.17273 D53 -1.67301 -0.01016 0.00000 -0.02355 -0.02351 -1.69652 D54 -3.08700 0.01001 0.00000 0.02360 0.02362 -3.06338 D55 -0.99260 0.00754 0.00000 0.01285 0.01294 -0.97966 D56 1.45226 -0.00364 0.00000 -0.01798 -0.01799 1.43427 D57 -1.50804 0.00756 0.00000 0.01972 0.01978 -1.48826 D58 0.58636 0.00508 0.00000 0.00897 0.00910 0.59546 D59 3.03122 -0.00609 0.00000 -0.02186 -0.02182 3.00940 D60 -0.28914 -0.00097 0.00000 -0.00288 -0.00298 -0.29212 D61 -2.38136 0.00120 0.00000 -0.00267 -0.00253 -2.38389 D62 1.80308 0.00273 0.00000 0.00144 0.00161 1.80469 D63 3.14159 0.00749 0.00000 -0.74853 -0.74827 2.39332 D64 -1.04720 0.00517 0.00000 -0.75465 -0.75440 -1.80160 D65 1.04720 0.00707 0.00000 -0.74964 -0.74936 0.29784 D66 1.01447 0.00241 0.00000 -0.74154 -0.74131 0.27316 D67 3.10886 0.00009 0.00000 -0.74766 -0.74744 2.36142 D68 -1.07993 0.00199 0.00000 -0.74264 -0.74239 -1.82232 D69 -1.16099 -0.00660 0.00000 -0.74946 -0.74996 -1.91096 D70 0.93340 -0.00892 0.00000 -0.75558 -0.75610 0.17731 D71 3.02780 -0.00702 0.00000 -0.75057 -0.75105 2.27675 D72 -0.55910 -0.00473 0.00000 -0.00700 -0.00712 -0.56621 D73 1.64274 -0.01758 0.00000 -0.03698 -0.03694 1.60580 D74 -2.90241 0.01795 0.00000 0.03230 0.03200 -2.87041 D75 0.10920 0.00254 0.00000 0.01504 0.01491 0.12411 D76 -1.94984 0.01238 0.00000 0.02733 0.02743 -1.92241 D77 2.43937 -0.00657 0.00000 -0.01327 -0.01288 2.42649 D78 0.41761 -0.00216 0.00000 0.00134 0.00143 0.41904 Item Value Threshold Converged? Maximum Force 0.325610 0.000450 NO RMS Force 0.027238 0.000300 NO Maximum Displacement 1.510486 0.001800 NO RMS Displacement 0.195693 0.001200 NO Predicted change in Energy=-4.755285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044150 0.009938 0.027335 2 6 0 -0.020861 0.006607 1.560711 3 6 0 1.274967 0.003371 2.241657 4 6 0 2.516393 0.003073 1.561294 5 6 0 3.715630 -0.000060 2.242310 6 6 0 3.774061 -0.003296 3.677158 7 8 0 4.923090 -0.006185 4.265231 8 6 0 2.509058 -0.002741 4.354246 9 6 0 1.319145 0.000391 3.654778 10 1 0 0.370660 0.000691 4.185591 11 1 0 2.495681 -0.004887 5.440130 12 1 0 4.663365 -0.000256 1.709611 13 1 0 2.535864 0.005377 0.473104 14 8 0 -1.098147 0.006796 2.163437 15 1 0 -1.086666 0.012063 -0.299123 16 1 0 0.463446 0.892912 -0.380079 17 1 0 0.461068 -0.872610 -0.383982 18 6 0 5.072756 -0.021073 6.284594 19 6 0 6.588363 -0.007352 6.084268 20 6 0 7.234072 1.402207 6.136399 21 1 0 8.155799 1.353789 6.720233 22 1 0 7.466551 1.735536 5.122414 23 1 0 6.552599 2.119029 6.601750 24 1 0 7.070805 -0.590073 6.866865 25 1 0 6.793459 -0.107260 5.182207 26 1 0 4.534620 0.907164 6.363036 27 1 0 4.543548 -0.955684 6.337125 28 35 0 5.364663 -0.056038 8.704303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533556 0.000000 3 C 2.577466 1.463853 0.000000 4 C 2.984871 2.537256 1.415639 0.000000 5 C 4.363733 3.798156 2.440666 1.379117 0.000000 6 C 5.282056 4.345213 2.882045 2.461433 1.436041 7 O 6.529433 5.635356 4.171780 3.619883 2.355887 8 C 5.024061 3.768875 2.446641 2.792968 2.432303 9 C 3.875178 2.486115 1.413814 2.411656 2.781763 10 H 4.178904 2.653925 2.143981 3.389854 3.868484 11 H 5.979072 4.624176 3.423513 3.878900 3.422623 12 H 4.999085 4.686597 3.429917 2.152092 1.087184 13 H 2.618245 2.778441 2.172015 1.088367 2.126493 14 O 2.381984 1.234433 2.374405 3.664354 4.814428 15 H 1.092437 2.143584 3.468854 4.055030 5.433331 16 H 1.096942 2.187865 2.885021 2.962318 4.272122 17 H 1.096959 2.187947 2.885093 2.962310 4.272111 18 C 8.083129 6.946997 5.546994 5.370767 4.264070 19 C 8.982035 8.009032 6.557282 6.085913 4.797216 20 C 9.603727 8.690148 7.255115 6.719052 5.432284 21 H 10.669582 9.761830 8.320284 7.761571 6.449790 22 H 9.238406 8.469726 7.045202 6.339327 5.037529 23 H 9.549256 8.548963 7.165181 6.795176 5.616372 24 H 9.887455 8.877106 7.438848 7.017377 5.743850 25 H 8.563839 7.717717 6.254025 5.605041 4.257642 26 H 7.868371 6.680250 5.331787 5.286526 4.298160 27 H 7.860843 6.676374 5.326938 5.276091 4.285577 28 Br 10.224939 8.946435 7.648198 7.690170 6.669317 6 7 8 9 10 6 C 0.000000 7 O 1.290777 0.000000 8 C 1.434810 2.415675 0.000000 9 C 2.455021 3.655286 1.380275 0.000000 10 H 3.441171 4.553132 2.145042 1.086916 0.000000 11 H 2.177688 2.696795 1.085968 2.138165 2.467715 12 H 2.159192 2.568790 3.411032 3.868783 4.955582 13 H 3.434992 4.480983 3.881244 3.406388 4.297755 14 O 5.101947 6.377539 4.220387 2.840324 2.499307 15 H 6.279946 7.546577 5.880757 4.628325 4.715569 16 H 5.312677 6.501977 5.234554 4.220057 4.652957 17 H 5.312673 6.501963 5.234668 4.220191 4.653153 18 C 2.913013 2.024957 3.209225 4.583229 5.149368 19 C 3.703307 2.466177 4.430995 5.802339 6.501144 20 C 4.471574 3.290208 5.241727 6.565812 7.271611 21 H 5.504690 4.281001 6.270865 7.613707 8.298414 22 H 4.329755 3.199617 5.309277 6.554028 7.364713 23 H 4.558264 3.554033 5.089538 6.368854 6.967177 24 H 4.624614 3.423756 5.240968 6.614208 7.240868 25 H 3.375314 2.085507 4.364921 5.684430 6.500557 26 H 2.936210 2.320754 2.994339 4.300719 4.785554 27 H 2.928238 2.310486 2.996508 4.301842 4.791320 28 Br 5.273043 4.461259 5.203875 6.470480 6.735135 11 12 13 14 15 11 H 0.000000 12 H 4.314585 0.000000 13 H 4.967200 2.460740 0.000000 14 O 4.863379 5.779362 4.007901 0.000000 15 H 6.765540 6.090815 3.703931 2.462593 0.000000 16 H 6.229836 4.775340 2.410510 3.113397 1.784740 17 H 6.229998 4.775294 2.410444 3.113495 1.784749 18 C 2.711954 4.593311 6.341131 7.420563 9.015814 19 C 4.143062 4.779465 6.921565 8.628763 9.982691 20 C 4.991698 5.307719 7.489806 9.335816 10.610519 21 H 5.960000 6.255946 8.510494 10.402610 11.683097 22 H 5.276321 4.745318 6.994370 9.224865 10.272339 23 H 4.724295 5.656287 7.626400 9.093627 10.508079 24 H 4.828019 5.721968 7.861325 9.445118 10.874662 25 H 4.306727 4.075251 6.349445 8.450055 9.599770 26 H 2.416789 4.742821 6.284867 7.083457 8.762673 27 H 2.429480 4.726635 6.272255 7.083415 8.756463 28 Br 4.346090 7.029982 8.703937 9.195368 11.076370 16 17 18 19 20 16 H 0.000000 17 H 1.765528 0.000000 18 C 8.154690 8.152466 0.000000 19 C 8.950579 8.951574 1.528850 0.000000 20 C 9.410911 9.672835 2.592098 1.551294 0.000000 21 H 10.478508 10.706802 3.403701 2.171178 1.092148 22 H 8.946000 9.284375 3.188510 2.175784 1.092392 23 H 9.344896 9.739461 2.621175 2.188735 1.093064 24 H 9.918398 9.815459 2.157545 1.088472 2.128242 25 H 8.485778 8.465660 2.045362 0.930462 1.839324 26 H 7.876818 8.079832 1.075810 2.265372 2.753810 27 H 8.073746 7.864276 1.075322 2.268157 3.583135 28 Br 10.365733 10.359004 2.437504 2.892127 3.495039 21 22 23 24 25 21 H 0.000000 22 H 1.781522 0.000000 23 H 1.780416 1.780676 0.000000 24 H 2.230989 2.933970 2.770930 0.000000 25 H 2.521142 1.962786 2.651316 1.774288 0.000000 26 H 3.666060 3.289614 2.365975 2.987941 2.743313 27 H 4.304508 4.154772 3.682413 2.607934 2.667537 28 Br 3.703321 4.523008 3.250052 2.563649 3.801216 26 27 28 26 H 0.000000 27 H 1.863050 0.000000 28 Br 2.664256 2.662165 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.076513 0.203843 0.014720 2 6 0 -4.873759 -0.740914 0.127018 3 6 0 -3.527402 -0.177429 0.014444 4 6 0 -3.270144 1.199001 -0.193632 5 6 0 -1.984763 1.688574 -0.294024 6 6 0 -0.836145 0.832530 -0.193639 7 8 0 0.345500 1.342049 -0.294696 8 6 0 -1.110834 -0.559841 0.017385 9 6 0 -2.404620 -1.030705 0.115185 10 1 0 -2.592651 -2.089224 0.275081 11 1 0 -0.277955 -1.251703 0.100856 12 1 0 -1.798665 2.747718 -0.453870 13 1 0 -4.100956 1.896994 -0.277887 14 8 0 -5.087459 -1.943093 0.308466 15 1 0 -6.988163 -0.388458 0.121923 16 1 0 -6.054388 0.976387 0.793159 17 1 0 -6.093031 0.719780 -0.953194 18 6 0 2.004441 0.187352 -0.172069 19 6 0 2.807165 1.474360 -0.363456 20 6 0 3.282804 2.140940 0.954100 21 1 0 4.316657 2.472618 0.836097 22 1 0 2.650479 3.003540 1.176380 23 1 0 3.226615 1.432134 1.784297 24 1 0 3.707126 1.267461 -0.939679 25 1 0 2.235888 2.182665 -0.557634 26 1 0 1.743121 -0.138251 0.819426 27 1 0 1.692689 -0.386582 -1.026310 28 35 0 4.063072 -1.112657 -0.056143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019259 0.1499644 0.1353592 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1081.1184336025 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.51D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001836 -0.000043 0.000791 Ang= -0.23 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.76216978 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0066 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032385 0.000007534 -0.000048802 2 6 -0.000371662 -0.000004194 -0.000083097 3 6 0.000353751 -0.000000351 0.000207843 4 6 -0.000227187 -0.000044967 -0.000148882 5 6 0.000034977 -0.000091401 0.000416349 6 6 -0.000646149 0.000578874 -0.002531664 7 8 -0.009589224 0.001207758 -0.002039987 8 6 0.000332737 -0.000066852 0.000180477 9 6 -0.000062936 -0.000024873 -0.000179094 10 1 0.000025739 0.000007860 0.000020157 11 1 0.000052966 0.000025448 -0.000095431 12 1 -0.000000616 0.000009412 -0.000038614 13 1 -0.000028825 0.000015468 0.000001087 14 8 0.000208552 0.000001517 -0.000066470 15 1 0.000013320 -0.000002888 -0.000003590 16 1 -0.000012932 -0.000012533 0.000046283 17 1 -0.000000629 0.000013784 0.000015147 18 6 0.026997758 -0.000096036 -0.001445935 19 6 -0.032409506 0.051202054 0.151222341 20 6 -0.009447112 0.007147806 0.017069821 21 1 0.002103664 0.005176086 0.000441988 22 1 0.000639958 0.004248948 -0.000614133 23 1 0.003951329 0.004958208 0.002527722 24 1 -0.000049812 -0.011736029 -0.013188791 25 1 0.032282553 -0.063465875 -0.160749312 26 1 -0.003714442 -0.000517946 -0.000686688 27 1 -0.001924578 -0.000243006 0.000361135 28 35 -0.008544080 0.001706194 0.009410140 ------------------------------------------------------------------- Cartesian Forces: Max 0.160749312 RMS 0.026572076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153521948 RMS 0.013210898 Search for a saddle point. Step number 2 out of a maximum of 168 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 --- -0.00076 0.00322 0.00713 0.00761 0.01246 Eigenvalues --- 0.01598 0.01633 0.01655 0.01770 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02171 0.02173 Eigenvalues --- 0.02349 0.03297 0.03736 0.04040 0.04978 Eigenvalues --- 0.05460 0.05719 0.05724 0.06169 0.06563 Eigenvalues --- 0.06953 0.07241 0.07687 0.08147 0.08881 Eigenvalues --- 0.09803 0.11239 0.12970 0.14871 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.20454 Eigenvalues --- 0.22000 0.22921 0.23997 0.24988 0.25000 Eigenvalues --- 0.25000 0.25000 0.26126 0.28514 0.29094 Eigenvalues --- 0.32580 0.34019 0.34019 0.34530 0.34813 Eigenvalues --- 0.34813 0.34813 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36666 0.38220 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70054 0.83970 0.89218 Eigenvectors required to have negative eigenvalues: D66 D63 D69 D68 D65 1 -0.34526 -0.34095 -0.33737 -0.33702 -0.33271 D71 D67 D64 D70 A45 1 -0.32913 -0.32844 -0.32413 -0.32055 0.02168 RFO step: Lambda0=3.897015224D-03 Lambda=-4.67001119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.08525081 RMS(Int)= 0.02172236 Iteration 2 RMS(Cart)= 0.02450154 RMS(Int)= 0.00143208 Iteration 3 RMS(Cart)= 0.00113555 RMS(Int)= 0.00091883 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00091883 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00001 0.00000 0.00000 0.00000 2.89800 R2 2.06441 -0.00001 0.00000 -0.00002 -0.00002 2.06439 R3 2.07292 -0.00003 0.00000 -0.00008 -0.00008 2.07284 R4 2.07295 -0.00002 0.00000 -0.00005 -0.00005 2.07290 R5 2.76628 0.00018 0.00000 0.00041 0.00041 2.76670 R6 2.33274 -0.00021 0.00000 -0.00020 -0.00020 2.33254 R7 2.67517 -0.00018 0.00000 -0.00030 -0.00030 2.67487 R8 2.67172 -0.00006 0.00000 -0.00007 -0.00007 2.67165 R9 2.60615 0.00010 0.00000 0.00020 0.00020 2.60635 R10 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R11 2.71372 -0.00024 0.00000 -0.00041 -0.00041 2.71332 R12 2.05448 0.00002 0.00000 0.00006 0.00006 2.05454 R13 2.43922 0.00133 0.00000 0.00161 0.00162 2.44083 R14 2.71140 -0.00032 0.00000 -0.00050 -0.00050 2.71090 R15 3.82661 0.01895 0.00000 0.03559 0.03545 3.86207 R16 3.94104 -0.00113 0.00000 0.03565 0.03560 3.97663 R17 2.60834 0.00008 0.00000 0.00012 0.00012 2.60846 R18 2.05218 -0.00010 0.00000 -0.00028 -0.00028 2.05190 R19 2.05397 -0.00001 0.00000 -0.00002 -0.00002 2.05395 R20 2.88911 -0.01485 0.00000 -0.02392 -0.02342 2.86569 R21 2.03299 0.00136 0.00000 0.00291 0.00291 2.03590 R22 2.03206 0.00118 0.00000 0.00292 0.00292 2.03498 R23 4.60621 0.00436 0.00000 0.03256 0.03222 4.63844 R24 2.93152 0.01908 0.00000 0.06445 0.06445 2.99598 R25 2.05691 -0.00189 0.00000 -0.00606 -0.00553 2.05139 R26 1.75832 0.15352 0.00000 0.14903 0.14877 1.90709 R27 2.06386 0.00178 0.00000 0.00349 0.00349 2.06735 R28 2.06432 0.00200 0.00000 0.00395 0.00395 2.06827 R29 2.06559 0.00187 0.00000 0.00261 0.00261 2.06821 R30 4.84459 0.00639 0.00000 0.09054 0.09059 4.93519 A1 1.88946 0.00002 0.00000 0.00011 0.00011 1.88956 A2 1.94560 -0.00006 0.00000 -0.00031 -0.00031 1.94528 A3 1.94569 0.00000 0.00000 0.00004 0.00004 1.94573 A4 1.90608 0.00001 0.00000 0.00003 0.00003 1.90611 A5 1.90607 0.00000 0.00000 0.00003 0.00003 1.90610 A6 1.87049 0.00002 0.00000 0.00011 0.00011 1.87059 A7 2.06982 -0.00006 0.00000 -0.00018 -0.00018 2.06964 A8 2.06570 0.00008 0.00000 0.00019 0.00019 2.06589 A9 2.14766 -0.00002 0.00000 -0.00001 -0.00001 2.14766 A10 2.15641 -0.00013 0.00000 -0.00038 -0.00038 2.15604 A11 2.08588 0.00008 0.00000 0.00021 0.00021 2.08609 A12 2.04089 0.00005 0.00000 0.00017 0.00017 2.04106 A13 2.12378 -0.00011 0.00000 -0.00035 -0.00035 2.12344 A14 2.09003 0.00002 0.00000 0.00007 0.00007 2.09010 A15 2.06937 0.00008 0.00000 0.00028 0.00028 2.06965 A16 2.12796 0.00001 0.00000 0.00015 0.00015 2.12811 A17 2.11306 -0.00004 0.00000 -0.00026 -0.00025 2.11281 A18 2.04216 0.00003 0.00000 0.00010 0.00011 2.04227 A19 2.08454 0.00021 0.00000 0.00072 0.00071 2.08526 A20 2.02154 0.00013 0.00000 0.00022 0.00023 2.02176 A21 2.17710 -0.00034 0.00000 -0.00095 -0.00094 2.17616 A22 2.11782 -0.00872 0.00000 0.00745 0.00781 2.12563 A23 1.04128 0.02158 0.00000 0.00387 0.00319 1.04447 A24 2.11872 -0.00008 0.00000 -0.00023 -0.00023 2.11849 A25 2.07456 -0.00001 0.00000 0.00003 0.00004 2.07459 A26 2.08990 0.00009 0.00000 0.00020 0.00020 2.09010 A27 2.13348 -0.00001 0.00000 0.00004 0.00004 2.13351 A28 2.04976 0.00004 0.00000 0.00013 0.00013 2.04989 A29 2.09995 -0.00003 0.00000 -0.00017 -0.00017 2.09978 A30 1.51330 0.01691 0.00000 0.03264 0.03222 1.54552 A31 1.60020 -0.00455 0.00000 -0.00727 -0.00653 1.59366 A32 1.58953 -0.00979 0.00000 -0.02579 -0.02650 1.56303 A33 2.09173 -0.00130 0.00000 -0.00290 -0.00382 2.08791 A34 2.09679 0.00291 0.00000 0.01646 0.01754 2.11433 A35 1.58228 0.00013 0.00000 0.01638 0.01690 1.59918 A36 2.09461 -0.00159 0.00000 -0.01357 -0.01373 2.08087 A37 1.57070 -0.00146 0.00000 -0.00583 -0.00585 1.56485 A38 1.56877 -0.00115 0.00000 -0.00944 -0.00998 1.55879 A39 2.00026 -0.01074 0.00000 -0.04250 -0.04161 1.95865 A40 1.91811 0.00571 0.00000 -0.01225 -0.01466 1.90346 A41 1.92259 -0.01205 0.00000 -0.02926 -0.03072 1.89187 A42 1.85229 0.00084 0.00000 0.01643 0.01695 1.86924 A43 1.60920 0.02021 0.00000 0.15175 0.15267 1.76187 A44 2.14344 -0.00312 0.00000 -0.06249 -0.06748 2.07596 A45 1.90601 0.00547 0.00000 0.04377 0.04317 1.94918 A46 1.91203 0.00315 0.00000 0.02330 0.02275 1.93478 A47 1.92909 0.00661 0.00000 0.02410 0.02382 1.95291 A48 1.90723 -0.00409 0.00000 -0.01886 -0.01967 1.88756 A49 1.90462 -0.00671 0.00000 -0.04608 -0.04640 1.85822 A50 1.90472 -0.00458 0.00000 -0.02704 -0.02725 1.87747 A51 1.67984 -0.00497 0.00000 -0.01459 -0.01420 1.66564 A52 1.79608 -0.02721 0.00000 -0.01792 -0.01826 1.77782 A53 0.89078 -0.00267 0.00000 -0.02305 -0.02333 0.86745 A54 3.15910 0.01286 0.00000 0.01132 0.01100 3.17010 A55 3.09558 0.01704 0.00000 0.04902 0.04911 3.14469 A56 3.08786 -0.00393 0.00000 -0.01116 -0.01257 3.07529 A57 3.14899 0.00290 0.00000 0.01313 0.01384 3.16283 D1 3.14159 0.00001 0.00000 0.00022 0.00022 -3.14137 D2 -0.00002 0.00000 0.00000 -0.00033 -0.00033 -0.00034 D3 -1.04476 0.00000 0.00000 0.00014 0.00014 -1.04462 D4 2.09682 -0.00001 0.00000 -0.00041 -0.00041 2.09641 D5 1.04471 -0.00001 0.00000 0.00009 0.00009 1.04480 D6 -2.09690 -0.00002 0.00000 -0.00046 -0.00046 -2.09736 D7 -0.00006 -0.00001 0.00000 -0.00087 -0.00086 -0.00092 D8 3.14149 -0.00006 0.00000 -0.00103 -0.00104 3.14046 D9 3.14155 0.00000 0.00000 -0.00029 -0.00029 3.14126 D10 -0.00008 -0.00004 0.00000 -0.00045 -0.00046 -0.00054 D11 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D12 0.00005 0.00003 0.00000 0.00006 0.00006 0.00011 D13 0.00007 0.00004 0.00000 0.00009 0.00010 0.00017 D14 -3.14151 0.00007 0.00000 0.00021 0.00023 -3.14127 D15 3.14159 0.00001 0.00000 0.00044 0.00044 -3.14116 D16 -0.00006 -0.00003 0.00000 0.00019 0.00019 0.00013 D17 -0.00005 -0.00003 0.00000 0.00029 0.00028 0.00023 D18 3.14149 -0.00007 0.00000 0.00004 0.00002 3.14152 D19 0.00008 0.00007 0.00000 -0.00035 -0.00033 -0.00024 D20 -3.14159 0.00005 0.00000 0.00014 0.00015 -3.14144 D21 -3.14153 0.00005 0.00000 -0.00047 -0.00046 3.14120 D22 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 D23 3.14157 0.00019 0.00000 0.00055 0.00061 -3.14101 D24 -0.00025 -0.00020 0.00000 0.00023 0.00018 -0.00007 D25 0.00005 0.00022 0.00000 0.00008 0.00015 0.00020 D26 3.14142 -0.00017 0.00000 -0.00024 -0.00028 3.14114 D27 -3.13567 0.00120 0.00000 0.02233 0.02207 -3.11360 D28 0.00616 0.00163 0.00000 0.02268 0.02255 0.02871 D29 0.00027 0.00021 0.00000 0.00014 0.00020 0.00046 D30 -3.14137 0.00018 0.00000 -0.00017 -0.00012 -3.14149 D31 -3.14156 -0.00020 0.00000 -0.00020 -0.00027 3.14136 D32 -0.00001 -0.00024 0.00000 -0.00050 -0.00058 -0.00059 D33 3.03792 -0.00013 0.00000 -0.03211 -0.03159 3.00634 D34 -0.13942 -0.00275 0.00000 -0.03913 -0.03926 -0.17868 D35 -3.13488 0.00254 0.00000 0.02543 0.02621 -3.10868 D36 -1.04390 0.00148 0.00000 0.02292 0.02281 -1.02110 D37 1.05169 -0.00073 0.00000 0.00789 0.00805 1.05974 D38 0.06044 0.00647 0.00000 0.03660 0.03878 0.09922 D39 2.15142 0.00541 0.00000 0.03409 0.03538 2.18680 D40 -2.03617 0.00320 0.00000 0.01906 0.02061 -2.01555 D41 -0.10184 -0.00094 0.00000 -0.05206 -0.05080 -0.15264 D42 2.85115 0.00328 0.00000 0.00754 0.00816 2.85931 D43 -0.23579 0.00702 0.00000 0.01820 0.02022 -0.21557 D44 -0.00013 -0.00011 0.00000 -0.00041 -0.00043 -0.00056 D45 3.14152 -0.00006 0.00000 -0.00015 -0.00017 3.14135 D46 3.14151 -0.00007 0.00000 -0.00010 -0.00011 3.14140 D47 -0.00003 -0.00003 0.00000 0.00015 0.00014 0.00012 D48 1.66073 0.00904 0.00000 0.08026 0.08051 1.74124 D49 -2.53874 0.00706 0.00000 0.06389 0.06506 -2.47368 D50 -0.12480 -0.00345 0.00000 -0.06530 -0.06455 -0.18935 D51 0.08901 0.00451 0.00000 0.06976 0.06950 0.15851 D52 2.17273 0.00253 0.00000 0.05339 0.05405 2.22678 D53 -1.69652 -0.00798 0.00000 -0.07580 -0.07556 -1.77208 D54 -3.06338 0.00734 0.00000 0.06831 0.06787 -2.99551 D55 -0.97966 0.00537 0.00000 0.05194 0.05242 -0.92724 D56 1.43427 -0.00515 0.00000 -0.07726 -0.07719 1.35709 D57 -1.48826 0.00614 0.00000 0.06713 0.06667 -1.42159 D58 0.59546 0.00416 0.00000 0.05075 0.05122 0.64668 D59 3.00940 -0.00635 0.00000 -0.07844 -0.07839 2.93101 D60 -0.29212 -0.00120 0.00000 -0.02296 -0.02348 -0.31560 D61 -2.38389 0.00012 0.00000 -0.02009 -0.01967 -2.40356 D62 1.80469 0.00170 0.00000 -0.00654 -0.00607 1.79862 D63 2.39332 0.00277 0.00000 -0.31774 -0.31749 2.07583 D64 -1.80160 0.00299 0.00000 -0.30013 -0.29960 -2.10121 D65 0.29784 0.00349 0.00000 -0.30354 -0.30320 -0.00537 D66 0.27316 0.00161 0.00000 -0.28767 -0.28569 -0.01253 D67 2.36142 0.00183 0.00000 -0.27007 -0.26780 2.09363 D68 -1.82232 0.00233 0.00000 -0.27348 -0.27140 -2.09372 D69 -1.91096 -0.00296 0.00000 -0.28264 -0.28525 -2.19621 D70 0.17731 -0.00274 0.00000 -0.26504 -0.26736 -0.09006 D71 2.27675 -0.00224 0.00000 -0.26845 -0.27096 2.00579 D72 -0.56621 -0.00332 0.00000 -0.03910 -0.03863 -0.60485 D73 1.60580 -0.01247 0.00000 -0.08785 -0.08721 1.51859 D74 -2.87041 0.01246 0.00000 0.08908 0.08506 -2.78535 D75 0.12411 0.00343 0.00000 0.06469 0.06372 0.18783 D76 -1.92241 0.00920 0.00000 0.05217 0.04981 -1.87260 D77 2.42649 -0.00518 0.00000 -0.05693 -0.05258 2.37392 D78 0.41904 -0.00034 0.00000 0.03084 0.03142 0.45046 Item Value Threshold Converged? Maximum Force 0.153522 0.000450 NO RMS Force 0.013211 0.000300 NO Maximum Displacement 0.670779 0.001800 NO RMS Displacement 0.100925 0.001200 NO Predicted change in Energy=-2.390291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088693 -0.000181 0.039801 2 6 0 -0.043537 0.028639 1.572421 3 6 0 1.261849 0.011627 2.235131 4 6 0 2.492564 -0.031265 1.537220 5 6 0 3.701314 -0.045947 2.201267 6 6 0 3.780730 -0.018352 3.634628 7 8 0 4.938310 -0.033049 4.207433 8 6 0 2.526517 0.025413 4.329579 9 6 0 1.326751 0.039042 3.647153 10 1 0 0.386497 0.072108 4.191389 11 1 0 2.529260 0.047760 5.415164 12 1 0 4.640861 -0.078817 1.655185 13 1 0 2.495956 -0.053332 0.449080 14 8 0 -1.111610 0.065765 2.189998 15 1 0 -1.135441 0.017962 -0.272273 16 1 0 0.432076 0.862633 -0.393254 17 1 0 0.391380 -0.902112 -0.359338 18 6 0 5.132796 -0.044394 6.241843 19 6 0 6.637863 -0.009363 6.059652 20 6 0 7.230607 1.449221 6.245896 21 1 0 7.942757 1.493200 7.075194 22 1 0 7.744049 1.780046 5.337697 23 1 0 6.448891 2.181983 6.469047 24 1 0 7.100785 -0.640474 6.811858 25 1 0 6.844855 -0.177523 5.086341 26 1 0 4.584611 0.879403 6.324147 27 1 0 4.597943 -0.978290 6.279363 28 35 0 5.359900 -0.110273 8.684983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533556 0.000000 3 C 2.577514 1.464072 0.000000 4 C 2.984312 2.537053 1.415479 0.000000 5 C 4.363276 3.798015 2.440379 1.379221 0.000000 6 C 5.281623 4.345104 2.881710 2.461434 1.435825 7 O 6.530007 5.636124 4.172330 3.621010 2.356911 8 C 5.024159 3.769232 2.446690 2.793141 2.432068 9 C 3.875307 2.486425 1.413778 2.411614 2.781432 10 H 4.179320 2.654395 2.144025 3.389811 3.868143 11 H 5.979172 4.624535 3.423484 3.878923 3.422225 12 H 4.998432 4.686361 3.429612 2.152058 1.087214 13 H 2.617393 2.778064 2.171916 1.088369 2.126758 14 O 2.382028 1.234326 2.374505 3.664097 4.814233 15 H 1.092429 2.143656 3.469022 4.054517 5.432926 16 H 1.096898 2.187609 2.884640 2.961654 4.271414 17 H 1.096933 2.187954 2.885118 2.961466 4.271461 18 C 8.107480 6.971605 5.571456 5.394857 4.286654 19 C 9.026917 8.048465 6.597645 6.134849 4.848896 20 C 9.705078 8.761997 7.333416 6.841968 5.572294 21 H 10.781054 9.808483 8.381873 7.918192 6.641836 22 H 9.622305 8.825601 7.400820 6.730718 5.432785 23 H 9.425341 8.412221 7.038600 6.698799 5.543176 24 H 9.897440 8.884861 7.447472 7.030551 5.759116 25 H 8.577476 7.735637 6.271773 5.617837 4.268819 26 H 7.880764 6.687485 5.339835 5.302891 4.316785 27 H 7.864692 6.686744 5.335285 5.274220 4.278326 28 Br 10.219513 8.933363 7.642609 7.701842 6.692804 6 7 8 9 10 6 C 0.000000 7 O 1.291632 0.000000 8 C 1.434546 2.415592 0.000000 9 C 2.454682 3.655472 1.380337 0.000000 10 H 3.440782 4.553056 2.144985 1.086905 0.000000 11 H 2.177350 2.696046 1.085818 2.138216 2.467722 12 H 2.159091 2.569930 3.410821 3.868482 4.955272 13 H 3.435052 4.482267 3.881419 3.406354 4.297724 14 O 5.101865 6.378193 4.220830 2.840707 2.499986 15 H 6.279644 7.547239 5.881074 4.628685 4.716302 16 H 5.311634 6.501901 5.233811 4.219436 4.652522 17 H 5.312296 6.502710 5.234984 4.220504 4.653842 18 C 2.937062 2.043717 3.233314 4.607099 5.171585 19 C 3.747536 2.513912 4.460664 5.833559 6.525076 20 C 4.568823 3.406917 5.275221 6.602847 7.277312 21 H 5.607562 4.424951 6.247276 7.591942 8.211753 22 H 4.673604 3.526611 5.596220 6.860813 7.639675 23 H 4.471520 3.507581 4.961162 6.228291 6.811161 24 H 4.637304 3.439229 5.246813 6.619409 7.242672 25 H 3.394358 2.104345 4.388840 5.706807 6.524848 26 H 2.947152 2.331985 2.990544 4.299554 4.777504 27 H 2.929836 2.302656 3.016601 4.320207 4.816559 28 Br 5.292288 4.498017 5.197692 6.455100 6.705250 11 12 13 14 15 11 H 0.000000 12 H 4.314200 0.000000 13 H 4.967224 2.460885 0.000000 14 O 4.863944 5.779087 4.007432 0.000000 15 H 6.765934 6.090166 3.703036 2.462850 0.000000 16 H 6.228958 4.774547 2.410004 3.113063 1.784717 17 H 6.230382 4.774327 2.408985 3.113660 1.784741 18 C 2.733183 4.613093 6.364677 7.444609 9.040376 19 C 4.159236 4.836545 6.973940 8.662228 10.025880 20 C 4.975627 5.487833 7.633981 9.378531 10.701672 21 H 5.843881 6.538368 8.715778 10.386735 11.771800 22 H 5.495528 5.161981 7.402860 9.553505 10.649979 23 H 4.585747 5.617247 7.540711 8.941466 10.375475 24 H 4.829416 5.740903 7.876175 9.450069 10.883652 25 H 4.333963 4.079236 6.358658 8.470734 9.614473 26 H 2.396319 4.766609 6.304672 7.085205 8.773473 27 H 2.465576 4.711042 6.266266 7.100137 8.762884 28 Br 4.327726 7.066546 8.719834 9.170401 11.065185 16 17 18 19 20 16 H 0.000000 17 H 1.765541 0.000000 18 C 8.181931 8.172656 0.000000 19 C 8.995119 9.001054 1.516458 0.000000 20 C 9.520632 9.794535 2.575211 1.585402 0.000000 21 H 10.610639 10.864303 3.309766 2.234227 1.093996 22 H 9.335438 9.680492 3.311299 2.224152 1.094483 23 H 9.221384 9.634932 2.596244 2.237256 1.094448 24 H 9.932002 9.823982 2.133825 1.085547 2.168869 25 H 8.498919 8.475127 2.069796 1.009187 2.034618 26 H 7.897298 8.088631 1.077350 2.252932 2.707787 27 H 8.078816 7.859600 1.076865 2.269001 3.581180 28 Br 10.375181 10.349538 2.454556 2.921598 3.446840 21 22 23 24 25 21 H 0.000000 22 H 1.772191 0.000000 23 H 1.753132 1.766052 0.000000 24 H 2.308858 2.906176 2.916976 0.000000 25 H 2.819972 2.168826 2.763319 1.804781 0.000000 26 H 3.495420 3.430203 2.278870 2.979768 2.785312 27 H 4.234311 4.288722 3.667331 2.581064 2.667048 28 Br 3.440014 4.523471 3.369081 2.611588 3.893564 26 27 28 26 H 0.000000 27 H 1.858280 0.000000 28 Br 2.674710 2.668528 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.086691 0.175310 -0.003936 2 6 0 -4.873632 -0.752175 0.137670 3 6 0 -3.533246 -0.175392 0.018530 4 6 0 -3.291742 1.198339 -0.222549 5 6 0 -2.011636 1.700809 -0.327916 6 6 0 -0.853524 0.861877 -0.199219 7 8 0 0.323613 1.382779 -0.305632 8 6 0 -1.112218 -0.527810 0.045259 9 6 0 -2.400836 -1.011983 0.147107 10 1 0 -2.576809 -2.068415 0.332435 11 1 0 -0.271519 -1.206826 0.150913 12 1 0 -1.837534 2.757892 -0.513109 13 1 0 -4.130517 1.883690 -0.328844 14 8 0 -5.074031 -1.951876 0.347711 15 1 0 -6.992000 -0.424809 0.112997 16 1 0 -6.077581 0.966627 0.755617 17 1 0 -6.103904 0.667345 -0.984174 18 6 0 2.018500 0.247437 -0.182591 19 6 0 2.833744 1.516522 -0.338945 20 6 0 3.375968 2.055790 1.049825 21 1 0 4.469363 2.083077 1.073690 22 1 0 3.005330 3.066585 1.246841 23 1 0 3.063180 1.420666 1.884450 24 1 0 3.699159 1.307654 -0.960108 25 1 0 2.210717 2.264544 -0.604950 26 1 0 1.748048 -0.093856 0.802831 27 1 0 1.693820 -0.315274 -1.041414 28 35 0 4.049013 -1.128242 -0.085806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1840842 0.1494524 0.1350578 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1077.8688265174 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.51D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005064 -0.000601 0.000981 Ang= -0.60 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.79028475 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014664 -0.000011064 -0.000022251 2 6 -0.000052279 0.000035077 0.000014684 3 6 0.000055148 -0.000017736 0.000021446 4 6 -0.000058134 -0.000004881 -0.000045310 5 6 0.000079417 -0.000057467 0.000081868 6 6 0.000858566 0.000346310 -0.001294624 7 8 -0.008247321 0.001238671 -0.001272899 8 6 0.000002487 -0.000072001 0.000090607 9 6 -0.000007213 0.000001562 0.000005387 10 1 0.000003946 0.000003609 0.000016247 11 1 0.000064327 -0.000017342 0.000071995 12 1 -0.000001861 -0.000004877 -0.000012004 13 1 0.000019269 -0.000002086 0.000012302 14 8 0.000028503 -0.000010800 -0.000028280 15 1 0.000000207 -0.000006608 -0.000003620 16 1 -0.000010866 0.000005358 0.000007446 17 1 -0.000004903 0.000006254 -0.000002486 18 6 0.014559712 -0.001335856 0.001016820 19 6 -0.008604837 0.049693931 0.059567483 20 6 -0.006034779 -0.007363873 0.006796725 21 1 0.000125810 -0.000430540 0.000607589 22 1 0.000552659 -0.000190549 -0.001163571 23 1 -0.000677226 -0.000073900 -0.000105710 24 1 0.003041627 -0.009203164 -0.009144948 25 1 0.014593985 -0.032386467 -0.061400267 26 1 -0.002798202 -0.001673881 -0.000694845 27 1 -0.000397614 0.000220437 0.000445019 28 35 -0.007105092 0.001311883 0.006435199 ------------------------------------------------------------------- Cartesian Forces: Max 0.061400267 RMS 0.011869598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061074270 RMS 0.005343688 Search for a saddle point. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00184 0.00322 0.00713 0.00765 0.01246 Eigenvalues --- 0.01609 0.01638 0.01660 0.01770 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02171 0.02173 Eigenvalues --- 0.02430 0.03268 0.03767 0.04121 0.04975 Eigenvalues --- 0.05457 0.05718 0.05721 0.06166 0.06569 Eigenvalues --- 0.06953 0.07241 0.07675 0.08138 0.08869 Eigenvalues --- 0.09730 0.11227 0.12794 0.14807 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.20444 Eigenvalues --- 0.22000 0.22921 0.23997 0.24986 0.25000 Eigenvalues --- 0.25000 0.25000 0.26064 0.28658 0.29094 Eigenvalues --- 0.32565 0.34019 0.34019 0.34530 0.34812 Eigenvalues --- 0.34813 0.34813 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36667 0.38220 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70054 0.81521 0.89218 Eigenvectors required to have negative eigenvalues: D66 D68 D67 D69 D71 1 -0.35205 -0.34971 -0.33725 -0.33436 -0.33203 D70 D63 D65 D64 R30 1 -0.31956 -0.31808 -0.31574 -0.30328 0.05557 RFO step: Lambda0=1.842709835D-03 Lambda=-1.31928577D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07030538 RMS(Int)= 0.01028284 Iteration 2 RMS(Cart)= 0.01056464 RMS(Int)= 0.00095691 Iteration 3 RMS(Cart)= 0.00021247 RMS(Int)= 0.00093536 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00093536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 0.00002 0.00000 0.00001 0.00001 2.89801 R2 2.06439 0.00000 0.00000 -0.00001 -0.00001 2.06438 R3 2.07284 0.00000 0.00000 -0.00001 -0.00001 2.07282 R4 2.07290 -0.00001 0.00000 -0.00001 -0.00001 2.07289 R5 2.76670 0.00004 0.00000 0.00010 0.00010 2.76679 R6 2.33254 -0.00004 0.00000 -0.00004 -0.00004 2.33249 R7 2.67487 0.00002 0.00000 -0.00003 -0.00003 2.67484 R8 2.67165 0.00007 0.00000 0.00004 0.00005 2.67170 R9 2.60635 0.00002 0.00000 0.00003 0.00003 2.60638 R10 2.05672 -0.00001 0.00000 -0.00002 -0.00002 2.05670 R11 2.71332 -0.00009 0.00000 -0.00025 -0.00025 2.71307 R12 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R13 2.44083 -0.00040 0.00000 -0.00015 -0.00015 2.44068 R14 2.71090 -0.00003 0.00000 -0.00024 -0.00024 2.71066 R15 3.86207 0.00743 0.00000 0.02862 0.02809 3.89016 R16 3.97663 0.00218 0.00000 0.02043 0.01994 3.99657 R17 2.60846 0.00000 0.00000 0.00002 0.00002 2.60848 R18 2.05190 0.00007 0.00000 0.00012 0.00012 2.05202 R19 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 R20 2.86569 -0.00610 0.00000 -0.00148 -0.00035 2.86534 R21 2.03590 -0.00007 0.00000 0.00036 0.00036 2.03625 R22 2.03498 0.00002 0.00000 0.00013 0.00013 2.03511 R23 4.63844 0.00176 0.00000 0.03934 0.03900 4.67744 R24 2.99598 -0.00894 0.00000 -0.01656 -0.01656 2.97941 R25 2.05139 0.00116 0.00000 0.00280 0.00309 2.05447 R26 1.90709 0.06107 0.00000 0.05910 0.05960 1.96669 R27 2.06735 0.00053 0.00000 0.00176 0.00176 2.06912 R28 2.06827 0.00117 0.00000 0.00280 0.00280 2.07107 R29 2.06821 0.00042 0.00000 0.00243 0.00243 2.07063 R30 4.93519 0.00630 0.00000 0.08852 0.08868 5.02387 A1 1.88956 0.00000 0.00000 0.00004 0.00004 1.88961 A2 1.94528 -0.00001 0.00000 -0.00009 -0.00009 1.94519 A3 1.94573 0.00001 0.00000 0.00001 0.00001 1.94574 A4 1.90611 0.00000 0.00000 0.00001 0.00001 1.90612 A5 1.90610 -0.00001 0.00000 0.00002 0.00002 1.90613 A6 1.87059 0.00001 0.00000 0.00001 0.00001 1.87060 A7 2.06964 -0.00001 0.00000 -0.00005 -0.00005 2.06958 A8 2.06589 -0.00001 0.00000 0.00008 0.00007 2.06597 A9 2.14766 0.00002 0.00000 -0.00002 -0.00002 2.14763 A10 2.15604 -0.00005 0.00000 -0.00021 -0.00021 2.15583 A11 2.08609 0.00002 0.00000 0.00008 0.00008 2.08617 A12 2.04106 0.00004 0.00000 0.00013 0.00013 2.04119 A13 2.12344 -0.00001 0.00000 -0.00006 -0.00006 2.12337 A14 2.09010 0.00003 0.00000 0.00004 0.00004 2.09014 A15 2.06965 -0.00001 0.00000 0.00003 0.00003 2.06967 A16 2.12811 -0.00007 0.00000 -0.00020 -0.00020 2.12791 A17 2.11281 0.00002 0.00000 0.00004 0.00005 2.11285 A18 2.04227 0.00005 0.00000 0.00015 0.00015 2.04242 A19 2.08526 0.00016 0.00000 0.00031 0.00031 2.08557 A20 2.02176 0.00014 0.00000 0.00041 0.00041 2.02217 A21 2.17616 -0.00031 0.00000 -0.00072 -0.00072 2.17544 A22 2.12563 -0.00263 0.00000 0.00531 0.00605 2.13168 A23 1.04447 0.00826 0.00000 -0.00290 -0.00438 1.04009 A24 2.11849 -0.00007 0.00000 -0.00020 -0.00020 2.11829 A25 2.07459 -0.00003 0.00000 -0.00026 -0.00026 2.07434 A26 2.09010 0.00010 0.00000 0.00046 0.00046 2.09056 A27 2.13351 -0.00003 0.00000 -0.00008 -0.00008 2.13343 A28 2.04989 0.00003 0.00000 0.00011 0.00011 2.05000 A29 2.09978 0.00000 0.00000 -0.00003 -0.00003 2.09975 A30 1.54552 0.00704 0.00000 0.00905 0.00968 1.55520 A31 1.59366 -0.00215 0.00000 -0.00891 -0.00893 1.58473 A32 1.56303 -0.00422 0.00000 -0.00258 -0.00313 1.55989 A33 2.08791 -0.00045 0.00000 0.00993 0.00951 2.09742 A34 2.11433 0.00169 0.00000 -0.00017 0.00028 2.11461 A35 1.59918 0.00164 0.00000 0.01619 0.01607 1.61525 A36 2.08087 -0.00124 0.00000 -0.00979 -0.00982 2.07105 A37 1.56485 -0.00116 0.00000 -0.00516 -0.00502 1.55983 A38 1.55879 -0.00122 0.00000 -0.00904 -0.00931 1.54948 A39 1.95865 -0.00200 0.00000 -0.00600 -0.00642 1.95224 A40 1.90346 0.00079 0.00000 -0.04247 -0.04542 1.85804 A41 1.89187 -0.00435 0.00000 -0.02017 -0.02490 1.86697 A42 1.86924 0.00055 0.00000 0.01329 0.01460 1.88384 A43 1.76187 0.00802 0.00000 0.15191 0.15239 1.91426 A44 2.07596 -0.00266 0.00000 -0.08192 -0.08684 1.98912 A45 1.94918 -0.00047 0.00000 -0.01094 -0.01096 1.93822 A46 1.93478 -0.00055 0.00000 -0.00331 -0.00334 1.93144 A47 1.95291 -0.00052 0.00000 0.00797 0.00798 1.96088 A48 1.88756 0.00056 0.00000 0.00002 -0.00004 1.88752 A49 1.85822 0.00053 0.00000 0.00302 0.00305 1.86126 A50 1.87747 0.00055 0.00000 0.00376 0.00375 1.88122 A51 1.66564 -0.00233 0.00000 -0.00642 -0.00657 1.65906 A52 1.77782 -0.01168 0.00000 -0.00617 -0.00493 1.77289 A53 0.86745 -0.00163 0.00000 -0.02641 -0.02693 0.84052 A54 3.17010 0.00563 0.00000 0.00240 0.00167 3.17177 A55 3.14469 0.00868 0.00000 0.02524 0.02575 3.17045 A56 3.07529 -0.00244 0.00000 -0.00284 -0.00340 3.07188 A57 3.16283 0.00112 0.00000 -0.00168 -0.00102 3.16180 D1 -3.14137 -0.00001 0.00000 0.00005 0.00005 -3.14132 D2 -0.00034 0.00000 0.00000 -0.00078 -0.00078 -0.00112 D3 -1.04462 -0.00002 0.00000 0.00003 0.00003 -1.04459 D4 2.09641 -0.00001 0.00000 -0.00080 -0.00080 2.09561 D5 1.04480 -0.00001 0.00000 -0.00001 -0.00001 1.04479 D6 -2.09736 0.00000 0.00000 -0.00084 -0.00084 -2.09820 D7 -0.00092 0.00000 0.00000 -0.00131 -0.00130 -0.00222 D8 3.14046 -0.00002 0.00000 -0.00127 -0.00127 3.13919 D9 3.14126 -0.00001 0.00000 -0.00044 -0.00043 3.14083 D10 -0.00054 -0.00003 0.00000 -0.00040 -0.00040 -0.00094 D11 3.14155 0.00001 0.00000 0.00016 0.00016 -3.14147 D12 0.00011 0.00001 0.00000 0.00008 0.00009 0.00020 D13 0.00017 0.00002 0.00000 0.00012 0.00013 0.00030 D14 -3.14127 0.00003 0.00000 0.00005 0.00005 -3.14122 D15 -3.14116 0.00000 0.00000 0.00005 0.00005 -3.14111 D16 0.00013 -0.00001 0.00000 -0.00006 -0.00006 0.00007 D17 0.00023 -0.00002 0.00000 0.00008 0.00008 0.00031 D18 3.14152 -0.00003 0.00000 -0.00002 -0.00003 3.14149 D19 -0.00024 0.00004 0.00000 -0.00025 -0.00024 -0.00049 D20 -3.14144 0.00002 0.00000 -0.00031 -0.00031 3.14144 D21 3.14120 0.00003 0.00000 -0.00018 -0.00017 3.14103 D22 0.00001 0.00001 0.00000 -0.00024 -0.00023 -0.00022 D23 -3.14101 0.00010 0.00000 -0.00189 -0.00187 3.14031 D24 -0.00007 -0.00010 0.00000 0.00017 0.00015 0.00008 D25 0.00020 0.00012 0.00000 -0.00184 -0.00181 -0.00160 D26 3.14114 -0.00008 0.00000 0.00023 0.00021 3.14135 D27 -3.11360 0.00075 0.00000 0.00567 0.00567 -3.10793 D28 0.02871 0.00097 0.00000 0.00341 0.00347 0.03218 D29 0.00046 0.00011 0.00000 0.00003 0.00006 0.00052 D30 -3.14149 0.00008 0.00000 -0.00017 -0.00015 3.14155 D31 3.14136 -0.00011 0.00000 0.00222 0.00219 -3.13964 D32 -0.00059 -0.00014 0.00000 0.00202 0.00198 0.00139 D33 3.00634 -0.00018 0.00000 -0.05971 -0.05960 2.94674 D34 -0.17868 -0.00170 0.00000 -0.06373 -0.06391 -0.24258 D35 -3.10868 0.00154 0.00000 0.04198 0.04242 -3.06625 D36 -1.02110 0.00121 0.00000 0.05217 0.05214 -0.96896 D37 1.05974 -0.00013 0.00000 0.04229 0.04227 1.10201 D38 0.09922 0.00397 0.00000 0.04482 0.04583 0.14505 D39 2.18680 0.00364 0.00000 0.05501 0.05555 2.24234 D40 -2.01555 0.00230 0.00000 0.04512 0.04568 -1.96987 D41 -0.15264 -0.00053 0.00000 -0.06425 -0.06398 -0.21662 D42 2.85931 0.00133 0.00000 0.00618 0.00649 2.86580 D43 -0.21557 0.00370 0.00000 0.00852 0.00939 -0.20618 D44 -0.00056 -0.00005 0.00000 -0.00016 -0.00017 -0.00073 D45 3.14135 -0.00004 0.00000 -0.00005 -0.00006 3.14128 D46 3.14140 -0.00002 0.00000 0.00004 0.00003 3.14143 D47 0.00012 -0.00001 0.00000 0.00015 0.00014 0.00026 D48 1.74124 0.00386 0.00000 0.08730 0.08711 1.82835 D49 -2.47368 0.00383 0.00000 0.07242 0.07267 -2.40101 D50 -0.18935 -0.00226 0.00000 -0.07972 -0.07870 -0.26805 D51 0.15851 0.00232 0.00000 0.09259 0.09199 0.25051 D52 2.22678 0.00229 0.00000 0.07771 0.07756 2.30433 D53 -1.77208 -0.00380 0.00000 -0.07443 -0.07382 -1.84590 D54 -2.99551 0.00312 0.00000 0.08977 0.08929 -2.90621 D55 -0.92724 0.00308 0.00000 0.07488 0.07486 -0.85239 D56 1.35709 -0.00300 0.00000 -0.07725 -0.07652 1.28057 D57 -1.42159 0.00274 0.00000 0.08898 0.08813 -1.33345 D58 0.64668 0.00270 0.00000 0.07410 0.07370 0.72038 D59 2.93101 -0.00338 0.00000 -0.07804 -0.07768 2.85333 D60 -0.31560 -0.00130 0.00000 -0.03874 -0.03906 -0.35466 D61 -2.40356 -0.00083 0.00000 -0.04868 -0.04857 -2.45213 D62 1.79862 0.00037 0.00000 -0.03909 -0.03904 1.75958 D63 2.07583 0.00043 0.00000 0.19851 0.19731 2.27314 D64 -2.10121 0.00045 0.00000 0.18884 0.18768 -1.91353 D65 -0.00537 0.00043 0.00000 0.19671 0.19554 0.19018 D66 -0.01253 0.00028 0.00000 0.24566 0.24736 0.23483 D67 2.09363 0.00030 0.00000 0.23599 0.23773 2.33135 D68 -2.09372 0.00028 0.00000 0.24386 0.24559 -1.84813 D69 -2.19621 -0.00105 0.00000 0.25525 0.25467 -1.94154 D70 -0.09006 -0.00103 0.00000 0.24557 0.24504 0.15498 D71 2.00579 -0.00105 0.00000 0.25344 0.25290 2.25869 D72 -0.60485 -0.00167 0.00000 -0.06057 -0.05877 -0.66362 D73 1.51859 -0.00330 0.00000 -0.08428 -0.08364 1.43495 D74 -2.78535 0.00584 0.00000 0.07272 0.06800 -2.71735 D75 0.18783 0.00207 0.00000 0.07929 0.07843 0.26626 D76 -1.87260 0.00219 0.00000 0.02114 0.01830 -1.85429 D77 2.37392 -0.00292 0.00000 -0.06369 -0.05907 2.31485 D78 0.45046 0.00049 0.00000 0.05595 0.05676 0.50722 Item Value Threshold Converged? Maximum Force 0.061074 0.000450 NO RMS Force 0.005344 0.000300 NO Maximum Displacement 0.618329 0.001800 NO RMS Displacement 0.075547 0.001200 NO Predicted change in Energy=-6.320255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106369 -0.013794 0.035296 2 6 0 -0.051765 0.044550 1.566772 3 6 0 1.257026 0.016975 2.222490 4 6 0 2.482412 -0.063596 1.518594 5 6 0 3.694691 -0.087201 2.175946 6 6 0 3.783015 -0.030968 3.607816 7 8 0 4.943117 -0.057593 4.174880 8 6 0 2.534338 0.050960 4.308995 9 6 0 1.330894 0.072720 3.633260 10 1 0 0.394764 0.134830 4.182041 11 1 0 2.544590 0.095912 5.393897 12 1 0 4.630146 -0.149395 1.625409 13 1 0 2.478764 -0.108439 0.431167 14 8 0 -1.115270 0.114172 2.189356 15 1 0 -1.154402 0.017206 -0.271389 16 1 0 0.427387 0.830695 -0.417598 17 1 0 0.355030 -0.932004 -0.348441 18 6 0 5.162134 -0.040018 6.221703 19 6 0 6.665470 0.028927 6.036460 20 6 0 7.227342 1.472594 6.329562 21 1 0 8.079442 1.431150 7.015915 22 1 0 7.558836 1.954146 5.402546 23 1 0 6.479854 2.123816 6.796253 24 1 0 7.097177 -0.652682 6.765156 25 1 0 6.861846 -0.229493 5.047639 26 1 0 4.582875 0.865932 6.291007 27 1 0 4.649808 -0.985898 6.272839 28 35 0 5.356688 -0.072073 8.689032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533560 0.000000 3 C 2.577520 1.464123 0.000000 4 C 2.984031 2.536941 1.415462 0.000000 5 C 4.363007 3.797944 2.440334 1.379235 0.000000 6 C 5.281146 4.344778 2.881328 2.461195 1.435693 7 O 6.529577 5.635734 4.171889 3.620906 2.356943 8 C 5.024144 3.769317 2.446668 2.793234 2.432160 9 C 3.875378 2.486546 1.413802 2.411719 2.781523 10 H 4.179560 2.654651 2.144115 3.389927 3.868234 11 H 5.979484 4.624995 3.423723 3.879083 3.422203 12 H 4.998142 4.686293 3.429595 2.152099 1.087215 13 H 2.616980 2.777873 2.171913 1.088357 2.126778 14 O 2.382065 1.234302 2.374517 3.663992 4.814193 15 H 1.092424 2.143687 3.469065 4.054255 5.432683 16 H 1.096891 2.187541 2.884528 2.961709 4.271332 17 H 1.096928 2.187962 2.885106 2.960693 4.270779 18 C 8.125851 6.990013 5.589887 5.413013 4.303925 19 C 9.048404 8.068432 6.617990 6.157731 4.872637 20 C 9.778060 8.815264 7.391316 6.929622 5.671430 21 H 10.854695 9.885966 8.457079 7.986335 6.704978 22 H 9.562193 8.733897 7.319713 6.702719 5.432280 23 H 9.677720 8.621651 7.255069 6.972661 5.830349 24 H 9.878780 8.866606 7.429107 7.012097 5.740865 25 H 8.586392 7.745292 6.281419 5.626822 4.277586 26 H 7.867456 6.668804 5.323048 5.296404 4.316371 27 H 7.903996 6.731543 5.377923 5.305760 4.301678 28 Br 10.234038 8.943799 7.657110 7.725071 6.721812 6 7 8 9 10 6 C 0.000000 7 O 1.291552 0.000000 8 C 1.434419 2.414951 0.000000 9 C 2.454444 3.654926 1.380350 0.000000 10 H 3.440562 4.552427 2.144977 1.086903 0.000000 11 H 2.177127 2.694902 1.085882 2.138560 2.468170 12 H 2.159073 2.570249 3.410893 3.868574 4.955362 13 H 3.434846 4.482299 3.881500 3.406438 4.297824 14 O 5.101597 6.377763 4.220960 2.840827 2.500285 15 H 6.279222 7.546829 5.881144 4.628829 4.716650 16 H 5.310994 6.501670 5.233345 4.219040 4.652093 17 H 5.311771 6.501966 5.235198 4.220867 4.654565 18 C 2.955412 2.058583 3.251469 4.625057 5.188315 19 C 3.769675 2.537611 4.477821 5.851068 6.540019 20 C 4.640258 3.493110 5.303587 6.633083 7.285986 21 H 5.675580 4.486019 6.323015 7.670110 8.292500 22 H 4.628019 3.520830 5.483024 6.742210 7.491560 23 H 4.699167 3.740549 5.103948 6.381482 6.915092 24 H 4.619416 3.421059 5.229469 6.601894 7.225995 25 H 3.404659 2.114895 4.399043 5.716925 6.534917 26 H 2.940021 2.336807 2.964635 4.274130 4.745790 27 H 2.960670 2.312836 3.067079 4.370725 4.871638 28 Br 5.319482 4.533081 5.212056 6.464427 6.706449 11 12 13 14 15 11 H 0.000000 12 H 4.314073 0.000000 13 H 4.967372 2.460962 0.000000 14 O 4.864565 5.779041 4.007226 0.000000 15 H 6.766402 6.089876 3.702603 2.462965 0.000000 16 H 6.228638 4.774686 2.410502 3.112781 1.784712 17 H 6.230989 4.773382 2.407549 3.113949 1.784747 18 C 2.748687 4.628272 6.382434 7.462534 9.058816 19 C 4.171214 4.861247 6.997620 8.680288 10.046865 20 C 4.969798 5.612962 7.735614 9.412003 10.767745 21 H 5.920167 6.591913 8.780480 10.467704 11.847696 22 H 5.347501 5.221961 7.401081 9.431342 10.576662 23 H 4.643845 5.943613 7.842576 9.107584 10.614670 24 H 4.813190 5.723334 7.857822 9.432407 10.865095 25 H 4.343326 4.086387 6.366936 8.480700 9.623572 26 H 2.356341 4.775033 6.301937 7.060988 8.757952 27 H 2.524835 4.722153 6.293528 7.149903 8.804657 28 Br 4.335208 7.101311 8.745061 9.174242 11.076615 16 17 18 19 20 16 H 0.000000 17 H 1.765538 0.000000 18 C 8.200993 8.189669 0.000000 19 C 9.011736 9.028400 1.516274 0.000000 20 C 9.600812 9.879599 2.562170 1.576637 0.000000 21 H 10.685111 10.930908 3.362408 2.219206 1.094930 22 H 9.273283 9.659116 3.223645 2.215044 1.095965 23 H 9.504954 9.894349 2.597821 2.236135 1.095732 24 H 9.913550 9.804990 2.101211 1.087180 2.173358 25 H 8.508529 8.482326 2.074451 1.040727 2.161947 26 H 7.891432 8.074002 1.077539 2.258888 2.713436 27 H 8.117314 7.892361 1.076932 2.269061 3.562455 28 Br 10.394407 10.364940 2.475195 2.959603 3.384146 21 22 23 24 25 21 H 0.000000 22 H 1.774124 0.000000 23 H 1.756906 1.770708 0.000000 24 H 2.317343 2.977480 2.844468 0.000000 25 H 2.848576 2.319490 2.956626 1.784471 0.000000 26 H 3.615376 3.290884 2.331540 2.975352 2.817735 27 H 4.261065 4.226549 3.646005 2.518537 2.639389 28 Br 3.531627 4.444774 3.109027 2.658517 3.943353 26 27 28 26 H 0.000000 27 H 1.853128 0.000000 28 Br 2.688710 2.678198 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.098722 0.158310 -0.001348 2 6 0 -4.879443 -0.760573 0.142947 3 6 0 -3.542979 -0.175322 0.020471 4 6 0 -3.311142 1.198793 -0.227710 5 6 0 -2.034562 1.709532 -0.336229 6 6 0 -0.870910 0.879167 -0.203477 7 8 0 0.302739 1.406618 -0.315057 8 6 0 -1.119595 -0.510917 0.048281 9 6 0 -2.404812 -1.003490 0.152956 10 1 0 -2.573378 -2.060151 0.343770 11 1 0 -0.273821 -1.183213 0.157016 12 1 0 -1.867782 2.766776 -0.527162 13 1 0 -4.154675 1.877756 -0.337166 14 8 0 -5.071635 -1.960572 0.358739 15 1 0 -6.999973 -0.447268 0.118699 16 1 0 -6.094165 0.952629 0.755096 17 1 0 -6.119939 0.646374 -0.983486 18 6 0 2.023808 0.283322 -0.197184 19 6 0 2.835608 1.560283 -0.294321 20 6 0 3.445836 1.975235 1.098956 21 1 0 4.516008 2.189593 1.011473 22 1 0 2.948819 2.871484 1.487350 23 1 0 3.344632 1.184194 1.850382 24 1 0 3.659724 1.350572 -0.971680 25 1 0 2.191128 2.305107 -0.630468 26 1 0 1.727032 -0.097829 0.766007 27 1 0 1.720447 -0.252664 -1.080629 28 35 0 4.053388 -1.130222 -0.100820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1805615 0.1485960 0.1344626 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1075.7918716052 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006274 -0.000631 0.000038 Ang= -0.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.79850967 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010830 -0.000050116 -0.000013002 2 6 0.000082956 0.000124120 0.000063658 3 6 -0.000053181 -0.000045393 -0.000089968 4 6 -0.000016095 0.000032418 -0.000019928 5 6 -0.000008913 0.000041624 -0.000093594 6 6 0.001283732 -0.000166756 -0.000877769 7 8 -0.007485737 0.000962676 -0.000287808 8 6 -0.000213871 0.000016452 0.000006723 9 6 0.000050820 0.000056925 0.000118951 10 1 -0.000008755 -0.000009884 0.000005422 11 1 0.000056342 -0.000128828 0.000075178 12 1 0.000002030 -0.000015066 -0.000005534 13 1 0.000024887 -0.000018026 -0.000005804 14 8 -0.000047711 -0.000035489 -0.000017092 15 1 -0.000007426 -0.000008213 -0.000004403 16 1 -0.000010877 0.000009929 0.000003760 17 1 -0.000011958 0.000005445 -0.000013476 18 6 0.010584322 0.000548630 -0.000469970 19 6 -0.009832088 0.030792583 0.043242334 20 6 -0.002476580 -0.009016656 -0.004499190 21 1 0.000254178 -0.000251006 -0.000562070 22 1 0.000174890 0.000415057 -0.000576315 23 1 0.000022090 -0.003126405 0.000283806 24 1 0.004256152 -0.005553242 -0.005662088 25 1 0.011895124 -0.014038753 -0.034053584 26 1 -0.001869006 -0.001309478 -0.000372655 27 1 -0.000262553 0.000047237 -0.000066974 28 35 -0.006393601 0.000720214 0.003891390 ------------------------------------------------------------------- Cartesian Forces: Max 0.043242334 RMS 0.007595941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034269332 RMS 0.003168319 Search for a saddle point. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00149 0.00322 0.00713 0.00775 0.01246 Eigenvalues --- 0.01611 0.01638 0.01662 0.01771 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02171 0.02173 Eigenvalues --- 0.02383 0.03165 0.03745 0.04240 0.04951 Eigenvalues --- 0.05442 0.05718 0.05724 0.06155 0.06570 Eigenvalues --- 0.06953 0.07241 0.07631 0.08127 0.08835 Eigenvalues --- 0.09587 0.11187 0.12431 0.14691 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16057 0.20434 Eigenvalues --- 0.22000 0.22921 0.23997 0.24985 0.25000 Eigenvalues --- 0.25000 0.25000 0.25981 0.28581 0.29094 Eigenvalues --- 0.32498 0.34019 0.34019 0.34530 0.34811 Eigenvalues --- 0.34813 0.34814 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36667 0.38220 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70053 0.80224 0.89218 Eigenvectors required to have negative eigenvalues: D65 D71 D63 D68 D69 1 -0.34554 -0.34053 -0.33514 -0.33482 -0.33013 D64 D66 D70 D67 R30 1 -0.32877 -0.32443 -0.32376 -0.31806 -0.04198 RFO step: Lambda0=1.956547864D-03 Lambda=-5.47104091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05505094 RMS(Int)= 0.01547183 Iteration 2 RMS(Cart)= 0.01663935 RMS(Int)= 0.00055707 Iteration 3 RMS(Cart)= 0.00053032 RMS(Int)= 0.00021809 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 0.00003 0.00000 0.00013 0.00013 2.89813 R2 2.06438 0.00001 0.00000 0.00002 0.00002 2.06440 R3 2.07282 0.00000 0.00000 0.00000 0.00000 2.07283 R4 2.07289 0.00000 0.00000 -0.00002 -0.00002 2.07288 R5 2.76679 -0.00002 0.00000 0.00000 0.00000 2.76679 R6 2.33249 0.00003 0.00000 0.00001 0.00001 2.33250 R7 2.67484 0.00006 0.00000 0.00018 0.00018 2.67501 R8 2.67170 0.00012 0.00000 0.00026 0.00026 2.67195 R9 2.60638 0.00002 0.00000 0.00003 0.00003 2.60641 R10 2.05670 0.00001 0.00000 -0.00002 -0.00002 2.05668 R11 2.71307 0.00009 0.00000 0.00005 0.00005 2.71311 R12 2.05454 0.00001 0.00000 0.00002 0.00002 2.05456 R13 2.44068 -0.00064 0.00000 -0.00097 -0.00097 2.43971 R14 2.71066 0.00013 0.00000 0.00031 0.00031 2.71097 R15 3.89016 0.00387 0.00000 0.01185 0.01175 3.90190 R16 3.99657 0.00265 0.00000 0.05043 0.05030 4.04687 R17 2.60848 -0.00005 0.00000 -0.00006 -0.00006 2.60843 R18 2.05202 0.00007 0.00000 0.00021 0.00021 2.05223 R19 2.05395 0.00001 0.00000 0.00003 0.00003 2.05398 R20 2.86534 -0.00392 0.00000 0.00225 0.00268 2.86803 R21 2.03625 -0.00012 0.00000 -0.00090 -0.00090 2.03535 R22 2.03511 0.00008 0.00000 -0.00010 -0.00010 2.03500 R23 4.67744 0.00013 0.00000 0.01828 0.01840 4.69584 R24 2.97941 -0.01267 0.00000 -0.04077 -0.04077 2.93864 R25 2.05447 0.00184 0.00000 0.00300 0.00317 2.05765 R26 1.96669 0.03427 0.00000 0.04475 0.04485 2.01154 R27 2.06912 -0.00015 0.00000 -0.00023 -0.00023 2.06889 R28 2.07107 0.00072 0.00000 0.00191 0.00191 2.07298 R29 2.07063 -0.00175 0.00000 -0.00285 -0.00285 2.06779 R30 5.02387 0.00539 0.00000 0.11183 0.11157 5.13544 A1 1.88961 0.00000 0.00000 -0.00006 -0.00006 1.88954 A2 1.94519 -0.00001 0.00000 0.00000 0.00000 1.94519 A3 1.94574 0.00003 0.00000 0.00017 0.00017 1.94591 A4 1.90612 0.00000 0.00000 -0.00007 -0.00007 1.90605 A5 1.90613 -0.00002 0.00000 -0.00013 -0.00013 1.90600 A6 1.87060 0.00000 0.00000 0.00008 0.00008 1.87068 A7 2.06958 0.00001 0.00000 0.00005 0.00005 2.06963 A8 2.06597 -0.00005 0.00000 -0.00021 -0.00021 2.06576 A9 2.14763 0.00004 0.00000 0.00016 0.00016 2.14780 A10 2.15583 -0.00001 0.00000 -0.00008 -0.00008 2.15575 A11 2.08617 -0.00001 0.00000 -0.00002 -0.00002 2.08614 A12 2.04119 0.00002 0.00000 0.00010 0.00010 2.04129 A13 2.12337 0.00001 0.00000 0.00006 0.00006 2.12343 A14 2.09014 0.00002 0.00000 0.00020 0.00020 2.09034 A15 2.06967 -0.00003 0.00000 -0.00025 -0.00025 2.06942 A16 2.12791 -0.00003 0.00000 -0.00023 -0.00023 2.12768 A17 2.11285 0.00001 0.00000 0.00008 0.00008 2.11293 A18 2.04242 0.00002 0.00000 0.00015 0.00015 2.04257 A19 2.08557 0.00014 0.00000 0.00062 0.00062 2.08619 A20 2.02217 0.00001 0.00000 0.00029 0.00029 2.02246 A21 2.17544 -0.00016 0.00000 -0.00091 -0.00091 2.17453 A22 2.13168 -0.00079 0.00000 0.00961 0.00974 2.14142 A23 1.04009 0.00445 0.00000 -0.00486 -0.00510 1.03499 A24 2.11829 0.00000 0.00000 -0.00014 -0.00014 2.11815 A25 2.07434 -0.00006 0.00000 -0.00019 -0.00019 2.07415 A26 2.09056 0.00006 0.00000 0.00033 0.00033 2.09089 A27 2.13343 -0.00001 0.00000 -0.00008 -0.00008 2.13336 A28 2.05000 0.00001 0.00000 0.00009 0.00009 2.05010 A29 2.09975 0.00001 0.00000 -0.00002 -0.00002 2.09973 A30 1.55520 0.00429 0.00000 0.01864 0.01872 1.57391 A31 1.58473 -0.00204 0.00000 -0.01346 -0.01365 1.57108 A32 1.55989 -0.00218 0.00000 -0.01450 -0.01458 1.54531 A33 2.09742 -0.00011 0.00000 0.01323 0.01315 2.11057 A34 2.11461 0.00095 0.00000 -0.00182 -0.00167 2.11295 A35 1.61525 0.00209 0.00000 0.02075 0.02093 1.63618 A36 2.07105 -0.00084 0.00000 -0.01154 -0.01166 2.05939 A37 1.55983 -0.00115 0.00000 -0.00246 -0.00291 1.55691 A38 1.54948 -0.00115 0.00000 -0.01016 -0.01013 1.53935 A39 1.95224 0.00197 0.00000 0.02791 0.02752 1.97976 A40 1.85804 -0.00023 0.00000 -0.01403 -0.01522 1.84282 A41 1.86697 -0.00191 0.00000 -0.01372 -0.01453 1.85244 A42 1.88384 0.00093 0.00000 0.03339 0.03373 1.91757 A43 1.91426 -0.00004 0.00000 0.02091 0.02125 1.93551 A44 1.98912 -0.00066 0.00000 -0.05525 -0.05605 1.93308 A45 1.93822 0.00013 0.00000 0.00768 0.00768 1.94590 A46 1.93144 0.00090 0.00000 0.00002 -0.00004 1.93140 A47 1.96088 -0.00337 0.00000 -0.02208 -0.02211 1.93878 A48 1.88752 -0.00018 0.00000 0.00657 0.00653 1.89406 A49 1.86126 0.00119 0.00000 0.00464 0.00466 1.86593 A50 1.88122 0.00147 0.00000 0.00417 0.00408 1.88530 A51 1.65906 -0.00156 0.00000 -0.02110 -0.02056 1.63850 A52 1.77289 -0.00711 0.00000 -0.01113 -0.01072 1.76217 A53 0.84052 -0.00114 0.00000 -0.01713 -0.01738 0.82314 A54 3.17177 0.00366 0.00000 0.00475 0.00464 3.17641 A55 3.17045 0.00639 0.00000 0.03939 0.03965 3.21009 A56 3.07188 -0.00168 0.00000 -0.00866 -0.00880 3.06309 A57 3.16180 0.00001 0.00000 0.00504 0.00501 3.16681 D1 -3.14132 -0.00002 0.00000 -0.00130 -0.00130 3.14057 D2 -0.00112 0.00001 0.00000 -0.00035 -0.00035 -0.00147 D3 -1.04459 -0.00003 0.00000 -0.00142 -0.00142 -1.04601 D4 2.09561 0.00000 0.00000 -0.00047 -0.00047 2.09514 D5 1.04479 -0.00002 0.00000 -0.00120 -0.00120 1.04359 D6 -2.09820 0.00002 0.00000 -0.00025 -0.00025 -2.09844 D7 -0.00222 0.00001 0.00000 0.00002 0.00002 -0.00220 D8 3.13919 0.00001 0.00000 0.00049 0.00049 3.13968 D9 3.14083 -0.00003 0.00000 -0.00098 -0.00098 3.13985 D10 -0.00094 -0.00003 0.00000 -0.00051 -0.00051 -0.00145 D11 -3.14147 0.00002 0.00000 0.00038 0.00038 -3.14109 D12 0.00020 0.00001 0.00000 -0.00011 -0.00011 0.00009 D13 0.00030 0.00002 0.00000 -0.00008 -0.00008 0.00021 D14 -3.14122 0.00001 0.00000 -0.00057 -0.00057 3.14140 D15 -3.14111 -0.00001 0.00000 -0.00023 -0.00023 -3.14134 D16 0.00007 0.00000 0.00000 0.00026 0.00026 0.00033 D17 0.00031 -0.00001 0.00000 0.00021 0.00021 0.00052 D18 3.14149 0.00000 0.00000 0.00070 0.00070 -3.14099 D19 -0.00049 0.00002 0.00000 -0.00053 -0.00053 -0.00102 D20 3.14144 0.00001 0.00000 -0.00031 -0.00031 3.14113 D21 3.14103 0.00003 0.00000 -0.00005 -0.00005 3.14098 D22 -0.00022 0.00002 0.00000 0.00017 0.00017 -0.00006 D23 3.14031 0.00011 0.00000 0.00018 0.00019 3.14050 D24 0.00008 -0.00006 0.00000 0.00097 0.00096 0.00104 D25 -0.00160 0.00011 0.00000 -0.00003 -0.00002 -0.00163 D26 3.14135 -0.00006 0.00000 0.00076 0.00075 -3.14109 D27 -3.10793 -0.00023 0.00000 0.00502 0.00497 -3.10296 D28 0.03218 -0.00004 0.00000 0.00416 0.00412 0.03631 D29 0.00052 0.00007 0.00000 -0.00083 -0.00083 -0.00031 D30 3.14155 0.00000 0.00000 -0.00170 -0.00170 3.13985 D31 -3.13964 -0.00011 0.00000 0.00000 -0.00001 -3.13965 D32 0.00139 -0.00018 0.00000 -0.00087 -0.00088 0.00051 D33 2.94674 0.00032 0.00000 -0.02086 -0.02078 2.92595 D34 -0.24258 -0.00070 0.00000 -0.02743 -0.02741 -0.27000 D35 -3.06625 0.00068 0.00000 0.01045 0.01050 -3.05576 D36 -0.96896 0.00062 0.00000 0.02394 0.02378 -0.94518 D37 1.10201 -0.00023 0.00000 0.01232 0.01236 1.11437 D38 0.14505 0.00236 0.00000 0.01911 0.01929 0.16434 D39 2.24234 0.00231 0.00000 0.03260 0.03257 2.27492 D40 -1.96987 0.00145 0.00000 0.02098 0.02116 -1.94871 D41 -0.21662 0.00088 0.00000 -0.02352 -0.02327 -0.23989 D42 2.86580 0.00049 0.00000 -0.00281 -0.00262 2.86318 D43 -0.20618 0.00210 0.00000 0.00520 0.00546 -0.20072 D44 -0.00073 -0.00004 0.00000 0.00027 0.00027 -0.00046 D45 3.14128 -0.00005 0.00000 -0.00024 -0.00024 3.14105 D46 3.14143 0.00004 0.00000 0.00115 0.00114 -3.14061 D47 0.00026 0.00002 0.00000 0.00064 0.00064 0.00090 D48 1.82835 -0.00051 0.00000 0.00198 0.00208 1.83043 D49 -2.40101 0.00154 0.00000 0.04893 0.04895 -2.35206 D50 -0.26805 -0.00039 0.00000 -0.03122 -0.03101 -0.29906 D51 0.25051 -0.00065 0.00000 0.00686 0.00693 0.25743 D52 2.30433 0.00141 0.00000 0.05381 0.05379 2.35813 D53 -1.84590 -0.00053 0.00000 -0.02633 -0.02616 -1.87206 D54 -2.90621 -0.00049 0.00000 -0.00364 -0.00362 -2.90983 D55 -0.85239 0.00156 0.00000 0.04331 0.04325 -0.80914 D56 1.28057 -0.00038 0.00000 -0.03684 -0.03670 1.24386 D57 -1.33345 -0.00053 0.00000 -0.00306 -0.00293 -1.33638 D58 0.72038 0.00153 0.00000 0.04389 0.04394 0.76432 D59 2.85333 -0.00041 0.00000 -0.03626 -0.03601 2.81732 D60 -0.35466 -0.00098 0.00000 -0.01803 -0.01815 -0.37281 D61 -2.45213 -0.00085 0.00000 -0.03143 -0.03154 -2.48367 D62 1.75958 -0.00007 0.00000 -0.02021 -0.02026 1.73932 D63 2.27314 0.00089 0.00000 -0.26287 -0.26280 2.01033 D64 -1.91353 0.00134 0.00000 -0.24953 -0.24946 -2.16298 D65 0.19018 0.00156 0.00000 -0.25921 -0.25910 -0.06892 D66 0.23483 -0.00051 0.00000 -0.28204 -0.28230 -0.04747 D67 2.33135 -0.00006 0.00000 -0.26870 -0.26896 2.06239 D68 -1.84813 0.00016 0.00000 -0.27838 -0.27860 -2.12673 D69 -1.94154 -0.00028 0.00000 -0.24891 -0.24876 -2.19030 D70 0.15498 0.00017 0.00000 -0.23557 -0.23542 -0.08043 D71 2.25869 0.00038 0.00000 -0.24525 -0.24506 2.01363 D72 -0.66362 -0.00036 0.00000 -0.02257 -0.02168 -0.68530 D73 1.43495 0.00232 0.00000 0.02034 0.02071 1.45566 D74 -2.71735 0.00252 0.00000 0.03486 0.03409 -2.68326 D75 0.26626 0.00010 0.00000 0.02784 0.02728 0.29354 D76 -1.85429 -0.00110 0.00000 -0.00964 -0.00961 -1.86390 D77 2.31485 -0.00183 0.00000 -0.03023 -0.02939 2.28546 D78 0.50722 0.00009 0.00000 0.02513 0.02537 0.53259 Item Value Threshold Converged? Maximum Force 0.034269 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.485128 0.001800 NO RMS Displacement 0.068995 0.001200 NO Predicted change in Energy=-1.455287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121082 -0.017681 0.040187 2 6 0 -0.062525 0.038299 1.571672 3 6 0 1.248170 0.016299 2.223781 4 6 0 2.472056 -0.056760 1.516277 5 6 0 3.686314 -0.075744 2.170156 6 6 0 3.778118 -0.021391 3.601903 7 8 0 4.939010 -0.043217 4.166379 8 6 0 2.530925 0.052324 4.306956 9 6 0 1.325550 0.069387 3.634601 10 1 0 0.390613 0.125054 4.186134 11 1 0 2.544263 0.093903 5.392074 12 1 0 4.620539 -0.132463 1.616923 13 1 0 2.465802 -0.099830 0.428799 14 8 0 -1.124814 0.100361 2.197133 15 1 0 -1.170185 0.007140 -0.263431 16 1 0 0.405859 0.831086 -0.412693 17 1 0 0.344982 -0.932212 -0.346657 18 6 0 5.182497 -0.036911 6.216761 19 6 0 6.687052 0.059841 6.042558 20 6 0 7.254360 1.476502 6.341650 21 1 0 7.917872 1.467239 7.212439 22 1 0 7.815554 1.858553 5.479993 23 1 0 6.449567 2.184295 6.562256 24 1 0 7.109290 -0.662570 6.739301 25 1 0 6.887311 -0.224730 5.036579 26 1 0 4.575160 0.849849 6.286469 27 1 0 4.687404 -0.992622 6.250860 28 35 0 5.310177 -0.102574 8.697540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533626 0.000000 3 C 2.577613 1.464122 0.000000 4 C 2.984080 2.536968 1.415556 0.000000 5 C 4.363073 3.798023 2.440469 1.379253 0.000000 6 C 5.281061 4.344645 2.881194 2.461075 1.435717 7 O 6.529215 5.635113 4.171274 3.620647 2.356950 8 C 5.024277 3.769345 2.446707 2.793431 2.432538 9 C 3.875583 2.486643 1.413938 2.411989 2.781882 10 H 4.179843 2.654858 2.144309 3.390222 3.868609 11 H 5.979901 4.625355 3.424027 3.879397 3.422545 12 H 4.998224 4.686395 3.429763 2.152171 1.087226 13 H 2.617200 2.778071 2.172113 1.088348 2.126630 14 O 2.381979 1.234305 2.374622 3.664113 4.814425 15 H 1.092436 2.143708 3.469113 4.054301 5.432752 16 H 1.096892 2.187601 2.885197 2.962830 4.272567 17 H 1.096919 2.188136 2.884887 2.959963 4.269940 18 C 8.141154 7.006623 5.605859 5.425997 4.314520 19 C 9.076627 8.096053 6.645780 6.186034 4.900848 20 C 9.815201 8.852002 7.427204 6.964593 5.704541 21 H 10.875246 9.876582 8.454399 8.026566 6.761028 22 H 9.803160 8.980670 7.558264 6.923326 5.634461 23 H 9.516276 8.480482 7.111758 6.804765 5.659849 24 H 9.877869 8.867387 7.429907 7.010773 5.739183 25 H 8.609551 7.770134 6.306333 5.649356 4.299414 26 H 7.862781 6.663035 5.316869 5.291476 4.311705 27 H 7.914829 6.746809 5.391068 5.310357 4.300581 28 Br 10.220349 8.925456 7.643532 7.721889 6.726395 6 7 8 9 10 6 C 0.000000 7 O 1.291038 0.000000 8 C 1.434582 2.414076 0.000000 9 C 2.454466 3.654115 1.380319 0.000000 10 H 3.440634 4.551551 2.144953 1.086920 0.000000 11 H 2.177247 2.693686 1.085996 2.138825 2.468495 12 H 2.159202 2.570819 3.411292 3.868943 4.955747 13 H 3.434664 4.482127 3.881687 3.406755 4.298203 14 O 5.101661 6.377186 4.221148 2.841049 2.500651 15 H 6.279118 7.546390 5.881215 4.628955 4.716845 16 H 5.311858 6.502443 5.234259 4.219788 4.652733 17 H 5.311040 6.500992 5.234861 4.220797 4.654685 18 C 2.968165 2.064799 3.268968 4.642724 5.206902 19 C 3.798064 2.566383 4.503972 5.877419 6.564732 20 C 4.672703 3.521676 5.336582 6.667749 7.320088 21 H 5.691182 4.520352 6.281960 7.629786 8.223115 22 H 4.833456 3.690097 5.706644 6.980454 7.733618 23 H 4.556904 3.603307 4.998743 6.268935 6.826225 24 H 4.620723 3.422520 5.233432 6.605042 7.230466 25 H 3.430265 2.141512 4.425744 5.743277 6.561455 26 H 2.932784 2.329106 2.955235 4.266320 4.737844 27 H 2.964298 2.304287 3.085625 4.390300 4.896398 28 Br 5.321589 4.546725 5.198602 6.445166 6.678825 11 12 13 14 15 11 H 0.000000 12 H 4.314386 0.000000 13 H 4.967674 2.460812 0.000000 14 O 4.865163 5.779267 4.007443 0.000000 15 H 6.766785 6.089967 3.702840 2.462747 0.000000 16 H 6.229890 4.776117 2.412069 3.112573 1.784679 17 H 6.230793 4.772382 2.406672 3.114060 1.784668 18 C 2.767219 4.635023 6.394130 7.480537 9.074767 19 C 4.193685 4.888118 7.025578 8.707135 10.074942 20 C 4.999829 5.643477 7.770259 9.448881 10.805512 21 H 5.837419 6.688890 8.842995 10.430332 11.858048 22 H 5.559517 5.394031 7.613782 9.684968 10.823962 23 H 4.581535 5.759256 7.662043 8.987120 10.458997 24 H 4.819414 5.719585 7.855005 9.434714 10.864459 25 H 4.369207 4.103756 6.387252 8.506602 9.647129 26 H 2.344342 4.771965 6.297903 7.055076 8.753304 27 H 2.551687 4.713567 6.295156 7.170021 8.817418 28 Br 4.314509 7.114185 8.744287 9.149076 11.059210 16 17 18 19 20 16 H 0.000000 17 H 1.765584 0.000000 18 C 8.217016 8.202535 0.000000 19 C 9.039827 9.056936 1.517693 0.000000 20 C 9.640523 9.913368 2.568780 1.555064 0.000000 21 H 10.722764 10.965672 3.276602 2.205518 1.094809 22 H 9.522763 9.876622 3.326951 2.196670 1.096976 23 H 9.327781 9.731991 2.580424 2.199952 1.094225 24 H 9.915544 9.799968 2.092135 1.088859 2.180551 25 H 8.533377 8.501872 2.081945 1.064461 2.175345 26 H 7.890639 8.066505 1.077061 2.267972 2.752064 27 H 8.127760 7.898576 1.076877 2.269286 3.562875 28 Br 10.388474 10.350795 2.484930 2.995178 3.438539 21 22 23 24 25 21 H 0.000000 22 H 1.779036 0.000000 23 H 1.758644 1.772942 0.000000 24 H 2.326747 2.905293 2.927665 0.000000 25 H 2.942649 2.323429 2.884911 1.772072 0.000000 26 H 3.523112 3.488273 2.317371 2.985681 2.839540 27 H 4.172706 4.302181 3.646229 2.492597 2.627494 28 Br 3.386726 4.524992 3.329778 2.717555 3.988096 26 27 28 26 H 0.000000 27 H 1.846231 0.000000 28 Br 2.694555 2.676990 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.098303 0.148366 -0.009001 2 6 0 -4.875690 -0.764757 0.144082 3 6 0 -3.541224 -0.174845 0.022183 4 6 0 -3.314253 1.198871 -0.233131 5 6 0 -2.039469 1.714204 -0.341294 6 6 0 -0.872961 0.889188 -0.200263 7 8 0 0.298809 1.419633 -0.311440 8 6 0 -1.116585 -0.500747 0.058103 9 6 0 -2.400064 -0.997881 0.162128 10 1 0 -2.564895 -2.054266 0.357775 11 1 0 -0.268120 -1.169042 0.171567 12 1 0 -1.876423 2.770979 -0.538021 13 1 0 -4.160081 1.873887 -0.349014 14 8 0 -5.063921 -1.964432 0.365117 15 1 0 -6.997429 -0.460483 0.110550 16 1 0 -6.099938 0.946128 0.743825 17 1 0 -6.118124 0.631778 -0.993455 18 6 0 2.039076 0.314746 -0.192739 19 6 0 2.859324 1.589079 -0.274363 20 6 0 3.474768 2.016684 1.088211 21 1 0 4.568532 1.974823 1.065085 22 1 0 3.170541 3.038439 1.346705 23 1 0 3.147790 1.352135 1.893685 24 1 0 3.653186 1.380692 -0.989885 25 1 0 2.203177 2.339907 -0.646929 26 1 0 1.723610 -0.080551 0.758199 27 1 0 1.735121 -0.208425 -1.083562 28 35 0 4.037607 -1.159287 -0.103413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1541560 0.1488829 0.1343263 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1073.6211014365 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002029 -0.000132 0.000720 Ang= 0.25 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80145967 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003559 -0.000016941 -0.000012570 2 6 0.000202531 -0.000013313 0.000070609 3 6 -0.000134712 -0.000006617 -0.000165514 4 6 0.000022002 0.000022581 0.000043876 5 6 -0.000120612 0.000097586 -0.000204019 6 6 0.001369795 -0.000289621 -0.000335224 7 8 -0.005546868 0.000955101 -0.000543635 8 6 -0.000345912 0.000029337 -0.000038241 9 6 0.000102029 0.000046778 0.000168506 10 1 -0.000010641 -0.000004471 -0.000014123 11 1 0.000042232 -0.000126806 0.000074282 12 1 0.000003418 -0.000010461 0.000011632 13 1 -0.000007467 -0.000010480 -0.000026301 14 8 -0.000105544 0.000022600 0.000022261 15 1 -0.000007097 0.000000574 0.000000933 16 1 -0.000001201 0.000009278 -0.000012241 17 1 -0.000000676 0.000005617 -0.000003430 18 6 0.009044044 0.001039251 0.000167676 19 6 -0.010360380 0.010586905 0.021898082 20 6 -0.001037822 -0.005263352 -0.002252485 21 1 -0.000723426 -0.000064083 -0.000387244 22 1 0.000223784 0.000684112 0.000762949 23 1 0.000347358 0.000400054 -0.000229403 24 1 0.004980960 -0.002434584 -0.003187482 25 1 0.006806336 -0.006298139 -0.017814779 26 1 -0.000753217 -0.000319800 0.000221215 27 1 0.000564136 -0.000077707 0.000118534 28 35 -0.004556606 0.001036601 0.001666135 ------------------------------------------------------------------- Cartesian Forces: Max 0.021898082 RMS 0.003967351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017989252 RMS 0.001700871 Search for a saddle point. Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00207 0.00322 0.00713 0.00783 0.01246 Eigenvalues --- 0.01610 0.01636 0.01660 0.01770 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02171 0.02173 Eigenvalues --- 0.02326 0.03139 0.03697 0.04232 0.04930 Eigenvalues --- 0.05432 0.05720 0.05723 0.06138 0.06545 Eigenvalues --- 0.06953 0.07241 0.07595 0.08122 0.08806 Eigenvalues --- 0.09543 0.11156 0.12329 0.14626 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16066 0.20426 Eigenvalues --- 0.22000 0.22920 0.23996 0.24982 0.25000 Eigenvalues --- 0.25000 0.25000 0.25876 0.28520 0.29094 Eigenvalues --- 0.32439 0.34019 0.34019 0.34530 0.34811 Eigenvalues --- 0.34812 0.34814 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36667 0.38219 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70053 0.79544 0.89218 Eigenvectors required to have negative eigenvalues: D65 D68 D63 D66 D71 1 -0.34263 -0.33647 -0.33644 -0.33029 -0.33015 D64 D69 D67 D70 R16 1 -0.32997 -0.32397 -0.32382 -0.31750 0.03872 RFO step: Lambda0=6.773441440D-04 Lambda=-1.70330396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04441231 RMS(Int)= 0.00318933 Iteration 2 RMS(Cart)= 0.00336126 RMS(Int)= 0.00009378 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00009290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89813 0.00002 0.00000 0.00005 0.00005 2.89819 R2 2.06440 0.00001 0.00000 0.00001 0.00001 2.06442 R3 2.07283 0.00001 0.00000 0.00001 0.00001 2.07284 R4 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R5 2.76679 -0.00011 0.00000 -0.00019 -0.00019 2.76660 R6 2.33250 0.00010 0.00000 0.00008 0.00008 2.33258 R7 2.67501 0.00003 0.00000 0.00004 0.00004 2.67505 R8 2.67195 0.00009 0.00000 0.00016 0.00016 2.67211 R9 2.60641 0.00002 0.00000 0.00004 0.00004 2.60645 R10 2.05668 0.00003 0.00000 0.00006 0.00006 2.05674 R11 2.71311 0.00018 0.00000 0.00035 0.00035 2.71347 R12 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R13 2.43971 -0.00073 0.00000 -0.00068 -0.00068 2.43902 R14 2.71097 0.00024 0.00000 0.00035 0.00035 2.71132 R15 3.90190 0.00207 0.00000 0.01456 0.01453 3.91643 R16 4.04687 0.00191 0.00000 0.01957 0.01957 4.06644 R17 2.60843 -0.00011 0.00000 -0.00015 -0.00015 2.60827 R18 2.05223 0.00007 0.00000 0.00014 0.00014 2.05237 R19 2.05398 0.00000 0.00000 0.00000 0.00000 2.05399 R20 2.86803 -0.00481 0.00000 0.00066 0.00080 2.86883 R21 2.03535 0.00018 0.00000 0.00050 0.00050 2.03585 R22 2.03500 -0.00019 0.00000 -0.00003 -0.00003 2.03497 R23 4.69584 -0.00079 0.00000 0.01839 0.01843 4.71427 R24 2.93864 -0.00470 0.00000 -0.02074 -0.02074 2.91790 R25 2.05765 0.00152 0.00000 0.00329 0.00332 2.06097 R26 2.01154 0.01799 0.00000 0.02155 0.02156 2.03310 R27 2.06889 -0.00075 0.00000 -0.00113 -0.00113 2.06776 R28 2.07298 -0.00024 0.00000 0.00036 0.00036 2.07334 R29 2.06779 -0.00004 0.00000 -0.00214 -0.00214 2.06564 R30 5.13544 0.00357 0.00000 0.08517 0.08506 5.22050 A1 1.88954 -0.00001 0.00000 -0.00004 -0.00004 1.88950 A2 1.94519 0.00002 0.00000 0.00001 0.00001 1.94520 A3 1.94591 0.00000 0.00000 0.00007 0.00007 1.94599 A4 1.90605 0.00000 0.00000 -0.00001 -0.00001 1.90604 A5 1.90600 0.00000 0.00000 -0.00003 -0.00003 1.90596 A6 1.87068 0.00000 0.00000 0.00001 0.00001 1.87069 A7 2.06963 0.00000 0.00000 0.00001 0.00001 2.06964 A8 2.06576 -0.00004 0.00000 -0.00011 -0.00012 2.06564 A9 2.14780 0.00004 0.00000 0.00011 0.00011 2.14790 A10 2.15575 0.00001 0.00000 0.00003 0.00003 2.15578 A11 2.08614 -0.00002 0.00000 -0.00002 -0.00002 2.08613 A12 2.04129 0.00001 0.00000 -0.00001 -0.00001 2.04128 A13 2.12343 0.00004 0.00000 0.00007 0.00007 2.12350 A14 2.09034 -0.00003 0.00000 -0.00006 -0.00006 2.09028 A15 2.06942 -0.00001 0.00000 -0.00002 -0.00002 2.06940 A16 2.12768 -0.00001 0.00000 0.00003 0.00003 2.12772 A17 2.11293 0.00002 0.00000 0.00002 0.00002 2.11295 A18 2.04257 -0.00001 0.00000 -0.00005 -0.00005 2.04252 A19 2.08619 0.00027 0.00000 0.00060 0.00060 2.08679 A20 2.02246 -0.00009 0.00000 -0.00026 -0.00026 2.02221 A21 2.17453 -0.00018 0.00000 -0.00035 -0.00035 2.17419 A22 2.14142 -0.00007 0.00000 0.00599 0.00606 2.14748 A23 1.03499 0.00168 0.00000 -0.00610 -0.00624 1.02875 A24 2.11815 0.00005 0.00000 0.00019 0.00019 2.11834 A25 2.07415 -0.00007 0.00000 -0.00042 -0.00043 2.07372 A26 2.09089 0.00002 0.00000 0.00023 0.00023 2.09112 A27 2.13336 0.00000 0.00000 -0.00003 -0.00003 2.13333 A28 2.05010 -0.00002 0.00000 -0.00007 -0.00007 2.05003 A29 2.09973 0.00002 0.00000 0.00009 0.00009 2.09982 A30 1.57391 0.00289 0.00000 0.00742 0.00730 1.58122 A31 1.57108 -0.00137 0.00000 -0.00830 -0.00826 1.56282 A32 1.54531 -0.00132 0.00000 -0.00344 -0.00340 1.54191 A33 2.11057 -0.00012 0.00000 0.01101 0.01095 2.12152 A34 2.11295 0.00024 0.00000 -0.00752 -0.00742 2.10552 A35 1.63618 0.00182 0.00000 0.01808 0.01827 1.65445 A36 2.05939 -0.00011 0.00000 -0.00360 -0.00363 2.05576 A37 1.55691 -0.00142 0.00000 -0.00732 -0.00756 1.54935 A38 1.53935 -0.00074 0.00000 -0.00766 -0.00762 1.53173 A39 1.97976 0.00038 0.00000 0.01778 0.01765 1.99740 A40 1.84282 0.00059 0.00000 -0.00556 -0.00603 1.83679 A41 1.85244 -0.00062 0.00000 -0.01420 -0.01456 1.83788 A42 1.91757 -0.00012 0.00000 0.02222 0.02219 1.93977 A43 1.93551 -0.00003 0.00000 0.01143 0.01167 1.94718 A44 1.93308 -0.00019 0.00000 -0.03512 -0.03537 1.89771 A45 1.94590 -0.00058 0.00000 -0.00712 -0.00713 1.93877 A46 1.93140 0.00141 0.00000 0.01045 0.01045 1.94185 A47 1.93878 0.00051 0.00000 -0.00320 -0.00322 1.93555 A48 1.89406 -0.00042 0.00000 -0.00312 -0.00310 1.89096 A49 1.86593 -0.00017 0.00000 -0.00153 -0.00157 1.86436 A50 1.88530 -0.00084 0.00000 0.00442 0.00440 1.88971 A51 1.63850 -0.00163 0.00000 -0.01160 -0.01129 1.62721 A52 1.76217 -0.00399 0.00000 -0.00059 -0.00072 1.76145 A53 0.82314 -0.00083 0.00000 -0.01174 -0.01183 0.81131 A54 3.17641 0.00162 0.00000 -0.00011 -0.00018 3.17623 A55 3.21009 0.00471 0.00000 0.02550 0.02557 3.23567 A56 3.06309 -0.00103 0.00000 -0.00276 -0.00280 3.06029 A57 3.16681 -0.00044 0.00000 -0.00199 -0.00193 3.16488 D1 3.14057 -0.00001 0.00000 -0.00351 -0.00351 3.13706 D2 -0.00147 0.00000 0.00000 -0.00035 -0.00035 -0.00181 D3 -1.04601 -0.00001 0.00000 -0.00354 -0.00354 -1.04956 D4 2.09514 0.00000 0.00000 -0.00039 -0.00039 2.09476 D5 1.04359 0.00000 0.00000 -0.00348 -0.00348 1.04010 D6 -2.09844 0.00001 0.00000 -0.00032 -0.00032 -2.09877 D7 -0.00220 0.00003 0.00000 0.00118 0.00118 -0.00103 D8 3.13968 0.00003 0.00000 0.00214 0.00214 -3.14136 D9 3.13985 0.00002 0.00000 -0.00214 -0.00214 3.13771 D10 -0.00145 0.00002 0.00000 -0.00118 -0.00118 -0.00263 D11 -3.14109 0.00001 0.00000 0.00094 0.00094 -3.14015 D12 0.00009 0.00001 0.00000 0.00041 0.00041 0.00050 D13 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D14 3.14140 0.00001 0.00000 -0.00053 -0.00053 3.14087 D15 -3.14134 -0.00003 0.00000 -0.00093 -0.00093 3.14092 D16 0.00033 0.00000 0.00000 0.00049 0.00049 0.00082 D17 0.00052 -0.00002 0.00000 -0.00002 -0.00002 0.00050 D18 -3.14099 0.00000 0.00000 0.00139 0.00139 -3.13960 D19 -0.00102 0.00004 0.00000 -0.00023 -0.00023 -0.00125 D20 3.14113 0.00001 0.00000 -0.00018 -0.00018 3.14095 D21 3.14098 0.00003 0.00000 0.00029 0.00029 3.14127 D22 -0.00006 0.00001 0.00000 0.00035 0.00035 0.00029 D23 3.14050 0.00006 0.00000 0.00047 0.00047 3.14097 D24 0.00104 -0.00006 0.00000 0.00045 0.00045 0.00149 D25 -0.00163 0.00008 0.00000 0.00042 0.00042 -0.00121 D26 -3.14109 -0.00003 0.00000 0.00040 0.00040 -3.14069 D27 -3.10296 -0.00035 0.00000 -0.01584 -0.01586 -3.11882 D28 0.03631 -0.00022 0.00000 -0.01582 -0.01584 0.02047 D29 -0.00031 0.00004 0.00000 -0.00047 -0.00047 -0.00077 D30 3.13985 -0.00001 0.00000 -0.00334 -0.00334 3.13651 D31 -3.13965 -0.00008 0.00000 -0.00049 -0.00049 -3.14014 D32 0.00051 -0.00013 0.00000 -0.00337 -0.00337 -0.00285 D33 2.92595 0.00040 0.00000 -0.04333 -0.04331 2.88264 D34 -0.27000 -0.00022 0.00000 -0.04554 -0.04552 -0.31552 D35 -3.05576 0.00019 0.00000 0.01709 0.01717 -3.03858 D36 -0.94518 0.00007 0.00000 0.02809 0.02807 -0.91711 D37 1.11437 0.00002 0.00000 0.02477 0.02478 1.13915 D38 0.16434 0.00123 0.00000 0.01985 0.01997 0.18431 D39 2.27492 0.00111 0.00000 0.03085 0.03087 2.30579 D40 -1.94871 0.00105 0.00000 0.02754 0.02757 -1.92114 D41 -0.23989 0.00098 0.00000 -0.02668 -0.02661 -0.26651 D42 2.86318 0.00024 0.00000 0.01336 0.01330 2.87647 D43 -0.20072 0.00118 0.00000 0.01549 0.01545 -0.18527 D44 -0.00046 0.00000 0.00000 0.00027 0.00027 -0.00019 D45 3.14105 -0.00003 0.00000 -0.00118 -0.00118 3.13987 D46 -3.14061 0.00005 0.00000 0.00318 0.00318 -3.13743 D47 0.00090 0.00002 0.00000 0.00172 0.00173 0.00262 D48 1.83043 -0.00016 0.00000 -0.01736 -0.01729 1.81314 D49 -2.35206 0.00030 0.00000 0.01661 0.01665 -2.33541 D50 -0.29906 0.00007 0.00000 -0.03271 -0.03255 -0.33160 D51 0.25743 -0.00030 0.00000 -0.01219 -0.01213 0.24530 D52 2.35813 0.00016 0.00000 0.02178 0.02181 2.37994 D53 -1.87206 -0.00007 0.00000 -0.02753 -0.02738 -1.89944 D54 -2.90983 0.00003 0.00000 -0.01680 -0.01682 -2.92665 D55 -0.80914 0.00050 0.00000 0.01717 0.01712 -0.79201 D56 1.24386 0.00027 0.00000 -0.03214 -0.03207 1.21179 D57 -1.33638 0.00028 0.00000 -0.01537 -0.01536 -1.35174 D58 0.76432 0.00074 0.00000 0.01860 0.01858 0.78290 D59 2.81732 0.00051 0.00000 -0.03072 -0.03061 2.78671 D60 -0.37281 -0.00056 0.00000 -0.00659 -0.00671 -0.37952 D61 -2.48367 -0.00038 0.00000 -0.01755 -0.01756 -2.50123 D62 1.73932 -0.00036 0.00000 -0.01451 -0.01459 1.72473 D63 2.01033 0.00022 0.00000 0.16763 0.16777 2.17810 D64 -2.16298 0.00026 0.00000 0.16602 0.16612 -1.99686 D65 -0.06892 0.00048 0.00000 0.17640 0.17651 0.10759 D66 -0.04747 -0.00069 0.00000 0.14815 0.14803 0.10056 D67 2.06239 -0.00065 0.00000 0.14653 0.14638 2.20878 D68 -2.12673 -0.00043 0.00000 0.15691 0.15677 -1.96996 D69 -2.19030 -0.00034 0.00000 0.16962 0.16966 -2.02064 D70 -0.08043 -0.00030 0.00000 0.16801 0.16801 0.08758 D71 2.01363 -0.00008 0.00000 0.17839 0.17840 2.19203 D72 -0.68530 0.00026 0.00000 -0.00389 -0.00365 -0.68895 D73 1.45566 0.00101 0.00000 0.02664 0.02682 1.48248 D74 -2.68326 0.00075 0.00000 0.03260 0.03241 -2.65085 D75 0.29354 -0.00029 0.00000 0.03169 0.03147 0.32501 D76 -1.86390 -0.00033 0.00000 0.01223 0.01231 -1.85159 D77 2.28546 -0.00003 0.00000 0.00033 0.00074 2.28620 D78 0.53259 -0.00072 0.00000 0.00796 0.00808 0.54067 Item Value Threshold Converged? Maximum Force 0.017989 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.251721 0.001800 NO RMS Displacement 0.044384 0.001200 NO Predicted change in Energy=-4.559278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114751 -0.008950 0.033526 2 6 0 -0.060225 0.043317 1.565320 3 6 0 1.248539 0.016611 2.220896 4 6 0 2.474264 -0.056388 1.516537 5 6 0 3.686682 -0.081011 2.173673 6 6 0 3.774739 -0.032611 3.606057 7 8 0 4.933388 -0.059018 4.174105 8 6 0 2.525454 0.040816 4.307810 9 6 0 1.322075 0.063594 3.632221 10 1 0 0.385633 0.117831 4.181344 11 1 0 2.535999 0.074811 5.393295 12 1 0 4.622294 -0.137792 1.622798 13 1 0 2.470907 -0.095373 0.428861 14 8 0 -1.124293 0.103076 2.188056 15 1 0 -1.163107 0.015500 -0.272713 16 1 0 0.412417 0.841516 -0.415901 17 1 0 0.353260 -0.922015 -0.354431 18 6 0 5.184206 -0.034179 6.231209 19 6 0 6.689066 0.073390 6.062364 20 6 0 7.261947 1.483563 6.322031 21 1 0 8.048640 1.455015 7.082030 22 1 0 7.682349 1.917056 5.405996 23 1 0 6.486012 2.157044 6.695120 24 1 0 7.108312 -0.655511 6.756902 25 1 0 6.886122 -0.254498 5.056804 26 1 0 4.559268 0.841512 6.288177 27 1 0 4.703792 -0.997154 6.270080 28 35 0 5.256851 -0.078723 8.724436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533655 0.000000 3 C 2.577557 1.464021 0.000000 4 C 2.984052 2.536919 1.415575 0.000000 5 C 4.363063 3.798009 2.440554 1.379273 0.000000 6 C 5.281257 4.344804 2.881455 2.461280 1.435904 7 O 6.529212 5.634928 4.171194 3.620769 2.357220 8 C 5.024207 3.769216 2.446692 2.793434 2.432659 9 C 3.875608 2.486613 1.414020 2.412065 2.782021 10 H 4.179815 2.654793 2.144343 3.390270 3.868747 11 H 5.980019 4.625448 3.424187 3.879470 3.422619 12 H 4.998198 4.686373 3.429838 2.152197 1.087225 13 H 2.617133 2.778022 2.172122 1.088379 2.126661 14 O 2.381958 1.234346 2.374634 3.664147 4.814517 15 H 1.092443 2.143709 3.469024 4.054263 5.432732 16 H 1.096898 2.187636 2.886567 2.965090 4.275250 17 H 1.096919 2.188213 2.883549 2.957784 4.267353 18 C 8.154193 7.020014 5.619134 5.438053 4.325317 19 C 9.090962 8.110317 6.660288 6.200480 4.915289 20 C 9.807576 8.849566 7.425115 6.956014 5.695549 21 H 10.884188 9.908616 8.481804 8.020768 6.743739 22 H 9.662697 8.843594 7.426336 6.793124 5.514121 23 H 9.624887 8.581138 7.213270 6.914560 5.769629 24 H 9.889109 8.878559 7.440701 7.021024 5.748355 25 H 8.620083 7.780160 6.316503 5.660144 4.310331 26 H 7.854324 6.654488 5.308876 5.284129 4.305995 27 H 7.942891 6.775929 5.418707 5.334043 4.319072 28 Br 10.217186 8.918472 7.640136 7.726390 6.736314 6 7 8 9 10 6 C 0.000000 7 O 1.290676 0.000000 8 C 1.434769 2.413709 0.000000 9 C 2.454690 3.653800 1.380239 0.000000 10 H 3.440876 4.551198 2.144938 1.086923 0.000000 11 H 2.177208 2.692918 1.086069 2.138953 2.468755 12 H 2.159336 2.571411 3.411441 3.869081 4.955885 13 H 3.434894 4.482409 3.881722 3.406846 4.298250 14 O 5.101926 6.377003 4.221123 2.841107 2.500658 15 H 6.279291 7.546324 5.881098 4.628926 4.716746 16 H 5.314646 6.505251 5.236362 4.221366 4.653934 17 H 5.308769 6.498459 5.232777 4.219410 4.653556 18 C 2.979601 2.072488 3.282386 4.656217 5.220284 19 C 3.812871 2.581755 4.518318 5.891544 6.578259 20 C 4.672891 3.523539 5.345369 6.673340 7.330174 21 H 5.706281 4.522512 6.340492 7.686606 8.302031 22 H 4.723389 3.602667 5.596415 6.858184 7.614398 23 H 4.657027 3.698255 5.085636 6.358469 6.905946 24 H 4.629097 3.428840 5.242663 6.615231 7.240578 25 H 3.440145 2.151868 4.434369 5.752324 6.569735 26 H 2.928027 2.328136 2.949469 4.258953 4.730929 27 H 2.981694 2.307797 3.110152 4.418088 4.924684 28 Br 5.328844 4.561856 5.194363 6.436876 6.663864 11 12 13 14 15 11 H 0.000000 12 H 4.314450 0.000000 13 H 4.967777 2.460844 0.000000 14 O 4.865398 5.779342 4.007444 0.000000 15 H 6.766872 6.089937 3.702777 2.462632 0.000000 16 H 6.232512 4.778954 2.414284 3.112453 1.784680 17 H 6.228513 4.769601 2.404436 3.114195 1.784651 18 C 2.779744 4.643699 6.405699 7.494204 9.088007 19 C 4.206616 4.901621 7.039723 8.721223 10.089261 20 C 5.018138 5.628441 7.757355 9.451164 10.799416 21 H 5.928406 6.639284 8.819267 10.484341 11.875215 22 H 5.466164 5.281943 7.482037 9.550006 10.682030 23 H 4.651134 5.870960 7.775632 9.080152 10.566264 24 H 4.826887 5.727770 7.865328 9.445930 10.875759 25 H 4.375527 4.114721 6.398226 8.516121 9.657470 26 H 2.341423 4.767470 6.290516 7.046925 8.744893 27 H 2.572389 4.726773 6.318135 7.200000 8.846136 28 Br 4.303848 7.130177 8.750904 9.136538 11.053209 16 17 18 19 20 16 H 0.000000 17 H 1.765594 0.000000 18 C 8.229270 8.215653 0.000000 19 C 9.052859 9.072405 1.518119 0.000000 20 C 9.629538 9.904135 2.574644 1.544088 0.000000 21 H 10.719480 10.962212 3.338648 2.190216 1.094212 22 H 9.375670 9.744660 3.275518 2.194661 1.097167 23 H 9.443823 9.838060 2.590631 2.187059 1.093090 24 H 9.925987 9.811871 2.089160 1.090618 2.188231 25 H 8.547549 8.509132 2.079491 1.075868 2.182406 26 H 7.882959 8.057591 1.077324 2.275312 2.778101 27 H 8.154689 7.925713 1.076861 2.265066 3.563819 28 Br 10.385622 10.352882 2.494683 3.026716 3.497527 21 22 23 24 25 21 H 0.000000 22 H 1.776722 0.000000 23 H 1.756231 1.775009 0.000000 24 H 2.333291 2.961853 2.881239 0.000000 25 H 2.894032 2.339137 2.942737 1.760828 0.000000 26 H 3.630744 3.418870 2.368242 2.993060 2.851625 27 H 4.226156 4.255710 3.647729 2.476980 2.605022 28 Br 3.583843 4.569269 3.260002 2.762568 4.017082 26 27 28 26 H 0.000000 27 H 1.844426 0.000000 28 Br 2.696074 2.678293 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.097003 0.141699 0.006662 2 6 0 -4.871746 -0.769560 0.149671 3 6 0 -3.539223 -0.176582 0.022724 4 6 0 -3.316286 1.198783 -0.227322 5 6 0 -2.043152 1.716909 -0.341650 6 6 0 -0.874088 0.893254 -0.212416 7 8 0 0.295960 1.425602 -0.328326 8 6 0 -1.113873 -0.498553 0.040446 9 6 0 -2.395685 -0.998392 0.150795 10 1 0 -2.557492 -2.056239 0.341002 11 1 0 -0.263351 -1.166298 0.141816 12 1 0 -1.883278 2.774900 -0.534404 13 1 0 -4.164079 1.872812 -0.334562 14 8 0 -5.056594 -1.971042 0.363870 15 1 0 -6.994290 -0.470057 0.125256 16 1 0 -6.097974 0.934507 0.764711 17 1 0 -6.121344 0.631496 -0.974530 18 6 0 2.052315 0.332856 -0.200535 19 6 0 2.870417 1.609912 -0.267794 20 6 0 3.459814 2.063130 1.085503 21 1 0 4.544815 2.188749 1.019989 22 1 0 3.021159 3.014352 1.411897 23 1 0 3.274187 1.315967 1.861477 24 1 0 3.659828 1.406847 -0.992391 25 1 0 2.207005 2.350827 -0.678186 26 1 0 1.720043 -0.074957 0.739630 27 1 0 1.761622 -0.180725 -1.101291 28 35 0 4.033980 -1.178840 -0.094608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1325830 0.1490739 0.1341786 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1071.7148278660 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001307 0.000052 -0.000274 Ang= 0.15 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80241806 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001456 0.000083588 -0.000024635 2 6 0.000188185 -0.000415450 0.000083328 3 6 -0.000132733 0.000122100 -0.000178850 4 6 0.000037798 -0.000015811 0.000054945 5 6 -0.000120878 0.000112236 -0.000175845 6 6 0.001270275 -0.000211248 -0.000195060 7 8 -0.004602372 0.000867310 -0.000438059 8 6 -0.000312231 -0.000077057 -0.000001744 9 6 0.000108721 -0.000018570 0.000174572 10 1 -0.000006920 0.000021382 -0.000012984 11 1 0.000044425 -0.000050551 0.000087007 12 1 0.000010266 -0.000004954 0.000003304 13 1 -0.000001281 0.000016202 -0.000020052 14 8 -0.000100691 0.000175295 0.000020695 15 1 -0.000005188 0.000018113 0.000000251 16 1 0.000008382 0.000013508 -0.000029017 17 1 -0.000005846 0.000013179 0.000016752 18 6 0.007970991 0.002007489 0.000444699 19 6 -0.011036607 -0.000043366 0.012047000 20 6 -0.000507893 -0.002580441 -0.001194997 21 1 0.000435256 0.000504799 -0.000123102 22 1 -0.000534993 0.000302334 0.000719695 23 1 0.000093379 0.000708664 0.000682550 24 1 0.004470322 0.000183763 -0.001136240 25 1 0.005534211 -0.002858628 -0.011027449 26 1 0.000048049 -0.000139285 0.000231358 27 1 0.000584784 0.000038940 -0.000011981 28 35 -0.003438868 0.001226457 0.000003859 ------------------------------------------------------------------- Cartesian Forces: Max 0.012047000 RMS 0.002593986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011158289 RMS 0.001172608 Search for a saddle point. Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00253 0.00322 0.00713 0.00851 0.01246 Eigenvalues --- 0.01579 0.01630 0.01656 0.01770 0.01930 Eigenvalues --- 0.01957 0.02058 0.02081 0.02170 0.02173 Eigenvalues --- 0.02344 0.03134 0.03594 0.04227 0.04861 Eigenvalues --- 0.05436 0.05719 0.05723 0.06089 0.06474 Eigenvalues --- 0.06953 0.07241 0.07511 0.08127 0.08755 Eigenvalues --- 0.09511 0.11086 0.12276 0.14580 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16080 0.20424 Eigenvalues --- 0.22000 0.22920 0.23996 0.24977 0.25000 Eigenvalues --- 0.25000 0.25000 0.25477 0.28497 0.29094 Eigenvalues --- 0.32407 0.34019 0.34019 0.34530 0.34811 Eigenvalues --- 0.34813 0.34816 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36667 0.38219 Eigenvalues --- 0.39029 0.42207 0.42454 0.46699 0.49174 Eigenvalues --- 0.70048 0.78227 0.89218 Eigenvectors required to have negative eigenvalues: D65 D71 D68 D63 D64 1 -0.34305 -0.33692 -0.33605 -0.33595 -0.33037 D69 D66 D70 D67 R30 1 -0.32981 -0.32895 -0.32424 -0.32337 -0.03190 RFO step: Lambda0=3.508390030D-04 Lambda=-1.18663176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03594254 RMS(Int)= 0.00193811 Iteration 2 RMS(Cart)= 0.00200641 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00003477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89819 0.00003 0.00000 0.00013 0.00013 2.89832 R2 2.06442 0.00001 0.00000 0.00002 0.00002 2.06444 R3 2.07284 0.00002 0.00000 0.00006 0.00006 2.07290 R4 2.07288 -0.00002 0.00000 -0.00005 -0.00005 2.07283 R5 2.76660 -0.00011 0.00000 -0.00037 -0.00037 2.76623 R6 2.33258 0.00011 0.00000 0.00015 0.00015 2.33272 R7 2.67505 0.00005 0.00000 0.00014 0.00014 2.67519 R8 2.67211 0.00010 0.00000 0.00028 0.00028 2.67239 R9 2.60645 0.00000 0.00000 0.00002 0.00002 2.60647 R10 2.05674 0.00002 0.00000 0.00007 0.00007 2.05680 R11 2.71347 0.00014 0.00000 0.00046 0.00046 2.71393 R12 2.05456 0.00001 0.00000 0.00001 0.00001 2.05457 R13 2.43902 -0.00080 0.00000 -0.00150 -0.00150 2.43753 R14 2.71132 0.00021 0.00000 0.00073 0.00073 2.71205 R15 3.91643 0.00111 0.00000 0.01427 0.01426 3.93070 R16 4.06644 0.00154 0.00000 0.04566 0.04569 4.11213 R17 2.60827 -0.00012 0.00000 -0.00030 -0.00030 2.60797 R18 2.05237 0.00009 0.00000 0.00031 0.00031 2.05269 R19 2.05399 0.00000 0.00000 0.00001 0.00001 2.05399 R20 2.86883 -0.00522 0.00000 -0.01560 -0.01560 2.85323 R21 2.03585 -0.00013 0.00000 -0.00033 -0.00033 2.03552 R22 2.03497 -0.00030 0.00000 -0.00110 -0.00110 2.03387 R23 4.71427 -0.00165 0.00000 -0.00011 -0.00010 4.71417 R24 2.91790 -0.00114 0.00000 -0.00975 -0.00975 2.90815 R25 2.06097 0.00075 0.00000 0.00081 0.00085 2.06182 R26 2.03310 0.01116 0.00000 0.02177 0.02178 2.05488 R27 2.06776 0.00021 0.00000 -0.00039 -0.00039 2.06737 R28 2.07334 -0.00068 0.00000 -0.00209 -0.00209 2.07125 R29 2.06564 0.00060 0.00000 0.00243 0.00243 2.06807 R30 5.22050 0.00247 0.00000 0.09700 0.09695 5.31745 A1 1.88950 -0.00001 0.00000 -0.00011 -0.00011 1.88940 A2 1.94520 0.00004 0.00000 0.00033 0.00033 1.94553 A3 1.94599 -0.00003 0.00000 -0.00018 -0.00018 1.94581 A4 1.90604 -0.00001 0.00000 -0.00006 -0.00006 1.90597 A5 1.90596 0.00001 0.00000 0.00000 0.00000 1.90596 A6 1.87069 0.00000 0.00000 0.00002 0.00002 1.87071 A7 2.06964 0.00001 0.00000 0.00004 0.00003 2.06966 A8 2.06564 -0.00004 0.00000 -0.00021 -0.00022 2.06542 A9 2.14790 0.00003 0.00000 0.00019 0.00018 2.14808 A10 2.15578 0.00002 0.00000 0.00011 0.00011 2.15589 A11 2.08613 -0.00003 0.00000 -0.00010 -0.00010 2.08602 A12 2.04128 0.00000 0.00000 -0.00001 -0.00001 2.04127 A13 2.12350 0.00004 0.00000 0.00022 0.00022 2.12372 A14 2.09028 -0.00002 0.00000 -0.00012 -0.00012 2.09016 A15 2.06940 -0.00002 0.00000 -0.00010 -0.00010 2.06930 A16 2.12772 -0.00003 0.00000 -0.00014 -0.00014 2.12757 A17 2.11295 0.00002 0.00000 0.00014 0.00014 2.11309 A18 2.04252 0.00001 0.00000 0.00000 0.00000 2.04252 A19 2.08679 0.00031 0.00000 0.00157 0.00158 2.08837 A20 2.02221 -0.00004 0.00000 -0.00019 -0.00019 2.02202 A21 2.17419 -0.00026 0.00000 -0.00139 -0.00139 2.17280 A22 2.14748 0.00013 0.00000 0.00589 0.00587 2.15336 A23 1.02875 0.00064 0.00000 -0.00500 -0.00496 1.02379 A24 2.11834 0.00003 0.00000 0.00017 0.00017 2.11851 A25 2.07372 -0.00006 0.00000 -0.00043 -0.00043 2.07329 A26 2.09112 0.00003 0.00000 0.00025 0.00025 2.09137 A27 2.13333 0.00000 0.00000 -0.00005 -0.00005 2.13328 A28 2.05003 -0.00001 0.00000 -0.00008 -0.00008 2.04995 A29 2.09982 0.00001 0.00000 0.00013 0.00013 2.09995 A30 1.58122 0.00231 0.00000 0.01185 0.01178 1.59299 A31 1.56282 -0.00115 0.00000 -0.01213 -0.01219 1.55063 A32 1.54191 -0.00100 0.00000 -0.00448 -0.00433 1.53758 A33 2.12152 -0.00010 0.00000 0.01099 0.01105 2.13257 A34 2.10552 -0.00003 0.00000 -0.01073 -0.01075 2.09477 A35 1.65445 0.00153 0.00000 0.02214 0.02223 1.67668 A36 2.05576 0.00014 0.00000 -0.00038 -0.00044 2.05532 A37 1.54935 -0.00145 0.00000 -0.01397 -0.01414 1.53522 A38 1.53173 -0.00034 0.00000 -0.00471 -0.00456 1.52718 A39 1.99740 -0.00078 0.00000 -0.00448 -0.00451 1.99289 A40 1.83679 0.00141 0.00000 0.01324 0.01333 1.85012 A41 1.83788 0.00009 0.00000 0.00774 0.00774 1.84562 A42 1.93977 -0.00077 0.00000 -0.00641 -0.00644 1.93333 A43 1.94718 -0.00004 0.00000 0.00536 0.00536 1.95253 A44 1.89771 0.00024 0.00000 -0.01527 -0.01534 1.88237 A45 1.93877 0.00056 0.00000 0.00439 0.00437 1.94314 A46 1.94185 0.00042 0.00000 0.00386 0.00385 1.94569 A47 1.93555 0.00065 0.00000 0.00462 0.00461 1.94016 A48 1.89096 -0.00051 0.00000 -0.00128 -0.00130 1.88966 A49 1.86436 -0.00065 0.00000 -0.00481 -0.00482 1.85954 A50 1.88971 -0.00057 0.00000 -0.00751 -0.00751 1.88219 A51 1.62721 -0.00181 0.00000 -0.02538 -0.02535 1.60186 A52 1.76145 -0.00283 0.00000 -0.01482 -0.01477 1.74667 A53 0.81131 -0.00060 0.00000 -0.00934 -0.00946 0.80184 A54 3.17623 0.00077 0.00000 0.00090 0.00091 3.17714 A55 3.23567 0.00385 0.00000 0.03398 0.03400 3.26967 A56 3.06029 -0.00073 0.00000 -0.00476 -0.00475 3.05554 A57 3.16488 -0.00071 0.00000 -0.00857 -0.00851 3.15636 D1 3.13706 0.00006 0.00000 0.00239 0.00239 3.13945 D2 -0.00181 -0.00005 0.00000 -0.00709 -0.00708 -0.00890 D3 -1.04956 0.00006 0.00000 0.00244 0.00244 -1.04712 D4 2.09476 -0.00005 0.00000 -0.00703 -0.00703 2.08772 D5 1.04010 0.00007 0.00000 0.00257 0.00257 1.04267 D6 -2.09877 -0.00005 0.00000 -0.00691 -0.00691 -2.10567 D7 -0.00103 -0.00002 0.00000 -0.00214 -0.00214 -0.00316 D8 -3.14136 -0.00003 0.00000 -0.00131 -0.00131 3.14051 D9 3.13771 0.00010 0.00000 0.00781 0.00781 -3.13766 D10 -0.00263 0.00009 0.00000 0.00863 0.00863 0.00601 D11 -3.14015 -0.00001 0.00000 0.00001 0.00001 -3.14014 D12 0.00050 0.00001 0.00000 0.00031 0.00031 0.00081 D13 0.00022 0.00000 0.00000 -0.00079 -0.00079 -0.00057 D14 3.14087 0.00002 0.00000 -0.00050 -0.00050 3.14037 D15 3.14092 -0.00001 0.00000 -0.00118 -0.00118 3.13974 D16 0.00082 -0.00001 0.00000 0.00002 0.00002 0.00083 D17 0.00050 -0.00002 0.00000 -0.00041 -0.00041 0.00009 D18 -3.13960 -0.00001 0.00000 0.00079 0.00079 -3.13881 D19 -0.00125 0.00003 0.00000 0.00078 0.00078 -0.00047 D20 3.14095 0.00001 0.00000 -0.00018 -0.00018 3.14077 D21 3.14127 0.00001 0.00000 0.00049 0.00049 -3.14142 D22 0.00029 -0.00001 0.00000 -0.00048 -0.00048 -0.00019 D23 3.14097 0.00002 0.00000 -0.00088 -0.00088 3.14009 D24 0.00149 -0.00004 0.00000 0.00040 0.00040 0.00189 D25 -0.00121 0.00004 0.00000 0.00005 0.00004 -0.00117 D26 -3.14069 -0.00002 0.00000 0.00133 0.00133 -3.13936 D27 -3.11882 -0.00054 0.00000 -0.01619 -0.01618 -3.13499 D28 0.02047 -0.00047 0.00000 -0.01759 -0.01758 0.00289 D29 -0.00077 0.00002 0.00000 -0.00158 -0.00158 -0.00236 D30 3.13651 0.00001 0.00000 -0.00299 -0.00299 3.13352 D31 -3.14014 -0.00004 0.00000 -0.00023 -0.00024 -3.14037 D32 -0.00285 -0.00006 0.00000 -0.00164 -0.00164 -0.00449 D33 2.88264 0.00054 0.00000 -0.01484 -0.01485 2.86779 D34 -0.31552 0.00008 0.00000 -0.01996 -0.01997 -0.33549 D35 -3.03858 -0.00011 0.00000 -0.00299 -0.00300 -3.04159 D36 -0.91711 -0.00023 0.00000 0.00788 0.00785 -0.90926 D37 1.13915 -0.00002 0.00000 0.00805 0.00807 1.14722 D38 0.18431 0.00062 0.00000 0.00177 0.00175 0.18606 D39 2.30579 0.00050 0.00000 0.01264 0.01260 2.31839 D40 -1.92114 0.00071 0.00000 0.01281 0.01282 -1.90832 D41 -0.26651 0.00124 0.00000 0.00263 0.00264 -0.26387 D42 2.87647 0.00022 0.00000 0.00068 0.00072 2.87719 D43 -0.18527 0.00085 0.00000 0.00436 0.00435 -0.18092 D44 -0.00019 0.00001 0.00000 0.00163 0.00163 0.00144 D45 3.13987 0.00000 0.00000 0.00040 0.00040 3.14027 D46 -3.13743 0.00002 0.00000 0.00306 0.00305 -3.13438 D47 0.00262 0.00002 0.00000 0.00183 0.00183 0.00445 D48 1.81314 0.00001 0.00000 0.00641 0.00641 1.81955 D49 -2.33541 -0.00043 0.00000 0.00502 0.00501 -2.33040 D50 -0.33160 0.00048 0.00000 -0.00314 -0.00311 -0.33472 D51 0.24530 -0.00006 0.00000 0.01328 0.01331 0.25861 D52 2.37994 -0.00050 0.00000 0.01189 0.01190 2.39184 D53 -1.89944 0.00041 0.00000 0.00373 0.00378 -1.89566 D54 -2.92665 0.00021 0.00000 0.00828 0.00827 -2.91838 D55 -0.79201 -0.00023 0.00000 0.00689 0.00687 -0.78514 D56 1.21179 0.00068 0.00000 -0.00127 -0.00125 1.21054 D57 -1.35174 0.00072 0.00000 0.01498 0.01492 -1.33682 D58 0.78290 0.00028 0.00000 0.01359 0.01352 0.79642 D59 2.78671 0.00119 0.00000 0.00544 0.00540 2.79211 D60 -0.37952 -0.00014 0.00000 -0.00029 -0.00030 -0.37982 D61 -2.50123 0.00004 0.00000 -0.01072 -0.01065 -2.51187 D62 1.72473 -0.00019 0.00000 -0.01133 -0.01133 1.71340 D63 2.17810 0.00064 0.00000 -0.12068 -0.12066 2.05744 D64 -1.99686 0.00066 0.00000 -0.11669 -0.11666 -2.11352 D65 0.10759 0.00067 0.00000 -0.12049 -0.12046 -0.01287 D66 0.10056 -0.00008 0.00000 -0.13007 -0.13011 -0.02956 D67 2.20878 -0.00006 0.00000 -0.12608 -0.12612 2.08266 D68 -1.96996 -0.00005 0.00000 -0.12987 -0.12991 -2.09987 D69 -2.02064 0.00018 0.00000 -0.10974 -0.10974 -2.13038 D70 0.08758 0.00020 0.00000 -0.10576 -0.10574 -0.01816 D71 2.19203 0.00021 0.00000 -0.10955 -0.10954 2.08249 D72 -0.68895 0.00064 0.00000 0.00678 0.00674 -0.68221 D73 1.48248 0.00014 0.00000 0.00615 0.00607 1.48855 D74 -2.65085 -0.00024 0.00000 -0.00177 -0.00167 -2.65252 D75 0.32501 -0.00069 0.00000 -0.00049 -0.00050 0.32451 D76 -1.85159 0.00024 0.00000 -0.00340 -0.00345 -1.85504 D77 2.28620 0.00107 0.00000 0.01169 0.01164 2.29784 D78 0.54067 -0.00124 0.00000 -0.00503 -0.00497 0.53570 Item Value Threshold Converged? Maximum Force 0.011158 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.223794 0.001800 NO RMS Displacement 0.035942 0.001200 NO Predicted change in Energy=-4.119718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124993 -0.002018 0.037539 2 6 0 -0.066421 0.036302 1.569665 3 6 0 1.244144 0.011244 2.221260 4 6 0 2.468347 -0.050453 1.513035 5 6 0 3.682816 -0.073941 2.166438 6 6 0 3.774641 -0.036667 3.599162 7 8 0 4.933365 -0.062383 4.165287 8 6 0 2.526467 0.023910 4.304901 9 6 0 1.321293 0.047138 3.632865 10 1 0 0.386034 0.091889 4.184860 11 1 0 2.540040 0.046298 5.390822 12 1 0 4.617146 -0.122168 1.612565 13 1 0 2.462088 -0.081111 0.425071 14 8 0 -1.128901 0.094238 2.195429 15 1 0 -1.174315 0.021554 -0.265493 16 1 0 0.397923 0.854297 -0.405792 17 1 0 0.345018 -0.909926 -0.359917 18 6 0 5.200404 -0.025057 6.227772 19 6 0 6.698389 0.072516 6.065853 20 6 0 7.270828 1.476583 6.328916 21 1 0 7.965092 1.471351 7.174387 22 1 0 7.800776 1.864806 5.451542 23 1 0 6.476834 2.185911 6.582072 24 1 0 7.123875 -0.654903 6.758853 25 1 0 6.908691 -0.267778 5.054716 26 1 0 4.569995 0.847243 6.271707 27 1 0 4.725121 -0.989753 6.270722 28 35 0 5.205143 -0.037692 8.722368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533724 0.000000 3 C 2.577469 1.463825 0.000000 4 C 2.984098 2.536884 1.415649 0.000000 5 C 4.363117 3.798035 2.440776 1.379284 0.000000 6 C 5.281430 4.344875 2.881723 2.461406 1.436147 7 O 6.529083 5.634257 4.170733 3.620897 2.357838 8 C 5.024071 3.768917 2.446645 2.793461 2.433052 9 C 3.875632 2.486496 1.414167 2.412247 2.782420 10 H 4.179741 2.654628 2.144430 3.390418 3.869147 11 H 5.980164 4.625470 3.424426 3.879656 3.423017 12 H 4.998302 4.686444 3.430081 2.152298 1.087232 13 H 2.617141 2.777992 2.172145 1.088414 2.126637 14 O 2.381929 1.234423 2.374636 3.664258 4.814743 15 H 1.092456 2.143700 3.468860 4.054297 5.432783 16 H 1.096932 2.187958 2.885867 2.964308 4.274169 17 H 1.096895 2.188131 2.884347 2.958913 4.268751 18 C 8.165744 7.031442 5.630760 5.449177 4.335885 19 C 9.105199 8.122787 6.673338 6.215829 4.931588 20 C 9.821703 8.863413 7.439151 6.970536 5.710007 21 H 10.888291 9.898357 8.475643 8.036230 6.767966 22 H 9.778255 8.961316 7.540546 6.900352 5.613220 23 H 9.549977 8.518170 7.150307 6.838452 5.693091 24 H 9.906987 8.894143 7.456858 7.039737 5.767900 25 H 8.643807 7.803219 6.339828 5.683959 4.334281 26 H 7.850414 6.653058 5.307193 5.278990 4.299872 27 H 7.959384 6.790552 5.432986 5.348916 4.332466 28 Br 10.190086 8.885720 7.612904 7.711335 6.730454 6 7 8 9 10 6 C 0.000000 7 O 1.289883 0.000000 8 C 1.435157 2.412488 0.000000 9 C 2.455011 3.652743 1.380079 0.000000 10 H 3.441254 4.549989 2.144874 1.086927 0.000000 11 H 2.177422 2.691051 1.086236 2.139102 2.469041 12 H 2.159558 2.572927 3.411884 3.869486 4.956292 13 H 3.435058 4.482942 3.881785 3.407023 4.298365 14 O 5.102189 6.376201 4.220964 2.841107 2.500573 15 H 6.279420 7.546032 5.880841 4.628813 4.716490 16 H 5.313727 6.504252 5.235539 4.220766 4.653546 17 H 5.310292 6.499902 5.233670 4.220354 4.654064 18 C 2.990406 2.080036 3.293899 4.667576 5.231188 19 C 3.826850 2.597241 4.528603 5.901969 6.586679 20 C 4.686662 3.537434 5.358717 6.686477 7.342666 21 H 5.711062 4.538545 6.317252 7.662299 8.263311 22 H 4.822517 3.686537 5.702808 6.971026 7.728268 23 H 4.597765 3.643895 5.046300 6.312826 6.872365 24 H 4.645775 3.446157 5.255361 6.628319 7.251320 25 H 3.463281 2.176048 4.455467 5.774067 6.590225 26 H 2.925129 2.323029 2.953338 4.261188 4.736140 27 H 2.991491 2.310030 3.118661 4.429388 4.934415 28 Br 5.319170 4.565245 5.166537 6.402697 6.620391 11 12 13 14 15 11 H 0.000000 12 H 4.314855 0.000000 13 H 4.967996 2.460915 0.000000 14 O 4.865589 5.779587 4.007508 0.000000 15 H 6.766900 6.090056 3.702816 2.462414 0.000000 16 H 6.232355 4.777980 2.413731 3.110503 1.784678 17 H 6.229244 4.770988 2.405229 3.116180 1.784641 18 C 2.789824 4.652930 6.416608 7.505607 9.099544 19 C 4.212864 4.919476 7.056080 8.731959 10.102871 20 C 5.030516 5.642871 7.772115 9.463194 10.813129 21 H 5.885836 6.684452 8.845702 10.458832 11.873604 22 H 5.566507 5.368548 7.586408 9.668315 10.799737 23 H 4.636310 5.786334 7.691958 9.025792 10.493505 24 H 4.834742 5.749067 7.885321 9.460146 10.893070 25 H 4.392804 4.137727 6.421895 8.538704 9.681080 26 H 2.353336 4.759157 6.283968 7.047019 8.741501 27 H 2.573365 4.739493 6.333923 7.214750 8.862742 28 Br 4.267204 7.134575 8.739071 9.096067 11.021916 16 17 18 19 20 16 H 0.000000 17 H 1.765612 0.000000 18 C 8.236581 8.231368 0.000000 19 C 9.065828 9.089611 1.509866 0.000000 20 C 9.642632 9.919816 2.559650 1.538926 0.000000 21 H 10.728556 10.977328 3.283110 2.188635 1.094007 22 H 9.493773 9.851930 3.306969 2.192017 1.096059 23 H 9.357168 9.765991 2.577437 2.186780 1.094377 24 H 9.942245 9.833352 2.092484 1.091066 2.179375 25 H 8.571248 8.533019 2.086436 1.087393 2.190325 26 H 7.873704 8.057078 1.077151 2.274343 2.773777 27 H 8.167068 7.947141 1.076280 2.250372 3.544972 28 Br 10.355110 10.337770 2.494632 3.049426 3.505524 21 22 23 24 25 21 H 0.000000 22 H 1.774824 0.000000 23 H 1.753951 1.770319 0.000000 24 H 2.324063 2.918250 2.918927 0.000000 25 H 2.938292 2.345463 2.922311 1.760753 0.000000 26 H 3.568056 3.485118 2.350402 3.002675 2.862488 27 H 4.167860 4.275420 3.640093 2.470712 2.601518 28 Br 3.505820 4.588585 3.338035 2.813872 4.050516 26 27 28 26 H 0.000000 27 H 1.843535 0.000000 28 Br 2.681839 2.673464 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.091332 0.134503 0.030174 2 6 0 -4.862099 -0.775248 0.146996 3 6 0 -3.532632 -0.175832 0.020496 4 6 0 -3.315813 1.204215 -0.208685 5 6 0 -2.045270 1.728600 -0.323426 6 6 0 -0.872478 0.906605 -0.216647 7 8 0 0.295116 1.442406 -0.332581 8 6 0 -1.106315 -0.490495 0.013803 9 6 0 -2.385515 -0.996077 0.126276 10 1 0 -2.542714 -2.057518 0.299603 11 1 0 -0.252737 -1.157393 0.094800 12 1 0 -1.890195 2.790095 -0.500210 13 1 0 -4.166576 1.877067 -0.298775 14 8 0 -5.041542 -1.979421 0.350874 15 1 0 -6.985640 -0.481947 0.147064 16 1 0 -6.087863 0.915044 0.800890 17 1 0 -6.126131 0.639897 -0.942732 18 6 0 2.067753 0.361156 -0.209256 19 6 0 2.885105 1.628751 -0.278786 20 6 0 3.481696 2.068993 1.069754 21 1 0 4.575243 2.074199 1.038459 22 1 0 3.141221 3.072179 1.350894 23 1 0 3.196163 1.381043 1.871537 24 1 0 3.674563 1.438046 -1.007355 25 1 0 2.222989 2.384358 -0.694821 26 1 0 1.726030 -0.050678 0.725555 27 1 0 1.780324 -0.144590 -1.114786 28 35 0 4.010518 -1.198706 -0.084019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1165646 0.1498366 0.1344960 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1071.4193909185 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000449 -0.000157 0.000698 Ang= -0.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80312422 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026227 -0.000332424 -0.000023645 2 6 0.000276786 0.000940896 0.000033265 3 6 -0.000159391 -0.000200040 -0.000204394 4 6 0.000046894 -0.000086867 0.000060119 5 6 -0.000137850 0.000112236 -0.000142696 6 6 0.001031994 -0.000297962 0.000171936 7 8 -0.003059096 0.000734869 -0.000823313 8 6 -0.000350588 -0.000033781 0.000027156 9 6 0.000126201 -0.000099486 0.000193931 10 1 -0.000011017 0.000015351 -0.000016566 11 1 0.000060883 0.000032906 0.000046890 12 1 0.000015907 0.000034298 -0.000006868 13 1 -0.000003530 0.000014379 -0.000026470 14 8 -0.000148194 -0.000330589 0.000046835 15 1 -0.000003696 0.000018484 -0.000003659 16 1 0.000004592 0.000007695 0.000079853 17 1 0.000006544 0.000005265 -0.000082352 18 6 0.003441452 -0.000733922 0.001616760 19 6 -0.006754129 -0.002267956 0.005444059 20 6 0.000777777 0.000914907 -0.000244147 21 1 0.000214993 0.000193080 0.000128517 22 1 0.000215681 0.000268553 0.000014415 23 1 0.000128550 0.000125709 -0.000154529 24 1 0.003135637 -0.000298502 -0.000542036 25 1 0.002787040 0.000290467 -0.004487415 26 1 0.000788700 -0.000018241 -0.000091026 27 1 -0.000350580 -0.000038540 -0.000145591 28 35 -0.002055331 0.001029215 -0.000869029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754129 RMS 0.001360775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004485792 RMS 0.000585453 Search for a saddle point. Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00251 0.00322 0.00713 0.00861 0.01247 Eigenvalues --- 0.01405 0.01626 0.01652 0.01770 0.01930 Eigenvalues --- 0.01956 0.02058 0.02082 0.02165 0.02172 Eigenvalues --- 0.02188 0.02962 0.03585 0.04252 0.04816 Eigenvalues --- 0.05430 0.05718 0.05722 0.06013 0.06406 Eigenvalues --- 0.06953 0.07241 0.07436 0.08121 0.08610 Eigenvalues --- 0.09509 0.11015 0.12276 0.14569 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16072 0.20425 Eigenvalues --- 0.22000 0.22920 0.23995 0.24954 0.24999 Eigenvalues --- 0.25000 0.25000 0.25184 0.28501 0.29094 Eigenvalues --- 0.32370 0.34019 0.34019 0.34530 0.34811 Eigenvalues --- 0.34813 0.34816 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36663 0.36666 0.38218 Eigenvalues --- 0.39029 0.42206 0.42454 0.46699 0.49173 Eigenvalues --- 0.70034 0.77596 0.89218 Eigenvectors required to have negative eigenvalues: D68 D65 D66 D71 D63 1 0.34156 0.33787 0.33359 0.33358 0.32990 D67 D69 D64 D70 R16 1 0.32843 0.32561 0.32474 0.32045 -0.03100 RFO step: Lambda0=9.263641962D-05 Lambda=-7.27008759D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03136223 RMS(Int)= 0.00066023 Iteration 2 RMS(Cart)= 0.00073605 RMS(Int)= 0.00005335 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00005335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00003 0.00000 0.00020 0.00020 2.89852 R2 2.06444 0.00001 0.00000 0.00003 0.00003 2.06447 R3 2.07290 -0.00003 0.00000 -0.00009 -0.00009 2.07281 R4 2.07283 0.00003 0.00000 0.00010 0.00010 2.07293 R5 2.76623 -0.00011 0.00000 -0.00056 -0.00056 2.76567 R6 2.33272 0.00014 0.00000 0.00026 0.00026 2.33299 R7 2.67519 0.00003 0.00000 0.00012 0.00012 2.67531 R8 2.67239 0.00013 0.00000 0.00053 0.00053 2.67292 R9 2.60647 -0.00002 0.00000 -0.00005 -0.00005 2.60642 R10 2.05680 0.00003 0.00000 0.00013 0.00013 2.05693 R11 2.71393 0.00013 0.00000 0.00062 0.00062 2.71454 R12 2.05457 0.00001 0.00000 0.00007 0.00007 2.05464 R13 2.43753 -0.00072 0.00000 -0.00194 -0.00194 2.43558 R14 2.71205 0.00023 0.00000 0.00101 0.00101 2.71307 R15 3.93070 0.00055 0.00000 0.02049 0.02050 3.95120 R16 4.11213 0.00130 0.00000 0.04474 0.04476 4.15689 R17 2.60797 -0.00010 0.00000 -0.00041 -0.00041 2.60756 R18 2.05269 0.00005 0.00000 0.00031 0.00031 2.05300 R19 2.05399 0.00000 0.00000 0.00001 0.00001 2.05401 R20 2.85323 -0.00207 0.00000 -0.00724 -0.00720 2.84604 R21 2.03552 -0.00048 0.00000 -0.00195 -0.00195 2.03357 R22 2.03387 0.00018 0.00000 0.00040 0.00040 2.03427 R23 4.71417 -0.00173 0.00000 -0.00928 -0.00934 4.70483 R24 2.90815 0.00183 0.00000 0.00351 0.00351 2.91166 R25 2.06182 0.00093 0.00000 0.00146 0.00151 2.06333 R26 2.05488 0.00449 0.00000 0.01468 0.01468 2.06955 R27 2.06737 0.00023 0.00000 0.00159 0.00159 2.06897 R28 2.07125 0.00019 0.00000 0.00012 0.00012 2.07137 R29 2.06807 -0.00005 0.00000 -0.00007 -0.00007 2.06801 R30 5.31745 0.00149 0.00000 0.11074 0.11074 5.42819 A1 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A2 1.94553 -0.00014 0.00000 -0.00124 -0.00124 1.94429 A3 1.94581 0.00013 0.00000 0.00124 0.00124 1.94705 A4 1.90597 0.00003 0.00000 -0.00010 -0.00010 1.90587 A5 1.90596 -0.00003 0.00000 0.00013 0.00013 1.90609 A6 1.87071 0.00000 0.00000 -0.00003 -0.00003 1.87068 A7 2.06966 -0.00001 0.00000 0.00004 -0.00013 2.06953 A8 2.06542 -0.00004 0.00000 -0.00022 -0.00038 2.06504 A9 2.14808 0.00005 0.00000 0.00038 0.00022 2.14830 A10 2.15589 0.00000 0.00000 0.00008 0.00008 2.15597 A11 2.08602 0.00001 0.00000 0.00001 0.00001 2.08604 A12 2.04127 -0.00001 0.00000 -0.00009 -0.00009 2.04117 A13 2.12372 0.00004 0.00000 0.00026 0.00026 2.12398 A14 2.09016 -0.00002 0.00000 -0.00017 -0.00017 2.08999 A15 2.06930 -0.00001 0.00000 -0.00009 -0.00009 2.06921 A16 2.12757 0.00000 0.00000 -0.00002 -0.00002 2.12756 A17 2.11309 0.00000 0.00000 0.00005 0.00004 2.11313 A18 2.04252 0.00000 0.00000 -0.00003 -0.00003 2.04250 A19 2.08837 0.00023 0.00000 0.00178 0.00178 2.09014 A20 2.02202 -0.00006 0.00000 -0.00037 -0.00037 2.02165 A21 2.17280 -0.00017 0.00000 -0.00141 -0.00141 2.17139 A22 2.15336 -0.00006 0.00000 0.00410 0.00408 2.15744 A23 1.02379 0.00013 0.00000 -0.00661 -0.00657 1.01722 A24 2.11851 0.00002 0.00000 0.00022 0.00022 2.11874 A25 2.07329 -0.00007 0.00000 -0.00085 -0.00085 2.07244 A26 2.09137 0.00005 0.00000 0.00062 0.00062 2.09199 A27 2.13328 0.00001 0.00000 -0.00001 -0.00001 2.13327 A28 2.04995 -0.00002 0.00000 -0.00020 -0.00020 2.04975 A29 2.09995 0.00002 0.00000 0.00021 0.00021 2.10016 A30 1.59299 0.00113 0.00000 0.00917 0.00912 1.60211 A31 1.55063 -0.00085 0.00000 -0.01626 -0.01627 1.53437 A32 1.53758 -0.00034 0.00000 -0.00269 -0.00262 1.53497 A33 2.13257 -0.00041 0.00000 0.00352 0.00356 2.13614 A34 2.09477 0.00030 0.00000 -0.00431 -0.00434 2.09043 A35 1.67668 0.00092 0.00000 0.02629 0.02641 1.70309 A36 2.05532 0.00011 0.00000 0.00046 0.00039 2.05572 A37 1.53522 -0.00096 0.00000 -0.01614 -0.01617 1.51905 A38 1.52718 0.00007 0.00000 -0.00120 -0.00122 1.52596 A39 1.99289 0.00034 0.00000 0.00447 0.00450 1.99739 A40 1.85012 0.00054 0.00000 0.01686 0.01695 1.86707 A41 1.84562 -0.00002 0.00000 0.00374 0.00370 1.84932 A42 1.93333 -0.00052 0.00000 -0.00368 -0.00394 1.92939 A43 1.95253 -0.00069 0.00000 -0.00964 -0.00965 1.94288 A44 1.88237 0.00045 0.00000 -0.01110 -0.01118 1.87119 A45 1.94314 0.00021 0.00000 0.00256 0.00255 1.94569 A46 1.94569 0.00028 0.00000 0.00504 0.00504 1.95073 A47 1.94016 0.00014 0.00000 0.00071 0.00070 1.94087 A48 1.88966 -0.00029 0.00000 -0.00456 -0.00457 1.88509 A49 1.85954 -0.00013 0.00000 -0.00333 -0.00333 1.85621 A50 1.88219 -0.00025 0.00000 -0.00102 -0.00102 1.88117 A51 1.60186 -0.00122 0.00000 -0.02905 -0.02904 1.57282 A52 1.74667 -0.00113 0.00000 -0.00930 -0.00928 1.73740 A53 0.80184 -0.00015 0.00000 -0.00786 -0.00810 0.79374 A54 3.17714 0.00007 0.00000 -0.00251 -0.00249 3.17466 A55 3.26967 0.00205 0.00000 0.03546 0.03553 3.30520 A56 3.05554 -0.00018 0.00000 -0.00324 -0.00325 3.05229 A57 3.15636 -0.00091 0.00000 -0.01550 -0.01543 3.14094 D1 3.13945 -0.00009 0.00000 -0.02282 -0.02282 3.11663 D2 -0.00890 0.00016 0.00000 0.01016 0.01016 0.00126 D3 -1.04712 -0.00014 0.00000 -0.02370 -0.02369 -1.07081 D4 2.08772 0.00011 0.00000 0.00929 0.00928 2.09701 D5 1.04267 -0.00014 0.00000 -0.02374 -0.02374 1.01893 D6 -2.10567 0.00011 0.00000 0.00924 0.00924 -2.09643 D7 -0.00316 0.00012 0.00000 0.01744 0.01745 0.01428 D8 3.14051 0.00011 0.00000 0.01812 0.01813 -3.12455 D9 -3.13766 -0.00014 0.00000 -0.01720 -0.01720 3.12832 D10 0.00601 -0.00015 0.00000 -0.01652 -0.01652 -0.01052 D11 -3.14014 -0.00003 0.00000 -0.00146 -0.00146 3.14158 D12 0.00081 0.00000 0.00000 0.00036 0.00036 0.00117 D13 -0.00057 -0.00002 0.00000 -0.00213 -0.00213 -0.00270 D14 3.14037 0.00001 0.00000 -0.00030 -0.00030 3.14007 D15 3.13974 0.00003 0.00000 0.00113 0.00113 3.14087 D16 0.00083 -0.00001 0.00000 -0.00012 -0.00012 0.00072 D17 0.00009 0.00003 0.00000 0.00177 0.00177 0.00186 D18 -3.13881 -0.00001 0.00000 0.00051 0.00052 -3.13830 D19 -0.00047 0.00002 0.00000 0.00123 0.00122 0.00075 D20 3.14077 0.00003 0.00000 0.00156 0.00155 -3.14086 D21 -3.14142 -0.00001 0.00000 -0.00058 -0.00058 3.14118 D22 -0.00019 0.00000 0.00000 -0.00025 -0.00025 -0.00044 D23 3.14009 0.00002 0.00000 -0.00030 -0.00031 3.13978 D24 0.00189 -0.00002 0.00000 0.00012 0.00013 0.00202 D25 -0.00117 0.00001 0.00000 -0.00062 -0.00063 -0.00179 D26 -3.13936 -0.00003 0.00000 -0.00020 -0.00019 -3.13955 D27 -3.13499 -0.00031 0.00000 -0.03829 -0.03830 3.10989 D28 0.00289 -0.00027 0.00000 -0.03875 -0.03877 -0.03588 D29 -0.00236 0.00002 0.00000 -0.00049 -0.00049 -0.00285 D30 3.13352 0.00004 0.00000 -0.00173 -0.00174 3.13178 D31 -3.14037 -0.00002 0.00000 -0.00005 -0.00004 -3.14041 D32 -0.00449 -0.00001 0.00000 -0.00130 -0.00128 -0.00578 D33 2.86779 0.00019 0.00000 -0.04223 -0.04226 2.82553 D34 -0.33549 0.00009 0.00000 -0.04590 -0.04584 -0.38133 D35 -3.04159 0.00004 0.00000 0.00130 0.00131 -3.04028 D36 -0.90926 -0.00039 0.00000 0.00452 0.00450 -0.90476 D37 1.14722 -0.00023 0.00000 0.00587 0.00590 1.15312 D38 0.18606 0.00022 0.00000 0.00455 0.00456 0.19062 D39 2.31839 -0.00022 0.00000 0.00776 0.00775 2.32613 D40 -1.90832 -0.00005 0.00000 0.00911 0.00915 -1.89917 D41 -0.26387 0.00053 0.00000 -0.00341 -0.00338 -0.26725 D42 2.87719 0.00006 0.00000 0.00793 0.00787 2.88506 D43 -0.18092 0.00017 0.00000 0.00980 0.00975 -0.17117 D44 0.00144 -0.00003 0.00000 -0.00049 -0.00048 0.00096 D45 3.14027 0.00001 0.00000 0.00080 0.00080 3.14107 D46 -3.13438 -0.00004 0.00000 0.00078 0.00078 -3.13360 D47 0.00445 0.00000 0.00000 0.00206 0.00206 0.00651 D48 1.81955 -0.00046 0.00000 -0.01533 -0.01538 1.80417 D49 -2.33040 -0.00052 0.00000 -0.00519 -0.00522 -2.33562 D50 -0.33472 0.00022 0.00000 -0.00866 -0.00869 -0.34340 D51 0.25861 -0.00016 0.00000 -0.00194 -0.00195 0.25666 D52 2.39184 -0.00022 0.00000 0.00820 0.00821 2.40005 D53 -1.89566 0.00051 0.00000 0.00472 0.00474 -1.89091 D54 -2.91838 -0.00019 0.00000 -0.01318 -0.01321 -2.93159 D55 -0.78514 -0.00025 0.00000 -0.00303 -0.00306 -0.78820 D56 1.21054 0.00048 0.00000 -0.00651 -0.00652 1.20402 D57 -1.33682 0.00045 0.00000 0.00017 0.00005 -1.33677 D58 0.79642 0.00039 0.00000 0.01031 0.01020 0.80662 D59 2.79211 0.00113 0.00000 0.00684 0.00674 2.79885 D60 -0.37982 -0.00022 0.00000 0.00290 0.00283 -0.37699 D61 -2.51187 0.00028 0.00000 0.00037 0.00045 -2.51142 D62 1.71340 0.00011 0.00000 -0.00127 -0.00122 1.71218 D63 2.05744 0.00028 0.00000 0.07177 0.07180 2.12924 D64 -2.11352 0.00025 0.00000 0.07120 0.07124 -2.04229 D65 -0.01287 0.00021 0.00000 0.07382 0.07385 0.06098 D66 -0.02956 -0.00028 0.00000 0.04952 0.04952 0.01996 D67 2.08266 -0.00031 0.00000 0.04896 0.04896 2.13162 D68 -2.09987 -0.00035 0.00000 0.05157 0.05157 -2.04830 D69 -2.13038 -0.00003 0.00000 0.07267 0.07264 -2.05774 D70 -0.01816 -0.00006 0.00000 0.07211 0.07208 0.05391 D71 2.08249 -0.00010 0.00000 0.07472 0.07469 2.15718 D72 -0.68221 0.00032 0.00000 0.01332 0.01311 -0.66910 D73 1.48855 0.00078 0.00000 0.02764 0.02749 1.51604 D74 -2.65252 -0.00011 0.00000 0.00608 0.00602 -2.64650 D75 0.32451 -0.00034 0.00000 0.00585 0.00583 0.33034 D76 -1.85504 -0.00032 0.00000 0.00373 0.00373 -1.85131 D77 2.29784 0.00046 0.00000 0.02191 0.02189 2.31973 D78 0.53570 -0.00046 0.00000 -0.00843 -0.00824 0.52746 Item Value Threshold Converged? Maximum Force 0.004486 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.156416 0.001800 NO RMS Displacement 0.031539 0.001200 NO Predicted change in Energy=-3.285421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124563 0.010681 0.035372 2 6 0 -0.067208 0.043532 1.567777 3 6 0 1.242491 0.011241 2.220130 4 6 0 2.467791 -0.032132 1.512313 5 6 0 3.681801 -0.061561 2.166276 6 6 0 3.772231 -0.050832 3.599861 7 8 0 4.928651 -0.081408 4.168110 8 6 0 2.522421 -0.010283 4.305232 9 6 0 1.318013 0.019709 3.632534 10 1 0 0.381876 0.049747 4.184049 11 1 0 2.535421 -0.009990 5.391556 12 1 0 4.616899 -0.094116 1.612482 13 1 0 2.462716 -0.041742 0.423887 14 8 0 -1.131318 0.067570 2.193268 15 1 0 -1.174063 0.015636 -0.267977 16 1 0 0.381658 0.879536 -0.402790 17 1 0 0.363268 -0.885604 -0.367109 18 6 0 5.202331 -0.015131 6.239944 19 6 0 6.698540 0.064136 6.087353 20 6 0 7.288706 1.469608 6.311792 21 1 0 8.032378 1.468527 7.115314 22 1 0 7.768779 1.858267 5.406276 23 1 0 6.513137 2.181448 6.610722 24 1 0 7.129160 -0.649422 6.792744 25 1 0 6.918318 -0.303697 5.079499 26 1 0 4.577189 0.860655 6.254950 27 1 0 4.720844 -0.976344 6.295376 28 35 0 5.122371 0.043400 8.727661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533829 0.000000 3 C 2.577209 1.463530 0.000000 4 C 2.983871 2.536735 1.415714 0.000000 5 C 4.362841 3.797936 2.440990 1.379259 0.000000 6 C 5.281512 4.345062 2.882203 2.461660 1.436475 7 O 6.528627 5.633468 4.170250 3.620983 2.358467 8 C 5.023810 3.768652 2.446698 2.793539 2.433501 9 C 3.875652 2.486489 1.414446 2.412470 2.782807 10 H 4.179656 2.654543 2.144556 3.390564 3.869536 11 H 5.980355 4.625779 3.424917 3.879896 3.423344 12 H 4.997972 4.686343 3.430301 2.152334 1.087270 13 H 2.616812 2.777818 2.172152 1.088480 2.126612 14 O 2.381870 1.234563 2.374629 3.664318 4.814926 15 H 1.092472 2.143804 3.468491 4.053988 5.432400 16 H 1.096885 2.187126 2.893904 2.975014 4.286806 17 H 1.096949 2.189152 2.875964 2.947823 4.255555 18 C 8.177602 7.042771 5.642688 5.461547 4.348441 19 C 9.120530 8.136483 6.687801 6.232135 4.948875 20 C 9.822346 8.868419 7.444814 6.966452 5.704345 21 H 10.898926 9.920135 8.496415 8.038049 6.764737 22 H 9.724456 8.912353 7.493695 6.843759 5.557583 23 H 9.592003 8.561713 7.194915 6.874484 5.727186 24 H 9.935507 8.920100 7.483191 7.070528 5.799489 25 H 8.668577 7.826260 6.363190 5.710145 4.361255 26 H 7.842964 6.648888 5.302969 5.266805 4.285961 27 H 7.977458 6.805570 5.448109 5.370799 4.354987 28 Br 10.153190 8.842831 7.576440 7.688546 6.718484 6 7 8 9 10 6 C 0.000000 7 O 1.288856 0.000000 8 C 1.435694 2.411184 0.000000 9 C 2.455449 3.651544 1.379862 0.000000 10 H 3.441787 4.548695 2.144812 1.086933 0.000000 11 H 2.177507 2.688768 1.086402 2.139421 2.469695 12 H 2.159864 2.574603 3.412443 3.869911 4.956720 13 H 3.435364 4.483482 3.881931 3.407277 4.298498 14 O 5.102677 6.375376 4.220930 2.841302 2.500656 15 H 6.279364 7.545290 5.880383 4.628654 4.716211 16 H 5.327550 6.518564 5.247867 4.230827 4.661292 17 H 5.296671 6.485188 5.221005 4.210495 4.646318 18 C 3.002748 2.090883 3.305307 4.678432 5.240963 19 C 3.842411 2.614801 4.541087 5.914236 6.597197 20 C 4.693816 3.545544 5.379019 6.702970 7.365297 21 H 5.728500 4.552080 6.359487 7.701398 8.314772 22 H 4.783325 3.655369 5.676976 6.938216 7.702657 23 H 4.643374 3.687474 5.103409 6.366477 6.930025 24 H 4.671379 3.471827 5.274302 6.648616 7.267735 25 H 3.485848 2.199731 4.473198 5.793248 6.606953 26 H 2.920319 2.316444 2.963445 4.266906 4.748353 27 H 3.003704 2.317188 3.118816 4.434198 4.933275 28 Br 5.303403 4.565371 5.130351 6.358775 6.566333 11 12 13 14 15 11 H 0.000000 12 H 4.315209 0.000000 13 H 4.968302 2.460895 0.000000 14 O 4.866213 5.779745 4.007460 0.000000 15 H 6.766922 6.089616 3.702449 2.462164 0.000000 16 H 6.245350 4.790259 2.421353 3.112540 1.784592 17 H 6.216685 4.758005 2.396969 3.114138 1.784782 18 C 2.798607 4.665015 6.429052 7.516483 9.111113 19 C 4.221515 4.937889 7.073066 8.744746 10.117829 20 C 5.062586 5.627371 7.761558 9.477592 10.817849 21 H 5.947596 6.662470 8.836133 10.495834 11.890435 22 H 5.556856 5.304623 7.522536 9.630251 10.750203 23 H 4.702233 5.810018 7.721749 9.078549 10.540412 24 H 4.845064 5.784024 7.918795 9.481811 10.919688 25 H 4.403798 4.166613 6.449476 8.559486 9.704850 26 H 2.381657 4.739797 6.267903 7.050765 8.737250 27 H 2.554761 4.766406 6.359796 7.222523 8.877587 28 Br 4.221937 7.134436 8.719729 9.044749 10.980316 16 17 18 19 20 16 H 0.000000 17 H 1.765596 0.000000 18 C 8.256223 8.235739 0.000000 19 C 9.093395 9.093831 1.506057 0.000000 20 C 9.650964 9.905375 2.561752 1.540786 0.000000 21 H 10.742547 10.970134 3.313108 2.192748 1.094850 22 H 9.448424 9.782761 3.285008 2.197313 1.096123 23 H 9.406347 9.793764 2.584695 2.188904 1.094342 24 H 9.982094 9.853759 2.102519 1.091867 2.178774 25 H 8.612982 8.542415 2.091534 1.095159 2.190969 26 H 7.869456 8.041034 1.076118 2.272149 2.779637 27 H 8.193794 7.961496 1.076491 2.244360 3.546388 28 Br 10.321754 10.306646 2.489690 3.075055 3.544503 21 22 23 24 25 21 H 0.000000 22 H 1.772623 0.000000 23 H 1.752417 1.769682 0.000000 24 H 2.324987 2.935968 2.902834 0.000000 25 H 2.920009 2.346094 2.946992 1.760450 0.000000 26 H 3.612211 3.449888 2.370435 3.013655 2.866756 27 H 4.197137 4.256223 3.644641 2.480774 2.599943 28 Br 3.619226 4.618313 3.314651 2.872475 4.081052 26 27 28 26 H 0.000000 27 H 1.843051 0.000000 28 Br 2.660719 2.667791 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.080896 0.130366 0.069313 2 6 0 -4.848230 -0.777883 0.160145 3 6 0 -3.522092 -0.173813 0.024582 4 6 0 -3.310451 1.212361 -0.170293 5 6 0 -2.042738 1.741608 -0.293397 6 6 0 -0.867192 0.918333 -0.231978 7 8 0 0.297627 1.456332 -0.354051 8 6 0 -1.096136 -0.485593 -0.037566 9 6 0 -2.372456 -0.995654 0.084359 10 1 0 -2.525863 -2.061722 0.230611 11 1 0 -0.240261 -1.153265 0.006723 12 1 0 -1.891832 2.808030 -0.442143 13 1 0 -4.163295 1.886515 -0.224724 14 8 0 -5.024017 -1.989850 0.316284 15 1 0 -6.972979 -0.492753 0.166294 16 1 0 -6.080629 0.886111 0.864301 17 1 0 -6.117134 0.666210 -0.887167 18 6 0 2.087368 0.382554 -0.229078 19 6 0 2.905176 1.644891 -0.305908 20 6 0 3.491026 2.108004 1.041804 21 1 0 4.582535 2.182581 1.000041 22 1 0 3.095866 3.085192 1.342533 23 1 0 3.261213 1.394734 1.839310 24 1 0 3.703239 1.464192 -1.028831 25 1 0 2.244921 2.405718 -0.735535 26 1 0 1.734852 -0.020024 0.704567 27 1 0 1.801109 -0.124838 -1.134308 28 35 0 3.980546 -1.225417 -0.059184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0934326 0.1509680 0.1349625 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.8504975360 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000753 -0.000075 0.000681 Ang= 0.12 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80356285 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002060 0.001034948 -0.000065569 2 6 0.000162381 -0.003669703 0.000109931 3 6 -0.000134241 0.000826924 -0.000178072 4 6 0.000085225 0.000216759 0.000021345 5 6 -0.000160458 0.000020874 -0.000133322 6 6 0.000807970 -0.000215530 0.000423007 7 8 -0.001567810 0.000506239 -0.001267256 8 6 -0.000345110 -0.000136613 0.000045999 9 6 0.000127593 0.000199999 0.000153099 10 1 -0.000017593 -0.000029080 -0.000016731 11 1 0.000054184 0.000083267 0.000029037 12 1 0.000012121 -0.000018530 -0.000002182 13 1 -0.000007894 0.000069740 -0.000011656 14 8 -0.000131172 0.001303202 0.000041244 15 1 0.000000131 0.000097289 0.000000115 16 1 0.000052814 0.000044667 -0.000261255 17 1 -0.000034687 0.000054454 0.000238265 18 6 0.001247461 -0.001664117 0.003157196 19 6 -0.002284190 -0.002067725 0.000615647 20 6 0.000469189 0.001419683 0.000300698 21 1 0.000163169 -0.000285171 -0.000198648 22 1 -0.000230063 -0.000133919 -0.000208751 23 1 -0.000126890 -0.000202185 0.000122988 24 1 0.001242389 -0.000245565 0.000177400 25 1 0.000935711 0.001403963 -0.000257023 26 1 0.000727877 0.000350054 -0.000669378 27 1 -0.000441156 0.000270948 -0.000476347 28 35 -0.000609011 0.000765128 -0.001689779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669703 RMS 0.000841552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830416 RMS 0.000329391 Search for a saddle point. Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00405 0.00322 0.00513 0.00922 0.01240 Eigenvalues --- 0.01457 0.01631 0.01654 0.01769 0.01931 Eigenvalues --- 0.01959 0.02057 0.02080 0.02154 0.02172 Eigenvalues --- 0.02174 0.02941 0.03598 0.04252 0.04817 Eigenvalues --- 0.05432 0.05716 0.05721 0.05991 0.06383 Eigenvalues --- 0.06953 0.07241 0.07414 0.08115 0.08541 Eigenvalues --- 0.09518 0.10990 0.12316 0.14552 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16076 0.20420 Eigenvalues --- 0.22000 0.22920 0.23995 0.24928 0.24992 Eigenvalues --- 0.25000 0.25000 0.25117 0.28502 0.29094 Eigenvalues --- 0.32343 0.34019 0.34019 0.34530 0.34811 Eigenvalues --- 0.34813 0.34816 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36663 0.36666 0.38217 Eigenvalues --- 0.39029 0.42205 0.42454 0.46699 0.49173 Eigenvalues --- 0.70027 0.77556 0.89217 Eigenvectors required to have negative eigenvalues: D65 D71 D63 D69 D64 1 0.32452 0.32273 0.31770 0.31591 0.31258 D70 D68 D66 D67 R30 1 0.31079 0.30403 0.29721 0.29209 0.11811 RFO step: Lambda0=2.929083936D-04 Lambda=-7.32655319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04764727 RMS(Int)= 0.00220950 Iteration 2 RMS(Cart)= 0.00233685 RMS(Int)= 0.00016090 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00016081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89852 0.00006 0.00000 0.00035 0.00035 2.89887 R2 2.06447 0.00000 0.00000 0.00003 0.00003 2.06450 R3 2.07281 0.00016 0.00000 0.00044 0.00044 2.07325 R4 2.07293 -0.00014 0.00000 -0.00038 -0.00038 2.07256 R5 2.76567 -0.00010 0.00000 -0.00067 -0.00067 2.76501 R6 2.33299 0.00016 0.00000 0.00037 0.00037 2.33336 R7 2.67531 0.00005 0.00000 0.00019 0.00019 2.67551 R8 2.67292 0.00010 0.00000 0.00059 0.00059 2.67351 R9 2.60642 -0.00002 0.00000 -0.00006 -0.00006 2.60636 R10 2.05693 0.00001 0.00000 0.00011 0.00011 2.05704 R11 2.71454 0.00013 0.00000 0.00077 0.00077 2.71532 R12 2.05464 0.00001 0.00000 0.00007 0.00007 2.05471 R13 2.43558 -0.00060 0.00000 -0.00222 -0.00222 2.43337 R14 2.71307 0.00024 0.00000 0.00141 0.00141 2.71448 R15 3.95120 0.00042 0.00000 0.02171 0.02170 3.97290 R16 4.15689 0.00076 0.00000 0.05154 0.05156 4.20845 R17 2.60756 -0.00009 0.00000 -0.00044 -0.00044 2.60712 R18 2.05300 0.00003 0.00000 0.00028 0.00028 2.05329 R19 2.05401 0.00001 0.00000 0.00003 0.00003 2.05404 R20 2.84604 -0.00085 0.00000 -0.00479 -0.00474 2.84130 R21 2.03357 -0.00014 0.00000 -0.00167 -0.00167 2.03190 R22 2.03427 -0.00007 0.00000 0.00002 0.00002 2.03429 R23 4.70483 -0.00183 0.00000 -0.02818 -0.02821 4.67663 R24 2.91166 0.00084 0.00000 0.00611 0.00611 2.91778 R25 2.06333 0.00060 0.00000 0.00191 0.00203 2.06536 R26 2.06955 0.00032 0.00000 0.01083 0.01082 2.08037 R27 2.06897 -0.00004 0.00000 -0.00046 -0.00046 2.06850 R28 2.07137 0.00003 0.00000 0.00050 0.00050 2.07187 R29 2.06801 -0.00001 0.00000 0.00058 0.00058 2.06858 R30 5.42819 0.00042 0.00000 0.09256 0.09251 5.52070 A1 1.88940 -0.00001 0.00000 -0.00006 -0.00006 1.88934 A2 1.94429 0.00039 0.00000 0.00197 0.00197 1.94626 A3 1.94705 -0.00037 0.00000 -0.00183 -0.00183 1.94522 A4 1.90587 -0.00012 0.00000 -0.00045 -0.00045 1.90542 A5 1.90609 0.00012 0.00000 0.00049 0.00049 1.90658 A6 1.87068 -0.00001 0.00000 -0.00011 -0.00011 1.87057 A7 2.06953 0.00002 0.00000 0.00073 -0.00041 2.06912 A8 2.06504 -0.00003 0.00000 0.00032 -0.00082 2.06422 A9 2.14830 0.00003 0.00000 0.00104 -0.00010 2.14820 A10 2.15597 0.00002 0.00000 0.00012 0.00012 2.15609 A11 2.08604 0.00000 0.00000 0.00003 0.00003 2.08607 A12 2.04117 -0.00001 0.00000 -0.00015 -0.00015 2.04102 A13 2.12398 0.00003 0.00000 0.00031 0.00031 2.12430 A14 2.08999 -0.00003 0.00000 -0.00027 -0.00027 2.08973 A15 2.06921 0.00000 0.00000 -0.00005 -0.00005 2.06916 A16 2.12756 0.00002 0.00000 0.00009 0.00009 2.12765 A17 2.11313 -0.00001 0.00000 0.00002 0.00002 2.11316 A18 2.04250 -0.00001 0.00000 -0.00012 -0.00012 2.04238 A19 2.09014 0.00023 0.00000 0.00217 0.00217 2.09231 A20 2.02165 -0.00008 0.00000 -0.00059 -0.00059 2.02106 A21 2.17139 -0.00015 0.00000 -0.00158 -0.00158 2.16981 A22 2.15744 -0.00024 0.00000 0.00162 0.00160 2.15904 A23 1.01722 -0.00028 0.00000 -0.00596 -0.00592 1.01130 A24 2.11874 0.00003 0.00000 0.00029 0.00029 2.11902 A25 2.07244 -0.00007 0.00000 -0.00092 -0.00092 2.07151 A26 2.09199 0.00004 0.00000 0.00064 0.00064 2.09263 A27 2.13327 0.00002 0.00000 0.00005 0.00005 2.13332 A28 2.04975 -0.00003 0.00000 -0.00032 -0.00032 2.04943 A29 2.10016 0.00001 0.00000 0.00027 0.00027 2.10043 A30 1.60211 0.00039 0.00000 0.00972 0.00967 1.61178 A31 1.53437 -0.00059 0.00000 -0.01954 -0.01949 1.51488 A32 1.53497 -0.00018 0.00000 -0.00678 -0.00682 1.52814 A33 2.13614 -0.00044 0.00000 -0.00543 -0.00538 2.13076 A34 2.09043 0.00031 0.00000 0.00412 0.00403 2.09446 A35 1.70309 0.00043 0.00000 0.02259 0.02269 1.72578 A36 2.05572 0.00012 0.00000 0.00056 0.00045 2.05617 A37 1.51905 -0.00040 0.00000 -0.01113 -0.01110 1.50795 A38 1.52596 0.00035 0.00000 0.00458 0.00443 1.53038 A39 1.99739 -0.00012 0.00000 0.00246 0.00248 1.99988 A40 1.86707 0.00034 0.00000 0.01387 0.01394 1.88101 A41 1.84932 0.00006 0.00000 0.00842 0.00841 1.85773 A42 1.92939 -0.00017 0.00000 -0.00366 -0.00382 1.92558 A43 1.94288 -0.00032 0.00000 -0.01299 -0.01303 1.92985 A44 1.87119 0.00027 0.00000 -0.00747 -0.00761 1.86358 A45 1.94569 -0.00020 0.00000 0.00096 0.00096 1.94665 A46 1.95073 -0.00031 0.00000 0.00010 0.00010 1.95083 A47 1.94087 -0.00019 0.00000 0.00122 0.00122 1.94208 A48 1.88509 0.00023 0.00000 0.00075 0.00075 1.88585 A49 1.85621 0.00027 0.00000 0.00141 0.00141 1.85762 A50 1.88117 0.00024 0.00000 -0.00457 -0.00457 1.87660 A51 1.57282 -0.00090 0.00000 -0.03275 -0.03262 1.54019 A52 1.73740 -0.00009 0.00000 -0.00931 -0.00930 1.72809 A53 0.79374 0.00008 0.00000 -0.00576 -0.00602 0.78772 A54 3.17466 -0.00052 0.00000 -0.00434 -0.00432 3.17034 A55 3.30520 0.00082 0.00000 0.03231 0.03236 3.33756 A56 3.05229 0.00009 0.00000 -0.00502 -0.00504 3.04725 A57 3.14094 -0.00073 0.00000 -0.01675 -0.01675 3.12419 D1 3.11663 0.00051 0.00000 0.03953 0.03951 -3.12704 D2 0.00126 -0.00052 0.00000 -0.04657 -0.04655 -0.04529 D3 -1.07081 0.00059 0.00000 0.04013 0.04011 -1.03070 D4 2.09701 -0.00044 0.00000 -0.04597 -0.04595 2.05106 D5 1.01893 0.00059 0.00000 0.04009 0.04007 1.05900 D6 -2.09643 -0.00044 0.00000 -0.04601 -0.04599 -2.14243 D7 0.01428 -0.00045 0.00000 -0.03767 -0.03767 -0.02339 D8 -3.12455 -0.00051 0.00000 -0.04094 -0.04094 3.11770 D9 3.12832 0.00064 0.00000 0.05279 0.05278 -3.10208 D10 -0.01052 0.00057 0.00000 0.04952 0.04952 0.03900 D11 3.14158 0.00004 0.00000 0.00047 0.00047 -3.14113 D12 0.00117 0.00001 0.00000 0.00031 0.00030 0.00148 D13 -0.00270 0.00010 0.00000 0.00366 0.00366 0.00095 D14 3.14007 0.00007 0.00000 0.00349 0.00349 -3.13962 D15 3.14087 -0.00004 0.00000 -0.00108 -0.00108 3.13979 D16 0.00072 0.00002 0.00000 0.00070 0.00071 0.00142 D17 0.00186 -0.00010 0.00000 -0.00414 -0.00413 -0.00228 D18 -3.13830 -0.00005 0.00000 -0.00235 -0.00235 -3.14064 D19 0.00075 -0.00004 0.00000 -0.00053 -0.00053 0.00022 D20 -3.14086 -0.00006 0.00000 -0.00131 -0.00131 3.14101 D21 3.14118 -0.00001 0.00000 -0.00037 -0.00037 3.14081 D22 -0.00044 -0.00002 0.00000 -0.00115 -0.00115 -0.00159 D23 3.13978 -0.00003 0.00000 -0.00156 -0.00157 3.13821 D24 0.00202 -0.00003 0.00000 -0.00219 -0.00218 -0.00017 D25 -0.00179 -0.00002 0.00000 -0.00081 -0.00082 -0.00261 D26 -3.13955 -0.00001 0.00000 -0.00144 -0.00143 -3.14099 D27 3.10989 -0.00013 0.00000 -0.03439 -0.03436 3.07554 D28 -0.03588 -0.00013 0.00000 -0.03369 -0.03368 -0.06956 D29 -0.00285 0.00003 0.00000 0.00173 0.00172 -0.00113 D30 3.13178 0.00006 0.00000 0.00223 0.00222 3.13400 D31 -3.14041 0.00003 0.00000 0.00105 0.00107 -3.13934 D32 -0.00578 0.00006 0.00000 0.00155 0.00156 -0.00422 D33 2.82553 0.00011 0.00000 -0.02831 -0.02840 2.79713 D34 -0.38133 0.00018 0.00000 -0.03170 -0.03166 -0.41300 D35 -3.04028 0.00004 0.00000 -0.00815 -0.00819 -3.04847 D36 -0.90476 -0.00042 0.00000 -0.01409 -0.01415 -0.91892 D37 1.15312 -0.00026 0.00000 -0.01195 -0.01186 1.14126 D38 0.19062 -0.00005 0.00000 -0.00314 -0.00315 0.18746 D39 2.32613 -0.00051 0.00000 -0.00907 -0.00912 2.31702 D40 -1.89917 -0.00035 0.00000 -0.00693 -0.00682 -1.90599 D41 -0.26725 0.00020 0.00000 0.00686 0.00682 -0.26043 D42 2.88506 -0.00003 0.00000 -0.00540 -0.00537 2.87969 D43 -0.17117 -0.00015 0.00000 -0.00184 -0.00178 -0.17295 D44 0.00096 0.00003 0.00000 0.00146 0.00147 0.00242 D45 3.14107 -0.00002 0.00000 -0.00037 -0.00037 3.14070 D46 -3.13360 0.00001 0.00000 0.00097 0.00097 -3.13263 D47 0.00651 -0.00005 0.00000 -0.00087 -0.00086 0.00565 D48 1.80417 -0.00030 0.00000 -0.00509 -0.00508 1.79909 D49 -2.33562 -0.00035 0.00000 0.00207 0.00209 -2.33353 D50 -0.34340 0.00014 0.00000 0.00371 0.00377 -0.33963 D51 0.25666 0.00016 0.00000 0.01198 0.01196 0.26862 D52 2.40005 0.00011 0.00000 0.01913 0.01913 2.41918 D53 -1.89091 0.00059 0.00000 0.02077 0.02081 -1.87010 D54 -2.93159 -0.00027 0.00000 -0.00727 -0.00731 -2.93890 D55 -0.78820 -0.00032 0.00000 -0.00011 -0.00014 -0.78834 D56 1.20402 0.00016 0.00000 0.00153 0.00154 1.20556 D57 -1.33677 0.00043 0.00000 0.01166 0.01167 -1.32509 D58 0.80662 0.00038 0.00000 0.01881 0.01884 0.82546 D59 2.79885 0.00086 0.00000 0.02045 0.02052 2.81937 D60 -0.37699 -0.00016 0.00000 -0.00132 -0.00135 -0.37834 D61 -2.51142 0.00033 0.00000 0.00503 0.00506 -2.50636 D62 1.71218 0.00021 0.00000 0.00397 0.00412 1.71631 D63 2.12924 0.00035 0.00000 -0.11221 -0.11217 2.01707 D64 -2.04229 0.00029 0.00000 -0.11049 -0.11046 -2.15275 D65 0.06098 0.00025 0.00000 -0.11542 -0.11538 -0.05440 D66 0.01996 0.00012 0.00000 -0.12931 -0.12932 -0.10935 D67 2.13162 0.00006 0.00000 -0.12760 -0.12761 2.00401 D68 -2.04830 0.00003 0.00000 -0.13252 -0.13253 -2.18083 D69 -2.05774 0.00010 0.00000 -0.10918 -0.10920 -2.16694 D70 0.05391 0.00004 0.00000 -0.10746 -0.10749 -0.05357 D71 2.15718 0.00001 0.00000 -0.11239 -0.11241 2.04477 D72 -0.66910 0.00013 0.00000 0.00639 0.00629 -0.66281 D73 1.51604 0.00009 0.00000 0.01646 0.01640 1.53245 D74 -2.64650 -0.00022 0.00000 -0.00628 -0.00632 -2.65282 D75 0.33034 -0.00017 0.00000 -0.00656 -0.00656 0.32378 D76 -1.85131 0.00014 0.00000 -0.00723 -0.00716 -1.85847 D77 2.31973 0.00037 0.00000 0.00980 0.00981 2.32954 D78 0.52746 -0.00015 0.00000 -0.00137 -0.00120 0.52625 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.267718 0.001800 NO RMS Displacement 0.047735 0.001200 NO Predicted change in Energy=-2.471000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131460 0.043308 0.040310 2 6 0 -0.072897 0.000128 1.572598 3 6 0 1.238089 -0.023106 2.221956 4 6 0 2.462713 -0.035504 1.511549 5 6 0 3.678387 -0.057934 2.162629 6 6 0 3.771854 -0.070256 3.596417 7 8 0 4.927547 -0.094962 4.163770 8 6 0 2.522116 -0.057534 4.304485 9 6 0 1.316323 -0.033578 3.634512 10 1 0 0.380760 -0.025092 4.187786 11 1 0 2.537907 -0.073313 5.390808 12 1 0 4.612722 -0.067828 1.606611 13 1 0 2.455526 -0.026314 0.423072 14 8 0 -1.135049 0.051672 2.200138 15 1 0 -1.181117 0.070895 -0.261327 16 1 0 0.381013 0.928234 -0.357105 17 1 0 0.349356 -0.836398 -0.404430 18 6 0 5.207586 0.000054 6.245236 19 6 0 6.703122 0.062602 6.103396 20 6 0 7.309254 1.468298 6.304950 21 1 0 7.960984 1.502605 7.183717 22 1 0 7.895136 1.787157 5.434812 23 1 0 6.528412 2.217702 6.469052 24 1 0 7.135740 -0.643278 6.816903 25 1 0 6.936908 -0.318884 5.097535 26 1 0 4.594712 0.883325 6.226674 27 1 0 4.712327 -0.953624 6.309036 28 35 0 5.051868 0.133051 8.711513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534015 0.000000 3 C 2.576754 1.463178 0.000000 4 C 2.983369 2.536595 1.415817 0.000000 5 C 4.362272 3.797846 2.441267 1.379228 0.000000 6 C 5.281539 4.345446 2.882937 2.462058 1.436884 7 O 6.528062 5.632730 4.169880 3.621218 2.359309 8 C 5.023428 3.768371 2.446801 2.793655 2.434032 9 C 3.875601 2.486475 1.414759 2.412713 2.783231 10 H 4.179546 2.654364 2.144645 3.390705 3.869972 11 H 5.980548 4.626058 3.425444 3.880172 3.423751 12 H 4.997290 4.686234 3.430568 2.152352 1.087307 13 H 2.616075 2.777594 2.172130 1.088539 2.126604 14 O 2.381621 1.234759 2.374416 3.664102 4.814829 15 H 1.092486 2.143931 3.468154 4.053629 5.432028 16 H 1.097115 2.188874 2.879442 2.958739 4.265473 17 H 1.096749 2.187856 2.889497 2.962884 4.275306 18 C 8.185866 7.051031 5.651922 5.472055 4.359988 19 C 9.136351 8.151470 6.703693 6.251060 4.969225 20 C 9.830592 8.890828 7.466871 6.980478 5.715891 21 H 10.892450 9.913895 8.493772 8.047996 6.781389 22 H 9.826898 9.033256 7.610242 6.944445 5.647347 23 H 9.508450 8.512941 7.144687 6.795858 5.643265 24 H 9.960212 8.937625 7.502029 7.096010 5.827366 25 H 8.698767 7.852662 6.390068 5.740908 4.393146 26 H 7.830289 6.650340 5.303423 5.255670 4.271075 27 H 7.984553 6.800136 5.444301 5.377694 4.366233 28 Br 10.102708 8.788912 7.528854 7.653209 6.694087 6 7 8 9 10 6 C 0.000000 7 O 1.287683 0.000000 8 C 1.436443 2.409834 0.000000 9 C 2.456100 3.650317 1.379628 0.000000 10 H 3.442568 4.547387 2.144779 1.086951 0.000000 11 H 2.177722 2.686348 1.086552 2.139724 2.470398 12 H 2.160183 2.576609 3.413102 3.870374 4.957196 13 H 3.435806 4.484242 3.882110 3.407518 4.298572 14 O 5.103151 6.374356 4.220788 2.841465 2.500862 15 H 6.279652 7.544850 5.880227 4.628788 4.716278 16 H 5.303312 6.492782 5.223647 4.211044 4.643798 17 H 5.320454 6.509839 5.244177 4.229964 4.663437 18 C 3.013721 2.102368 3.313847 4.686036 5.247093 19 C 3.859395 2.634320 4.553167 5.926402 6.606778 20 C 4.713439 3.563841 5.408023 6.730683 7.397069 21 H 5.735105 4.568811 6.348645 7.688187 8.292722 22 H 4.881715 3.736912 5.792225 7.059528 7.829762 23 H 4.591884 3.636689 5.090428 6.345766 6.930218 24 H 4.692081 3.495123 5.285912 6.660703 7.274900 25 H 3.511800 2.227014 4.493063 5.814878 6.625483 26 H 2.916276 2.307248 2.979208 4.278767 4.768613 27 H 3.003853 2.320730 3.101327 4.419548 4.911655 28 Br 5.276739 4.555152 5.085062 6.305394 6.504488 11 12 13 14 15 11 H 0.000000 12 H 4.315673 0.000000 13 H 4.968641 2.460890 0.000000 14 O 4.866888 5.779569 4.007028 0.000000 15 H 6.767463 6.089089 3.701759 2.461971 0.000000 16 H 6.220433 4.770291 2.413181 3.099403 1.784504 17 H 6.241541 4.776114 2.403528 3.126643 1.784939 18 C 2.804036 4.677106 6.439886 7.522931 9.118986 19 C 4.227916 4.960631 7.093381 8.756281 10.132669 20 C 5.096859 5.630752 7.771038 9.495397 10.823822 21 H 5.925184 6.691878 8.851778 10.472777 11.876719 22 H 5.671260 5.373113 7.615483 9.747783 10.852186 23 H 4.726044 5.704108 7.627443 9.035704 10.456750 24 H 4.847544 5.817552 7.947712 9.497548 10.944473 25 H 4.415600 4.201360 6.482206 8.584212 9.735073 26 H 2.417494 4.716990 6.251828 7.052290 8.724356 27 H 2.519166 4.786164 6.371627 7.217027 8.885494 28 Br 4.170092 7.121295 8.687039 8.982347 10.925466 16 17 18 19 20 16 H 0.000000 17 H 1.765550 0.000000 18 C 8.230932 8.277687 0.000000 19 C 9.080554 9.139493 1.503549 0.000000 20 C 9.626795 9.938188 2.564433 1.544021 0.000000 21 H 10.707467 10.999444 3.274081 2.196114 1.094604 22 H 9.526075 9.895382 3.327679 2.200452 1.096389 23 H 9.276296 9.734116 2.590876 2.192871 1.094646 24 H 9.978095 9.911607 2.111506 1.092940 2.179669 25 H 8.619058 8.598562 2.099879 1.100882 2.188724 26 H 7.816867 8.059282 1.075233 2.265873 2.777960 27 H 8.169401 8.007490 1.076500 2.244609 3.551021 28 Br 10.231766 10.303099 2.474764 3.087698 3.559525 21 22 23 24 25 21 H 0.000000 22 H 1.773125 0.000000 23 H 1.753388 1.767189 0.000000 24 H 2.328174 2.897218 2.945345 0.000000 25 H 2.952746 2.338241 2.912421 1.760963 0.000000 26 H 3.554043 3.512372 2.361886 3.022534 2.864636 27 H 4.165560 4.290270 3.658015 2.495430 2.611395 28 Br 3.559887 4.642952 3.399203 2.921430 4.101030 26 27 28 26 H 0.000000 27 H 1.842552 0.000000 28 Br 2.635589 2.658579 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.065750 0.132457 0.141812 2 6 0 -4.834377 -0.782339 0.133379 3 6 0 -3.510857 -0.172298 0.002867 4 6 0 -3.302579 1.220367 -0.144246 5 6 0 -2.037107 1.755437 -0.264869 6 6 0 -0.859690 0.931995 -0.248484 7 8 0 0.302917 1.472566 -0.367872 8 6 0 -1.085439 -0.478670 -0.098726 9 6 0 -2.359445 -0.994142 0.021984 10 1 0 -2.510360 -2.064756 0.133668 11 1 0 -0.227916 -1.145845 -0.087502 12 1 0 -1.889155 2.826683 -0.377910 13 1 0 -4.156677 1.894967 -0.162899 14 8 0 -5.004547 -1.993654 0.301865 15 1 0 -6.954641 -0.491403 0.260961 16 1 0 -6.022146 0.858210 0.963423 17 1 0 -6.147497 0.703655 -0.790877 18 6 0 2.106593 0.399389 -0.245424 19 6 0 2.930676 1.654219 -0.328781 20 6 0 3.520661 2.125903 1.017856 21 1 0 4.614539 2.086334 1.013157 22 1 0 3.218865 3.152493 1.256814 23 1 0 3.191138 1.485237 1.841999 24 1 0 3.730100 1.480831 -1.053611 25 1 0 2.276129 2.428951 -0.756916 26 1 0 1.744361 0.015186 0.691221 27 1 0 1.810533 -0.111002 -1.145814 28 35 0 3.940561 -1.248707 -0.033768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0752901 0.1523262 0.1357095 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1071.2339437695 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.54D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000235 -0.000170 0.001352 Ang= 0.16 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80363164 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083327 -0.002530161 -0.000111129 2 6 0.000580003 0.008230590 0.000113059 3 6 -0.000198277 -0.001811824 -0.000138291 4 6 0.000127811 -0.000539026 -0.000008619 5 6 -0.000237270 0.000093318 -0.000169344 6 6 0.000704364 -0.000142476 0.000680030 7 8 -0.000340314 0.000198649 -0.002199135 8 6 -0.000352021 0.000001471 0.000005462 9 6 0.000129096 -0.000338382 0.000143523 10 1 -0.000017761 -0.000003248 -0.000007913 11 1 0.000020363 0.000205265 0.000015379 12 1 0.000018474 0.000120089 -0.000000447 13 1 -0.000008081 -0.000113636 -0.000002337 14 8 -0.000376311 -0.003023335 0.000080209 15 1 -0.000006215 -0.000060448 -0.000013112 16 1 -0.000044083 -0.000062674 0.000579049 17 1 0.000022233 -0.000035263 -0.000608812 18 6 -0.000272469 -0.001352621 0.005285685 19 6 0.001551159 -0.001445380 -0.003074887 20 6 -0.000396907 0.000759673 0.000666676 21 1 -0.000206242 -0.000276859 0.000099806 22 1 0.000026932 -0.000608270 0.000024218 23 1 -0.000266768 -0.000267677 -0.000296906 24 1 0.000136697 -0.000174087 0.000230021 25 1 -0.001444913 0.002120198 0.002543701 26 1 0.000359284 0.000374503 -0.001273601 27 1 -0.000078101 0.000319610 -0.000744058 28 35 0.000652645 0.000362000 -0.001818228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008230590 RMS 0.001379493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677534 RMS 0.000466341 Search for a saddle point. Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00609 0.00319 0.00621 0.00918 0.01242 Eigenvalues --- 0.01627 0.01647 0.01769 0.01880 0.01933 Eigenvalues --- 0.01968 0.02056 0.02083 0.02166 0.02173 Eigenvalues --- 0.02256 0.02927 0.03590 0.04258 0.04834 Eigenvalues --- 0.05429 0.05715 0.05721 0.05916 0.06369 Eigenvalues --- 0.06953 0.07246 0.07416 0.08103 0.08438 Eigenvalues --- 0.09529 0.11015 0.12353 0.14551 0.15979 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16076 0.20402 Eigenvalues --- 0.22000 0.22919 0.23994 0.24922 0.24960 Eigenvalues --- 0.25000 0.25000 0.25108 0.28501 0.29094 Eigenvalues --- 0.32294 0.34019 0.34023 0.34530 0.34811 Eigenvalues --- 0.34813 0.34816 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36664 0.36666 0.38216 Eigenvalues --- 0.39029 0.42205 0.42454 0.46699 0.49173 Eigenvalues --- 0.70022 0.77694 0.89217 Eigenvectors required to have negative eigenvalues: D68 D66 D67 D65 D63 1 0.33407 0.32619 0.32181 0.31689 0.30901 D71 D64 D69 D70 R30 1 0.30777 0.30463 0.29990 0.29551 -0.11036 RFO step: Lambda0=3.881270668D-04 Lambda=-7.88899118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03013100 RMS(Int)= 0.00122667 Iteration 2 RMS(Cart)= 0.00128884 RMS(Int)= 0.00009295 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00009294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89887 0.00008 0.00000 0.00027 0.00027 2.89914 R2 2.06450 0.00001 0.00000 0.00001 0.00001 2.06451 R3 2.07325 -0.00029 0.00000 -0.00025 -0.00025 2.07299 R4 2.07256 0.00029 0.00000 0.00028 0.00028 2.07284 R5 2.76501 -0.00006 0.00000 -0.00021 -0.00021 2.76480 R6 2.33336 0.00024 0.00000 0.00024 0.00024 2.33360 R7 2.67551 0.00005 0.00000 0.00012 0.00011 2.67562 R8 2.67351 0.00011 0.00000 0.00025 0.00025 2.67375 R9 2.60636 -0.00006 0.00000 -0.00010 -0.00010 2.60627 R10 2.05704 0.00000 0.00000 0.00001 0.00001 2.05705 R11 2.71532 0.00018 0.00000 0.00045 0.00045 2.71576 R12 2.05471 0.00001 0.00000 0.00004 0.00004 2.05475 R13 2.43337 -0.00050 0.00000 -0.00077 -0.00077 2.43260 R14 2.71448 0.00027 0.00000 0.00063 0.00063 2.71512 R15 3.97290 0.00102 0.00000 0.01734 0.01734 3.99024 R16 4.20845 0.00013 0.00000 0.00681 0.00681 4.21525 R17 2.60712 -0.00007 0.00000 -0.00016 -0.00016 2.60695 R18 2.05329 0.00001 0.00000 0.00007 0.00007 2.05336 R19 2.05404 0.00001 0.00000 0.00003 0.00003 2.05407 R20 2.84130 -0.00005 0.00000 -0.00083 -0.00083 2.84047 R21 2.03190 0.00013 0.00000 0.00026 0.00026 2.03216 R22 2.03429 -0.00030 0.00000 -0.00078 -0.00078 2.03351 R23 4.67663 -0.00146 0.00000 -0.01653 -0.01652 4.66010 R24 2.91778 -0.00062 0.00000 -0.00282 -0.00282 2.91496 R25 2.06536 0.00019 0.00000 -0.00055 -0.00053 2.06483 R26 2.08037 -0.00268 0.00000 -0.00283 -0.00284 2.07753 R27 2.06850 -0.00005 0.00000 0.00056 0.00056 2.06906 R28 2.07187 -0.00018 0.00000 -0.00069 -0.00069 2.07119 R29 2.06858 -0.00004 0.00000 -0.00044 -0.00044 2.06814 R30 5.52070 -0.00049 0.00000 0.01953 0.01952 5.54023 A1 1.88934 0.00001 0.00000 -0.00003 -0.00003 1.88931 A2 1.94626 -0.00094 0.00000 -0.00245 -0.00245 1.94381 A3 1.94522 0.00097 0.00000 0.00266 0.00266 1.94788 A4 1.90542 0.00024 0.00000 -0.00006 -0.00006 1.90536 A5 1.90658 -0.00027 0.00000 -0.00010 -0.00010 1.90648 A6 1.87057 -0.00001 0.00000 -0.00003 -0.00003 1.87053 A7 2.06912 0.00011 0.00000 0.00146 0.00078 2.06990 A8 2.06422 -0.00005 0.00000 0.00093 0.00024 2.06446 A9 2.14820 0.00006 0.00000 0.00130 0.00061 2.14881 A10 2.15609 0.00000 0.00000 0.00009 0.00009 2.15618 A11 2.08607 0.00003 0.00000 0.00006 0.00006 2.08613 A12 2.04102 -0.00003 0.00000 -0.00014 -0.00015 2.04088 A13 2.12430 0.00002 0.00000 0.00006 0.00006 2.12436 A14 2.08973 -0.00002 0.00000 -0.00009 -0.00009 2.08964 A15 2.06916 0.00000 0.00000 0.00002 0.00002 2.06918 A16 2.12765 0.00008 0.00000 0.00028 0.00028 2.12793 A17 2.11316 -0.00003 0.00000 -0.00010 -0.00010 2.11306 A18 2.04238 -0.00005 0.00000 -0.00018 -0.00018 2.04219 A19 2.09231 0.00009 0.00000 0.00060 0.00059 2.09291 A20 2.02106 -0.00015 0.00000 -0.00050 -0.00050 2.02056 A21 2.16981 0.00006 0.00000 -0.00011 -0.00011 2.16970 A22 2.15904 -0.00012 0.00000 -0.00146 -0.00146 2.15758 A23 1.01130 -0.00068 0.00000 -0.00252 -0.00252 1.00878 A24 2.11902 0.00003 0.00000 0.00018 0.00018 2.11920 A25 2.07151 -0.00003 0.00000 -0.00034 -0.00035 2.07117 A26 2.09263 0.00000 0.00000 0.00018 0.00018 2.09281 A27 2.13332 0.00004 0.00000 0.00012 0.00012 2.13344 A28 2.04943 -0.00004 0.00000 -0.00019 -0.00019 2.04924 A29 2.10043 0.00000 0.00000 0.00007 0.00007 2.10050 A30 1.61178 -0.00025 0.00000 -0.00205 -0.00205 1.60973 A31 1.51488 -0.00033 0.00000 -0.01071 -0.01072 1.50416 A32 1.52814 -0.00009 0.00000 -0.00189 -0.00189 1.52625 A33 2.13076 -0.00026 0.00000 -0.00235 -0.00239 2.12837 A34 2.09446 0.00008 0.00000 0.00045 0.00042 2.09488 A35 1.72578 -0.00004 0.00000 0.00534 0.00535 1.73113 A36 2.05617 0.00014 0.00000 0.00094 0.00090 2.05706 A37 1.50795 0.00020 0.00000 0.00223 0.00224 1.51018 A38 1.53038 0.00055 0.00000 0.00725 0.00724 1.53763 A39 1.99988 -0.00055 0.00000 -0.00663 -0.00664 1.99323 A40 1.88101 0.00024 0.00000 0.00293 0.00293 1.88395 A41 1.85773 0.00005 0.00000 0.00348 0.00348 1.86121 A42 1.92558 0.00004 0.00000 0.00002 0.00003 1.92561 A43 1.92985 0.00020 0.00000 0.00082 0.00082 1.93067 A44 1.86358 0.00007 0.00000 -0.00009 -0.00011 1.86347 A45 1.94665 -0.00024 0.00000 -0.00211 -0.00212 1.94453 A46 1.95083 -0.00059 0.00000 -0.00276 -0.00276 1.94806 A47 1.94208 -0.00036 0.00000 -0.00341 -0.00341 1.93867 A48 1.88585 0.00040 0.00000 0.00073 0.00072 1.88657 A49 1.85762 0.00039 0.00000 0.00197 0.00196 1.85958 A50 1.87660 0.00048 0.00000 0.00619 0.00619 1.88279 A51 1.54019 -0.00052 0.00000 -0.01079 -0.01077 1.52942 A52 1.72809 0.00091 0.00000 0.00257 0.00257 1.73066 A53 0.78772 0.00021 0.00000 -0.00102 -0.00104 0.78668 A54 3.17034 -0.00080 0.00000 -0.00398 -0.00398 3.16636 A55 3.33756 -0.00029 0.00000 0.00330 0.00330 3.34086 A56 3.04725 0.00022 0.00000 0.00043 0.00042 3.04767 A57 3.12419 -0.00039 0.00000 -0.00832 -0.00833 3.11586 D1 -3.12704 -0.00100 0.00000 -0.03841 -0.03840 3.11774 D2 -0.04529 0.00129 0.00000 0.02830 0.02829 -0.01699 D3 -1.03070 -0.00127 0.00000 -0.03999 -0.03999 -1.07068 D4 2.05106 0.00102 0.00000 0.02671 0.02671 2.07777 D5 1.05900 -0.00126 0.00000 -0.03989 -0.03988 1.01912 D6 -2.14243 0.00103 0.00000 0.02682 0.02681 -2.11562 D7 -0.02339 0.00097 0.00000 0.03080 0.03080 0.00741 D8 3.11770 0.00108 0.00000 0.03243 0.03244 -3.13305 D9 -3.10208 -0.00143 0.00000 -0.03931 -0.03931 -3.14139 D10 0.03900 -0.00133 0.00000 -0.03767 -0.03767 0.00133 D11 -3.14113 -0.00008 0.00000 -0.00092 -0.00092 3.14114 D12 0.00148 -0.00001 0.00000 0.00024 0.00024 0.00172 D13 0.00095 -0.00019 0.00000 -0.00251 -0.00251 -0.00156 D14 -3.13962 -0.00012 0.00000 -0.00135 -0.00135 -3.14098 D15 3.13979 0.00006 0.00000 0.00001 0.00002 3.13980 D16 0.00142 -0.00005 0.00000 -0.00096 -0.00096 0.00046 D17 -0.00228 0.00016 0.00000 0.00154 0.00154 -0.00073 D18 -3.14064 0.00005 0.00000 0.00057 0.00057 -3.14007 D19 0.00022 0.00012 0.00000 0.00250 0.00250 0.00272 D20 3.14101 0.00011 0.00000 0.00139 0.00139 -3.14078 D21 3.14081 0.00005 0.00000 0.00136 0.00135 -3.14102 D22 -0.00159 0.00004 0.00000 0.00024 0.00024 -0.00134 D23 3.13821 -0.00005 0.00000 -0.00319 -0.00320 3.13501 D24 -0.00017 -0.00001 0.00000 -0.00135 -0.00135 -0.00151 D25 -0.00261 -0.00004 0.00000 -0.00212 -0.00213 -0.00474 D26 -3.14099 0.00000 0.00000 -0.00028 -0.00028 -3.14126 D27 3.07554 0.00011 0.00000 -0.01728 -0.01727 3.05827 D28 -0.06956 0.00007 0.00000 -0.01929 -0.01929 -0.08885 D29 -0.00113 -0.00002 0.00000 0.00038 0.00037 -0.00076 D30 3.13400 0.00007 0.00000 0.00232 0.00232 3.13631 D31 -3.13934 0.00003 0.00000 0.00231 0.00232 -3.13703 D32 -0.00422 0.00012 0.00000 0.00425 0.00426 0.00004 D33 2.79713 0.00009 0.00000 -0.01412 -0.01415 2.78299 D34 -0.41300 0.00025 0.00000 -0.01588 -0.01585 -0.42885 D35 -3.04847 0.00000 0.00000 -0.00186 -0.00188 -3.05035 D36 -0.91892 -0.00026 0.00000 -0.00427 -0.00427 -0.92318 D37 1.14126 -0.00008 0.00000 -0.00232 -0.00231 1.13896 D38 0.18746 -0.00022 0.00000 -0.00229 -0.00229 0.18517 D39 2.31702 -0.00048 0.00000 -0.00470 -0.00468 2.31233 D40 -1.90599 -0.00030 0.00000 -0.00275 -0.00272 -1.90871 D41 -0.26043 -0.00007 0.00000 0.00280 0.00281 -0.25762 D42 2.87969 -0.00009 0.00000 -0.00295 -0.00295 2.87674 D43 -0.17295 -0.00030 0.00000 -0.00363 -0.00360 -0.17655 D44 0.00242 -0.00006 0.00000 -0.00054 -0.00054 0.00189 D45 3.14070 0.00005 0.00000 0.00046 0.00046 3.14116 D46 -3.13263 -0.00015 0.00000 -0.00250 -0.00250 -3.13513 D47 0.00565 -0.00004 0.00000 -0.00150 -0.00150 0.00415 D48 1.79909 0.00002 0.00000 0.00273 0.00274 1.80183 D49 -2.33353 -0.00013 0.00000 0.00045 0.00046 -2.33308 D50 -0.33963 0.00009 0.00000 0.00341 0.00342 -0.33621 D51 0.26862 0.00058 0.00000 0.01669 0.01668 0.28530 D52 2.41918 0.00043 0.00000 0.01441 0.01440 2.43358 D53 -1.87010 0.00064 0.00000 0.01736 0.01736 -1.85274 D54 -2.93890 -0.00022 0.00000 -0.00062 -0.00062 -2.93952 D55 -0.78834 -0.00037 0.00000 -0.00290 -0.00290 -0.79125 D56 1.20556 -0.00016 0.00000 0.00005 0.00006 1.20562 D57 -1.32509 0.00041 0.00000 0.01105 0.01107 -1.31403 D58 0.82546 0.00026 0.00000 0.00877 0.00879 0.83425 D59 2.81937 0.00047 0.00000 0.01173 0.01175 2.83111 D60 -0.37834 -0.00005 0.00000 -0.00174 -0.00173 -0.38007 D61 -2.50636 0.00019 0.00000 0.00019 0.00022 -2.50614 D62 1.71631 0.00011 0.00000 0.00009 0.00013 1.71644 D63 2.01707 -0.00006 0.00000 0.10134 0.10134 2.11841 D64 -2.15275 -0.00012 0.00000 0.09885 0.09886 -2.05389 D65 -0.05440 -0.00016 0.00000 0.10251 0.10251 0.04811 D66 -0.10935 0.00000 0.00000 0.10224 0.10224 -0.00712 D67 2.00401 -0.00007 0.00000 0.09976 0.09975 2.10376 D68 -2.18083 -0.00010 0.00000 0.10342 0.10341 -2.07742 D69 -2.16694 -0.00022 0.00000 0.10183 0.10184 -2.06510 D70 -0.05357 -0.00029 0.00000 0.09935 0.09935 0.04578 D71 2.04477 -0.00032 0.00000 0.10301 0.10301 2.14778 D72 -0.66281 -0.00003 0.00000 -0.00041 -0.00039 -0.66320 D73 1.53245 -0.00053 0.00000 -0.00670 -0.00670 1.52575 D74 -2.65282 -0.00024 0.00000 -0.00576 -0.00575 -2.65857 D75 0.32378 0.00005 0.00000 -0.00215 -0.00217 0.32161 D76 -1.85847 0.00057 0.00000 0.00323 0.00322 -1.85525 D77 2.32954 0.00037 0.00000 0.00279 0.00278 2.33232 D78 0.52625 0.00003 0.00000 0.00223 0.00224 0.52849 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.189783 0.001800 NO RMS Displacement 0.030131 0.001200 NO Predicted change in Energy=-2.078591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131465 0.033101 0.037109 2 6 0 -0.071831 0.020075 1.570051 3 6 0 1.238806 -0.008447 2.219655 4 6 0 2.463803 -0.016082 1.509703 5 6 0 3.679180 -0.042702 2.161069 6 6 0 3.772465 -0.067506 3.594943 7 8 0 4.927337 -0.099303 4.162692 8 6 0 2.521989 -0.060819 4.302471 9 6 0 1.316572 -0.031375 3.632220 10 1 0 0.380713 -0.027172 4.185072 11 1 0 2.537506 -0.083839 5.388707 12 1 0 4.613716 -0.047575 1.605278 13 1 0 2.457028 0.001363 0.421321 14 8 0 -1.135643 0.026761 2.197116 15 1 0 -1.181505 0.029497 -0.264460 16 1 0 0.358442 0.924151 -0.374460 17 1 0 0.371319 -0.841234 -0.394090 18 6 0 5.205834 0.008131 6.253031 19 6 0 6.701518 0.052544 6.110575 20 6 0 7.314141 1.454514 6.306950 21 1 0 8.042923 1.461429 7.124041 22 1 0 7.817436 1.806005 5.398975 23 1 0 6.544596 2.187059 6.569481 24 1 0 7.129025 -0.652374 6.827680 25 1 0 6.933908 -0.334572 5.108190 26 1 0 4.603953 0.898485 6.215128 27 1 0 4.699241 -0.938832 6.320787 28 35 0 5.038833 0.180146 8.707370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534157 0.000000 3 C 2.577378 1.463068 0.000000 4 C 2.984354 2.536609 1.415877 0.000000 5 C 4.363252 3.797805 2.441318 1.379177 0.000000 6 C 5.282895 4.345857 2.883459 2.462412 1.437120 7 O 6.529123 5.632736 4.170001 3.621364 2.359575 8 C 5.024237 3.768363 2.446921 2.793733 2.434137 9 C 3.876312 2.486534 1.414889 2.412768 2.783222 10 H 4.179899 2.654310 2.144653 3.390721 3.869976 11 H 5.981362 4.626183 3.425667 3.880296 3.423852 12 H 4.998241 4.686168 3.430599 2.152267 1.087329 13 H 2.617044 2.777600 2.172135 1.088543 2.126575 14 O 2.382025 1.234889 2.374817 3.664748 4.815459 15 H 1.092492 2.144037 3.468453 4.054380 5.432739 16 H 1.096981 2.187147 2.893823 2.977692 4.288474 17 H 1.096899 2.189997 2.877105 2.946828 4.255401 18 C 8.192989 7.055791 5.657359 5.478913 4.367770 19 C 9.142047 8.154488 6.707027 6.255475 4.974153 20 C 9.837092 8.890918 7.466990 6.978683 5.713399 21 H 10.912623 9.938487 8.515253 8.051733 6.777592 22 H 9.750786 8.949343 7.528525 6.863515 5.570181 23 H 9.585469 8.571302 7.203655 6.863531 5.711089 24 H 9.964760 8.941318 7.506212 7.102820 5.835271 25 H 8.704628 7.856500 6.394074 5.747381 4.400451 26 H 7.832050 6.649158 5.301938 5.249544 4.263383 27 H 7.985298 6.800891 5.446055 5.384718 4.375709 28 Br 10.095892 8.779853 7.521052 7.646941 6.689722 6 7 8 9 10 6 C 0.000000 7 O 1.287275 0.000000 8 C 1.436778 2.409713 0.000000 9 C 2.456442 3.650156 1.379541 0.000000 10 H 3.442944 4.547252 2.144756 1.086967 0.000000 11 H 2.177838 2.686009 1.086591 2.139785 2.470568 12 H 2.160293 2.577091 3.413261 3.870389 4.957224 13 H 3.436131 4.484464 3.882192 3.407577 4.298572 14 O 5.104149 6.374881 4.221192 2.841877 2.500842 15 H 6.280622 7.545476 5.880551 4.629061 4.716149 16 H 5.328705 6.519816 5.246407 4.229010 4.657772 17 H 5.298947 6.486295 5.224186 4.214326 4.650968 18 C 3.020877 2.111545 3.318503 4.690050 5.249714 19 C 3.862922 2.639133 4.555278 5.928485 6.608063 20 C 4.713279 3.564972 5.410998 6.732970 7.400689 21 H 5.747084 4.573002 6.384294 7.724317 8.340440 22 H 4.808988 3.675768 5.720937 6.982738 7.754931 23 H 4.649263 3.692643 5.135529 6.393840 6.970056 24 H 4.696717 3.500783 5.286908 6.661922 7.274199 25 H 3.515105 2.230616 4.493235 5.815916 6.625030 26 H 2.913740 2.304919 2.985481 4.282865 4.776372 27 H 3.008047 2.326846 3.095954 4.415237 4.903274 28 Br 5.272753 4.554626 5.078947 6.297390 6.495556 11 12 13 14 15 11 H 0.000000 12 H 4.315819 0.000000 13 H 4.968769 2.460784 0.000000 14 O 4.867290 5.780219 4.007665 0.000000 15 H 6.767731 6.089864 3.702702 2.462004 0.000000 16 H 6.243273 4.792804 2.426699 3.106542 1.784361 17 H 6.221476 4.756607 2.392707 3.120688 1.785003 18 C 2.806330 4.685650 6.447079 7.527624 9.125581 19 C 4.228320 4.966552 7.098305 8.759961 10.138227 20 C 5.101563 5.626214 7.768129 9.504108 10.834671 21 H 5.975688 6.670329 8.846495 10.515652 11.905059 22 H 5.607965 5.300162 7.534438 9.673430 10.780140 23 H 4.754785 5.776261 7.699698 9.097832 10.538048 24 H 4.845196 5.828039 7.955902 9.497794 10.946611 25 H 4.412472 4.211419 6.490151 8.586185 9.739499 26 H 2.432722 4.705937 6.243583 7.060262 8.729933 27 H 2.504573 4.799758 6.380845 7.209917 8.881796 28 Br 4.164114 7.118447 8.680800 8.973912 10.918288 16 17 18 19 20 16 H 0.000000 17 H 1.765542 0.000000 18 C 8.261957 8.263061 0.000000 19 C 9.113177 9.120358 1.503110 0.000000 20 C 9.659414 9.918528 2.557322 1.542528 0.000000 21 H 10.750229 10.985356 3.304513 2.193499 1.094901 22 H 9.473480 9.798579 3.283630 2.196878 1.096024 23 H 9.385188 9.786278 2.576850 2.188922 1.094415 24 H 10.009847 9.892231 2.113091 1.092662 2.178166 25 H 8.653357 8.579008 2.101035 1.099381 2.186878 26 H 7.838858 8.038880 1.075374 2.264140 2.768162 27 H 8.193874 7.989369 1.076088 2.244132 3.544856 28 Br 10.243985 10.279372 2.466020 3.086122 3.544440 21 22 23 24 25 21 H 0.000000 22 H 1.773535 0.000000 23 H 1.754725 1.770708 0.000000 24 H 2.321896 2.925531 2.910431 0.000000 25 H 2.918765 2.333934 2.940334 1.759464 0.000000 26 H 3.601324 3.437465 2.356286 3.025950 2.859097 27 H 4.193647 4.255233 3.638459 2.498569 2.613285 28 Br 3.629486 4.616224 3.296300 2.931761 4.100042 26 27 28 26 H 0.000000 27 H 1.842818 0.000000 28 Br 2.629905 2.657671 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.065678 0.131167 0.142360 2 6 0 -4.831623 -0.780238 0.151729 3 6 0 -3.509016 -0.169572 0.016217 4 6 0 -3.300886 1.224732 -0.115340 5 6 0 -2.036157 1.760435 -0.240287 6 6 0 -0.859030 0.936037 -0.247491 7 8 0 0.302472 1.476484 -0.373618 8 6 0 -1.084965 -0.476630 -0.114611 9 6 0 -2.358121 -0.992575 0.011903 10 1 0 -2.509016 -2.064448 0.110976 11 1 0 -0.227761 -1.144357 -0.119277 12 1 0 -1.888411 2.833059 -0.339960 13 1 0 -4.154558 1.900134 -0.117057 14 8 0 -5.004141 -1.997645 0.266222 15 1 0 -6.955460 -0.496845 0.228548 16 1 0 -6.044116 0.841869 0.977708 17 1 0 -6.126524 0.719145 -0.781635 18 6 0 2.113391 0.397177 -0.254066 19 6 0 2.935644 1.651928 -0.348077 20 6 0 3.530274 2.120540 0.995877 21 1 0 4.622791 2.177469 0.951453 22 1 0 3.149454 3.107129 1.283777 23 1 0 3.287170 1.418896 1.799830 24 1 0 3.732117 1.478697 -1.075766 25 1 0 2.280913 2.426277 -0.772755 26 1 0 1.746751 0.026268 0.686375 27 1 0 1.810487 -0.116516 -1.149797 28 35 0 3.933900 -1.250157 -0.023215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0760651 0.1525136 0.1358022 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1071.6621613311 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.54D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 -0.000057 0.000221 Ang= -0.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80391374 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023179 0.000278266 0.000018468 2 6 0.000255329 -0.001106668 0.000127520 3 6 -0.000279376 0.000285689 -0.000218741 4 6 0.000172125 0.000076186 -0.000000495 5 6 -0.000310672 -0.000069717 -0.000241966 6 6 0.000968027 -0.000317944 0.000623241 7 8 -0.000574667 0.000181487 -0.002489038 8 6 -0.000352545 0.000076892 -0.000025851 9 6 0.000121153 0.000075274 0.000164892 10 1 -0.000020544 -0.000025192 -0.000007290 11 1 0.000009154 0.000088753 0.000015104 12 1 0.000021183 0.000003396 0.000002589 13 1 -0.000021989 0.000026695 -0.000022117 14 8 -0.000120527 0.000334281 0.000007974 15 1 -0.000007598 0.000070430 0.000009321 16 1 0.000050524 0.000038154 -0.000114605 17 1 -0.000030738 0.000027610 0.000096894 18 6 -0.000563716 -0.001123928 0.005830333 19 6 0.001081358 -0.001304759 -0.001948591 20 6 0.000185805 0.000870660 0.000379238 21 1 0.000093889 0.000047091 -0.000204356 22 1 -0.000124564 0.000061095 -0.000027683 23 1 0.000186873 -0.000113104 0.000181727 24 1 -0.000220986 -0.000414969 0.000590819 25 1 -0.001303670 0.001645142 0.001797746 26 1 0.000345473 0.000099147 -0.001494136 27 1 -0.000344381 0.000036083 -0.000890133 28 35 0.000761900 0.000153951 -0.002160861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005830333 RMS 0.000914238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001837889 RMS 0.000327000 Search for a saddle point. Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00592 0.00295 0.00407 0.00976 0.01243 Eigenvalues --- 0.01628 0.01648 0.01769 0.01930 0.01944 Eigenvalues --- 0.02035 0.02078 0.02097 0.02167 0.02174 Eigenvalues --- 0.02399 0.02925 0.03584 0.04277 0.04892 Eigenvalues --- 0.05436 0.05718 0.05723 0.05891 0.06364 Eigenvalues --- 0.06953 0.07249 0.07414 0.08090 0.08362 Eigenvalues --- 0.09530 0.11051 0.12382 0.14543 0.15980 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16058 0.16100 0.20389 Eigenvalues --- 0.22000 0.22919 0.23993 0.24923 0.24999 Eigenvalues --- 0.25000 0.25001 0.25128 0.28537 0.29094 Eigenvalues --- 0.32271 0.34019 0.34026 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36664 0.36668 0.38215 Eigenvalues --- 0.39029 0.42204 0.42453 0.46698 0.49173 Eigenvalues --- 0.70018 0.77682 0.89216 Eigenvectors required to have negative eigenvalues: D68 D65 D71 D66 D63 1 -0.33578 -0.33310 -0.32859 -0.32822 -0.32553 D67 D69 D64 D70 D9 1 -0.32271 -0.32103 -0.32002 -0.31552 -0.07255 RFO step: Lambda0=7.108925584D-05 Lambda=-4.65824690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05122140 RMS(Int)= 0.00150207 Iteration 2 RMS(Cart)= 0.00143551 RMS(Int)= 0.00019177 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00019176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89914 -0.00001 0.00000 0.00038 0.00038 2.89952 R2 2.06451 0.00001 0.00000 0.00007 0.00007 2.06458 R3 2.07299 0.00009 0.00000 0.00026 0.00026 2.07325 R4 2.07284 -0.00007 0.00000 -0.00008 -0.00008 2.07276 R5 2.76480 -0.00022 0.00000 -0.00193 -0.00193 2.76287 R6 2.33360 0.00011 0.00000 0.00072 0.00072 2.33432 R7 2.67562 0.00008 0.00000 0.00058 0.00058 2.67620 R8 2.67375 0.00008 0.00000 0.00103 0.00102 2.67478 R9 2.60627 -0.00006 0.00000 -0.00038 -0.00038 2.60589 R10 2.05705 0.00002 0.00000 0.00023 0.00023 2.05727 R11 2.71576 0.00026 0.00000 0.00229 0.00229 2.71806 R12 2.05475 0.00002 0.00000 0.00018 0.00018 2.05494 R13 2.43260 -0.00062 0.00000 -0.00410 -0.00410 2.42850 R14 2.71512 0.00028 0.00000 0.00300 0.00301 2.71812 R15 3.99024 0.00150 0.00000 0.07399 0.07405 4.06429 R16 4.21525 0.00009 0.00000 0.05989 0.05998 4.27523 R17 2.60695 -0.00009 0.00000 -0.00085 -0.00085 2.60610 R18 2.05336 0.00001 0.00000 0.00036 0.00036 2.05372 R19 2.05407 0.00001 0.00000 0.00013 0.00013 2.05420 R20 2.84047 0.00043 0.00000 0.00058 0.00047 2.84094 R21 2.03216 -0.00006 0.00000 -0.00142 -0.00142 2.03074 R22 2.03351 0.00007 0.00000 -0.00016 -0.00016 2.03335 R23 4.66010 -0.00164 0.00000 -0.07959 -0.07941 4.58069 R24 2.91496 0.00098 0.00000 0.00745 0.00745 2.92240 R25 2.06483 0.00044 0.00000 0.00239 0.00280 2.06764 R26 2.07753 -0.00184 0.00000 0.00395 0.00380 2.08133 R27 2.06906 -0.00009 0.00000 -0.00056 -0.00056 2.06851 R28 2.07119 -0.00001 0.00000 -0.00020 -0.00020 2.07098 R29 2.06814 -0.00016 0.00000 -0.00084 -0.00084 2.06730 R30 5.54023 -0.00064 0.00000 0.09959 0.09930 5.63953 A1 1.88931 -0.00002 0.00000 -0.00029 -0.00029 1.88902 A2 1.94381 0.00015 0.00000 -0.00122 -0.00122 1.94259 A3 1.94788 -0.00014 0.00000 0.00170 0.00170 1.94958 A4 1.90536 -0.00005 0.00000 -0.00057 -0.00058 1.90478 A5 1.90648 0.00006 0.00000 0.00057 0.00057 1.90705 A6 1.87053 -0.00001 0.00000 -0.00019 -0.00019 1.87035 A7 2.06990 -0.00008 0.00000 -0.00049 -0.00052 2.06938 A8 2.06446 -0.00003 0.00000 -0.00082 -0.00086 2.06360 A9 2.14881 0.00011 0.00000 0.00122 0.00119 2.14999 A10 2.15618 0.00000 0.00000 0.00018 0.00018 2.15636 A11 2.08613 0.00001 0.00000 0.00029 0.00029 2.08642 A12 2.04088 -0.00001 0.00000 -0.00047 -0.00047 2.04041 A13 2.12436 0.00002 0.00000 0.00038 0.00038 2.12474 A14 2.08964 -0.00003 0.00000 -0.00060 -0.00060 2.08904 A15 2.06918 0.00001 0.00000 0.00022 0.00022 2.06940 A16 2.12793 0.00007 0.00000 0.00103 0.00103 2.12896 A17 2.11306 -0.00002 0.00000 -0.00024 -0.00024 2.11282 A18 2.04219 -0.00005 0.00000 -0.00079 -0.00079 2.04140 A19 2.09291 0.00024 0.00000 0.00398 0.00398 2.09689 A20 2.02056 -0.00018 0.00000 -0.00230 -0.00231 2.01825 A21 2.16970 -0.00006 0.00000 -0.00167 -0.00166 2.16804 A22 2.15758 -0.00008 0.00000 -0.00041 -0.00048 2.15710 A23 1.00878 -0.00058 0.00000 -0.01258 -0.01241 0.99636 A24 2.11920 0.00008 0.00000 0.00110 0.00110 2.12030 A25 2.07117 -0.00005 0.00000 -0.00143 -0.00143 2.06973 A26 2.09281 -0.00003 0.00000 0.00035 0.00034 2.09315 A27 2.13344 0.00002 0.00000 0.00026 0.00025 2.13369 A28 2.04924 -0.00003 0.00000 -0.00065 -0.00065 2.04859 A29 2.10050 0.00000 0.00000 0.00040 0.00040 2.10090 A30 1.60973 -0.00023 0.00000 0.00341 0.00319 1.61291 A31 1.50416 -0.00039 0.00000 -0.04651 -0.04651 1.45765 A32 1.52625 -0.00018 0.00000 -0.01827 -0.01820 1.50805 A33 2.12837 -0.00028 0.00000 -0.01184 -0.01232 2.11604 A34 2.09488 0.00016 0.00000 0.00709 0.00641 2.10128 A35 1.73113 -0.00012 0.00000 0.02688 0.02690 1.75803 A36 2.05706 0.00006 0.00000 -0.00022 -0.00121 2.05586 A37 1.51018 0.00032 0.00000 0.00812 0.00816 1.51834 A38 1.53763 0.00061 0.00000 0.02570 0.02557 1.56320 A39 1.99323 0.00011 0.00000 -0.00085 -0.00114 1.99209 A40 1.88395 0.00006 0.00000 0.00844 0.00864 1.89259 A41 1.86121 -0.00030 0.00000 0.01091 0.01099 1.87220 A42 1.92561 -0.00008 0.00000 0.00010 0.00018 1.92579 A43 1.93067 0.00005 0.00000 -0.00929 -0.00925 1.92143 A44 1.86347 0.00016 0.00000 -0.00934 -0.00955 1.85392 A45 1.94453 0.00012 0.00000 0.00118 0.00118 1.94571 A46 1.94806 -0.00003 0.00000 -0.00123 -0.00123 1.94683 A47 1.93867 0.00007 0.00000 -0.00029 -0.00030 1.93838 A48 1.88657 -0.00007 0.00000 -0.00039 -0.00039 1.88618 A49 1.85958 -0.00009 0.00000 0.00084 0.00084 1.86042 A50 1.88279 -0.00001 0.00000 -0.00005 -0.00005 1.88274 A51 1.52942 -0.00049 0.00000 -0.05261 -0.05229 1.47714 A52 1.73066 0.00110 0.00000 0.00702 0.00679 1.73745 A53 0.78668 0.00032 0.00000 -0.00593 -0.00656 0.78012 A54 3.16636 -0.00067 0.00000 -0.01299 -0.01289 3.15347 A55 3.34086 -0.00034 0.00000 0.03030 0.03009 3.37095 A56 3.04767 0.00017 0.00000 -0.00647 -0.00666 3.04101 A57 3.11586 -0.00035 0.00000 -0.02829 -0.02854 3.08731 D1 3.11774 0.00017 0.00000 -0.02893 -0.02893 3.08881 D2 -0.01699 -0.00013 0.00000 -0.01435 -0.01436 -0.03135 D3 -1.07068 0.00020 0.00000 -0.03057 -0.03057 -1.10125 D4 2.07777 -0.00011 0.00000 -0.01599 -0.01599 2.06177 D5 1.01912 0.00020 0.00000 -0.03049 -0.03049 0.98863 D6 -2.11562 -0.00011 0.00000 -0.01591 -0.01592 -2.13153 D7 0.00741 -0.00015 0.00000 0.00868 0.00868 0.01609 D8 -3.13305 -0.00017 0.00000 0.00724 0.00725 -3.12580 D9 -3.14139 0.00017 0.00000 -0.00666 -0.00667 3.13512 D10 0.00133 0.00015 0.00000 -0.00810 -0.00810 -0.00677 D11 3.14114 0.00002 0.00000 -0.00038 -0.00038 3.14075 D12 0.00172 0.00000 0.00000 0.00117 0.00116 0.00289 D13 -0.00156 0.00004 0.00000 0.00102 0.00101 -0.00055 D14 -3.14098 0.00003 0.00000 0.00257 0.00256 -3.13842 D15 3.13980 -0.00001 0.00000 -0.00098 -0.00098 3.13882 D16 0.00046 0.00000 0.00000 -0.00134 -0.00133 -0.00087 D17 -0.00073 -0.00003 0.00000 -0.00232 -0.00232 -0.00305 D18 -3.14007 -0.00002 0.00000 -0.00268 -0.00267 3.14045 D19 0.00272 -0.00002 0.00000 0.00351 0.00349 0.00621 D20 -3.14078 -0.00002 0.00000 0.00116 0.00115 -3.13963 D21 -3.14102 0.00000 0.00000 0.00197 0.00196 -3.13906 D22 -0.00134 0.00000 0.00000 -0.00038 -0.00038 -0.00173 D23 3.13501 -0.00001 0.00000 -0.00467 -0.00472 3.13029 D24 -0.00151 -0.00002 0.00000 -0.00642 -0.00637 -0.00789 D25 -0.00474 -0.00001 0.00000 -0.00242 -0.00247 -0.00721 D26 -3.14126 -0.00001 0.00000 -0.00417 -0.00413 3.13779 D27 3.05827 0.00015 0.00000 -0.06236 -0.06229 2.99598 D28 -0.08885 0.00016 0.00000 -0.06044 -0.06049 -0.14934 D29 -0.00076 0.00003 0.00000 0.00511 0.00506 0.00431 D30 3.13631 0.00005 0.00000 0.00935 0.00930 -3.13757 D31 -3.13703 0.00002 0.00000 0.00325 0.00331 -3.13372 D32 0.00004 0.00004 0.00000 0.00749 0.00756 0.00760 D33 2.78299 0.00006 0.00000 -0.04635 -0.04664 2.73635 D34 -0.42885 0.00024 0.00000 -0.04856 -0.04830 -0.47714 D35 -3.05035 0.00005 0.00000 -0.01823 -0.01847 -3.06882 D36 -0.92318 -0.00022 0.00000 -0.03048 -0.03075 -0.95393 D37 1.13896 -0.00011 0.00000 -0.02487 -0.02448 1.11448 D38 0.18517 -0.00012 0.00000 -0.01176 -0.01181 0.17336 D39 2.31233 -0.00039 0.00000 -0.02401 -0.02408 2.28825 D40 -1.90871 -0.00028 0.00000 -0.01841 -0.01781 -1.92653 D41 -0.25762 -0.00015 0.00000 0.01672 0.01676 -0.24087 D42 2.87674 -0.00012 0.00000 -0.02481 -0.02466 2.85208 D43 -0.17655 -0.00028 0.00000 -0.02000 -0.01947 -0.19602 D44 0.00189 0.00000 0.00000 -0.00088 -0.00086 0.00103 D45 3.14116 -0.00002 0.00000 -0.00051 -0.00050 3.14066 D46 -3.13513 -0.00003 0.00000 -0.00517 -0.00515 -3.14028 D47 0.00415 -0.00004 0.00000 -0.00480 -0.00480 -0.00065 D48 1.80183 -0.00001 0.00000 0.01481 0.01491 1.81674 D49 -2.33308 0.00001 0.00000 0.02067 0.02085 -2.31222 D50 -0.33621 0.00007 0.00000 0.01927 0.01945 -0.31676 D51 0.28530 0.00060 0.00000 0.06756 0.06746 0.35276 D52 2.43358 0.00061 0.00000 0.07342 0.07340 2.50698 D53 -1.85274 0.00068 0.00000 0.07201 0.07199 -1.78075 D54 -2.93952 -0.00034 0.00000 -0.00416 -0.00418 -2.94371 D55 -0.79125 -0.00033 0.00000 0.00170 0.00176 -0.78949 D56 1.20562 -0.00026 0.00000 0.00029 0.00035 1.20597 D57 -1.31403 0.00034 0.00000 0.04310 0.04346 -1.27057 D58 0.83425 0.00035 0.00000 0.04896 0.04940 0.88365 D59 2.83111 0.00042 0.00000 0.04756 0.04799 2.87911 D60 -0.38007 -0.00012 0.00000 -0.01229 -0.01218 -0.39226 D61 -2.50614 0.00011 0.00000 -0.00231 -0.00217 -2.50831 D62 1.71644 0.00013 0.00000 0.00070 0.00139 1.71783 D63 2.11841 0.00025 0.00000 -0.03740 -0.03733 2.08108 D64 -2.05389 0.00023 0.00000 -0.03793 -0.03787 -2.09176 D65 0.04811 0.00024 0.00000 -0.03903 -0.03897 0.00915 D66 -0.00712 0.00016 0.00000 -0.04791 -0.04797 -0.05509 D67 2.10376 0.00013 0.00000 -0.04844 -0.04850 2.05526 D68 -2.07742 0.00015 0.00000 -0.04954 -0.04960 -2.12702 D69 -2.06510 -0.00002 0.00000 -0.03069 -0.03069 -2.09580 D70 0.04578 -0.00004 0.00000 -0.03122 -0.03123 0.01455 D71 2.14778 -0.00003 0.00000 -0.03232 -0.03233 2.11545 D72 -0.66320 -0.00010 0.00000 -0.00560 -0.00510 -0.66830 D73 1.52575 0.00003 0.00000 -0.00083 -0.00046 1.52529 D74 -2.65857 0.00014 0.00000 -0.01764 -0.01717 -2.67574 D75 0.32161 0.00011 0.00000 -0.01659 -0.01690 0.30471 D76 -1.85525 0.00014 0.00000 -0.01699 -0.01696 -1.87221 D77 2.33232 0.00011 0.00000 -0.00616 -0.00636 2.32596 D78 0.52849 0.00017 0.00000 0.01614 0.01642 0.54491 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.316223 0.001800 NO RMS Displacement 0.051620 0.001200 NO Predicted change in Energy=-2.162670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145257 0.045929 0.036509 2 6 0 -0.082564 0.000043 1.568898 3 6 0 1.228984 -0.023683 2.214551 4 6 0 2.452637 0.012351 1.502551 5 6 0 3.669775 -0.010832 2.150326 6 6 0 3.768732 -0.080399 3.583564 7 8 0 4.921813 -0.112620 4.150012 8 6 0 2.517856 -0.113744 4.292859 9 6 0 1.310905 -0.085491 3.626257 10 1 0 0.376154 -0.112365 4.180485 11 1 0 2.536727 -0.162542 5.378382 12 1 0 4.602767 0.019120 1.592540 13 1 0 2.442525 0.063171 0.415121 14 8 0 -1.145881 -0.038356 2.196409 15 1 0 -1.194770 0.003708 -0.264085 16 1 0 0.303693 0.967958 -0.353325 17 1 0 0.395132 -0.794022 -0.416877 18 6 0 5.208092 0.043864 6.275854 19 6 0 6.705166 0.039568 6.138606 20 6 0 7.361059 1.427954 6.322338 21 1 0 8.058895 1.433169 7.165641 22 1 0 7.909878 1.735714 5.425054 23 1 0 6.608662 2.193186 6.534682 24 1 0 7.116656 -0.673766 6.859012 25 1 0 6.940809 -0.361004 5.140065 26 1 0 4.640659 0.949440 6.162854 27 1 0 4.665435 -0.882406 6.348851 28 35 0 4.975299 0.347483 8.669467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534358 0.000000 3 C 2.576286 1.462049 0.000000 4 C 2.983196 2.536099 1.416182 0.000000 5 C 4.361871 3.797134 2.441670 1.378976 0.000000 6 C 5.283641 4.347163 2.885782 2.464006 1.438333 7 O 6.528495 5.631929 4.170241 3.622361 2.361504 8 C 5.023364 3.767637 2.447175 2.793918 2.434740 9 C 3.876077 2.486322 1.415431 2.413142 2.783561 10 H 4.179649 2.653949 2.144780 3.390969 3.870374 11 H 5.980979 4.625936 3.426267 3.880687 3.424494 12 H 4.996567 4.685429 3.430910 2.152023 1.087426 13 H 2.615389 2.776916 2.172136 1.088663 2.126630 14 O 2.381915 1.235268 2.374980 3.665153 4.815956 15 H 1.092528 2.144025 3.466838 4.052734 5.430782 16 H 1.097116 2.186549 2.904049 2.995900 4.307761 17 H 1.096858 2.191355 2.865859 2.927075 4.234054 18 C 8.221178 7.081553 5.686128 5.511620 4.403338 19 C 9.174090 8.182730 6.737268 6.291085 5.012236 20 C 9.887690 8.946600 7.522202 7.023311 5.753378 21 H 10.957056 9.983022 8.560573 8.094408 6.819303 22 H 9.837530 9.042213 7.618213 6.938119 5.634957 23 H 9.615216 8.616344 7.246998 6.881201 5.719905 24 H 9.989989 8.959246 7.527171 7.135510 5.873005 25 H 8.742094 7.887417 6.426303 5.789179 4.445314 26 H 7.826457 6.656923 5.308069 5.232973 4.238528 27 H 7.990634 6.794863 5.444175 5.402194 4.402112 28 Br 10.041862 8.724721 7.472522 7.605316 6.658226 6 7 8 9 10 6 C 0.000000 7 O 1.285106 0.000000 8 C 1.438369 2.408198 0.000000 9 C 2.458203 3.648796 1.379089 0.000000 10 H 3.444840 4.545761 2.144648 1.087037 0.000000 11 H 2.178522 2.683285 1.086783 2.139748 2.470941 12 H 2.160947 2.580660 3.414122 3.870827 4.957721 13 H 3.437799 4.486332 3.882502 3.407940 4.298682 14 O 5.106799 6.374872 4.221819 2.842972 2.501726 15 H 6.280751 7.543896 5.879041 4.628296 4.715451 16 H 5.348330 6.540238 5.259241 4.238078 4.661307 17 H 5.281474 6.466191 5.210600 4.205662 4.647662 18 C 3.055426 2.150732 3.345815 4.714357 5.269022 19 C 3.894262 2.675447 4.578630 5.951940 6.626742 20 C 4.762439 3.611411 5.472864 6.794390 7.466526 21 H 5.790308 4.617875 6.430314 7.769745 8.385960 22 H 4.882463 3.737727 5.811736 7.078058 7.856293 23 H 4.684387 3.721404 5.204074 6.458910 7.049961 24 H 4.721148 3.531416 5.296011 6.671095 7.274891 25 H 3.544504 2.262354 4.510146 5.836381 6.639074 26 H 2.910939 2.293154 3.022175 4.311922 4.821122 27 H 3.015644 2.343756 3.070838 4.393230 4.867515 28 Br 5.244549 4.543130 5.040482 6.248937 6.443178 11 12 13 14 15 11 H 0.000000 12 H 4.316725 0.000000 13 H 4.969284 2.460671 0.000000 14 O 4.868469 5.780564 4.007487 0.000000 15 H 6.766768 6.087588 3.700645 2.461338 0.000000 16 H 6.254354 4.813389 2.446171 3.100819 1.784135 17 H 6.210494 4.733197 2.370405 3.126502 1.785359 18 C 2.825641 4.722336 6.480503 7.551265 9.152544 19 C 4.242012 5.008713 7.136451 8.785553 10.168811 20 C 5.166712 5.653669 7.807037 9.567727 10.890898 21 H 6.019545 6.708488 8.887633 10.563454 11.953012 22 H 5.698798 5.345264 7.601893 9.776413 10.874777 23 H 4.844288 5.759769 7.703420 9.161514 10.578780 24 H 4.840388 5.876687 7.994642 9.508582 10.967100 25 H 4.414988 4.265661 6.537551 8.611839 9.773715 26 H 2.505679 4.664194 6.217210 7.084666 8.732250 27 H 2.447736 4.841401 6.406606 7.192121 8.880210 28 Br 4.127711 7.094328 8.638865 8.917298 10.862609 16 17 18 19 20 16 H 0.000000 17 H 1.765496 0.000000 18 C 8.297776 8.286090 0.000000 19 C 9.164383 9.137055 1.503358 0.000000 20 C 9.725353 9.943759 2.559909 1.546470 0.000000 21 H 10.811772 11.008553 3.293777 2.197614 1.094606 22 H 9.582962 9.848814 3.299374 2.199408 1.095918 23 H 9.417985 9.790584 2.578405 2.191861 1.093971 24 H 10.056317 9.906155 2.120774 1.094146 2.182883 25 H 8.717498 8.597267 2.110982 1.101394 2.185120 26 H 7.827529 8.022284 1.074624 2.256245 2.766765 27 H 8.207789 8.001149 1.076002 2.248275 3.550332 28 Br 10.179374 10.239269 2.423997 3.080992 3.516857 21 22 23 24 25 21 H 0.000000 22 H 1.772959 0.000000 23 H 1.754683 1.770231 0.000000 24 H 2.328306 2.913937 2.929617 0.000000 25 H 2.927820 2.327346 2.929020 1.755996 0.000000 26 H 3.594984 3.442436 2.357582 3.041380 2.837966 27 H 4.188628 4.270171 3.642791 2.512424 2.628754 28 Br 3.598440 4.589679 3.260644 2.984310 4.101447 26 27 28 26 H 0.000000 27 H 1.841431 0.000000 28 Br 2.599508 2.644598 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.053826 0.137671 0.215869 2 6 0 -4.822686 -0.775696 0.150232 3 6 0 -3.502902 -0.161433 0.014448 4 6 0 -3.292934 1.237978 -0.041529 5 6 0 -2.030329 1.777528 -0.169170 6 6 0 -0.855256 0.953098 -0.260377 7 8 0 0.303476 1.493244 -0.391068 8 6 0 -1.084151 -0.465636 -0.199496 9 6 0 -2.354786 -0.985186 -0.067441 10 1 0 -2.507089 -2.060630 -0.024129 11 1 0 -0.228899 -1.133438 -0.260168 12 1 0 -1.881718 2.854006 -0.209238 13 1 0 -4.144092 1.913902 0.020470 14 8 0 -4.998689 -1.997657 0.191726 15 1 0 -6.945033 -0.492640 0.261428 16 1 0 -6.024272 0.783346 1.102376 17 1 0 -6.119144 0.793982 -0.660537 18 6 0 2.148462 0.393668 -0.278802 19 6 0 2.974674 1.643520 -0.402615 20 6 0 3.607525 2.117517 0.926443 21 1 0 4.700422 2.132432 0.867136 22 1 0 3.268044 3.123639 1.197566 23 1 0 3.348383 1.443021 1.747826 24 1 0 3.751476 1.471830 -1.153785 25 1 0 2.319834 2.429205 -0.811214 26 1 0 1.759151 0.074704 0.670680 27 1 0 1.813214 -0.126729 -1.158902 28 35 0 3.887105 -1.268843 0.019424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0672843 0.1535493 0.1363854 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1072.5500566790 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.55D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000566 -0.000359 0.002256 Ang= -0.27 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80431150 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023467 0.000840406 -0.000065984 2 6 0.000551391 -0.003238856 0.000021646 3 6 -0.000435968 0.000805382 -0.000215515 4 6 0.000367378 0.000239863 0.000013610 5 6 -0.000548036 -0.000320374 -0.000472205 6 6 0.001804870 -0.000091646 0.000710044 7 8 -0.000623492 -0.000424932 -0.004302503 8 6 -0.000505906 0.000194036 -0.000153243 9 6 0.000179837 0.000165701 0.000290847 10 1 -0.000030771 -0.000010473 0.000004497 11 1 0.000001547 -0.000018142 0.000031681 12 1 0.000040127 -0.000060790 0.000005096 13 1 -0.000012761 0.000047518 0.000002461 14 8 -0.000341118 0.001079339 0.000130642 15 1 -0.000020245 0.000152620 -0.000008100 16 1 0.000061055 0.000063309 -0.000272058 17 1 -0.000091642 0.000038968 0.000231413 18 6 -0.000583323 0.001110853 0.010192379 19 6 0.003090158 -0.000918076 -0.002900833 20 6 -0.000488554 -0.000582255 0.000325857 21 1 0.000065087 -0.000006056 0.000036237 22 1 -0.000037126 -0.000082290 -0.000052418 23 1 -0.000063467 0.000013808 0.000159803 24 1 -0.000938652 0.000174992 0.000817099 25 1 -0.003287093 0.002006092 0.002433506 26 1 -0.000145922 -0.000206905 -0.002506529 27 1 0.000189428 -0.000228100 -0.001521686 28 35 0.001826663 -0.000743992 -0.002935743 ------------------------------------------------------------------- Cartesian Forces: Max 0.010192379 RMS 0.001568231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003577124 RMS 0.000549435 Search for a saddle point. Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00681 -0.00165 0.00347 0.00978 0.01243 Eigenvalues --- 0.01628 0.01649 0.01769 0.01931 0.01946 Eigenvalues --- 0.02038 0.02078 0.02097 0.02168 0.02174 Eigenvalues --- 0.02486 0.02927 0.03578 0.04297 0.04934 Eigenvalues --- 0.05430 0.05719 0.05724 0.05904 0.06350 Eigenvalues --- 0.06953 0.07249 0.07408 0.08074 0.08333 Eigenvalues --- 0.09531 0.11111 0.12405 0.14527 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16058 0.16102 0.20345 Eigenvalues --- 0.22000 0.22919 0.23992 0.24915 0.24994 Eigenvalues --- 0.25000 0.25001 0.25103 0.28538 0.29094 Eigenvalues --- 0.32142 0.34019 0.34026 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36664 0.36668 0.38214 Eigenvalues --- 0.39029 0.42204 0.42453 0.46698 0.49173 Eigenvalues --- 0.70014 0.77764 0.89216 Eigenvectors required to have negative eigenvalues: D71 D69 D65 D70 D63 1 0.28831 0.28270 0.27929 0.27625 0.27368 D68 D64 D66 D67 R15 1 0.26790 0.26723 0.26229 0.25585 0.18355 RFO step: Lambda0=4.272490544D-04 Lambda=-2.92576334D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.08113654 RMS(Int)= 0.00441547 Iteration 2 RMS(Cart)= 0.00447287 RMS(Int)= 0.00054355 Iteration 3 RMS(Cart)= 0.00002318 RMS(Int)= 0.00054325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 0.00015 0.00000 0.00184 0.00184 2.90136 R2 2.06458 0.00002 0.00000 0.00019 0.00019 2.06477 R3 2.07325 0.00017 0.00000 0.00050 0.00050 2.07375 R4 2.07276 -0.00017 0.00000 -0.00037 -0.00037 2.07239 R5 2.76287 -0.00015 0.00000 -0.00246 -0.00246 2.76041 R6 2.33432 0.00033 0.00000 0.00166 0.00166 2.33598 R7 2.67620 0.00020 0.00000 0.00150 0.00150 2.67770 R8 2.67478 0.00017 0.00000 0.00202 0.00201 2.67679 R9 2.60589 -0.00013 0.00000 -0.00092 -0.00092 2.60497 R10 2.05727 0.00000 0.00000 0.00019 0.00019 2.05747 R11 2.71806 0.00046 0.00000 0.00466 0.00467 2.72272 R12 2.05494 0.00003 0.00000 0.00036 0.00036 2.05530 R13 2.42850 -0.00101 0.00000 -0.00740 -0.00741 2.42109 R14 2.71812 0.00038 0.00000 0.00519 0.00519 2.72332 R15 4.06429 0.00358 0.00000 0.15822 0.15842 4.22271 R16 4.27523 -0.00062 0.00000 0.07562 0.07575 4.35098 R17 2.60610 -0.00011 0.00000 -0.00135 -0.00135 2.60475 R18 2.05372 0.00003 0.00000 0.00064 0.00064 2.05436 R19 2.05420 0.00003 0.00000 0.00031 0.00031 2.05451 R20 2.84094 0.00039 0.00000 -0.00133 -0.00161 2.83933 R21 2.03074 0.00017 0.00000 -0.00069 -0.00069 2.03005 R22 2.03335 0.00000 0.00000 -0.00066 -0.00066 2.03269 R23 4.58069 -0.00192 0.00000 -0.14730 -0.14685 4.43384 R24 2.92240 -0.00075 0.00000 -0.00163 -0.00163 2.92077 R25 2.06764 0.00004 0.00000 0.00281 0.00368 2.07132 R26 2.08133 -0.00285 0.00000 0.00234 0.00201 2.08334 R27 2.06851 0.00007 0.00000 -0.00060 -0.00060 2.06791 R28 2.07098 0.00000 0.00000 0.00012 0.00012 2.07110 R29 2.06730 0.00009 0.00000 0.00063 0.00063 2.06794 R30 5.63953 -0.00160 0.00000 0.10542 0.10477 5.74430 A1 1.88902 0.00000 0.00000 -0.00034 -0.00034 1.88868 A2 1.94259 0.00038 0.00000 -0.00132 -0.00132 1.94127 A3 1.94958 -0.00032 0.00000 0.00279 0.00279 1.95237 A4 1.90478 -0.00015 0.00000 -0.00194 -0.00194 1.90284 A5 1.90705 0.00011 0.00000 0.00092 0.00091 1.90796 A6 1.87035 -0.00002 0.00000 -0.00017 -0.00017 1.87017 A7 2.06938 0.00008 0.00000 0.00077 0.00076 2.07014 A8 2.06360 -0.00014 0.00000 -0.00236 -0.00236 2.06125 A9 2.14999 0.00007 0.00000 0.00150 0.00149 2.15148 A10 2.15636 0.00007 0.00000 0.00097 0.00097 2.15733 A11 2.08642 0.00002 0.00000 0.00059 0.00059 2.08701 A12 2.04041 -0.00010 0.00000 -0.00156 -0.00156 2.03884 A13 2.12474 0.00006 0.00000 0.00093 0.00093 2.12567 A14 2.08904 -0.00004 0.00000 -0.00095 -0.00095 2.08809 A15 2.06940 -0.00002 0.00000 0.00001 0.00001 2.06941 A16 2.12896 0.00015 0.00000 0.00242 0.00243 2.13138 A17 2.11282 -0.00005 0.00000 -0.00059 -0.00059 2.11223 A18 2.04140 -0.00010 0.00000 -0.00184 -0.00185 2.03956 A19 2.09689 0.00032 0.00000 0.00654 0.00654 2.10344 A20 2.01825 -0.00034 0.00000 -0.00514 -0.00515 2.01309 A21 2.16804 0.00002 0.00000 -0.00140 -0.00140 2.16664 A22 2.15710 0.00062 0.00000 0.00628 0.00612 2.16322 A23 0.99636 -0.00102 0.00000 -0.02309 -0.02271 0.97365 A24 2.12030 0.00018 0.00000 0.00266 0.00266 2.12296 A25 2.06973 -0.00009 0.00000 -0.00248 -0.00249 2.06724 A26 2.09315 -0.00009 0.00000 -0.00017 -0.00018 2.09297 A27 2.13369 0.00005 0.00000 0.00065 0.00065 2.13435 A28 2.04859 -0.00004 0.00000 -0.00104 -0.00104 2.04755 A29 2.10090 -0.00002 0.00000 0.00039 0.00039 2.10129 A30 1.61291 -0.00065 0.00000 -0.00587 -0.00654 1.60637 A31 1.45765 -0.00032 0.00000 -0.07820 -0.07826 1.37939 A32 1.50805 -0.00041 0.00000 -0.03866 -0.03826 1.46979 A33 2.11604 -0.00004 0.00000 -0.01298 -0.01547 2.10057 A34 2.10128 -0.00025 0.00000 -0.00195 -0.00427 2.09701 A35 1.75803 -0.00034 0.00000 0.03801 0.03818 1.79621 A36 2.05586 0.00008 0.00000 -0.00363 -0.00747 2.04838 A37 1.51834 0.00098 0.00000 0.03610 0.03613 1.55448 A38 1.56320 0.00080 0.00000 0.04789 0.04801 1.61121 A39 1.99209 -0.00003 0.00000 -0.00345 -0.00429 1.98779 A40 1.89259 0.00021 0.00000 0.00946 0.01009 1.90267 A41 1.87220 -0.00052 0.00000 0.01641 0.01656 1.88876 A42 1.92579 -0.00018 0.00000 -0.00446 -0.00426 1.92152 A43 1.92143 0.00041 0.00000 -0.00613 -0.00588 1.91555 A44 1.85392 0.00011 0.00000 -0.01186 -0.01236 1.84156 A45 1.94571 0.00002 0.00000 0.00080 0.00080 1.94651 A46 1.94683 -0.00013 0.00000 -0.00428 -0.00428 1.94255 A47 1.93838 -0.00001 0.00000 -0.00056 -0.00056 1.93781 A48 1.88618 0.00005 0.00000 0.00271 0.00271 1.88889 A49 1.86042 -0.00002 0.00000 0.00319 0.00319 1.86361 A50 1.88274 0.00010 0.00000 -0.00152 -0.00153 1.88121 A51 1.47714 -0.00036 0.00000 -0.07322 -0.07263 1.40450 A52 1.73745 0.00222 0.00000 0.02670 0.02619 1.76365 A53 0.78012 0.00042 0.00000 -0.00609 -0.00736 0.77276 A54 3.15347 -0.00040 0.00000 -0.01681 -0.01659 3.13688 A55 3.37095 -0.00099 0.00000 0.03214 0.03163 3.40258 A56 3.04101 0.00016 0.00000 -0.00912 -0.00958 3.03142 A57 3.08731 0.00018 0.00000 -0.03117 -0.03170 3.05561 D1 3.08881 0.00050 0.00000 -0.02979 -0.02979 3.05902 D2 -0.03135 -0.00041 0.00000 -0.02516 -0.02516 -0.05651 D3 -1.10125 0.00055 0.00000 -0.03320 -0.03319 -1.13444 D4 2.06177 -0.00037 0.00000 -0.02856 -0.02856 2.03321 D5 0.98863 0.00057 0.00000 -0.03242 -0.03242 0.95621 D6 -2.13153 -0.00035 0.00000 -0.02779 -0.02779 -2.15933 D7 0.01609 -0.00041 0.00000 0.00576 0.00576 0.02185 D8 -3.12580 -0.00045 0.00000 0.00365 0.00366 -3.12214 D9 3.13512 0.00055 0.00000 0.00083 0.00082 3.13594 D10 -0.00677 0.00051 0.00000 -0.00128 -0.00127 -0.00804 D11 3.14075 0.00004 0.00000 -0.00133 -0.00133 3.13942 D12 0.00289 0.00000 0.00000 0.00058 0.00057 0.00346 D13 -0.00055 0.00008 0.00000 0.00072 0.00071 0.00016 D14 -3.13842 0.00004 0.00000 0.00264 0.00261 -3.13580 D15 3.13882 -0.00003 0.00000 -0.00099 -0.00099 3.13784 D16 -0.00087 0.00002 0.00000 -0.00100 -0.00100 -0.00186 D17 -0.00305 -0.00007 0.00000 -0.00296 -0.00294 -0.00599 D18 3.14045 -0.00002 0.00000 -0.00297 -0.00295 3.13750 D19 0.00621 -0.00007 0.00000 0.00331 0.00329 0.00950 D20 -3.13963 -0.00006 0.00000 0.00044 0.00042 -3.13921 D21 -3.13906 -0.00002 0.00000 0.00142 0.00140 -3.13766 D22 -0.00173 -0.00002 0.00000 -0.00145 -0.00146 -0.00319 D23 3.13029 0.00000 0.00000 -0.00725 -0.00734 3.12295 D24 -0.00789 0.00003 0.00000 -0.00489 -0.00482 -0.01270 D25 -0.00721 0.00000 0.00000 -0.00449 -0.00459 -0.01181 D26 3.13779 0.00003 0.00000 -0.00214 -0.00207 3.13573 D27 2.99598 0.00036 0.00000 -0.07969 -0.07953 2.91645 D28 -0.14934 0.00032 0.00000 -0.08226 -0.08229 -0.23163 D29 0.00431 -0.00002 0.00000 0.00267 0.00259 0.00690 D30 -3.13757 -0.00002 0.00000 0.00878 0.00871 -3.12886 D31 -3.13372 0.00002 0.00000 0.00512 0.00521 -3.12851 D32 0.00760 0.00002 0.00000 0.01122 0.01132 0.01892 D33 2.73635 0.00021 0.00000 -0.05386 -0.05438 2.68197 D34 -0.47714 0.00034 0.00000 -0.06003 -0.05964 -0.53678 D35 -3.06882 -0.00005 0.00000 -0.02959 -0.03011 -3.09893 D36 -0.95393 -0.00001 0.00000 -0.04050 -0.04114 -0.99507 D37 1.11448 0.00018 0.00000 -0.02745 -0.02640 1.08807 D38 0.17336 -0.00021 0.00000 -0.02047 -0.02052 0.15284 D39 2.28825 -0.00017 0.00000 -0.03138 -0.03156 2.25669 D40 -1.92653 0.00002 0.00000 -0.01833 -0.01682 -1.94335 D41 -0.24087 -0.00017 0.00000 0.02794 0.02799 -0.21288 D42 2.85208 -0.00011 0.00000 -0.03832 -0.03795 2.81413 D43 -0.19602 -0.00024 0.00000 -0.03071 -0.02962 -0.22565 D44 0.00103 0.00004 0.00000 0.00118 0.00121 0.00224 D45 3.14066 -0.00001 0.00000 0.00120 0.00122 -3.14130 D46 -3.14028 0.00004 0.00000 -0.00500 -0.00499 3.13791 D47 -0.00065 -0.00001 0.00000 -0.00499 -0.00498 -0.00563 D48 1.81674 0.00038 0.00000 0.03797 0.03802 1.85477 D49 -2.31222 0.00029 0.00000 0.03695 0.03712 -2.27511 D50 -0.31676 0.00027 0.00000 0.03611 0.03629 -0.28047 D51 0.35276 0.00115 0.00000 0.13271 0.13233 0.48509 D52 2.50698 0.00106 0.00000 0.13169 0.13142 2.63840 D53 -1.78075 0.00104 0.00000 0.13085 0.13060 -1.65015 D54 -2.94371 -0.00047 0.00000 -0.01032 -0.01008 -2.95378 D55 -0.78949 -0.00056 0.00000 -0.01134 -0.01098 -0.80047 D56 1.20597 -0.00059 0.00000 -0.01218 -0.01180 1.19417 D57 -1.27057 0.00021 0.00000 0.06915 0.06972 -1.20085 D58 0.88365 0.00012 0.00000 0.06812 0.06882 0.95246 D59 2.87911 0.00009 0.00000 0.06729 0.06799 2.94710 D60 -0.39226 0.00004 0.00000 -0.01719 -0.01698 -0.40924 D61 -2.50831 -0.00009 0.00000 -0.01285 -0.01248 -2.52079 D62 1.71783 -0.00008 0.00000 -0.00486 -0.00357 1.71426 D63 2.08108 0.00021 0.00000 -0.17001 -0.16981 1.91127 D64 -2.09176 0.00020 0.00000 -0.16895 -0.16876 -2.26052 D65 0.00915 0.00023 0.00000 -0.17417 -0.17398 -0.16483 D66 -0.05509 0.00009 0.00000 -0.17652 -0.17668 -0.23177 D67 2.05526 0.00008 0.00000 -0.17547 -0.17563 1.87963 D68 -2.12702 0.00011 0.00000 -0.18069 -0.18085 -2.30787 D69 -2.09580 -0.00019 0.00000 -0.15565 -0.15568 -2.25148 D70 0.01455 -0.00020 0.00000 -0.15460 -0.15463 -0.14008 D71 2.11545 -0.00017 0.00000 -0.15982 -0.15984 1.95561 D72 -0.66830 -0.00005 0.00000 -0.00373 -0.00250 -0.67081 D73 1.52529 -0.00006 0.00000 -0.00452 -0.00381 1.52148 D74 -2.67574 0.00040 0.00000 -0.02125 -0.02018 -2.69592 D75 0.30471 0.00019 0.00000 -0.02648 -0.02763 0.27708 D76 -1.87221 0.00032 0.00000 -0.02917 -0.02952 -1.90173 D77 2.32596 0.00025 0.00000 -0.01360 -0.01429 2.31167 D78 0.54491 0.00007 0.00000 0.02389 0.02445 0.56936 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.401853 0.001800 NO RMS Displacement 0.081184 0.001200 NO Predicted change in Energy=-1.483082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174461 0.060579 0.029618 2 6 0 -0.104474 -0.036141 1.560302 3 6 0 1.208170 -0.049087 2.201071 4 6 0 2.429414 0.048643 1.489150 5 6 0 3.648340 0.035097 2.132791 6 6 0 3.757565 -0.090424 3.563954 7 8 0 4.907235 -0.120034 4.128597 8 6 0 2.506005 -0.183811 4.272260 9 6 0 1.297203 -0.161618 3.610280 10 1 0 0.364889 -0.233170 4.164963 11 1 0 2.529321 -0.268049 5.355860 12 1 0 4.578166 0.113110 1.573995 13 1 0 2.414356 0.142480 0.404541 14 8 0 -1.166001 -0.127619 2.187078 15 1 0 -1.221233 -0.028413 -0.270688 16 1 0 0.219358 1.021064 -0.326217 17 1 0 0.410865 -0.729102 -0.456661 18 6 0 5.222653 0.105154 6.329296 19 6 0 6.715576 0.030414 6.177229 20 6 0 7.432156 1.387616 6.360015 21 1 0 8.005015 1.416927 7.291919 22 1 0 8.117914 1.590771 5.529571 23 1 0 6.710942 2.209311 6.406604 24 1 0 7.110819 -0.703057 6.889426 25 1 0 6.940248 -0.377963 5.178147 26 1 0 4.698899 1.015545 6.103692 27 1 0 4.640445 -0.796932 6.394916 28 35 0 4.950452 0.560135 8.614897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535333 0.000000 3 C 2.576607 1.460749 0.000000 4 C 2.985053 2.536304 1.416975 0.000000 5 C 4.363232 3.796898 2.442576 1.378492 0.000000 6 C 5.289156 4.351197 2.891120 2.467416 1.440803 7 O 6.531300 5.632087 4.171747 3.624187 2.364767 8 C 5.024404 3.767111 2.447928 2.793851 2.435195 9 C 3.877668 2.486535 1.416496 2.413567 2.783796 10 H 4.180701 2.653937 2.145199 3.391409 3.870754 11 H 5.982248 4.625681 3.427256 3.880944 3.425241 12 H 4.997531 4.685037 3.431676 2.151392 1.087619 13 H 2.617107 2.777083 2.172349 1.088764 2.126287 14 O 2.381849 1.236146 2.375511 3.666767 4.817396 15 H 1.092628 2.144699 3.465836 4.053417 5.430791 16 H 1.097381 2.186665 2.917218 3.020846 4.333218 17 H 1.096662 2.194062 2.856861 2.909571 4.215508 18 C 8.295588 7.151332 5.760391 5.588595 4.482636 19 C 9.233994 8.236111 6.793208 6.352134 5.075966 20 C 9.984768 9.047935 7.622266 7.109543 5.832323 21 H 11.022002 10.036267 8.617600 8.162822 6.892508 22 H 10.067495 9.274137 7.842998 7.145782 5.825404 23 H 9.627657 8.659018 7.284736 6.868866 5.689658 24 H 10.035707 8.994709 7.566348 7.186347 5.929520 25 H 8.793109 7.926775 6.467447 5.842801 4.503496 26 H 7.845761 6.694836 5.343134 5.232539 4.222914 27 H 8.027183 6.816638 5.470660 5.447036 4.454465 28 Br 10.011059 8.699145 7.450704 7.575852 6.632409 6 7 8 9 10 6 C 0.000000 7 O 1.281186 0.000000 8 C 1.441118 2.406368 0.000000 9 C 2.461828 3.647288 1.378373 0.000000 10 H 3.448455 4.543900 2.144371 1.087199 0.000000 11 H 2.179693 2.680029 1.087120 2.139273 2.470672 12 H 2.162117 2.586240 3.415061 3.871259 4.958298 13 H 3.440981 4.489093 3.882539 3.408412 4.299092 14 O 5.112600 6.376029 4.223123 2.845002 2.503356 15 H 6.284645 7.544549 5.878335 4.628410 4.715157 16 H 5.374733 6.566861 5.275080 4.249294 4.665295 17 H 5.270072 6.450806 5.200927 4.200910 4.648383 18 C 3.135578 2.234564 3.419806 4.782611 5.328853 19 C 3.948877 2.736718 4.625504 5.998739 6.667077 20 C 4.848214 3.691539 5.576295 6.899190 7.575716 21 H 5.848988 4.686694 6.474551 7.812874 8.418563 22 H 5.069784 3.898467 6.018596 7.299085 8.080737 23 H 4.700199 3.724046 5.288095 6.538295 7.159822 24 H 4.762183 3.580206 5.321981 6.696572 7.290478 25 H 3.580191 2.302439 4.529993 5.860799 6.654537 26 H 2.925670 2.287781 3.098609 4.378852 4.909338 27 H 3.048438 2.380246 3.072039 4.397168 4.854987 28 Br 5.230509 4.537773 5.038578 6.238056 6.438838 11 12 13 14 15 11 H 0.000000 12 H 4.318049 0.000000 13 H 4.969639 2.459788 0.000000 14 O 4.869939 5.781805 4.008659 0.000000 15 H 6.766249 6.087357 3.701709 2.460387 0.000000 16 H 6.267675 4.840909 2.474659 3.091172 1.783196 17 H 6.203695 4.711611 2.348467 3.136502 1.785860 18 C 2.888060 4.798783 6.556726 7.617549 9.225037 19 C 4.276501 5.075936 7.199790 8.835470 10.226047 20 C 5.271371 5.716259 7.886466 9.676655 10.993294 21 H 6.047371 6.792488 8.961900 10.609079 12.016892 22 H 5.892178 5.509981 7.803465 10.015798 11.112355 23 H 4.972658 5.683037 7.665325 9.236443 10.607216 24 H 4.850895 5.944263 8.051424 9.536716 11.006610 25 H 4.415874 4.337108 6.598627 8.644099 9.819459 26 H 2.629436 4.620294 6.201750 7.144490 8.761879 27 H 2.411680 4.906459 6.459300 7.201993 8.909555 28 Br 4.143559 7.064894 8.603264 8.899486 10.834653 16 17 18 19 20 16 H 0.000000 17 H 1.765438 0.000000 18 C 8.376617 8.360532 0.000000 19 C 9.245380 9.183395 1.502508 0.000000 20 C 9.841978 10.012297 2.554909 1.545605 0.000000 21 H 10.899962 11.059704 3.223187 2.197181 1.094291 22 H 9.848960 10.030722 3.350994 2.195615 1.095980 23 H 9.427804 9.768810 2.578461 2.190941 1.094304 24 H 10.125727 9.942588 2.128878 1.096094 2.180470 25 H 8.799186 8.631756 2.123365 1.102458 2.180838 26 H 7.836457 8.029275 1.074257 2.245635 2.770349 27 H 8.247712 8.052208 1.075653 2.244562 3.545014 28 Br 10.126166 10.225612 2.346289 3.055895 3.453705 21 22 23 24 25 21 H 0.000000 22 H 1.774496 0.000000 23 H 1.756781 1.769561 0.000000 24 H 2.335791 2.850455 2.979078 0.000000 25 H 2.970419 2.320842 2.873268 1.750216 0.000000 26 H 3.536014 3.514280 2.359057 3.064038 2.796809 27 H 4.126272 4.306128 3.650286 2.521131 2.635367 28 Br 3.437255 4.540293 3.270423 3.039752 4.080511 26 27 28 26 H 0.000000 27 H 1.836654 0.000000 28 Br 2.564533 2.620314 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.055015 0.150349 0.308555 2 6 0 -4.832653 -0.763370 0.140643 3 6 0 -3.513652 -0.149813 0.008085 4 6 0 -3.291451 1.248970 0.051097 5 6 0 -2.029069 1.788016 -0.075632 6 6 0 -0.861441 0.966722 -0.270659 7 8 0 0.295031 1.501448 -0.405118 8 6 0 -1.105126 -0.453176 -0.307066 9 6 0 -2.374691 -0.972572 -0.171628 10 1 0 -2.535413 -2.047399 -0.201905 11 1 0 -0.257476 -1.120782 -0.439815 12 1 0 -1.872593 2.863681 -0.038564 13 1 0 -4.133954 1.923874 0.192879 14 8 0 -5.020134 -1.984415 0.096403 15 1 0 -6.951354 -0.474476 0.306116 16 1 0 -6.008867 0.706000 1.253737 17 1 0 -6.126037 0.889794 -0.498195 18 6 0 2.215566 0.364143 -0.298538 19 6 0 3.028566 1.615900 -0.470772 20 6 0 3.725422 2.092819 0.823769 21 1 0 4.809153 1.950143 0.772368 22 1 0 3.528042 3.153883 1.014441 23 1 0 3.373008 1.526156 1.691063 24 1 0 3.771251 1.453555 -1.260384 25 1 0 2.363637 2.409300 -0.849980 26 1 0 1.783043 0.124677 0.655196 27 1 0 1.830911 -0.153009 -1.159715 28 35 0 3.851106 -1.276274 0.074438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0706923 0.1532320 0.1361919 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1072.9737831685 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.58D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000284 -0.000434 0.002916 Ang= -0.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80616594 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041724 0.001207677 0.000071590 2 6 0.001005468 -0.004069754 -0.000033625 3 6 -0.000821660 0.001020353 -0.000400415 4 6 0.000538843 0.000405381 0.000046543 5 6 -0.000886350 -0.000370436 -0.000782813 6 6 0.003267791 -0.000527492 0.000312644 7 8 -0.001964934 -0.000992272 -0.006420330 8 6 -0.000849199 0.000573867 -0.000309699 9 6 0.000240724 0.000180120 0.000474324 10 1 -0.000051545 -0.000023664 0.000007309 11 1 0.000104011 -0.000214907 0.000048180 12 1 0.000074654 -0.000102289 -0.000012434 13 1 -0.000052998 0.000045136 -0.000103863 14 8 -0.000511861 0.001313971 0.000209118 15 1 -0.000031838 0.000151305 0.000042205 16 1 0.000116352 0.000044634 -0.000289628 17 1 -0.000118986 -0.000028772 0.000257677 18 6 -0.000690231 0.003535174 0.017458722 19 6 0.005405956 -0.001634604 -0.002996705 20 6 -0.000150435 -0.000533194 0.000294993 21 1 -0.000438576 0.000357192 0.000316878 22 1 0.000476418 -0.000104051 0.000303931 23 1 0.000156053 0.000204474 -0.000546603 24 1 -0.001566601 0.000523578 0.000906708 25 1 -0.006031888 0.002849447 0.002266660 26 1 -0.000276723 -0.000750430 -0.004187535 27 1 0.000071907 -0.000857352 -0.002611960 28 35 0.002943926 -0.002203091 -0.004321870 ------------------------------------------------------------------- Cartesian Forces: Max 0.017458722 RMS 0.002570713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006576959 RMS 0.000902170 Search for a saddle point. Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00657 -0.00347 0.00347 0.00979 0.01243 Eigenvalues --- 0.01628 0.01649 0.01769 0.01931 0.01946 Eigenvalues --- 0.02038 0.02078 0.02096 0.02168 0.02174 Eigenvalues --- 0.02482 0.02924 0.03567 0.04291 0.04911 Eigenvalues --- 0.05414 0.05719 0.05723 0.05868 0.06314 Eigenvalues --- 0.06953 0.07249 0.07396 0.08046 0.08288 Eigenvalues --- 0.09513 0.11059 0.12401 0.14465 0.15980 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16058 0.16102 0.20242 Eigenvalues --- 0.22000 0.22918 0.23991 0.24888 0.24992 Eigenvalues --- 0.25000 0.25001 0.25047 0.28538 0.29094 Eigenvalues --- 0.31902 0.34019 0.34026 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36664 0.36668 0.38213 Eigenvalues --- 0.39028 0.42203 0.42453 0.46698 0.49173 Eigenvalues --- 0.70011 0.77900 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 -0.29511 0.27062 -0.24528 -0.24211 -0.24024 R30 D71 D28 D69 D27 1 -0.22764 -0.18554 0.18550 -0.18275 0.18185 RFO step: Lambda0=1.395099181D-03 Lambda=-6.31724917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05198840 RMS(Int)= 0.02270385 Iteration 2 RMS(Cart)= 0.02523212 RMS(Int)= 0.00116543 Iteration 3 RMS(Cart)= 0.00119796 RMS(Int)= 0.00012052 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00012051 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90136 0.00000 0.00000 0.00019 0.00019 2.90154 R2 2.06477 0.00001 0.00000 0.00003 0.00003 2.06480 R3 2.07375 0.00017 0.00000 -0.00038 -0.00038 2.07337 R4 2.07239 -0.00016 0.00000 0.00036 0.00036 2.07275 R5 2.76041 -0.00058 0.00000 -0.00217 -0.00217 2.75825 R6 2.33598 0.00045 0.00000 0.00090 0.00090 2.33687 R7 2.67770 0.00029 0.00000 0.00104 0.00104 2.67873 R8 2.67679 0.00022 0.00000 0.00078 0.00078 2.67757 R9 2.60497 -0.00021 0.00000 -0.00071 -0.00071 2.60427 R10 2.05747 0.00011 0.00000 0.00053 0.00053 2.05799 R11 2.72272 0.00078 0.00000 0.00297 0.00297 2.72570 R12 2.05530 0.00006 0.00000 0.00028 0.00028 2.05559 R13 2.42109 -0.00166 0.00000 -0.00351 -0.00351 2.41758 R14 2.72332 0.00050 0.00000 0.00167 0.00167 2.72499 R15 4.22271 0.00658 0.00000 0.09277 0.09269 4.31540 R16 4.35098 -0.00104 0.00000 -0.01110 -0.01106 4.33992 R17 2.60475 -0.00023 0.00000 -0.00065 -0.00065 2.60409 R18 2.05436 0.00007 0.00000 0.00028 0.00028 2.05464 R19 2.05451 0.00005 0.00000 0.00022 0.00022 2.05473 R20 2.83933 0.00102 0.00000 0.00555 0.00550 2.84483 R21 2.03005 0.00038 0.00000 0.00202 0.00202 2.03207 R22 2.03269 0.00052 0.00000 0.00266 0.00266 2.03535 R23 4.43384 -0.00285 0.00000 -0.07102 -0.07106 4.36279 R24 2.92077 0.00000 0.00000 -0.00086 -0.00086 2.91991 R25 2.07132 -0.00004 0.00000 -0.00036 -0.00047 2.07084 R26 2.08334 -0.00342 0.00000 -0.00307 -0.00296 2.08038 R27 2.06791 0.00005 0.00000 -0.00131 -0.00131 2.06660 R28 2.07110 0.00005 0.00000 0.00113 0.00113 2.07223 R29 2.06794 0.00003 0.00000 0.00196 0.00196 2.06989 R30 5.74430 -0.00268 0.00000 -0.07724 -0.07715 5.66714 A1 1.88868 -0.00006 0.00000 -0.00060 -0.00060 1.88808 A2 1.94127 0.00044 0.00000 -0.00228 -0.00228 1.93899 A3 1.95237 -0.00038 0.00000 0.00293 0.00293 1.95530 A4 1.90284 -0.00011 0.00000 0.00017 0.00016 1.90300 A5 1.90796 0.00013 0.00000 -0.00037 -0.00037 1.90760 A6 1.87017 -0.00001 0.00000 0.00012 0.00012 1.87030 A7 2.07014 -0.00016 0.00000 -0.00111 -0.00145 2.06869 A8 2.06125 -0.00007 0.00000 -0.00098 -0.00131 2.05993 A9 2.15148 0.00026 0.00000 0.00096 0.00062 2.15210 A10 2.15733 -0.00003 0.00000 -0.00029 -0.00028 2.15705 A11 2.08701 0.00008 0.00000 0.00069 0.00069 2.08770 A12 2.03884 -0.00004 0.00000 -0.00040 -0.00041 2.03844 A13 2.12567 0.00004 0.00000 0.00020 0.00020 2.12587 A14 2.08809 -0.00007 0.00000 -0.00048 -0.00048 2.08761 A15 2.06941 0.00003 0.00000 0.00028 0.00028 2.06969 A16 2.13138 0.00019 0.00000 0.00133 0.00133 2.13271 A17 2.11223 -0.00006 0.00000 -0.00034 -0.00035 2.11188 A18 2.03956 -0.00013 0.00000 -0.00097 -0.00097 2.03858 A19 2.10344 0.00063 0.00000 0.00321 0.00321 2.10665 A20 2.01309 -0.00050 0.00000 -0.00294 -0.00295 2.01015 A21 2.16664 -0.00012 0.00000 -0.00024 -0.00025 2.16639 A22 2.16322 0.00197 0.00000 0.01989 0.01995 2.18317 A23 0.97365 -0.00149 0.00000 -0.01227 -0.01238 0.96128 A24 2.12296 0.00032 0.00000 0.00216 0.00216 2.12512 A25 2.06724 -0.00026 0.00000 -0.00209 -0.00210 2.06514 A26 2.09297 -0.00006 0.00000 -0.00004 -0.00004 2.09292 A27 2.13435 0.00000 0.00000 -0.00030 -0.00030 2.13405 A28 2.04755 -0.00002 0.00000 0.00005 0.00005 2.04760 A29 2.10129 0.00002 0.00000 0.00025 0.00025 2.10153 A30 1.60637 -0.00109 0.00000 -0.01414 -0.01420 1.59217 A31 1.37939 -0.00055 0.00000 -0.01788 -0.01791 1.36147 A32 1.46979 -0.00077 0.00000 -0.02694 -0.02705 1.44274 A33 2.10057 -0.00023 0.00000 -0.00664 -0.00720 2.09337 A34 2.09701 -0.00049 0.00000 -0.00708 -0.00765 2.08936 A35 1.79621 -0.00053 0.00000 0.00118 0.00115 1.79736 A36 2.04838 0.00001 0.00000 -0.00354 -0.00442 2.04396 A37 1.55448 0.00190 0.00000 0.04337 0.04347 1.59795 A38 1.61121 0.00116 0.00000 0.01560 0.01572 1.62693 A39 1.98779 0.00045 0.00000 0.01268 0.01271 2.00051 A40 1.90267 0.00007 0.00000 -0.00607 -0.00614 1.89653 A41 1.88876 -0.00116 0.00000 -0.00958 -0.00952 1.87925 A42 1.92152 -0.00025 0.00000 -0.00448 -0.00445 1.91707 A43 1.91555 0.00052 0.00000 0.00016 0.00014 1.91568 A44 1.84156 0.00035 0.00000 0.00678 0.00678 1.84835 A45 1.94651 0.00012 0.00000 0.00194 0.00192 1.94843 A46 1.94255 0.00016 0.00000 0.00012 0.00012 1.94267 A47 1.93781 0.00020 0.00000 0.00562 0.00561 1.94343 A48 1.88889 -0.00013 0.00000 0.00290 0.00289 1.89179 A49 1.86361 -0.00019 0.00000 0.00135 0.00133 1.86494 A50 1.88121 -0.00019 0.00000 -0.01240 -0.01240 1.86881 A51 1.40450 -0.00021 0.00000 0.00796 0.00791 1.41241 A52 1.76365 0.00375 0.00000 0.03484 0.03493 1.79858 A53 0.77276 0.00065 0.00000 0.01158 0.01170 0.78446 A54 3.13688 0.00047 0.00000 0.00762 0.00757 3.14444 A55 3.40258 -0.00162 0.00000 -0.01296 -0.01305 3.38953 A56 3.03142 0.00020 0.00000 0.00011 0.00021 3.03163 A57 3.05561 0.00061 0.00000 0.02208 0.02211 3.07772 D1 3.05902 0.00064 0.00000 -0.00736 -0.00734 3.05168 D2 -0.05651 -0.00053 0.00000 0.03941 0.03939 -0.01712 D3 -1.13444 0.00073 0.00000 -0.00890 -0.00889 -1.14333 D4 2.03321 -0.00044 0.00000 0.03786 0.03785 2.07105 D5 0.95621 0.00075 0.00000 -0.00832 -0.00831 0.94790 D6 -2.15933 -0.00041 0.00000 0.03844 0.03843 -2.12090 D7 0.02185 -0.00053 0.00000 0.02046 0.02047 0.04232 D8 -3.12214 -0.00059 0.00000 0.02144 0.02146 -3.10069 D9 3.13594 0.00069 0.00000 -0.02891 -0.02892 3.10702 D10 -0.00804 0.00063 0.00000 -0.02793 -0.02794 -0.03598 D11 3.13942 0.00006 0.00000 -0.00179 -0.00179 3.13763 D12 0.00346 -0.00002 0.00000 -0.00220 -0.00221 0.00125 D13 0.00016 0.00011 0.00000 -0.00275 -0.00275 -0.00259 D14 -3.13580 0.00004 0.00000 -0.00316 -0.00317 -3.13897 D15 3.13784 -0.00001 0.00000 0.00353 0.00353 3.14136 D16 -0.00186 0.00004 0.00000 0.00151 0.00151 -0.00035 D17 -0.00599 -0.00007 0.00000 0.00444 0.00444 -0.00155 D18 3.13750 -0.00001 0.00000 0.00242 0.00243 3.13993 D19 0.00950 -0.00010 0.00000 -0.00117 -0.00117 0.00832 D20 -3.13921 -0.00008 0.00000 0.00093 0.00093 -3.13828 D21 -3.13766 -0.00003 0.00000 -0.00076 -0.00077 -3.13843 D22 -0.00319 -0.00001 0.00000 0.00134 0.00133 -0.00186 D23 3.12295 0.00010 0.00000 0.00902 0.00901 3.13196 D24 -0.01270 0.00004 0.00000 0.00339 0.00341 -0.00929 D25 -0.01181 0.00008 0.00000 0.00700 0.00699 -0.00482 D26 3.13573 0.00002 0.00000 0.00138 0.00139 3.13712 D27 2.91645 0.00042 0.00000 0.01789 0.01795 2.93440 D28 -0.23163 0.00048 0.00000 0.02403 0.02406 -0.20757 D29 0.00690 0.00000 0.00000 -0.00173 -0.00175 0.00515 D30 -3.12886 -0.00009 0.00000 -0.00671 -0.00672 -3.13558 D31 -3.12851 -0.00006 0.00000 -0.00760 -0.00757 -3.13608 D32 0.01892 -0.00015 0.00000 -0.01257 -0.01254 0.00637 D33 2.68197 0.00017 0.00000 0.01413 0.01399 2.69596 D34 -0.53678 0.00029 0.00000 0.01884 0.01889 -0.51790 D35 -3.09893 -0.00003 0.00000 0.00118 0.00128 -3.09765 D36 -0.99507 0.00000 0.00000 -0.00140 -0.00144 -0.99652 D37 1.08807 0.00035 0.00000 0.00646 0.00643 1.09451 D38 0.15284 -0.00022 0.00000 0.00107 0.00107 0.15391 D39 2.25669 -0.00020 0.00000 -0.00151 -0.00165 2.25504 D40 -1.94335 0.00015 0.00000 0.00635 0.00622 -1.93712 D41 -0.21288 -0.00028 0.00000 -0.00383 -0.00396 -0.21684 D42 2.81413 -0.00003 0.00000 0.00504 0.00488 2.81902 D43 -0.22565 -0.00021 0.00000 0.00485 0.00472 -0.22093 D44 0.00224 0.00001 0.00000 -0.00221 -0.00220 0.00004 D45 -3.14130 -0.00005 0.00000 -0.00014 -0.00013 -3.14143 D46 3.13791 0.00010 0.00000 0.00283 0.00284 3.14075 D47 -0.00563 0.00004 0.00000 0.00491 0.00491 -0.00072 D48 1.85477 0.00054 0.00000 0.00330 0.00332 1.85809 D49 -2.27511 0.00058 0.00000 0.00181 0.00179 -2.27332 D50 -0.28047 0.00042 0.00000 0.00161 0.00167 -0.27880 D51 0.48509 0.00181 0.00000 0.03187 0.03176 0.51685 D52 2.63840 0.00185 0.00000 0.03038 0.03023 2.66863 D53 -1.65015 0.00169 0.00000 0.03019 0.03011 -1.62004 D54 -2.95378 -0.00097 0.00000 -0.03592 -0.03580 -2.98959 D55 -0.80047 -0.00093 0.00000 -0.03742 -0.03733 -0.83780 D56 1.19417 -0.00109 0.00000 -0.03761 -0.03745 1.15671 D57 -1.20085 -0.00007 0.00000 -0.01878 -0.01879 -1.21964 D58 0.95246 -0.00003 0.00000 -0.02027 -0.02032 0.93214 D59 2.94710 -0.00019 0.00000 -0.02046 -0.02044 2.92666 D60 -0.40924 0.00012 0.00000 0.00474 0.00484 -0.40440 D61 -2.52079 -0.00007 0.00000 0.00028 0.00033 -2.52047 D62 1.71426 -0.00016 0.00000 0.00217 0.00178 1.71604 D63 1.91127 -0.00005 0.00000 -0.29373 -0.29378 1.61749 D64 -2.26052 -0.00003 0.00000 -0.28861 -0.28866 -2.54918 D65 -0.16483 -0.00003 0.00000 -0.30043 -0.30050 -0.46533 D66 -0.23177 -0.00027 0.00000 -0.29150 -0.29147 -0.52323 D67 1.87963 -0.00025 0.00000 -0.28638 -0.28635 1.59328 D68 -2.30787 -0.00025 0.00000 -0.29820 -0.29818 -2.60605 D69 -2.25148 -0.00085 0.00000 -0.29722 -0.29719 -2.54867 D70 -0.14008 -0.00083 0.00000 -0.29210 -0.29207 -0.43215 D71 1.95561 -0.00083 0.00000 -0.30393 -0.30391 1.65170 D72 -0.67081 0.00003 0.00000 0.01476 0.01482 -0.65599 D73 1.52148 0.00048 0.00000 0.02352 0.02359 1.54506 D74 -2.69592 0.00116 0.00000 0.02525 0.02529 -2.67063 D75 0.27708 0.00032 0.00000 0.00746 0.00759 0.28467 D76 -1.90173 0.00019 0.00000 -0.00207 -0.00198 -1.90371 D77 2.31167 0.00002 0.00000 -0.00066 -0.00061 2.31106 D78 0.56936 0.00017 0.00000 -0.00667 -0.00676 0.56260 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.483492 0.001800 NO RMS Displacement 0.073211 0.001200 NO Predicted change in Energy=-3.937075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183804 0.050187 0.018271 2 6 0 -0.119504 -0.020806 1.550711 3 6 0 1.190882 -0.037172 2.193406 4 6 0 2.413924 0.058828 1.483247 5 6 0 3.631534 0.044198 2.128553 6 6 0 3.740439 -0.079381 3.561494 7 8 0 4.886274 -0.100360 4.130091 8 6 0 2.485854 -0.173888 4.266092 9 6 0 1.278089 -0.152608 3.602910 10 1 0 0.344973 -0.225208 4.156338 11 1 0 2.508095 -0.263090 5.349467 12 1 0 4.562195 0.121760 1.570793 13 1 0 2.400309 0.151779 0.398262 14 8 0 -1.182052 -0.140436 2.171929 15 1 0 -1.230059 -0.039948 -0.283560 16 1 0 0.213914 1.004164 -0.349901 17 1 0 0.400198 -0.748314 -0.455461 18 6 0 5.240216 0.096495 6.377502 19 6 0 6.731682 0.043743 6.179929 20 6 0 7.453932 1.396972 6.365973 21 1 0 7.807635 1.527488 7.392528 22 1 0 8.312806 1.486453 5.690098 23 1 0 6.786294 2.238226 6.150751 24 1 0 7.150532 -0.699096 6.868136 25 1 0 6.921131 -0.343070 5.166795 26 1 0 4.701135 1.000233 6.156190 27 1 0 4.672969 -0.818603 6.407228 28 35 0 5.030245 0.452881 8.648832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535431 0.000000 3 C 2.574609 1.459602 0.000000 4 C 2.982352 2.535577 1.417524 0.000000 5 C 4.360062 3.795842 2.442869 1.378118 0.000000 6 C 5.288753 4.352682 2.893732 2.469384 1.442377 7 O 6.529580 5.631815 4.172608 3.625416 2.366732 8 C 5.022078 3.766247 2.447788 2.793485 2.434998 9 C 3.876584 2.486395 1.416909 2.414084 2.784092 10 H 4.180796 2.654583 2.145698 3.392146 3.871173 11 H 5.980478 4.625314 3.427362 3.880743 3.425030 12 H 4.993992 4.683912 3.432005 2.150975 1.087769 13 H 2.613877 2.776217 2.172777 1.089044 2.126358 14 O 2.381403 1.236620 2.375277 3.666747 4.817321 15 H 1.092646 2.144353 3.463571 4.050923 5.427749 16 H 1.097180 2.184962 2.916721 3.015649 4.329481 17 H 1.096852 2.196380 2.854366 2.909494 4.212688 18 C 8.358347 7.213756 5.824228 5.651821 4.543584 19 C 9.262291 8.268772 6.826374 6.379819 5.101428 20 C 10.022084 9.085911 7.661127 7.143761 5.864848 21 H 10.973841 9.968127 8.559231 8.134413 6.881089 22 H 10.316243 9.513685 8.078990 7.384614 6.056319 23 H 9.538192 8.599630 7.221264 6.756700 5.562764 24 H 10.063527 9.032636 7.603201 7.211584 5.949746 25 H 8.783055 7.921519 6.463000 5.834806 4.494701 26 H 7.901853 6.744741 5.394603 5.287153 4.275501 27 H 8.072287 6.869500 5.521943 5.488056 4.487323 28 Br 10.091336 8.782233 7.526843 7.638457 6.681126 6 7 8 9 10 6 C 0.000000 7 O 1.279328 0.000000 8 C 1.442003 2.405394 0.000000 9 C 2.463786 3.646868 1.378027 0.000000 10 H 3.450260 4.543092 2.144306 1.087317 0.000000 11 H 2.179282 2.677517 1.087269 2.139061 2.470645 12 H 2.163015 2.589280 3.415148 3.871709 4.958870 13 H 3.443170 4.491118 3.882458 3.409076 4.299960 14 O 5.115226 6.376565 4.223763 2.846077 2.505369 15 H 6.284254 7.542777 5.875822 4.626895 4.714631 16 H 5.376752 6.566677 5.277965 4.253859 4.672765 17 H 5.266936 6.447636 5.193552 4.194751 4.641700 18 C 3.195335 2.283612 3.481045 4.843435 5.385208 19 C 3.977298 2.761908 4.662317 6.035002 6.705021 20 C 4.882084 3.719414 5.617731 6.940947 7.619137 21 H 5.813856 4.672016 6.402392 7.734267 8.320828 22 H 5.281035 4.085672 6.223977 7.518651 8.292681 23 H 4.620907 3.627965 5.278638 6.522875 7.178914 24 H 4.790268 3.603088 5.367094 6.741360 7.341257 25 H 3.572579 2.296586 4.528970 5.858833 6.654379 26 H 2.970009 2.313150 3.139826 4.423293 4.947450 27 H 3.084520 2.397233 3.127874 4.453420 4.914282 28 Br 5.275216 4.554758 5.106386 6.317168 6.526413 11 12 13 14 15 11 H 0.000000 12 H 4.318080 0.000000 13 H 4.969725 2.459569 0.000000 14 O 4.871240 5.781564 4.008066 0.000000 15 H 6.764214 6.083994 3.698812 2.458013 0.000000 16 H 6.273118 4.834796 2.463053 3.101364 1.783152 17 H 6.194826 4.710090 2.353605 3.126692 1.785797 18 C 2.941198 4.854359 6.619625 7.680398 9.287240 19 C 4.315380 5.094792 7.224967 8.872721 10.255390 20 C 5.315110 5.743001 7.918534 9.722852 11.031443 21 H 5.955282 6.811868 8.947150 10.528584 11.960731 22 H 6.072199 5.735690 8.046272 10.255565 11.361371 23 H 5.020122 5.513806 7.528695 9.218655 10.528644 24 H 4.903945 5.952742 8.071424 9.581149 11.037008 25 H 4.417539 4.325723 6.589508 8.641288 9.810206 26 H 2.656353 4.670856 6.258388 7.196344 8.816543 27 H 2.472677 4.928251 6.497253 7.258026 8.956488 28 Br 4.214221 7.101221 8.664821 8.994161 10.918878 16 17 18 19 20 16 H 0.000000 17 H 1.765510 0.000000 18 C 8.446629 8.415989 0.000000 19 C 9.275904 9.205621 1.505420 0.000000 20 C 9.883073 10.044370 2.567471 1.545149 0.000000 21 H 10.857425 11.029067 3.109607 2.197627 1.093597 22 H 10.114655 10.265059 3.441702 2.195745 1.096576 23 H 9.326176 9.661453 2.651185 2.195356 1.095339 24 H 10.154695 9.960146 2.126733 1.095844 2.176630 25 H 8.788387 8.619545 2.117664 1.100889 2.179370 26 H 7.903442 8.078949 1.075328 2.244673 2.789139 27 H 8.298461 8.084430 1.077059 2.243570 3.555872 28 Br 10.221455 10.284374 2.308687 3.026179 3.460781 21 22 23 24 25 21 H 0.000000 22 H 1.776274 0.000000 23 H 1.757924 1.762839 0.000000 24 H 2.380009 2.741400 3.045516 0.000000 25 H 3.039533 2.357490 2.765762 1.753266 0.000000 26 H 3.384799 3.673937 2.424983 3.064984 2.777003 27 H 4.037460 4.367604 3.725067 2.522902 2.611328 28 Br 3.232178 4.538456 3.537170 2.998924 4.041481 26 27 28 26 H 0.000000 27 H 1.836294 0.000000 28 Br 2.573163 2.601750 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.087109 0.169225 0.265044 2 6 0 -4.866455 -0.756312 0.160493 3 6 0 -3.544648 -0.153519 0.019413 4 6 0 -3.316301 1.245489 0.022766 5 6 0 -2.050833 1.775142 -0.108638 6 6 0 -0.882626 0.944189 -0.267577 7 8 0 0.277846 1.466733 -0.397704 8 6 0 -1.135053 -0.475548 -0.266622 9 6 0 -2.407679 -0.985910 -0.129112 10 1 0 -2.572871 -2.060603 -0.131245 11 1 0 -0.289417 -1.149925 -0.377396 12 1 0 -1.890198 2.850959 -0.101271 13 1 0 -4.157485 1.927747 0.136562 14 8 0 -5.064045 -1.976419 0.121414 15 1 0 -6.986180 -0.451672 0.270984 16 1 0 -6.055439 0.761890 1.187838 17 1 0 -6.140320 0.876144 -0.571926 18 6 0 2.252385 0.326258 -0.273608 19 6 0 3.036055 1.599315 -0.451021 20 6 0 3.728338 2.113072 0.831275 21 1 0 4.754087 1.742530 0.911852 22 1 0 3.753210 3.209018 0.858880 23 1 0 3.199018 1.780627 1.730758 24 1 0 3.781091 1.445449 -1.239767 25 1 0 2.345389 2.366324 -0.833948 26 1 0 1.803689 0.100295 0.677151 27 1 0 1.854820 -0.180565 -1.136817 28 35 0 3.900964 -1.255690 0.057548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0885082 0.1505864 0.1342841 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.7332406916 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.59D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 0.000052 -0.000705 Ang= 0.45 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80948825 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267061 0.003403563 -0.000014706 2 6 0.001397383 -0.010730282 -0.000497508 3 6 -0.000752349 0.002487508 -0.000286771 4 6 0.000500920 0.000755120 0.000084955 5 6 -0.000745790 -0.000523564 -0.000705775 6 6 0.003761300 0.000321957 -0.000123486 7 8 -0.002862976 -0.001056156 -0.006666388 8 6 -0.001016578 -0.000018144 -0.000105533 9 6 0.000369044 0.000527143 0.000502530 10 1 -0.000044631 -0.000034718 -0.000048869 11 1 0.000216644 -0.000116860 0.000196126 12 1 0.000067642 -0.000154280 -0.000010460 13 1 -0.000056179 0.000139933 0.000044957 14 8 -0.000819171 0.003658777 0.000518141 15 1 -0.000040668 0.000166455 0.000015064 16 1 0.000159671 0.000126208 -0.000930113 17 1 -0.000123350 -0.000007615 0.000851064 18 6 0.001567224 0.003888604 0.022020306 19 6 0.004646257 -0.000538653 -0.003742927 20 6 -0.001519327 -0.001006753 0.000151403 21 1 -0.001142348 -0.000252361 0.000845904 22 1 0.000636618 -0.001352924 0.000741630 23 1 -0.000720380 -0.000468588 -0.001555447 24 1 -0.000225097 0.000136857 0.000486646 25 1 -0.005203101 0.002964019 0.001409692 26 1 -0.000516315 -0.000998313 -0.004198093 27 1 0.000543542 0.000019044 -0.003543573 28 35 0.002189076 -0.001335977 -0.005438768 ------------------------------------------------------------------- Cartesian Forces: Max 0.022020306 RMS 0.003236064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007010509 RMS 0.001075234 Search for a saddle point. Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00663 -0.00097 0.00347 0.00980 0.01243 Eigenvalues --- 0.01628 0.01649 0.01769 0.01931 0.01946 Eigenvalues --- 0.02039 0.02077 0.02095 0.02168 0.02174 Eigenvalues --- 0.02534 0.02924 0.03566 0.04291 0.04895 Eigenvalues --- 0.05411 0.05719 0.05722 0.05851 0.06313 Eigenvalues --- 0.06953 0.07250 0.07396 0.08038 0.08288 Eigenvalues --- 0.09509 0.11054 0.12390 0.14480 0.15980 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16072 0.16101 0.20276 Eigenvalues --- 0.22000 0.22918 0.23991 0.24881 0.24941 Eigenvalues --- 0.25000 0.25001 0.25036 0.28564 0.29095 Eigenvalues --- 0.31938 0.34019 0.34026 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36664 0.36668 0.38214 Eigenvalues --- 0.39028 0.42204 0.42453 0.46698 0.49173 Eigenvalues --- 0.70016 0.77893 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 -0.37238 0.33702 -0.27343 -0.27292 -0.27192 R30 D28 D27 A31 A51 1 -0.19757 0.17958 0.17833 0.17468 0.14479 RFO step: Lambda0=5.182239818D-03 Lambda=-2.92667158D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.09000442 RMS(Int)= 0.00461954 Iteration 2 RMS(Cart)= 0.00421849 RMS(Int)= 0.00057527 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00057520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90154 0.00027 0.00000 -0.00064 -0.00064 2.90090 R2 2.06480 0.00002 0.00000 -0.00012 -0.00012 2.06468 R3 2.07337 0.00048 0.00000 -0.00043 -0.00043 2.07294 R4 2.07275 -0.00043 0.00000 0.00029 0.00029 2.07304 R5 2.75825 -0.00029 0.00000 0.00291 0.00291 2.76116 R6 2.33687 0.00061 0.00000 -0.00111 -0.00111 2.33577 R7 2.67873 0.00030 0.00000 -0.00107 -0.00107 2.67766 R8 2.67757 0.00030 0.00000 -0.00156 -0.00157 2.67600 R9 2.60427 -0.00016 0.00000 0.00071 0.00071 2.60498 R10 2.05799 -0.00003 0.00000 -0.00043 -0.00043 2.05756 R11 2.72570 0.00063 0.00000 -0.00402 -0.00402 2.72168 R12 2.05559 0.00005 0.00000 -0.00030 -0.00030 2.05529 R13 2.41758 -0.00212 0.00000 0.00590 0.00589 2.42347 R14 2.72499 0.00062 0.00000 -0.00455 -0.00454 2.72045 R15 4.31540 0.00701 0.00000 -0.13143 -0.13120 4.18420 R16 4.33992 -0.00099 0.00000 -0.08615 -0.08596 4.25396 R17 2.60409 -0.00024 0.00000 0.00126 0.00126 2.60535 R18 2.05464 0.00021 0.00000 -0.00027 -0.00027 2.05437 R19 2.05473 0.00001 0.00000 -0.00030 -0.00030 2.05443 R20 2.84483 -0.00045 0.00000 -0.00260 -0.00305 2.84178 R21 2.03207 0.00028 0.00000 0.00152 0.00152 2.03360 R22 2.03535 -0.00040 0.00000 -0.00066 -0.00066 2.03468 R23 4.36279 -0.00425 0.00000 0.12316 0.12375 4.48654 R24 2.91991 -0.00395 0.00000 -0.01307 -0.01307 2.90684 R25 2.07084 0.00012 0.00000 -0.00444 -0.00337 2.06747 R26 2.08038 -0.00259 0.00000 -0.00259 -0.00304 2.07734 R27 2.06660 0.00040 0.00000 0.00033 0.00033 2.06693 R28 2.07223 -0.00008 0.00000 0.00043 0.00043 2.07266 R29 2.06989 0.00039 0.00000 0.00197 0.00197 2.07186 R30 5.66714 -0.00191 0.00000 -0.15006 -0.15085 5.51629 A1 1.88808 -0.00002 0.00000 0.00057 0.00056 1.88864 A2 1.93899 0.00146 0.00000 0.00282 0.00282 1.94181 A3 1.95530 -0.00137 0.00000 -0.00383 -0.00383 1.95148 A4 1.90300 -0.00037 0.00000 0.00184 0.00184 1.90484 A5 1.90760 0.00037 0.00000 -0.00130 -0.00131 1.90629 A6 1.87030 -0.00006 0.00000 -0.00003 -0.00003 1.87027 A7 2.06869 0.00017 0.00000 0.00056 0.00056 2.06925 A8 2.05993 -0.00011 0.00000 0.00157 0.00156 2.06150 A9 2.15210 0.00014 0.00000 -0.00196 -0.00196 2.15014 A10 2.15705 0.00010 0.00000 -0.00047 -0.00047 2.15658 A11 2.08770 0.00001 0.00000 -0.00054 -0.00053 2.08717 A12 2.03844 -0.00011 0.00000 0.00101 0.00100 2.03944 A13 2.12587 0.00011 0.00000 -0.00056 -0.00056 2.12531 A14 2.08761 -0.00010 0.00000 0.00079 0.00079 2.08840 A15 2.06969 0.00000 0.00000 -0.00023 -0.00023 2.06947 A16 2.13271 0.00010 0.00000 -0.00220 -0.00220 2.13052 A17 2.11188 -0.00002 0.00000 0.00060 0.00060 2.11248 A18 2.03858 -0.00009 0.00000 0.00162 0.00161 2.04019 A19 2.10665 0.00084 0.00000 -0.00548 -0.00547 2.10118 A20 2.01015 -0.00034 0.00000 0.00459 0.00455 2.01470 A21 2.16639 -0.00050 0.00000 0.00089 0.00091 2.16730 A22 2.18317 0.00201 0.00000 0.00220 0.00203 2.18520 A23 0.96128 -0.00138 0.00000 0.02035 0.02075 0.98203 A24 2.12512 0.00017 0.00000 -0.00243 -0.00242 2.12270 A25 2.06514 -0.00030 0.00000 0.00179 0.00178 2.06692 A26 2.09292 0.00013 0.00000 0.00065 0.00064 2.09356 A27 2.13405 0.00008 0.00000 -0.00034 -0.00035 2.13370 A28 2.04760 -0.00010 0.00000 0.00074 0.00074 2.04835 A29 2.10153 0.00003 0.00000 -0.00040 -0.00039 2.10114 A30 1.59217 -0.00130 0.00000 -0.00126 -0.00199 1.59018 A31 1.36147 -0.00065 0.00000 0.08266 0.08254 1.44401 A32 1.44274 -0.00099 0.00000 0.02860 0.02885 1.47158 A33 2.09337 -0.00020 0.00000 0.02346 0.02179 2.11515 A34 2.08936 -0.00074 0.00000 0.00162 -0.00039 2.08897 A35 1.79736 0.00031 0.00000 -0.03863 -0.03866 1.75870 A36 2.04396 -0.00012 0.00000 0.01409 0.01094 2.05490 A37 1.59795 0.00139 0.00000 -0.02668 -0.02660 1.57135 A38 1.62693 0.00133 0.00000 -0.04368 -0.04338 1.58355 A39 2.00051 -0.00107 0.00000 -0.00104 -0.00206 1.99844 A40 1.89653 0.00036 0.00000 -0.01128 -0.01078 1.88575 A41 1.87925 -0.00019 0.00000 -0.01286 -0.01251 1.86674 A42 1.91707 0.00022 0.00000 0.00037 0.00074 1.91781 A43 1.91568 0.00058 0.00000 0.00776 0.00794 1.92362 A44 1.84835 0.00019 0.00000 0.01839 0.01785 1.86619 A45 1.94843 -0.00078 0.00000 -0.00441 -0.00442 1.94402 A46 1.94267 -0.00072 0.00000 -0.00134 -0.00134 1.94132 A47 1.94343 -0.00125 0.00000 -0.00287 -0.00287 1.94055 A48 1.89179 0.00077 0.00000 0.00477 0.00477 1.89655 A49 1.86494 0.00110 0.00000 0.00512 0.00511 1.87006 A50 1.86881 0.00106 0.00000 -0.00069 -0.00070 1.86811 A51 1.41241 -0.00079 0.00000 0.08158 0.08221 1.49462 A52 1.79858 0.00297 0.00000 -0.02000 -0.02076 1.77782 A53 0.78446 0.00041 0.00000 0.01480 0.01321 0.79767 A54 3.14444 0.00063 0.00000 0.02255 0.02279 3.16723 A55 3.38953 -0.00099 0.00000 -0.03989 -0.04065 3.34888 A56 3.03163 0.00018 0.00000 0.01245 0.01186 3.04349 A57 3.07772 0.00030 0.00000 0.04413 0.04337 3.12109 D1 3.05168 0.00135 0.00000 0.04379 0.04379 3.09547 D2 -0.01712 -0.00162 0.00000 0.04148 0.04148 0.02436 D3 -1.14333 0.00175 0.00000 0.04810 0.04810 -1.09523 D4 2.07105 -0.00122 0.00000 0.04579 0.04579 2.11685 D5 0.94790 0.00176 0.00000 0.04741 0.04741 0.99531 D6 -2.12090 -0.00122 0.00000 0.04510 0.04510 -2.07580 D7 0.04232 -0.00134 0.00000 -0.00650 -0.00652 0.03580 D8 -3.10069 -0.00147 0.00000 -0.00351 -0.00350 -3.10418 D9 3.10702 0.00179 0.00000 -0.00390 -0.00392 3.10310 D10 -0.03598 0.00165 0.00000 -0.00091 -0.00090 -0.03689 D11 3.13763 0.00014 0.00000 0.00080 0.00081 3.13843 D12 0.00125 0.00001 0.00000 -0.00143 -0.00144 -0.00020 D13 -0.00259 0.00027 0.00000 -0.00211 -0.00214 -0.00473 D14 -3.13897 0.00014 0.00000 -0.00434 -0.00439 3.13983 D15 3.14136 -0.00009 0.00000 0.00193 0.00192 -3.13990 D16 -0.00035 0.00007 0.00000 0.00145 0.00147 0.00113 D17 -0.00155 -0.00021 0.00000 0.00472 0.00474 0.00319 D18 3.13993 -0.00006 0.00000 0.00425 0.00429 -3.13897 D19 0.00832 -0.00021 0.00000 -0.00543 -0.00549 0.00283 D20 -3.13828 -0.00018 0.00000 -0.00064 -0.00067 -3.13896 D21 -3.13843 -0.00008 0.00000 -0.00322 -0.00326 3.14149 D22 -0.00186 -0.00005 0.00000 0.00158 0.00156 -0.00030 D23 3.13196 0.00002 0.00000 0.00766 0.00748 3.13943 D24 -0.00929 0.00008 0.00000 0.00985 0.01001 0.00072 D25 -0.00482 -0.00002 0.00000 0.00305 0.00285 -0.00197 D26 3.13712 0.00005 0.00000 0.00525 0.00539 -3.14068 D27 2.93440 0.00017 0.00000 0.11282 0.11299 3.04740 D28 -0.20757 0.00010 0.00000 0.11042 0.11022 -0.09734 D29 0.00515 -0.00003 0.00000 -0.00724 -0.00741 -0.00225 D30 -3.13558 -0.00007 0.00000 -0.01248 -0.01263 3.13498 D31 -3.13608 0.00004 0.00000 -0.00496 -0.00476 -3.14084 D32 0.00637 -0.00001 0.00000 -0.01020 -0.00998 -0.00361 D33 2.69596 0.00025 0.00000 0.08718 0.08624 2.78220 D34 -0.51790 0.00022 0.00000 0.08715 0.08810 -0.42980 D35 -3.09765 -0.00014 0.00000 0.03380 0.03308 -3.06456 D36 -0.99652 0.00002 0.00000 0.04994 0.04923 -0.94728 D37 1.09451 0.00039 0.00000 0.03340 0.03444 1.12895 D38 0.15391 -0.00032 0.00000 0.02135 0.02122 0.17513 D39 2.25504 -0.00016 0.00000 0.03749 0.03737 2.29241 D40 -1.93712 0.00021 0.00000 0.02095 0.02258 -1.91454 D41 -0.21684 0.00005 0.00000 -0.02938 -0.02914 -0.24598 D42 2.81902 -0.00010 0.00000 0.04513 0.04550 2.86452 D43 -0.22093 -0.00027 0.00000 0.03433 0.03581 -0.18512 D44 0.00004 0.00010 0.00000 0.00018 0.00024 0.00028 D45 -3.14143 -0.00006 0.00000 0.00066 0.00070 -3.14073 D46 3.14075 0.00014 0.00000 0.00550 0.00554 -3.13689 D47 -0.00072 -0.00002 0.00000 0.00598 0.00600 0.00529 D48 1.85809 0.00048 0.00000 -0.03725 -0.03704 1.82105 D49 -2.27332 0.00029 0.00000 -0.04619 -0.04571 -2.31902 D50 -0.27880 0.00059 0.00000 -0.03696 -0.03661 -0.31541 D51 0.51685 0.00197 0.00000 -0.12972 -0.13007 0.38678 D52 2.66863 0.00178 0.00000 -0.13865 -0.13874 2.52989 D53 -1.62004 0.00208 0.00000 -0.12943 -0.12964 -1.74968 D54 -2.98959 -0.00136 0.00000 -0.00509 -0.00492 -2.99451 D55 -0.83780 -0.00155 0.00000 -0.01403 -0.01359 -0.85140 D56 1.15671 -0.00125 0.00000 -0.00481 -0.00449 1.15222 D57 -1.21964 0.00017 0.00000 -0.08139 -0.08041 -1.30005 D58 0.93214 -0.00002 0.00000 -0.09032 -0.08908 0.84307 D59 2.92666 0.00029 0.00000 -0.08110 -0.07998 2.84668 D60 -0.40440 0.00006 0.00000 0.02300 0.02348 -0.38092 D61 -2.52047 -0.00018 0.00000 0.01285 0.01339 -2.50708 D62 1.71604 -0.00024 0.00000 0.00338 0.00511 1.72116 D63 1.61749 -0.00065 0.00000 -0.07769 -0.07755 1.53993 D64 -2.54918 -0.00071 0.00000 -0.07559 -0.07546 -2.62464 D65 -0.46533 -0.00068 0.00000 -0.07928 -0.07914 -0.54447 D66 -0.52323 -0.00052 0.00000 -0.06238 -0.06251 -0.58574 D67 1.59328 -0.00058 0.00000 -0.06029 -0.06042 1.53287 D68 -2.60605 -0.00054 0.00000 -0.06397 -0.06410 -2.67015 D69 -2.54867 -0.00120 0.00000 -0.08932 -0.08932 -2.63799 D70 -0.43215 -0.00126 0.00000 -0.08722 -0.08723 -0.51938 D71 1.65170 -0.00123 0.00000 -0.09091 -0.09091 1.56079 D72 -0.65599 0.00046 0.00000 0.01268 0.01455 -0.64143 D73 1.54506 -0.00050 0.00000 0.00380 0.00507 1.55013 D74 -2.67063 0.00041 0.00000 0.02357 0.02522 -2.64541 D75 0.28467 0.00015 0.00000 0.03333 0.03233 0.31700 D76 -1.90371 0.00123 0.00000 0.03819 0.03814 -1.86556 D77 2.31106 0.00056 0.00000 0.02336 0.02266 2.33372 D78 0.56260 -0.00020 0.00000 -0.03571 -0.03499 0.52761 Item Value Threshold Converged? Maximum Force 0.007011 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.573498 0.001800 NO RMS Displacement 0.090254 0.001200 NO Predicted change in Energy= 1.015430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162704 0.028049 0.026619 2 6 0 -0.101189 0.021506 1.560464 3 6 0 1.208921 -0.004131 2.206909 4 6 0 2.434102 0.018837 1.495454 5 6 0 3.650423 -0.002976 2.143788 6 6 0 3.750820 -0.053765 3.579639 7 8 0 4.899608 -0.075246 4.149286 8 6 0 2.497007 -0.080955 4.286507 9 6 0 1.290560 -0.056666 3.619658 10 1 0 0.355442 -0.077144 4.173776 11 1 0 2.516085 -0.125791 5.372540 12 1 0 4.583744 0.017505 1.585767 13 1 0 2.424609 0.057485 0.407367 14 8 0 -1.165648 -0.038537 2.185845 15 1 0 -1.212995 -0.000035 -0.273111 16 1 0 0.305161 0.930204 -0.386331 17 1 0 0.359507 -0.834283 -0.405926 18 6 0 5.242549 0.017496 6.334785 19 6 0 6.731613 0.059143 6.128889 20 6 0 7.365499 1.445569 6.334235 21 1 0 7.643741 1.605972 7.379792 22 1 0 8.258819 1.570210 5.710193 23 1 0 6.667472 2.245050 6.059209 24 1 0 7.188466 -0.663648 6.811403 25 1 0 6.924189 -0.299094 5.107618 26 1 0 4.643546 0.907772 6.253144 27 1 0 4.732193 -0.930496 6.347051 28 35 0 5.118298 0.149399 8.702033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535091 0.000000 3 C 2.576054 1.461143 0.000000 4 C 2.983448 2.536126 1.416957 0.000000 5 C 4.361571 3.796769 2.442318 1.378495 0.000000 6 C 5.286428 4.349795 2.889309 2.466342 1.440253 7 O 6.529476 5.631992 4.171217 3.623588 2.363833 8 C 5.023204 3.767284 2.447405 2.793544 2.434685 9 C 3.876736 2.486636 1.416081 2.413635 2.783887 10 H 4.180723 2.654739 2.145302 3.391673 3.870820 11 H 5.981508 4.626418 3.427053 3.880648 3.424418 12 H 4.995980 4.685003 3.431576 2.151538 1.087610 13 H 2.615344 2.776794 2.172567 1.088815 2.126367 14 O 2.381719 1.236034 2.374912 3.665806 4.816386 15 H 1.092584 2.144429 3.466439 4.053332 5.430861 16 H 1.096955 2.186518 2.900803 2.983973 4.296872 17 H 1.097003 2.193469 2.870116 2.940579 4.245261 18 C 8.307216 7.165871 5.771480 5.595221 4.483274 19 C 9.207077 8.219435 6.773924 6.319726 5.037719 20 C 9.923166 8.975983 7.552477 7.054646 5.784455 21 H 10.839722 9.816264 8.411780 8.017777 6.778719 22 H 10.276348 9.460892 8.028238 7.355141 6.035849 23 H 9.378622 8.426009 7.049455 6.610999 5.430169 24 H 10.027533 9.010043 7.575703 7.164431 5.894138 25 H 8.726260 7.876612 6.416027 5.771454 4.426004 26 H 7.914768 6.731956 5.385186 5.320475 4.324646 27 H 8.051501 6.868719 5.514741 5.451645 4.438235 28 Br 10.157091 8.846548 7.582442 7.691341 6.722235 6 7 8 9 10 6 C 0.000000 7 O 1.282447 0.000000 8 C 1.439600 2.406523 0.000000 9 C 2.460588 3.647749 1.378692 0.000000 10 H 3.447048 4.544232 2.144533 1.087157 0.000000 11 H 2.178130 2.679568 1.087126 2.139926 2.471393 12 H 2.162029 2.584571 3.414405 3.871340 4.958355 13 H 3.440135 4.488340 3.882285 3.408506 4.299467 14 O 5.110241 6.375247 4.222514 2.844136 2.503413 15 H 6.283792 7.545010 5.878842 4.628677 4.716009 16 H 5.345062 6.533888 5.259472 4.241801 4.670316 17 H 5.291025 6.476002 5.211078 4.204388 4.641868 18 C 3.133873 2.214185 3.426827 4.795376 5.344412 19 C 3.923843 2.700579 4.620161 5.992888 6.670577 20 C 4.785572 3.628705 5.497789 6.821328 7.491805 21 H 5.687769 4.559926 6.237227 7.567422 8.138226 22 H 5.243911 4.053179 6.160496 7.454777 8.218134 23 H 4.465386 3.486678 5.093678 6.337231 6.984925 24 H 4.757484 3.559769 5.359517 6.733569 7.347876 25 H 3.530605 2.251096 4.507965 5.831858 6.638506 26 H 2.978110 2.336260 3.074553 4.371259 4.866382 27 H 3.064362 2.364243 3.156520 4.477397 4.960573 28 Br 5.305675 4.563528 5.140146 6.365891 6.575807 11 12 13 14 15 11 H 0.000000 12 H 4.316873 0.000000 13 H 4.969397 2.460099 0.000000 14 O 4.870093 5.780895 4.007761 0.000000 15 H 6.767217 6.087521 3.701151 2.459713 0.000000 16 H 6.258427 4.798798 2.425625 3.117343 1.784086 17 H 6.208338 4.747268 2.391932 3.110721 1.785042 18 C 2.894832 4.794497 6.563283 7.634255 9.237892 19 C 4.286833 5.025439 7.161432 8.827450 10.203230 20 C 5.187567 5.685550 7.840086 9.601676 10.924164 21 H 5.772427 6.742220 8.846008 10.357936 11.814735 22 H 5.997451 5.738289 8.027846 10.189685 11.312863 23 H 4.829743 5.414385 7.398017 9.031916 10.355697 24 H 4.918410 5.878420 8.014115 9.569628 11.009781 25 H 4.419456 4.240442 6.516573 8.605237 9.759889 26 H 2.523848 4.751901 6.310292 7.154381 8.815622 27 H 2.551147 4.857012 6.448325 7.272947 8.946371 28 Br 4.234710 7.137534 8.721577 9.054502 10.984572 16 17 18 19 20 16 H 0.000000 17 H 1.765432 0.000000 18 C 8.389532 8.367007 0.000000 19 C 9.192721 9.170918 1.503808 0.000000 20 C 9.761146 9.985560 2.558576 1.538231 0.000000 21 H 10.706263 10.937655 3.062845 2.188473 1.093772 22 H 10.041807 10.275584 3.449481 2.188833 1.096806 23 H 9.151656 9.543096 2.658636 2.187957 1.096380 24 H 10.086011 9.937486 2.116061 1.094060 2.169753 25 H 8.689429 8.589565 2.105726 1.099279 2.177887 26 H 7.931249 8.107463 1.076133 2.257351 2.775757 27 H 8.270383 8.045640 1.076709 2.241575 3.546851 28 Br 10.313792 10.323209 2.374173 3.038420 3.512327 21 22 23 24 25 21 H 0.000000 22 H 1.779651 0.000000 23 H 1.762231 1.763407 0.000000 24 H 2.383593 2.710801 3.049221 0.000000 25 H 3.051198 2.374581 2.728387 1.762279 0.000000 26 H 3.279937 3.715349 2.433557 3.042636 2.823134 27 H 3.997166 4.369921 3.729913 2.513983 2.596095 28 Br 3.201217 4.564283 3.711632 2.919096 4.047494 26 27 28 26 H 0.000000 27 H 1.842798 0.000000 28 Br 2.607216 2.619387 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.099367 0.156069 0.132476 2 6 0 -4.870916 -0.763730 0.169656 3 6 0 -3.545566 -0.165179 0.027803 4 6 0 -3.325186 1.228576 -0.101212 5 6 0 -2.057266 1.754131 -0.229359 6 6 0 -0.882172 0.921495 -0.243441 7 8 0 0.282194 1.444679 -0.366742 8 6 0 -1.124312 -0.491840 -0.115767 9 6 0 -2.400277 -0.997875 0.013199 10 1 0 -2.559991 -2.068952 0.109103 11 1 0 -0.271570 -1.166043 -0.126833 12 1 0 -1.901713 2.826284 -0.325199 13 1 0 -4.173741 1.910822 -0.097370 14 8 0 -5.058399 -1.983310 0.242139 15 1 0 -6.994341 -0.466426 0.204997 16 1 0 -6.088203 0.868451 0.966561 17 1 0 -6.141478 0.742642 -0.793577 18 6 0 2.197472 0.341032 -0.239115 19 6 0 2.976987 1.621268 -0.360734 20 6 0 3.592208 2.121257 0.957473 21 1 0 4.585132 1.692992 1.121879 22 1 0 3.675624 3.214843 0.967202 23 1 0 2.972099 1.838778 1.816379 24 1 0 3.764527 1.469159 -1.104783 25 1 0 2.291237 2.376476 -0.770395 26 1 0 1.793462 0.022190 0.705966 27 1 0 1.846817 -0.156260 -1.127395 28 35 0 3.961204 -1.232776 -0.017589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0978124 0.1498182 0.1338814 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.0219364739 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.57D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000996 0.000641 -0.003345 Ang= 0.41 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80825067 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065937 0.003291017 -0.000006051 2 6 0.000720434 -0.010130477 0.000046444 3 6 -0.000504135 0.002272179 -0.000413240 4 6 0.000286808 0.000650540 0.000052284 5 6 -0.000566516 -0.000181593 -0.000482709 6 6 0.002863346 -0.000058456 0.000314537 7 8 -0.002056870 -0.000107653 -0.005062076 8 6 -0.000877809 -0.000143911 -0.000005495 9 6 0.000307767 0.000544874 0.000396847 10 1 -0.000053914 -0.000063122 -0.000044060 11 1 0.000133924 0.000089839 0.000082278 12 1 0.000028381 -0.000112353 0.000020100 13 1 -0.000054417 0.000146978 -0.000018652 14 8 -0.000434623 0.003551119 0.000182476 15 1 -0.000020008 0.000098215 0.000013500 16 1 0.000100197 0.000051437 -0.000808199 17 1 -0.000041949 0.000012850 0.000792139 18 6 0.001087537 0.000175841 0.018003067 19 6 0.002059183 -0.000476943 -0.003705181 20 6 -0.000860855 0.000730050 -0.000057899 21 1 -0.001120082 -0.000164147 0.000623496 22 1 0.000806891 -0.001053336 0.001086410 23 1 -0.000176181 -0.000690815 -0.001489568 24 1 0.000950212 -0.000716210 -0.000418973 25 1 -0.002863705 0.002149676 0.001131658 26 1 -0.000083516 -0.000634301 -0.003197509 27 1 -0.000251146 0.000594616 -0.002765227 28 35 0.000686984 0.000174083 -0.004270399 ------------------------------------------------------------------- Cartesian Forces: Max 0.018003067 RMS 0.002626915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004593238 RMS 0.000798307 Search for a saddle point. Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00493 -0.00038 0.00347 0.00984 0.01243 Eigenvalues --- 0.01629 0.01649 0.01770 0.01931 0.01946 Eigenvalues --- 0.02040 0.02079 0.02100 0.02168 0.02174 Eigenvalues --- 0.02534 0.02932 0.03577 0.04295 0.04913 Eigenvalues --- 0.05431 0.05720 0.05723 0.05851 0.06353 Eigenvalues --- 0.06953 0.07251 0.07413 0.08071 0.08367 Eigenvalues --- 0.09529 0.11068 0.12385 0.14539 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16088 0.16103 0.20384 Eigenvalues --- 0.22000 0.22919 0.23992 0.24915 0.24945 Eigenvalues --- 0.25000 0.25001 0.25102 0.28567 0.29095 Eigenvalues --- 0.32209 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36666 0.36669 0.38215 Eigenvalues --- 0.39029 0.42204 0.42453 0.46699 0.49173 Eigenvalues --- 0.70021 0.77737 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D51 D53 D52 1 -0.34033 0.30256 -0.24094 -0.24050 -0.23885 D68 D66 D67 D65 D63 1 0.21369 0.20794 0.20648 0.20155 0.19579 RFO step: Lambda0=4.579416209D-03 Lambda=-1.14988760D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.09639257 RMS(Int)= 0.00450912 Iteration 2 RMS(Cart)= 0.00433227 RMS(Int)= 0.00061888 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00061882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90090 0.00003 0.00000 -0.00156 -0.00156 2.89934 R2 2.06468 0.00001 0.00000 -0.00014 -0.00014 2.06454 R3 2.07294 0.00039 0.00000 -0.00041 -0.00041 2.07253 R4 2.07304 -0.00034 0.00000 0.00031 0.00031 2.07334 R5 2.76116 -0.00039 0.00000 0.00250 0.00250 2.76366 R6 2.33577 0.00029 0.00000 -0.00150 -0.00150 2.33426 R7 2.67766 0.00015 0.00000 -0.00150 -0.00150 2.67616 R8 2.67600 0.00019 0.00000 -0.00180 -0.00181 2.67420 R9 2.60498 -0.00007 0.00000 0.00094 0.00094 2.60591 R10 2.05756 0.00002 0.00000 -0.00028 -0.00028 2.05728 R11 2.72168 0.00046 0.00000 -0.00445 -0.00444 2.71724 R12 2.05529 0.00001 0.00000 -0.00045 -0.00045 2.05484 R13 2.42347 -0.00169 0.00000 0.00619 0.00618 2.42965 R14 2.72045 0.00060 0.00000 -0.00430 -0.00430 2.71615 R15 4.18420 0.00459 0.00000 -0.15643 -0.15618 4.02802 R16 4.25396 -0.00032 0.00000 -0.07811 -0.07778 4.17617 R17 2.60535 -0.00023 0.00000 0.00120 0.00120 2.60655 R18 2.05437 0.00008 0.00000 -0.00064 -0.00064 2.05373 R19 2.05443 0.00002 0.00000 -0.00027 -0.00027 2.05416 R20 2.84178 0.00009 0.00000 -0.00091 -0.00170 2.84009 R21 2.03360 -0.00023 0.00000 -0.00052 -0.00052 2.03308 R22 2.03468 -0.00044 0.00000 -0.00143 -0.00143 2.03326 R23 4.48654 -0.00383 0.00000 0.13572 0.13615 4.62269 R24 2.90684 -0.00159 0.00000 -0.00476 -0.00476 2.90208 R25 2.06747 0.00039 0.00000 -0.00151 -0.00068 2.06680 R26 2.07734 -0.00172 0.00000 -0.00265 -0.00313 2.07421 R27 2.06693 0.00029 0.00000 0.00049 0.00049 2.06742 R28 2.07266 -0.00008 0.00000 0.00008 0.00008 2.07274 R29 2.07186 -0.00002 0.00000 0.00033 0.00033 2.07219 R30 5.51629 -0.00045 0.00000 -0.11625 -0.11678 5.39951 A1 1.88864 -0.00001 0.00000 0.00074 0.00074 1.88938 A2 1.94181 0.00131 0.00000 0.00407 0.00407 1.94587 A3 1.95148 -0.00131 0.00000 -0.00587 -0.00587 1.94560 A4 1.90484 -0.00032 0.00000 0.00218 0.00217 1.90701 A5 1.90629 0.00035 0.00000 -0.00115 -0.00115 1.90514 A6 1.87027 -0.00002 0.00000 0.00010 0.00011 1.87038 A7 2.06925 -0.00006 0.00000 0.00013 -0.00003 2.06922 A8 2.06150 -0.00001 0.00000 0.00267 0.00251 2.06401 A9 2.15014 0.00025 0.00000 -0.00070 -0.00086 2.14927 A10 2.15658 0.00001 0.00000 -0.00082 -0.00081 2.15577 A11 2.08717 0.00002 0.00000 -0.00056 -0.00056 2.08661 A12 2.03944 -0.00002 0.00000 0.00138 0.00137 2.04081 A13 2.12531 0.00007 0.00000 -0.00072 -0.00073 2.12458 A14 2.08840 -0.00009 0.00000 0.00081 0.00081 2.08921 A15 2.06947 0.00002 0.00000 -0.00008 -0.00008 2.06939 A16 2.13052 0.00008 0.00000 -0.00231 -0.00230 2.12822 A17 2.11248 -0.00001 0.00000 0.00069 0.00068 2.11316 A18 2.04019 -0.00008 0.00000 0.00162 0.00162 2.04181 A19 2.10118 0.00070 0.00000 -0.00565 -0.00565 2.09553 A20 2.01470 -0.00030 0.00000 0.00477 0.00475 2.01945 A21 2.16730 -0.00040 0.00000 0.00089 0.00091 2.16821 A22 2.18520 0.00069 0.00000 -0.00705 -0.00724 2.17796 A23 0.98203 -0.00071 0.00000 0.02591 0.02630 1.00833 A24 2.12270 0.00014 0.00000 -0.00261 -0.00260 2.12010 A25 2.06692 -0.00021 0.00000 0.00232 0.00231 2.06923 A26 2.09356 0.00006 0.00000 0.00029 0.00028 2.09384 A27 2.13370 0.00004 0.00000 -0.00050 -0.00050 2.13320 A28 2.04835 -0.00008 0.00000 0.00070 0.00070 2.04905 A29 2.10114 0.00005 0.00000 -0.00020 -0.00020 2.10093 A30 1.59018 -0.00112 0.00000 -0.00125 -0.00214 1.58804 A31 1.44401 -0.00061 0.00000 0.08628 0.08623 1.53024 A32 1.47158 -0.00057 0.00000 0.03559 0.03601 1.50760 A33 2.11515 -0.00025 0.00000 0.01616 0.01389 2.12904 A34 2.08897 -0.00011 0.00000 0.00707 0.00491 2.09387 A35 1.75870 0.00058 0.00000 -0.03288 -0.03308 1.72562 A36 2.05490 -0.00019 0.00000 0.00516 0.00121 2.05611 A37 1.57135 0.00069 0.00000 -0.04194 -0.04192 1.52943 A38 1.58355 0.00104 0.00000 -0.04627 -0.04536 1.53818 A39 1.99844 -0.00091 0.00000 -0.00592 -0.00695 1.99149 A40 1.88575 0.00005 0.00000 -0.00712 -0.00672 1.87903 A41 1.86674 0.00035 0.00000 -0.00733 -0.00711 1.85963 A42 1.91781 0.00038 0.00000 0.00327 0.00374 1.92155 A43 1.92362 0.00016 0.00000 0.00506 0.00535 1.92897 A44 1.86619 0.00002 0.00000 0.01299 0.01249 1.87868 A45 1.94402 -0.00068 0.00000 -0.00541 -0.00542 1.93860 A46 1.94132 -0.00032 0.00000 0.00121 0.00121 1.94254 A47 1.94055 -0.00105 0.00000 -0.00344 -0.00345 1.93711 A48 1.89655 0.00043 0.00000 0.00141 0.00141 1.89796 A49 1.87006 0.00093 0.00000 0.00482 0.00481 1.87486 A50 1.86811 0.00081 0.00000 0.00190 0.00190 1.87002 A51 1.49462 -0.00087 0.00000 0.07837 0.07878 1.57340 A52 1.77782 0.00150 0.00000 -0.03553 -0.03634 1.74148 A53 0.79767 0.00030 0.00000 0.00810 0.00666 0.80433 A54 3.16723 -0.00002 0.00000 0.01886 0.01906 3.18629 A55 3.34888 -0.00054 0.00000 -0.03414 -0.03523 3.31365 A56 3.04349 0.00022 0.00000 0.01375 0.01316 3.05665 A57 3.12109 -0.00026 0.00000 0.03244 0.03159 3.15268 D1 3.09547 0.00121 0.00000 0.06067 0.06068 -3.12704 D2 0.02436 -0.00157 0.00000 0.02857 0.02856 0.05292 D3 -1.09523 0.00161 0.00000 0.06628 0.06630 -1.02893 D4 2.11685 -0.00117 0.00000 0.03418 0.03418 2.15102 D5 0.99531 0.00159 0.00000 0.06521 0.06522 1.06053 D6 -2.07580 -0.00119 0.00000 0.03312 0.03310 -2.04270 D7 0.03580 -0.00123 0.00000 -0.01891 -0.01891 0.01690 D8 -3.10418 -0.00137 0.00000 -0.01786 -0.01783 -3.12201 D9 3.10310 0.00169 0.00000 0.01506 0.01503 3.11813 D10 -0.03689 0.00155 0.00000 0.01612 0.01611 -0.02077 D11 3.13843 0.00014 0.00000 0.00242 0.00242 3.14085 D12 -0.00020 0.00002 0.00000 0.00000 -0.00002 -0.00021 D13 -0.00473 0.00027 0.00000 0.00139 0.00137 -0.00336 D14 3.13983 0.00016 0.00000 -0.00103 -0.00107 3.13876 D15 -3.13990 -0.00011 0.00000 -0.00103 -0.00103 -3.14093 D16 0.00113 0.00004 0.00000 -0.00019 -0.00017 0.00096 D17 0.00319 -0.00024 0.00000 -0.00004 -0.00002 0.00318 D18 -3.13897 -0.00009 0.00000 0.00080 0.00084 -3.13812 D19 0.00283 -0.00014 0.00000 -0.00285 -0.00291 -0.00008 D20 -3.13896 -0.00016 0.00000 -0.00126 -0.00130 -3.14026 D21 3.14149 -0.00003 0.00000 -0.00046 -0.00050 3.14099 D22 -0.00030 -0.00005 0.00000 0.00113 0.00111 0.00081 D23 3.13943 -0.00001 0.00000 0.00590 0.00574 -3.13802 D24 0.00072 -0.00002 0.00000 0.00276 0.00291 0.00363 D25 -0.00197 0.00000 0.00000 0.00437 0.00419 0.00222 D26 -3.14068 -0.00001 0.00000 0.00124 0.00136 -3.13932 D27 3.04740 0.00007 0.00000 0.11773 0.11781 -3.11797 D28 -0.09734 0.00008 0.00000 0.12116 0.12090 0.02356 D29 -0.00225 0.00005 0.00000 -0.00141 -0.00156 -0.00381 D30 3.13498 0.00007 0.00000 -0.00286 -0.00299 3.13199 D31 -3.14084 0.00004 0.00000 -0.00467 -0.00451 3.13784 D32 -0.00361 0.00006 0.00000 -0.00612 -0.00593 -0.00954 D33 2.78220 0.00011 0.00000 0.08592 0.08516 2.86736 D34 -0.42980 0.00027 0.00000 0.09802 0.09894 -0.33086 D35 -3.06456 0.00002 0.00000 0.03865 0.03794 -3.02663 D36 -0.94728 -0.00004 0.00000 0.05041 0.04948 -0.89780 D37 1.12895 0.00000 0.00000 0.03265 0.03375 1.16270 D38 0.17513 -0.00020 0.00000 0.02490 0.02478 0.19991 D39 2.29241 -0.00026 0.00000 0.03665 0.03632 2.32873 D40 -1.91454 -0.00023 0.00000 0.01889 0.02060 -1.89395 D41 -0.24598 -0.00002 0.00000 -0.03370 -0.03351 -0.27949 D42 2.86452 -0.00009 0.00000 0.05334 0.05385 2.91837 D43 -0.18512 -0.00029 0.00000 0.04213 0.04351 -0.14161 D44 0.00028 0.00009 0.00000 0.00013 0.00019 0.00046 D45 -3.14073 -0.00007 0.00000 -0.00074 -0.00070 -3.14143 D46 -3.13689 0.00006 0.00000 0.00159 0.00163 -3.13526 D47 0.00529 -0.00009 0.00000 0.00072 0.00074 0.00603 D48 1.82105 0.00011 0.00000 -0.04802 -0.04801 1.77304 D49 -2.31902 0.00001 0.00000 -0.05318 -0.05286 -2.37188 D50 -0.31541 0.00024 0.00000 -0.04526 -0.04519 -0.36060 D51 0.38678 0.00149 0.00000 -0.14725 -0.14748 0.23930 D52 2.52989 0.00140 0.00000 -0.15241 -0.15233 2.37756 D53 -1.74968 0.00162 0.00000 -0.14448 -0.14466 -1.89434 D54 -2.99451 -0.00118 0.00000 -0.00802 -0.00786 -3.00236 D55 -0.85140 -0.00128 0.00000 -0.01318 -0.01271 -0.86410 D56 1.15222 -0.00105 0.00000 -0.00526 -0.00504 1.14718 D57 -1.30005 0.00037 0.00000 -0.08047 -0.07959 -1.37964 D58 0.84307 0.00027 0.00000 -0.08563 -0.08444 0.75862 D59 2.84668 0.00049 0.00000 -0.07770 -0.07677 2.76991 D60 -0.38092 -0.00008 0.00000 0.02464 0.02515 -0.35577 D61 -2.50708 -0.00005 0.00000 0.02138 0.02178 -2.48529 D62 1.72116 0.00012 0.00000 0.01717 0.01837 1.73952 D63 1.53993 -0.00090 0.00000 -0.02097 -0.02083 1.51910 D64 -2.62464 -0.00104 0.00000 -0.02207 -0.02194 -2.64658 D65 -0.54447 -0.00092 0.00000 -0.02115 -0.02102 -0.56549 D66 -0.58574 -0.00060 0.00000 -0.00995 -0.01000 -0.59575 D67 1.53287 -0.00074 0.00000 -0.01106 -0.01111 1.52175 D68 -2.67015 -0.00062 0.00000 -0.01013 -0.01019 -2.68034 D69 -2.63799 -0.00095 0.00000 -0.03086 -0.03093 -2.66892 D70 -0.51938 -0.00109 0.00000 -0.03197 -0.03204 -0.55142 D71 1.56079 -0.00097 0.00000 -0.03104 -0.03112 1.52967 D72 -0.64143 0.00043 0.00000 0.01843 0.02036 -0.62107 D73 1.55013 -0.00043 0.00000 0.00836 0.00960 1.55973 D74 -2.64541 -0.00001 0.00000 0.02390 0.02568 -2.61972 D75 0.31700 0.00026 0.00000 0.03682 0.03554 0.35254 D76 -1.86556 0.00105 0.00000 0.04582 0.04549 -1.82007 D77 2.33372 0.00049 0.00000 0.03136 0.03034 2.36406 D78 0.52761 0.00000 0.00000 -0.03545 -0.03503 0.49258 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.560157 0.001800 NO RMS Displacement 0.096792 0.001200 NO Predicted change in Energy= 1.463460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137542 0.009306 0.045169 2 6 0 -0.075679 0.058912 1.577384 3 6 0 1.234864 0.025789 2.225603 4 6 0 2.458018 -0.030010 1.514060 5 6 0 3.674160 -0.058975 2.163502 6 6 0 3.771259 -0.034176 3.597908 7 8 0 4.924425 -0.058598 4.165957 8 6 0 2.521848 0.017854 4.306550 9 6 0 1.315560 0.046387 3.638274 10 1 0 0.381117 0.085838 4.192219 11 1 0 2.540916 0.029141 5.393111 12 1 0 4.607068 -0.100573 1.606429 13 1 0 2.448476 -0.050454 0.425626 14 8 0 -1.139225 0.083323 2.205150 15 1 0 -1.186367 0.058329 -0.256724 16 1 0 0.408445 0.846504 -0.406302 17 1 0 0.306602 -0.914948 -0.345044 18 6 0 5.241850 -0.068895 6.273703 19 6 0 6.725015 0.073806 6.077237 20 6 0 7.253020 1.498537 6.300330 21 1 0 7.490212 1.669580 7.354553 22 1 0 8.152058 1.688588 5.701424 23 1 0 6.505297 2.244964 6.006750 24 1 0 7.218838 -0.621504 6.761974 25 1 0 6.938296 -0.259692 5.053484 26 1 0 4.589940 0.784978 6.331938 27 1 0 4.790441 -1.045561 6.268190 28 35 0 5.190927 -0.147024 8.718146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534265 0.000000 3 C 2.576444 1.462466 0.000000 4 C 2.982637 2.536047 1.416162 0.000000 5 C 4.361315 3.797199 2.441558 1.378990 0.000000 6 C 5.282289 4.346276 2.884461 2.463136 1.437903 7 O 6.527559 5.631657 4.169528 3.621677 2.360719 8 C 5.023127 3.767915 2.446780 2.793629 2.434416 9 C 3.875989 2.486558 1.415124 2.413158 2.783711 10 H 4.180059 2.654572 2.144777 3.391087 3.870503 11 H 5.981222 4.626795 3.426206 3.880387 3.423796 12 H 4.996092 4.685552 3.430905 2.152192 1.087372 13 H 2.614538 2.776664 2.172231 1.088668 2.126637 14 O 2.382093 1.235240 2.374873 3.664779 4.815667 15 H 1.092509 2.144197 3.467761 4.052780 5.431020 16 H 1.096735 2.188535 2.878102 2.942247 4.253079 17 H 1.097167 2.188669 2.890482 2.977915 4.285550 18 C 8.230347 7.095622 5.696667 5.514112 4.399034 19 C 9.136996 8.154651 6.706649 6.248249 4.964138 20 C 9.796187 8.836774 7.415564 6.945278 5.687481 21 H 10.694215 9.654669 8.254547 7.894487 6.670620 22 H 10.175003 9.346614 7.917942 7.273905 5.968454 23 H 9.201409 8.228447 6.855602 6.460668 5.300380 24 H 9.981470 8.975128 7.536949 7.110266 5.833278 25 H 8.673124 7.834579 6.372406 5.714295 4.364272 26 H 7.904064 6.700817 5.356761 5.331157 4.350491 27 H 8.007731 6.848551 5.489302 5.391966 4.366681 28 Br 10.180254 8.875249 7.604828 7.705929 6.728425 6 7 8 9 10 6 C 0.000000 7 O 1.285718 0.000000 8 C 1.437326 2.407902 0.000000 9 C 2.457351 3.648751 1.379325 0.000000 10 H 3.443932 4.545680 2.144860 1.087012 0.000000 11 H 2.177270 2.682298 1.086787 2.140385 2.471859 12 H 2.160781 2.579469 3.413623 3.870920 4.957794 13 H 3.437062 4.485585 3.882219 3.407930 4.298811 14 O 5.105529 6.374383 4.221803 2.842741 2.501976 15 H 6.280509 7.544241 5.880133 4.629341 4.717081 16 H 5.302624 6.489904 5.231072 4.221569 4.661090 17 H 5.322263 6.512048 5.235911 4.220070 4.646922 18 C 3.053477 2.131538 3.357920 4.730172 5.289919 19 C 3.857902 2.629190 4.561258 5.933927 6.618042 20 C 4.666365 3.521728 5.343367 6.666987 7.325497 21 H 5.553897 4.442634 6.058313 7.387273 7.940266 22 H 5.155977 3.978433 6.036248 7.327422 8.076759 23 H 4.297902 3.345754 4.870171 6.113656 6.742398 24 H 4.716150 3.510057 5.338502 6.712099 7.338829 25 H 3.492805 2.209936 4.487756 5.806175 6.622520 26 H 2.969203 2.348397 2.994608 4.303824 4.772985 27 H 3.031837 2.326249 3.182043 4.492617 5.003185 28 Br 5.314605 4.560841 5.158813 6.392259 6.608519 11 12 13 14 15 11 H 0.000000 12 H 4.315642 0.000000 13 H 4.968983 2.460961 0.000000 14 O 4.869236 5.780326 4.007019 0.000000 15 H 6.768613 6.087732 3.699935 2.462453 0.000000 16 H 6.232873 4.751472 2.378732 3.130082 1.785222 17 H 6.229758 4.792230 2.434935 3.096846 1.784383 18 C 2.842551 4.710349 6.480994 7.569306 9.164313 19 C 4.239895 4.950174 7.088366 8.765809 10.134558 20 C 5.018575 5.620580 7.745655 9.444739 10.783896 21 H 5.570801 6.669848 8.740002 10.173481 11.653784 22 H 5.859499 5.704124 7.961731 10.056278 11.196582 23 H 4.582875 5.335507 7.271567 8.807018 10.157469 24 H 4.917325 5.802789 7.951840 9.545608 10.971407 25 H 4.419923 4.164388 6.451305 8.571873 9.711313 26 H 2.377222 4.807798 6.337849 7.095493 8.792281 27 H 2.642179 4.760110 6.372644 7.276236 8.917136 28 Br 4.255520 7.135795 8.734773 9.085317 11.011828 16 17 18 19 20 16 H 0.000000 17 H 1.765456 0.000000 18 C 8.295916 8.299415 0.000000 19 C 9.084734 9.133420 1.502911 0.000000 20 C 9.604805 9.911541 2.549972 1.535715 0.000000 21 H 10.538489 10.842870 3.040668 2.182557 1.094029 22 H 9.898332 10.241551 3.447543 2.187511 1.096848 23 H 8.958489 9.420942 2.649812 2.183385 1.096555 24 H 9.996034 9.918409 2.110040 1.093702 2.169990 25 H 8.583234 8.576295 2.098396 1.097624 2.178313 26 H 7.930483 8.112880 1.075861 2.264770 2.757202 27 H 8.205526 7.991042 1.075954 2.243217 3.540871 28 Br 10.349628 10.324135 2.446222 3.062123 3.578538 21 22 23 24 25 21 H 0.000000 22 H 1.780796 0.000000 23 H 1.765700 1.764823 0.000000 24 H 2.381986 2.707801 3.048958 0.000000 25 H 3.053132 2.385129 2.714683 1.768771 0.000000 26 H 3.199975 3.728638 2.430206 3.012346 2.870636 27 H 3.980067 4.370041 3.719763 2.514112 2.589668 28 Br 3.232050 4.608511 3.847187 2.857300 4.061495 26 27 28 26 H 0.000000 27 H 1.842590 0.000000 28 Br 2.631312 2.640084 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.090632 0.129881 0.001728 2 6 0 -4.860458 -0.772059 0.166499 3 6 0 -3.532444 -0.175021 0.029632 4 6 0 -3.316320 1.200548 -0.228464 5 6 0 -2.046711 1.724921 -0.349870 6 6 0 -0.870681 0.907551 -0.221702 7 8 0 0.296109 1.435025 -0.337645 8 6 0 -1.105631 -0.486910 0.035559 9 6 0 -2.383680 -0.992019 0.153851 10 1 0 -2.540787 -2.049820 0.348713 11 1 0 -0.249174 -1.148982 0.131717 12 1 0 -1.893027 2.783188 -0.546924 13 1 0 -4.168355 1.869795 -0.334969 14 8 0 -5.041638 -1.977245 0.367787 15 1 0 -6.984628 -0.480099 0.150960 16 1 0 -6.087216 0.950852 0.728931 17 1 0 -6.126089 0.582297 -0.997190 18 6 0 2.133564 0.361476 -0.216385 19 6 0 2.916080 1.643576 -0.267654 20 6 0 3.439817 2.113700 1.097300 21 1 0 4.410443 1.662194 1.322971 22 1 0 3.542622 3.205226 1.130166 23 1 0 2.750626 1.829581 1.901492 24 1 0 3.750089 1.495828 -0.959596 25 1 0 2.250553 2.398759 -0.705320 26 1 0 1.779415 -0.053320 0.710976 27 1 0 1.832796 -0.121532 -1.129577 28 35 0 3.999987 -1.214859 -0.091327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0983084 0.1499914 0.1344816 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.3863239872 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.55D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000046 0.000900 -0.002923 Ang= 0.35 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80684422 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095063 0.001786540 -0.000039955 2 6 -0.000031696 -0.005161311 0.000311003 3 6 -0.000165869 0.001122008 -0.000282726 4 6 0.000112837 0.000353882 0.000014747 5 6 -0.000190284 -0.000046760 -0.000106622 6 6 0.000421665 0.000192950 0.000558394 7 8 -0.000911243 0.000497681 -0.002582283 8 6 -0.000431912 -0.000237471 -0.000145539 9 6 0.000163956 0.000203983 0.000244065 10 1 -0.000025600 -0.000026163 0.000007444 11 1 -0.000013703 0.000041624 -0.000074563 12 1 0.000016169 -0.000046096 -0.000005765 13 1 0.000029032 0.000043679 0.000061024 14 8 0.000034322 0.001865574 -0.000125860 15 1 -0.000005133 -0.000029867 -0.000011590 16 1 -0.000077552 0.000007994 -0.000442360 17 1 -0.000019859 0.000027271 0.000398318 18 6 0.000541638 -0.002212821 0.009780468 19 6 0.001182049 -0.000379224 -0.002076733 20 6 -0.000439077 0.000786330 0.000201158 21 1 -0.001232715 -0.000009571 0.000464553 22 1 0.000844649 -0.000800680 0.001135665 23 1 0.000290032 -0.000484737 -0.001493350 24 1 0.001565999 -0.000359305 -0.001311246 25 1 -0.001064582 0.001511299 0.000904181 26 1 0.000161451 0.000286652 -0.002333898 27 1 -0.000585969 0.000167479 -0.001517447 28 35 -0.000263667 0.000899065 -0.001531082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009780468 RMS 0.001457761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826716 RMS 0.000455761 Search for a saddle point. Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00563 -0.00082 0.00348 0.00989 0.01243 Eigenvalues --- 0.01629 0.01649 0.01770 0.01931 0.01946 Eigenvalues --- 0.02040 0.02079 0.02101 0.02168 0.02174 Eigenvalues --- 0.02540 0.02933 0.03582 0.04298 0.04932 Eigenvalues --- 0.05443 0.05720 0.05724 0.05865 0.06378 Eigenvalues --- 0.06953 0.07251 0.07420 0.08090 0.08399 Eigenvalues --- 0.09537 0.11074 0.12377 0.14556 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16087 0.16104 0.20413 Eigenvalues --- 0.22000 0.22920 0.23994 0.24931 0.24983 Eigenvalues --- 0.25000 0.25001 0.25140 0.28567 0.29095 Eigenvalues --- 0.32383 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36666 0.36668 0.38216 Eigenvalues --- 0.39029 0.42204 0.42453 0.46699 0.49173 Eigenvalues --- 0.70018 0.77480 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 0.36456 -0.32881 0.26179 0.26074 0.25815 D68 D66 D67 D27 D28 1 -0.18017 -0.17580 -0.17368 -0.17260 -0.17162 RFO step: Lambda0=2.451094596D-03 Lambda=-1.80433711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.09736357 RMS(Int)= 0.00444594 Iteration 2 RMS(Cart)= 0.00446785 RMS(Int)= 0.00060606 Iteration 3 RMS(Cart)= 0.00001095 RMS(Int)= 0.00060600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89934 0.00004 0.00000 -0.00132 -0.00132 2.89802 R2 2.06454 0.00001 0.00000 -0.00013 -0.00013 2.06441 R3 2.07253 0.00015 0.00000 -0.00070 -0.00070 2.07183 R4 2.07334 -0.00017 0.00000 0.00036 0.00036 2.07371 R5 2.76366 -0.00007 0.00000 0.00294 0.00294 2.76660 R6 2.33426 -0.00006 0.00000 -0.00174 -0.00174 2.33252 R7 2.67616 0.00005 0.00000 -0.00147 -0.00147 2.67469 R8 2.67420 0.00013 0.00000 -0.00159 -0.00159 2.67260 R9 2.60591 -0.00002 0.00000 0.00091 0.00091 2.60682 R10 2.05728 -0.00006 0.00000 -0.00060 -0.00060 2.05668 R11 2.71724 0.00012 0.00000 -0.00465 -0.00464 2.71260 R12 2.05484 0.00002 0.00000 -0.00036 -0.00036 2.05447 R13 2.42965 -0.00008 0.00000 0.00755 0.00754 2.43719 R14 2.71615 0.00027 0.00000 -0.00428 -0.00427 2.71188 R15 4.02802 0.00160 0.00000 -0.16170 -0.16149 3.86653 R16 4.17617 0.00085 0.00000 -0.05907 -0.05868 4.11750 R17 2.60655 -0.00014 0.00000 0.00107 0.00107 2.60762 R18 2.05373 -0.00007 0.00000 -0.00111 -0.00111 2.05262 R19 2.05416 0.00002 0.00000 -0.00020 -0.00020 2.05395 R20 2.84009 0.00049 0.00000 0.00100 0.00021 2.84030 R21 2.03308 0.00001 0.00000 0.00024 0.00024 2.03333 R22 2.03326 0.00010 0.00000 0.00019 0.00019 2.03345 R23 4.62269 -0.00183 0.00000 0.14780 0.14820 4.77089 R24 2.90208 -0.00061 0.00000 -0.00419 -0.00419 2.89789 R25 2.06680 0.00002 0.00000 -0.00092 -0.00024 2.06655 R26 2.07421 -0.00100 0.00000 -0.00405 -0.00445 2.06976 R27 2.06742 0.00018 0.00000 0.00045 0.00045 2.06786 R28 2.07274 -0.00007 0.00000 0.00015 0.00015 2.07289 R29 2.07219 -0.00013 0.00000 0.00014 0.00014 2.07233 R30 5.39951 0.00048 0.00000 -0.10918 -0.10968 5.28983 A1 1.88938 -0.00001 0.00000 0.00033 0.00032 1.88970 A2 1.94587 0.00077 0.00000 0.00497 0.00497 1.95085 A3 1.94560 -0.00068 0.00000 -0.00555 -0.00555 1.94006 A4 1.90701 -0.00021 0.00000 0.00172 0.00171 1.90872 A5 1.90514 0.00014 0.00000 -0.00217 -0.00218 1.90295 A6 1.87038 0.00000 0.00000 0.00067 0.00068 1.87106 A7 2.06922 0.00016 0.00000 0.00102 0.00097 2.07019 A8 2.06401 -0.00014 0.00000 0.00129 0.00124 2.06525 A9 2.14927 0.00003 0.00000 -0.00167 -0.00172 2.14755 A10 2.15577 0.00014 0.00000 0.00010 0.00010 2.15587 A11 2.08661 -0.00004 0.00000 -0.00083 -0.00083 2.08578 A12 2.04081 -0.00010 0.00000 0.00072 0.00071 2.04152 A13 2.12458 0.00007 0.00000 -0.00044 -0.00044 2.12414 A14 2.08921 -0.00001 0.00000 0.00122 0.00121 2.09043 A15 2.06939 -0.00006 0.00000 -0.00078 -0.00078 2.06861 A16 2.12822 0.00010 0.00000 -0.00182 -0.00182 2.12640 A17 2.11316 -0.00005 0.00000 0.00030 0.00030 2.11346 A18 2.04181 -0.00006 0.00000 0.00152 0.00151 2.04332 A19 2.09553 -0.00001 0.00000 -0.00773 -0.00774 2.08779 A20 2.01945 -0.00024 0.00000 0.00390 0.00388 2.02334 A21 2.16821 0.00025 0.00000 0.00383 0.00385 2.17205 A22 2.17796 -0.00015 0.00000 -0.00912 -0.00927 2.16869 A23 1.00833 -0.00033 0.00000 0.02578 0.02604 1.03438 A24 2.12010 0.00014 0.00000 -0.00197 -0.00197 2.11813 A25 2.06923 -0.00006 0.00000 0.00273 0.00273 2.07196 A26 2.09384 -0.00009 0.00000 -0.00078 -0.00078 2.09306 A27 2.13320 0.00003 0.00000 -0.00042 -0.00042 2.13278 A28 2.04905 -0.00002 0.00000 0.00093 0.00093 2.04998 A29 2.10093 -0.00001 0.00000 -0.00052 -0.00051 2.10042 A30 1.58804 -0.00030 0.00000 0.00205 0.00121 1.58925 A31 1.53024 -0.00084 0.00000 0.08029 0.08041 1.61065 A32 1.50760 -0.00023 0.00000 0.03786 0.03827 1.54586 A33 2.12904 -0.00031 0.00000 0.00571 0.00331 2.13236 A34 2.09387 0.00018 0.00000 0.00743 0.00530 2.09917 A35 1.72562 0.00027 0.00000 -0.03585 -0.03612 1.68950 A36 2.05611 0.00000 0.00000 -0.00141 -0.00513 2.05098 A37 1.52943 0.00030 0.00000 -0.04275 -0.04309 1.48634 A38 1.53818 0.00082 0.00000 -0.04139 -0.04026 1.49792 A39 1.99149 -0.00040 0.00000 -0.00849 -0.00962 1.98187 A40 1.87903 0.00005 0.00000 -0.00405 -0.00365 1.87538 A41 1.85963 0.00021 0.00000 -0.00637 -0.00611 1.85352 A42 1.92155 0.00005 0.00000 0.00028 0.00081 1.92236 A43 1.92897 -0.00001 0.00000 0.00433 0.00464 1.93361 A44 1.87868 0.00013 0.00000 0.01541 0.01486 1.89354 A45 1.93860 -0.00048 0.00000 -0.00671 -0.00672 1.93188 A46 1.94254 -0.00020 0.00000 0.00046 0.00046 1.94300 A47 1.93711 -0.00060 0.00000 -0.00333 -0.00334 1.93377 A48 1.89796 0.00028 0.00000 0.00237 0.00237 1.90033 A49 1.87486 0.00060 0.00000 0.00682 0.00681 1.88168 A50 1.87002 0.00046 0.00000 0.00098 0.00098 1.87100 A51 1.57340 -0.00060 0.00000 0.07872 0.07914 1.65254 A52 1.74148 0.00040 0.00000 -0.04149 -0.04215 1.69934 A53 0.80433 0.00014 0.00000 0.00489 0.00340 0.80772 A54 3.18629 -0.00047 0.00000 0.01666 0.01677 3.20307 A55 3.31365 -0.00004 0.00000 -0.03380 -0.03491 3.27874 A56 3.05665 0.00014 0.00000 0.01271 0.01220 3.06885 A57 3.15268 -0.00071 0.00000 0.02326 0.02230 3.17498 D1 -3.12704 0.00053 0.00000 0.04769 0.04769 -3.07934 D2 0.05292 -0.00087 0.00000 0.02988 0.02987 0.08279 D3 -1.02893 0.00073 0.00000 0.05307 0.05308 -0.97585 D4 2.15102 -0.00067 0.00000 0.03526 0.03526 2.18628 D5 1.06053 0.00078 0.00000 0.05353 0.05353 1.11406 D6 -2.04270 -0.00062 0.00000 0.03572 0.03571 -2.00699 D7 0.01690 -0.00064 0.00000 -0.01533 -0.01533 0.00157 D8 -3.12201 -0.00069 0.00000 -0.01103 -0.01101 -3.13302 D9 3.11813 0.00083 0.00000 0.00348 0.00346 3.12160 D10 -0.02077 0.00078 0.00000 0.00778 0.00778 -0.01299 D11 3.14085 0.00008 0.00000 0.00358 0.00359 -3.13874 D12 -0.00021 0.00000 0.00000 -0.00087 -0.00088 -0.00109 D13 -0.00336 0.00013 0.00000 -0.00061 -0.00063 -0.00399 D14 3.13876 0.00005 0.00000 -0.00506 -0.00510 3.13366 D15 -3.14093 -0.00006 0.00000 -0.00070 -0.00070 3.14156 D16 0.00096 0.00001 0.00000 -0.00090 -0.00089 0.00007 D17 0.00318 -0.00010 0.00000 0.00332 0.00334 0.00651 D18 -3.13812 -0.00004 0.00000 0.00311 0.00315 -3.13497 D19 -0.00008 -0.00009 0.00000 -0.00478 -0.00482 -0.00490 D20 -3.14026 -0.00009 0.00000 -0.00212 -0.00215 3.14078 D21 3.14099 -0.00001 0.00000 -0.00038 -0.00041 3.14058 D22 0.00081 -0.00001 0.00000 0.00228 0.00226 0.00308 D23 -3.13802 -0.00004 0.00000 0.00412 0.00398 -3.13403 D24 0.00363 0.00001 0.00000 0.00715 0.00728 0.01091 D25 0.00222 -0.00004 0.00000 0.00156 0.00141 0.00363 D26 -3.13932 0.00002 0.00000 0.00460 0.00470 -3.13461 D27 -3.11797 -0.00006 0.00000 0.12653 0.12655 -2.99142 D28 0.02356 -0.00012 0.00000 0.12322 0.12296 0.14651 D29 -0.00381 0.00001 0.00000 -0.00445 -0.00458 -0.00839 D30 3.13199 0.00001 0.00000 -0.00821 -0.00833 3.12366 D31 3.13784 0.00007 0.00000 -0.00127 -0.00111 3.13673 D32 -0.00954 0.00007 0.00000 -0.00503 -0.00486 -0.01440 D33 2.86736 -0.00010 0.00000 0.09340 0.09278 2.96014 D34 -0.33086 -0.00009 0.00000 0.10287 0.10370 -0.22716 D35 -3.02663 0.00005 0.00000 0.03691 0.03623 -2.99040 D36 -0.89780 -0.00025 0.00000 0.04215 0.04124 -0.85657 D37 1.16270 -0.00015 0.00000 0.03021 0.03116 1.19387 D38 0.19991 -0.00009 0.00000 0.02420 0.02403 0.22394 D39 2.32873 -0.00038 0.00000 0.02943 0.02904 2.35777 D40 -1.89395 -0.00029 0.00000 0.01750 0.01897 -1.87498 D41 -0.27949 -0.00009 0.00000 -0.03287 -0.03278 -0.31228 D42 2.91837 -0.00001 0.00000 0.05470 0.05528 2.97364 D43 -0.14161 -0.00017 0.00000 0.04473 0.04592 -0.09569 D44 0.00046 0.00003 0.00000 -0.00067 -0.00062 -0.00015 D45 -3.14143 -0.00004 0.00000 -0.00046 -0.00043 3.14133 D46 -3.13526 0.00004 0.00000 0.00313 0.00316 -3.13210 D47 0.00603 -0.00003 0.00000 0.00334 0.00336 0.00939 D48 1.77304 -0.00016 0.00000 -0.05032 -0.05041 1.72263 D49 -2.37188 -0.00032 0.00000 -0.05855 -0.05831 -2.43019 D50 -0.36060 -0.00005 0.00000 -0.04585 -0.04593 -0.40653 D51 0.23930 0.00102 0.00000 -0.14623 -0.14619 0.09310 D52 2.37756 0.00086 0.00000 -0.15446 -0.15409 2.22347 D53 -1.89434 0.00113 0.00000 -0.14176 -0.14171 -2.03606 D54 -3.00236 -0.00060 0.00000 -0.00557 -0.00550 -3.00786 D55 -0.86410 -0.00076 0.00000 -0.01381 -0.01339 -0.87749 D56 1.14718 -0.00049 0.00000 -0.00111 -0.00102 1.14616 D57 -1.37964 0.00055 0.00000 -0.07358 -0.07272 -1.45236 D58 0.75862 0.00039 0.00000 -0.08181 -0.08061 0.67801 D59 2.76991 0.00067 0.00000 -0.06911 -0.06824 2.70167 D60 -0.35577 -0.00007 0.00000 0.02599 0.02639 -0.32938 D61 -2.48529 0.00019 0.00000 0.02872 0.02876 -2.45654 D62 1.73952 0.00026 0.00000 0.02496 0.02590 1.76542 D63 1.51910 -0.00093 0.00000 -0.06666 -0.06652 1.45258 D64 -2.64658 -0.00104 0.00000 -0.06795 -0.06782 -2.71440 D65 -0.56549 -0.00098 0.00000 -0.06862 -0.06849 -0.63398 D66 -0.59575 -0.00075 0.00000 -0.05568 -0.05575 -0.65150 D67 1.52175 -0.00086 0.00000 -0.05697 -0.05705 1.46471 D68 -2.68034 -0.00080 0.00000 -0.05764 -0.05772 -2.73806 D69 -2.66892 -0.00094 0.00000 -0.07760 -0.07766 -2.74658 D70 -0.55142 -0.00105 0.00000 -0.07890 -0.07896 -0.63038 D71 1.52967 -0.00099 0.00000 -0.07957 -0.07963 1.45004 D72 -0.62107 0.00008 0.00000 0.02026 0.02232 -0.59875 D73 1.55973 -0.00035 0.00000 0.00717 0.00848 1.56821 D74 -2.61972 -0.00025 0.00000 0.02203 0.02389 -2.59583 D75 0.35254 0.00014 0.00000 0.03252 0.03115 0.38369 D76 -1.82007 0.00050 0.00000 0.04452 0.04416 -1.77591 D77 2.36406 0.00036 0.00000 0.03209 0.03100 2.39506 D78 0.49258 0.00016 0.00000 -0.03400 -0.03374 0.45884 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.538659 0.001800 NO RMS Displacement 0.097654 0.001200 NO Predicted change in Energy= 4.203369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118227 -0.014090 0.066577 2 6 0 -0.051639 0.099775 1.594462 3 6 0 1.259881 0.061110 2.243907 4 6 0 2.478522 -0.074489 1.536916 5 6 0 3.694227 -0.109965 2.187869 6 6 0 3.791599 -0.005534 3.616195 7 8 0 4.951180 -0.035306 4.179961 8 6 0 2.548830 0.123469 4.322096 9 6 0 1.342560 0.154049 3.652708 10 1 0 0.410977 0.252050 4.203989 11 1 0 2.568755 0.188804 5.406148 12 1 0 4.624327 -0.215208 1.634875 13 1 0 2.467447 -0.157317 0.451779 14 8 0 -1.110461 0.197747 2.221230 15 1 0 -1.160753 0.097756 -0.240104 16 1 0 0.489807 0.754195 -0.425407 17 1 0 0.252464 -0.989014 -0.274461 18 6 0 5.246459 -0.151756 6.201269 19 6 0 6.719959 0.088721 6.027941 20 6 0 7.136998 1.543174 6.277443 21 1 0 7.277480 1.727027 7.346967 22 1 0 8.067283 1.787495 5.750070 23 1 0 6.367773 2.236238 5.916127 24 1 0 7.244446 -0.577235 6.718824 25 1 0 6.960558 -0.214339 5.003303 26 1 0 4.553730 0.649181 6.392009 27 1 0 4.853304 -1.153041 6.173861 28 35 0 5.282355 -0.432070 8.710050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533568 0.000000 3 C 2.577907 1.464021 0.000000 4 C 2.984736 2.536807 1.415383 0.000000 5 C 4.363929 3.798373 2.440994 1.379470 0.000000 6 C 5.280777 4.343843 2.880489 2.460148 1.435446 7 O 6.528343 5.633050 4.169328 3.619567 2.356679 8 C 5.024098 3.768685 2.446252 2.793091 2.433383 9 C 3.875887 2.486586 1.414281 2.412305 2.783127 10 H 4.179601 2.654587 2.144532 3.390376 3.869823 11 H 5.980974 4.626374 3.424795 3.879229 3.422465 12 H 4.999182 4.686736 3.430273 2.152644 1.087181 13 H 2.618130 2.778059 2.172015 1.088350 2.126321 14 O 2.381582 1.234319 2.374385 3.663768 4.814648 15 H 1.092439 2.143775 3.468591 4.053615 5.432222 16 H 1.096365 2.191186 2.863323 2.914174 4.224250 17 H 1.097359 2.184219 2.908579 3.012105 4.322214 18 C 8.150660 7.025367 5.621284 5.424356 4.303319 19 C 9.072443 8.093849 6.643202 6.179461 4.892922 20 C 9.676684 8.700012 7.280552 6.840382 5.595548 21 H 10.522929 9.458078 8.063994 7.748041 6.544504 22 H 10.126716 9.275471 7.849478 7.242368 5.950903 23 H 9.019390 8.028082 6.656346 6.296286 5.152904 24 H 9.938736 8.941492 7.499826 7.058255 5.775114 25 H 8.632529 7.803190 6.339390 5.667808 4.313523 26 H 7.891654 6.672911 5.329355 5.329364 4.357734 27 H 7.956900 6.826340 5.461812 5.320163 4.280141 28 Br 10.200520 8.908757 7.631155 7.709942 6.720472 6 7 8 9 10 6 C 0.000000 7 O 1.289708 0.000000 8 C 1.435065 2.411783 0.000000 9 C 2.454505 3.651848 1.379893 0.000000 10 H 3.440997 4.549351 2.144971 1.086905 0.000000 11 H 2.176475 2.688811 1.086202 2.139933 2.470869 12 H 2.159405 2.572287 3.412264 3.870142 4.956914 13 H 3.433650 4.481424 3.881342 3.407090 4.298340 14 O 5.100730 6.374515 4.220139 2.840484 2.499811 15 H 6.277540 7.543899 5.880080 4.628577 4.716365 16 H 5.273857 6.460385 5.213077 4.209320 4.657217 17 H 5.350693 6.544415 5.257305 4.232914 4.649934 18 C 2.969950 2.046079 3.299127 4.672163 5.247292 19 C 3.794825 2.561053 4.506598 5.878982 6.569378 20 C 4.546694 3.415967 5.185579 6.511100 7.155807 21 H 5.391826 4.306670 5.837925 7.165548 7.694331 22 H 5.103905 3.936742 5.938132 7.231112 7.960338 23 H 4.117268 3.190755 4.646402 5.891633 6.507829 24 H 4.677103 3.463897 5.318279 6.690897 7.328602 25 H 3.465540 2.178886 4.476773 5.789795 6.614638 26 H 2.952057 2.349393 2.929256 4.249770 4.701867 27 H 2.997607 2.287914 3.220111 4.515532 5.058552 28 Br 5.324626 4.559474 5.199512 6.437564 6.671052 11 12 13 14 15 11 H 0.000000 12 H 4.314058 0.000000 13 H 4.967478 2.460731 0.000000 14 O 4.866253 5.779458 4.007300 0.000000 15 H 6.767398 6.089388 3.702378 2.463877 0.000000 16 H 6.216809 4.720037 2.347630 3.142480 1.785945 17 H 6.246741 4.832962 2.474933 3.081306 1.783097 18 C 2.813946 4.609017 6.385889 7.508215 9.088779 19 C 4.198706 4.876790 7.016978 8.707377 10.069464 20 C 4.843792 5.564069 7.657332 9.288898 10.649898 21 H 5.320244 6.590864 8.615729 9.948338 11.463941 22 H 5.736541 5.727093 7.950619 9.960472 11.130770 23 H 4.345642 5.232429 7.127464 8.586716 9.957459 24 H 4.916504 5.730849 7.891255 9.520159 10.932962 25 H 4.428627 4.099303 6.395911 8.546994 9.671940 26 H 2.263625 4.835544 6.347390 7.048564 8.771791 27 H 2.758459 4.640513 6.279014 7.281100 8.881010 28 Br 4.320287 7.109018 8.729161 9.130693 11.040816 16 17 18 19 20 16 H 0.000000 17 H 1.765756 0.000000 18 C 8.207272 8.220467 0.000000 19 C 8.994629 9.094519 1.503022 0.000000 20 C 9.472899 9.835458 2.540222 1.533495 0.000000 21 H 10.364781 10.715124 2.994577 2.175937 1.094266 22 H 9.829667 10.250628 3.452727 2.185938 1.096925 23 H 8.772797 9.280228 2.653520 2.179075 1.096629 24 H 9.921586 9.897647 2.107332 1.093573 2.168524 25 H 8.501739 8.570499 2.092170 1.095270 2.177938 26 H 7.937484 8.101013 1.075990 2.266982 2.735986 27 H 8.138058 7.923099 1.076054 2.246701 3.534906 28 Br 10.384234 10.311714 2.524648 3.087335 3.641273 21 22 23 24 25 21 H 0.000000 22 H 1.782561 0.000000 23 H 1.770358 1.765582 0.000000 24 H 2.388572 2.684677 3.054260 0.000000 25 H 3.059755 2.406208 2.681412 1.776316 0.000000 26 H 3.080991 3.748719 2.456820 2.975038 2.909810 27 H 3.943043 4.376757 3.721190 2.519145 2.586868 28 Br 3.240404 4.630742 4.012980 2.799259 4.074770 26 27 28 26 H 0.000000 27 H 1.839928 0.000000 28 Br 2.659569 2.671355 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.078556 0.097507 -0.134683 2 6 0 -4.853253 -0.775123 0.163606 3 6 0 -3.521340 -0.181316 0.034150 4 6 0 -3.298606 1.162163 -0.351550 5 6 0 -2.026034 1.682397 -0.464937 6 6 0 -0.858378 0.893100 -0.192735 7 8 0 0.311067 1.425381 -0.304191 8 6 0 -1.097081 -0.469357 0.189553 9 6 0 -2.377922 -0.971884 0.294516 10 1 0 -2.539706 -2.006629 0.585185 11 1 0 -0.244715 -1.112219 0.389637 12 1 0 -1.866403 2.715736 -0.762745 13 1 0 -4.145959 1.809245 -0.570144 14 8 0 -5.036779 -1.953783 0.480818 15 1 0 -6.976007 -0.489142 0.074720 16 1 0 -6.088325 1.007537 0.476682 17 1 0 -6.094100 0.412443 -1.185764 18 6 0 2.066941 0.380196 -0.199632 19 6 0 2.858604 1.657698 -0.181415 20 6 0 3.292821 2.089525 1.224497 21 1 0 4.208163 1.569564 1.523175 22 1 0 3.467043 3.171417 1.273503 23 1 0 2.516479 1.852350 1.961813 24 1 0 3.735707 1.509088 -0.817424 25 1 0 2.220388 2.419255 -0.642206 26 1 0 1.765385 -0.119937 0.704074 27 1 0 1.813056 -0.087371 -1.134948 28 35 0 4.039758 -1.194673 -0.159337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1000654 0.1498088 0.1351106 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.6293362405 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000481 0.001148 -0.002499 Ang= 0.32 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80649560 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095784 0.000639357 0.000028276 2 6 -0.000493681 -0.002116227 0.000032031 3 6 0.000352209 0.000286215 0.000171114 4 6 -0.000177044 0.000251214 -0.000068884 5 6 0.000343248 0.000545707 0.000430465 6 6 -0.002612006 -0.000450419 0.000149041 7 8 -0.000349331 0.000957590 0.001110831 8 6 0.000436452 -0.000462562 -0.000224569 9 6 -0.000113964 0.000115651 -0.000139935 10 1 0.000033999 -0.000016333 0.000004312 11 1 -0.000088964 0.000087342 -0.000061950 12 1 -0.000021162 -0.000022657 -0.000017627 13 1 -0.000029395 -0.000003285 0.000030443 14 8 0.000253805 0.000910251 -0.000103514 15 1 -0.000008449 -0.000073998 0.000024477 16 1 -0.000088273 0.000082857 -0.000244709 17 1 0.000090667 0.000049156 0.000144454 18 6 -0.000123143 -0.002627552 -0.000627625 19 6 0.000845939 -0.000088993 0.000830886 20 6 -0.000141818 0.000596293 -0.000125924 21 1 -0.001333213 -0.000042093 0.000306704 22 1 0.000892058 -0.000608459 0.001259994 23 1 0.000481243 -0.000239349 -0.001339220 24 1 0.001930940 -0.000019582 -0.002206435 25 1 0.000947965 0.000785805 0.000352130 26 1 0.000422070 0.000773647 -0.001171939 27 1 -0.000325560 -0.000226732 0.000142417 28 35 -0.001220378 0.000917154 0.001314756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627552 RMS 0.000766801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356884 RMS 0.000478056 Search for a saddle point. Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00723 -0.00058 0.00348 0.00996 0.01243 Eigenvalues --- 0.01630 0.01650 0.01770 0.01931 0.01946 Eigenvalues --- 0.02040 0.02079 0.02103 0.02168 0.02174 Eigenvalues --- 0.02537 0.02933 0.03582 0.04301 0.04945 Eigenvalues --- 0.05449 0.05721 0.05725 0.05884 0.06391 Eigenvalues --- 0.06953 0.07251 0.07418 0.08097 0.08419 Eigenvalues --- 0.09535 0.11077 0.12371 0.14545 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16087 0.16105 0.20357 Eigenvalues --- 0.22000 0.22920 0.23995 0.24939 0.24995 Eigenvalues --- 0.24999 0.25001 0.25138 0.28567 0.29095 Eigenvalues --- 0.32479 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36666 0.36668 0.38216 Eigenvalues --- 0.39028 0.42204 0.42453 0.46699 0.49173 Eigenvalues --- 0.70015 0.77149 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 0.40254 -0.36257 0.28235 0.28035 0.27427 D28 D27 D34 A31 R30 1 -0.18560 -0.17890 -0.15899 -0.15773 0.15391 RFO step: Lambda0=2.771432630D-04 Lambda=-2.54238217D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.11085466 RMS(Int)= 0.01672874 Iteration 2 RMS(Cart)= 0.01934818 RMS(Int)= 0.00088889 Iteration 3 RMS(Cart)= 0.00068457 RMS(Int)= 0.00059226 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00059226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89802 -0.00001 0.00000 -0.00095 -0.00095 2.89707 R2 2.06441 -0.00001 0.00000 -0.00013 -0.00013 2.06428 R3 2.07183 0.00012 0.00000 -0.00013 -0.00013 2.07169 R4 2.07371 -0.00006 0.00000 0.00034 0.00034 2.07405 R5 2.76660 0.00018 0.00000 0.00305 0.00305 2.76965 R6 2.33252 -0.00020 0.00000 -0.00140 -0.00140 2.33112 R7 2.67469 -0.00020 0.00000 -0.00195 -0.00195 2.67274 R8 2.67260 -0.00014 0.00000 -0.00181 -0.00181 2.67079 R9 2.60682 0.00009 0.00000 0.00098 0.00098 2.60780 R10 2.05668 -0.00003 0.00000 -0.00048 -0.00048 2.05620 R11 2.71260 -0.00036 0.00000 -0.00513 -0.00512 2.70748 R12 2.05447 -0.00001 0.00000 -0.00030 -0.00030 2.05417 R13 2.43719 0.00176 0.00000 0.01001 0.01001 2.44720 R14 2.71188 -0.00042 0.00000 -0.00560 -0.00559 2.70629 R15 3.86653 -0.00206 0.00000 -0.16222 -0.16209 3.70444 R16 4.11750 0.00236 0.00000 -0.00782 -0.00757 4.10993 R17 2.60762 0.00005 0.00000 0.00099 0.00099 2.60861 R18 2.05262 -0.00006 0.00000 -0.00084 -0.00084 2.05179 R19 2.05395 -0.00003 0.00000 -0.00036 -0.00036 2.05360 R20 2.84030 0.00064 0.00000 0.00526 0.00465 2.84495 R21 2.03333 0.00009 0.00000 0.00131 0.00131 2.03463 R22 2.03345 0.00033 0.00000 0.00168 0.00168 2.03513 R23 4.77089 0.00019 0.00000 0.14933 0.14979 4.92069 R24 2.89789 -0.00029 0.00000 -0.01267 -0.01267 2.88522 R25 2.06655 -0.00032 0.00000 -0.00123 -0.00079 2.06576 R26 2.06976 -0.00003 0.00000 -0.00420 -0.00431 2.06546 R27 2.06786 0.00012 0.00000 0.00064 0.00064 2.06850 R28 2.07289 0.00002 0.00000 0.00078 0.00078 2.07367 R29 2.07233 -0.00005 0.00000 0.00179 0.00179 2.07412 R30 5.28983 0.00141 0.00000 -0.10800 -0.10853 5.18131 A1 1.88970 -0.00006 0.00000 -0.00062 -0.00064 1.88906 A2 1.95085 0.00037 0.00000 0.00761 0.00761 1.95846 A3 1.94006 -0.00026 0.00000 -0.00677 -0.00677 1.93329 A4 1.90872 -0.00011 0.00000 0.00147 0.00146 1.91018 A5 1.90295 0.00008 0.00000 -0.00214 -0.00216 1.90079 A6 1.87106 -0.00002 0.00000 0.00035 0.00036 1.87142 A7 2.07019 0.00010 0.00000 0.00146 0.00117 2.07136 A8 2.06525 0.00004 0.00000 0.00164 0.00135 2.06660 A9 2.14755 -0.00013 0.00000 -0.00228 -0.00257 2.14498 A10 2.15587 0.00002 0.00000 -0.00031 -0.00031 2.15556 A11 2.08578 -0.00001 0.00000 -0.00054 -0.00054 2.08524 A12 2.04152 -0.00001 0.00000 0.00084 0.00084 2.04236 A13 2.12414 -0.00007 0.00000 -0.00095 -0.00096 2.12319 A14 2.09043 0.00000 0.00000 0.00056 0.00055 2.09098 A15 2.06861 0.00006 0.00000 0.00037 0.00036 2.06897 A16 2.12640 0.00003 0.00000 -0.00138 -0.00137 2.12503 A17 2.11346 -0.00004 0.00000 -0.00012 -0.00013 2.11333 A18 2.04332 0.00002 0.00000 0.00149 0.00148 2.04481 A19 2.08779 -0.00052 0.00000 -0.00932 -0.00937 2.07842 A20 2.02334 0.00007 0.00000 0.00371 0.00369 2.02703 A21 2.17205 0.00044 0.00000 0.00566 0.00562 2.17768 A22 2.16869 -0.00080 0.00000 -0.00517 -0.00508 2.16361 A23 1.03438 0.00002 0.00000 0.01916 0.01890 1.05328 A24 2.11813 0.00000 0.00000 -0.00169 -0.00168 2.11645 A25 2.07196 0.00010 0.00000 0.00271 0.00271 2.07466 A26 2.09306 -0.00009 0.00000 -0.00105 -0.00106 2.09200 A27 2.13278 -0.00002 0.00000 -0.00056 -0.00056 2.13222 A28 2.04998 0.00003 0.00000 0.00105 0.00105 2.05103 A29 2.10042 -0.00001 0.00000 -0.00049 -0.00049 2.09993 A30 1.58925 0.00085 0.00000 0.01517 0.01449 1.60374 A31 1.61065 -0.00117 0.00000 0.06217 0.06242 1.67307 A32 1.54586 0.00011 0.00000 0.03828 0.03882 1.58468 A33 2.13236 -0.00041 0.00000 -0.00611 -0.00846 2.12389 A34 2.09917 0.00020 0.00000 0.00306 0.00086 2.10004 A35 1.68950 0.00001 0.00000 -0.03937 -0.03985 1.64965 A36 2.05098 0.00022 0.00000 -0.00151 -0.00456 2.04642 A37 1.48634 -0.00017 0.00000 -0.04069 -0.04149 1.44485 A38 1.49792 0.00039 0.00000 -0.03425 -0.03309 1.46483 A39 1.98187 -0.00003 0.00000 -0.01400 -0.01542 1.96646 A40 1.87538 0.00012 0.00000 0.00200 0.00239 1.87777 A41 1.85352 -0.00006 0.00000 -0.00823 -0.00781 1.84571 A42 1.92236 -0.00016 0.00000 -0.00384 -0.00317 1.91919 A43 1.93361 -0.00010 0.00000 0.00327 0.00357 1.93718 A44 1.89354 0.00026 0.00000 0.02238 0.02166 1.91520 A45 1.93188 -0.00055 0.00000 -0.01555 -0.01558 1.91630 A46 1.94300 -0.00004 0.00000 -0.00155 -0.00157 1.94143 A47 1.93377 -0.00029 0.00000 -0.00572 -0.00574 1.92803 A48 1.90033 0.00020 0.00000 0.00672 0.00668 1.90702 A49 1.88168 0.00042 0.00000 0.01449 0.01445 1.89613 A50 1.87100 0.00030 0.00000 0.00292 0.00291 1.87391 A51 1.65254 -0.00033 0.00000 0.07741 0.07772 1.73025 A52 1.69934 -0.00084 0.00000 -0.04836 -0.04875 1.65058 A53 0.80772 -0.00006 0.00000 0.00409 0.00260 0.81033 A54 3.20307 -0.00078 0.00000 0.01399 0.01382 3.21689 A55 3.27874 0.00086 0.00000 -0.02421 -0.02536 3.25338 A56 3.06885 -0.00005 0.00000 0.01074 0.01039 3.07924 A57 3.17498 -0.00111 0.00000 0.00922 0.00801 3.18299 D1 -3.07934 0.00014 0.00000 0.07410 0.07412 -3.00522 D2 0.08279 -0.00043 0.00000 0.03048 0.03046 0.11325 D3 -0.97585 0.00020 0.00000 0.08022 0.08026 -0.89560 D4 2.18628 -0.00037 0.00000 0.03661 0.03660 2.22288 D5 1.11406 0.00024 0.00000 0.08119 0.08120 1.19526 D6 -2.00699 -0.00033 0.00000 0.03758 0.03755 -1.96945 D7 0.00157 -0.00021 0.00000 -0.02396 -0.02393 -0.02236 D8 -3.13302 -0.00026 0.00000 -0.02250 -0.02246 3.12771 D9 3.12160 0.00039 0.00000 0.02189 0.02185 -3.13973 D10 -0.01299 0.00034 0.00000 0.02335 0.02333 0.01033 D11 -3.13874 0.00004 0.00000 0.00446 0.00447 -3.13427 D12 -0.00109 0.00000 0.00000 -0.00231 -0.00233 -0.00342 D13 -0.00399 0.00008 0.00000 0.00304 0.00302 -0.00096 D14 3.13366 0.00004 0.00000 -0.00374 -0.00378 3.12989 D15 3.14156 -0.00003 0.00000 -0.00072 -0.00072 3.14084 D16 0.00007 -0.00001 0.00000 -0.00087 -0.00087 -0.00080 D17 0.00651 -0.00008 0.00000 0.00064 0.00066 0.00718 D18 -3.13497 -0.00005 0.00000 0.00050 0.00052 -3.13445 D19 -0.00490 -0.00001 0.00000 -0.00548 -0.00553 -0.01043 D20 3.14078 -0.00002 0.00000 -0.00203 -0.00208 3.13870 D21 3.14058 0.00003 0.00000 0.00122 0.00119 -3.14141 D22 0.00308 0.00002 0.00000 0.00466 0.00464 0.00771 D23 -3.13403 0.00007 0.00000 0.01875 0.01858 -3.11545 D24 0.01091 -0.00007 0.00000 0.00402 0.00412 0.01503 D25 0.00363 0.00009 0.00000 0.01543 0.01526 0.01889 D26 -3.13461 -0.00006 0.00000 0.00071 0.00080 -3.13381 D27 -2.99142 -0.00050 0.00000 0.11847 0.11840 -2.87302 D28 0.14651 -0.00034 0.00000 0.13453 0.13419 0.28070 D29 -0.00839 0.00008 0.00000 -0.00037 -0.00046 -0.00886 D30 3.12366 0.00010 0.00000 -0.00333 -0.00340 3.12026 D31 3.13673 -0.00007 0.00000 -0.01586 -0.01581 3.12092 D32 -0.01440 -0.00005 0.00000 -0.01882 -0.01875 -0.03315 D33 2.96014 -0.00052 0.00000 0.08312 0.08275 3.04288 D34 -0.22716 -0.00051 0.00000 0.11454 0.11528 -0.11188 D35 -2.99040 -0.00002 0.00000 0.03491 0.03435 -2.95605 D36 -0.85657 -0.00043 0.00000 0.03260 0.03198 -0.82458 D37 1.19387 -0.00021 0.00000 0.03186 0.03233 1.22620 D38 0.22394 0.00003 0.00000 0.02417 0.02396 0.24789 D39 2.35777 -0.00039 0.00000 0.02186 0.02159 2.37936 D40 -1.87498 -0.00016 0.00000 0.02112 0.02194 -1.85305 D41 -0.31228 -0.00008 0.00000 -0.03340 -0.03342 -0.34570 D42 2.97364 0.00002 0.00000 0.05863 0.05911 3.03275 D43 -0.09569 -0.00002 0.00000 0.04991 0.05067 -0.04502 D44 -0.00015 0.00000 0.00000 -0.00192 -0.00190 -0.00205 D45 3.14133 -0.00003 0.00000 -0.00177 -0.00175 3.13958 D46 -3.13210 -0.00003 0.00000 0.00105 0.00105 -3.13104 D47 0.00939 -0.00006 0.00000 0.00120 0.00120 0.01059 D48 1.72263 -0.00050 0.00000 -0.05984 -0.06013 1.66250 D49 -2.43019 -0.00064 0.00000 -0.07229 -0.07224 -2.50243 D50 -0.40653 -0.00031 0.00000 -0.04961 -0.05002 -0.45655 D51 0.09310 0.00037 0.00000 -0.14261 -0.14227 -0.04916 D52 2.22347 0.00024 0.00000 -0.15506 -0.15438 2.06909 D53 -2.03606 0.00057 0.00000 -0.13237 -0.13215 -2.16821 D54 -3.00786 0.00013 0.00000 -0.00664 -0.00666 -3.01452 D55 -0.87749 0.00000 0.00000 -0.01909 -0.01877 -0.89626 D56 1.14616 0.00033 0.00000 0.00359 0.00346 1.14962 D57 -1.45236 0.00061 0.00000 -0.06906 -0.06814 -1.52050 D58 0.67801 0.00047 0.00000 -0.08151 -0.08025 0.59776 D59 2.70167 0.00080 0.00000 -0.05882 -0.05803 2.64364 D60 -0.32938 -0.00006 0.00000 0.02937 0.02969 -0.29969 D61 -2.45654 0.00036 0.00000 0.03809 0.03783 -2.41870 D62 1.76542 0.00017 0.00000 0.02979 0.03033 1.79575 D63 1.45258 -0.00083 0.00000 -0.25408 -0.25399 1.19859 D64 -2.71440 -0.00097 0.00000 -0.25726 -0.25716 -2.97156 D65 -0.63398 -0.00081 0.00000 -0.25837 -0.25829 -0.89228 D66 -0.65150 -0.00085 0.00000 -0.24432 -0.24444 -0.89594 D67 1.46471 -0.00099 0.00000 -0.24750 -0.24761 1.21710 D68 -2.73806 -0.00083 0.00000 -0.24862 -0.24874 -2.98680 D69 -2.74658 -0.00101 0.00000 -0.27186 -0.27183 -3.01841 D70 -0.63038 -0.00115 0.00000 -0.27504 -0.27500 -0.90538 D71 1.45004 -0.00099 0.00000 -0.27616 -0.27613 1.17391 D72 -0.59875 -0.00023 0.00000 0.02623 0.02871 -0.57004 D73 1.56821 -0.00029 0.00000 0.00782 0.00928 1.57750 D74 -2.59583 -0.00034 0.00000 0.02368 0.02568 -2.57015 D75 0.38369 -0.00021 0.00000 0.02771 0.02609 0.40978 D76 -1.77591 -0.00006 0.00000 0.04828 0.04785 -1.72807 D77 2.39506 0.00002 0.00000 0.03658 0.03525 2.43031 D78 0.45884 0.00026 0.00000 -0.03578 -0.03581 0.42303 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.812414 0.001800 NO RMS Displacement 0.119304 0.001200 NO Predicted change in Energy=-2.182581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106327 -0.022375 0.092418 2 6 0 -0.033557 0.133531 1.615797 3 6 0 1.279202 0.086101 2.265804 4 6 0 2.490080 -0.122829 1.565441 5 6 0 3.705242 -0.168999 2.217834 6 6 0 3.806557 0.004591 3.636401 7 8 0 4.976275 -0.019327 4.191579 8 6 0 2.574157 0.208961 4.336651 9 6 0 1.367355 0.244905 3.667406 10 1 0 0.441109 0.399111 4.214438 11 1 0 2.597531 0.325462 5.415888 12 1 0 4.630130 -0.332785 1.670686 13 1 0 2.473705 -0.261597 0.486354 14 8 0 -1.082797 0.318415 2.237587 15 1 0 -1.132853 0.177666 -0.223018 16 1 0 0.574980 0.661510 -0.427181 17 1 0 0.165620 -1.042412 -0.207846 18 6 0 5.270123 -0.232652 6.117961 19 6 0 6.729263 0.112996 5.984120 20 6 0 7.011713 1.588709 6.255385 21 1 0 6.847569 1.808893 7.314976 22 1 0 8.042428 1.852109 5.986323 23 1 0 6.344747 2.223301 5.657789 24 1 0 7.282447 -0.509209 6.692521 25 1 0 7.005577 -0.157058 4.961694 26 1 0 4.541123 0.499014 6.422046 27 1 0 4.947744 -1.259029 6.068690 28 35 0 5.400694 -0.685573 8.678857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.579741 1.465637 0.000000 4 C 2.986840 2.537124 1.414350 0.000000 5 C 4.366572 3.799025 2.439888 1.379988 0.000000 6 C 5.279318 4.341191 2.876231 2.457280 1.432735 7 O 6.529622 5.635284 4.169901 3.617800 2.352359 8 C 5.025139 3.769470 2.445488 2.792267 2.431376 9 C 3.876043 2.486776 1.413321 2.411223 2.781779 10 H 4.179519 2.654952 2.144189 3.389378 3.868299 11 H 5.980900 4.626030 3.423203 3.877945 3.420390 12 H 5.002130 4.687264 3.429046 2.152899 1.087021 13 H 2.620873 2.778153 2.171216 1.088096 2.126801 14 O 2.381466 1.233576 2.373563 3.662230 4.812825 15 H 1.092371 2.142812 3.467078 4.051485 5.430019 16 H 1.096294 2.196096 2.842392 2.872862 4.181434 17 H 1.097538 2.179034 2.938120 3.064848 4.379007 18 C 8.078217 6.966533 5.555913 5.335366 4.202843 19 C 9.025284 8.050987 6.597708 6.127887 4.838298 20 C 9.552185 8.560323 7.143967 6.735732 5.506732 21 H 10.191935 9.090509 7.711605 7.468360 6.306118 22 H 10.230054 9.342191 7.918477 7.367031 6.090778 23 H 8.810946 7.835024 6.460104 6.091805 4.952108 24 H 9.919292 8.928054 7.482592 7.028728 5.738899 25 H 8.620160 7.799287 6.333903 5.650258 4.291983 26 H 7.869868 6.645397 5.299526 5.308491 4.338241 27 H 7.923937 6.825016 5.452479 5.254552 4.190593 28 Br 10.222232 8.949236 7.662208 7.706428 6.699718 6 7 8 9 10 6 C 0.000000 7 O 1.295003 0.000000 8 C 1.432106 2.417298 0.000000 9 C 2.451208 3.656348 1.380418 0.000000 10 H 3.437443 4.554485 2.144991 1.086717 0.000000 11 H 2.175150 2.697450 1.085759 2.139396 2.469628 12 H 2.157807 2.563781 3.409968 3.868633 4.955223 13 H 3.430765 4.477749 3.880245 3.405826 4.297277 14 O 5.095189 6.375304 4.217981 2.837786 2.497347 15 H 6.270794 7.539822 5.876520 4.625036 4.713535 16 H 5.233291 6.416220 5.186097 4.191307 4.650956 17 H 5.397303 6.598791 5.293339 4.256634 4.659450 18 C 2.890752 1.960306 3.261337 4.633020 5.228948 19 C 3.750432 2.510713 4.470824 5.842484 6.538693 20 C 4.431876 3.314828 5.027638 6.353127 6.982366 21 H 5.102466 4.074278 5.449059 6.766356 7.255587 22 H 5.184405 4.015555 5.943345 7.246868 7.939196 23 H 3.930787 3.008633 4.474408 5.714028 6.345382 24 H 4.656788 3.437023 5.313557 6.686429 7.332792 25 H 3.466448 2.174883 4.490226 5.798820 6.630230 26 H 2.922988 2.330884 2.881312 4.210157 4.657642 27 H 2.969019 2.249716 3.284642 4.565871 5.147566 28 Br 5.333288 4.556279 5.257781 6.499866 6.760552 11 12 13 14 15 11 H 0.000000 12 H 4.311761 0.000000 13 H 4.965912 2.461276 0.000000 14 O 4.862763 5.777800 4.006487 0.000000 15 H 6.762757 6.087582 3.701814 2.465136 0.000000 16 H 6.192342 4.672677 2.300398 3.157043 1.786751 17 H 6.277870 4.895335 2.533544 3.064399 1.781812 18 C 2.819067 4.494204 6.287749 7.464621 9.020780 19 C 4.176031 4.817757 6.962436 8.666428 10.017265 20 C 4.667499 5.512126 7.569601 9.125647 10.502128 21 H 4.885685 6.431316 8.369449 9.533735 11.098170 22 H 5.683568 5.919651 8.107286 9.983735 11.204708 23 H 4.207367 5.036911 6.921230 8.396117 9.730520 24 H 4.926957 5.681966 7.855051 9.513607 10.913925 25 H 4.457576 4.062556 6.370044 8.548019 9.655430 26 H 2.195455 4.824441 6.331286 7.012188 8.743806 27 H 2.908653 4.505690 6.186939 7.316632 8.866981 28 Br 4.418923 7.059227 8.710001 9.194216 11.075911 16 17 18 19 20 16 H 0.000000 17 H 1.766078 0.000000 18 C 8.104491 8.168689 0.000000 19 C 8.903979 9.097077 1.505482 0.000000 20 C 9.324586 9.775742 2.523762 1.526791 0.000000 21 H 10.030097 10.458070 2.844132 2.158991 1.094604 22 H 9.915309 10.430249 3.471201 2.179202 1.097337 23 H 8.529728 9.124262 2.719978 2.169730 1.097575 24 H 9.851439 9.927165 2.110937 1.093154 2.160010 25 H 8.429864 8.619339 2.086736 1.092992 2.172872 26 H 7.916351 8.091754 1.076682 2.264673 2.705370 27 H 8.062622 7.893703 1.076943 2.250203 3.521993 28 Br 10.393367 10.320214 2.603916 3.108765 3.693367 21 22 23 24 25 21 H 0.000000 22 H 1.787421 0.000000 23 H 1.780683 1.768569 0.000000 24 H 2.439296 2.579169 3.068642 0.000000 25 H 3.070482 2.482272 2.566583 1.787856 0.000000 26 H 2.798714 3.778870 2.609659 2.933348 2.938808 27 H 3.817683 4.388967 3.774531 2.530263 2.583497 28 Br 3.189981 4.546243 4.298795 2.741829 4.083170 26 27 28 26 H 0.000000 27 H 1.838727 0.000000 28 Br 2.689852 2.710532 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.065057 0.071284 -0.249383 2 6 0 -4.851270 -0.773880 0.153984 3 6 0 -3.513593 -0.188001 0.029654 4 6 0 -3.274650 1.113579 -0.469528 5 6 0 -1.997246 1.624284 -0.578102 6 6 0 -0.846817 0.868978 -0.179657 7 8 0 0.325843 1.409798 -0.276693 8 6 0 -1.099344 -0.449855 0.318175 9 6 0 -2.383993 -0.946140 0.412677 10 1 0 -2.557828 -1.949938 0.790994 11 1 0 -0.257608 -1.068639 0.613911 12 1 0 -1.823964 2.625008 -0.965578 13 1 0 -4.110892 1.732659 -0.787948 14 8 0 -5.046981 -1.910018 0.592842 15 1 0 -6.969234 -0.469196 0.039786 16 1 0 -6.060708 1.057637 0.229104 17 1 0 -6.081085 0.236438 -1.334306 18 6 0 2.006151 0.403409 -0.195789 19 6 0 2.816479 1.668040 -0.093065 20 6 0 3.143735 2.041596 1.350697 21 1 0 3.846774 1.315607 1.771210 22 1 0 3.580845 3.046248 1.411996 23 1 0 2.232671 2.042798 1.962769 24 1 0 3.740069 1.515325 -0.657553 25 1 0 2.215485 2.445248 -0.572007 26 1 0 1.746487 -0.174263 0.674908 27 1 0 1.805890 -0.037409 -1.157757 28 35 0 4.081595 -1.169015 -0.215620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1065018 0.1491716 0.1356904 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1070.9154916364 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.47D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000781 0.001548 -0.001955 Ang= 0.30 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80835837 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114609 -0.001353099 0.000182255 2 6 -0.000522075 0.004575885 -0.000778087 3 6 0.000762551 -0.001301856 0.000680487 4 6 -0.000506323 -0.000434164 -0.000135833 5 6 0.001028339 0.000748926 0.000799439 6 6 -0.004730410 0.000852633 -0.000485659 7 8 0.000421751 -0.000339544 0.005241680 8 6 0.001228877 -0.001196214 0.000273787 9 6 -0.000537916 -0.000270906 -0.000426807 10 1 0.000043911 0.000051702 -0.000010315 11 1 -0.000070468 0.000240515 -0.000053983 12 1 -0.000035055 0.000065162 -0.000006155 13 1 0.000065031 0.000032238 0.000063512 14 8 0.000413700 -0.001427991 -0.000004355 15 1 -0.000033459 -0.000223149 0.000034243 16 1 -0.000266842 0.000086944 0.000455865 17 1 0.000185387 -0.000031742 -0.000366603 18 6 -0.000987558 -0.000683765 -0.011729760 19 6 -0.000653017 -0.000526191 0.003184907 20 6 -0.000379512 0.001571501 -0.001932783 21 1 -0.000064857 0.000007375 0.000325550 22 1 0.000416196 -0.000161677 0.001583121 23 1 0.000381993 -0.000165272 -0.000087584 24 1 0.001709081 -0.000165845 -0.002899959 25 1 0.003707315 -0.000195041 -0.000262522 26 1 0.000595145 0.000321806 0.000272774 27 1 0.000051058 -0.000271604 0.002014213 28 35 -0.002108235 0.000193372 0.004068574 ------------------------------------------------------------------- Cartesian Forces: Max 0.011729760 RMS 0.001879591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006021360 RMS 0.000809227 Search for a saddle point. Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00889 0.00188 0.00348 0.00999 0.01243 Eigenvalues --- 0.01631 0.01650 0.01770 0.01931 0.01947 Eigenvalues --- 0.02040 0.02079 0.02102 0.02168 0.02174 Eigenvalues --- 0.02558 0.02932 0.03577 0.04300 0.04940 Eigenvalues --- 0.05446 0.05722 0.05728 0.05898 0.06391 Eigenvalues --- 0.06953 0.07251 0.07407 0.08091 0.08425 Eigenvalues --- 0.09523 0.11081 0.12375 0.14510 0.15990 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16089 0.16108 0.20224 Eigenvalues --- 0.22000 0.22920 0.23995 0.24934 0.24994 Eigenvalues --- 0.24999 0.25001 0.25092 0.28569 0.29095 Eigenvalues --- 0.32503 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36668 0.38216 Eigenvalues --- 0.39028 0.42204 0.42453 0.46698 0.49173 Eigenvalues --- 0.70021 0.76734 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 -0.42613 0.38091 -0.29778 -0.29545 -0.28670 D28 D27 D34 R30 A31 1 0.19977 0.19386 0.17298 -0.16506 0.16080 RFO step: Lambda0=8.424708119D-04 Lambda=-1.37313191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05975750 RMS(Int)= 0.00263339 Iteration 2 RMS(Cart)= 0.00271779 RMS(Int)= 0.00020549 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00020538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00014 0.00000 0.00073 0.00073 2.89780 R2 2.06428 -0.00002 0.00000 0.00007 0.00007 2.06435 R3 2.07169 -0.00033 0.00000 -0.00032 -0.00032 2.07137 R4 2.07405 0.00018 0.00000 -0.00003 -0.00003 2.07402 R5 2.76965 0.00057 0.00000 -0.00099 -0.00099 2.76866 R6 2.33112 -0.00057 0.00000 0.00086 0.00086 2.33198 R7 2.67274 -0.00015 0.00000 0.00118 0.00118 2.67392 R8 2.67079 -0.00023 0.00000 0.00118 0.00118 2.67197 R9 2.60780 0.00023 0.00000 -0.00034 -0.00034 2.60746 R10 2.05620 -0.00007 0.00000 0.00014 0.00014 2.05634 R11 2.70748 -0.00085 0.00000 0.00190 0.00190 2.70938 R12 2.05417 -0.00004 0.00000 0.00024 0.00024 2.05441 R13 2.44720 0.00271 0.00000 -0.00303 -0.00303 2.44417 R14 2.70629 -0.00091 0.00000 0.00170 0.00170 2.70799 R15 3.70444 -0.00602 0.00000 0.08094 0.08099 3.78543 R16 4.10993 0.00302 0.00000 0.06749 0.06767 4.17760 R17 2.60861 0.00036 0.00000 -0.00038 -0.00038 2.60823 R18 2.05179 -0.00003 0.00000 0.00080 0.00080 2.05259 R19 2.05360 -0.00003 0.00000 0.00013 0.00013 2.05373 R20 2.84495 0.00050 0.00000 0.00520 0.00495 2.84990 R21 2.03463 -0.00011 0.00000 -0.00022 -0.00022 2.03442 R22 2.03513 0.00015 0.00000 0.00013 0.00013 2.03526 R23 4.92069 0.00203 0.00000 -0.08574 -0.08569 4.83500 R24 2.88522 0.00125 0.00000 -0.00040 -0.00040 2.88482 R25 2.06576 -0.00041 0.00000 -0.00172 -0.00148 2.06429 R26 2.06546 0.00103 0.00000 0.00363 0.00343 2.06888 R27 2.06850 0.00032 0.00000 0.00100 0.00100 2.06950 R28 2.07367 -0.00003 0.00000 0.00000 0.00000 2.07367 R29 2.07412 -0.00028 0.00000 0.00018 0.00018 2.07430 R30 5.18131 0.00248 0.00000 0.07095 0.07084 5.25214 A1 1.88906 0.00000 0.00000 -0.00034 -0.00034 1.88872 A2 1.95846 -0.00063 0.00000 -0.00266 -0.00266 1.95580 A3 1.93329 0.00059 0.00000 0.00324 0.00324 1.93653 A4 1.91018 0.00017 0.00000 -0.00062 -0.00062 1.90956 A5 1.90079 -0.00015 0.00000 0.00054 0.00053 1.90132 A6 1.87142 0.00003 0.00000 -0.00011 -0.00011 1.87131 A7 2.07136 0.00019 0.00000 0.00075 0.00072 2.07208 A8 2.06660 0.00008 0.00000 -0.00106 -0.00109 2.06551 A9 2.14498 -0.00025 0.00000 0.00060 0.00058 2.14556 A10 2.15556 0.00010 0.00000 0.00070 0.00070 2.15626 A11 2.08524 -0.00022 0.00000 -0.00052 -0.00052 2.08472 A12 2.04236 0.00011 0.00000 -0.00017 -0.00017 2.04219 A13 2.12319 -0.00018 0.00000 -0.00003 -0.00003 2.12316 A14 2.09098 0.00015 0.00000 -0.00016 -0.00016 2.09082 A15 2.06897 0.00003 0.00000 0.00022 0.00021 2.06918 A16 2.12503 -0.00018 0.00000 0.00068 0.00068 2.12571 A17 2.11333 0.00007 0.00000 0.00009 0.00008 2.11341 A18 2.04481 0.00011 0.00000 -0.00076 -0.00076 2.04404 A19 2.07842 -0.00083 0.00000 0.00344 0.00342 2.08185 A20 2.02703 0.00064 0.00000 -0.00122 -0.00123 2.02580 A21 2.17768 0.00019 0.00000 -0.00213 -0.00214 2.17554 A22 2.16361 -0.00174 0.00000 0.00593 0.00579 2.16940 A23 1.05328 0.00060 0.00000 -0.01840 -0.01815 1.03513 A24 2.11645 -0.00029 0.00000 0.00070 0.00070 2.11715 A25 2.07466 0.00024 0.00000 -0.00163 -0.00164 2.07302 A26 2.09200 0.00005 0.00000 0.00100 0.00099 2.09299 A27 2.13222 -0.00010 0.00000 0.00001 0.00002 2.13224 A28 2.05103 0.00007 0.00000 -0.00061 -0.00061 2.05042 A29 2.09993 0.00003 0.00000 0.00059 0.00059 2.10052 A30 1.60374 0.00165 0.00000 0.01003 0.00983 1.61356 A31 1.67307 -0.00115 0.00000 -0.05946 -0.05936 1.61371 A32 1.58468 0.00055 0.00000 -0.02256 -0.02250 1.56218 A33 2.12389 -0.00046 0.00000 -0.00231 -0.00309 2.12081 A34 2.10004 0.00013 0.00000 0.00153 0.00089 2.10093 A35 1.64965 0.00001 0.00000 0.02230 0.02224 1.67189 A36 2.04642 0.00014 0.00000 0.01301 0.01153 2.05795 A37 1.44485 -0.00070 0.00000 0.02540 0.02535 1.47020 A38 1.46483 -0.00036 0.00000 0.02412 0.02435 1.48919 A39 1.96646 0.00006 0.00000 0.00196 0.00174 1.96820 A40 1.87777 0.00006 0.00000 0.00555 0.00566 1.88343 A41 1.84571 0.00002 0.00000 0.00309 0.00310 1.84880 A42 1.91919 0.00001 0.00000 -0.00145 -0.00134 1.91785 A43 1.93718 -0.00022 0.00000 -0.00500 -0.00495 1.93224 A44 1.91520 0.00009 0.00000 -0.00385 -0.00397 1.91123 A45 1.91630 -0.00033 0.00000 -0.00474 -0.00475 1.91155 A46 1.94143 0.00032 0.00000 -0.00129 -0.00130 1.94013 A47 1.92803 0.00017 0.00000 0.00197 0.00197 1.92999 A48 1.90702 -0.00052 0.00000 -0.00626 -0.00629 1.90072 A49 1.89613 0.00013 0.00000 0.00487 0.00488 1.90101 A50 1.87391 0.00023 0.00000 0.00574 0.00573 1.87965 A51 1.73025 -0.00003 0.00000 -0.04722 -0.04697 1.68328 A52 1.65058 -0.00228 0.00000 0.01551 0.01530 1.66589 A53 0.81033 -0.00034 0.00000 0.00178 0.00125 0.81158 A54 3.21689 -0.00114 0.00000 -0.01247 -0.01236 3.20453 A55 3.25338 0.00166 0.00000 0.03233 0.03207 3.28545 A56 3.07924 -0.00014 0.00000 -0.00316 -0.00334 3.07591 A57 3.18299 -0.00121 0.00000 -0.02075 -0.02096 3.16203 D1 -3.00522 -0.00072 0.00000 -0.01331 -0.01331 -3.01854 D2 0.11325 0.00053 0.00000 0.00012 0.00011 0.11336 D3 -0.89560 -0.00090 0.00000 -0.01598 -0.01598 -0.91158 D4 2.22288 0.00034 0.00000 -0.00256 -0.00256 2.22032 D5 1.19526 -0.00088 0.00000 -0.01567 -0.01567 1.17959 D6 -1.96945 0.00036 0.00000 -0.00224 -0.00225 -1.97170 D7 -0.02236 0.00056 0.00000 0.00466 0.00466 -0.01770 D8 3.12771 0.00057 0.00000 0.00255 0.00256 3.13026 D9 -3.13973 -0.00075 0.00000 -0.00939 -0.00940 3.13405 D10 0.01033 -0.00073 0.00000 -0.01150 -0.01150 -0.00116 D11 -3.13427 -0.00010 0.00000 -0.00369 -0.00369 -3.13797 D12 -0.00342 0.00001 0.00000 -0.00005 -0.00005 -0.00348 D13 -0.00096 -0.00012 0.00000 -0.00163 -0.00164 -0.00260 D14 3.12989 -0.00001 0.00000 0.00201 0.00200 3.13189 D15 3.14084 0.00007 0.00000 0.00270 0.00270 -3.13965 D16 -0.00080 -0.00004 0.00000 0.00027 0.00028 -0.00052 D17 0.00718 0.00009 0.00000 0.00072 0.00073 0.00791 D18 -3.13445 -0.00002 0.00000 -0.00170 -0.00169 -3.13615 D19 -0.01043 0.00009 0.00000 0.00036 0.00034 -0.01009 D20 3.13870 0.00007 0.00000 0.00012 0.00011 3.13880 D21 -3.14141 -0.00001 0.00000 -0.00324 -0.00325 3.13852 D22 0.00771 -0.00004 0.00000 -0.00348 -0.00348 0.00423 D23 -3.11545 -0.00009 0.00000 -0.00719 -0.00725 -3.12270 D24 0.01503 -0.00002 0.00000 0.00176 0.00180 0.01683 D25 0.01889 -0.00007 0.00000 -0.00696 -0.00702 0.01187 D26 -3.13381 0.00000 0.00000 0.00199 0.00203 -3.13178 D27 -2.87302 -0.00070 0.00000 -0.05471 -0.05470 -2.92773 D28 0.28070 -0.00079 0.00000 -0.06451 -0.06459 0.21611 D29 -0.00886 -0.00001 0.00000 -0.00266 -0.00269 -0.01155 D30 3.12026 0.00010 0.00000 0.00297 0.00294 3.12320 D31 3.12092 0.00006 0.00000 0.00691 0.00694 3.12786 D32 -0.03315 0.00017 0.00000 0.01254 0.01258 -0.02057 D33 3.04288 -0.00057 0.00000 -0.03876 -0.03894 3.00394 D34 -0.11188 -0.00104 0.00000 -0.05720 -0.05696 -0.16884 D35 -2.95605 0.00000 0.00000 -0.01348 -0.01367 -2.96972 D36 -0.82458 -0.00034 0.00000 -0.02054 -0.02105 -0.84563 D37 1.22620 -0.00022 0.00000 -0.01432 -0.01379 1.21241 D38 0.24789 0.00014 0.00000 -0.01032 -0.01034 0.23756 D39 2.37936 -0.00020 0.00000 -0.01738 -0.01771 2.36165 D40 -1.85305 -0.00007 0.00000 -0.01115 -0.01045 -1.86350 D41 -0.34570 0.00000 0.00000 0.01433 0.01433 -0.33137 D42 3.03275 0.00006 0.00000 -0.02256 -0.02238 3.01038 D43 -0.04502 0.00006 0.00000 -0.02167 -0.02120 -0.06622 D44 -0.00205 -0.00003 0.00000 0.00148 0.00149 -0.00056 D45 3.13958 0.00008 0.00000 0.00397 0.00398 -3.13962 D46 -3.13104 -0.00014 0.00000 -0.00419 -0.00419 -3.13523 D47 0.01059 -0.00003 0.00000 -0.00170 -0.00170 0.00889 D48 1.66250 -0.00078 0.00000 0.01457 0.01463 1.67712 D49 -2.50243 -0.00070 0.00000 0.01776 0.01793 -2.48450 D50 -0.45655 -0.00056 0.00000 0.01754 0.01765 -0.43890 D51 -0.04916 -0.00040 0.00000 0.07880 0.07881 0.02964 D52 2.06909 -0.00032 0.00000 0.08200 0.08211 2.15120 D53 -2.16821 -0.00018 0.00000 0.08177 0.08183 -2.08638 D54 -3.01452 0.00083 0.00000 -0.00564 -0.00566 -3.02018 D55 -0.89626 0.00091 0.00000 -0.00244 -0.00236 -0.89862 D56 1.14962 0.00105 0.00000 -0.00267 -0.00264 1.14699 D57 -1.52050 0.00042 0.00000 0.03532 0.03558 -1.48491 D58 0.59776 0.00050 0.00000 0.03852 0.03889 0.63665 D59 2.64364 0.00064 0.00000 0.03829 0.03861 2.68225 D60 -0.29969 -0.00011 0.00000 -0.01193 -0.01183 -0.31152 D61 -2.41870 0.00036 0.00000 -0.00775 -0.00791 -2.42661 D62 1.79575 0.00001 0.00000 -0.01139 -0.01098 1.78477 D63 1.19859 -0.00011 0.00000 -0.12219 -0.12214 1.07645 D64 -2.97156 -0.00078 0.00000 -0.13408 -0.13401 -3.10557 D65 -0.89228 -0.00017 0.00000 -0.12645 -0.12638 -1.01866 D66 -0.89594 -0.00022 0.00000 -0.12952 -0.12955 -1.02549 D67 1.21710 -0.00090 0.00000 -0.14141 -0.14143 1.07567 D68 -2.98680 -0.00029 0.00000 -0.13378 -0.13380 -3.12060 D69 -3.01841 -0.00019 0.00000 -0.12039 -0.12044 -3.13885 D70 -0.90538 -0.00086 0.00000 -0.13227 -0.13231 -1.03769 D71 1.17391 -0.00025 0.00000 -0.12464 -0.12468 1.04923 D72 -0.57004 -0.00043 0.00000 -0.01032 -0.00987 -0.57992 D73 1.57750 -0.00032 0.00000 -0.00526 -0.00492 1.57257 D74 -2.57015 -0.00053 0.00000 -0.01498 -0.01453 -2.58468 D75 0.40978 -0.00063 0.00000 -0.01276 -0.01301 0.39678 D76 -1.72807 -0.00059 0.00000 -0.01421 -0.01422 -1.74229 D77 2.43031 -0.00051 0.00000 -0.00649 -0.00667 2.42363 D78 0.42303 0.00033 0.00000 0.01436 0.01447 0.43750 Item Value Threshold Converged? Maximum Force 0.006021 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.322009 0.001800 NO RMS Displacement 0.059768 0.001200 NO Predicted change in Energy=-3.255450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126638 -0.007813 0.087886 2 6 0 -0.050116 0.110238 1.614867 3 6 0 1.264861 0.066177 2.259418 4 6 0 2.477938 -0.101032 1.550449 5 6 0 3.695526 -0.141167 2.198319 6 6 0 3.798722 -0.003639 3.621713 7 8 0 4.966838 -0.027512 4.176523 8 6 0 2.563365 0.155875 4.330198 9 6 0 1.354266 0.187510 3.665309 10 1 0 0.426703 0.311045 4.218004 11 1 0 2.589137 0.246515 5.412286 12 1 0 4.621905 -0.272616 1.644759 13 1 0 2.461081 -0.208097 0.467690 14 8 0 -1.101902 0.248865 2.245228 15 1 0 -1.160209 0.171273 -0.217091 16 1 0 0.531055 0.711194 -0.414067 17 1 0 0.174113 -1.009822 -0.243897 18 6 0 5.276797 -0.202377 6.147822 19 6 0 6.746993 0.103744 6.009330 20 6 0 7.071255 1.573235 6.266024 21 1 0 6.795636 1.834848 7.293112 22 1 0 8.140560 1.773813 6.122819 23 1 0 6.515147 2.217832 5.573114 24 1 0 7.289499 -0.525792 6.718309 25 1 0 7.017915 -0.179667 4.987136 26 1 0 4.560559 0.568372 6.375742 27 1 0 4.925788 -1.219613 6.103352 28 35 0 5.323045 -0.549963 8.682249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533448 0.000000 3 C 2.580174 1.465111 0.000000 4 C 2.988578 2.537685 1.414975 0.000000 5 C 4.368140 3.799138 2.440258 1.379806 0.000000 6 C 5.281705 4.342114 2.877703 2.458473 1.433742 7 O 6.531526 5.634792 4.169976 3.618880 2.354239 8 C 5.025945 3.769003 2.445872 2.792903 2.432063 9 C 3.876749 2.486477 1.413946 2.412163 2.782370 10 H 4.179203 2.654054 2.144418 3.390166 3.868957 11 H 5.982421 4.626513 3.424443 3.879039 3.421108 12 H 5.004262 4.687777 3.429626 2.152889 1.087146 13 H 2.623101 2.779112 2.171741 1.088170 2.126831 14 O 2.381417 1.234029 2.373845 3.663387 4.813485 15 H 1.092406 2.142919 3.467723 4.053944 5.432309 16 H 1.096124 2.194420 2.846408 2.882600 4.191056 17 H 1.097522 2.181701 2.934977 3.058298 4.372565 18 C 8.121440 7.001529 5.593518 5.383282 4.254731 19 C 9.073189 8.093951 6.642065 6.176438 4.888276 20 C 9.616588 8.630617 7.213760 6.792524 5.557063 21 H 10.160147 9.059861 7.684775 7.440990 6.282694 22 H 10.389474 9.496119 8.069519 7.515777 6.231146 23 H 8.896884 7.950620 6.570823 6.152887 4.990429 24 H 9.961421 8.962120 7.518538 7.073777 5.787477 25 H 8.664689 7.836664 6.371697 5.694593 4.337886 26 H 7.863774 6.643353 5.296975 5.298005 4.324649 27 H 7.948667 6.831883 5.461820 5.288868 4.233896 28 Br 10.190979 8.902506 7.622417 7.691472 6.697558 6 7 8 9 10 6 C 0.000000 7 O 1.293398 0.000000 8 C 1.433005 2.415353 0.000000 9 C 2.452305 3.654894 1.380217 0.000000 10 H 3.438764 4.552929 2.145225 1.086787 0.000000 11 H 2.175276 2.693634 1.086184 2.140168 2.471152 12 H 2.158316 2.566882 3.410686 3.869342 4.956004 13 H 3.432047 4.479606 3.880967 3.406804 4.298030 14 O 5.096527 6.374628 4.217811 2.837808 2.496467 15 H 6.273596 7.542152 5.877336 4.625568 4.712526 16 H 5.241770 6.426147 5.191022 4.194428 4.650494 17 H 5.393805 6.593577 5.290531 4.255380 4.660156 18 C 2.933501 2.003166 3.285547 4.658448 5.245113 19 C 3.795333 2.558391 4.508320 5.880728 6.572510 20 C 4.493149 3.370012 5.106604 6.431790 7.066653 21 H 5.083375 4.065221 5.432305 6.744123 7.234748 22 H 5.316618 4.135862 6.077526 7.389824 8.079084 23 H 4.015205 3.064196 4.627428 5.864864 6.522370 24 H 4.695431 3.479040 5.338922 6.712422 7.351856 25 H 3.501224 2.210693 4.515216 5.827433 6.654055 26 H 2.914149 2.314455 2.888458 4.215663 4.670205 27 H 2.984527 2.266156 3.258387 4.547507 5.112652 28 Br 5.313290 4.549880 5.201384 6.439314 6.681690 11 12 13 14 15 11 H 0.000000 12 H 4.312298 0.000000 13 H 4.967102 2.461466 0.000000 14 O 4.863541 5.778796 4.007905 0.000000 15 H 6.764107 6.090679 3.704941 2.464232 0.000000 16 H 6.196613 4.684197 2.312485 3.154702 1.786250 17 H 6.277192 4.888083 2.525736 3.067288 1.782167 18 C 2.822417 4.550977 6.339731 7.491439 9.060175 19 C 4.202930 4.868996 7.012565 8.706014 10.064627 20 C 4.751677 5.546402 7.618893 9.204415 10.571342 21 H 4.873905 6.408620 8.339568 9.506187 11.066441 22 H 5.801361 6.051597 8.256206 10.138258 11.369560 23 H 4.396080 5.021819 6.956000 8.542312 9.829851 24 H 4.939186 5.737688 7.904732 9.540659 10.953686 25 H 4.469504 4.113512 6.418017 8.580975 9.699941 26 H 2.217734 4.805541 6.317894 7.016174 8.737867 27 H 2.843773 4.568173 6.233670 7.305792 8.883801 28 Br 4.336045 7.077767 8.705555 9.129803 11.034084 16 17 18 19 20 16 H 0.000000 17 H 1.765860 0.000000 18 C 8.149543 8.218481 0.000000 19 C 8.959180 9.140330 1.508100 0.000000 20 C 9.388341 9.829640 2.527222 1.526579 0.000000 21 H 9.995408 10.428003 2.787266 2.155734 1.095134 22 H 10.087844 10.571092 3.479524 2.178082 1.097338 23 H 8.598002 9.190435 2.778707 2.171038 1.097673 24 H 9.903407 9.966711 2.116843 1.092373 2.158265 25 H 8.487990 8.653929 2.092654 1.094807 2.170499 26 H 7.896759 8.096371 1.076567 2.265090 2.706544 27 H 8.094346 7.931583 1.077012 2.253198 3.525549 28 Br 10.358409 10.314992 2.558569 3.098299 3.660922 21 22 23 24 25 21 H 0.000000 22 H 1.783852 0.000000 23 H 1.784306 1.772370 0.000000 24 H 2.479299 2.523311 3.072225 0.000000 25 H 3.070050 2.523131 2.518759 1.786203 0.000000 26 H 2.727839 3.785956 2.680550 2.960010 2.919998 27 H 3.773804 4.392691 3.824035 2.539033 2.589291 28 Br 3.128186 4.459709 4.329956 2.779315 4.082104 26 27 28 26 H 0.000000 27 H 1.845122 0.000000 28 Br 2.674328 2.693873 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.069954 0.085843 -0.173466 2 6 0 -4.845541 -0.775885 0.157745 3 6 0 -3.511814 -0.183475 0.028234 4 6 0 -3.284538 1.143160 -0.408274 5 6 0 -2.010185 1.660278 -0.519982 6 6 0 -0.849349 0.886749 -0.188731 7 8 0 0.321299 1.427035 -0.291457 8 6 0 -1.090935 -0.458067 0.243251 9 6 0 -2.372809 -0.959923 0.342940 10 1 0 -2.538297 -1.981729 0.674050 11 1 0 -0.241515 -1.088954 0.488736 12 1 0 -1.845900 2.680129 -0.858806 13 1 0 -4.128369 1.777939 -0.671175 14 8 0 -5.030337 -1.937080 0.532316 15 1 0 -6.966491 -0.475386 0.099655 16 1 0 -6.059491 1.040352 0.365321 17 1 0 -6.107995 0.318259 -1.245422 18 6 0 2.044941 0.409361 -0.213550 19 6 0 2.863093 1.673965 -0.137600 20 6 0 3.227273 2.056924 1.294586 21 1 0 3.838238 1.265261 1.741027 22 1 0 3.790134 2.998514 1.321922 23 1 0 2.321694 2.191840 1.900070 24 1 0 3.772035 1.521806 -0.724074 25 1 0 2.253517 2.454657 -0.604012 26 1 0 1.745279 -0.121141 0.674014 27 1 0 1.815369 -0.034254 -1.167729 28 35 0 4.040657 -1.191443 -0.184896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0970614 0.1501310 0.1357838 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1071.2118848335 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.49D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000979 -0.000900 0.001805 Ang= -0.26 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80868980 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010222 -0.000640305 0.000188397 2 6 -0.000401464 0.002362083 -0.000195232 3 6 0.000342253 -0.000779222 0.000338512 4 6 -0.000350604 -0.000105752 0.000067709 5 6 0.000552736 0.000751194 0.000213663 6 6 -0.001894290 -0.000243253 0.000726048 7 8 0.001120577 0.000121223 0.001821266 8 6 0.000594356 -0.000503870 0.000391065 9 6 -0.000214868 -0.000034886 -0.000391635 10 1 0.000045202 -0.000053414 0.000013950 11 1 -0.000208127 0.000016034 -0.000159493 12 1 -0.000053831 0.000080341 0.000020378 13 1 0.000000173 -0.000076326 0.000009233 14 8 0.000335871 -0.000668142 -0.000164733 15 1 -0.000037949 -0.000233037 0.000010553 16 1 -0.000129652 0.000124514 0.000141298 17 1 0.000175212 -0.000020720 -0.000117230 18 6 -0.000322594 -0.000167078 -0.005862589 19 6 -0.002491702 -0.000171899 0.000200745 20 6 -0.000355371 0.001322640 -0.001183718 21 1 0.000238084 0.000118511 0.000132163 22 1 0.000058721 0.000027753 0.000726019 23 1 0.000103363 -0.000260151 0.000463064 24 1 0.001298182 -0.000949648 -0.002119894 25 1 0.002953054 -0.000435559 0.000289799 26 1 0.000613899 -0.000445577 0.000529399 27 1 -0.000281167 0.000390995 0.001363386 28 35 -0.001700285 0.000473552 0.002547877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862589 RMS 0.001048057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130295 RMS 0.000490861 Search for a saddle point. Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00695 0.00298 0.00348 0.00996 0.01243 Eigenvalues --- 0.01631 0.01650 0.01771 0.01932 0.01946 Eigenvalues --- 0.02040 0.02079 0.02103 0.02169 0.02174 Eigenvalues --- 0.02543 0.02933 0.03581 0.04290 0.04910 Eigenvalues --- 0.05448 0.05718 0.05723 0.05833 0.06388 Eigenvalues --- 0.06953 0.07251 0.07403 0.08093 0.08428 Eigenvalues --- 0.09541 0.10969 0.12395 0.14522 0.15990 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16089 0.16108 0.20296 Eigenvalues --- 0.21999 0.22920 0.23995 0.24937 0.24999 Eigenvalues --- 0.25000 0.25001 0.25115 0.28567 0.29095 Eigenvalues --- 0.32503 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36666 0.36668 0.38216 Eigenvalues --- 0.39028 0.42204 0.42453 0.46698 0.49173 Eigenvalues --- 0.70019 0.76937 0.89216 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 0.40266 -0.36559 0.29785 0.29194 0.28293 D28 D27 R30 D34 D33 1 -0.21467 -0.21212 0.19118 -0.18785 -0.15791 RFO step: Lambda0=1.310228353D-04 Lambda=-4.46081320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03541243 RMS(Int)= 0.00070304 Iteration 2 RMS(Cart)= 0.00073234 RMS(Int)= 0.00006078 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 -0.00017 0.00000 -0.00015 -0.00015 2.89764 R2 2.06435 0.00000 0.00000 0.00005 0.00005 2.06440 R3 2.07137 -0.00006 0.00000 0.00018 0.00018 2.07155 R4 2.07402 0.00010 0.00000 0.00006 0.00006 2.07408 R5 2.76866 0.00013 0.00000 -0.00098 -0.00098 2.76768 R6 2.33198 -0.00044 0.00000 0.00014 0.00014 2.33211 R7 2.67392 -0.00023 0.00000 0.00006 0.00006 2.67398 R8 2.67197 -0.00027 0.00000 0.00007 0.00007 2.67204 R9 2.60746 0.00007 0.00000 -0.00026 -0.00026 2.60719 R10 2.05634 0.00000 0.00000 0.00019 0.00019 2.05653 R11 2.70938 -0.00036 0.00000 0.00110 0.00110 2.71048 R12 2.05441 -0.00007 0.00000 -0.00008 -0.00008 2.05433 R13 2.44417 0.00065 0.00000 -0.00277 -0.00277 2.44139 R14 2.70799 -0.00022 0.00000 0.00165 0.00165 2.70963 R15 3.78543 -0.00313 0.00000 0.03196 0.03197 3.81740 R16 4.17760 0.00092 0.00000 0.02633 0.02637 4.20398 R17 2.60823 0.00017 0.00000 -0.00015 -0.00015 2.60808 R18 2.05259 -0.00016 0.00000 -0.00017 -0.00017 2.05242 R19 2.05373 -0.00004 0.00000 -0.00001 -0.00001 2.05372 R20 2.84990 -0.00032 0.00000 -0.00307 -0.00313 2.84677 R21 2.03442 -0.00062 0.00000 -0.00239 -0.00239 2.03202 R22 2.03526 -0.00033 0.00000 -0.00146 -0.00146 2.03380 R23 4.83500 0.00094 0.00000 -0.03589 -0.03584 4.79916 R24 2.88482 0.00120 0.00000 0.00443 0.00443 2.88925 R25 2.06429 0.00005 0.00000 0.00045 0.00053 2.06482 R26 2.06888 0.00044 0.00000 0.00191 0.00187 2.07076 R27 2.06950 0.00009 0.00000 0.00029 0.00029 2.06979 R28 2.07367 -0.00003 0.00000 -0.00012 -0.00012 2.07355 R29 2.07430 -0.00050 0.00000 -0.00164 -0.00164 2.07266 R30 5.25214 0.00197 0.00000 0.05607 0.05600 5.30814 A1 1.88872 0.00003 0.00000 0.00015 0.00015 1.88887 A2 1.95580 -0.00021 0.00000 -0.00102 -0.00102 1.95478 A3 1.93653 0.00014 0.00000 0.00072 0.00072 1.93725 A4 1.90956 0.00008 0.00000 0.00014 0.00014 1.90970 A5 1.90132 -0.00006 0.00000 0.00003 0.00003 1.90135 A6 1.87131 0.00003 0.00000 0.00000 0.00000 1.87132 A7 2.07208 -0.00018 0.00000 -0.00109 -0.00113 2.07095 A8 2.06551 0.00011 0.00000 -0.00015 -0.00020 2.06531 A9 2.14556 0.00008 0.00000 0.00139 0.00134 2.14690 A10 2.15626 -0.00015 0.00000 -0.00065 -0.00065 2.15561 A11 2.08472 0.00008 0.00000 0.00071 0.00071 2.08543 A12 2.04219 0.00008 0.00000 -0.00007 -0.00007 2.04212 A13 2.12316 -0.00001 0.00000 0.00033 0.00033 2.12349 A14 2.09082 0.00001 0.00000 -0.00043 -0.00043 2.09039 A15 2.06918 0.00000 0.00000 0.00009 0.00009 2.06927 A16 2.12571 -0.00012 0.00000 0.00017 0.00017 2.12588 A17 2.11341 0.00005 0.00000 0.00015 0.00015 2.11356 A18 2.04404 0.00007 0.00000 -0.00031 -0.00031 2.04373 A19 2.08185 -0.00041 0.00000 0.00150 0.00150 2.08335 A20 2.02580 0.00024 0.00000 -0.00068 -0.00068 2.02512 A21 2.17554 0.00017 0.00000 -0.00082 -0.00082 2.17472 A22 2.16940 -0.00192 0.00000 -0.00665 -0.00667 2.16273 A23 1.03513 0.00058 0.00000 -0.00465 -0.00463 1.03050 A24 2.11715 -0.00019 0.00000 0.00006 0.00006 2.11721 A25 2.07302 0.00031 0.00000 0.00079 0.00079 2.07381 A26 2.09299 -0.00012 0.00000 -0.00087 -0.00087 2.09212 A27 2.13224 0.00000 0.00000 0.00026 0.00025 2.13249 A28 2.05042 0.00004 0.00000 -0.00019 -0.00019 2.05023 A29 2.10052 -0.00003 0.00000 -0.00006 -0.00006 2.10046 A30 1.61356 0.00032 0.00000 0.00087 0.00081 1.61437 A31 1.61371 -0.00021 0.00000 -0.02389 -0.02389 1.58982 A32 1.56218 0.00052 0.00000 -0.00604 -0.00602 1.55616 A33 2.12081 -0.00016 0.00000 -0.00351 -0.00363 2.11717 A34 2.10093 0.00028 0.00000 0.00476 0.00460 2.10553 A35 1.67189 0.00042 0.00000 0.01455 0.01450 1.68638 A36 2.05795 -0.00017 0.00000 0.00136 0.00115 2.05910 A37 1.47020 -0.00069 0.00000 0.00396 0.00394 1.47414 A38 1.48919 -0.00038 0.00000 0.01034 0.01038 1.49957 A39 1.96820 -0.00046 0.00000 -0.00453 -0.00464 1.96356 A40 1.88343 -0.00015 0.00000 0.00232 0.00234 1.88578 A41 1.84880 0.00082 0.00000 0.00949 0.00954 1.85834 A42 1.91785 0.00044 0.00000 0.00427 0.00435 1.92220 A43 1.93224 -0.00026 0.00000 -0.00333 -0.00330 1.92893 A44 1.91123 -0.00039 0.00000 -0.00828 -0.00834 1.90289 A45 1.91155 0.00007 0.00000 -0.00024 -0.00025 1.91130 A46 1.94013 0.00023 0.00000 0.00071 0.00071 1.94083 A47 1.92999 0.00008 0.00000 0.00186 0.00185 1.93185 A48 1.90072 -0.00044 0.00000 -0.00648 -0.00648 1.89424 A49 1.90101 -0.00009 0.00000 -0.00041 -0.00041 1.90059 A50 1.87965 0.00014 0.00000 0.00447 0.00446 1.88410 A51 1.68328 -0.00013 0.00000 -0.02815 -0.02811 1.65518 A52 1.66589 -0.00173 0.00000 0.00059 0.00051 1.66640 A53 0.81158 -0.00037 0.00000 -0.00328 -0.00346 0.80812 A54 3.20453 -0.00133 0.00000 -0.01130 -0.01130 3.19323 A55 3.28545 0.00074 0.00000 0.01542 0.01530 3.30076 A56 3.07591 -0.00011 0.00000 -0.00597 -0.00604 3.06987 A57 3.16203 -0.00063 0.00000 -0.01462 -0.01474 3.14730 D1 -3.01854 -0.00052 0.00000 -0.01793 -0.01792 -3.03646 D2 0.11336 0.00017 0.00000 -0.00123 -0.00123 0.11213 D3 -0.91158 -0.00054 0.00000 -0.01829 -0.01828 -0.92986 D4 2.22032 0.00016 0.00000 -0.00159 -0.00159 2.21873 D5 1.17959 -0.00055 0.00000 -0.01848 -0.01847 1.16112 D6 -1.97170 0.00015 0.00000 -0.00178 -0.00178 -1.97348 D7 -0.01770 0.00033 0.00000 0.00839 0.00839 -0.00931 D8 3.13026 0.00037 0.00000 0.00974 0.00975 3.14002 D9 3.13405 -0.00040 0.00000 -0.00911 -0.00911 3.12494 D10 -0.00116 -0.00036 0.00000 -0.00775 -0.00776 -0.00892 D11 -3.13797 0.00001 0.00000 0.00229 0.00229 -3.13568 D12 -0.00348 0.00001 0.00000 0.00116 0.00116 -0.00232 D13 -0.00260 -0.00002 0.00000 0.00097 0.00096 -0.00164 D14 3.13189 -0.00003 0.00000 -0.00016 -0.00016 3.13172 D15 -3.13965 -0.00004 0.00000 -0.00347 -0.00347 3.14007 D16 -0.00052 -0.00001 0.00000 0.00003 0.00003 -0.00049 D17 0.00791 -0.00001 0.00000 -0.00220 -0.00220 0.00571 D18 -3.13615 0.00002 0.00000 0.00130 0.00130 -3.13484 D19 -0.01009 0.00009 0.00000 0.00308 0.00308 -0.00701 D20 3.13880 0.00003 0.00000 0.00009 0.00008 3.13888 D21 3.13852 0.00009 0.00000 0.00420 0.00419 -3.14047 D22 0.00423 0.00004 0.00000 0.00120 0.00119 0.00542 D23 -3.12270 -0.00005 0.00000 -0.00411 -0.00414 -3.12684 D24 0.01683 -0.00012 0.00000 -0.00568 -0.00565 0.01118 D25 0.01187 0.00001 0.00000 -0.00122 -0.00126 0.01061 D26 -3.13178 -0.00007 0.00000 -0.00279 -0.00277 -3.13455 D27 -2.92773 -0.00078 0.00000 -0.04585 -0.04585 -2.97357 D28 0.21611 -0.00070 0.00000 -0.04414 -0.04419 0.17192 D29 -0.01155 0.00009 0.00000 0.00444 0.00442 -0.00713 D30 3.12320 0.00005 0.00000 0.00102 0.00100 3.12420 D31 3.12786 0.00001 0.00000 0.00278 0.00282 3.13068 D32 -0.02057 -0.00003 0.00000 -0.00064 -0.00060 -0.02117 D33 3.00394 -0.00050 0.00000 -0.03478 -0.03491 2.96904 D34 -0.16884 -0.00076 0.00000 -0.04152 -0.04135 -0.21019 D35 -2.96972 -0.00007 0.00000 -0.01260 -0.01269 -2.98241 D36 -0.84563 -0.00023 0.00000 -0.01789 -0.01795 -0.86358 D37 1.21241 -0.00038 0.00000 -0.01711 -0.01704 1.19536 D38 0.23756 0.00004 0.00000 -0.00664 -0.00665 0.23091 D39 2.36165 -0.00012 0.00000 -0.01192 -0.01191 2.34974 D40 -1.86350 -0.00027 0.00000 -0.01114 -0.01101 -1.87451 D41 -0.33137 0.00012 0.00000 0.01011 0.01011 -0.32127 D42 3.01038 -0.00014 0.00000 -0.01996 -0.01995 2.99043 D43 -0.06622 -0.00012 0.00000 -0.01557 -0.01540 -0.08162 D44 -0.00056 -0.00003 0.00000 -0.00061 -0.00060 -0.00116 D45 -3.13962 -0.00006 0.00000 -0.00420 -0.00420 3.13937 D46 -3.13523 0.00001 0.00000 0.00284 0.00285 -3.13238 D47 0.00889 -0.00002 0.00000 -0.00075 -0.00075 0.00814 D48 1.67712 -0.00039 0.00000 0.00989 0.00992 1.68704 D49 -2.48450 -0.00024 0.00000 0.01398 0.01404 -2.47046 D50 -0.43890 -0.00035 0.00000 0.01036 0.01041 -0.42849 D51 0.02964 -0.00032 0.00000 0.03778 0.03777 0.06742 D52 2.15120 -0.00017 0.00000 0.04187 0.04190 2.19311 D53 -2.08638 -0.00028 0.00000 0.03825 0.03827 -2.04811 D54 -3.02018 0.00042 0.00000 0.00364 0.00363 -3.01655 D55 -0.89862 0.00057 0.00000 0.00772 0.00775 -0.89087 D56 1.14699 0.00046 0.00000 0.00411 0.00412 1.15110 D57 -1.48491 0.00024 0.00000 0.02451 0.02465 -1.46026 D58 0.63665 0.00039 0.00000 0.02860 0.02878 0.66543 D59 2.68225 0.00028 0.00000 0.02498 0.02515 2.70740 D60 -0.31152 -0.00019 0.00000 -0.00985 -0.00981 -0.32134 D61 -2.42661 0.00004 0.00000 -0.00573 -0.00569 -2.43230 D62 1.78477 0.00005 0.00000 -0.00486 -0.00470 1.78006 D63 1.07645 -0.00020 0.00000 -0.03339 -0.03339 1.04306 D64 -3.10557 -0.00055 0.00000 -0.04118 -0.04118 3.13643 D65 -1.01866 -0.00018 0.00000 -0.03389 -0.03389 -1.05254 D66 -1.02549 0.00000 0.00000 -0.03631 -0.03632 -1.06181 D67 1.07567 -0.00036 0.00000 -0.04410 -0.04410 1.03156 D68 -3.12060 0.00002 0.00000 -0.03681 -0.03681 3.12577 D69 -3.13885 0.00037 0.00000 -0.02661 -0.02660 3.11774 D70 -1.03769 0.00001 0.00000 -0.03439 -0.03439 -1.07207 D71 1.04923 0.00038 0.00000 -0.02710 -0.02709 1.02214 D72 -0.57992 -0.00019 0.00000 -0.01043 -0.01019 -0.59011 D73 1.57257 -0.00058 0.00000 -0.01186 -0.01167 1.56090 D74 -2.58468 -0.00088 0.00000 -0.01859 -0.01837 -2.60305 D75 0.39678 -0.00021 0.00000 -0.00835 -0.00843 0.38835 D76 -1.74229 -0.00001 0.00000 -0.00689 -0.00687 -1.74916 D77 2.42363 -0.00014 0.00000 -0.00463 -0.00474 2.41890 D78 0.43750 0.00018 0.00000 0.01152 0.01152 0.44902 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.195183 0.001800 NO RMS Displacement 0.035634 0.001200 NO Predicted change in Energy=-1.606597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132599 -0.002005 0.091374 2 6 0 -0.054691 0.098886 1.619433 3 6 0 1.262014 0.060575 2.259633 4 6 0 2.474950 -0.076124 1.543847 5 6 0 3.695012 -0.114737 2.186837 6 6 0 3.801313 -0.010074 3.613383 7 8 0 4.969178 -0.035346 4.165231 8 6 0 2.565526 0.122250 4.328450 9 6 0 1.354375 0.154188 3.667488 10 1 0 0.426887 0.252919 4.225262 11 1 0 2.592217 0.188483 5.412191 12 1 0 4.621141 -0.222551 1.627853 13 1 0 2.455587 -0.161287 0.459089 14 8 0 -1.108107 0.201298 2.254125 15 1 0 -1.171710 0.151800 -0.208631 16 1 0 0.503212 0.742145 -0.402263 17 1 0 0.195514 -0.990535 -0.254713 18 6 0 5.271621 -0.179843 6.157311 19 6 0 6.747307 0.089782 6.019373 20 6 0 7.099433 1.557327 6.264180 21 1 0 6.794547 1.842660 7.276741 22 1 0 8.178581 1.728597 6.163607 23 1 0 6.585773 2.204552 5.542909 24 1 0 7.275972 -0.547789 6.732050 25 1 0 7.023590 -0.206860 5.001316 26 1 0 4.573008 0.616491 6.341882 27 1 0 4.892746 -1.186696 6.125826 28 35 0 5.257444 -0.446676 8.682820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533367 0.000000 3 C 2.578801 1.464595 0.000000 4 C 2.985713 2.536814 1.415008 0.000000 5 C 4.365121 3.798402 2.440392 1.379666 0.000000 6 C 5.280178 4.342404 2.878483 2.458980 1.434325 7 O 6.528825 5.633681 4.169360 3.618631 2.354537 8 C 5.024752 3.768933 2.446007 2.793129 2.432778 9 C 3.876090 2.486574 1.413983 2.412173 2.782666 10 H 4.179359 2.654428 2.144325 3.390106 3.869237 11 H 5.980970 4.625923 3.424094 3.879157 3.422136 12 H 5.000745 4.686875 3.429728 2.152820 1.087107 13 H 2.619025 2.777694 2.171589 1.088268 2.126841 14 O 2.381269 1.234102 2.374302 3.663298 4.813976 15 H 1.092433 2.142977 3.467516 4.052315 5.430865 16 H 1.096218 2.193694 2.850616 2.888712 4.198246 17 H 1.097554 2.182170 2.926464 3.044141 4.355993 18 C 8.126057 7.002829 5.597020 5.395941 4.272540 19 C 9.081999 8.101032 6.650182 6.189579 4.903740 20 C 9.635214 8.653451 7.235476 6.807022 5.568717 21 H 10.149761 9.053063 7.678288 7.430123 6.272611 22 H 10.437563 9.544226 8.115553 7.558480 6.270166 23 H 8.928866 7.995202 6.612030 6.171940 4.999882 24 H 9.964105 8.960785 7.519329 7.084471 5.802566 25 H 8.681045 7.850648 6.386243 5.715008 4.359956 26 H 7.848193 6.632122 5.285497 5.282301 4.309290 27 H 7.941801 6.814501 5.448426 5.298456 4.254327 28 Br 10.152007 8.854821 7.581430 7.671018 6.689482 6 7 8 9 10 6 C 0.000000 7 O 1.291930 0.000000 8 C 1.433876 2.414336 0.000000 9 C 2.453042 3.653830 1.380137 0.000000 10 H 3.439523 4.551825 2.145111 1.086782 0.000000 11 H 2.176477 2.693502 1.086092 2.139491 2.470144 12 H 2.158609 2.567968 3.411402 3.869600 4.956246 13 H 3.432698 4.479899 3.881293 3.406760 4.297819 14 O 5.098497 6.375086 4.219556 2.839653 2.498850 15 H 6.274149 7.541631 5.878172 4.626598 4.714355 16 H 5.250592 6.435165 5.197793 4.199171 4.653940 17 H 5.378221 6.575421 5.278317 4.247000 4.655093 18 C 2.943161 2.020082 3.280082 4.653559 5.233693 19 C 3.804949 2.572011 4.510827 5.883810 6.572150 20 C 4.512324 3.388242 5.134473 6.458893 7.097996 21 H 5.080577 4.066986 5.434781 6.743376 7.237810 22 H 5.356034 4.171963 6.120011 7.434996 8.125489 23 H 4.047327 3.086830 4.687566 5.923573 6.593705 24 H 4.699838 3.488905 5.330529 6.704448 7.337240 25 H 3.513994 2.224650 4.520553 5.835191 6.658090 26 H 2.903930 2.306437 2.885857 4.210192 4.669325 27 H 2.981281 2.274946 3.218672 4.512368 5.062463 28 Br 5.292460 4.545426 5.150790 6.383459 6.610109 11 12 13 14 15 11 H 0.000000 12 H 4.313548 0.000000 13 H 4.967316 2.461583 0.000000 14 O 4.864766 5.778940 4.006687 0.000000 15 H 6.764772 6.088508 3.701507 2.464074 0.000000 16 H 6.203093 4.691412 2.317300 3.153611 1.786439 17 H 6.264829 4.870321 2.510995 3.068251 1.782233 18 C 2.805365 4.576127 6.356109 7.488729 9.063758 19 C 4.200379 4.889129 7.028418 8.711892 10.074855 20 C 4.786921 5.550263 7.630074 9.234884 10.596442 21 H 4.885941 6.395211 8.326029 9.506455 11.061241 22 H 5.843290 6.085674 8.298545 10.191137 11.424520 23 H 4.475501 5.007821 6.964256 8.603773 9.872818 24 H 4.921553 5.762528 7.920577 9.534450 10.955629 25 H 4.467906 4.141529 6.442093 8.592913 9.717774 26 H 2.229585 4.788359 6.300450 7.011221 8.725076 27 H 2.773594 4.608156 6.253249 7.275083 8.870994 28 Br 4.266600 7.087148 8.692618 9.070184 10.988635 16 17 18 19 20 16 H 0.000000 17 H 1.765963 0.000000 18 C 8.161850 8.218159 0.000000 19 C 8.980629 9.135493 1.506444 0.000000 20 C 9.413613 9.831158 2.523901 1.528925 0.000000 21 H 9.987950 10.406586 2.768202 2.157727 1.095286 22 H 10.148647 10.598013 3.477442 2.180611 1.097273 23 H 8.630252 9.200892 2.791025 2.173790 1.096804 24 H 9.921322 9.957096 2.117341 1.092654 2.163697 25 H 8.521421 8.652318 2.099155 1.095796 2.170929 26 H 7.877978 8.078370 1.075301 2.260311 2.697041 27 H 8.099653 7.925512 1.076239 2.253913 3.523957 28 Br 10.322536 10.285836 2.539605 3.098617 3.641260 21 22 23 24 25 21 H 0.000000 22 H 1.779783 0.000000 23 H 1.783459 1.774496 0.000000 24 H 2.498541 2.513915 3.076656 0.000000 25 H 3.070921 2.535926 2.509963 1.781957 0.000000 26 H 2.704197 3.777395 2.685426 2.968803 2.912109 27 H 3.757453 4.392844 3.834931 2.540763 2.600981 28 Br 3.095286 4.428463 4.318854 2.808946 4.090264 26 27 28 26 H 0.000000 27 H 1.844016 0.000000 28 Br 2.660595 2.686792 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.061641 0.087636 -0.126309 2 6 0 -4.831412 -0.781439 0.160846 3 6 0 -3.501775 -0.180956 0.032303 4 6 0 -3.285606 1.162685 -0.355188 5 6 0 -2.014982 1.687666 -0.470897 6 6 0 -0.845410 0.903863 -0.196961 7 8 0 0.321405 1.447980 -0.304490 8 6 0 -1.076527 -0.457569 0.189157 9 6 0 -2.355305 -0.965845 0.294797 10 1 0 -2.512424 -2.000818 0.586755 11 1 0 -0.222005 -1.096711 0.391361 12 1 0 -1.859505 2.720677 -0.771757 13 1 0 -4.135953 1.804555 -0.577093 14 8 0 -5.008778 -1.959462 0.483042 15 1 0 -6.954236 -0.490662 0.123201 16 1 0 -6.053928 1.015809 0.456896 17 1 0 -6.104894 0.370125 -1.186004 18 6 0 2.057090 0.417317 -0.227927 19 6 0 2.879864 1.678152 -0.175851 20 6 0 3.267150 2.065645 1.251549 21 1 0 3.852942 1.258107 1.703635 22 1 0 3.869507 2.982713 1.264216 23 1 0 2.372704 2.240244 1.861845 24 1 0 3.776992 1.522104 -0.779758 25 1 0 2.271906 2.465193 -0.635985 26 1 0 1.744091 -0.083114 0.670891 27 1 0 1.810097 -0.037841 -1.171388 28 35 0 4.007286 -1.208041 -0.160524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0879728 0.1514239 0.1363258 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1072.2965079310 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.50D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000828 -0.000517 0.000949 Ang= -0.16 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80893881 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007277 -0.000007554 0.000006622 2 6 -0.000376158 0.000103829 -0.000059767 3 6 0.000189165 -0.000160727 0.000226401 4 6 -0.000157829 -0.000135419 -0.000011927 5 6 0.000254831 0.000475565 0.000181856 6 6 -0.001664460 0.000317439 0.000593346 7 8 0.001454814 -0.000040425 0.001134352 8 6 0.000370354 -0.000684218 0.000177377 9 6 -0.000112110 -0.000162150 -0.000284511 10 1 0.000021884 0.000054735 0.000040011 11 1 -0.000136916 0.000059546 -0.000086915 12 1 -0.000010460 0.000042901 -0.000003876 13 1 0.000052302 0.000035117 0.000027445 14 8 0.000272266 0.000171854 -0.000091538 15 1 -0.000020164 -0.000154871 -0.000017640 16 1 -0.000155502 0.000087346 -0.000020234 17 1 0.000154995 0.000043866 0.000022753 18 6 -0.000594040 -0.000337660 -0.004414033 19 6 -0.001306723 0.000882152 -0.000198635 20 6 0.000442823 0.000162824 0.000061961 21 1 0.000041529 -0.000114962 0.000057635 22 1 0.000029086 0.000087057 0.000013089 23 1 -0.000110091 -0.000216914 0.000052046 24 1 0.001128993 -0.000520489 -0.001441120 25 1 0.001805556 -0.000395901 0.000585566 26 1 0.000012180 0.000021203 0.000535974 27 1 -0.000335930 -0.000064405 0.001009529 28 35 -0.001243118 0.000450261 0.001904233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414033 RMS 0.000733788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002057401 RMS 0.000331436 Search for a saddle point. Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00411 0.00324 0.00358 0.00988 0.01243 Eigenvalues --- 0.01633 0.01653 0.01773 0.01931 0.01947 Eigenvalues --- 0.02042 0.02078 0.02089 0.02169 0.02176 Eigenvalues --- 0.02569 0.02932 0.03571 0.04215 0.04754 Eigenvalues --- 0.05441 0.05506 0.05723 0.05738 0.06372 Eigenvalues --- 0.06953 0.07251 0.07392 0.08085 0.08425 Eigenvalues --- 0.09512 0.10699 0.12370 0.14442 0.15988 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16090 0.16107 0.20202 Eigenvalues --- 0.21999 0.22919 0.23995 0.24921 0.24999 Eigenvalues --- 0.24999 0.25002 0.25125 0.28568 0.29095 Eigenvalues --- 0.32490 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36667 0.36669 0.38215 Eigenvalues --- 0.39029 0.42202 0.42452 0.46698 0.49172 Eigenvalues --- 0.69997 0.77043 0.89214 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 0.33944 -0.31199 0.27249 0.26741 0.25776 D28 D27 R30 D34 D33 1 -0.24087 -0.22604 0.22036 -0.21967 -0.17213 RFO step: Lambda0=3.700740535D-07 Lambda=-3.56653904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03333527 RMS(Int)= 0.00082256 Iteration 2 RMS(Cart)= 0.00087973 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89764 0.00000 0.00000 0.00009 0.00009 2.89773 R2 2.06440 0.00000 0.00000 0.00004 0.00004 2.06444 R3 2.07155 -0.00002 0.00000 -0.00010 -0.00010 2.07145 R4 2.07408 0.00000 0.00000 0.00001 0.00001 2.07409 R5 2.76768 0.00020 0.00000 0.00061 0.00061 2.76830 R6 2.33211 -0.00026 0.00000 -0.00036 -0.00036 2.33175 R7 2.67398 -0.00007 0.00000 -0.00016 -0.00016 2.67382 R8 2.67204 -0.00013 0.00000 -0.00036 -0.00036 2.67168 R9 2.60719 0.00006 0.00000 0.00009 0.00009 2.60728 R10 2.05653 -0.00003 0.00000 -0.00011 -0.00011 2.05642 R11 2.71048 -0.00019 0.00000 -0.00039 -0.00039 2.71010 R12 2.05433 -0.00001 0.00000 -0.00005 -0.00005 2.05428 R13 2.44139 0.00091 0.00000 0.00126 0.00126 2.44266 R14 2.70963 -0.00019 0.00000 -0.00025 -0.00025 2.70938 R15 3.81740 -0.00206 0.00000 -0.02764 -0.02767 3.78973 R16 4.20398 0.00059 0.00000 0.01803 0.01805 4.22203 R17 2.60808 0.00014 0.00000 0.00042 0.00042 2.60850 R18 2.05242 -0.00009 0.00000 -0.00039 -0.00039 2.05202 R19 2.05372 0.00001 0.00000 0.00005 0.00005 2.05377 R20 2.84677 0.00044 0.00000 0.00165 0.00164 2.84841 R21 2.03202 0.00010 0.00000 -0.00010 -0.00010 2.03192 R22 2.03380 0.00015 0.00000 0.00040 0.00040 2.03420 R23 4.79916 0.00075 0.00000 0.02103 0.02104 4.82019 R24 2.88925 0.00005 0.00000 0.00012 0.00012 2.88937 R25 2.06482 0.00002 0.00000 0.00043 0.00042 2.06524 R26 2.07076 -0.00001 0.00000 0.00060 0.00062 2.07138 R27 2.06979 0.00001 0.00000 0.00024 0.00024 2.07003 R28 2.07355 0.00004 0.00000 0.00027 0.00027 2.07381 R29 2.07266 -0.00011 0.00000 -0.00077 -0.00077 2.07189 R30 5.30814 0.00152 0.00000 0.03777 0.03777 5.34591 A1 1.88887 0.00004 0.00000 0.00040 0.00040 1.88927 A2 1.95478 0.00005 0.00000 0.00069 0.00069 1.95547 A3 1.93725 -0.00007 0.00000 -0.00085 -0.00085 1.93640 A4 1.90970 -0.00003 0.00000 -0.00004 -0.00004 1.90966 A5 1.90135 0.00000 0.00000 -0.00030 -0.00030 1.90105 A6 1.87132 0.00001 0.00000 0.00008 0.00008 1.87139 A7 2.07095 0.00010 0.00000 0.00054 0.00054 2.07149 A8 2.06531 0.00003 0.00000 0.00005 0.00004 2.06536 A9 2.14690 -0.00013 0.00000 -0.00058 -0.00058 2.14632 A10 2.15561 0.00007 0.00000 0.00038 0.00038 2.15599 A11 2.08543 -0.00003 0.00000 -0.00008 -0.00008 2.08535 A12 2.04212 -0.00004 0.00000 -0.00031 -0.00031 2.04181 A13 2.12349 -0.00002 0.00000 -0.00012 -0.00012 2.12337 A14 2.09039 0.00006 0.00000 0.00051 0.00051 2.09091 A15 2.06927 -0.00004 0.00000 -0.00038 -0.00038 2.06889 A16 2.12588 0.00002 0.00000 0.00024 0.00025 2.12613 A17 2.11356 -0.00002 0.00000 -0.00014 -0.00014 2.11342 A18 2.04373 0.00000 0.00000 -0.00011 -0.00011 2.04362 A19 2.08335 -0.00034 0.00000 -0.00182 -0.00183 2.08152 A20 2.02512 0.00007 0.00000 0.00018 0.00017 2.02529 A21 2.17472 0.00026 0.00000 0.00166 0.00166 2.17637 A22 2.16273 -0.00145 0.00000 -0.01368 -0.01366 2.14907 A23 1.03050 0.00043 0.00000 0.00341 0.00336 1.03386 A24 2.11721 -0.00009 0.00000 -0.00065 -0.00065 2.11656 A25 2.07381 0.00019 0.00000 0.00204 0.00204 2.07584 A26 2.09212 -0.00009 0.00000 -0.00139 -0.00139 2.09073 A27 2.13249 0.00007 0.00000 0.00065 0.00065 2.13314 A28 2.05023 0.00002 0.00000 0.00018 0.00018 2.05041 A29 2.10046 -0.00008 0.00000 -0.00083 -0.00083 2.09963 A30 1.61437 0.00011 0.00000 0.00705 0.00704 1.62142 A31 1.58982 -0.00005 0.00000 -0.00089 -0.00085 1.58897 A32 1.55616 0.00043 0.00000 0.01100 0.01093 1.56709 A33 2.11717 -0.00003 0.00000 -0.00495 -0.00498 2.11220 A34 2.10553 0.00015 0.00000 0.00549 0.00541 2.11093 A35 1.68638 0.00013 0.00000 -0.00026 -0.00029 1.68609 A36 2.05910 -0.00015 0.00000 -0.00151 -0.00156 2.05754 A37 1.47414 -0.00046 0.00000 -0.01344 -0.01347 1.46067 A38 1.49957 -0.00017 0.00000 -0.00361 -0.00358 1.49599 A39 1.96356 0.00001 0.00000 -0.00395 -0.00392 1.95964 A40 1.88578 -0.00005 0.00000 0.00291 0.00287 1.88864 A41 1.85834 0.00041 0.00000 0.00604 0.00605 1.86439 A42 1.92220 0.00003 0.00000 0.00065 0.00067 1.92287 A43 1.92893 -0.00021 0.00000 -0.00253 -0.00255 1.92638 A44 1.90289 -0.00019 0.00000 -0.00291 -0.00291 1.89998 A45 1.91130 -0.00014 0.00000 -0.00379 -0.00379 1.90751 A46 1.94083 0.00021 0.00000 0.00239 0.00240 1.94323 A47 1.93185 -0.00029 0.00000 -0.00302 -0.00302 1.92883 A48 1.89424 -0.00002 0.00000 -0.00205 -0.00205 1.89220 A49 1.90059 0.00016 0.00000 0.00268 0.00267 1.90327 A50 1.88410 0.00008 0.00000 0.00392 0.00392 1.88802 A51 1.65518 -0.00011 0.00000 -0.00899 -0.00901 1.64617 A52 1.66640 -0.00094 0.00000 -0.01249 -0.01251 1.65389 A53 0.80812 -0.00014 0.00000 -0.00411 -0.00411 0.80401 A54 3.19323 -0.00102 0.00000 -0.01027 -0.01029 3.18293 A55 3.30076 0.00024 0.00000 0.00680 0.00676 3.30751 A56 3.06987 -0.00013 0.00000 -0.00942 -0.00942 3.06045 A57 3.14730 -0.00046 0.00000 -0.01348 -0.01347 3.13382 D1 -3.03646 -0.00019 0.00000 -0.00822 -0.00822 -3.04468 D2 0.11213 -0.00014 0.00000 -0.00929 -0.00929 0.10284 D3 -0.92986 -0.00018 0.00000 -0.00758 -0.00758 -0.93744 D4 2.21873 -0.00013 0.00000 -0.00865 -0.00865 2.21008 D5 1.16112 -0.00018 0.00000 -0.00760 -0.00760 1.15352 D6 -1.97348 -0.00013 0.00000 -0.00867 -0.00867 -1.98215 D7 -0.00931 0.00004 0.00000 -0.00187 -0.00187 -0.01118 D8 3.14002 0.00004 0.00000 0.00028 0.00028 3.14029 D9 3.12494 -0.00001 0.00000 -0.00074 -0.00074 3.12420 D10 -0.00892 -0.00001 0.00000 0.00140 0.00141 -0.00751 D11 -3.13568 -0.00002 0.00000 0.00003 0.00003 -3.13565 D12 -0.00232 0.00002 0.00000 0.00169 0.00169 -0.00062 D13 -0.00164 -0.00002 0.00000 -0.00207 -0.00207 -0.00371 D14 3.13172 0.00002 0.00000 -0.00040 -0.00041 3.13132 D15 3.14007 0.00001 0.00000 0.00002 0.00002 3.14009 D16 -0.00049 -0.00002 0.00000 -0.00156 -0.00156 -0.00205 D17 0.00571 0.00002 0.00000 0.00203 0.00203 0.00774 D18 -3.13484 -0.00002 0.00000 0.00044 0.00045 -3.13440 D19 -0.00701 0.00003 0.00000 0.00067 0.00066 -0.00635 D20 3.13888 0.00003 0.00000 0.00108 0.00108 3.13996 D21 -3.14047 -0.00002 0.00000 -0.00098 -0.00099 -3.14146 D22 0.00542 -0.00002 0.00000 -0.00057 -0.00057 0.00485 D23 -3.12684 -0.00006 0.00000 -0.00647 -0.00648 -3.13332 D24 0.01118 -0.00002 0.00000 0.00083 0.00084 0.01202 D25 0.01061 -0.00006 0.00000 -0.00686 -0.00688 0.00374 D26 -3.13455 -0.00002 0.00000 0.00043 0.00044 -3.13411 D27 -2.97357 -0.00059 0.00000 -0.02536 -0.02535 -2.99893 D28 0.17192 -0.00064 0.00000 -0.03331 -0.03335 0.13857 D29 -0.00713 0.00001 0.00000 -0.00087 -0.00089 -0.00802 D30 3.12420 0.00002 0.00000 -0.00196 -0.00198 3.12223 D31 3.13068 0.00005 0.00000 0.00684 0.00687 3.13755 D32 -0.02117 0.00007 0.00000 0.00576 0.00578 -0.01539 D33 2.96904 -0.00048 0.00000 -0.01967 -0.01975 2.94928 D34 -0.21019 -0.00078 0.00000 -0.03692 -0.03681 -0.24701 D35 -2.98241 -0.00015 0.00000 -0.01339 -0.01337 -2.99578 D36 -0.86358 -0.00017 0.00000 -0.01806 -0.01806 -0.88164 D37 1.19536 -0.00031 0.00000 -0.01942 -0.01945 1.17591 D38 0.23091 -0.00002 0.00000 -0.00397 -0.00396 0.22695 D39 2.34974 -0.00004 0.00000 -0.00864 -0.00865 2.34109 D40 -1.87451 -0.00019 0.00000 -0.01000 -0.01003 -1.88454 D41 -0.32127 0.00001 0.00000 0.00603 0.00598 -0.31528 D42 2.99043 -0.00017 0.00000 -0.01735 -0.01743 2.97300 D43 -0.08162 -0.00010 0.00000 -0.00928 -0.00926 -0.09088 D44 -0.00116 -0.00001 0.00000 -0.00057 -0.00057 -0.00172 D45 3.13937 0.00003 0.00000 0.00106 0.00106 3.14043 D46 -3.13238 -0.00002 0.00000 0.00051 0.00051 -3.13187 D47 0.00814 0.00001 0.00000 0.00214 0.00214 0.01028 D48 1.68704 -0.00018 0.00000 0.00267 0.00268 1.68972 D49 -2.47046 -0.00017 0.00000 0.00296 0.00298 -2.46748 D50 -0.42849 -0.00020 0.00000 0.00415 0.00417 -0.42432 D51 0.06742 -0.00018 0.00000 -0.00024 -0.00022 0.06720 D52 2.19311 -0.00018 0.00000 0.00006 0.00007 2.19318 D53 -2.04811 -0.00021 0.00000 0.00124 0.00127 -2.04684 D54 -3.01655 0.00039 0.00000 0.01991 0.01993 -2.99662 D55 -0.89087 0.00040 0.00000 0.02021 0.02023 -0.87064 D56 1.15110 0.00037 0.00000 0.02139 0.02143 1.17253 D57 -1.46026 0.00028 0.00000 0.01614 0.01616 -1.44410 D58 0.66543 0.00029 0.00000 0.01644 0.01645 0.68188 D59 2.70740 0.00026 0.00000 0.01762 0.01765 2.72505 D60 -0.32134 -0.00008 0.00000 -0.00567 -0.00562 -0.32696 D61 -2.43230 -0.00001 0.00000 0.00035 0.00036 -2.43194 D62 1.78006 0.00005 0.00000 -0.00047 -0.00050 1.77956 D63 1.04306 -0.00013 0.00000 -0.05597 -0.05599 0.98707 D64 3.13643 -0.00011 0.00000 -0.05947 -0.05949 3.07694 D65 -1.05254 -0.00005 0.00000 -0.05497 -0.05499 -1.10753 D66 -1.06181 -0.00009 0.00000 -0.05748 -0.05747 -1.11928 D67 1.03156 -0.00008 0.00000 -0.06099 -0.06097 0.97059 D68 3.12577 -0.00002 0.00000 -0.05648 -0.05647 3.06930 D69 3.11774 0.00025 0.00000 -0.05264 -0.05263 3.06511 D70 -1.07207 0.00027 0.00000 -0.05614 -0.05614 -1.12821 D71 1.02214 0.00033 0.00000 -0.05164 -0.05163 0.97050 D72 -0.59011 -0.00014 0.00000 -0.01171 -0.01167 -0.60178 D73 1.56090 -0.00014 0.00000 -0.01428 -0.01424 1.54666 D74 -2.60305 -0.00050 0.00000 -0.01887 -0.01882 -2.62187 D75 0.38835 -0.00014 0.00000 -0.00905 -0.00897 0.37939 D76 -1.74916 -0.00029 0.00000 -0.00656 -0.00649 -1.75565 D77 2.41890 -0.00007 0.00000 -0.00389 -0.00385 2.41504 D78 0.44902 0.00017 0.00000 0.00803 0.00799 0.45701 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.156214 0.001800 NO RMS Displacement 0.033481 0.001200 NO Predicted change in Energy=-1.855061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137685 0.004042 0.099363 2 6 0 -0.055315 0.082888 1.628530 3 6 0 1.264122 0.051840 2.264228 4 6 0 2.476477 -0.060679 1.543430 5 6 0 3.698719 -0.093197 2.182707 6 6 0 3.807966 -0.007167 3.610070 7 8 0 4.978938 -0.033219 4.156838 8 6 0 2.572972 0.098839 4.330609 9 6 0 1.359670 0.125096 3.672885 10 1 0 0.432896 0.204768 4.234925 11 1 0 2.599960 0.148454 5.415022 12 1 0 4.624492 -0.181385 1.619759 13 1 0 2.455664 -0.130024 0.457629 14 8 0 -1.107312 0.163380 2.268342 15 1 0 -1.180980 0.140580 -0.194493 16 1 0 0.480532 0.768224 -0.385823 17 1 0 0.209130 -0.972406 -0.262452 18 6 0 5.260893 -0.160198 6.138291 19 6 0 6.744386 0.078931 6.019712 20 6 0 7.116662 1.542328 6.259879 21 1 0 6.748994 1.852478 7.244033 22 1 0 8.204204 1.687025 6.234712 23 1 0 6.668438 2.183808 5.491972 24 1 0 7.252742 -0.562945 6.743554 25 1 0 7.035305 -0.227814 5.008392 26 1 0 4.580027 0.654697 6.307178 27 1 0 4.858502 -1.158554 6.127531 28 35 0 5.199440 -0.368362 8.679777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533412 0.000000 3 C 2.579533 1.464920 0.000000 4 C 2.987199 2.537286 1.414925 0.000000 5 C 4.366666 3.798800 2.440275 1.379713 0.000000 6 C 5.281416 4.342758 2.878526 2.459010 1.434121 7 O 6.530262 5.634671 4.170019 3.618421 2.353668 8 C 5.025941 3.769532 2.446472 2.793407 2.432625 9 C 3.876440 2.486634 1.413793 2.411710 2.781983 10 H 4.179560 2.654524 2.144288 3.389812 3.868589 11 H 5.980951 4.625181 3.423638 3.879202 3.422502 12 H 5.002431 4.687270 3.429550 2.152758 1.087080 13 H 2.621409 2.778732 2.171784 1.088213 2.126602 14 O 2.381183 1.233911 2.374060 3.663228 4.813636 15 H 1.092455 2.143330 3.468675 4.054364 5.432972 16 H 1.096162 2.194183 2.854819 2.897049 4.206675 17 H 1.097562 2.181603 2.923389 3.038637 4.350752 18 C 8.101869 6.975608 5.570234 5.373605 4.253413 19 C 9.078493 8.094345 6.643620 6.186408 4.901870 20 C 9.640738 8.661213 7.241478 6.807778 5.566023 21 H 10.094026 8.997996 7.623947 7.376411 6.221483 22 H 10.491046 9.592174 8.161085 7.607197 6.315642 23 H 8.952927 8.034232 6.646069 6.180715 4.995519 24 H 9.954153 8.943616 7.503725 7.078578 5.801127 25 H 8.695062 7.861100 6.396498 5.728596 4.374406 26 H 7.824137 6.610832 5.263469 5.256423 4.283376 27 H 7.915322 6.777003 5.413845 5.281416 4.247554 28 Br 10.111730 8.805461 7.538074 7.644387 6.673815 6 7 8 9 10 6 C 0.000000 7 O 1.292598 0.000000 8 C 1.433745 2.415845 0.000000 9 C 2.452670 3.654911 1.380359 0.000000 10 H 3.438962 4.552937 2.144831 1.086806 0.000000 11 H 2.177463 2.697326 1.085883 2.138669 2.468191 12 H 2.158333 2.566000 3.411153 3.868891 4.955571 13 H 3.432449 4.478888 3.881509 3.406488 4.297865 14 O 5.097968 6.375540 4.219194 2.839051 2.498280 15 H 6.275835 7.543797 5.879663 4.627284 4.714707 16 H 5.257396 6.443115 5.202990 4.202334 4.655219 17 H 5.373987 6.569876 5.275559 4.244424 4.654268 18 C 2.919986 2.005438 3.249575 4.623760 5.202457 19 C 3.799520 2.568985 4.500462 5.874086 6.560199 20 C 4.513302 3.387476 5.143041 6.468697 7.110713 21 H 5.031263 4.027372 5.385392 6.691917 7.187682 22 H 5.393138 4.204657 6.152944 7.473300 8.160236 23 H 4.064999 3.090663 4.740116 5.977489 6.661737 24 H 4.689786 3.484522 5.306648 6.680621 7.307045 25 H 3.524160 2.234202 4.525319 5.841314 6.661620 26 H 2.882453 2.292667 2.871249 4.194124 4.657828 27 H 2.960899 2.272557 3.167588 4.462607 5.002658 28 Br 5.269591 4.540696 5.102144 6.329005 6.542563 11 12 13 14 15 11 H 0.000000 12 H 4.314109 0.000000 13 H 4.967305 2.461097 0.000000 14 O 4.862683 5.778676 4.007439 0.000000 15 H 6.764778 6.090868 3.704546 2.464042 0.000000 16 H 6.206923 4.700693 2.327961 3.151456 1.786384 17 H 6.261478 4.864551 2.505002 3.070497 1.782066 18 C 2.774698 4.563177 6.335626 7.458904 9.038382 19 C 4.188884 4.890941 7.026633 8.702245 10.071324 20 C 4.801798 5.541914 7.628091 9.244870 10.605408 21 H 4.843910 6.346855 8.271534 9.451566 11.006668 22 H 5.869126 6.132135 8.349974 10.235131 11.480759 23 H 4.549845 4.976533 6.960308 8.656569 9.905756 24 H 4.890753 5.771184 7.919106 9.510288 10.943450 25 H 4.469811 4.158967 6.456944 8.600181 9.732064 26 H 2.229997 4.761608 6.272634 6.992811 8.702025 27 H 2.704986 4.618401 6.243340 7.227156 8.839178 28 Br 4.205118 7.085858 8.671150 9.009127 10.941729 16 17 18 19 20 16 H 0.000000 17 H 1.765976 0.000000 18 C 8.141123 8.194481 0.000000 19 C 8.985648 9.125813 1.507314 0.000000 20 C 9.423525 9.827446 2.521360 1.528986 0.000000 21 H 9.933978 10.348773 2.736416 2.155099 1.095414 22 H 10.214244 10.639874 3.476292 2.182489 1.097414 23 H 8.651157 9.208568 2.809497 2.171355 1.096396 24 H 9.922845 9.943051 2.120380 1.092876 2.164401 25 H 8.547204 8.656378 2.104705 1.096127 2.169387 26 H 7.849523 8.056814 1.075247 2.258007 2.687870 27 H 8.081019 7.904631 1.076452 2.258219 3.523006 28 Br 10.283240 10.258242 2.550737 3.108517 3.630755 21 22 23 24 25 21 H 0.000000 22 H 1.778690 0.000000 23 H 1.784934 1.776804 0.000000 24 H 2.517639 2.495308 3.074495 0.000000 25 H 3.067194 2.556715 2.486837 1.780556 0.000000 26 H 2.648924 3.769033 2.713706 2.969256 2.914458 27 H 3.726507 4.393464 3.853723 2.542955 2.618630 28 Br 3.065063 4.385381 4.339773 2.828935 4.107216 26 27 28 26 H 0.000000 27 H 1.843285 0.000000 28 Br 2.656981 2.693437 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.050451 0.084080 -0.087559 2 6 0 -4.813537 -0.788567 0.157152 3 6 0 -3.487181 -0.179496 0.031441 4 6 0 -3.279440 1.175681 -0.318346 5 6 0 -2.011671 1.707946 -0.432642 6 6 0 -0.836785 0.920291 -0.196120 7 8 0 0.326822 1.471889 -0.308226 8 6 0 -1.058962 -0.453164 0.150122 9 6 0 -2.335330 -0.968221 0.254963 10 1 0 -2.485523 -2.012118 0.517391 11 1 0 -0.201586 -1.097123 0.321480 12 1 0 -1.862735 2.750171 -0.703434 13 1 0 -4.133810 1.821819 -0.510088 14 8 0 -4.982511 -1.976365 0.445455 15 1 0 -6.938370 -0.507802 0.146393 16 1 0 -6.043385 0.989970 0.529600 17 1 0 -6.102874 0.405349 -1.135738 18 6 0 2.042367 0.435583 -0.239269 19 6 0 2.884971 1.684984 -0.207481 20 6 0 3.292612 2.073220 1.214103 21 1 0 3.820610 1.234657 1.680966 22 1 0 3.958494 2.945526 1.214433 23 1 0 2.408194 2.317862 1.814135 24 1 0 3.773197 1.513613 -0.820722 25 1 0 2.287413 2.482304 -0.664318 26 1 0 1.735767 -0.049281 0.670159 27 1 0 1.789240 -0.037812 -1.172315 28 35 0 3.976038 -1.225010 -0.141256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0774056 0.1529377 0.1371041 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1073.4964989450 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.50D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 -0.000379 0.000756 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80923466 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001287 -0.000295505 0.000077042 2 6 -0.000454806 0.000334163 -0.000133186 3 6 0.000340729 -0.000402215 0.000276334 4 6 -0.000218139 0.000071460 -0.000025482 5 6 0.000393897 0.000701391 0.000322156 6 6 -0.002337051 -0.000534986 0.000260646 7 8 0.001875971 0.000143672 0.002096464 8 6 0.000597779 -0.000563603 0.000102259 9 6 -0.000199741 0.000120927 -0.000343845 10 1 0.000042752 -0.000020789 0.000019869 11 1 -0.000085484 0.000071808 -0.000035899 12 1 -0.000015202 -0.000015631 -0.000018609 13 1 0.000015980 -0.000002063 -0.000021028 14 8 0.000244807 0.000127699 -0.000070088 15 1 0.000004276 -0.000097761 0.000035606 16 1 -0.000075913 0.000134129 0.000042772 17 1 0.000170805 0.000080184 -0.000045278 18 6 -0.000778143 0.000349142 -0.007123970 19 6 -0.000905306 0.000477200 0.000254511 20 6 0.000335064 0.000060956 0.000459381 21 1 0.000361758 -0.000025674 0.000015743 22 1 -0.000132600 0.000073441 -0.000433294 23 1 -0.000174998 0.000268815 0.000163322 24 1 0.000633252 -0.000439186 -0.001100203 25 1 0.001339044 -0.000708535 0.000747506 26 1 -0.000011443 -0.000060129 0.000887644 27 1 0.000057363 -0.000107547 0.001330469 28 35 -0.001025940 0.000258634 0.002259158 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123970 RMS 0.000995334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645659 RMS 0.000362573 Search for a saddle point. Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00458 0.00236 0.00369 0.01019 0.01243 Eigenvalues --- 0.01634 0.01655 0.01773 0.01931 0.01947 Eigenvalues --- 0.02040 0.02081 0.02126 0.02169 0.02176 Eigenvalues --- 0.02571 0.02932 0.03567 0.04143 0.04658 Eigenvalues --- 0.05389 0.05457 0.05726 0.05738 0.06370 Eigenvalues --- 0.06953 0.07251 0.07387 0.08079 0.08433 Eigenvalues --- 0.09498 0.10586 0.12377 0.14419 0.15989 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16091 0.16108 0.20176 Eigenvalues --- 0.21999 0.22918 0.23993 0.24910 0.24999 Eigenvalues --- 0.24999 0.25002 0.25130 0.28565 0.29095 Eigenvalues --- 0.32482 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36667 0.36669 0.38212 Eigenvalues --- 0.39028 0.42200 0.42452 0.46698 0.49172 Eigenvalues --- 0.69976 0.77079 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D51 D53 1 0.36108 -0.32516 0.24079 0.23794 0.22752 D70 D71 D69 D64 D67 1 0.22460 0.21312 0.20746 0.19753 0.18624 RFO step: Lambda0=2.091829471D-04 Lambda=-8.10098007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10824741 RMS(Int)= 0.00548387 Iteration 2 RMS(Cart)= 0.00783428 RMS(Int)= 0.00036493 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00036372 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89773 -0.00011 0.00000 0.00011 0.00011 2.89784 R2 2.06444 -0.00002 0.00000 -0.00001 -0.00001 2.06443 R3 2.07145 0.00003 0.00000 0.00074 0.00074 2.07219 R4 2.07409 0.00000 0.00000 -0.00044 -0.00044 2.07366 R5 2.76830 0.00015 0.00000 -0.00088 -0.00088 2.76742 R6 2.33175 -0.00024 0.00000 0.00023 0.00023 2.33199 R7 2.67382 -0.00016 0.00000 0.00020 0.00019 2.67401 R8 2.67168 -0.00018 0.00000 -0.00004 -0.00004 2.67164 R9 2.60728 0.00003 0.00000 -0.00059 -0.00059 2.60669 R10 2.05642 0.00002 0.00000 0.00040 0.00040 2.05682 R11 2.71010 -0.00034 0.00000 0.00153 0.00154 2.71163 R12 2.05428 0.00000 0.00000 0.00020 0.00020 2.05448 R13 2.44266 0.00124 0.00000 -0.00139 -0.00140 2.44125 R14 2.70938 -0.00041 0.00000 0.00140 0.00141 2.71079 R15 3.78973 -0.00265 0.00000 0.02801 0.02799 3.81772 R16 4.22203 0.00032 0.00000 0.02933 0.02966 4.25169 R17 2.60850 0.00017 0.00000 0.00035 0.00035 2.60885 R18 2.05202 -0.00003 0.00000 -0.00011 -0.00011 2.05191 R19 2.05377 -0.00003 0.00000 0.00009 0.00009 2.05385 R20 2.84841 0.00024 0.00000 0.00009 -0.00069 2.84772 R21 2.03192 0.00010 0.00000 0.00024 0.00024 2.03216 R22 2.03420 0.00007 0.00000 0.00011 0.00011 2.03431 R23 4.82019 0.00135 0.00000 -0.03061 -0.03028 4.78991 R24 2.88937 0.00049 0.00000 0.00524 0.00524 2.89460 R25 2.06524 -0.00009 0.00000 0.00126 0.00153 2.06677 R26 2.07138 -0.00020 0.00000 0.00065 0.00047 2.07185 R27 2.07003 -0.00011 0.00000 -0.00103 -0.00103 2.06900 R28 2.07381 -0.00011 0.00000 -0.00071 -0.00071 2.07310 R29 2.07189 0.00012 0.00000 -0.00032 -0.00032 2.07157 R30 5.34591 0.00121 0.00000 0.11445 0.11429 5.46020 A1 1.88927 -0.00002 0.00000 0.00022 0.00022 1.88949 A2 1.95547 -0.00012 0.00000 -0.00260 -0.00260 1.95287 A3 1.93640 0.00009 0.00000 0.00207 0.00207 1.93847 A4 1.90966 0.00003 0.00000 -0.00109 -0.00109 1.90857 A5 1.90105 0.00003 0.00000 0.00198 0.00197 1.90303 A6 1.87139 0.00000 0.00000 -0.00049 -0.00049 1.87090 A7 2.07149 -0.00014 0.00000 -0.00152 -0.00159 2.06990 A8 2.06536 0.00016 0.00000 0.00051 0.00044 2.06580 A9 2.14632 -0.00001 0.00000 0.00113 0.00106 2.14738 A10 2.15599 -0.00010 0.00000 -0.00056 -0.00056 2.15543 A11 2.08535 0.00004 0.00000 0.00108 0.00109 2.08643 A12 2.04181 0.00006 0.00000 -0.00049 -0.00050 2.04130 A13 2.12337 -0.00008 0.00000 -0.00017 -0.00017 2.12319 A14 2.09091 0.00005 0.00000 0.00035 0.00036 2.09126 A15 2.06889 0.00002 0.00000 -0.00017 -0.00017 2.06872 A16 2.12613 -0.00005 0.00000 0.00118 0.00119 2.12732 A17 2.11342 0.00000 0.00000 -0.00049 -0.00050 2.11293 A18 2.04362 0.00005 0.00000 -0.00068 -0.00069 2.04293 A19 2.08152 -0.00043 0.00000 0.00013 0.00011 2.08163 A20 2.02529 0.00024 0.00000 -0.00110 -0.00116 2.02413 A21 2.17637 0.00019 0.00000 0.00099 0.00105 2.17743 A22 2.14907 -0.00119 0.00000 -0.02340 -0.02325 2.12582 A23 1.03386 0.00032 0.00000 -0.00348 -0.00368 1.03018 A24 2.11656 -0.00016 0.00000 -0.00055 -0.00053 2.11603 A25 2.07584 0.00017 0.00000 0.00239 0.00239 2.07823 A26 2.09073 -0.00001 0.00000 -0.00184 -0.00185 2.08887 A27 2.13314 -0.00001 0.00000 0.00124 0.00124 2.13438 A28 2.05041 0.00005 0.00000 0.00008 0.00008 2.05049 A29 2.09963 -0.00004 0.00000 -0.00132 -0.00132 2.09831 A30 1.62142 0.00035 0.00000 0.00840 0.00798 1.62940 A31 1.58897 0.00004 0.00000 -0.03376 -0.03359 1.55539 A32 1.56709 0.00040 0.00000 0.00223 0.00247 1.56956 A33 2.11220 0.00004 0.00000 -0.00460 -0.00439 2.10781 A34 2.11093 -0.00005 0.00000 0.00481 0.00443 2.11536 A35 1.68609 -0.00006 0.00000 0.01244 0.01162 1.69772 A36 2.05754 -0.00005 0.00000 0.00151 0.00139 2.05893 A37 1.46067 -0.00043 0.00000 -0.00054 -0.00060 1.46007 A38 1.49599 -0.00031 0.00000 0.01064 0.01142 1.50741 A39 1.95964 0.00021 0.00000 0.00360 0.00324 1.96288 A40 1.88864 0.00003 0.00000 0.00267 0.00234 1.89099 A41 1.86439 0.00010 0.00000 0.01110 0.01126 1.87565 A42 1.92287 -0.00010 0.00000 0.00017 0.00067 1.92353 A43 1.92638 -0.00010 0.00000 -0.00464 -0.00459 1.92180 A44 1.89998 -0.00015 0.00000 -0.01308 -0.01322 1.88676 A45 1.90751 0.00013 0.00000 0.00386 0.00386 1.91137 A46 1.94323 -0.00007 0.00000 -0.00094 -0.00094 1.94229 A47 1.92883 0.00028 0.00000 0.00113 0.00113 1.92995 A48 1.89220 -0.00003 0.00000 -0.00254 -0.00254 1.88965 A49 1.90327 -0.00015 0.00000 -0.00142 -0.00142 1.90185 A50 1.88802 -0.00017 0.00000 -0.00023 -0.00023 1.88779 A51 1.64617 0.00005 0.00000 -0.05635 -0.05674 1.58943 A52 1.65389 -0.00078 0.00000 0.00811 0.00720 1.66109 A53 0.80401 -0.00017 0.00000 -0.00949 -0.01010 0.79391 A54 3.18293 -0.00086 0.00000 -0.02687 -0.02694 3.15600 A55 3.30751 0.00030 0.00000 0.02084 0.01961 3.32712 A56 3.06045 -0.00021 0.00000 -0.03343 -0.03389 3.02656 A57 3.13382 -0.00027 0.00000 -0.02837 -0.02896 3.10487 D1 -3.04468 -0.00013 0.00000 -0.04614 -0.04614 -3.09082 D2 0.10284 -0.00006 0.00000 -0.06687 -0.06687 0.03597 D3 -0.93744 -0.00019 0.00000 -0.04897 -0.04897 -0.98641 D4 2.21008 -0.00012 0.00000 -0.06971 -0.06970 2.14038 D5 1.15352 -0.00021 0.00000 -0.04993 -0.04993 1.10359 D6 -1.98215 -0.00014 0.00000 -0.07067 -0.07066 -2.05281 D7 -0.01118 0.00008 0.00000 -0.00511 -0.00513 -0.01631 D8 3.14029 0.00003 0.00000 -0.00947 -0.00945 3.13085 D9 3.12420 0.00001 0.00000 0.01665 0.01663 3.14083 D10 -0.00751 -0.00004 0.00000 0.01229 0.01231 0.00480 D11 -3.13565 -0.00001 0.00000 0.00016 0.00016 -3.13549 D12 -0.00062 0.00000 0.00000 0.00192 0.00189 0.00127 D13 -0.00371 0.00004 0.00000 0.00442 0.00438 0.00067 D14 3.13132 0.00004 0.00000 0.00618 0.00611 3.13743 D15 3.14009 -0.00001 0.00000 -0.00200 -0.00201 3.13808 D16 -0.00205 0.00001 0.00000 0.00070 0.00073 -0.00131 D17 0.00774 -0.00005 0.00000 -0.00608 -0.00604 0.00170 D18 -3.13440 -0.00003 0.00000 -0.00337 -0.00330 -3.13770 D19 -0.00635 0.00003 0.00000 0.00358 0.00349 -0.00286 D20 3.13996 0.00001 0.00000 0.00087 0.00080 3.14076 D21 -3.14146 0.00002 0.00000 0.00184 0.00178 -3.13968 D22 0.00485 0.00000 0.00000 -0.00087 -0.00090 0.00395 D23 -3.13332 0.00007 0.00000 -0.00359 -0.00385 -3.13716 D24 0.01202 -0.00008 0.00000 -0.00966 -0.00943 0.00259 D25 0.00374 0.00009 0.00000 -0.00097 -0.00126 0.00247 D26 -3.13411 -0.00006 0.00000 -0.00704 -0.00685 -3.14096 D27 -2.99893 -0.00065 0.00000 -0.14464 -0.14477 3.13949 D28 0.13857 -0.00049 0.00000 -0.13801 -0.13867 -0.00010 D29 -0.00802 0.00007 0.00000 0.00800 0.00777 -0.00025 D30 3.12223 0.00009 0.00000 0.00808 0.00788 3.13011 D31 3.13755 -0.00009 0.00000 0.00157 0.00185 3.13940 D32 -0.01539 -0.00006 0.00000 0.00165 0.00196 -0.01343 D33 2.94928 -0.00063 0.00000 -0.11109 -0.11203 2.83725 D34 -0.24701 -0.00072 0.00000 -0.13561 -0.13388 -0.38089 D35 -2.99578 -0.00022 0.00000 -0.05828 -0.05874 -3.05453 D36 -0.88164 -0.00015 0.00000 -0.06483 -0.06504 -0.94668 D37 1.17591 -0.00020 0.00000 -0.06345 -0.06358 1.11234 D38 0.22695 0.00000 0.00000 -0.02486 -0.02485 0.20209 D39 2.34109 0.00006 0.00000 -0.03140 -0.03115 2.30994 D40 -1.88454 0.00002 0.00000 -0.03003 -0.02969 -1.91423 D41 -0.31528 -0.00003 0.00000 0.03512 0.03509 -0.28019 D42 2.97300 -0.00022 0.00000 -0.08143 -0.08150 2.89150 D43 -0.09088 -0.00004 0.00000 -0.05148 -0.05063 -0.14151 D44 -0.00172 -0.00001 0.00000 -0.00027 -0.00017 -0.00189 D45 3.14043 -0.00002 0.00000 -0.00305 -0.00299 3.13744 D46 -3.13187 -0.00003 0.00000 -0.00038 -0.00031 -3.13218 D47 0.01028 -0.00005 0.00000 -0.00316 -0.00313 0.00715 D48 1.68972 -0.00009 0.00000 0.04882 0.04886 1.73858 D49 -2.46748 -0.00007 0.00000 0.05317 0.05342 -2.41406 D50 -0.42432 -0.00017 0.00000 0.04505 0.04506 -0.37926 D51 0.06720 -0.00036 0.00000 0.08360 0.08362 0.15082 D52 2.19318 -0.00034 0.00000 0.08795 0.08818 2.28136 D53 -2.04684 -0.00044 0.00000 0.07983 0.07982 -1.96702 D54 -2.99662 0.00058 0.00000 0.05679 0.05690 -2.93971 D55 -0.87064 0.00061 0.00000 0.06114 0.06146 -0.80917 D56 1.17253 0.00050 0.00000 0.05302 0.05310 1.22563 D57 -1.44410 0.00018 0.00000 0.07719 0.07782 -1.36628 D58 0.68188 0.00020 0.00000 0.08154 0.08238 0.76426 D59 2.72505 0.00010 0.00000 0.07342 0.07401 2.79906 D60 -0.32696 -0.00005 0.00000 -0.02981 -0.02917 -0.35613 D61 -2.43194 -0.00006 0.00000 -0.02439 -0.02403 -2.45597 D62 1.77956 -0.00012 0.00000 -0.02423 -0.02365 1.75591 D63 0.98707 0.00021 0.00000 -0.01907 -0.01917 0.96791 D64 3.07694 0.00022 0.00000 -0.02031 -0.02041 3.05653 D65 -1.10753 0.00015 0.00000 -0.02047 -0.02057 -1.12811 D66 -1.11928 0.00011 0.00000 -0.02499 -0.02481 -1.14409 D67 0.97059 0.00011 0.00000 -0.02624 -0.02605 0.94454 D68 3.06930 0.00004 0.00000 -0.02640 -0.02621 3.04309 D69 3.06511 0.00042 0.00000 -0.00584 -0.00593 3.05918 D70 -1.12821 0.00042 0.00000 -0.00709 -0.00717 -1.13538 D71 0.97050 0.00035 0.00000 -0.00724 -0.00733 0.96317 D72 -0.60178 -0.00022 0.00000 -0.04600 -0.04457 -0.64635 D73 1.54666 0.00000 0.00000 -0.03969 -0.03858 1.50809 D74 -2.62187 -0.00028 0.00000 -0.05363 -0.05209 -2.67396 D75 0.37939 -0.00019 0.00000 -0.03948 -0.03966 0.33973 D76 -1.75565 -0.00046 0.00000 -0.04813 -0.04801 -1.80366 D77 2.41504 -0.00018 0.00000 -0.03709 -0.03774 2.37730 D78 0.45701 0.00014 0.00000 0.04014 0.03978 0.49679 Item Value Threshold Converged? Maximum Force 0.002646 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.665533 0.001800 NO RMS Displacement 0.112839 0.001200 NO Predicted change in Energy=-3.661371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150729 0.041273 0.101384 2 6 0 -0.067904 0.015576 1.632399 3 6 0 1.253878 0.001171 2.262724 4 6 0 2.466633 -0.009560 1.533749 5 6 0 3.691780 -0.030175 2.167261 6 6 0 3.805421 -0.038383 3.597664 7 8 0 4.978779 -0.052830 4.137951 8 6 0 2.569725 -0.027210 4.326150 9 6 0 1.353633 -0.009352 3.672930 10 1 0 0.427283 -0.004986 4.241352 11 1 0 2.596911 -0.043636 5.411511 12 1 0 4.617749 -0.039047 1.597638 13 1 0 2.444096 -0.006069 0.445566 14 8 0 -1.120393 0.024075 2.276629 15 1 0 -1.203644 0.101797 -0.183478 16 1 0 0.390224 0.895478 -0.323041 17 1 0 0.285781 -0.867191 -0.332539 18 6 0 5.227628 -0.061620 6.142797 19 6 0 6.727089 0.053123 6.046124 20 6 0 7.219606 1.487139 6.263624 21 1 0 6.850121 1.858891 7.224882 22 1 0 8.315566 1.534391 6.274910 23 1 0 6.857462 2.144301 5.464435 24 1 0 7.172075 -0.615844 6.788163 25 1 0 7.020578 -0.299305 5.050280 26 1 0 4.611582 0.817509 6.206420 27 1 0 4.744155 -1.021911 6.197254 28 35 0 5.064754 -0.016177 8.671861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533469 0.000000 3 C 2.577968 1.464454 0.000000 4 C 2.984097 2.536580 1.415025 0.000000 5 C 4.363236 3.797814 2.439972 1.379401 0.000000 6 C 5.280288 4.343711 2.879930 2.460270 1.434934 7 O 6.527984 5.634845 4.170645 3.618649 2.353826 8 C 5.025357 3.770307 2.447445 2.794360 2.433068 9 C 3.875772 2.486997 1.413769 2.411403 2.781080 10 H 4.180380 2.655611 2.144357 3.389703 3.867742 11 H 5.979481 4.624547 3.423537 3.880100 3.424044 12 H 4.998360 4.686100 3.429225 2.152266 1.087183 13 H 2.617980 2.778342 2.172265 1.088422 2.126389 14 O 2.381646 1.234034 2.374423 3.663299 4.813722 15 H 1.092447 2.143537 3.468926 4.053666 5.432180 16 H 1.096554 2.192681 2.869122 2.928863 4.237772 17 H 1.097331 2.182968 2.902870 2.995777 4.307021 18 C 8.089251 6.956458 5.554242 5.373000 4.262007 19 C 9.090899 8.102734 6.653784 6.206201 4.926013 20 C 9.715223 8.759083 7.335203 6.870413 5.614978 21 H 10.151840 9.084754 7.706625 7.422606 6.254855 22 H 10.583948 9.702694 8.265339 7.685857 6.379658 23 H 9.071922 8.196136 6.800302 6.274455 5.061742 24 H 9.938223 8.910550 7.475652 7.079381 5.814482 25 H 8.719817 7.875763 6.412143 5.760934 4.411930 26 H 7.781620 6.592598 5.243408 5.207562 4.228405 27 H 7.889859 6.713434 5.358102 5.287745 4.281574 28 Br 10.032828 8.712015 7.456548 7.596244 6.647937 6 7 8 9 10 6 C 0.000000 7 O 1.291855 0.000000 8 C 1.434489 2.416529 0.000000 9 C 2.453114 3.655108 1.380542 0.000000 10 H 3.439079 4.552922 2.144235 1.086852 0.000000 11 H 2.179579 2.700988 1.085826 2.137658 2.465371 12 H 2.158700 2.565877 3.411645 3.868097 4.954835 13 H 3.433653 4.478896 3.882675 3.406611 4.298317 14 O 5.100263 6.377330 4.221391 2.841053 2.501256 15 H 6.277533 7.544602 5.881472 4.628597 4.717038 16 H 5.282764 6.469511 5.216949 4.208879 4.652514 17 H 5.340533 6.532434 5.255983 4.233200 4.656597 18 C 2.915633 2.020250 3.219602 4.594650 5.163527 19 C 3.813066 2.590161 4.499826 5.874519 6.553482 20 C 4.592517 3.451274 5.260080 6.584893 7.242352 21 H 5.101623 4.084819 5.502891 6.805739 7.323137 22 H 5.475643 4.268490 6.265057 7.590912 8.290358 23 H 4.190930 3.180628 4.939214 6.175746 6.889308 24 H 4.674089 3.485851 5.252582 6.627728 7.235442 25 H 3.537713 2.249897 4.517576 5.839129 6.649250 26 H 2.861478 2.273959 2.901404 4.209097 4.695354 27 H 2.933670 2.287990 3.036215 4.346622 4.847171 28 Br 5.228182 4.534873 5.011037 6.225896 6.413709 11 12 13 14 15 11 H 0.000000 12 H 4.316183 0.000000 13 H 4.968438 2.460309 0.000000 14 O 4.863170 5.778520 4.007404 0.000000 15 H 6.765300 6.089403 3.703153 2.462742 0.000000 16 H 6.215826 4.736487 2.371062 3.130430 1.786007 17 H 6.246093 4.814286 2.450572 3.095067 1.783127 18 C 2.730526 4.585950 6.341102 7.433167 9.022734 19 C 4.179768 4.924108 7.050799 8.705912 10.084981 20 C 4.943549 5.556107 7.673653 9.359074 10.697450 21 H 4.999772 6.344410 8.297606 9.559334 11.083065 22 H 5.994884 6.166558 8.415962 10.358795 11.592172 23 H 4.789797 4.973474 7.020750 8.848934 10.052471 24 H 4.811935 5.813677 7.934365 9.461949 10.921148 25 H 4.445749 4.214506 6.498736 8.606575 9.756585 26 H 2.330740 4.687708 6.209969 6.994879 8.669481 27 H 2.486980 4.705154 6.277270 7.131502 8.795043 28 Br 4.089117 7.088369 8.633648 8.897003 10.850058 16 17 18 19 20 16 H 0.000000 17 H 1.765785 0.000000 18 C 8.131641 8.185400 0.000000 19 C 9.023950 9.111793 1.506948 0.000000 20 C 9.506559 9.855464 2.526109 1.531758 0.000000 21 H 9.981462 10.374811 2.737107 2.159956 1.094868 22 H 10.332096 10.672555 3.478514 2.183977 1.097036 23 H 8.768102 9.266120 2.825353 2.174485 1.096226 24 H 9.942174 9.909018 2.122389 1.093688 2.167935 25 H 8.617522 8.640297 2.112997 1.096378 2.168685 26 H 7.775591 8.019274 1.075374 2.255072 2.693226 27 H 8.071391 7.908176 1.076509 2.260656 3.525280 28 Br 10.177947 10.229469 2.534711 3.108482 3.564120 21 22 23 24 25 21 H 0.000000 22 H 1.776309 0.000000 23 H 1.783448 1.776212 0.000000 24 H 2.533514 2.488877 3.077278 0.000000 25 H 3.068511 2.557176 2.483815 1.772960 0.000000 26 H 2.670730 3.773342 2.711991 2.991497 2.896065 27 H 3.713507 4.392685 3.876595 2.531573 2.649493 28 Br 2.966001 4.326362 4.262516 2.889416 4.125683 26 27 28 26 H 0.000000 27 H 1.844214 0.000000 28 Br 2.641741 2.690347 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.032340 0.102919 0.088948 2 6 0 -4.790755 -0.795543 0.141490 3 6 0 -3.470345 -0.174495 0.017227 4 6 0 -3.275057 1.214593 -0.168762 5 6 0 -2.013064 1.758487 -0.288341 6 6 0 -0.829882 0.948905 -0.227575 7 8 0 0.327245 1.512078 -0.340629 8 6 0 -1.039957 -0.457485 -0.038644 9 6 0 -2.311650 -0.982397 0.076078 10 1 0 -2.451896 -2.051171 0.215003 11 1 0 -0.179551 -1.118477 0.003860 12 1 0 -1.874106 2.827173 -0.431764 13 1 0 -4.135063 1.879359 -0.224775 14 8 0 -4.951247 -2.008422 0.302753 15 1 0 -6.914039 -0.521932 0.248974 16 1 0 -6.000673 0.889142 0.852677 17 1 0 -6.118278 0.600381 -0.885364 18 6 0 2.041953 0.446664 -0.262650 19 6 0 2.912152 1.675641 -0.319770 20 6 0 3.427057 2.092929 1.061182 21 1 0 3.951488 1.251469 1.525567 22 1 0 4.125865 2.935405 0.987768 23 1 0 2.594788 2.394654 1.707713 24 1 0 3.751766 1.472063 -0.990410 25 1 0 2.313559 2.482605 -0.758563 26 1 0 1.726444 0.039381 0.681280 27 1 0 1.756127 -0.076435 -1.159054 28 35 0 3.906769 -1.257548 -0.055572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0645470 0.1553953 0.1380438 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1075.5182968260 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.51D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000924 -0.001234 0.002772 Ang= -0.36 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80948024 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041734 -0.001338267 -0.000066090 2 6 -0.000390376 0.002912848 -0.000089988 3 6 0.000340130 -0.000694122 0.000264254 4 6 -0.000123068 -0.000400183 -0.000128447 5 6 0.000406149 0.000148552 0.000342456 6 6 -0.001733267 0.000697217 -0.000433574 7 8 0.001493708 -0.000262594 0.002112831 8 6 0.000457614 -0.000608347 -0.000019180 9 6 -0.000205134 -0.000180561 -0.000197743 10 1 0.000005012 0.000036609 -0.000043674 11 1 0.000119873 0.000256693 0.000113782 12 1 -0.000021317 0.000027953 0.000016123 13 1 -0.000004230 0.000071368 0.000074377 14 8 0.000213465 -0.000862632 -0.000010684 15 1 0.000019221 0.000021650 0.000027085 16 1 -0.000054541 0.000082592 0.000369389 17 1 0.000055615 0.000134440 -0.000315688 18 6 -0.000801890 0.000952445 -0.006418345 19 6 0.000605770 0.001035487 0.000919425 20 6 0.000212664 -0.000652672 0.000424842 21 1 -0.000042818 -0.000434137 0.000086783 22 1 0.000204626 -0.000080373 -0.000811754 23 1 -0.000247554 0.000227090 -0.000124958 24 1 0.000192183 0.000054050 -0.000258774 25 1 -0.000085764 -0.000579638 0.000393517 26 1 -0.000471874 -0.000306441 0.000679787 27 1 0.000521782 0.000002622 0.001211817 28 35 -0.000624244 -0.000261648 0.001882430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006418345 RMS 0.000962080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899176 RMS 0.000317448 Search for a saddle point. Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00405 0.00254 0.00402 0.01034 0.01243 Eigenvalues --- 0.01638 0.01655 0.01774 0.01931 0.01947 Eigenvalues --- 0.02040 0.02081 0.02130 0.02169 0.02176 Eigenvalues --- 0.02595 0.02933 0.03569 0.04140 0.04654 Eigenvalues --- 0.05396 0.05460 0.05727 0.05741 0.06369 Eigenvalues --- 0.06953 0.07254 0.07390 0.08078 0.08437 Eigenvalues --- 0.09504 0.10619 0.12390 0.14427 0.15989 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16094 0.16115 0.20206 Eigenvalues --- 0.22000 0.22917 0.23991 0.24891 0.24997 Eigenvalues --- 0.25000 0.25002 0.25148 0.28573 0.29095 Eigenvalues --- 0.32405 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42200 0.42452 0.46698 0.49172 Eigenvalues --- 0.69980 0.77386 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D71 D64 1 0.35814 -0.31888 0.26644 0.25343 0.24773 D69 D67 D65 D63 D68 1 0.24670 0.23760 0.23473 0.22799 0.22459 RFO step: Lambda0=3.195271189D-04 Lambda=-2.46351438D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03007841 RMS(Int)= 0.00121132 Iteration 2 RMS(Cart)= 0.00126970 RMS(Int)= 0.00008047 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00008046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89784 -0.00003 0.00000 0.00073 0.00073 2.89856 R2 2.06443 -0.00003 0.00000 0.00003 0.00003 2.06446 R3 2.07219 -0.00011 0.00000 0.00007 0.00007 2.07226 R4 2.07366 0.00004 0.00000 -0.00023 -0.00023 2.07343 R5 2.76742 0.00022 0.00000 -0.00104 -0.00104 2.76638 R6 2.33199 -0.00019 0.00000 0.00065 0.00065 2.33264 R7 2.67401 0.00000 0.00000 0.00093 0.00093 2.67493 R8 2.67164 -0.00013 0.00000 0.00079 0.00079 2.67242 R9 2.60669 0.00008 0.00000 -0.00025 -0.00025 2.60644 R10 2.05682 -0.00007 0.00000 -0.00008 -0.00008 2.05674 R11 2.71163 -0.00038 0.00000 0.00176 0.00176 2.71340 R12 2.05448 -0.00003 0.00000 0.00008 0.00008 2.05456 R13 2.44125 0.00091 0.00000 -0.00365 -0.00365 2.43760 R14 2.71079 -0.00044 0.00000 0.00177 0.00177 2.71256 R15 3.81772 -0.00190 0.00000 0.07306 0.07303 3.89075 R16 4.25169 -0.00021 0.00000 -0.00850 -0.00850 4.24319 R17 2.60885 0.00013 0.00000 -0.00065 -0.00064 2.60820 R18 2.05191 0.00011 0.00000 0.00075 0.00075 2.05266 R19 2.05385 -0.00003 0.00000 0.00011 0.00011 2.05396 R20 2.84772 0.00044 0.00000 -0.00029 -0.00023 2.84749 R21 2.03216 0.00006 0.00000 0.00010 0.00010 2.03226 R22 2.03431 -0.00018 0.00000 -0.00079 -0.00079 2.03352 R23 4.78991 0.00146 0.00000 -0.06149 -0.06147 4.72844 R24 2.89460 -0.00090 0.00000 -0.00321 -0.00321 2.89140 R25 2.06677 -0.00009 0.00000 0.00067 0.00067 2.06744 R26 2.07185 -0.00031 0.00000 0.00036 0.00041 2.07226 R27 2.06900 -0.00006 0.00000 -0.00026 -0.00026 2.06874 R28 2.07310 0.00019 0.00000 0.00058 0.00058 2.07368 R29 2.07157 0.00031 0.00000 0.00073 0.00073 2.07230 R30 5.46020 0.00064 0.00000 0.01503 0.01498 5.47519 A1 1.88949 -0.00001 0.00000 -0.00004 -0.00005 1.88944 A2 1.95287 -0.00065 0.00000 -0.00355 -0.00355 1.94932 A3 1.93847 0.00063 0.00000 0.00377 0.00377 1.94223 A4 1.90857 0.00013 0.00000 -0.00105 -0.00105 1.90751 A5 1.90303 -0.00009 0.00000 0.00102 0.00101 1.90404 A6 1.87090 0.00001 0.00000 -0.00010 -0.00010 1.87081 A7 2.06990 0.00006 0.00000 0.00048 0.00045 2.07035 A8 2.06580 0.00011 0.00000 -0.00060 -0.00063 2.06517 A9 2.14738 -0.00016 0.00000 0.00031 0.00028 2.14766 A10 2.15543 0.00005 0.00000 0.00061 0.00061 2.15605 A11 2.08643 -0.00013 0.00000 -0.00036 -0.00036 2.08608 A12 2.04130 0.00008 0.00000 -0.00025 -0.00025 2.04105 A13 2.12319 -0.00008 0.00000 0.00041 0.00041 2.12360 A14 2.09126 0.00004 0.00000 -0.00058 -0.00058 2.09068 A15 2.06872 0.00005 0.00000 0.00019 0.00018 2.06891 A16 2.12732 -0.00015 0.00000 0.00029 0.00029 2.12762 A17 2.11293 0.00008 0.00000 0.00024 0.00023 2.11316 A18 2.04293 0.00007 0.00000 -0.00052 -0.00053 2.04241 A19 2.08163 -0.00014 0.00000 0.00447 0.00444 2.08607 A20 2.02413 0.00035 0.00000 -0.00135 -0.00136 2.02277 A21 2.17743 -0.00021 0.00000 -0.00310 -0.00314 2.17428 A22 2.12582 -0.00049 0.00000 0.00986 0.00988 2.13571 A23 1.03018 0.00019 0.00000 -0.00812 -0.00818 1.02200 A24 2.11603 -0.00014 0.00000 0.00108 0.00108 2.11711 A25 2.07823 -0.00005 0.00000 -0.00280 -0.00281 2.07542 A26 2.08887 0.00018 0.00000 0.00179 0.00178 2.09065 A27 2.13438 -0.00007 0.00000 -0.00018 -0.00018 2.13420 A28 2.05049 0.00000 0.00000 -0.00069 -0.00070 2.04980 A29 2.09831 0.00007 0.00000 0.00088 0.00088 2.09919 A30 1.62940 0.00026 0.00000 -0.01103 -0.01106 1.61834 A31 1.55539 0.00009 0.00000 -0.02293 -0.02281 1.53258 A32 1.56956 0.00035 0.00000 -0.01889 -0.01895 1.55060 A33 2.10781 0.00034 0.00000 0.00815 0.00758 2.11539 A34 2.11536 -0.00030 0.00000 -0.00601 -0.00643 2.10893 A35 1.69772 -0.00017 0.00000 0.01514 0.01519 1.71291 A36 2.05893 -0.00007 0.00000 0.00049 -0.00011 2.05882 A37 1.46007 -0.00002 0.00000 0.02468 0.02450 1.48457 A38 1.50741 -0.00050 0.00000 0.01287 0.01294 1.52035 A39 1.96288 0.00040 0.00000 0.00728 0.00722 1.97010 A40 1.89099 0.00004 0.00000 0.00044 0.00050 1.89149 A41 1.87565 -0.00026 0.00000 -0.00239 -0.00237 1.87328 A42 1.92353 -0.00017 0.00000 -0.00172 -0.00174 1.92179 A43 1.92180 -0.00005 0.00000 -0.00088 -0.00087 1.92092 A44 1.88676 0.00004 0.00000 -0.00310 -0.00313 1.88363 A45 1.91137 -0.00048 0.00000 0.00207 0.00206 1.91344 A46 1.94229 -0.00022 0.00000 -0.00135 -0.00136 1.94093 A47 1.92995 0.00008 0.00000 -0.00123 -0.00123 1.92872 A48 1.88965 0.00050 0.00000 0.00645 0.00645 1.89610 A49 1.90185 0.00020 0.00000 -0.00237 -0.00237 1.89948 A50 1.88779 -0.00006 0.00000 -0.00350 -0.00350 1.88429 A51 1.58943 0.00030 0.00000 -0.01745 -0.01738 1.57205 A52 1.66109 -0.00020 0.00000 0.02364 0.02370 1.68479 A53 0.79391 -0.00007 0.00000 0.00166 0.00157 0.79548 A54 3.15600 -0.00030 0.00000 0.00174 0.00170 3.15770 A55 3.32712 0.00009 0.00000 0.00412 0.00413 3.33125 A56 3.02656 -0.00017 0.00000 0.00294 0.00296 3.02953 A57 3.10487 0.00019 0.00000 0.00578 0.00578 3.11064 D1 -3.09082 -0.00025 0.00000 -0.01968 -0.01968 -3.11049 D2 0.03597 0.00046 0.00000 -0.00633 -0.00633 0.02964 D3 -0.98641 -0.00051 0.00000 -0.02321 -0.02321 -1.00962 D4 2.14038 0.00021 0.00000 -0.00986 -0.00986 2.13052 D5 1.10359 -0.00051 0.00000 -0.02315 -0.02316 1.08043 D6 -2.05281 0.00020 0.00000 -0.00980 -0.00981 -2.06262 D7 -0.01631 0.00034 0.00000 0.00775 0.00775 -0.00856 D8 3.13085 0.00033 0.00000 0.00641 0.00641 3.13726 D9 3.14083 -0.00042 0.00000 -0.00626 -0.00626 3.13457 D10 0.00480 -0.00043 0.00000 -0.00759 -0.00760 -0.00280 D11 -3.13549 -0.00012 0.00000 -0.00572 -0.00572 -3.14121 D12 0.00127 0.00000 0.00000 -0.00014 -0.00014 0.00113 D13 0.00067 -0.00011 0.00000 -0.00441 -0.00441 -0.00374 D14 3.13743 0.00001 0.00000 0.00117 0.00117 3.13860 D15 3.13808 0.00009 0.00000 0.00389 0.00389 -3.14121 D16 -0.00131 0.00000 0.00000 0.00032 0.00032 -0.00100 D17 0.00170 0.00008 0.00000 0.00264 0.00264 0.00433 D18 -3.13770 -0.00001 0.00000 -0.00094 -0.00094 -3.13864 D19 -0.00286 0.00006 0.00000 0.00158 0.00158 -0.00129 D20 3.14076 0.00006 0.00000 0.00144 0.00143 -3.14099 D21 -3.13968 -0.00006 0.00000 -0.00393 -0.00393 3.13957 D22 0.00395 -0.00006 0.00000 -0.00407 -0.00408 -0.00013 D23 -3.13716 -0.00009 0.00000 -0.01009 -0.01012 3.13590 D24 0.00259 0.00003 0.00000 0.00300 0.00300 0.00559 D25 0.00247 -0.00008 0.00000 -0.00996 -0.00998 -0.00751 D26 -3.14096 0.00004 0.00000 0.00314 0.00314 -3.13782 D27 3.13949 0.00002 0.00000 -0.00539 -0.00536 3.13413 D28 -0.00010 -0.00011 0.00000 -0.01972 -0.01970 -0.01980 D29 -0.00025 -0.00007 0.00000 -0.00475 -0.00475 -0.00500 D30 3.13011 0.00008 0.00000 0.00285 0.00285 3.13296 D31 3.13940 0.00006 0.00000 0.00916 0.00913 -3.13466 D32 -0.01343 0.00021 0.00000 0.01676 0.01673 0.00330 D33 2.83725 -0.00008 0.00000 -0.00137 -0.00140 2.83585 D34 -0.38089 -0.00029 0.00000 -0.01345 -0.01349 -0.39438 D35 -3.05453 -0.00015 0.00000 -0.00001 0.00001 -3.05451 D36 -0.94668 0.00020 0.00000 0.00661 0.00656 -0.94012 D37 1.11234 0.00012 0.00000 0.00767 0.00773 1.12006 D38 0.20209 0.00002 0.00000 -0.00295 -0.00295 0.19914 D39 2.30994 0.00036 0.00000 0.00367 0.00359 2.31353 D40 -1.91423 0.00028 0.00000 0.00473 0.00476 -1.90946 D41 -0.28019 -0.00010 0.00000 0.00342 0.00337 -0.27682 D42 2.89150 -0.00003 0.00000 -0.00007 -0.00009 2.89141 D43 -0.14151 0.00013 0.00000 -0.00294 -0.00298 -0.14449 D44 -0.00189 0.00001 0.00000 0.00201 0.00200 0.00011 D45 3.13744 0.00010 0.00000 0.00567 0.00568 -3.14006 D46 -3.13218 -0.00014 0.00000 -0.00561 -0.00563 -3.13781 D47 0.00715 -0.00005 0.00000 -0.00194 -0.00195 0.00520 D48 1.73858 -0.00008 0.00000 0.01065 0.01060 1.74919 D49 -2.41406 -0.00001 0.00000 0.01352 0.01347 -2.40059 D50 -0.37926 -0.00009 0.00000 0.00885 0.00882 -0.37044 D51 0.15082 -0.00037 0.00000 0.04340 0.04347 0.19429 D52 2.28136 -0.00029 0.00000 0.04627 0.04634 2.32770 D53 -1.96702 -0.00037 0.00000 0.04160 0.04169 -1.92534 D54 -2.93971 0.00045 0.00000 -0.01866 -0.01863 -2.95834 D55 -0.80917 0.00053 0.00000 -0.01579 -0.01576 -0.82493 D56 1.22563 0.00045 0.00000 -0.02046 -0.02041 1.20522 D57 -1.36628 -0.00028 0.00000 0.00488 0.00482 -1.36146 D58 0.76426 -0.00020 0.00000 0.00775 0.00769 0.77195 D59 2.79906 -0.00028 0.00000 0.00308 0.00304 2.80210 D60 -0.35613 0.00012 0.00000 -0.00144 -0.00143 -0.35756 D61 -2.45597 -0.00023 0.00000 -0.01089 -0.01098 -2.46695 D62 1.75591 -0.00024 0.00000 -0.00603 -0.00611 1.74980 D63 0.96791 0.00029 0.00000 0.07690 0.07691 1.04482 D64 3.05653 0.00046 0.00000 0.08542 0.08543 -3.14122 D65 -1.12811 0.00029 0.00000 0.07930 0.07931 -1.04880 D66 -1.14409 0.00008 0.00000 0.07262 0.07259 -1.07150 D67 0.94454 0.00026 0.00000 0.08114 0.08111 1.02565 D68 3.04309 0.00009 0.00000 0.07501 0.07499 3.11807 D69 3.05918 0.00018 0.00000 0.07806 0.07807 3.13725 D70 -1.13538 0.00035 0.00000 0.08658 0.08660 -1.04879 D71 0.96317 0.00018 0.00000 0.08045 0.08047 1.04364 D72 -0.64635 0.00000 0.00000 0.00737 0.00743 -0.63892 D73 1.50809 0.00041 0.00000 0.01560 0.01562 1.52371 D74 -2.67396 0.00027 0.00000 0.01160 0.01160 -2.66236 D75 0.33973 -0.00009 0.00000 0.00061 0.00055 0.34028 D76 -1.80366 -0.00038 0.00000 -0.00626 -0.00626 -1.80992 D77 2.37730 -0.00017 0.00000 -0.00173 -0.00170 2.37560 D78 0.49679 -0.00005 0.00000 0.00065 0.00066 0.49745 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.217415 0.001800 NO RMS Displacement 0.030069 0.001200 NO Predicted change in Energy= 4.722565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154553 0.033888 0.089750 2 6 0 -0.073070 0.013786 1.621307 3 6 0 1.247360 -0.000940 2.253179 4 6 0 2.462002 -0.007761 1.526350 5 6 0 3.686117 -0.022121 2.161739 6 6 0 3.798032 -0.029382 3.593220 7 8 0 4.966468 -0.049221 4.139353 8 6 0 2.559546 -0.028000 4.318889 9 6 0 1.344714 -0.014240 3.663946 10 1 0 0.416935 -0.011977 4.230154 11 1 0 2.587056 -0.041493 5.404678 12 1 0 4.613185 -0.026695 1.593772 13 1 0 2.441003 -0.000919 0.438194 14 8 0 -1.126981 0.012376 2.263925 15 1 0 -1.208065 0.075097 -0.196418 16 1 0 0.369737 0.899467 -0.332634 17 1 0 0.300591 -0.864791 -0.345096 18 6 0 5.228798 -0.048159 6.181467 19 6 0 6.727269 0.054960 6.061130 20 6 0 7.244557 1.479050 6.274357 21 1 0 6.965172 1.825976 7.274370 22 1 0 8.337003 1.522778 6.180468 23 1 0 6.813676 2.159729 5.530327 24 1 0 7.179342 -0.622750 6.791379 25 1 0 6.999598 -0.298095 5.059277 26 1 0 4.611030 0.831332 6.218938 27 1 0 4.743510 -1.007738 6.222400 28 35 0 5.069802 -0.002729 8.678180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533854 0.000000 3 C 2.578177 1.463904 0.000000 4 C 2.985283 2.536941 1.415515 0.000000 5 C 4.364289 3.798005 2.440562 1.379269 0.000000 6 C 5.282162 4.344622 2.881397 2.461177 1.435867 7 O 6.529245 5.633957 4.170341 3.619648 2.356053 8 C 5.025512 3.769530 2.447391 2.794315 2.433617 9 C 3.876209 2.486619 1.414185 2.411989 2.781880 10 H 4.179910 2.654591 2.144332 3.390114 3.868591 11 H 5.980850 4.625281 3.424672 3.880490 3.424173 12 H 4.999708 4.686511 3.429906 2.152323 1.087227 13 H 2.619072 2.778585 2.172315 1.088380 2.126351 14 O 2.381830 1.234378 2.374402 3.664044 4.814306 15 H 1.092464 2.143850 3.469210 4.055143 5.433541 16 H 1.096592 2.190523 2.875305 2.942186 4.250835 17 H 1.097211 2.185923 2.897178 2.984713 4.296057 18 C 8.129958 6.993476 5.593347 5.415432 4.305665 19 C 9.111382 8.121473 6.673306 6.225806 4.945684 20 C 9.751137 8.794631 7.370659 6.901232 5.641776 21 H 10.272333 9.207497 7.825814 7.528669 6.348752 22 H 10.555575 9.684644 8.246718 7.649771 6.337794 23 H 9.092595 8.204437 6.811172 6.298167 5.088171 24 H 9.956356 8.929295 7.494686 7.095917 5.830690 25 H 8.717126 7.870168 6.407085 5.758094 4.410334 26 H 7.804719 6.614181 5.266327 5.229032 4.247906 27 H 7.917412 6.738918 5.384369 5.315837 4.310277 28 Br 10.052679 8.732060 7.476076 7.612445 6.661753 6 7 8 9 10 6 C 0.000000 7 O 1.289921 0.000000 8 C 1.435426 2.413702 0.000000 9 C 2.454384 3.652990 1.380201 0.000000 10 H 3.440612 4.550592 2.144508 1.086909 0.000000 11 H 2.178989 2.694942 1.086222 2.138762 2.467753 12 H 2.159230 2.570077 3.412286 3.868938 4.955729 13 H 3.434607 4.480947 3.882600 3.406979 4.298365 14 O 5.101423 6.375825 4.220780 2.840782 2.500065 15 H 6.279592 7.545808 5.881625 4.628939 4.716221 16 H 5.294176 6.482947 5.224186 4.214035 4.653170 17 H 5.332948 6.522718 5.249367 4.229190 4.655507 18 C 2.957443 2.058896 3.254921 4.628733 5.192587 19 C 3.831203 2.608544 4.517987 5.892637 6.570941 20 C 4.619783 3.476139 5.295695 6.622107 7.281370 21 H 5.198460 4.164074 5.619755 6.929004 7.451492 22 H 5.450257 4.242386 6.264934 7.588637 8.299800 23 H 4.199845 3.197882 4.934711 6.174064 6.879321 24 H 4.691862 3.501284 5.273467 6.647857 7.256933 25 H 3.531509 2.245399 4.509456 5.831401 6.640841 26 H 2.880311 2.286129 2.925274 4.232233 4.717718 27 H 2.960355 2.303813 3.058258 4.368586 4.866194 28 Br 5.241653 4.540242 5.030452 6.246515 6.436940 11 12 13 14 15 11 H 0.000000 12 H 4.316066 0.000000 13 H 4.968797 2.460569 0.000000 14 O 4.864288 5.779285 4.007990 0.000000 15 H 6.766743 6.091149 3.704620 2.462477 0.000000 16 H 6.222432 4.751386 2.386423 3.125574 1.785385 17 H 6.242247 4.802092 2.437455 3.100705 1.783686 18 C 2.753587 4.628864 6.384295 7.466373 9.062329 19 C 4.193041 4.943005 7.070545 8.724094 10.105782 20 C 4.976013 5.576671 7.702288 9.397730 10.737263 21 H 5.113813 6.421326 8.398747 9.688996 11.210711 22 H 6.009217 6.107820 8.370076 10.353145 11.570167 23 H 4.767125 5.011894 7.051134 8.850680 10.074206 24 H 4.832172 5.827140 7.949937 9.481362 10.939145 25 H 4.433472 4.216438 6.497962 8.599516 9.753324 26 H 2.349748 4.704081 6.230462 7.016950 8.694282 27 H 2.500519 4.733247 6.306526 7.153518 8.820148 28 Br 4.108691 7.099148 8.649159 8.918689 10.870886 16 17 18 19 20 16 H 0.000000 17 H 1.765657 0.000000 18 C 8.181808 8.218889 0.000000 19 C 9.056026 9.120738 1.506828 0.000000 20 C 9.552559 9.875698 2.530668 1.530060 0.000000 21 H 10.110623 10.474404 2.778815 2.159872 1.094732 22 H 10.309527 10.623907 3.482640 2.181736 1.097345 23 H 8.802666 9.278394 2.794743 2.172388 1.096614 24 H 9.971932 9.914892 2.122916 1.094041 2.165440 25 H 8.629132 8.625839 2.111282 1.096594 2.166718 26 H 7.804889 8.033882 1.075428 2.259674 2.712577 27 H 8.107762 7.930446 1.076092 2.256244 3.527329 28 Br 10.202908 10.242462 2.502183 3.098302 3.564209 21 22 23 24 25 21 H 0.000000 22 H 1.780581 0.000000 23 H 1.782141 1.774519 0.000000 24 H 2.505076 2.513300 3.076712 0.000000 25 H 3.069120 2.522161 2.509453 1.771408 0.000000 26 H 2.765002 3.789783 2.662794 3.006372 2.885425 27 H 3.751314 4.395277 3.846739 2.530856 2.635599 28 Br 2.984505 4.386381 4.198368 2.897344 4.111911 26 27 28 26 H 0.000000 27 H 1.843839 0.000000 28 Br 2.637044 2.673456 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.044236 0.107941 0.087777 2 6 0 -4.802965 -0.791388 0.143994 3 6 0 -3.482329 -0.172572 0.017500 4 6 0 -3.284192 1.217076 -0.164987 5 6 0 -2.021341 1.759587 -0.280197 6 6 0 -0.838396 0.947950 -0.220196 7 8 0 0.319929 1.502856 -0.339610 8 6 0 -1.052566 -0.459989 -0.040516 9 6 0 -2.324799 -0.983175 0.071977 10 1 0 -2.467643 -2.051901 0.209057 11 1 0 -0.191567 -1.120765 0.003462 12 1 0 -1.880375 2.828587 -0.419588 13 1 0 -4.143118 1.883539 -0.216420 14 8 0 -4.965775 -2.005538 0.295728 15 1 0 -6.927670 -0.518779 0.230063 16 1 0 -6.019787 0.881418 0.864727 17 1 0 -6.120446 0.621551 -0.878798 18 6 0 2.072323 0.425424 -0.254117 19 6 0 2.923268 1.666933 -0.325375 20 6 0 3.452472 2.104656 1.041895 21 1 0 4.063628 1.305175 1.472890 22 1 0 4.067212 3.009802 0.958397 23 1 0 2.621621 2.321865 1.723855 24 1 0 3.756805 1.475034 -1.007516 25 1 0 2.306083 2.461391 -0.761768 26 1 0 1.736901 0.033269 0.689414 27 1 0 1.773320 -0.090450 -1.149909 28 35 0 3.914525 -1.255798 -0.052381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0680633 0.1545271 0.1373527 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.5387764087 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000708 -0.000122 0.000164 Ang= 0.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80942201 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027020 -0.000426040 0.000043904 2 6 -0.000139246 0.000547993 -0.000015847 3 6 0.000164754 -0.000369020 -0.000017995 4 6 -0.000095068 0.000226244 0.000005838 5 6 0.000091069 0.000400577 0.000115135 6 6 -0.000555084 -0.001199636 0.000015914 7 8 0.000738041 0.000536644 0.000133624 8 6 0.000061227 0.000193572 -0.000042186 9 6 -0.000054157 0.000278999 0.000033688 10 1 0.000003295 -0.000099724 -0.000021796 11 1 0.000010952 0.000000305 -0.000038274 12 1 -0.000005908 -0.000029395 -0.000005560 13 1 -0.000024706 -0.000050373 -0.000044086 14 8 0.000041008 -0.000101046 -0.000022233 15 1 0.000003957 0.000005921 0.000030009 16 1 0.000001664 0.000089016 0.000092713 17 1 0.000045214 0.000080848 -0.000069013 18 6 -0.000185539 0.000488693 -0.000955748 19 6 0.000589589 0.000351441 0.000030449 20 6 0.000089523 -0.000069191 0.000139168 21 1 -0.000198698 -0.000051722 -0.000004753 22 1 -0.000037459 -0.000116478 -0.000140544 23 1 -0.000041871 0.000023689 -0.000109820 24 1 0.000194009 -0.000114731 -0.000314361 25 1 -0.000509031 -0.000273649 0.000333215 26 1 -0.000121571 -0.000148145 -0.000010203 27 1 0.000134673 -0.000066776 0.000320853 28 35 -0.000227658 -0.000108017 0.000517907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199636 RMS 0.000279565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000346641 RMS 0.000100149 Search for a saddle point. Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00336 0.00219 0.00402 0.01041 0.01243 Eigenvalues --- 0.01644 0.01679 0.01780 0.01931 0.01947 Eigenvalues --- 0.02039 0.02081 0.02125 0.02169 0.02179 Eigenvalues --- 0.02588 0.02934 0.03565 0.04131 0.04655 Eigenvalues --- 0.05376 0.05456 0.05727 0.05737 0.06364 Eigenvalues --- 0.06953 0.07253 0.07393 0.08078 0.08427 Eigenvalues --- 0.09506 0.10623 0.12390 0.14430 0.15989 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16094 0.16114 0.20201 Eigenvalues --- 0.21999 0.22917 0.23989 0.24892 0.24999 Eigenvalues --- 0.25000 0.25002 0.25146 0.28573 0.29095 Eigenvalues --- 0.32383 0.34019 0.34027 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35001 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42200 0.42452 0.46698 0.49172 Eigenvalues --- 0.69980 0.77457 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D64 D71 1 -0.35312 0.30980 -0.26483 -0.25076 -0.24864 D69 D65 D67 D63 D68 1 -0.24009 -0.23458 -0.23402 -0.22602 -0.21784 RFO step: Lambda0=1.010829166D-05 Lambda=-4.24645827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701156 RMS(Int)= 0.00015261 Iteration 2 RMS(Cart)= 0.00020187 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89856 -0.00010 0.00000 -0.00025 -0.00025 2.89832 R2 2.06446 -0.00001 0.00000 -0.00003 -0.00003 2.06443 R3 2.07226 0.00003 0.00000 0.00026 0.00026 2.07252 R4 2.07343 -0.00002 0.00000 -0.00019 -0.00019 2.07324 R5 2.76638 -0.00001 0.00000 -0.00040 -0.00040 2.76598 R6 2.33264 -0.00005 0.00000 0.00011 0.00011 2.33275 R7 2.67493 -0.00009 0.00000 -0.00002 -0.00003 2.67490 R8 2.67242 -0.00003 0.00000 0.00011 0.00011 2.67253 R9 2.60644 0.00002 0.00000 -0.00008 -0.00008 2.60636 R10 2.05674 0.00004 0.00000 0.00020 0.00020 2.05694 R11 2.71340 -0.00008 0.00000 0.00037 0.00037 2.71377 R12 2.05456 0.00000 0.00000 0.00004 0.00004 2.05460 R13 2.43760 0.00035 0.00000 -0.00045 -0.00045 2.43714 R14 2.71256 -0.00008 0.00000 0.00041 0.00042 2.71298 R15 3.89075 -0.00020 0.00000 0.01622 0.01622 3.90697 R16 4.24319 -0.00019 0.00000 -0.00208 -0.00208 4.24111 R17 2.60820 -0.00001 0.00000 -0.00013 -0.00013 2.60807 R18 2.05266 -0.00004 0.00000 -0.00002 -0.00002 2.05264 R19 2.05396 -0.00001 0.00000 -0.00001 -0.00001 2.05395 R20 2.84749 0.00009 0.00000 -0.00037 -0.00038 2.84712 R21 2.03226 -0.00005 0.00000 -0.00018 -0.00018 2.03208 R22 2.03352 0.00001 0.00000 -0.00010 -0.00010 2.03342 R23 4.72844 0.00034 0.00000 -0.01283 -0.01282 4.71562 R24 2.89140 -0.00028 0.00000 -0.00109 -0.00109 2.89030 R25 2.06744 -0.00006 0.00000 0.00046 0.00047 2.06791 R26 2.07226 -0.00032 0.00000 -0.00004 -0.00004 2.07222 R27 2.06874 0.00003 0.00000 -0.00002 -0.00002 2.06872 R28 2.07368 -0.00003 0.00000 -0.00009 -0.00009 2.07359 R29 2.07230 0.00011 0.00000 0.00043 0.00043 2.07273 R30 5.47519 0.00027 0.00000 0.02018 0.02017 5.49536 A1 1.88944 -0.00002 0.00000 -0.00011 -0.00011 1.88933 A2 1.94932 -0.00020 0.00000 -0.00247 -0.00247 1.94685 A3 1.94223 0.00017 0.00000 0.00216 0.00216 1.94439 A4 1.90751 0.00005 0.00000 -0.00046 -0.00047 1.90705 A5 1.90404 0.00001 0.00000 0.00104 0.00104 1.90508 A6 1.87081 0.00001 0.00000 -0.00012 -0.00012 1.87068 A7 2.07035 -0.00016 0.00000 -0.00089 -0.00090 2.06946 A8 2.06517 0.00008 0.00000 0.00029 0.00029 2.06546 A9 2.14766 0.00008 0.00000 0.00061 0.00061 2.14827 A10 2.15605 -0.00008 0.00000 -0.00034 -0.00034 2.15571 A11 2.08608 0.00002 0.00000 0.00016 0.00016 2.08624 A12 2.04105 0.00006 0.00000 0.00020 0.00019 2.04124 A13 2.12360 -0.00003 0.00000 -0.00009 -0.00009 2.12351 A14 2.09068 -0.00001 0.00000 -0.00017 -0.00017 2.09051 A15 2.06891 0.00004 0.00000 0.00026 0.00026 2.06917 A16 2.12762 -0.00001 0.00000 0.00017 0.00018 2.12780 A17 2.11316 0.00000 0.00000 -0.00004 -0.00004 2.11312 A18 2.04241 0.00001 0.00000 -0.00013 -0.00014 2.04227 A19 2.08607 -0.00009 0.00000 0.00061 0.00055 2.08662 A20 2.02277 0.00004 0.00000 -0.00029 -0.00033 2.02244 A21 2.17428 0.00005 0.00000 -0.00012 -0.00018 2.17411 A22 2.13571 -0.00020 0.00000 -0.00229 -0.00228 2.13342 A23 1.02200 -0.00001 0.00000 -0.00196 -0.00197 1.02003 A24 2.11711 0.00000 0.00000 0.00020 0.00021 2.11732 A25 2.07542 -0.00001 0.00000 -0.00032 -0.00033 2.07509 A26 2.09065 0.00001 0.00000 0.00012 0.00012 2.09077 A27 2.13420 -0.00005 0.00000 -0.00014 -0.00014 2.13406 A28 2.04980 0.00001 0.00000 -0.00013 -0.00013 2.04967 A29 2.09919 0.00004 0.00000 0.00027 0.00027 2.09945 A30 1.61834 -0.00004 0.00000 -0.00172 -0.00173 1.61662 A31 1.53258 0.00000 0.00000 -0.00928 -0.00927 1.52330 A32 1.55060 0.00013 0.00000 -0.00148 -0.00147 1.54913 A33 2.11539 0.00011 0.00000 0.00196 0.00192 2.11731 A34 2.10893 -0.00009 0.00000 -0.00194 -0.00196 2.10697 A35 1.71291 0.00000 0.00000 0.00490 0.00490 1.71781 A36 2.05882 -0.00002 0.00000 -0.00015 -0.00019 2.05863 A37 1.48457 0.00008 0.00000 0.00557 0.00556 1.49013 A38 1.52035 -0.00017 0.00000 0.00191 0.00193 1.52229 A39 1.97010 -0.00005 0.00000 0.00119 0.00117 1.97126 A40 1.89149 0.00002 0.00000 0.00117 0.00118 1.89267 A41 1.87328 -0.00006 0.00000 -0.00064 -0.00064 1.87264 A42 1.92179 0.00007 0.00000 0.00121 0.00122 1.92301 A43 1.92092 0.00006 0.00000 -0.00033 -0.00032 1.92060 A44 1.88363 -0.00005 0.00000 -0.00282 -0.00283 1.88080 A45 1.91344 -0.00013 0.00000 0.00002 0.00002 1.91345 A46 1.94093 -0.00015 0.00000 -0.00131 -0.00131 1.93962 A47 1.92872 -0.00004 0.00000 -0.00095 -0.00096 1.92776 A48 1.89610 0.00022 0.00000 0.00315 0.00315 1.89925 A49 1.89948 0.00006 0.00000 -0.00033 -0.00033 1.89915 A50 1.88429 0.00006 0.00000 -0.00050 -0.00050 1.88379 A51 1.57205 0.00006 0.00000 -0.01001 -0.01000 1.56205 A52 1.68479 0.00008 0.00000 0.00625 0.00625 1.69104 A53 0.79548 -0.00003 0.00000 -0.00138 -0.00141 0.79407 A54 3.15770 -0.00021 0.00000 -0.00425 -0.00425 3.15345 A55 3.33125 -0.00003 0.00000 0.00318 0.00317 3.33443 A56 3.02953 -0.00008 0.00000 -0.00538 -0.00540 3.02413 A57 3.11064 0.00009 0.00000 -0.00204 -0.00205 3.10859 D1 -3.11049 -0.00004 0.00000 -0.02297 -0.02297 -3.13346 D2 0.02964 0.00008 0.00000 -0.01876 -0.01876 0.01088 D3 -1.00962 -0.00012 0.00000 -0.02513 -0.02513 -1.03475 D4 2.13052 0.00000 0.00000 -0.02092 -0.02092 2.10959 D5 1.08043 -0.00014 0.00000 -0.02548 -0.02549 1.05494 D6 -2.06262 -0.00001 0.00000 -0.02128 -0.02128 -2.08390 D7 -0.00856 0.00009 0.00000 0.00547 0.00547 -0.00309 D8 3.13726 0.00005 0.00000 0.00106 0.00106 3.13832 D9 3.13457 -0.00004 0.00000 0.00105 0.00105 3.13562 D10 -0.00280 -0.00008 0.00000 -0.00336 -0.00336 -0.00616 D11 -3.14121 0.00003 0.00000 0.00095 0.00095 -3.14025 D12 0.00113 -0.00002 0.00000 -0.00073 -0.00073 0.00040 D13 -0.00374 0.00007 0.00000 0.00526 0.00526 0.00152 D14 3.13860 0.00003 0.00000 0.00358 0.00358 -3.14101 D15 -3.14121 -0.00004 0.00000 -0.00156 -0.00156 3.14042 D16 -0.00100 0.00003 0.00000 0.00163 0.00163 0.00063 D17 0.00433 -0.00008 0.00000 -0.00568 -0.00568 -0.00135 D18 -3.13864 -0.00001 0.00000 -0.00250 -0.00249 -3.14113 D19 -0.00129 0.00002 0.00000 0.00190 0.00190 0.00061 D20 -3.14099 -0.00001 0.00000 -0.00030 -0.00030 -3.14129 D21 3.13957 0.00007 0.00000 0.00356 0.00356 -3.14005 D22 -0.00013 0.00004 0.00000 0.00136 0.00136 0.00123 D23 3.13590 0.00016 0.00000 0.00923 0.00923 -3.13806 D24 0.00559 -0.00011 0.00000 -0.00841 -0.00841 -0.00281 D25 -0.00751 0.00019 0.00000 0.01134 0.01134 0.00383 D26 -3.13782 -0.00009 0.00000 -0.00630 -0.00629 3.13908 D27 3.13413 -0.00019 0.00000 -0.03155 -0.03155 3.10258 D28 -0.01980 0.00010 0.00000 -0.01227 -0.01228 -0.03208 D29 -0.00500 0.00011 0.00000 0.00798 0.00797 0.00298 D30 3.13296 0.00010 0.00000 0.00860 0.00859 3.14154 D31 -3.13466 -0.00017 0.00000 -0.01067 -0.01066 3.13787 D32 0.00330 -0.00018 0.00000 -0.01006 -0.01004 -0.00675 D33 2.83585 -0.00027 0.00000 -0.02890 -0.02894 2.80691 D34 -0.39438 -0.00001 0.00000 -0.01337 -0.01333 -0.40771 D35 -3.05451 -0.00007 0.00000 -0.00769 -0.00771 -3.06222 D36 -0.94012 0.00004 0.00000 -0.00600 -0.00601 -0.94613 D37 1.12006 0.00002 0.00000 -0.00568 -0.00568 1.11439 D38 0.19914 0.00001 0.00000 -0.00231 -0.00231 0.19683 D39 2.31353 0.00012 0.00000 -0.00062 -0.00061 2.31292 D40 -1.90946 0.00010 0.00000 -0.00029 -0.00028 -1.90974 D41 -0.27682 -0.00007 0.00000 0.00305 0.00305 -0.27377 D42 2.89141 -0.00003 0.00000 -0.00962 -0.00962 2.88180 D43 -0.14449 0.00005 0.00000 -0.00463 -0.00462 -0.14911 D44 0.00011 -0.00002 0.00000 -0.00108 -0.00107 -0.00096 D45 -3.14006 -0.00008 0.00000 -0.00435 -0.00435 3.13877 D46 -3.13781 -0.00001 0.00000 -0.00170 -0.00169 -3.13951 D47 0.00520 -0.00007 0.00000 -0.00497 -0.00497 0.00023 D48 1.74919 -0.00004 0.00000 0.00506 0.00505 1.75424 D49 -2.40059 0.00003 0.00000 0.00821 0.00821 -2.39238 D50 -0.37044 -0.00005 0.00000 0.00517 0.00516 -0.36528 D51 0.19429 -0.00003 0.00000 0.01688 0.01689 0.21118 D52 2.32770 0.00004 0.00000 0.02003 0.02004 2.34775 D53 -1.92534 -0.00004 0.00000 0.01699 0.01700 -1.90834 D54 -2.95834 0.00008 0.00000 0.00221 0.00221 -2.95613 D55 -0.82493 0.00016 0.00000 0.00537 0.00537 -0.81956 D56 1.20522 0.00008 0.00000 0.00232 0.00232 1.20754 D57 -1.36146 -0.00014 0.00000 0.00710 0.00711 -1.35435 D58 0.77195 -0.00006 0.00000 0.01025 0.01027 0.78222 D59 2.80210 -0.00014 0.00000 0.00721 0.00722 2.80931 D60 -0.35756 0.00004 0.00000 -0.00300 -0.00299 -0.36055 D61 -2.46695 -0.00008 0.00000 -0.00555 -0.00555 -2.47250 D62 1.74980 -0.00008 0.00000 -0.00457 -0.00456 1.74524 D63 1.04482 -0.00002 0.00000 0.00776 0.00776 1.05258 D64 -3.14122 0.00007 0.00000 0.01087 0.01087 -3.13036 D65 -1.04880 0.00002 0.00000 0.00875 0.00875 -1.04004 D66 -1.07150 -0.00007 0.00000 0.00457 0.00457 -1.06693 D67 1.02565 0.00002 0.00000 0.00768 0.00768 1.03333 D68 3.11807 -0.00003 0.00000 0.00557 0.00556 3.12364 D69 3.13725 -0.00008 0.00000 0.00750 0.00750 -3.13843 D70 -1.04879 0.00001 0.00000 0.01061 0.01061 -1.03818 D71 1.04364 -0.00005 0.00000 0.00849 0.00850 1.05213 D72 -0.63892 0.00003 0.00000 -0.00254 -0.00251 -0.64143 D73 1.52371 0.00003 0.00000 0.00050 0.00052 1.52423 D74 -2.66236 0.00011 0.00000 -0.00091 -0.00088 -2.66324 D75 0.34028 0.00005 0.00000 -0.00278 -0.00279 0.33748 D76 -1.80992 0.00011 0.00000 -0.00362 -0.00362 -1.81354 D77 2.37560 0.00002 0.00000 -0.00318 -0.00319 2.37241 D78 0.49745 -0.00003 0.00000 0.00378 0.00379 0.50123 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.097624 0.001800 NO RMS Displacement 0.017028 0.001200 NO Predicted change in Energy=-1.630209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153733 0.043625 0.090161 2 6 0 -0.073586 0.011337 1.621449 3 6 0 1.246679 -0.007014 2.253083 4 6 0 2.461098 -0.000223 1.525912 5 6 0 3.685352 -0.019703 2.160806 6 6 0 3.797860 -0.048661 3.592163 7 8 0 4.966124 -0.062106 4.138289 8 6 0 2.559272 -0.052391 4.318087 9 6 0 1.344292 -0.032823 3.663716 10 1 0 0.416528 -0.038647 4.229914 11 1 0 2.587268 -0.073916 5.403726 12 1 0 4.612297 -0.013985 1.592609 13 1 0 2.439542 0.019956 0.437826 14 8 0 -1.127942 -0.000931 2.263335 15 1 0 -1.207612 0.062180 -0.196957 16 1 0 0.348936 0.927448 -0.320934 17 1 0 0.325027 -0.837681 -0.354524 18 6 0 5.225063 -0.035592 6.189316 19 6 0 6.724164 0.053968 6.068467 20 6 0 7.254763 1.474327 6.269363 21 1 0 6.985580 1.829536 7.269254 22 1 0 8.346489 1.507388 6.163987 23 1 0 6.822843 2.153756 5.524461 24 1 0 7.171688 -0.623490 6.802120 25 1 0 6.993004 -0.309861 5.069557 26 1 0 4.611801 0.847603 6.203861 27 1 0 4.733825 -0.991605 6.240197 28 35 0 5.053218 0.048932 8.677357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533723 0.000000 3 C 2.577198 1.463694 0.000000 4 C 2.983395 2.536510 1.415498 0.000000 5 C 4.362357 3.797563 2.440451 1.379227 0.000000 6 C 5.280873 4.344584 2.881560 2.461437 1.436064 7 O 6.527745 5.633699 4.170289 3.619876 2.356399 8 C 5.024438 3.769332 2.447285 2.794387 2.433719 9 C 3.875593 2.486601 1.414242 2.412162 2.781992 10 H 4.179656 2.654581 2.144298 3.390187 3.868693 11 H 5.980040 4.625261 3.424647 3.880565 3.424217 12 H 4.997571 4.686040 3.429819 2.152277 1.087247 13 H 2.616583 2.777922 2.172281 1.088486 2.126564 14 O 2.381964 1.234437 2.374651 3.664014 4.814423 15 H 1.092447 2.143642 3.468577 4.053591 5.432021 16 H 1.096731 2.188752 2.881792 2.955104 4.264715 17 H 1.097112 2.187280 2.887744 2.966509 4.276419 18 C 8.132491 6.995948 5.596631 5.421078 4.312755 19 C 9.112942 8.123250 6.675606 6.229885 4.950719 20 C 9.752706 8.800463 7.377124 6.903177 5.643852 21 H 10.280985 9.221463 7.840272 7.536905 6.356684 22 H 10.549300 9.683516 8.245962 7.643459 6.331166 23 H 9.091583 8.208788 6.816483 6.297050 5.087431 24 H 9.957772 8.929521 7.495299 7.100457 5.836171 25 H 8.717522 7.869518 6.406598 5.761204 4.414248 26 H 7.793204 6.606867 5.259569 5.218002 4.237549 27 H 7.923564 6.741656 5.387641 5.326594 4.322652 28 Br 10.042524 8.721890 7.467540 7.606883 6.658919 6 7 8 9 10 6 C 0.000000 7 O 1.289681 0.000000 8 C 1.435646 2.413578 0.000000 9 C 2.454662 3.652910 1.380131 0.000000 10 H 3.440964 4.550580 2.144602 1.086904 0.000000 11 H 2.178975 2.694518 1.086213 2.138764 2.468034 12 H 2.159334 2.570602 3.412421 3.869069 4.955852 13 H 3.435051 4.481493 3.882782 3.407158 4.298366 14 O 5.102116 6.376272 4.221398 2.841483 2.500848 15 H 6.278890 7.544854 5.881171 4.628827 4.716480 16 H 5.306617 6.494791 5.231270 4.217854 4.652755 17 H 5.315962 6.505895 5.238495 4.222908 4.654450 18 C 2.963492 2.067478 3.257026 4.630232 5.192425 19 C 3.834823 2.613381 4.519011 5.893503 6.570778 20 C 4.630019 3.484246 5.309047 6.632840 7.294512 21 H 5.216338 4.178451 5.642981 6.949274 7.475302 22 H 5.452119 4.241890 6.271534 7.593048 8.307536 23 H 4.211288 3.206076 4.949794 6.185307 6.893719 24 H 4.692224 3.503663 5.269815 6.645074 7.251929 25 H 3.529854 2.244300 4.504328 5.827614 6.635405 26 H 2.878673 2.284667 2.928994 4.231324 4.720405 27 H 2.962644 2.309967 3.050460 4.364224 4.856791 28 Br 5.238764 4.541261 5.023272 6.236939 6.425442 11 12 13 14 15 11 H 0.000000 12 H 4.316126 0.000000 13 H 4.968983 2.460800 0.000000 14 O 4.865200 5.779307 4.007476 0.000000 15 H 6.766630 6.089309 3.702224 2.462391 0.000000 16 H 6.227727 4.766989 2.402060 3.117933 1.785189 17 H 6.233660 4.780218 2.415478 3.108771 1.784252 18 C 2.752559 4.637420 6.390762 7.468279 9.064952 19 C 4.191913 4.949535 7.075539 8.725687 10.107852 20 C 4.993185 5.574023 7.701193 9.407146 10.743335 21 H 5.142807 6.423032 8.402943 9.707681 11.224805 22 H 6.020560 6.095594 8.360227 10.356397 11.568538 23 H 4.787190 5.004506 7.045586 8.859605 10.079560 24 H 4.824359 5.836178 7.956850 9.480084 10.939373 25 H 4.424686 4.224272 6.503516 8.597679 9.753188 26 H 2.363926 4.691053 6.216982 7.013730 8.686365 27 H 2.479827 4.750850 6.320957 7.152424 8.823156 28 Br 4.100324 7.098733 8.644189 8.907800 10.860553 16 17 18 19 20 16 H 0.000000 17 H 1.765610 0.000000 18 C 8.190691 8.214350 0.000000 19 C 9.068127 9.110368 1.506628 0.000000 20 C 9.561461 9.861162 2.530997 1.529482 0.000000 21 H 10.122735 10.468954 2.782874 2.159368 1.094722 22 H 10.312680 10.598782 3.482059 2.180251 1.097298 23 H 8.808175 9.259200 2.790731 2.171357 1.096840 24 H 9.984650 9.906573 2.123794 1.094291 2.166003 25 H 8.644765 8.611688 2.110616 1.096571 2.165959 26 H 7.794315 8.014302 1.075331 2.260589 2.717043 27 H 8.121481 7.934200 1.076041 2.254809 3.526585 28 Br 10.191727 10.233120 2.495400 3.098127 3.560476 21 22 23 24 25 21 H 0.000000 22 H 1.782546 0.000000 23 H 1.782107 1.774340 0.000000 24 H 2.504035 2.515555 3.076882 0.000000 25 H 3.068509 2.516365 2.511036 1.769764 0.000000 26 H 2.781021 3.792730 2.656374 3.012482 2.880364 27 H 3.753425 4.393417 3.843120 2.528723 2.634210 28 Br 2.981162 4.392011 4.183612 2.908020 4.111900 26 27 28 26 H 0.000000 27 H 1.843610 0.000000 28 Br 2.636457 2.669172 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.040201 0.109909 0.115747 2 6 0 -4.800013 -0.791922 0.146425 3 6 0 -3.480452 -0.172221 0.015548 4 6 0 -3.283300 1.220565 -0.142298 5 6 0 -2.021520 1.764084 -0.263812 6 6 0 -0.838626 0.950221 -0.237968 7 8 0 0.319158 1.506909 -0.351599 8 6 0 -1.051825 -0.460069 -0.074539 9 6 0 -2.322928 -0.984219 0.045156 10 1 0 -2.465265 -2.055009 0.165609 11 1 0 -0.190623 -1.121508 -0.048330 12 1 0 -1.881254 2.835483 -0.384375 13 1 0 -4.142405 1.888351 -0.170650 14 8 0 -4.963170 -2.008475 0.277630 15 1 0 -6.924576 -0.520398 0.234214 16 1 0 -6.016437 0.854953 0.920213 17 1 0 -6.113247 0.658191 -0.831726 18 6 0 2.077655 0.423718 -0.257545 19 6 0 2.927691 1.665201 -0.335573 20 6 0 3.461861 2.108723 1.027243 21 1 0 4.081679 1.314510 1.455572 22 1 0 4.066382 3.020092 0.937670 23 1 0 2.632802 2.319499 1.713750 24 1 0 3.757861 1.473728 -1.022326 25 1 0 2.308149 2.457561 -0.772380 26 1 0 1.731794 0.041623 0.686234 27 1 0 1.778652 -0.094849 -1.151720 28 35 0 3.907387 -1.258961 -0.039152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655467 0.1547723 0.1374661 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.6925526099 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000058 0.000247 Ang= -0.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80943130 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039658 -0.000163351 -0.000011396 2 6 -0.000035076 -0.000250352 -0.000015908 3 6 0.000038998 0.000177893 0.000030084 4 6 0.000000135 -0.000185901 -0.000032145 5 6 0.000016316 -0.000316975 0.000029083 6 6 -0.000136509 0.001256452 -0.000009712 7 8 0.000306605 -0.000399312 -0.000160212 8 6 0.000012321 -0.000290707 -0.000036132 9 6 0.000001546 -0.000178501 0.000012226 10 1 -0.000002239 0.000057501 -0.000004864 11 1 -0.000006737 -0.000038466 -0.000015821 12 1 -0.000001487 0.000022289 0.000001235 13 1 0.000001236 0.000071156 0.000038705 14 8 0.000027012 0.000133892 0.000000375 15 1 -0.000002120 0.000051104 -0.000012375 16 1 -0.000000843 0.000074386 -0.000011394 17 1 -0.000012289 0.000079246 0.000006700 18 6 -0.000086390 0.000135806 0.000057792 19 6 0.000570120 -0.000003819 -0.000125776 20 6 -0.000007085 0.000050255 -0.000049322 21 1 -0.000036768 0.000055874 -0.000038348 22 1 -0.000014922 0.000023707 0.000093036 23 1 0.000044153 -0.000023498 -0.000014753 24 1 0.000064116 0.000036361 -0.000158247 25 1 -0.000625082 -0.000165342 0.000226704 26 1 -0.000074724 -0.000052121 -0.000057059 27 1 0.000075432 -0.000049247 0.000099200 28 35 -0.000076060 -0.000108328 0.000158322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256452 RMS 0.000197282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280105 RMS 0.000069673 Search for a saddle point. Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00451 0.00133 0.00408 0.01040 0.01243 Eigenvalues --- 0.01644 0.01745 0.01930 0.01946 0.01959 Eigenvalues --- 0.02054 0.02082 0.02146 0.02169 0.02275 Eigenvalues --- 0.02627 0.02937 0.03561 0.04136 0.04661 Eigenvalues --- 0.05358 0.05455 0.05727 0.05735 0.06358 Eigenvalues --- 0.06953 0.07252 0.07392 0.08077 0.08421 Eigenvalues --- 0.09515 0.10656 0.12390 0.14430 0.15991 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16094 0.16115 0.20199 Eigenvalues --- 0.22000 0.22917 0.23991 0.24892 0.24999 Eigenvalues --- 0.25000 0.25008 0.25146 0.28577 0.29095 Eigenvalues --- 0.32367 0.34019 0.34029 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42200 0.42452 0.46698 0.49172 Eigenvalues --- 0.69983 0.77506 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D64 D71 1 -0.35632 0.30156 -0.24124 -0.23573 -0.22482 D65 D69 D52 D67 D63 1 -0.21931 -0.21569 -0.21218 -0.21173 -0.21018 RFO step: Lambda0=8.827125671D-07 Lambda=-2.17371128D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849293 RMS(Int)= 0.00005247 Iteration 2 RMS(Cart)= 0.00005916 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00004 0.00000 0.00006 0.00006 2.89837 R2 2.06443 0.00001 0.00000 0.00000 0.00000 2.06443 R3 2.07252 0.00006 0.00000 0.00016 0.00016 2.07268 R4 2.07324 -0.00007 0.00000 -0.00018 -0.00018 2.07306 R5 2.76598 0.00007 0.00000 0.00034 0.00034 2.76632 R6 2.33275 -0.00003 0.00000 -0.00011 -0.00011 2.33264 R7 2.67490 0.00000 0.00000 -0.00006 -0.00006 2.67484 R8 2.67253 0.00000 0.00000 -0.00011 -0.00011 2.67242 R9 2.60636 0.00002 0.00000 0.00006 0.00006 2.60642 R10 2.05694 -0.00004 0.00000 -0.00012 -0.00012 2.05682 R11 2.71377 -0.00002 0.00000 -0.00030 -0.00029 2.71348 R12 2.05460 0.00000 0.00000 -0.00002 -0.00002 2.05458 R13 2.43714 0.00014 0.00000 0.00064 0.00064 2.43779 R14 2.71298 -0.00002 0.00000 -0.00033 -0.00032 2.71265 R15 3.90697 0.00019 0.00000 -0.00791 -0.00791 3.89905 R16 4.24111 -0.00016 0.00000 -0.00280 -0.00280 4.23831 R17 2.60807 0.00000 0.00000 0.00011 0.00011 2.60818 R18 2.05264 -0.00002 0.00000 -0.00007 -0.00007 2.05258 R19 2.05395 0.00000 0.00000 -0.00002 -0.00002 2.05393 R20 2.84712 0.00010 0.00000 0.00034 0.00034 2.84745 R21 2.03208 0.00000 0.00000 0.00002 0.00002 2.03210 R22 2.03342 0.00001 0.00000 0.00003 0.00003 2.03345 R23 4.71562 0.00010 0.00000 0.00807 0.00807 4.72369 R24 2.89030 0.00009 0.00000 0.00042 0.00042 2.89072 R25 2.06791 -0.00008 0.00000 -0.00007 -0.00007 2.06784 R26 2.07222 -0.00028 0.00000 -0.00025 -0.00025 2.07197 R27 2.06872 -0.00001 0.00000 -0.00007 -0.00007 2.06866 R28 2.07359 -0.00002 0.00000 -0.00006 -0.00006 2.07353 R29 2.07273 -0.00002 0.00000 -0.00001 -0.00001 2.07271 R30 5.49536 0.00009 0.00000 0.00321 0.00321 5.49857 A1 1.88933 0.00002 0.00000 0.00011 0.00011 1.88944 A2 1.94685 -0.00004 0.00000 -0.00076 -0.00076 1.94609 A3 1.94439 0.00005 0.00000 0.00076 0.00076 1.94515 A4 1.90705 -0.00003 0.00000 -0.00049 -0.00049 1.90656 A5 1.90508 0.00001 0.00000 0.00041 0.00041 1.90549 A6 1.87068 0.00000 0.00000 -0.00004 -0.00004 1.87065 A7 2.06946 0.00009 0.00000 0.00032 0.00032 2.06977 A8 2.06546 -0.00003 0.00000 0.00000 0.00000 2.06546 A9 2.14827 -0.00006 0.00000 -0.00031 -0.00031 2.14796 A10 2.15571 0.00006 0.00000 0.00017 0.00018 2.15588 A11 2.08624 -0.00004 0.00000 -0.00016 -0.00016 2.08608 A12 2.04124 -0.00002 0.00000 -0.00001 -0.00001 2.04123 A13 2.12351 0.00000 0.00000 -0.00008 -0.00008 2.12343 A14 2.09051 0.00000 0.00000 0.00009 0.00009 2.09060 A15 2.06917 0.00000 0.00000 -0.00001 -0.00001 2.06915 A16 2.12780 0.00001 0.00000 -0.00003 -0.00002 2.12778 A17 2.11312 0.00000 0.00000 0.00000 -0.00001 2.11311 A18 2.04227 -0.00001 0.00000 0.00003 0.00003 2.04230 A19 2.08662 -0.00004 0.00000 -0.00060 -0.00064 2.08598 A20 2.02244 -0.00001 0.00000 0.00024 0.00022 2.02266 A21 2.17411 0.00005 0.00000 0.00045 0.00041 2.17452 A22 2.13342 0.00006 0.00000 -0.00211 -0.00211 2.13131 A23 1.02003 -0.00007 0.00000 0.00078 0.00078 1.02081 A24 2.11732 0.00001 0.00000 -0.00018 -0.00018 2.11714 A25 2.07509 0.00000 0.00000 0.00035 0.00035 2.07544 A26 2.09077 -0.00001 0.00000 -0.00016 -0.00017 2.09060 A27 2.13406 0.00001 0.00000 0.00008 0.00008 2.13414 A28 2.04967 -0.00001 0.00000 -0.00001 -0.00001 2.04966 A29 2.09945 0.00000 0.00000 -0.00007 -0.00006 2.09939 A30 1.61662 -0.00006 0.00000 0.00120 0.00120 1.61782 A31 1.52330 0.00000 0.00000 0.00119 0.00119 1.52449 A32 1.54913 0.00007 0.00000 0.00370 0.00370 1.55284 A33 2.11731 0.00004 0.00000 0.00027 0.00026 2.11758 A34 2.10697 -0.00004 0.00000 -0.00024 -0.00025 2.10672 A35 1.71781 0.00000 0.00000 -0.00134 -0.00134 1.71647 A36 2.05863 0.00000 0.00000 0.00012 0.00012 2.05875 A37 1.49013 0.00007 0.00000 -0.00171 -0.00171 1.48842 A38 1.52229 -0.00007 0.00000 -0.00299 -0.00299 1.51930 A39 1.97126 0.00000 0.00000 0.00028 0.00028 1.97154 A40 1.89267 0.00000 0.00000 0.00015 0.00014 1.89281 A41 1.87264 -0.00010 0.00000 -0.00159 -0.00160 1.87105 A42 1.92301 0.00003 0.00000 0.00062 0.00062 1.92363 A43 1.92060 0.00008 0.00000 0.00044 0.00044 1.92105 A44 1.88080 0.00000 0.00000 0.00004 0.00004 1.88084 A45 1.91345 0.00005 0.00000 -0.00011 -0.00011 1.91334 A46 1.93962 0.00005 0.00000 0.00023 0.00023 1.93985 A47 1.92776 -0.00002 0.00000 0.00004 0.00004 1.92781 A48 1.89925 -0.00005 0.00000 -0.00039 -0.00039 1.89887 A49 1.89915 -0.00002 0.00000 0.00017 0.00017 1.89931 A50 1.88379 -0.00001 0.00000 0.00006 0.00006 1.88385 A51 1.56205 0.00005 0.00000 0.00065 0.00065 1.56270 A52 1.69104 0.00021 0.00000 -0.00050 -0.00050 1.69054 A53 0.79407 -0.00001 0.00000 -0.00066 -0.00066 0.79341 A54 3.15345 -0.00001 0.00000 -0.00134 -0.00133 3.15212 A55 3.33443 -0.00007 0.00000 -0.00014 -0.00014 3.33429 A56 3.02413 0.00000 0.00000 -0.00270 -0.00271 3.02143 A57 3.10859 0.00006 0.00000 -0.00066 -0.00066 3.10793 D1 -3.13346 0.00007 0.00000 -0.01448 -0.01448 3.13524 D2 0.01088 -0.00001 0.00000 -0.01698 -0.01698 -0.00609 D3 -1.03475 0.00002 0.00000 -0.01547 -0.01547 -1.05022 D4 2.10959 -0.00007 0.00000 -0.01797 -0.01797 2.09163 D5 1.05494 0.00002 0.00000 -0.01552 -0.01552 1.03942 D6 -2.08390 -0.00006 0.00000 -0.01802 -0.01802 -2.10192 D7 -0.00309 -0.00004 0.00000 -0.00081 -0.00081 -0.00390 D8 3.13832 -0.00001 0.00000 0.00060 0.00060 3.13892 D9 3.13562 0.00005 0.00000 0.00181 0.00181 3.13743 D10 -0.00616 0.00008 0.00000 0.00322 0.00322 -0.00294 D11 -3.14025 -0.00003 0.00000 -0.00178 -0.00178 3.14116 D12 0.00040 0.00001 0.00000 0.00056 0.00056 0.00096 D13 0.00152 -0.00006 0.00000 -0.00315 -0.00315 -0.00163 D14 -3.14101 -0.00001 0.00000 -0.00081 -0.00081 3.14136 D15 3.14042 0.00003 0.00000 0.00129 0.00129 -3.14148 D16 0.00063 0.00000 0.00000 0.00026 0.00026 0.00089 D17 -0.00135 0.00005 0.00000 0.00260 0.00260 0.00125 D18 -3.14113 0.00003 0.00000 0.00157 0.00157 -3.13956 D19 0.00061 -0.00002 0.00000 -0.00088 -0.00088 -0.00027 D20 -3.14129 0.00000 0.00000 0.00003 0.00004 -3.14125 D21 -3.14005 -0.00007 0.00000 -0.00319 -0.00319 3.13994 D22 0.00123 -0.00005 0.00000 -0.00227 -0.00227 -0.00104 D23 -3.13806 -0.00016 0.00000 -0.00912 -0.00912 3.13600 D24 -0.00281 0.00011 0.00000 0.00527 0.00528 0.00246 D25 0.00383 -0.00018 0.00000 -0.01000 -0.01000 -0.00618 D26 3.13908 0.00009 0.00000 0.00439 0.00439 -3.13972 D27 3.10258 0.00019 0.00000 0.00401 0.00401 3.10659 D28 -0.03208 -0.00011 0.00000 -0.01172 -0.01172 -0.04380 D29 0.00298 -0.00012 0.00000 -0.00580 -0.00580 -0.00282 D30 3.14154 -0.00012 0.00000 -0.00514 -0.00514 3.13640 D31 3.13787 0.00017 0.00000 0.00941 0.00941 -3.13591 D32 -0.00675 0.00017 0.00000 0.01007 0.01007 0.00332 D33 2.80691 0.00010 0.00000 0.00321 0.00320 2.81012 D34 -0.40771 -0.00019 0.00000 -0.01427 -0.01425 -0.42196 D35 -3.06222 0.00002 0.00000 -0.00244 -0.00244 -3.06466 D36 -0.94613 0.00006 0.00000 -0.00217 -0.00218 -0.94831 D37 1.11439 0.00005 0.00000 -0.00235 -0.00235 1.11204 D38 0.19683 0.00002 0.00000 0.00027 0.00027 0.19710 D39 2.31292 0.00006 0.00000 0.00053 0.00053 2.31345 D40 -1.90974 0.00006 0.00000 0.00035 0.00035 -1.90939 D41 -0.27377 -0.00008 0.00000 -0.00041 -0.00041 -0.27418 D42 2.88180 0.00004 0.00000 -0.00277 -0.00277 2.87903 D43 -0.14911 0.00005 0.00000 -0.00020 -0.00020 -0.14931 D44 -0.00096 0.00004 0.00000 0.00199 0.00199 0.00103 D45 3.13877 0.00007 0.00000 0.00305 0.00305 -3.14137 D46 -3.13951 0.00004 0.00000 0.00132 0.00133 -3.13818 D47 0.00023 0.00007 0.00000 0.00238 0.00238 0.00261 D48 1.75424 -0.00002 0.00000 -0.00066 -0.00066 1.75357 D49 -2.39238 0.00002 0.00000 0.00042 0.00042 -2.39196 D50 -0.36528 -0.00004 0.00000 -0.00029 -0.00030 -0.36558 D51 0.21118 0.00002 0.00000 -0.00279 -0.00279 0.20838 D52 2.34775 0.00005 0.00000 -0.00171 -0.00171 2.34604 D53 -1.90834 -0.00001 0.00000 -0.00242 -0.00243 -1.91077 D54 -2.95613 0.00002 0.00000 0.00435 0.00435 -2.95178 D55 -0.81956 0.00005 0.00000 0.00543 0.00543 -0.81413 D56 1.20754 -0.00001 0.00000 0.00472 0.00472 1.21226 D57 -1.35435 -0.00007 0.00000 0.00000 0.00000 -1.35435 D58 0.78222 -0.00004 0.00000 0.00108 0.00108 0.78330 D59 2.80931 -0.00010 0.00000 0.00037 0.00037 2.80968 D60 -0.36055 0.00003 0.00000 -0.00040 -0.00040 -0.36096 D61 -2.47250 -0.00002 0.00000 -0.00047 -0.00047 -2.47297 D62 1.74524 -0.00002 0.00000 -0.00112 -0.00112 1.74412 D63 1.05258 -0.00002 0.00000 -0.00852 -0.00852 1.04405 D64 -3.13036 -0.00001 0.00000 -0.00893 -0.00893 -3.13929 D65 -1.04004 -0.00001 0.00000 -0.00868 -0.00868 -1.04873 D66 -1.06693 -0.00003 0.00000 -0.00935 -0.00935 -1.07628 D67 1.03333 -0.00003 0.00000 -0.00976 -0.00976 1.02357 D68 3.12364 -0.00002 0.00000 -0.00951 -0.00951 3.11413 D69 -3.13843 -0.00010 0.00000 -0.01006 -0.01006 3.13469 D70 -1.03818 -0.00009 0.00000 -0.01047 -0.01047 -1.04865 D71 1.05213 -0.00008 0.00000 -0.01022 -0.01022 1.04191 D72 -0.64143 0.00003 0.00000 -0.00180 -0.00180 -0.64323 D73 1.52423 0.00004 0.00000 -0.00095 -0.00095 1.52328 D74 -2.66324 0.00015 0.00000 -0.00002 -0.00002 -2.66327 D75 0.33748 0.00008 0.00000 -0.00025 -0.00025 0.33724 D76 -1.81354 0.00010 0.00000 0.00016 0.00016 -1.81338 D77 2.37241 0.00002 0.00000 -0.00088 -0.00088 2.37153 D78 0.50123 -0.00001 0.00000 0.00077 0.00077 0.50201 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.042838 0.001800 NO RMS Displacement 0.008491 0.001200 NO Predicted change in Energy=-1.046510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155037 0.039506 0.090589 2 6 0 -0.073991 0.006196 1.621837 3 6 0 1.246619 -0.007973 2.253280 4 6 0 2.460962 0.002828 1.526093 5 6 0 3.685273 -0.010699 2.161101 6 6 0 3.797764 -0.036112 3.592372 7 8 0 4.966656 -0.054232 4.137822 8 6 0 2.559433 -0.049699 4.318279 9 6 0 1.344365 -0.035374 3.663814 10 1 0 0.416648 -0.045793 4.230004 11 1 0 2.587278 -0.073940 5.403829 12 1 0 4.612211 -0.001906 1.592950 13 1 0 2.439413 0.023601 0.438080 14 8 0 -1.127921 -0.007690 2.264278 15 1 0 -1.209109 0.039511 -0.196423 16 1 0 0.330871 0.933739 -0.318370 17 1 0 0.340130 -0.831405 -0.356365 18 6 0 5.222257 -0.030124 6.185077 19 6 0 6.722364 0.050451 6.068227 20 6 0 7.261383 1.467716 6.270243 21 1 0 6.984266 1.828019 7.266098 22 1 0 8.354374 1.492572 6.176752 23 1 0 6.842520 2.147882 5.518599 24 1 0 7.163969 -0.630279 6.802379 25 1 0 6.989954 -0.315066 5.069741 26 1 0 4.614207 0.856670 6.200383 27 1 0 4.725712 -0.983254 6.238818 28 35 0 5.047265 0.056287 8.677117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.577620 1.463876 0.000000 4 C 2.984203 2.536763 1.415467 0.000000 5 C 4.363201 3.797783 2.440397 1.379259 0.000000 6 C 5.281367 4.344570 2.881371 2.461314 1.435910 7 O 6.528447 5.634000 4.170410 3.619791 2.356112 8 C 5.024904 3.769462 2.447334 2.794415 2.433609 9 C 3.875790 2.486590 1.414182 2.412073 2.781835 10 H 4.179576 2.654423 2.144229 3.390091 3.868527 11 H 5.980274 4.625174 3.424570 3.880552 3.424161 12 H 4.998545 4.686298 3.429764 2.152293 1.087238 13 H 2.617666 2.778270 2.172258 1.088425 2.126533 14 O 2.381944 1.234379 2.374565 3.664029 4.814301 15 H 1.092448 2.143752 3.468991 4.054359 5.432809 16 H 1.096816 2.188300 2.887698 2.967478 4.276886 17 H 1.097016 2.187774 2.882709 2.955930 4.266284 18 C 8.127910 6.991046 5.591531 5.415900 4.307561 19 C 9.112130 8.121748 6.673906 6.228386 4.949070 20 C 9.758647 8.806329 7.381805 6.906294 5.644406 21 H 10.278928 9.219313 7.837080 7.532547 6.350216 22 H 10.562332 9.695046 8.256238 7.653776 6.339226 23 H 9.103534 8.222512 6.828186 6.303920 5.089251 24 H 9.953119 8.923631 7.489767 7.096358 5.833238 25 H 8.715995 7.867056 6.404112 5.759363 4.412906 26 H 7.793781 6.607995 5.260027 5.216752 4.234507 27 H 7.916342 6.732955 5.379571 5.320830 4.319278 28 Br 10.039557 8.718185 7.464230 7.604536 6.657175 6 7 8 9 10 6 C 0.000000 7 O 1.290021 0.000000 8 C 1.435475 2.413982 0.000000 9 C 2.454439 3.653222 1.380189 0.000000 10 H 3.440729 4.550950 2.144606 1.086894 0.000000 11 H 2.179010 2.695292 1.086178 2.138685 2.467852 12 H 2.159208 2.569969 3.412271 3.868903 4.955676 13 H 3.434856 4.481195 3.882746 3.407046 4.298265 14 O 5.101668 6.376222 4.221050 2.841067 2.500244 15 H 6.279288 7.545498 5.881530 4.628959 4.716314 16 H 5.315436 6.505708 5.237571 4.221864 4.653444 17 H 5.308507 6.496650 5.233418 4.219477 4.653796 18 C 2.958266 2.063290 3.252069 4.625456 5.188106 19 C 3.832837 2.611500 4.516895 5.891642 6.568895 20 C 4.629163 3.482717 5.312348 6.638061 7.300937 21 H 5.208172 4.171299 5.638671 6.946739 7.474132 22 H 5.456977 4.245759 6.278046 7.601954 8.316483 23 H 4.213161 3.205420 4.961347 6.199721 6.911188 24 H 4.689192 3.501411 5.263989 6.638697 7.244659 25 H 3.528528 2.242820 4.501625 5.824735 6.632196 26 H 2.874954 2.282130 2.930174 4.233414 4.724017 27 H 2.960041 2.309831 3.041836 4.354611 4.845844 28 Br 5.236834 4.541356 5.019962 6.233224 6.421048 11 12 13 14 15 11 H 0.000000 12 H 4.316056 0.000000 13 H 4.968907 2.460777 0.000000 14 O 4.864553 5.779259 4.007724 0.000000 15 H 6.766701 6.090266 3.703317 2.462493 0.000000 16 H 6.233005 4.781051 2.417957 3.111983 1.784952 17 H 6.229226 4.768498 2.401910 3.114715 1.784437 18 C 2.748706 4.632557 6.385537 7.463105 9.060401 19 C 4.189968 4.948089 7.074103 8.723553 10.107137 20 C 4.997462 5.572699 7.703959 9.413023 10.752059 21 H 5.139942 6.415597 8.398419 9.705443 11.225836 22 H 6.025841 6.103154 8.371201 10.366878 11.583996 23 H 4.801744 5.000658 7.050644 8.874966 10.096308 24 H 4.817837 5.834764 7.953193 9.472984 10.933448 25 H 4.421912 4.223719 6.501876 8.594475 9.751043 26 H 2.368327 4.686746 6.215132 7.015132 8.688952 27 H 2.469202 4.749739 6.315812 7.142389 8.813653 28 Br 4.096695 7.097752 8.641973 8.902894 10.857358 16 17 18 19 20 16 H 0.000000 17 H 1.765577 0.000000 18 C 8.194481 8.201688 0.000000 19 C 9.078546 9.098679 1.506807 0.000000 20 C 9.577419 9.854016 2.531563 1.529703 0.000000 21 H 10.128750 10.455574 2.779565 2.159453 1.094687 22 H 10.338061 10.597670 3.482647 2.180584 1.097264 23 H 8.828699 9.255940 2.795203 2.171577 1.096833 24 H 9.992119 9.892060 2.124027 1.094252 2.166619 25 H 8.656479 8.598220 2.109483 1.096440 2.166378 26 H 7.800452 8.006765 1.075343 2.260924 2.717682 27 H 8.123190 7.921669 1.076058 2.254832 3.526736 28 Br 10.194758 10.224917 2.499670 3.100371 3.561950 21 22 23 24 25 21 H 0.000000 22 H 1.782245 0.000000 23 H 1.782179 1.774346 0.000000 24 H 2.508098 2.512960 3.077272 0.000000 25 H 3.068686 2.520848 2.507853 1.769654 0.000000 26 H 2.774247 3.793913 2.664101 3.012424 2.880189 27 H 3.749617 4.393262 3.847545 2.527309 2.634389 28 Br 2.980265 4.387677 4.192130 2.909717 4.114014 26 27 28 26 H 0.000000 27 H 1.843700 0.000000 28 Br 2.638629 2.670083 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039775 0.108980 0.114321 2 6 0 -4.799059 -0.792248 0.142801 3 6 0 -3.479406 -0.171675 0.014984 4 6 0 -3.282319 1.221526 -0.138944 5 6 0 -2.020324 1.765702 -0.255551 6 6 0 -0.837369 0.952282 -0.227219 7 8 0 0.320035 1.509362 -0.346511 8 6 0 -1.050600 -0.458923 -0.073524 9 6 0 -2.321900 -0.983686 0.041984 10 1 0 -2.464259 -2.054961 0.157915 11 1 0 -0.189626 -1.120728 -0.050755 12 1 0 -1.880030 2.837423 -0.373104 13 1 0 -4.141368 1.889338 -0.165951 14 8 0 -4.961457 -2.009012 0.272434 15 1 0 -6.924689 -0.523648 0.215080 16 1 0 -6.023874 0.840886 0.931063 17 1 0 -6.104733 0.672566 -0.824612 18 6 0 2.073507 0.425691 -0.256180 19 6 0 2.926925 1.664436 -0.343675 20 6 0 3.468274 2.113309 1.014796 21 1 0 4.080494 1.316060 1.448293 22 1 0 4.082491 3.017285 0.917045 23 1 0 2.642758 2.338414 1.701013 24 1 0 3.753095 1.467766 -1.033713 25 1 0 2.306510 2.455403 -0.781441 26 1 0 1.732406 0.047480 0.690904 27 1 0 1.772755 -0.098377 -1.146574 28 35 0 3.904620 -1.261716 -0.037009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0644287 0.1548999 0.1375040 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.7122710529 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 -0.000046 0.000128 Ang= 0.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80943934 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003674 -0.000292359 0.000010686 2 6 -0.000044705 -0.000039204 -0.000010882 3 6 0.000051843 -0.000015181 0.000010882 4 6 -0.000032299 0.000121597 0.000001272 5 6 0.000035149 0.000201384 0.000042938 6 6 -0.000151611 -0.000702314 -0.000095067 7 8 0.000271366 0.000308721 0.000101456 8 6 0.000039582 0.000192950 -0.000013232 9 6 -0.000018526 0.000077230 0.000001191 10 1 0.000002056 -0.000031910 -0.000002033 11 1 -0.000000022 -0.000004460 -0.000007396 12 1 -0.000004440 -0.000006669 -0.000001615 13 1 -0.000010816 -0.000022567 -0.000003172 14 8 0.000018818 0.000046608 -0.000008329 15 1 -0.000000674 0.000085975 0.000005527 16 1 0.000032849 0.000076397 0.000028148 17 1 -0.000021000 0.000069432 -0.000025347 18 6 -0.000023133 0.000205938 -0.000477808 19 6 0.000422406 0.000053926 -0.000073896 20 6 -0.000083021 -0.000052528 -0.000100733 21 1 -0.000016924 0.000004912 0.000007772 22 1 0.000000343 0.000001400 0.000042468 23 1 0.000012379 -0.000008176 0.000002073 24 1 0.000040391 0.000088956 -0.000097263 25 1 -0.000421409 -0.000169628 0.000172885 26 1 -0.000076916 -0.000054204 0.000107437 27 1 0.000078905 -0.000045427 0.000119864 28 35 -0.000096920 -0.000090799 0.000262172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702314 RMS 0.000146055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000205853 RMS 0.000051848 Search for a saddle point. Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00362 0.00050 0.00467 0.01014 0.01245 Eigenvalues --- 0.01644 0.01749 0.01931 0.01948 0.02032 Eigenvalues --- 0.02072 0.02088 0.02151 0.02169 0.02594 Eigenvalues --- 0.02640 0.02956 0.03564 0.04135 0.04662 Eigenvalues --- 0.05367 0.05462 0.05727 0.05733 0.06353 Eigenvalues --- 0.06954 0.07257 0.07390 0.08077 0.08422 Eigenvalues --- 0.09511 0.10647 0.12392 0.14428 0.15992 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16099 0.16118 0.20195 Eigenvalues --- 0.22000 0.22916 0.23989 0.24890 0.24999 Eigenvalues --- 0.25000 0.25016 0.25147 0.28585 0.29096 Eigenvalues --- 0.32369 0.34020 0.34030 0.34530 0.34812 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42201 0.42452 0.46698 0.49172 Eigenvalues --- 0.69986 0.77518 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D64 D71 1 -0.35742 0.31382 -0.26516 -0.25107 -0.24940 D69 D65 D67 D63 D68 1 -0.24065 -0.23531 -0.23410 -0.22656 -0.21834 RFO step: Lambda0=4.664067655D-06 Lambda=-1.08141171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789373 RMS(Int)= 0.00004945 Iteration 2 RMS(Cart)= 0.00005381 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 -0.00002 0.00000 0.00005 0.00005 2.89842 R2 2.06443 0.00000 0.00000 0.00001 0.00001 2.06444 R3 2.07268 0.00007 0.00000 0.00042 0.00042 2.07310 R4 2.07306 -0.00005 0.00000 -0.00035 -0.00035 2.07271 R5 2.76632 0.00001 0.00000 -0.00014 -0.00014 2.76619 R6 2.33264 -0.00002 0.00000 0.00009 0.00009 2.33273 R7 2.67484 -0.00003 0.00000 0.00002 0.00002 2.67486 R8 2.67242 -0.00001 0.00000 0.00014 0.00014 2.67256 R9 2.60642 0.00001 0.00000 -0.00001 -0.00001 2.60641 R10 2.05682 0.00000 0.00000 0.00001 0.00001 2.05684 R11 2.71348 -0.00003 0.00000 0.00026 0.00026 2.71374 R12 2.05458 0.00000 0.00000 0.00001 0.00001 2.05459 R13 2.43779 0.00012 0.00000 -0.00041 -0.00041 2.43738 R14 2.71265 -0.00003 0.00000 0.00030 0.00030 2.71295 R15 3.89905 0.00000 0.00000 0.01492 0.01492 3.91397 R16 4.23831 -0.00015 0.00000 -0.00635 -0.00634 4.23197 R17 2.60818 0.00000 0.00000 -0.00014 -0.00014 2.60804 R18 2.05258 -0.00001 0.00000 0.00002 0.00002 2.05260 R19 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 R20 2.84745 0.00003 0.00000 -0.00026 -0.00026 2.84719 R21 2.03210 0.00000 0.00000 -0.00003 -0.00003 2.03207 R22 2.03345 0.00001 0.00000 -0.00003 -0.00003 2.03342 R23 4.72369 0.00019 0.00000 -0.01049 -0.01049 4.71320 R24 2.89072 -0.00009 0.00000 -0.00051 -0.00051 2.89021 R25 2.06784 -0.00008 0.00000 -0.00012 -0.00012 2.06772 R26 2.07197 -0.00021 0.00000 -0.00026 -0.00026 2.07172 R27 2.06866 0.00001 0.00000 0.00005 0.00005 2.06871 R28 2.07353 0.00000 0.00000 -0.00008 -0.00008 2.07345 R29 2.07271 -0.00001 0.00000 0.00001 0.00001 2.07272 R30 5.49857 0.00010 0.00000 0.00394 0.00394 5.50251 A1 1.88944 0.00000 0.00000 0.00005 0.00004 1.88949 A2 1.94609 -0.00012 0.00000 -0.00203 -0.00204 1.94406 A3 1.94515 0.00011 0.00000 0.00201 0.00201 1.94716 A4 1.90656 -0.00001 0.00000 -0.00104 -0.00104 1.90552 A5 1.90549 0.00001 0.00000 0.00112 0.00111 1.90661 A6 1.87065 0.00000 0.00000 -0.00009 -0.00009 1.87056 A7 2.06977 -0.00003 0.00000 -0.00008 -0.00009 2.06968 A8 2.06546 0.00001 0.00000 -0.00009 -0.00010 2.06536 A9 2.14796 0.00001 0.00000 0.00018 0.00017 2.14813 A10 2.15588 -0.00002 0.00000 -0.00005 -0.00005 2.15584 A11 2.08608 0.00001 0.00000 0.00006 0.00006 2.08614 A12 2.04123 0.00001 0.00000 -0.00001 -0.00002 2.04121 A13 2.12343 0.00000 0.00000 0.00006 0.00006 2.12349 A14 2.09060 -0.00001 0.00000 -0.00021 -0.00021 2.09039 A15 2.06915 0.00001 0.00000 0.00015 0.00015 2.06930 A16 2.12778 -0.00001 0.00000 0.00012 0.00012 2.12790 A17 2.11311 0.00000 0.00000 -0.00003 -0.00003 2.11308 A18 2.04230 0.00001 0.00000 -0.00009 -0.00009 2.04221 A19 2.08598 -0.00002 0.00000 0.00059 0.00058 2.08655 A20 2.02266 0.00001 0.00000 -0.00035 -0.00036 2.02230 A21 2.17452 0.00001 0.00000 -0.00017 -0.00019 2.17433 A22 2.13131 0.00006 0.00000 0.00208 0.00208 2.13339 A23 1.02081 -0.00004 0.00000 -0.00188 -0.00189 1.01892 A24 2.11714 0.00000 0.00000 0.00030 0.00030 2.11744 A25 2.07544 0.00000 0.00000 -0.00041 -0.00041 2.07503 A26 2.09060 0.00000 0.00000 0.00011 0.00011 2.09071 A27 2.13414 -0.00001 0.00000 -0.00010 -0.00010 2.13403 A28 2.04966 0.00001 0.00000 -0.00010 -0.00010 2.04956 A29 2.09939 0.00001 0.00000 0.00020 0.00020 2.09959 A30 1.61782 -0.00003 0.00000 -0.00339 -0.00339 1.61443 A31 1.52449 0.00004 0.00000 -0.00424 -0.00423 1.52026 A32 1.55284 0.00006 0.00000 -0.00253 -0.00254 1.55029 A33 2.11758 0.00006 0.00000 0.00154 0.00151 2.11909 A34 2.10672 -0.00005 0.00000 -0.00176 -0.00177 2.10495 A35 1.71647 0.00000 0.00000 0.00422 0.00422 1.72069 A36 2.05875 -0.00001 0.00000 0.00003 0.00001 2.05876 A37 1.48842 0.00002 0.00000 0.00496 0.00495 1.49337 A38 1.51930 -0.00009 0.00000 0.00099 0.00099 1.52029 A39 1.97154 -0.00003 0.00000 0.00059 0.00060 1.97214 A40 1.89281 0.00001 0.00000 0.00111 0.00110 1.89391 A41 1.87105 -0.00006 0.00000 -0.00242 -0.00242 1.86863 A42 1.92363 0.00002 0.00000 -0.00007 -0.00007 1.92356 A43 1.92105 0.00007 0.00000 0.00121 0.00120 1.92225 A44 1.88084 -0.00001 0.00000 -0.00053 -0.00052 1.88032 A45 1.91334 -0.00001 0.00000 0.00057 0.00057 1.91391 A46 1.93985 0.00001 0.00000 -0.00011 -0.00011 1.93974 A47 1.92781 0.00000 0.00000 -0.00021 -0.00021 1.92759 A48 1.89887 -0.00001 0.00000 0.00051 0.00051 1.89938 A49 1.89931 0.00000 0.00000 -0.00050 -0.00050 1.89881 A50 1.88385 0.00000 0.00000 -0.00028 -0.00028 1.88357 A51 1.56270 0.00006 0.00000 -0.00177 -0.00177 1.56093 A52 1.69054 0.00011 0.00000 0.00585 0.00584 1.69638 A53 0.79341 -0.00003 0.00000 0.00029 0.00028 0.79369 A54 3.15212 0.00002 0.00000 0.00020 0.00020 3.15231 A55 3.33429 -0.00003 0.00000 0.00083 0.00083 3.33512 A56 3.02143 -0.00003 0.00000 -0.00028 -0.00028 3.02115 A57 3.10793 0.00006 0.00000 0.00165 0.00166 3.10959 D1 3.13524 0.00009 0.00000 -0.01844 -0.01844 3.11681 D2 -0.00609 0.00006 0.00000 -0.02419 -0.02419 -0.03028 D3 -1.05022 0.00001 0.00000 -0.02094 -0.02094 -1.07116 D4 2.09163 -0.00002 0.00000 -0.02669 -0.02668 2.06494 D5 1.03942 0.00001 0.00000 -0.02107 -0.02107 1.01835 D6 -2.10192 -0.00003 0.00000 -0.02682 -0.02682 -2.12874 D7 -0.00390 0.00002 0.00000 0.00266 0.00266 -0.00124 D8 3.13892 0.00000 0.00000 0.00025 0.00025 3.13917 D9 3.13743 0.00006 0.00000 0.00870 0.00870 -3.13706 D10 -0.00294 0.00004 0.00000 0.00629 0.00629 0.00335 D11 3.14116 0.00001 0.00000 -0.00051 -0.00051 3.14064 D12 0.00096 -0.00001 0.00000 -0.00044 -0.00044 0.00052 D13 -0.00163 0.00003 0.00000 0.00183 0.00183 0.00021 D14 3.14136 0.00002 0.00000 0.00191 0.00191 -3.13992 D15 -3.14148 -0.00001 0.00000 -0.00011 -0.00011 3.14159 D16 0.00089 0.00000 0.00000 0.00066 0.00066 0.00155 D17 0.00125 -0.00004 0.00000 -0.00236 -0.00236 -0.00111 D18 -3.13956 -0.00002 0.00000 -0.00159 -0.00159 -3.14114 D19 -0.00027 0.00002 0.00000 0.00154 0.00154 0.00127 D20 -3.14125 0.00001 0.00000 0.00042 0.00042 -3.14083 D21 3.13994 0.00004 0.00000 0.00146 0.00146 3.14141 D22 -0.00104 0.00002 0.00000 0.00035 0.00035 -0.00069 D23 3.13600 0.00009 0.00000 0.00422 0.00422 3.14022 D24 0.00246 -0.00007 0.00000 -0.00424 -0.00424 -0.00178 D25 -0.00618 0.00011 0.00000 0.00529 0.00530 -0.00088 D26 -3.13972 -0.00006 0.00000 -0.00317 -0.00317 3.14030 D27 3.10659 -0.00004 0.00000 -0.00628 -0.00628 3.10031 D28 -0.04380 0.00013 0.00000 0.00296 0.00297 -0.04084 D29 -0.00282 0.00007 0.00000 0.00371 0.00371 0.00088 D30 3.13640 0.00006 0.00000 0.00407 0.00407 3.14047 D31 -3.13591 -0.00010 0.00000 -0.00524 -0.00524 -3.14114 D32 0.00332 -0.00011 0.00000 -0.00488 -0.00487 -0.00155 D33 2.81012 -0.00011 0.00000 -0.00951 -0.00952 2.80060 D34 -0.42196 0.00005 0.00000 -0.00040 -0.00040 -0.42236 D35 -3.06466 -0.00001 0.00000 0.00180 0.00180 -3.06286 D36 -0.94831 0.00005 0.00000 0.00332 0.00332 -0.94499 D37 1.11204 0.00003 0.00000 0.00370 0.00370 1.11574 D38 0.19710 0.00002 0.00000 0.00208 0.00208 0.19918 D39 2.31345 0.00008 0.00000 0.00360 0.00360 2.31705 D40 -1.90939 0.00006 0.00000 0.00398 0.00398 -1.90541 D41 -0.27418 -0.00006 0.00000 -0.00319 -0.00320 -0.27737 D42 2.87903 0.00002 0.00000 0.00357 0.00357 2.88259 D43 -0.14931 0.00005 0.00000 0.00382 0.00381 -0.14550 D44 0.00103 -0.00002 0.00000 -0.00048 -0.00048 0.00054 D45 -3.14137 -0.00003 0.00000 -0.00128 -0.00128 3.14054 D46 -3.13818 -0.00001 0.00000 -0.00085 -0.00085 -3.13903 D47 0.00261 -0.00003 0.00000 -0.00165 -0.00165 0.00096 D48 1.75357 -0.00001 0.00000 -0.00251 -0.00251 1.75107 D49 -2.39196 0.00000 0.00000 -0.00142 -0.00141 -2.39337 D50 -0.36558 -0.00004 0.00000 -0.00274 -0.00273 -0.36831 D51 0.20838 -0.00004 0.00000 0.00446 0.00447 0.21285 D52 2.34604 -0.00003 0.00000 0.00556 0.00556 2.35160 D53 -1.91077 -0.00007 0.00000 0.00423 0.00424 -1.90652 D54 -2.95178 0.00004 0.00000 -0.00756 -0.00756 -2.95934 D55 -0.81413 0.00005 0.00000 -0.00647 -0.00647 -0.82059 D56 1.21226 0.00001 0.00000 -0.00779 -0.00779 1.20447 D57 -1.35435 -0.00007 0.00000 -0.00417 -0.00417 -1.35853 D58 0.78330 -0.00006 0.00000 -0.00307 -0.00307 0.78022 D59 2.80968 -0.00010 0.00000 -0.00439 -0.00439 2.80529 D60 -0.36096 0.00004 0.00000 0.00170 0.00170 -0.35925 D61 -2.47297 -0.00002 0.00000 -0.00043 -0.00044 -2.47341 D62 1.74412 -0.00003 0.00000 0.00018 0.00017 1.74429 D63 1.04405 0.00001 0.00000 0.01057 0.01057 1.05462 D64 -3.13929 -0.00001 0.00000 0.01152 0.01152 -3.12777 D65 -1.04873 0.00001 0.00000 0.01096 0.01096 -1.03777 D66 -1.07628 0.00000 0.00000 0.00878 0.00879 -1.06749 D67 1.02357 -0.00001 0.00000 0.00973 0.00974 1.03330 D68 3.11413 0.00000 0.00000 0.00918 0.00918 3.12330 D69 3.13469 -0.00004 0.00000 0.00873 0.00873 -3.13976 D70 -1.04865 -0.00005 0.00000 0.00968 0.00968 -1.03897 D71 1.04191 -0.00004 0.00000 0.00912 0.00912 1.05103 D72 -0.64323 0.00003 0.00000 0.00496 0.00496 -0.63827 D73 1.52328 0.00001 0.00000 0.00640 0.00640 1.52968 D74 -2.66327 0.00010 0.00000 0.00751 0.00750 -2.65576 D75 0.33724 0.00005 0.00000 0.00468 0.00470 0.34193 D76 -1.81338 0.00008 0.00000 0.00476 0.00477 -1.80861 D77 2.37153 0.00003 0.00000 0.00446 0.00448 2.37601 D78 0.50201 -0.00003 0.00000 -0.00283 -0.00283 0.49918 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.042414 0.001800 NO RMS Displacement 0.007892 0.001200 NO Predicted change in Energy=-3.097477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153205 0.042214 0.088854 2 6 0 -0.073530 0.009217 1.620207 3 6 0 1.246496 -0.008774 2.252601 4 6 0 2.461393 0.001168 1.526310 5 6 0 3.685249 -0.015400 2.162110 6 6 0 3.796918 -0.045157 3.593502 7 8 0 4.965002 -0.061270 4.140234 8 6 0 2.557780 -0.054233 4.318413 9 6 0 1.343203 -0.036271 3.663278 10 1 0 0.415013 -0.044503 4.228738 11 1 0 2.585045 -0.077600 5.404006 12 1 0 4.612571 -0.006848 1.594570 13 1 0 2.440449 0.023781 0.438315 14 8 0 -1.128097 0.005053 2.261834 15 1 0 -1.206793 0.026230 -0.199506 16 1 0 0.317801 0.946124 -0.316849 17 1 0 0.357482 -0.818451 -0.360025 18 6 0 5.223503 -0.032078 6.195015 19 6 0 6.722759 0.051701 6.071462 20 6 0 7.259788 1.470717 6.264213 21 1 0 6.995842 1.831830 7.263377 22 1 0 8.351125 1.499111 6.154308 23 1 0 6.827685 2.148522 5.517942 24 1 0 7.170231 -0.624849 6.805830 25 1 0 6.984495 -0.318555 5.073319 26 1 0 4.611623 0.852138 6.204679 27 1 0 4.730736 -0.987172 6.248340 28 35 0 5.049273 0.054783 8.681526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533779 0.000000 3 C 2.577511 1.463802 0.000000 4 C 2.983972 2.536675 1.415476 0.000000 5 C 4.362962 3.797721 2.440440 1.379253 0.000000 6 C 5.281445 4.344792 2.881664 2.461514 1.436050 7 O 6.528433 5.634032 4.170515 3.620021 2.356448 8 C 5.024730 3.769368 2.447266 2.794315 2.433585 9 C 3.875810 2.486633 1.414255 2.412133 2.781927 10 H 4.179597 2.654430 2.144239 3.390115 3.868623 11 H 5.980234 4.625223 3.424587 3.880466 3.424063 12 H 4.998221 4.686199 3.429792 2.152276 1.087245 13 H 2.617155 2.777980 2.172146 1.088432 2.126624 14 O 2.381940 1.234428 2.374651 3.664076 4.814422 15 H 1.092453 2.143811 3.468815 4.053968 5.432406 16 H 1.097039 2.187035 2.894197 2.980799 4.290626 17 H 1.096830 2.189092 2.876063 2.942189 4.252068 18 C 8.136320 6.999224 5.599978 5.424681 4.316345 19 C 9.114305 8.124347 6.676586 6.230585 4.951162 20 C 9.753366 8.802292 7.378456 6.901587 5.640313 21 H 10.285202 9.227314 7.845424 7.538335 6.355723 22 H 10.546843 9.682596 8.244560 7.638791 6.324697 23 H 9.090894 8.209491 6.816600 6.293549 5.081247 24 H 9.959691 8.931115 7.496804 7.101998 5.837865 25 H 8.713312 7.864296 6.401332 5.756904 4.410450 26 H 7.795055 6.608976 5.261575 5.218695 4.237117 27 H 7.927911 6.744878 5.391022 5.331444 4.328355 28 Br 10.044897 8.723957 7.469687 7.609015 6.660952 6 7 8 9 10 6 C 0.000000 7 O 1.289805 0.000000 8 C 1.435632 2.413818 0.000000 9 C 2.454722 3.653155 1.380116 0.000000 10 H 3.441047 4.550881 2.144665 1.086899 0.000000 11 H 2.178902 2.694733 1.086187 2.138694 2.468073 12 H 2.159279 2.570519 3.412291 3.869003 4.955780 13 H 3.435108 4.481608 3.882655 3.407043 4.298181 14 O 5.102119 6.376412 4.221222 2.841316 2.500471 15 H 6.279261 7.545333 5.881332 4.628983 4.716418 16 H 5.327075 6.517431 5.244413 4.225868 4.653295 17 H 5.296987 6.484975 5.226196 4.215498 4.653929 18 C 2.967017 2.071184 3.260093 4.633188 5.194995 19 C 3.835390 2.613831 4.520116 5.894633 6.572103 20 C 4.628396 3.481999 5.312296 6.636404 7.300000 21 H 5.217680 4.178776 5.650349 6.957215 7.485785 22 H 5.448238 4.237583 6.272657 7.594313 8.310982 23 H 4.207285 3.201694 4.952079 6.188104 6.898823 24 H 4.694075 3.505148 5.271390 6.646526 7.253356 25 H 3.524948 2.239463 4.498395 5.821690 6.629217 26 H 2.878738 2.284979 2.932197 4.234449 4.724388 27 H 2.967755 2.314365 3.052332 4.366020 4.857250 28 Br 5.240837 4.543557 5.025553 6.239075 6.427561 11 12 13 14 15 11 H 0.000000 12 H 4.315978 0.000000 13 H 4.968830 2.460890 0.000000 14 O 4.864924 5.779330 4.007504 0.000000 15 H 6.766694 6.089729 3.702592 2.462689 0.000000 16 H 6.238316 4.796533 2.434466 3.102554 1.784477 17 H 6.223741 4.752360 2.384418 3.123980 1.784995 18 C 2.754856 4.640902 6.394381 7.470884 9.068737 19 C 4.193196 4.949634 7.076108 8.726475 10.109573 20 C 4.999047 5.567452 7.698100 9.408710 10.749381 21 H 5.153477 6.418418 8.402507 9.713441 11.235570 22 H 6.024670 6.085713 8.353757 10.355636 11.571262 23 H 4.792556 4.994516 7.040240 8.859523 10.086930 24 H 4.825819 5.837874 7.958443 9.481926 10.939523 25 H 4.418436 4.221952 6.499909 8.592049 9.747756 26 H 2.369074 4.689452 6.217003 7.014838 8.691931 27 H 2.478752 4.757369 6.326439 7.155603 8.823601 28 Br 4.102693 7.100665 8.646239 8.909254 10.863328 16 17 18 19 20 16 H 0.000000 17 H 1.765548 0.000000 18 C 8.211405 8.201530 0.000000 19 C 9.090324 9.090541 1.506670 0.000000 20 C 9.580019 9.836801 2.531727 1.529431 0.000000 21 H 10.141033 10.450267 2.785092 2.159652 1.094714 22 H 10.330342 10.569104 3.482559 2.180237 1.097224 23 H 8.824349 9.231303 2.790491 2.171186 1.096838 24 H 10.007813 9.889414 2.124670 1.094189 2.166280 25 H 8.665918 8.584197 2.107455 1.096305 2.166912 26 H 7.808718 7.998995 1.075327 2.261712 2.720104 27 H 8.143299 7.926178 1.076042 2.253597 3.526695 28 Br 10.205492 10.223751 2.494121 3.100484 3.568564 21 22 23 24 25 21 H 0.000000 22 H 1.782562 0.000000 23 H 1.781885 1.774138 0.000000 24 H 2.505002 2.515989 3.076943 0.000000 25 H 3.069306 2.517960 2.511722 1.769154 0.000000 26 H 2.786600 3.795390 2.657659 3.014855 2.877676 27 H 3.756032 4.392910 3.842297 2.528480 2.628146 28 Br 2.993021 4.401720 4.189839 2.911803 4.111402 26 27 28 26 H 0.000000 27 H 1.843680 0.000000 28 Br 2.638576 2.665996 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.041256 0.109349 0.114545 2 6 0 -4.800883 -0.792387 0.143278 3 6 0 -3.481219 -0.172533 0.012948 4 6 0 -3.283721 1.220670 -0.140522 5 6 0 -2.021703 1.764375 -0.258983 6 6 0 -0.838925 0.950310 -0.235031 7 8 0 0.318818 1.506858 -0.351140 8 6 0 -1.052679 -0.460627 -0.078169 9 6 0 -2.323874 -0.984905 0.039799 10 1 0 -2.466562 -2.056015 0.156901 11 1 0 -0.191696 -1.122410 -0.054646 12 1 0 -1.881167 2.836155 -0.375770 13 1 0 -4.142632 1.888748 -0.165580 14 8 0 -4.963472 -2.008236 0.281440 15 1 0 -6.927162 -0.524373 0.198330 16 1 0 -6.032607 0.828088 0.943300 17 1 0 -6.097477 0.688062 -0.815491 18 6 0 2.080612 0.422051 -0.255856 19 6 0 2.927820 1.665192 -0.338881 20 6 0 3.459905 2.117590 1.021774 21 1 0 4.083172 1.328429 1.454399 22 1 0 4.060031 3.031355 0.928058 23 1 0 2.629752 2.327839 1.707116 24 1 0 3.758395 1.474394 -1.025168 25 1 0 2.303671 2.450983 -0.780302 26 1 0 1.732371 0.043126 0.688322 27 1 0 1.782521 -0.098417 -1.149232 28 35 0 3.908633 -1.260556 -0.037201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0640043 0.1547236 0.1373866 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.4319578989 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000080 -0.000179 Ang= 0.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80943977 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008580 -0.000338879 -0.000011475 2 6 0.000038719 0.000536620 0.000027240 3 6 -0.000045483 -0.000043361 -0.000017397 4 6 0.000028400 -0.000082795 -0.000000015 5 6 -0.000038309 -0.000128036 -0.000042414 6 6 0.000186429 0.000441400 -0.000020908 7 8 -0.000101583 -0.000107226 -0.000213204 8 6 -0.000007413 -0.000047784 0.000001038 9 6 0.000005743 -0.000066400 0.000000914 10 1 0.000001020 0.000022661 0.000007948 11 1 0.000006641 -0.000052989 0.000017558 12 1 0.000002060 0.000016156 -0.000002436 13 1 0.000002320 0.000023853 -0.000004359 14 8 -0.000017982 -0.000233172 -0.000000783 15 1 -0.000003706 0.000086867 0.000002954 16 1 0.000037734 0.000021783 0.000061668 17 1 -0.000047506 0.000021916 -0.000058605 18 6 0.000037771 -0.000071235 0.000619240 19 6 0.000260405 0.000024264 -0.000182038 20 6 -0.000099379 0.000020003 -0.000151210 21 1 -0.000042891 0.000026852 -0.000008931 22 1 0.000026709 0.000016355 0.000128413 23 1 0.000039308 -0.000037789 -0.000009833 24 1 -0.000017305 0.000017351 -0.000021276 25 1 -0.000270205 -0.000044952 0.000091066 26 1 -0.000009771 -0.000010381 -0.000010671 27 1 -0.000025402 -0.000013317 -0.000126285 28 35 0.000045096 0.000002235 -0.000076199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619240 RMS 0.000132592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264444 RMS 0.000048172 Search for a saddle point. Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00491 0.00143 0.00456 0.01019 0.01243 Eigenvalues --- 0.01644 0.01749 0.01932 0.01948 0.02031 Eigenvalues --- 0.02073 0.02088 0.02153 0.02169 0.02627 Eigenvalues --- 0.02694 0.02967 0.03572 0.04153 0.04667 Eigenvalues --- 0.05377 0.05466 0.05728 0.05737 0.06360 Eigenvalues --- 0.06954 0.07255 0.07389 0.08079 0.08436 Eigenvalues --- 0.09505 0.10649 0.12389 0.14423 0.15993 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16098 0.16118 0.20198 Eigenvalues --- 0.22000 0.22917 0.23991 0.24890 0.24999 Eigenvalues --- 0.25000 0.25017 0.25146 0.28587 0.29096 Eigenvalues --- 0.32369 0.34020 0.34030 0.34530 0.34812 Eigenvalues --- 0.34814 0.34818 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42202 0.42452 0.46698 0.49172 Eigenvalues --- 0.69991 0.77501 0.89214 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D64 D71 1 0.37680 -0.32740 0.24781 0.23693 0.23491 D69 D65 D67 D63 D68 1 0.22508 0.22403 0.21734 0.21420 0.20444 RFO step: Lambda0=1.214234077D-06 Lambda=-7.47602705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318350 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00001 0.00000 -0.00002 -0.00002 2.89840 R2 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R3 2.07310 0.00001 0.00000 -0.00008 -0.00008 2.07303 R4 2.07271 -0.00001 0.00000 0.00006 0.00006 2.07277 R5 2.76619 -0.00002 0.00000 0.00000 0.00000 2.76618 R6 2.33273 0.00001 0.00000 -0.00002 -0.00002 2.33271 R7 2.67486 0.00002 0.00000 0.00001 0.00001 2.67487 R8 2.67256 0.00002 0.00000 -0.00002 -0.00002 2.67253 R9 2.60641 -0.00001 0.00000 0.00000 0.00000 2.60641 R10 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R11 2.71374 0.00004 0.00000 -0.00005 -0.00005 2.71369 R12 2.05459 0.00000 0.00000 0.00000 0.00000 2.05459 R13 2.43738 -0.00013 0.00000 0.00004 0.00004 2.43742 R14 2.71295 0.00001 0.00000 -0.00010 -0.00010 2.71285 R15 3.91397 0.00026 0.00000 -0.00362 -0.00362 3.91035 R16 4.23197 -0.00008 0.00000 0.00133 0.00133 4.23330 R17 2.60804 0.00000 0.00000 0.00004 0.00004 2.60808 R18 2.05260 0.00002 0.00000 0.00002 0.00002 2.05262 R19 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R20 2.84719 0.00002 0.00000 0.00000 0.00000 2.84719 R21 2.03207 0.00000 0.00000 -0.00002 -0.00002 2.03206 R22 2.03342 0.00002 0.00000 0.00005 0.00005 2.03347 R23 4.71320 -0.00006 0.00000 0.00260 0.00260 4.71581 R24 2.89021 -0.00001 0.00000 0.00019 0.00019 2.89039 R25 2.06772 -0.00002 0.00000 0.00000 0.00000 2.06772 R26 2.07172 -0.00013 0.00000 0.00006 0.00006 2.07178 R27 2.06871 0.00001 0.00000 0.00004 0.00004 2.06875 R28 2.07345 0.00001 0.00000 0.00004 0.00004 2.07349 R29 2.07272 -0.00003 0.00000 -0.00008 -0.00008 2.07265 R30 5.50251 -0.00002 0.00000 -0.00254 -0.00254 5.49997 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88945 A2 1.94406 -0.00014 0.00000 0.00000 0.00000 1.94406 A3 1.94716 0.00014 0.00000 0.00002 0.00002 1.94718 A4 1.90552 0.00001 0.00000 0.00007 0.00007 1.90559 A5 1.90661 -0.00001 0.00000 -0.00010 -0.00010 1.90650 A6 1.87056 0.00000 0.00000 0.00004 0.00004 1.87060 A7 2.06968 0.00000 0.00000 0.00001 0.00001 2.06969 A8 2.06536 -0.00001 0.00000 0.00002 0.00002 2.06538 A9 2.14813 0.00001 0.00000 -0.00001 -0.00001 2.14811 A10 2.15584 0.00000 0.00000 -0.00001 -0.00001 2.15582 A11 2.08614 0.00000 0.00000 0.00000 0.00000 2.08614 A12 2.04121 0.00000 0.00000 0.00001 0.00001 2.04122 A13 2.12349 0.00000 0.00000 -0.00001 -0.00001 2.12348 A14 2.09039 0.00000 0.00000 0.00006 0.00006 2.09045 A15 2.06930 0.00000 0.00000 -0.00005 -0.00005 2.06925 A16 2.12790 0.00000 0.00000 -0.00005 -0.00005 2.12784 A17 2.11308 0.00000 0.00000 0.00001 0.00001 2.11309 A18 2.04221 0.00000 0.00000 0.00005 0.00005 2.04225 A19 2.08655 0.00005 0.00000 -0.00006 -0.00007 2.08649 A20 2.02230 0.00000 0.00000 0.00013 0.00012 2.02242 A21 2.17433 -0.00005 0.00000 -0.00006 -0.00006 2.17427 A22 2.13339 0.00011 0.00000 0.00003 0.00003 2.13342 A23 1.01892 -0.00004 0.00000 0.00041 0.00041 1.01933 A24 2.11744 0.00000 0.00000 -0.00009 -0.00009 2.11736 A25 2.07503 -0.00001 0.00000 0.00009 0.00009 2.07512 A26 2.09071 0.00001 0.00000 0.00000 0.00000 2.09071 A27 2.13403 0.00000 0.00000 0.00002 0.00002 2.13405 A28 2.04956 0.00000 0.00000 0.00006 0.00006 2.04962 A29 2.09959 -0.00001 0.00000 -0.00008 -0.00008 2.09951 A30 1.61443 -0.00009 0.00000 0.00036 0.00036 1.61480 A31 1.52026 0.00002 0.00000 0.00164 0.00164 1.52190 A32 1.55029 0.00001 0.00000 0.00046 0.00046 1.55076 A33 2.11909 -0.00001 0.00000 -0.00070 -0.00071 2.11838 A34 2.10495 0.00001 0.00000 0.00081 0.00081 2.10576 A35 1.72069 0.00001 0.00000 -0.00068 -0.00068 1.72001 A36 2.05876 -0.00001 0.00000 -0.00003 -0.00003 2.05873 A37 1.49337 0.00001 0.00000 -0.00179 -0.00179 1.49158 A38 1.52029 0.00004 0.00000 -0.00001 -0.00001 1.52029 A39 1.97214 -0.00006 0.00000 -0.00059 -0.00059 1.97156 A40 1.89391 -0.00002 0.00000 -0.00003 -0.00003 1.89388 A41 1.86863 0.00001 0.00000 0.00043 0.00043 1.86906 A42 1.92356 0.00005 0.00000 0.00016 0.00016 1.92372 A43 1.92225 0.00003 0.00000 -0.00021 -0.00021 1.92204 A44 1.88032 -0.00001 0.00000 0.00028 0.00028 1.88059 A45 1.91391 -0.00001 0.00000 -0.00034 -0.00034 1.91357 A46 1.93974 0.00006 0.00000 0.00033 0.00033 1.94008 A47 1.92759 -0.00002 0.00000 0.00010 0.00010 1.92770 A48 1.89938 -0.00004 0.00000 -0.00058 -0.00058 1.89880 A49 1.89881 0.00000 0.00000 0.00017 0.00017 1.89898 A50 1.88357 0.00001 0.00000 0.00031 0.00031 1.88387 A51 1.56093 0.00001 0.00000 0.00160 0.00160 1.56254 A52 1.69638 0.00010 0.00000 -0.00192 -0.00192 1.69446 A53 0.79369 0.00000 0.00000 0.00017 0.00017 0.79387 A54 3.15231 0.00007 0.00000 0.00044 0.00044 3.15275 A55 3.33512 -0.00007 0.00000 -0.00032 -0.00032 3.33480 A56 3.02115 0.00002 0.00000 0.00063 0.00063 3.02177 A57 3.10959 -0.00002 0.00000 -0.00052 -0.00052 3.10907 D1 3.11681 0.00003 0.00000 0.00628 0.00628 3.12308 D2 -0.03028 0.00016 0.00000 0.01075 0.01075 -0.01953 D3 -1.07116 -0.00004 0.00000 0.00634 0.00634 -1.06482 D4 2.06494 0.00008 0.00000 0.01081 0.01081 2.07575 D5 1.01835 -0.00004 0.00000 0.00641 0.00641 1.02476 D6 -2.12874 0.00008 0.00000 0.01088 0.01088 -2.11785 D7 -0.00124 0.00005 0.00000 0.00131 0.00131 0.00007 D8 3.13917 0.00007 0.00000 0.00185 0.00185 3.14102 D9 -3.13706 -0.00008 0.00000 -0.00339 -0.00339 -3.14044 D10 0.00335 -0.00007 0.00000 -0.00285 -0.00285 0.00050 D11 3.14064 -0.00002 0.00000 -0.00016 -0.00016 3.14048 D12 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D13 0.00021 -0.00003 0.00000 -0.00068 -0.00068 -0.00048 D14 -3.13992 -0.00001 0.00000 -0.00050 -0.00050 -3.14042 D15 3.14159 0.00002 0.00000 0.00030 0.00030 -3.14129 D16 0.00155 0.00000 0.00000 0.00006 0.00006 0.00161 D17 -0.00111 0.00003 0.00000 0.00080 0.00080 -0.00030 D18 -3.14114 0.00001 0.00000 0.00056 0.00056 -3.14058 D19 0.00127 -0.00001 0.00000 -0.00056 -0.00056 0.00071 D20 -3.14083 0.00001 0.00000 0.00001 0.00001 -3.14082 D21 3.14141 -0.00003 0.00000 -0.00074 -0.00074 3.14067 D22 -0.00069 -0.00001 0.00000 -0.00017 -0.00017 -0.00086 D23 3.14022 -0.00005 0.00000 -0.00119 -0.00119 3.13903 D24 -0.00178 0.00004 0.00000 0.00162 0.00162 -0.00016 D25 -0.00088 -0.00006 0.00000 -0.00174 -0.00174 -0.00262 D26 3.14030 0.00003 0.00000 0.00107 0.00107 3.14138 D27 3.10031 0.00007 0.00000 0.00404 0.00404 3.10435 D28 -0.04084 -0.00003 0.00000 0.00097 0.00097 -0.03987 D29 0.00088 -0.00005 0.00000 -0.00149 -0.00149 -0.00061 D30 3.14047 -0.00006 0.00000 -0.00207 -0.00207 3.13841 D31 -3.14114 0.00005 0.00000 0.00148 0.00148 -3.13966 D32 -0.00155 0.00004 0.00000 0.00091 0.00091 -0.00064 D33 2.80060 0.00003 0.00000 0.00300 0.00300 2.80360 D34 -0.42236 -0.00006 0.00000 0.00033 0.00033 -0.42203 D35 -3.06286 0.00003 0.00000 0.00145 0.00145 -3.06140 D36 -0.94499 0.00002 0.00000 0.00077 0.00077 -0.94422 D37 1.11574 0.00001 0.00000 0.00062 0.00062 1.11636 D38 0.19918 0.00001 0.00000 0.00083 0.00083 0.20001 D39 2.31705 0.00001 0.00000 0.00014 0.00014 2.31719 D40 -1.90541 0.00000 0.00000 0.00000 0.00000 -1.90541 D41 -0.27737 -0.00004 0.00000 -0.00108 -0.00108 -0.27846 D42 2.88259 0.00002 0.00000 0.00185 0.00185 2.88444 D43 -0.14550 0.00000 0.00000 0.00126 0.00126 -0.14424 D44 0.00054 0.00001 0.00000 0.00032 0.00032 0.00086 D45 3.14054 0.00003 0.00000 0.00057 0.00057 3.14110 D46 -3.13903 0.00003 0.00000 0.00089 0.00089 -3.13814 D47 0.00096 0.00004 0.00000 0.00115 0.00115 0.00211 D48 1.75107 -0.00003 0.00000 -0.00218 -0.00218 1.74889 D49 -2.39337 -0.00001 0.00000 -0.00238 -0.00238 -2.39575 D50 -0.36831 -0.00003 0.00000 -0.00184 -0.00184 -0.37015 D51 0.21285 0.00001 0.00000 -0.00430 -0.00430 0.20855 D52 2.35160 0.00002 0.00000 -0.00450 -0.00450 2.34710 D53 -1.90652 0.00001 0.00000 -0.00396 -0.00396 -1.91049 D54 -2.95934 -0.00007 0.00000 -0.00138 -0.00138 -2.96072 D55 -0.82059 -0.00005 0.00000 -0.00159 -0.00159 -0.82218 D56 1.20447 -0.00007 0.00000 -0.00105 -0.00105 1.20342 D57 -1.35853 -0.00001 0.00000 -0.00166 -0.00166 -1.36019 D58 0.78022 0.00001 0.00000 -0.00186 -0.00186 0.77836 D59 2.80529 -0.00001 0.00000 -0.00132 -0.00132 2.80396 D60 -0.35925 0.00000 0.00000 0.00059 0.00060 -0.35866 D61 -2.47341 0.00000 0.00000 0.00154 0.00154 -2.47187 D62 1.74429 0.00002 0.00000 0.00139 0.00139 1.74569 D63 1.05462 -0.00005 0.00000 -0.00406 -0.00406 1.05057 D64 -3.12777 -0.00007 0.00000 -0.00478 -0.00478 -3.13255 D65 -1.03777 -0.00004 0.00000 -0.00411 -0.00411 -1.04188 D66 -1.06749 -0.00002 0.00000 -0.00373 -0.00373 -1.07122 D67 1.03330 -0.00004 0.00000 -0.00446 -0.00446 1.02884 D68 3.12330 -0.00001 0.00000 -0.00379 -0.00379 3.11952 D69 -3.13976 -0.00006 0.00000 -0.00404 -0.00404 3.13938 D70 -1.03897 -0.00008 0.00000 -0.00477 -0.00477 -1.04374 D71 1.05103 -0.00005 0.00000 -0.00410 -0.00410 1.04693 D72 -0.63827 0.00000 0.00000 0.00058 0.00058 -0.63769 D73 1.52968 -0.00005 0.00000 -0.00006 -0.00006 1.52962 D74 -2.65576 0.00001 0.00000 -0.00006 -0.00006 -2.65582 D75 0.34193 0.00006 0.00000 0.00116 0.00116 0.34309 D76 -1.80861 0.00011 0.00000 0.00174 0.00174 -1.80688 D77 2.37601 0.00004 0.00000 0.00149 0.00149 2.37750 D78 0.49918 0.00001 0.00000 -0.00082 -0.00082 0.49837 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014188 0.001800 NO RMS Displacement 0.003184 0.001200 NO Predicted change in Energy=-3.130656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152909 0.040845 0.089358 2 6 0 -0.073132 0.011121 1.620760 3 6 0 1.246925 -0.006965 2.253084 4 6 0 2.461773 0.001566 1.526686 5 6 0 3.685660 -0.014852 2.162423 6 6 0 3.797332 -0.042332 3.593831 7 8 0 4.965463 -0.059739 4.140476 8 6 0 2.558329 -0.051401 4.318866 9 6 0 1.343711 -0.033745 3.663759 10 1 0 0.415587 -0.041434 4.229336 11 1 0 2.585629 -0.075057 5.404466 12 1 0 4.612953 -0.007384 1.594821 13 1 0 2.440818 0.023108 0.438664 14 8 0 -1.127658 0.004691 2.262411 15 1 0 -1.206660 0.031920 -0.198706 16 1 0 0.324709 0.940159 -0.318713 17 1 0 0.351195 -0.824787 -0.357485 18 6 0 5.223900 -0.034575 6.193390 19 6 0 6.723082 0.051319 6.070407 20 6 0 7.257228 1.471491 6.263448 21 1 0 6.988334 1.833301 7.261061 22 1 0 8.349069 1.501583 6.158927 23 1 0 6.827417 2.147657 5.514429 24 1 0 7.171205 -0.624420 6.805126 25 1 0 6.986161 -0.318214 5.072314 26 1 0 4.611707 0.849366 6.206644 27 1 0 4.731577 -0.990002 6.245346 28 35 0 5.050433 0.048208 8.681474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533766 0.000000 3 C 2.577505 1.463801 0.000000 4 C 2.983959 2.536668 1.415479 0.000000 5 C 4.362947 3.797709 2.440432 1.379250 0.000000 6 C 5.281350 4.344694 2.881567 2.461450 1.436021 7 O 6.528354 5.633953 4.170438 3.619961 2.356396 8 C 5.024745 3.769387 2.447287 2.794351 2.433610 9 C 3.875793 2.486625 1.414244 2.412134 2.781922 10 H 4.179637 2.654482 2.144267 3.390139 3.868619 11 H 5.980250 4.625242 3.424612 3.880514 3.424111 12 H 4.998218 4.686194 3.429789 2.152278 1.087244 13 H 2.617203 2.778029 2.172190 1.088437 2.126598 14 O 2.381932 1.234416 2.374630 3.664057 4.814396 15 H 1.092452 2.143776 3.468842 4.054047 5.432487 16 H 1.096999 2.186994 2.891655 2.975482 4.285332 17 H 1.096863 2.189121 2.878583 2.947457 4.257299 18 C 8.134799 6.997827 5.598491 5.422986 4.314541 19 C 9.113304 8.123393 6.675601 6.229498 4.950016 20 C 9.750706 8.798944 7.375133 6.898839 5.637705 21 H 10.278306 9.219417 7.837741 7.531804 6.349759 22 H 10.547846 9.682454 8.244500 7.639893 6.326058 23 H 9.088179 8.206280 6.813271 6.290203 5.077699 24 H 9.959255 8.930957 7.496628 7.101587 5.837405 25 H 8.713501 7.864815 6.401856 5.757068 4.410533 26 H 7.795925 6.609138 5.261719 5.219481 4.237943 27 H 7.925719 6.743461 5.389555 5.329255 4.326097 28 Br 10.044863 8.723874 7.469532 7.608832 6.660676 6 7 8 9 10 6 C 0.000000 7 O 1.289827 0.000000 8 C 1.435579 2.413749 0.000000 9 C 2.454632 3.653084 1.380136 0.000000 10 H 3.440940 4.550781 2.144635 1.086900 0.000000 11 H 2.178920 2.694720 1.086200 2.138721 2.468024 12 H 2.159283 2.570480 3.412307 3.868998 4.955776 13 H 3.435039 4.481530 3.882697 3.407068 4.298247 14 O 5.102002 6.376316 4.221215 2.841288 2.500505 15 H 6.279235 7.545330 5.881373 4.628967 4.716420 16 H 5.322819 6.513122 5.242079 4.224563 4.653658 17 H 5.301038 6.489101 5.228560 4.216781 4.653678 18 C 2.965276 2.069270 3.258740 4.631944 5.193980 19 C 3.834347 2.612699 4.519249 5.893796 6.571351 20 C 4.624867 3.479060 5.308507 6.632783 7.296205 21 H 5.210477 4.172968 5.642123 6.948973 7.477098 22 H 5.448091 4.238002 6.271384 7.593296 8.309294 23 H 4.203113 3.198002 4.948771 6.185025 6.896024 24 H 4.694067 3.504929 5.271476 6.646561 7.253478 25 H 3.525713 2.240168 4.499396 5.822559 6.630209 26 H 2.878388 2.284877 2.931116 4.233904 4.723420 27 H 2.966719 2.313130 3.052097 4.365392 4.857144 28 Br 5.240473 4.543075 5.025221 6.238907 6.427392 11 12 13 14 15 11 H 0.000000 12 H 4.316019 0.000000 13 H 4.968883 2.460853 0.000000 14 O 4.864912 5.779311 4.007545 0.000000 15 H 6.766715 6.089842 3.702758 2.462535 0.000000 16 H 6.236762 4.790458 2.427452 3.105909 1.784485 17 H 6.225341 4.758385 2.391507 3.120721 1.784956 18 C 2.754000 4.639055 6.392632 7.469701 9.067271 19 C 4.192609 4.948431 7.074964 8.725660 10.108559 20 C 4.995348 5.565550 7.695695 9.405643 10.745659 21 H 5.145153 6.413801 8.396536 9.705651 11.227245 22 H 6.022645 6.088236 8.355521 10.355283 11.571144 23 H 4.790127 4.991131 7.036999 8.857265 10.082790 24 H 4.826092 5.837180 7.957870 9.481729 10.939519 25 H 4.419744 4.221575 6.499797 8.592665 9.748259 26 H 2.367074 4.690729 6.218123 7.015038 8.691957 27 H 2.479777 4.754681 6.323885 7.154286 8.822289 28 Br 4.102345 7.100361 8.646076 8.909269 10.863198 16 17 18 19 20 16 H 0.000000 17 H 1.765570 0.000000 18 C 8.207293 8.202540 0.000000 19 C 9.085707 9.093202 1.506668 0.000000 20 C 9.574287 9.838849 2.531317 1.529531 0.000000 21 H 10.131860 10.447933 2.782465 2.159508 1.094734 22 H 10.327893 10.575520 3.482477 2.180581 1.097245 23 H 8.818663 9.233432 2.791843 2.171320 1.096798 24 H 10.003574 9.892204 2.124650 1.094189 2.166485 25 H 8.661502 8.588488 2.107801 1.096337 2.166869 26 H 7.808129 8.002659 1.075317 2.261271 2.718281 27 H 8.138358 7.925429 1.076068 2.254118 3.526782 28 Br 10.204479 10.224859 2.495497 3.100876 3.569668 21 22 23 24 25 21 H 0.000000 22 H 1.782228 0.000000 23 H 1.781975 1.774321 0.000000 24 H 2.506334 2.514920 3.077092 0.000000 25 H 3.069142 2.519902 2.510216 1.769362 0.000000 26 H 2.779979 3.794146 2.659717 3.013513 2.878885 27 H 3.754421 4.393372 3.843395 2.529584 2.628774 28 Br 2.993257 4.399607 4.194702 2.910461 4.111854 26 27 28 26 H 0.000000 27 H 1.843676 0.000000 28 Br 2.638014 2.667259 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.041036 0.108810 0.110632 2 6 0 -4.800433 -0.792409 0.144532 3 6 0 -3.480758 -0.172602 0.014116 4 6 0 -3.283390 1.220281 -0.142426 5 6 0 -2.021350 1.763975 -0.260667 6 6 0 -0.838462 0.950250 -0.232676 7 8 0 0.319247 1.506648 -0.350082 8 6 0 -1.052063 -0.460468 -0.074130 9 6 0 -2.323320 -0.984739 0.043430 10 1 0 -2.465880 -2.055665 0.162362 11 1 0 -0.191045 -1.122187 -0.049515 12 1 0 -1.880895 2.835504 -0.379825 13 1 0 -4.142378 1.888172 -0.169939 14 8 0 -4.963077 -2.008327 0.281907 15 1 0 -6.926616 -0.524357 0.201728 16 1 0 -6.030770 0.834678 0.933078 17 1 0 -6.099414 0.679407 -0.824312 18 6 0 2.079415 0.422716 -0.256396 19 6 0 2.927079 1.665614 -0.338364 20 6 0 3.456754 2.117517 1.023507 21 1 0 4.075503 1.326179 1.458684 22 1 0 4.061453 3.028398 0.930868 23 1 0 2.625419 2.331911 1.706062 24 1 0 3.758793 1.474348 -1.023140 25 1 0 2.304068 2.451893 -0.780607 26 1 0 1.733198 0.042467 0.687984 27 1 0 1.781103 -0.097756 -1.149727 28 35 0 3.908957 -1.260378 -0.038504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0640392 0.1547469 0.1374092 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.4717070059 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000018 -0.000042 Ang= 0.01 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) = -3149.80944381 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001187 -0.000067336 -0.000005109 2 6 0.000010109 -0.000073480 0.000004213 3 6 -0.000012688 0.000073136 -0.000002851 4 6 0.000008566 0.000006349 -0.000000915 5 6 -0.000013877 -0.000009679 -0.000013861 6 6 0.000080400 0.000055583 -0.000025728 7 8 0.000025299 0.000029913 -0.000148914 8 6 -0.000014725 0.000002561 -0.000006316 9 6 0.000002884 -0.000008931 0.000007157 10 1 -0.000000774 0.000000067 0.000000743 11 1 0.000006849 -0.000021289 0.000001850 12 1 0.000000392 0.000003652 -0.000000633 13 1 -0.000001822 0.000003660 -0.000000126 14 8 -0.000007711 -0.000012665 0.000004530 15 1 -0.000001905 0.000055271 0.000002902 16 1 0.000034925 0.000015202 -0.000001194 17 1 -0.000035735 0.000015355 0.000003212 18 6 -0.000014339 0.000015460 0.000362183 19 6 0.000312462 0.000047842 -0.000179634 20 6 -0.000079488 -0.000017304 -0.000066730 21 1 -0.000041909 0.000022452 -0.000005725 22 1 0.000007266 -0.000001537 0.000074057 23 1 0.000025454 -0.000032664 -0.000016270 24 1 -0.000012382 0.000035565 -0.000040166 25 1 -0.000280087 -0.000080059 0.000123193 26 1 -0.000043082 -0.000024960 -0.000011473 27 1 0.000018098 -0.000017519 -0.000061556 28 35 0.000029007 -0.000014645 0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362183 RMS 0.000073452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191670 RMS 0.000032082 Search for a saddle point. Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00235 0.00064 0.00324 0.00690 0.01241 Eigenvalues --- 0.01645 0.01746 0.01930 0.01950 0.02037 Eigenvalues --- 0.02068 0.02087 0.02149 0.02169 0.02715 Eigenvalues --- 0.02847 0.02968 0.03571 0.04061 0.04622 Eigenvalues --- 0.05378 0.05467 0.05725 0.05736 0.06357 Eigenvalues --- 0.06954 0.07235 0.07378 0.08073 0.08411 Eigenvalues --- 0.09464 0.10334 0.12387 0.14403 0.15987 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16101 0.16122 0.20162 Eigenvalues --- 0.22000 0.22917 0.23990 0.24891 0.24999 Eigenvalues --- 0.25000 0.25019 0.25133 0.28580 0.29096 Eigenvalues --- 0.32364 0.34020 0.34025 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42202 0.42452 0.46698 0.49172 Eigenvalues --- 0.69987 0.77411 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D70 D64 D71 1 0.33976 -0.32004 0.26952 0.25781 0.25365 D69 D65 D63 D67 D68 1 0.24596 0.24195 0.23425 0.23313 0.21726 RFO step: Lambda0=1.704890199D-08 Lambda=-1.12284574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01233066 RMS(Int)= 0.00017043 Iteration 2 RMS(Cart)= 0.00017888 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89840 0.00000 0.00000 0.00009 0.00009 2.89849 R2 2.06444 0.00000 0.00000 0.00001 0.00001 2.06444 R3 2.07303 0.00003 0.00000 -0.00021 -0.00021 2.07282 R4 2.07277 -0.00003 0.00000 0.00017 0.00017 2.07294 R5 2.76618 -0.00001 0.00000 -0.00016 -0.00016 2.76603 R6 2.33271 0.00001 0.00000 0.00008 0.00008 2.33279 R7 2.67487 0.00001 0.00000 0.00008 0.00008 2.67495 R8 2.67253 0.00000 0.00000 0.00008 0.00008 2.67262 R9 2.60641 0.00000 0.00000 -0.00003 -0.00003 2.60638 R10 2.05685 0.00000 0.00000 0.00002 0.00002 2.05687 R11 2.71369 0.00001 0.00000 0.00016 0.00016 2.71385 R12 2.05459 0.00000 0.00000 0.00001 0.00001 2.05460 R13 2.43742 -0.00004 0.00000 -0.00043 -0.00043 2.43699 R14 2.71285 0.00001 0.00000 0.00026 0.00026 2.71311 R15 3.91035 0.00019 0.00000 0.00480 0.00480 3.91515 R16 4.23330 -0.00008 0.00000 0.00567 0.00568 4.23898 R17 2.60808 0.00000 0.00000 -0.00008 -0.00008 2.60800 R18 2.05262 0.00000 0.00000 0.00001 0.00001 2.05263 R19 2.05394 0.00000 0.00000 0.00002 0.00002 2.05396 R20 2.84719 0.00004 0.00000 -0.00011 -0.00012 2.84707 R21 2.03206 0.00001 0.00000 -0.00003 -0.00003 2.03202 R22 2.03347 0.00000 0.00000 -0.00005 -0.00005 2.03342 R23 4.71581 0.00000 0.00000 -0.00598 -0.00598 4.70983 R24 2.89039 -0.00006 0.00000 -0.00015 -0.00015 2.89024 R25 2.06772 -0.00005 0.00000 -0.00005 -0.00006 2.06766 R26 2.07178 -0.00015 0.00000 0.00034 0.00034 2.07212 R27 2.06875 0.00001 0.00000 0.00016 0.00016 2.06890 R28 2.07349 0.00000 0.00000 -0.00005 -0.00005 2.07345 R29 2.07265 -0.00002 0.00000 -0.00010 -0.00010 2.07254 R30 5.49997 0.00000 0.00000 -0.00642 -0.00642 5.49356 A1 1.88945 0.00000 0.00000 -0.00007 -0.00007 1.88938 A2 1.94406 -0.00002 0.00000 0.00264 0.00264 1.94670 A3 1.94718 0.00002 0.00000 -0.00252 -0.00252 1.94465 A4 1.90559 -0.00001 0.00000 0.00089 0.00089 1.90647 A5 1.90650 0.00001 0.00000 -0.00096 -0.00097 1.90554 A6 1.87060 0.00000 0.00000 0.00003 0.00003 1.87063 A7 2.06969 0.00000 0.00000 0.00004 0.00004 2.06972 A8 2.06538 0.00000 0.00000 -0.00009 -0.00009 2.06529 A9 2.14811 0.00000 0.00000 0.00004 0.00004 2.14816 A10 2.15582 0.00000 0.00000 0.00003 0.00003 2.15585 A11 2.08614 0.00000 0.00000 0.00004 0.00004 2.08618 A12 2.04122 0.00000 0.00000 -0.00007 -0.00007 2.04115 A13 2.12348 0.00000 0.00000 0.00010 0.00010 2.12358 A14 2.09045 0.00000 0.00000 -0.00001 -0.00001 2.09044 A15 2.06925 0.00000 0.00000 -0.00009 -0.00009 2.06916 A16 2.12784 0.00000 0.00000 0.00002 0.00002 2.12787 A17 2.11309 0.00000 0.00000 0.00001 0.00001 2.11310 A18 2.04225 0.00000 0.00000 -0.00004 -0.00004 2.04222 A19 2.08649 0.00002 0.00000 0.00030 0.00030 2.08678 A20 2.02242 -0.00001 0.00000 -0.00019 -0.00019 2.02224 A21 2.17427 -0.00001 0.00000 -0.00011 -0.00011 2.17416 A22 2.13342 0.00008 0.00000 0.00238 0.00239 2.13581 A23 1.01933 -0.00003 0.00000 -0.00072 -0.00072 1.01861 A24 2.11736 0.00001 0.00000 0.00014 0.00014 2.11750 A25 2.07512 -0.00001 0.00000 -0.00030 -0.00030 2.07482 A26 2.09071 0.00000 0.00000 0.00015 0.00015 2.09086 A27 2.13405 0.00000 0.00000 -0.00002 -0.00002 2.13403 A28 2.04962 0.00000 0.00000 -0.00004 -0.00004 2.04959 A29 2.09951 0.00000 0.00000 0.00006 0.00006 2.09956 A30 1.61480 -0.00007 0.00000 -0.00131 -0.00132 1.61348 A31 1.52190 0.00002 0.00000 -0.00025 -0.00025 1.52165 A32 1.55076 0.00002 0.00000 -0.00313 -0.00312 1.54764 A33 2.11838 0.00002 0.00000 -0.00110 -0.00109 2.11729 A34 2.10576 -0.00001 0.00000 0.00105 0.00104 2.10680 A35 1.72001 0.00000 0.00000 0.00154 0.00153 1.72154 A36 2.05873 -0.00001 0.00000 -0.00008 -0.00009 2.05864 A37 1.49158 0.00002 0.00000 -0.00044 -0.00044 1.49114 A38 1.52029 0.00002 0.00000 0.00352 0.00352 1.52380 A39 1.97156 -0.00005 0.00000 -0.00150 -0.00150 1.97006 A40 1.89388 -0.00001 0.00000 0.00097 0.00097 1.89485 A41 1.86906 -0.00001 0.00000 0.00173 0.00172 1.87079 A42 1.92372 0.00003 0.00000 -0.00089 -0.00089 1.92283 A43 1.92204 0.00004 0.00000 -0.00053 -0.00052 1.92151 A44 1.88059 -0.00001 0.00000 0.00039 0.00039 1.88098 A45 1.91357 0.00000 0.00000 0.00010 0.00010 1.91367 A46 1.94008 0.00002 0.00000 -0.00001 -0.00001 1.94007 A47 1.92770 -0.00003 0.00000 -0.00044 -0.00044 1.92725 A48 1.89880 -0.00001 0.00000 -0.00020 -0.00020 1.89861 A49 1.89898 0.00001 0.00000 0.00021 0.00021 1.89919 A50 1.88387 0.00001 0.00000 0.00035 0.00035 1.88422 A51 1.56254 0.00002 0.00000 0.00217 0.00216 1.56469 A52 1.69446 0.00010 0.00000 -0.00251 -0.00252 1.69194 A53 0.79387 0.00000 0.00000 0.00130 0.00130 0.79517 A54 3.15275 0.00005 0.00000 0.00166 0.00166 3.15441 A55 3.33480 -0.00008 0.00000 0.00023 0.00022 3.33502 A56 3.02177 0.00000 0.00000 0.00359 0.00359 3.02537 A57 3.10907 0.00000 0.00000 -0.00086 -0.00086 3.10821 D1 3.12308 0.00006 0.00000 0.03544 0.03544 -3.12466 D2 -0.01953 0.00003 0.00000 0.03142 0.03142 0.01189 D3 -1.06482 0.00004 0.00000 0.03810 0.03810 -1.02671 D4 2.07575 0.00001 0.00000 0.03408 0.03408 2.10984 D5 1.02476 0.00004 0.00000 0.03822 0.03822 1.06298 D6 -2.11785 0.00001 0.00000 0.03420 0.03420 -2.08365 D7 0.00007 -0.00001 0.00000 -0.00600 -0.00600 -0.00593 D8 3.14102 -0.00001 0.00000 -0.00443 -0.00443 3.13659 D9 -3.14044 0.00002 0.00000 -0.00178 -0.00178 3.14096 D10 0.00050 0.00002 0.00000 -0.00021 -0.00021 0.00029 D11 3.14048 0.00000 0.00000 0.00148 0.00148 -3.14122 D12 0.00054 0.00000 0.00000 -0.00015 -0.00015 0.00039 D13 -0.00048 0.00000 0.00000 -0.00005 -0.00005 -0.00053 D14 -3.14042 0.00000 0.00000 -0.00169 -0.00169 3.14108 D15 -3.14129 0.00000 0.00000 -0.00054 -0.00054 3.14136 D16 0.00161 0.00000 0.00000 -0.00068 -0.00068 0.00093 D17 -0.00030 0.00000 0.00000 0.00093 0.00093 0.00063 D18 -3.14058 0.00000 0.00000 0.00079 0.00079 -3.13980 D19 0.00071 0.00000 0.00000 -0.00134 -0.00134 -0.00064 D20 -3.14082 0.00000 0.00000 -0.00067 -0.00067 -3.14149 D21 3.14067 0.00000 0.00000 0.00028 0.00028 3.14095 D22 -0.00086 0.00000 0.00000 0.00095 0.00095 0.00009 D23 3.13903 0.00000 0.00000 0.00112 0.00112 3.14015 D24 -0.00016 0.00001 0.00000 0.00178 0.00178 0.00162 D25 -0.00262 0.00000 0.00000 0.00047 0.00047 -0.00215 D26 3.14138 0.00000 0.00000 0.00113 0.00113 -3.14068 D27 3.10435 0.00002 0.00000 0.00643 0.00642 3.11077 D28 -0.03987 0.00001 0.00000 0.00571 0.00570 -0.03417 D29 -0.00061 -0.00001 0.00000 -0.00090 -0.00090 -0.00152 D30 3.13841 -0.00001 0.00000 -0.00174 -0.00174 3.13667 D31 -3.13966 0.00000 0.00000 -0.00021 -0.00021 -3.13987 D32 -0.00064 0.00000 0.00000 -0.00104 -0.00104 -0.00168 D33 2.80360 -0.00003 0.00000 0.00256 0.00256 2.80616 D34 -0.42203 -0.00004 0.00000 0.00419 0.00420 -0.41783 D35 -3.06140 0.00001 0.00000 0.00668 0.00667 -3.05473 D36 -0.94422 0.00003 0.00000 0.00561 0.00561 -0.93861 D37 1.11636 0.00002 0.00000 0.00575 0.00575 1.12211 D38 0.20001 0.00001 0.00000 0.00308 0.00308 0.20309 D39 2.31719 0.00003 0.00000 0.00202 0.00202 2.31921 D40 -1.90541 0.00002 0.00000 0.00215 0.00215 -1.90326 D41 -0.27846 -0.00004 0.00000 -0.00422 -0.00421 -0.28267 D42 2.88444 0.00001 0.00000 0.00909 0.00909 2.89353 D43 -0.14424 0.00001 0.00000 0.00567 0.00567 -0.13857 D44 0.00086 0.00000 0.00000 -0.00043 -0.00043 0.00043 D45 3.14110 0.00000 0.00000 -0.00028 -0.00028 3.14082 D46 -3.13814 0.00001 0.00000 0.00041 0.00041 -3.13773 D47 0.00211 0.00001 0.00000 0.00056 0.00056 0.00267 D48 1.74889 -0.00002 0.00000 -0.00680 -0.00680 1.74209 D49 -2.39575 -0.00001 0.00000 -0.00824 -0.00824 -2.40400 D50 -0.37015 -0.00003 0.00000 -0.00639 -0.00640 -0.37655 D51 0.20855 0.00001 0.00000 -0.00568 -0.00568 0.20287 D52 2.34710 0.00002 0.00000 -0.00713 -0.00713 2.33997 D53 -1.91049 0.00000 0.00000 -0.00528 -0.00528 -1.91577 D54 -2.96072 -0.00003 0.00000 -0.01116 -0.01116 -2.97189 D55 -0.82218 -0.00003 0.00000 -0.01261 -0.01261 -0.83479 D56 1.20342 -0.00004 0.00000 -0.01076 -0.01076 1.19266 D57 -1.36019 -0.00001 0.00000 -0.00594 -0.00594 -1.36612 D58 0.77836 -0.00001 0.00000 -0.00738 -0.00738 0.77098 D59 2.80396 -0.00002 0.00000 -0.00553 -0.00553 2.79843 D60 -0.35866 0.00001 0.00000 0.00298 0.00299 -0.35567 D61 -2.47187 -0.00001 0.00000 0.00415 0.00415 -2.46771 D62 1.74569 0.00000 0.00000 0.00460 0.00461 1.75029 D63 1.05057 -0.00004 0.00000 0.00007 0.00007 1.05064 D64 -3.13255 -0.00004 0.00000 -0.00011 -0.00011 -3.13267 D65 -1.04188 -0.00003 0.00000 0.00003 0.00003 -1.04185 D66 -1.07122 -0.00002 0.00000 0.00050 0.00051 -1.07072 D67 1.02884 -0.00002 0.00000 0.00032 0.00032 1.02916 D68 3.11952 -0.00001 0.00000 0.00046 0.00046 3.11998 D69 3.13938 -0.00005 0.00000 0.00091 0.00091 3.14029 D70 -1.04374 -0.00006 0.00000 0.00072 0.00072 -1.04302 D71 1.04693 -0.00004 0.00000 0.00086 0.00086 1.04780 D72 -0.63769 0.00000 0.00000 0.00581 0.00581 -0.63188 D73 1.52962 -0.00004 0.00000 0.00400 0.00400 1.53362 D74 -2.65582 0.00002 0.00000 0.00307 0.00308 -2.65274 D75 0.34309 0.00005 0.00000 0.00575 0.00575 0.34885 D76 -1.80688 0.00010 0.00000 0.00681 0.00681 -1.80007 D77 2.37750 0.00004 0.00000 0.00797 0.00796 2.38546 D78 0.49837 0.00001 0.00000 -0.00447 -0.00447 0.49389 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.078170 0.001800 NO RMS Displacement 0.012330 0.001200 NO Predicted change in Energy=-5.657317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151042 0.045536 0.089153 2 6 0 -0.071957 0.012276 1.620565 3 6 0 1.247720 -0.006339 2.253475 4 6 0 2.462946 -0.002307 1.527587 5 6 0 3.686555 -0.020807 2.163773 6 6 0 3.797714 -0.044384 3.595378 7 8 0 4.965261 -0.062703 4.142704 8 6 0 2.558204 -0.049560 4.319855 9 6 0 1.343903 -0.030911 3.664276 10 1 0 0.415516 -0.035902 4.229467 11 1 0 2.585215 -0.071822 5.405497 12 1 0 4.614068 -0.017416 1.596480 13 1 0 2.442513 0.015793 0.439481 14 8 0 -1.126842 0.007947 2.261726 15 1 0 -1.204563 0.073286 -0.198562 16 1 0 0.358931 0.925621 -0.321385 17 1 0 0.320829 -0.839206 -0.355676 18 6 0 5.227444 -0.043465 6.197768 19 6 0 6.725527 0.053627 6.070547 20 6 0 7.247011 1.479131 6.258186 21 1 0 6.977270 1.841447 7.255479 22 1 0 8.338265 1.518929 6.151061 23 1 0 6.808964 2.148733 5.508125 24 1 0 7.181757 -0.614971 6.806764 25 1 0 6.990655 -0.316249 5.072925 26 1 0 4.609868 0.836630 6.215065 27 1 0 4.740810 -1.002079 6.243706 28 35 0 5.057297 0.030593 8.683184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533813 0.000000 3 C 2.577502 1.463718 0.000000 4 C 2.984010 2.536650 1.415523 0.000000 5 C 4.362981 3.797708 2.440528 1.379237 0.000000 6 C 5.281513 4.344819 2.881774 2.461531 1.436108 7 O 6.528365 5.633860 4.170429 3.619953 2.356483 8 C 5.024728 3.769316 2.447277 2.794292 2.433659 9 C 3.875849 2.486620 1.414289 2.412159 2.782019 10 H 4.179691 2.654491 2.144290 3.390170 3.868723 11 H 5.980333 4.625294 3.424679 3.880459 3.424080 12 H 4.998227 4.686181 3.429879 2.152278 1.087250 13 H 2.617277 2.778044 2.172233 1.088449 2.126538 14 O 2.381948 1.234459 2.374619 3.664102 4.814480 15 H 1.092455 2.143767 3.468791 4.054125 5.432543 16 H 1.096888 2.188842 2.878957 2.950699 4.259673 17 H 1.096952 2.187426 2.891446 2.972498 4.283166 18 C 8.139485 7.002682 5.603306 5.427221 4.318329 19 C 9.113964 8.124644 6.676826 6.229864 4.950129 20 C 9.738755 8.787861 7.364498 6.889159 5.629465 21 H 10.266175 9.208134 7.827011 7.522452 6.342102 22 H 10.534987 9.670948 8.233678 7.629551 6.317251 23 H 9.068097 8.186859 6.794448 6.273717 5.063698 24 H 9.966570 8.939043 7.504378 7.107197 5.841818 25 H 8.716233 7.868114 6.405205 5.759178 4.412202 26 H 7.798647 6.611239 5.263919 5.223556 4.242720 27 H 7.931346 6.750192 5.395844 5.331978 4.326685 28 Br 10.049099 8.728699 7.473648 7.611459 6.662154 6 7 8 9 10 6 C 0.000000 7 O 1.289600 0.000000 8 C 1.435716 2.413603 0.000000 9 C 2.454815 3.652963 1.380093 0.000000 10 H 3.441134 4.550651 2.144637 1.086908 0.000000 11 H 2.178861 2.694318 1.086206 2.138780 2.468184 12 H 2.159341 2.570728 3.412387 3.869101 4.955885 13 H 3.435095 4.481549 3.882648 3.407114 4.298300 14 O 5.102217 6.376268 4.221228 2.841345 2.500559 15 H 6.279379 7.545317 5.881292 4.628936 4.716356 16 H 5.301619 6.490235 5.227703 4.215520 4.651663 17 H 5.322715 6.512229 5.243088 4.226113 4.655942 18 C 2.969270 2.071810 3.263654 4.636878 5.198935 19 C 3.835121 2.613168 4.521300 5.895690 6.573723 20 C 4.616199 3.472593 5.298956 6.622332 7.285626 21 H 5.202141 4.166933 5.632223 6.938104 7.465775 22 H 5.439859 4.232282 6.262793 7.583350 8.299396 23 H 4.187599 3.186544 4.930866 6.165835 6.876320 24 H 4.700034 3.509284 5.280308 6.655592 7.263595 25 H 3.528729 2.243172 4.503872 5.826793 6.634943 26 H 2.880719 2.286873 2.930270 4.233873 4.721917 27 H 2.969891 2.312362 3.061416 4.374427 4.868145 28 Br 5.241941 4.542371 5.028970 6.243598 6.433207 11 12 13 14 15 11 H 0.000000 12 H 4.315995 0.000000 13 H 4.968838 2.460773 0.000000 14 O 4.865083 5.779381 4.007610 0.000000 15 H 6.766753 6.089899 3.702913 2.462382 0.000000 16 H 6.224821 4.761692 2.397502 3.118029 1.784958 17 H 6.237582 4.787290 2.421743 3.108732 1.784419 18 C 2.758600 4.642064 6.396658 7.474760 9.071791 19 C 4.195260 4.947786 7.074924 8.727480 10.108830 20 C 4.986469 5.559096 7.686475 9.394546 10.728239 21 H 5.135482 6.408148 8.387781 9.694118 11.208546 22 H 6.015309 6.080642 8.345146 10.343996 11.553059 23 H 4.772992 4.981038 7.021858 8.837369 10.054371 24 H 4.835986 5.839278 7.962450 9.490955 10.948912 25 H 4.424732 4.221746 6.501128 8.596611 9.752021 26 H 2.362182 4.696887 6.223229 7.016085 8.690507 27 H 2.492903 4.752088 6.325130 7.162798 8.832140 28 Br 4.106691 7.100713 8.648466 8.915112 10.867296 16 17 18 19 20 16 H 0.000000 17 H 1.765571 0.000000 18 C 8.193955 8.225309 0.000000 19 C 9.063703 9.116668 1.506606 0.000000 20 C 9.541634 9.853418 2.529941 1.529450 0.000000 21 H 10.101980 10.460582 2.780923 2.159569 1.094817 22 H 10.291469 10.591398 3.481445 2.180486 1.097221 23 H 8.779642 9.241636 2.789721 2.170887 1.096742 24 H 9.986736 9.920845 2.125285 1.094159 2.165747 25 H 8.638321 8.615670 2.109169 1.096518 2.166553 26 H 7.797664 8.023648 1.075299 2.260529 2.714625 27 H 8.125104 7.944470 1.076041 2.254683 3.526706 28 Br 10.195978 10.241663 2.492334 3.099902 3.574034 21 22 23 24 25 21 H 0.000000 22 H 1.782151 0.000000 23 H 1.782133 1.774481 0.000000 24 H 2.505423 2.514157 3.076280 0.000000 25 H 3.069100 2.519188 2.509691 1.769733 0.000000 26 H 2.774294 3.790854 2.656577 3.011954 2.881278 27 H 3.756471 4.393830 3.840046 2.534780 2.627336 28 Br 3.000638 4.403582 4.199506 2.907066 4.110005 26 27 28 26 H 0.000000 27 H 1.843588 0.000000 28 Br 2.634672 2.667888 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.041683 0.109422 0.109457 2 6 0 -4.801473 -0.792363 0.144746 3 6 0 -3.481517 -0.173388 0.014143 4 6 0 -3.283694 1.218498 -0.150848 5 6 0 -2.021465 1.761370 -0.270695 6 6 0 -0.838501 0.947934 -0.234305 7 8 0 0.319415 1.503244 -0.352322 8 6 0 -1.052694 -0.461925 -0.067872 9 6 0 -2.324167 -0.985459 0.050134 10 1 0 -2.467074 -2.055693 0.174818 11 1 0 -0.191680 -1.123460 -0.038380 12 1 0 -1.880789 2.832059 -0.396979 13 1 0 -4.142621 1.886164 -0.185313 14 8 0 -4.964622 -2.007614 0.287700 15 1 0 -6.925774 -0.519434 0.237445 16 1 0 -6.015119 0.862074 0.906935 17 1 0 -6.117864 0.648786 -0.842692 18 6 0 2.083511 0.420850 -0.258577 19 6 0 2.927381 1.666788 -0.331953 20 6 0 3.442720 2.117244 1.035794 21 1 0 4.060155 1.326997 1.475006 22 1 0 4.045264 3.030279 0.950915 23 1 0 2.604039 2.327095 1.710643 24 1 0 3.766729 1.479742 -1.008483 25 1 0 2.306571 2.452807 -0.778184 26 1 0 1.735474 0.036307 0.683371 27 1 0 1.785580 -0.094656 -1.154878 28 35 0 3.912807 -1.257941 -0.041640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0647277 0.1546361 0.1373746 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.4222153427 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000096 -0.000210 Ang= 0.03 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80944555 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001388 -0.000179135 0.000007551 2 6 0.000013308 0.000780351 0.000022031 3 6 -0.000004345 -0.000173557 -0.000021997 4 6 0.000014112 -0.000067885 -0.000011100 5 6 -0.000037546 0.000071692 -0.000021020 6 6 0.000065825 -0.000045328 0.000019431 7 8 0.000095648 0.000052038 -0.000350024 8 6 0.000004861 -0.000005024 -0.000024791 9 6 0.000006550 -0.000041233 0.000018951 10 1 -0.000000288 -0.000002489 0.000000835 11 1 0.000003753 0.000000878 0.000016959 12 1 0.000000613 0.000018182 -0.000000695 13 1 -0.000002348 -0.000007729 -0.000003956 14 8 -0.000007193 -0.000261991 -0.000005184 15 1 -0.000002761 -0.000038790 0.000000049 16 1 -0.000031787 -0.000018903 0.000079119 17 1 0.000022124 -0.000020498 -0.000078756 18 6 -0.000087572 0.000079090 0.000683137 19 6 0.000458376 0.000116622 -0.000217559 20 6 -0.000040548 0.000028389 -0.000042349 21 1 -0.000035043 0.000024854 -0.000039093 22 1 0.000019079 0.000030459 0.000074755 23 1 0.000032100 -0.000009812 -0.000008659 24 1 -0.000085121 -0.000074951 -0.000090993 25 1 -0.000450738 -0.000097431 0.000230508 26 1 -0.000058792 -0.000059441 -0.000163461 27 1 0.000032323 -0.000060250 -0.000020790 28 35 0.000074022 -0.000038108 -0.000052899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780351 RMS 0.000154947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339688 RMS 0.000058133 Search for a saddle point. Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00699 0.00046 0.00174 0.00526 0.01237 Eigenvalues --- 0.01644 0.01747 0.01930 0.01950 0.02039 Eigenvalues --- 0.02069 0.02089 0.02149 0.02170 0.02835 Eigenvalues --- 0.02927 0.03021 0.03576 0.04064 0.04594 Eigenvalues --- 0.05390 0.05451 0.05725 0.05737 0.06360 Eigenvalues --- 0.06954 0.07233 0.07347 0.08075 0.08423 Eigenvalues --- 0.09411 0.10169 0.12390 0.14388 0.15988 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16100 0.16127 0.20163 Eigenvalues --- 0.22000 0.22917 0.23991 0.24886 0.24999 Eigenvalues --- 0.25000 0.25019 0.25104 0.28575 0.29096 Eigenvalues --- 0.32364 0.34020 0.34025 0.34530 0.34811 Eigenvalues --- 0.34813 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36667 0.36669 0.38213 Eigenvalues --- 0.39029 0.42201 0.42452 0.46698 0.49172 Eigenvalues --- 0.69988 0.77280 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D56 D54 D55 1 0.43745 -0.35491 -0.22919 -0.22619 -0.20734 D33 D34 D52 D64 D70 1 -0.17640 -0.17156 0.15856 0.15106 0.14738 RFO step: Lambda0=1.106256916D-05 Lambda=-4.51572273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03364311 RMS(Int)= 0.00068525 Iteration 2 RMS(Cart)= 0.00089164 RMS(Int)= 0.00009767 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00009766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89849 -0.00001 0.00000 -0.00029 -0.00029 2.89820 R2 2.06444 0.00000 0.00000 -0.00003 -0.00003 2.06441 R3 2.07282 -0.00006 0.00000 0.00001 0.00001 2.07283 R4 2.07294 0.00006 0.00000 0.00002 0.00002 2.07296 R5 2.76603 -0.00001 0.00000 0.00053 0.00053 2.76656 R6 2.33279 0.00000 0.00000 -0.00033 -0.00033 2.33246 R7 2.67495 0.00001 0.00000 -0.00027 -0.00027 2.67468 R8 2.67262 0.00001 0.00000 -0.00025 -0.00025 2.67237 R9 2.60638 -0.00001 0.00000 0.00016 0.00016 2.60654 R10 2.05687 0.00000 0.00000 -0.00004 -0.00004 2.05683 R11 2.71385 0.00003 0.00000 -0.00080 -0.00080 2.71305 R12 2.05460 0.00000 0.00000 -0.00005 -0.00005 2.05455 R13 2.43699 -0.00005 0.00000 0.00149 0.00149 2.43848 R14 2.71311 -0.00002 0.00000 -0.00133 -0.00133 2.71178 R15 3.91515 0.00034 0.00000 -0.02370 -0.02368 3.89147 R16 4.23898 -0.00013 0.00000 -0.01233 -0.01220 4.22678 R17 2.60800 -0.00001 0.00000 0.00029 0.00029 2.60829 R18 2.05263 0.00002 0.00000 0.00008 0.00008 2.05271 R19 2.05396 0.00000 0.00000 -0.00005 -0.00005 2.05390 R20 2.84707 0.00009 0.00000 0.00014 -0.00018 2.84690 R21 2.03202 -0.00002 0.00000 -0.00024 -0.00024 2.03178 R22 2.03342 0.00004 0.00000 0.00062 0.00062 2.03404 R23 4.70983 -0.00003 0.00000 0.02314 0.02319 4.73302 R24 2.89024 0.00006 0.00000 0.00097 0.00097 2.89121 R25 2.06766 -0.00005 0.00000 -0.00066 -0.00063 2.06703 R26 2.07212 -0.00024 0.00000 -0.00128 -0.00134 2.07078 R27 2.06890 -0.00002 0.00000 0.00037 0.00037 2.06928 R28 2.07345 0.00001 0.00000 0.00002 0.00002 2.07346 R29 2.07254 -0.00001 0.00000 -0.00063 -0.00063 2.07191 R30 5.49356 -0.00004 0.00000 -0.02631 -0.02629 5.46727 A1 1.88938 0.00000 0.00000 -0.00002 -0.00003 1.88936 A2 1.94670 -0.00010 0.00000 -0.00321 -0.00321 1.94349 A3 1.94465 0.00010 0.00000 0.00326 0.00326 1.94791 A4 1.90647 0.00003 0.00000 -0.00093 -0.00094 1.90553 A5 1.90554 -0.00004 0.00000 0.00087 0.00087 1.90641 A6 1.87063 0.00000 0.00000 0.00005 0.00005 1.87068 A7 2.06972 0.00000 0.00000 0.00011 0.00004 2.06976 A8 2.06529 -0.00001 0.00000 0.00030 0.00022 2.06552 A9 2.14816 0.00000 0.00000 -0.00030 -0.00037 2.14778 A10 2.15585 0.00001 0.00000 -0.00011 -0.00011 2.15574 A11 2.08618 -0.00001 0.00000 -0.00015 -0.00015 2.08603 A12 2.04115 0.00000 0.00000 0.00026 0.00026 2.04141 A13 2.12358 -0.00001 0.00000 -0.00033 -0.00033 2.12325 A14 2.09044 0.00001 0.00000 0.00027 0.00027 2.09071 A15 2.06916 0.00001 0.00000 0.00006 0.00006 2.06923 A16 2.12787 0.00001 0.00000 -0.00032 -0.00032 2.12755 A17 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A18 2.04222 -0.00001 0.00000 0.00032 0.00032 2.04254 A19 2.08678 0.00005 0.00000 -0.00105 -0.00105 2.08573 A20 2.02224 -0.00001 0.00000 0.00098 0.00098 2.02321 A21 2.17416 -0.00004 0.00000 0.00008 0.00008 2.17424 A22 2.13581 0.00003 0.00000 0.00018 0.00025 2.13606 A23 1.01861 -0.00006 0.00000 0.00144 0.00129 1.01990 A24 2.11750 0.00001 0.00000 -0.00053 -0.00053 2.11697 A25 2.07482 -0.00001 0.00000 0.00061 0.00061 2.07543 A26 2.09086 0.00000 0.00000 -0.00008 -0.00008 2.09078 A27 2.13403 0.00000 0.00000 -0.00006 -0.00006 2.13398 A28 2.04959 0.00000 0.00000 0.00030 0.00030 2.04989 A29 2.09956 0.00000 0.00000 -0.00025 -0.00025 2.09932 A30 1.61348 -0.00011 0.00000 -0.00365 -0.00394 1.60954 A31 1.52165 -0.00001 0.00000 0.01129 0.01142 1.53307 A32 1.54764 0.00005 0.00000 0.00983 0.00998 1.55762 A33 2.11729 0.00003 0.00000 -0.00139 -0.00138 2.11591 A34 2.10680 -0.00003 0.00000 0.00180 0.00172 2.10852 A35 1.72154 -0.00001 0.00000 -0.00136 -0.00155 1.71999 A36 2.05864 0.00000 0.00000 0.00015 0.00005 2.05869 A37 1.49114 0.00008 0.00000 -0.01065 -0.01064 1.48050 A38 1.52380 0.00001 0.00000 -0.00528 -0.00508 1.51873 A39 1.97006 -0.00001 0.00000 -0.00442 -0.00452 1.96554 A40 1.89485 -0.00004 0.00000 0.00354 0.00352 1.89837 A41 1.87079 -0.00004 0.00000 -0.00770 -0.00779 1.86300 A42 1.92283 0.00006 0.00000 0.00281 0.00290 1.92574 A43 1.92151 0.00004 0.00000 0.00293 0.00297 1.92449 A44 1.88098 -0.00002 0.00000 0.00292 0.00295 1.88393 A45 1.91367 0.00000 0.00000 -0.00257 -0.00257 1.91110 A46 1.94007 0.00006 0.00000 0.00323 0.00323 1.94329 A47 1.92725 0.00000 0.00000 0.00033 0.00033 1.92758 A48 1.89861 -0.00003 0.00000 -0.00499 -0.00499 1.89362 A49 1.89919 -0.00002 0.00000 0.00150 0.00150 1.90069 A50 1.88422 -0.00001 0.00000 0.00248 0.00247 1.88669 A51 1.56469 0.00003 0.00000 0.02174 0.02152 1.58621 A52 1.69194 0.00018 0.00000 -0.00886 -0.00935 1.68258 A53 0.79517 0.00000 0.00000 0.00304 0.00291 0.79808 A54 3.15441 -0.00003 0.00000 0.00162 0.00155 3.15596 A55 3.33502 -0.00012 0.00000 -0.00501 -0.00549 3.32953 A56 3.02537 -0.00001 0.00000 -0.00145 -0.00147 3.02389 A57 3.10821 0.00001 0.00000 -0.00263 -0.00275 3.10546 D1 -3.12466 -0.00012 0.00000 -0.02820 -0.02820 3.13033 D2 0.01189 0.00010 0.00000 -0.00661 -0.00661 0.00528 D3 -1.02671 -0.00014 0.00000 -0.03133 -0.03133 -1.05805 D4 2.10984 0.00008 0.00000 -0.00975 -0.00975 2.10009 D5 1.06298 -0.00014 0.00000 -0.03124 -0.03124 1.03174 D6 -2.08365 0.00008 0.00000 -0.00965 -0.00966 -2.09331 D7 -0.00593 0.00009 0.00000 0.01349 0.01349 0.00756 D8 3.13659 0.00010 0.00000 0.01428 0.01428 -3.13231 D9 3.14096 -0.00014 0.00000 -0.00919 -0.00918 3.13178 D10 0.00029 -0.00013 0.00000 -0.00839 -0.00839 -0.00810 D11 -3.14122 -0.00001 0.00000 -0.00200 -0.00200 3.13997 D12 0.00039 0.00000 0.00000 -0.00041 -0.00041 -0.00002 D13 -0.00053 -0.00002 0.00000 -0.00278 -0.00278 -0.00330 D14 3.14108 -0.00001 0.00000 -0.00118 -0.00118 3.13990 D15 3.14136 0.00001 0.00000 0.00197 0.00197 -3.13986 D16 0.00093 -0.00001 0.00000 -0.00006 -0.00006 0.00087 D17 0.00063 0.00002 0.00000 0.00271 0.00271 0.00334 D18 -3.13980 0.00001 0.00000 0.00068 0.00068 -3.13912 D19 -0.00064 0.00002 0.00000 0.00122 0.00122 0.00058 D20 -3.14149 0.00002 0.00000 0.00236 0.00236 -3.13913 D21 3.14095 0.00001 0.00000 -0.00036 -0.00036 3.14059 D22 0.00009 0.00001 0.00000 0.00078 0.00078 0.00087 D23 3.14015 0.00000 0.00000 0.00233 0.00233 -3.14070 D24 0.00162 -0.00001 0.00000 0.00051 0.00052 0.00214 D25 -0.00215 0.00000 0.00000 0.00124 0.00124 -0.00092 D26 -3.14068 -0.00001 0.00000 -0.00058 -0.00058 -3.14126 D27 3.11077 -0.00002 0.00000 0.01153 0.01154 3.12232 D28 -0.03417 0.00000 0.00000 0.01352 0.01353 -0.02064 D29 -0.00152 0.00001 0.00000 -0.00059 -0.00059 -0.00211 D30 3.13667 0.00001 0.00000 -0.00248 -0.00248 3.13419 D31 -3.13987 -0.00001 0.00000 -0.00251 -0.00251 3.14081 D32 -0.00168 -0.00001 0.00000 -0.00440 -0.00440 -0.00608 D33 2.80616 -0.00008 0.00000 -0.01939 -0.01941 2.78676 D34 -0.41783 -0.00007 0.00000 -0.01827 -0.01828 -0.43610 D35 -3.05473 -0.00001 0.00000 0.01999 0.01994 -3.03479 D36 -0.93861 0.00003 0.00000 0.01894 0.01890 -0.91971 D37 1.12211 0.00002 0.00000 0.01783 0.01786 1.13997 D38 0.20309 0.00001 0.00000 0.02144 0.02141 0.22450 D39 2.31921 0.00004 0.00000 0.02039 0.02037 2.33958 D40 -1.90326 0.00004 0.00000 0.01928 0.01933 -1.88393 D41 -0.28267 -0.00007 0.00000 -0.03016 -0.03015 -0.31282 D42 2.89353 -0.00002 0.00000 0.03156 0.03166 2.92519 D43 -0.13857 0.00000 0.00000 0.03304 0.03317 -0.10540 D44 0.00043 -0.00001 0.00000 -0.00106 -0.00106 -0.00064 D45 3.14082 0.00000 0.00000 0.00102 0.00102 -3.14134 D46 -3.13773 -0.00001 0.00000 0.00084 0.00084 -3.13689 D47 0.00267 0.00000 0.00000 0.00293 0.00293 0.00559 D48 1.74209 -0.00002 0.00000 -0.04400 -0.04400 1.69809 D49 -2.40400 0.00002 0.00000 -0.04084 -0.04081 -2.44481 D50 -0.37655 -0.00003 0.00000 -0.03967 -0.03968 -0.41622 D51 0.20287 0.00006 0.00000 -0.05497 -0.05494 0.14793 D52 2.33997 0.00010 0.00000 -0.05181 -0.05175 2.28822 D53 -1.91577 0.00005 0.00000 -0.05064 -0.05062 -1.96638 D54 -2.97189 -0.00003 0.00000 -0.03466 -0.03465 -3.00654 D55 -0.83479 0.00001 0.00000 -0.03150 -0.03146 -0.86625 D56 1.19266 -0.00005 0.00000 -0.03032 -0.03033 1.16234 D57 -1.36612 -0.00003 0.00000 -0.04137 -0.04126 -1.40738 D58 0.77098 0.00001 0.00000 -0.03821 -0.03807 0.73291 D59 2.79843 -0.00004 0.00000 -0.03703 -0.03693 2.76150 D60 -0.35567 0.00000 0.00000 0.01450 0.01462 -0.34106 D61 -2.46771 -0.00004 0.00000 0.01727 0.01733 -2.45038 D62 1.75029 -0.00003 0.00000 0.01548 0.01557 1.76586 D63 1.05064 -0.00004 0.00000 -0.04592 -0.04589 1.00475 D64 -3.13267 -0.00004 0.00000 -0.05178 -0.05175 3.09876 D65 -1.04185 -0.00002 0.00000 -0.04635 -0.04632 -1.08818 D66 -1.07072 -0.00002 0.00000 -0.04945 -0.04939 -1.12010 D67 1.02916 -0.00002 0.00000 -0.05531 -0.05525 0.97392 D68 3.11998 0.00000 0.00000 -0.04988 -0.04982 3.07016 D69 3.14029 -0.00006 0.00000 -0.05661 -0.05670 3.08359 D70 -1.04302 -0.00006 0.00000 -0.06247 -0.06256 -1.10558 D71 1.04780 -0.00004 0.00000 -0.05704 -0.05713 0.99066 D72 -0.63188 -0.00001 0.00000 0.02163 0.02194 -0.60994 D73 1.53362 -0.00001 0.00000 0.02031 0.02056 1.55418 D74 -2.65274 0.00006 0.00000 0.02731 0.02771 -2.62503 D75 0.34885 0.00008 0.00000 0.03501 0.03479 0.38363 D76 -1.80007 0.00010 0.00000 0.04357 0.04347 -1.75660 D77 2.38546 0.00001 0.00000 0.03666 0.03637 2.42183 D78 0.49389 0.00003 0.00000 -0.02077 -0.02083 0.47306 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.180900 0.001800 NO RMS Displacement 0.033798 0.001200 NO Predicted change in Energy=-1.848440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138424 0.053870 0.094745 2 6 0 -0.061775 0.039302 1.626421 3 6 0 1.256889 0.007914 2.261588 4 6 0 2.473050 -0.000942 1.537590 5 6 0 3.695363 -0.028890 2.176099 6 6 0 3.803202 -0.051240 3.607553 7 8 0 4.970701 -0.076057 4.156578 8 6 0 2.563440 -0.045468 4.330196 9 6 0 1.350330 -0.017376 3.672428 10 1 0 0.421140 -0.013177 4.236249 11 1 0 2.588289 -0.068709 5.415912 12 1 0 4.623900 -0.033182 1.610544 13 1 0 2.454704 0.016033 0.449449 14 8 0 -1.117420 0.036664 2.266007 15 1 0 -1.191665 0.065395 -0.195033 16 1 0 0.359588 0.938032 -0.321689 17 1 0 0.346927 -0.827418 -0.342396 18 6 0 5.229098 -0.075938 6.199581 19 6 0 6.724639 0.050348 6.069236 20 6 0 7.207752 1.495035 6.211602 21 1 0 6.885119 1.894682 7.178683 22 1 0 8.301824 1.557485 6.156657 23 1 0 6.790404 2.118897 5.412397 24 1 0 7.198506 -0.584984 6.823067 25 1 0 6.989724 -0.342899 5.081369 26 1 0 4.597512 0.793303 6.238540 27 1 0 4.759385 -1.043354 6.244753 28 35 0 5.067638 -0.025899 8.698477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533662 0.000000 3 C 2.577638 1.464000 0.000000 4 C 2.984059 2.536701 1.415380 0.000000 5 C 4.363118 3.797746 2.440249 1.379319 0.000000 6 C 5.280841 4.344091 2.880769 2.461012 1.435685 7 O 6.528287 5.633899 4.170185 3.619807 2.356059 8 C 5.024836 3.769527 2.447256 2.794423 2.433446 9 C 3.875730 2.486644 1.414157 2.412116 2.781782 10 H 4.179672 2.654649 2.144343 3.390169 3.868463 11 H 5.980368 4.625445 3.424654 3.880625 3.423972 12 H 4.998495 4.686262 3.429623 2.152328 1.087222 13 H 2.617549 2.778214 2.172252 1.088429 2.126634 14 O 2.381828 1.234287 2.374487 3.663807 4.814069 15 H 1.092438 2.143601 3.468963 4.054198 5.432696 16 H 1.096893 2.186412 2.888527 2.967375 4.277999 17 H 1.096963 2.189631 2.882108 2.955979 4.265265 18 C 8.129955 6.994312 5.594038 5.416233 4.306155 19 C 9.099241 8.111359 6.663053 6.214053 4.933489 20 C 9.667430 8.717170 7.295677 6.819218 5.562779 21 H 10.144009 9.084568 7.708092 7.408216 6.237028 22 H 10.499782 9.632118 8.197795 7.598623 6.291337 23 H 8.974989 8.100042 6.708475 6.176357 4.966477 24 H 9.975419 8.950226 7.514082 7.113881 5.845987 25 H 8.708291 7.861703 6.398408 5.751143 4.403636 26 H 7.792436 6.599175 5.252880 5.219491 4.241851 27 H 7.938201 6.763484 5.407240 5.335853 4.326110 28 Br 10.056522 8.736652 7.480407 7.616482 6.665176 6 7 8 9 10 6 C 0.000000 7 O 1.290387 0.000000 8 C 1.435011 2.413708 0.000000 9 C 2.453963 3.653071 1.380247 0.000000 10 H 3.440211 4.550694 2.144602 1.086880 0.000000 11 H 2.178641 2.694784 1.086249 2.138904 2.468040 12 H 2.159148 2.569903 3.412060 3.868834 4.955595 13 H 3.434617 4.481242 3.882757 3.407104 4.298383 14 O 5.100980 6.375907 4.220942 2.840904 2.500301 15 H 6.278691 7.545282 5.881394 4.628806 4.716309 16 H 5.317526 6.507351 5.240636 4.224612 4.656542 17 H 5.305694 6.494968 5.230439 4.216848 4.651074 18 C 2.958445 2.059279 3.255958 4.629770 5.193753 19 C 3.821649 2.598180 4.510989 5.884936 6.564905 20 C 4.556643 3.419920 5.242373 6.560806 7.227367 21 H 5.102724 4.084351 5.527655 6.825223 7.353969 22 H 5.415120 4.214873 6.231731 7.548168 8.261969 23 H 4.109785 3.115481 4.870612 6.097996 6.818841 24 H 4.706644 3.511735 5.290494 6.667073 7.276763 25 H 3.522942 2.236715 4.499413 5.821841 6.630931 26 H 2.875112 2.286837 2.912519 4.217383 4.701241 27 H 2.975466 2.311015 3.079526 4.392168 4.890370 28 Br 5.245659 4.543210 5.035203 6.251369 6.442172 11 12 13 14 15 11 H 0.000000 12 H 4.315762 0.000000 13 H 4.968982 2.460889 0.000000 14 O 4.864698 5.779037 4.007541 0.000000 15 H 6.766737 6.090207 3.703215 2.462327 0.000000 16 H 6.237042 4.781332 2.415419 3.112906 1.784355 17 H 6.225549 4.768363 2.404403 3.113634 1.784964 18 C 2.754644 4.628969 6.385119 7.467528 9.062961 19 C 4.189320 4.929505 7.058012 8.715655 10.095007 20 C 4.941443 5.493767 7.614547 9.327543 10.660161 21 H 5.042322 6.311414 8.272876 9.572212 11.088390 22 H 5.986459 6.060074 8.314873 10.303990 11.519402 23 H 4.737447 4.876400 6.917455 8.761801 9.968629 24 H 4.847755 5.839818 7.967928 9.503046 10.957722 25 H 4.422638 4.211849 6.492297 8.590467 9.743831 26 H 2.335971 4.701289 6.221684 7.000998 8.685348 27 H 2.520033 4.744966 6.326089 7.178698 8.838278 28 Br 4.113908 7.101814 8.653072 8.923874 10.875740 16 17 18 19 20 16 H 0.000000 17 H 1.765617 0.000000 18 C 8.201660 8.197426 0.000000 19 C 9.063431 9.085963 1.506513 0.000000 20 C 9.481112 9.768296 2.526494 1.529963 0.000000 21 H 9.987658 10.330751 2.753977 2.158285 1.095013 22 H 10.267999 10.545418 3.480166 2.183258 1.097230 23 H 8.696527 9.127805 2.806178 2.171326 1.096408 24 H 10.006893 9.916994 2.127541 1.093827 2.168053 25 H 8.648267 8.589455 2.102729 1.095808 2.168632 26 H 7.811373 8.000183 1.075173 2.259495 2.703055 27 H 8.148758 7.931390 1.076367 2.255929 3.526899 28 Br 10.220484 10.230588 2.504606 3.108758 3.616334 21 22 23 24 25 21 H 0.000000 22 H 1.779127 0.000000 23 H 1.782977 1.775808 0.000000 24 H 2.524564 2.500317 3.076932 0.000000 25 H 3.068621 2.547412 2.491936 1.770793 0.000000 26 H 2.707406 3.783200 2.692302 3.001086 2.890100 27 H 3.744733 4.395566 3.849375 2.548306 2.611228 28 Br 3.049860 4.407711 4.285603 2.893154 4.108330 26 27 28 26 H 0.000000 27 H 1.843787 0.000000 28 Br 2.635033 2.674135 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.037361 0.102184 0.087463 2 6 0 -4.795815 -0.795484 0.157286 3 6 0 -3.475891 -0.177626 0.018188 4 6 0 -3.279053 1.211375 -0.169511 5 6 0 -2.016767 1.753210 -0.294295 6 6 0 -0.833989 0.941136 -0.241726 7 8 0 0.324303 1.496847 -0.362737 8 6 0 -1.046729 -0.465620 -0.054546 9 6 0 -2.318262 -0.988325 0.068191 10 1 0 -2.460402 -2.056538 0.209699 11 1 0 -0.185418 -1.126288 -0.014590 12 1 0 -1.876390 2.821988 -0.435928 13 1 0 -4.138324 1.877796 -0.216553 14 8 0 -4.958219 -2.009391 0.310646 15 1 0 -6.922347 -0.528636 0.198306 16 1 0 -6.030300 0.856287 0.883991 17 1 0 -6.094063 0.639653 -0.867125 18 6 0 2.078521 0.422470 -0.267553 19 6 0 2.916034 1.673782 -0.316260 20 6 0 3.361936 2.137744 1.071796 21 1 0 3.922745 1.335488 1.562645 22 1 0 4.005448 3.024226 1.008917 23 1 0 2.491734 2.391592 1.688578 24 1 0 3.785994 1.490422 -0.953446 25 1 0 2.303138 2.445377 -0.795629 26 1 0 1.733033 0.018903 0.667204 27 1 0 1.797918 -0.088668 -1.172299 28 35 0 3.926366 -1.254010 -0.048607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0606500 0.1548038 0.1375724 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3662073034 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000940 0.000606 -0.001225 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80938714 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000755 0.000886471 -0.000018052 2 6 -0.000056527 -0.002537631 -0.000053659 3 6 0.000050664 0.000419887 0.000054017 4 6 -0.000026091 0.000199756 0.000018696 5 6 0.000076617 0.000035394 0.000036982 6 6 -0.000146569 0.000219423 0.000051108 7 8 0.000150520 -0.000113995 0.000187888 8 6 -0.000089828 -0.000269409 0.000037476 9 6 -0.000012302 0.000284136 -0.000003611 10 1 -0.000008432 -0.000039699 -0.000015738 11 1 0.000002720 -0.000001819 -0.000068587 12 1 -0.000001582 -0.000057797 0.000002453 13 1 -0.000003509 0.000055931 0.000009660 14 8 -0.000005579 0.000856685 0.000027590 15 1 -0.000004084 -0.000003989 -0.000001657 16 1 0.000044025 0.000014174 -0.000221758 17 1 -0.000033097 0.000019808 0.000248935 18 6 -0.000325573 0.000172769 -0.000703766 19 6 0.000077283 0.000320401 -0.000242337 20 6 -0.000030380 -0.000282045 0.000304771 21 1 0.000102833 -0.000027832 0.000172571 22 1 -0.000030447 -0.000096948 -0.000303657 23 1 -0.000167973 0.000007706 0.000081611 24 1 -0.000329042 0.000005103 -0.000007741 25 1 0.000684677 -0.000177229 0.000069410 26 1 -0.000129668 -0.000055735 -0.000023626 27 1 0.000117994 0.000028673 0.000119273 28 35 0.000094105 0.000137811 0.000241748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537631 RMS 0.000354082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414667 RMS 0.000129414 Search for a saddle point. Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00677 0.00083 0.00189 0.00446 0.01236 Eigenvalues --- 0.01642 0.01747 0.01929 0.01950 0.02036 Eigenvalues --- 0.02067 0.02085 0.02147 0.02170 0.02836 Eigenvalues --- 0.02956 0.03198 0.03569 0.04017 0.04589 Eigenvalues --- 0.05344 0.05449 0.05725 0.05729 0.06342 Eigenvalues --- 0.06954 0.07237 0.07345 0.08071 0.08400 Eigenvalues --- 0.09397 0.10121 0.12385 0.14375 0.15990 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16104 0.16141 0.20161 Eigenvalues --- 0.22000 0.22917 0.23991 0.24879 0.24996 Eigenvalues --- 0.25000 0.25018 0.25099 0.28577 0.29096 Eigenvalues --- 0.32411 0.34020 0.34025 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36667 0.36669 0.38212 Eigenvalues --- 0.39029 0.42201 0.42452 0.46698 0.49172 Eigenvalues --- 0.69976 0.77027 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D56 D54 D34 1 -0.41318 0.34275 0.22118 0.21707 0.20473 D55 D33 D64 D70 D65 1 0.20336 0.20276 -0.15923 -0.15807 -0.14917 RFO step: Lambda0=4.069542189D-07 Lambda=-1.21026713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02793397 RMS(Int)= 0.00037781 Iteration 2 RMS(Cart)= 0.00050916 RMS(Int)= 0.00005740 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89820 0.00001 0.00000 0.00010 0.00010 2.89830 R2 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R3 2.07283 0.00012 0.00000 0.00018 0.00018 2.07301 R4 2.07296 -0.00013 0.00000 -0.00019 -0.00019 2.07277 R5 2.76656 0.00004 0.00000 -0.00015 -0.00015 2.76640 R6 2.33246 0.00002 0.00000 0.00013 0.00013 2.33259 R7 2.67468 -0.00001 0.00000 0.00010 0.00009 2.67478 R8 2.67237 -0.00004 0.00000 0.00001 0.00001 2.67238 R9 2.60654 0.00002 0.00000 -0.00007 -0.00007 2.60647 R10 2.05683 -0.00001 0.00000 0.00001 0.00001 2.05684 R11 2.71305 -0.00006 0.00000 0.00026 0.00026 2.71331 R12 2.05455 0.00000 0.00000 0.00002 0.00002 2.05457 R13 2.43848 0.00015 0.00000 -0.00044 -0.00044 2.43804 R14 2.71178 0.00008 0.00000 0.00064 0.00064 2.71242 R15 3.89147 -0.00030 0.00000 0.00647 0.00647 3.89794 R16 4.22678 0.00018 0.00000 0.00522 0.00530 4.23208 R17 2.60829 0.00001 0.00000 -0.00006 -0.00006 2.60823 R18 2.05271 -0.00007 0.00000 -0.00013 -0.00013 2.05259 R19 2.05390 0.00000 0.00000 0.00002 0.00002 2.05392 R20 2.84690 0.00017 0.00000 0.00053 0.00034 2.84724 R21 2.03178 0.00003 0.00000 0.00026 0.00026 2.03204 R22 2.03404 -0.00007 0.00000 -0.00044 -0.00044 2.03360 R23 4.73302 0.00022 0.00000 -0.00580 -0.00578 4.72724 R24 2.89121 -0.00039 0.00000 -0.00121 -0.00121 2.89000 R25 2.06703 -0.00016 0.00000 0.00029 0.00030 2.06734 R26 2.07078 0.00011 0.00000 0.00062 0.00059 2.07136 R27 2.06928 0.00011 0.00000 -0.00023 -0.00023 2.06905 R28 2.07346 -0.00002 0.00000 0.00003 0.00003 2.07349 R29 2.07191 0.00001 0.00000 0.00045 0.00045 2.07236 R30 5.46727 -0.00002 0.00000 0.01976 0.01978 5.48705 A1 1.88936 0.00001 0.00000 0.00010 0.00010 1.88946 A2 1.94349 0.00037 0.00000 0.00096 0.00096 1.94445 A3 1.94791 -0.00040 0.00000 -0.00119 -0.00119 1.94673 A4 1.90553 -0.00007 0.00000 0.00018 0.00018 1.90572 A5 1.90641 0.00009 0.00000 0.00000 0.00000 1.90641 A6 1.87068 0.00001 0.00000 -0.00005 -0.00005 1.87063 A7 2.06976 -0.00002 0.00000 -0.00005 -0.00011 2.06965 A8 2.06552 0.00002 0.00000 0.00008 0.00002 2.06554 A9 2.14778 0.00001 0.00000 0.00026 0.00021 2.14799 A10 2.15574 -0.00002 0.00000 -0.00002 -0.00002 2.15572 A11 2.08603 0.00001 0.00000 0.00011 0.00011 2.08614 A12 2.04141 0.00001 0.00000 -0.00009 -0.00009 2.04132 A13 2.12325 0.00003 0.00000 0.00016 0.00016 2.12340 A14 2.09071 -0.00002 0.00000 -0.00014 -0.00014 2.09057 A15 2.06923 -0.00001 0.00000 -0.00002 -0.00002 2.06921 A16 2.12755 -0.00002 0.00000 0.00011 0.00011 2.12766 A17 2.11310 0.00001 0.00000 0.00003 0.00003 2.11312 A18 2.04254 0.00000 0.00000 -0.00014 -0.00014 2.04240 A19 2.08573 -0.00010 0.00000 0.00013 0.00013 2.08586 A20 2.02321 -0.00001 0.00000 -0.00037 -0.00037 2.02284 A21 2.17424 0.00011 0.00000 0.00024 0.00024 2.17448 A22 2.13606 -0.00016 0.00000 -0.00296 -0.00291 2.13315 A23 1.01990 0.00011 0.00000 0.00061 0.00051 1.02041 A24 2.11697 0.00001 0.00000 0.00016 0.00016 2.11713 A25 2.07543 -0.00001 0.00000 -0.00007 -0.00007 2.07535 A26 2.09078 0.00000 0.00000 -0.00008 -0.00008 2.09070 A27 2.13398 -0.00002 0.00000 0.00004 0.00004 2.13402 A28 2.04989 -0.00001 0.00000 -0.00015 -0.00015 2.04974 A29 2.09932 0.00003 0.00000 0.00011 0.00011 2.09943 A30 1.60954 0.00001 0.00000 0.00459 0.00443 1.61397 A31 1.53307 0.00000 0.00000 -0.00604 -0.00596 1.52711 A32 1.55762 0.00004 0.00000 -0.00269 -0.00259 1.55503 A33 2.11591 0.00010 0.00000 0.00194 0.00198 2.11788 A34 2.10852 -0.00008 0.00000 -0.00195 -0.00199 2.10653 A35 1.71999 -0.00011 0.00000 -0.00172 -0.00185 1.71814 A36 2.05869 -0.00002 0.00000 -0.00004 -0.00005 2.05864 A37 1.48050 0.00000 0.00000 0.00530 0.00532 1.48582 A38 1.51873 0.00006 0.00000 0.00050 0.00061 1.51933 A39 1.96554 -0.00001 0.00000 0.00335 0.00333 1.96887 A40 1.89837 -0.00001 0.00000 -0.00332 -0.00337 1.89500 A41 1.86300 0.00010 0.00000 0.00481 0.00475 1.86775 A42 1.92574 -0.00006 0.00000 -0.00174 -0.00169 1.92405 A43 1.92449 0.00000 0.00000 -0.00120 -0.00118 1.92331 A44 1.88393 -0.00003 0.00000 -0.00196 -0.00192 1.88201 A45 1.91110 0.00004 0.00000 0.00147 0.00147 1.91257 A46 1.94329 -0.00018 0.00000 -0.00252 -0.00252 1.94078 A47 1.92758 -0.00004 0.00000 -0.00004 -0.00004 1.92754 A48 1.89362 0.00011 0.00000 0.00345 0.00345 1.89707 A49 1.90069 0.00002 0.00000 -0.00074 -0.00074 1.89995 A50 1.88669 0.00006 0.00000 -0.00158 -0.00158 1.88511 A51 1.58621 0.00007 0.00000 -0.01418 -0.01436 1.57186 A52 1.68258 -0.00019 0.00000 0.00615 0.00585 1.68843 A53 0.79808 -0.00001 0.00000 -0.00287 -0.00294 0.79514 A54 3.15596 -0.00005 0.00000 -0.00235 -0.00240 3.15356 A55 3.32953 -0.00010 0.00000 0.00287 0.00258 3.33211 A56 3.02389 -0.00006 0.00000 -0.00300 -0.00301 3.02088 A57 3.10546 -0.00004 0.00000 0.00125 0.00120 3.10666 D1 3.13033 0.00027 0.00000 0.00067 0.00067 3.13099 D2 0.00528 -0.00041 0.00000 -0.01838 -0.01838 -0.01310 D3 -1.05805 0.00041 0.00000 0.00154 0.00154 -1.05651 D4 2.10009 -0.00027 0.00000 -0.01751 -0.01751 2.08258 D5 1.03174 0.00040 0.00000 0.00132 0.00132 1.03306 D6 -2.09331 -0.00028 0.00000 -0.01773 -0.01773 -2.11103 D7 0.00756 -0.00031 0.00000 -0.00936 -0.00936 -0.00180 D8 -3.13231 -0.00036 0.00000 -0.01138 -0.01138 3.13949 D9 3.13178 0.00040 0.00000 0.01065 0.01065 -3.14076 D10 -0.00810 0.00036 0.00000 0.00862 0.00862 0.00053 D11 3.13997 0.00005 0.00000 0.00100 0.00100 3.14096 D12 -0.00002 0.00001 0.00000 0.00040 0.00040 0.00038 D13 -0.00330 0.00010 0.00000 0.00297 0.00297 -0.00033 D14 3.13990 0.00005 0.00000 0.00238 0.00237 -3.14091 D15 -3.13986 -0.00005 0.00000 -0.00156 -0.00156 -3.14142 D16 0.00087 0.00003 0.00000 0.00084 0.00084 0.00171 D17 0.00334 -0.00010 0.00000 -0.00345 -0.00345 -0.00011 D18 -3.13912 -0.00002 0.00000 -0.00106 -0.00106 -3.14017 D19 0.00058 -0.00006 0.00000 -0.00059 -0.00059 -0.00001 D20 -3.13913 -0.00008 0.00000 -0.00201 -0.00201 -3.14114 D21 3.14059 -0.00001 0.00000 0.00000 0.00000 3.14059 D22 0.00087 -0.00003 0.00000 -0.00142 -0.00142 -0.00055 D23 -3.14070 -0.00004 0.00000 -0.00335 -0.00336 3.13913 D24 0.00214 0.00000 0.00000 -0.00140 -0.00140 0.00074 D25 -0.00092 -0.00002 0.00000 -0.00199 -0.00199 -0.00291 D26 -3.14126 0.00002 0.00000 -0.00004 -0.00003 -3.14129 D27 3.12232 -0.00012 0.00000 -0.01571 -0.01572 3.10660 D28 -0.02064 -0.00017 0.00000 -0.01785 -0.01786 -0.03850 D29 -0.00211 0.00000 0.00000 0.00094 0.00094 -0.00117 D30 3.13419 -0.00001 0.00000 0.00254 0.00253 3.13672 D31 3.14081 0.00005 0.00000 0.00300 0.00301 -3.13937 D32 -0.00608 0.00004 0.00000 0.00460 0.00460 -0.00148 D33 2.78676 -0.00008 0.00000 0.00752 0.00751 2.79427 D34 -0.43610 -0.00018 0.00000 0.00322 0.00324 -0.43287 D35 -3.03479 -0.00009 0.00000 -0.01944 -0.01947 -3.05426 D36 -0.91971 0.00000 0.00000 -0.01772 -0.01773 -0.93744 D37 1.13997 -0.00002 0.00000 -0.01742 -0.01742 1.12255 D38 0.22450 -0.00003 0.00000 -0.01644 -0.01646 0.20804 D39 2.33958 0.00007 0.00000 -0.01473 -0.01472 2.32486 D40 -1.88393 0.00005 0.00000 -0.01442 -0.01441 -1.89833 D41 -0.31282 0.00004 0.00000 0.02316 0.02318 -0.28965 D42 2.92519 -0.00009 0.00000 -0.02950 -0.02946 2.89573 D43 -0.10540 -0.00003 0.00000 -0.02673 -0.02666 -0.13206 D44 -0.00064 0.00005 0.00000 0.00153 0.00153 0.00089 D45 -3.14134 -0.00004 0.00000 -0.00093 -0.00093 3.14091 D46 -3.13689 0.00006 0.00000 -0.00008 -0.00008 -3.13697 D47 0.00559 -0.00002 0.00000 -0.00254 -0.00254 0.00305 D48 1.69809 0.00008 0.00000 0.03436 0.03437 1.73246 D49 -2.44481 0.00000 0.00000 0.03203 0.03205 -2.41276 D50 -0.41622 0.00002 0.00000 0.03061 0.03060 -0.38562 D51 0.14793 0.00007 0.00000 0.03859 0.03860 0.18653 D52 2.28822 -0.00001 0.00000 0.03626 0.03628 2.32450 D53 -1.96638 0.00000 0.00000 0.03484 0.03484 -1.93154 D54 -3.00654 0.00013 0.00000 0.03389 0.03390 -2.97264 D55 -0.86625 0.00004 0.00000 0.03156 0.03157 -0.83467 D56 1.16234 0.00006 0.00000 0.03013 0.03013 1.19247 D57 -1.40738 0.00012 0.00000 0.03312 0.03317 -1.37420 D58 0.73291 0.00004 0.00000 0.03078 0.03085 0.76376 D59 2.76150 0.00005 0.00000 0.02936 0.02941 2.79090 D60 -0.34106 0.00001 0.00000 -0.01230 -0.01222 -0.35328 D61 -2.45038 -0.00009 0.00000 -0.01493 -0.01489 -2.46527 D62 1.76586 -0.00006 0.00000 -0.01425 -0.01419 1.75166 D63 1.00475 0.00007 0.00000 0.02542 0.02543 1.03017 D64 3.09876 0.00012 0.00000 0.02909 0.02910 3.12786 D65 -1.08818 0.00005 0.00000 0.02543 0.02543 -1.06274 D66 -1.12010 0.00013 0.00000 0.02862 0.02867 -1.09143 D67 0.97392 0.00017 0.00000 0.03229 0.03234 1.00625 D68 3.07016 0.00010 0.00000 0.02862 0.02867 3.09883 D69 3.08359 0.00020 0.00000 0.03289 0.03283 3.11642 D70 -1.10558 0.00024 0.00000 0.03656 0.03650 -1.06907 D71 0.99066 0.00017 0.00000 0.03290 0.03284 1.02350 D72 -0.60994 -0.00008 0.00000 -0.02054 -0.02039 -0.63033 D73 1.55418 -0.00013 0.00000 -0.01973 -0.01959 1.53458 D74 -2.62503 -0.00018 0.00000 -0.02344 -0.02321 -2.64825 D75 0.38363 -0.00007 0.00000 -0.02757 -0.02764 0.35599 D76 -1.75660 -0.00013 0.00000 -0.03399 -0.03402 -1.79062 D77 2.42183 -0.00004 0.00000 -0.02993 -0.03008 2.39174 D78 0.47306 0.00006 0.00000 0.01778 0.01773 0.49080 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.122718 0.001800 NO RMS Displacement 0.027866 0.001200 NO Predicted change in Energy=-6.232551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147780 0.048032 0.091809 2 6 0 -0.069301 0.014954 1.623159 3 6 0 1.250346 -0.005412 2.256541 4 6 0 2.465649 0.001637 1.530985 5 6 0 3.689064 -0.017480 2.167624 6 6 0 3.799360 -0.045539 3.598928 7 8 0 4.967592 -0.065399 4.146044 8 6 0 2.560174 -0.053376 4.323213 9 6 0 1.345998 -0.033418 3.667188 10 1 0 0.417501 -0.040380 4.232143 11 1 0 2.586624 -0.079006 5.408771 12 1 0 4.616798 -0.011432 1.600747 13 1 0 2.445585 0.023567 0.442959 14 8 0 -1.124201 0.009478 2.264089 15 1 0 -1.201365 0.048665 -0.196971 16 1 0 0.338075 0.943582 -0.314784 17 1 0 0.348942 -0.821485 -0.355752 18 6 0 5.224024 -0.045256 6.192645 19 6 0 6.722642 0.050106 6.069476 20 6 0 7.242221 1.477762 6.244594 21 1 0 6.950058 1.856376 7.229522 22 1 0 8.335869 1.514657 6.163876 23 1 0 6.822971 2.135186 5.473451 24 1 0 7.176253 -0.611626 6.813220 25 1 0 6.987633 -0.329874 5.076061 26 1 0 4.607342 0.835393 6.213916 27 1 0 4.737080 -1.003433 6.245986 28 35 0 5.054685 0.035149 8.687161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533717 0.000000 3 C 2.577533 1.463918 0.000000 4 C 2.983855 2.536660 1.415430 0.000000 5 C 4.362874 3.797737 2.440368 1.379282 0.000000 6 C 5.280961 4.344406 2.881160 2.461179 1.435822 7 O 6.528147 5.633977 4.170339 3.619771 2.356071 8 C 5.024746 3.769496 2.447260 2.794369 2.433566 9 C 3.875737 2.486657 1.414163 2.412097 2.781889 10 H 4.179680 2.654587 2.144261 3.390123 3.868577 11 H 5.980233 4.625324 3.424559 3.880511 3.424061 12 H 4.998162 4.686227 3.429737 2.152319 1.087233 13 H 2.617144 2.778057 2.172215 1.088432 2.126593 14 O 2.381949 1.234356 2.374606 3.663950 4.814308 15 H 1.092445 2.143730 3.468939 4.054015 5.432493 16 H 1.096988 2.187219 2.888692 2.969965 4.279616 17 H 1.096861 2.188755 2.881420 2.952584 4.262660 18 C 8.129279 6.993076 5.593265 5.416817 4.307861 19 C 9.106877 8.117971 6.669901 6.222720 4.942834 20 C 9.721779 8.772446 7.348940 6.871149 5.610914 21 H 10.227236 9.170253 7.789962 7.484872 6.306206 22 H 10.535335 9.670270 8.233014 7.629705 6.317458 23 H 9.050395 8.174567 6.781211 6.251506 5.038238 24 H 9.962629 8.934618 7.499813 7.104076 5.839098 25 H 8.712044 7.863953 6.400893 5.755503 4.408759 26 H 7.791747 6.604480 5.257108 5.216497 4.235930 27 H 7.927252 6.746031 5.391570 5.329240 4.324751 28 Br 10.047182 8.726726 7.471780 7.610196 6.661235 6 7 8 9 10 6 C 0.000000 7 O 1.290153 0.000000 8 C 1.435350 2.413958 0.000000 9 C 2.454341 3.653254 1.380214 0.000000 10 H 3.440633 4.550974 2.144647 1.086890 0.000000 11 H 2.178847 2.695120 1.086183 2.138771 2.468004 12 H 2.159189 2.569923 3.412225 3.868953 4.955722 13 H 3.434767 4.481213 3.882708 3.407051 4.298271 14 O 5.101595 6.376308 4.221204 2.841199 2.500514 15 H 6.278931 7.545251 5.881467 4.628987 4.716535 16 H 5.317517 6.507645 5.238574 4.222148 4.652852 17 H 5.305372 6.493824 5.231849 4.218912 4.654418 18 C 2.959229 2.062702 3.254372 4.627868 5.190978 19 C 3.828620 2.606364 4.515117 5.889505 6.568013 20 C 4.601444 3.458207 5.287499 6.610002 7.275405 21 H 5.169661 4.138990 5.600435 6.904132 7.433456 22 H 5.439953 4.232437 6.261424 7.582104 8.297608 23 H 4.172724 3.169703 4.927909 6.161385 6.877789 24 H 4.696333 3.505764 5.274464 6.650092 7.257343 25 H 3.525317 2.239520 4.499514 5.822445 6.630434 26 H 2.875245 2.284141 2.924990 4.228123 4.716903 27 H 2.967119 2.311450 3.055910 4.369275 4.862284 28 Br 5.241418 4.543065 5.027371 6.241729 6.430891 11 12 13 14 15 11 H 0.000000 12 H 4.315926 0.000000 13 H 4.968873 2.460867 0.000000 14 O 4.864882 5.779232 4.007504 0.000000 15 H 6.766794 6.089862 3.702753 2.462581 0.000000 16 H 6.233838 4.784221 2.421197 3.108277 1.784554 17 H 6.228019 4.764312 2.397491 3.118367 1.784888 18 C 2.751631 4.631997 6.386185 7.465689 9.062099 19 C 4.190447 4.940436 7.067646 8.720985 10.102388 20 C 4.979629 5.538579 7.666901 9.380687 10.715886 21 H 5.108855 6.373063 8.349067 9.657134 11.174360 22 H 6.013632 6.081331 8.345520 10.342478 11.557177 23 H 4.780530 4.947020 6.994734 8.830413 10.044761 24 H 4.829168 5.837887 7.960084 9.485669 10.943640 25 H 4.420691 4.219014 6.497751 8.592102 9.747197 26 H 2.359594 4.690259 6.215803 7.009555 8.686742 27 H 2.485952 4.751503 6.323038 7.157941 8.825176 28 Br 4.105142 7.100083 8.647220 8.912640 10.865824 16 17 18 19 20 16 H 0.000000 17 H 1.765576 0.000000 18 C 8.197373 8.200638 0.000000 19 C 9.073024 9.092154 1.506692 0.000000 20 C 9.538239 9.816740 2.528913 1.529324 0.000000 21 H 10.073136 10.405867 2.769569 2.158713 1.094894 22 H 10.308437 10.571382 3.481054 2.180900 1.097244 23 H 8.773680 9.199705 2.797892 2.170915 1.096648 24 H 9.999390 9.902039 2.125345 1.093987 2.166387 25 H 8.654451 8.591769 2.106676 1.096119 2.167448 26 H 7.801427 8.002484 1.075309 2.260980 2.712225 27 H 8.135466 7.929174 1.076134 2.254674 3.525913 28 Br 10.203267 10.229961 2.501549 3.103962 3.582259 21 22 23 24 25 21 H 0.000000 22 H 1.781249 0.000000 23 H 1.782603 1.774994 0.000000 24 H 2.513068 2.507477 3.076487 0.000000 25 H 3.068957 2.530490 2.502310 1.769939 0.000000 26 H 2.749942 3.790227 2.673343 3.008710 2.884154 27 H 3.747416 4.393041 3.846905 2.534725 2.624384 28 Br 3.005665 4.395689 4.226692 2.903623 4.112125 26 27 28 26 H 0.000000 27 H 1.843676 0.000000 28 Br 2.637697 2.671865 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.038744 0.107522 0.110733 2 6 0 -4.798378 -0.793901 0.145559 3 6 0 -3.478525 -0.174501 0.013691 4 6 0 -3.281202 1.217838 -0.147242 5 6 0 -2.019111 1.761105 -0.267269 6 6 0 -0.836533 0.947404 -0.235888 7 8 0 0.321245 1.504028 -0.355120 8 6 0 -1.049843 -0.462654 -0.073210 9 6 0 -2.321208 -0.986568 0.045685 10 1 0 -2.463738 -2.057152 0.167602 11 1 0 -0.188921 -1.124429 -0.047522 12 1 0 -1.878584 2.832197 -0.390105 13 1 0 -4.140151 1.885655 -0.177419 14 8 0 -4.960969 -2.009364 0.286443 15 1 0 -6.924099 -0.524515 0.211290 16 1 0 -6.024242 0.840300 0.926950 17 1 0 -6.101386 0.670202 -0.828719 18 6 0 2.075869 0.423658 -0.261125 19 6 0 2.922378 1.667871 -0.335144 20 6 0 3.426574 2.124231 1.034656 21 1 0 4.021322 1.326369 1.491256 22 1 0 4.050504 3.022705 0.948633 23 1 0 2.582785 2.359314 1.694500 24 1 0 3.766254 1.475941 -1.004355 25 1 0 2.303948 2.449923 -0.790574 26 1 0 1.731767 0.036445 0.681186 27 1 0 1.783835 -0.096177 -1.156977 28 35 0 3.914024 -1.258461 -0.038829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0629948 0.1548302 0.1374983 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.5293550222 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000761 -0.000490 0.000993 Ang= -0.15 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80945010 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008859 -0.000081407 0.000001215 2 6 -0.000039692 0.000179471 -0.000004017 3 6 0.000035252 0.000027580 0.000016225 4 6 -0.000018889 -0.000032076 -0.000006260 5 6 0.000028270 0.000058552 0.000030612 6 6 -0.000127181 -0.000033717 -0.000034670 7 8 0.000145783 0.000043106 0.000155459 8 6 0.000015120 -0.000027684 -0.000011404 9 6 -0.000004779 -0.000035163 -0.000002797 10 1 0.000000065 -0.000001375 -0.000003085 11 1 0.000005836 0.000013914 -0.000007988 12 1 -0.000003911 0.000007864 0.000000603 13 1 -0.000002666 0.000000106 0.000009757 14 8 0.000025551 -0.000091710 -0.000007250 15 1 -0.000000473 0.000024897 0.000000399 16 1 0.000020114 -0.000002177 0.000020627 17 1 -0.000023223 -0.000001327 -0.000017442 18 6 -0.000118200 0.000048802 -0.000491583 19 6 0.000113112 0.000107095 -0.000039584 20 6 0.000048743 0.000014658 0.000030134 21 1 0.000042255 -0.000038954 -0.000002406 22 1 -0.000005920 0.000028841 -0.000078118 23 1 -0.000038420 0.000028290 0.000030156 24 1 -0.000098627 -0.000021396 -0.000021361 25 1 0.000039455 -0.000134397 0.000092578 26 1 -0.000053421 -0.000043359 0.000044662 27 1 0.000031169 -0.000040228 0.000109078 28 35 -0.000006464 0.000001792 0.000186460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491583 RMS 0.000079065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157562 RMS 0.000029437 Search for a saddle point. Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00589 0.00171 0.00187 0.00442 0.01235 Eigenvalues --- 0.01642 0.01746 0.01929 0.01951 0.02018 Eigenvalues --- 0.02059 0.02083 0.02143 0.02170 0.02839 Eigenvalues --- 0.02956 0.03227 0.03565 0.04011 0.04590 Eigenvalues --- 0.05327 0.05443 0.05725 0.05728 0.06335 Eigenvalues --- 0.06954 0.07236 0.07342 0.08069 0.08395 Eigenvalues --- 0.09403 0.10141 0.12388 0.14382 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16107 0.16143 0.20159 Eigenvalues --- 0.22000 0.22916 0.23990 0.24880 0.24999 Eigenvalues --- 0.25000 0.25020 0.25102 0.28586 0.29096 Eigenvalues --- 0.32377 0.34020 0.34026 0.34530 0.34812 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36506 0.36667 0.36669 0.38212 Eigenvalues --- 0.39029 0.42201 0.42452 0.46698 0.49172 Eigenvalues --- 0.69980 0.77228 0.89213 Eigenvectors required to have negative eigenvalues: R15 R23 D56 D54 D55 1 -0.41536 0.34664 0.21811 0.21591 0.19857 D33 D34 D64 D70 D65 1 0.18358 0.17714 -0.16940 -0.16886 -0.16024 RFO step: Lambda0=6.988292223D-07 Lambda=-3.30676611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279617 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89830 0.00000 0.00000 0.00003 0.00003 2.89834 R2 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R3 2.07301 0.00000 0.00000 -0.00007 -0.00007 2.07294 R4 2.07277 0.00000 0.00000 0.00006 0.00006 2.07283 R5 2.76640 0.00002 0.00000 -0.00003 -0.00003 2.76638 R6 2.33259 -0.00003 0.00000 0.00001 0.00001 2.33261 R7 2.67478 -0.00002 0.00000 0.00001 0.00001 2.67478 R8 2.67238 -0.00001 0.00000 0.00004 0.00004 2.67242 R9 2.60647 0.00001 0.00000 -0.00001 -0.00001 2.60646 R10 2.05684 -0.00001 0.00000 -0.00002 -0.00002 2.05682 R11 2.71331 -0.00003 0.00000 0.00007 0.00007 2.71338 R12 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R13 2.43804 0.00009 0.00000 -0.00012 -0.00012 2.43792 R14 2.71242 -0.00003 0.00000 0.00009 0.00009 2.71251 R15 3.89794 -0.00011 0.00000 0.00271 0.00271 3.90065 R16 4.23208 -0.00002 0.00000 0.00037 0.00037 4.23245 R17 2.60823 0.00000 0.00000 -0.00005 -0.00005 2.60818 R18 2.05259 -0.00001 0.00000 -0.00001 -0.00001 2.05258 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.84724 0.00009 0.00000 0.00011 0.00011 2.84734 R21 2.03204 0.00000 0.00000 -0.00002 -0.00002 2.03202 R22 2.03360 0.00003 0.00000 0.00005 0.00005 2.03365 R23 4.72724 0.00016 0.00000 -0.00193 -0.00193 4.72532 R24 2.89000 0.00004 0.00000 0.00023 0.00023 2.89023 R25 2.06734 -0.00004 0.00000 0.00007 0.00007 2.06741 R26 2.07136 -0.00006 0.00000 0.00016 0.00016 2.07152 R27 2.06905 -0.00003 0.00000 -0.00012 -0.00012 2.06893 R28 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 R29 2.07236 0.00001 0.00000 0.00006 0.00006 2.07243 R30 5.48705 0.00003 0.00000 0.00051 0.00051 5.48756 A1 1.88946 0.00000 0.00000 0.00002 0.00002 1.88947 A2 1.94445 -0.00004 0.00000 0.00021 0.00021 1.94466 A3 1.94673 0.00004 0.00000 -0.00020 -0.00020 1.94653 A4 1.90572 0.00001 0.00000 0.00018 0.00018 1.90589 A5 1.90641 -0.00001 0.00000 -0.00020 -0.00020 1.90621 A6 1.87063 0.00000 0.00000 -0.00001 -0.00001 1.87062 A7 2.06965 0.00001 0.00000 0.00006 0.00006 2.06971 A8 2.06554 0.00000 0.00000 -0.00004 -0.00004 2.06550 A9 2.14799 -0.00001 0.00000 -0.00002 -0.00002 2.14797 A10 2.15572 0.00000 0.00000 0.00005 0.00005 2.15577 A11 2.08614 0.00000 0.00000 -0.00002 -0.00002 2.08612 A12 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 A13 2.12340 0.00000 0.00000 0.00002 0.00002 2.12342 A14 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09055 A15 2.06921 0.00000 0.00000 0.00001 0.00001 2.06922 A16 2.12766 0.00000 0.00000 0.00005 0.00005 2.12771 A17 2.11312 0.00000 0.00000 -0.00001 -0.00001 2.11312 A18 2.04240 0.00000 0.00000 -0.00004 -0.00004 2.04236 A19 2.08586 -0.00003 0.00000 0.00010 0.00010 2.08596 A20 2.02284 0.00001 0.00000 -0.00011 -0.00011 2.02273 A21 2.17448 0.00002 0.00000 0.00001 0.00001 2.17448 A22 2.13315 0.00000 0.00000 0.00045 0.00045 2.13360 A23 1.02041 0.00003 0.00000 -0.00022 -0.00022 1.02019 A24 2.11713 0.00000 0.00000 0.00007 0.00007 2.11720 A25 2.07535 0.00000 0.00000 -0.00014 -0.00014 2.07522 A26 2.09070 0.00001 0.00000 0.00007 0.00007 2.09077 A27 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A28 2.04974 0.00000 0.00000 -0.00006 -0.00006 2.04969 A29 2.09943 0.00001 0.00000 0.00006 0.00006 2.09948 A30 1.61397 -0.00002 0.00000 -0.00017 -0.00017 1.61380 A31 1.52711 0.00001 0.00000 -0.00110 -0.00110 1.52601 A32 1.55503 0.00006 0.00000 -0.00045 -0.00045 1.55457 A33 2.11788 0.00003 0.00000 0.00042 0.00042 2.11831 A34 2.10653 -0.00002 0.00000 -0.00034 -0.00034 2.10619 A35 1.71814 -0.00003 0.00000 0.00006 0.00006 1.71821 A36 2.05864 -0.00001 0.00000 -0.00011 -0.00011 2.05853 A37 1.48582 0.00000 0.00000 0.00108 0.00108 1.48690 A38 1.51933 -0.00003 0.00000 0.00057 0.00057 1.51991 A39 1.96887 0.00003 0.00000 0.00064 0.00064 1.96952 A40 1.89500 -0.00003 0.00000 -0.00063 -0.00063 1.89438 A41 1.86775 0.00000 0.00000 0.00026 0.00026 1.86801 A42 1.92405 0.00001 0.00000 0.00029 0.00029 1.92434 A43 1.92331 -0.00001 0.00000 -0.00019 -0.00019 1.92312 A44 1.88201 -0.00001 0.00000 -0.00043 -0.00043 1.88158 A45 1.91257 -0.00002 0.00000 0.00012 0.00012 1.91269 A46 1.94078 0.00003 0.00000 0.00009 0.00009 1.94086 A47 1.92754 0.00002 0.00000 -0.00002 -0.00002 1.92753 A48 1.89707 0.00001 0.00000 0.00041 0.00041 1.89748 A49 1.89995 0.00000 0.00000 -0.00026 -0.00026 1.89969 A50 1.88511 -0.00002 0.00000 -0.00035 -0.00035 1.88476 A51 1.57186 0.00006 0.00000 -0.00103 -0.00103 1.57083 A52 1.68843 -0.00002 0.00000 0.00084 0.00084 1.68927 A53 0.79514 -0.00001 0.00000 -0.00013 -0.00013 0.79501 A54 3.15356 0.00003 0.00000 0.00023 0.00023 3.15379 A55 3.33211 -0.00005 0.00000 -0.00010 -0.00011 3.33201 A56 3.02088 -0.00002 0.00000 -0.00010 -0.00010 3.02079 A57 3.10666 -0.00001 0.00000 -0.00001 -0.00001 3.10665 D1 3.13099 0.00001 0.00000 0.00529 0.00529 3.13629 D2 -0.01310 0.00005 0.00000 0.00733 0.00733 -0.00577 D3 -1.05651 -0.00001 0.00000 0.00565 0.00565 -1.05086 D4 2.08258 0.00004 0.00000 0.00769 0.00769 2.09027 D5 1.03306 -0.00001 0.00000 0.00565 0.00565 1.03872 D6 -2.11103 0.00004 0.00000 0.00769 0.00769 -2.10334 D7 -0.00180 0.00002 0.00000 0.00000 0.00000 -0.00180 D8 3.13949 0.00002 0.00000 0.00063 0.00063 3.14012 D9 -3.14076 -0.00003 0.00000 -0.00214 -0.00214 3.14029 D10 0.00053 -0.00002 0.00000 -0.00151 -0.00151 -0.00099 D11 3.14096 -0.00001 0.00000 -0.00001 -0.00001 3.14095 D12 0.00038 0.00000 0.00000 0.00022 0.00022 0.00060 D13 -0.00033 -0.00001 0.00000 -0.00062 -0.00062 -0.00095 D14 -3.14091 0.00000 0.00000 -0.00039 -0.00039 -3.14131 D15 -3.14142 0.00001 0.00000 0.00014 0.00014 -3.14128 D16 0.00171 0.00000 0.00000 -0.00041 -0.00041 0.00129 D17 -0.00011 0.00001 0.00000 0.00072 0.00072 0.00061 D18 -3.14017 0.00000 0.00000 0.00017 0.00017 -3.14000 D19 -0.00001 0.00001 0.00000 0.00033 0.00033 0.00032 D20 -3.14114 0.00001 0.00000 0.00036 0.00036 -3.14079 D21 3.14059 0.00000 0.00000 0.00010 0.00010 3.14069 D22 -0.00055 0.00000 0.00000 0.00013 0.00013 -0.00042 D23 3.13913 0.00001 0.00000 0.00013 0.00013 3.13926 D24 0.00074 -0.00001 0.00000 -0.00009 -0.00009 0.00065 D25 -0.00291 0.00001 0.00000 0.00011 0.00011 -0.00280 D26 -3.14129 -0.00001 0.00000 -0.00012 -0.00012 -3.14141 D27 3.10660 -0.00003 0.00000 -0.00218 -0.00218 3.10442 D28 -0.03850 -0.00001 0.00000 -0.00193 -0.00193 -0.04043 D29 -0.00117 0.00001 0.00000 0.00019 0.00019 -0.00099 D30 3.13672 0.00001 0.00000 0.00055 0.00055 3.13728 D31 -3.13937 -0.00001 0.00000 -0.00005 -0.00005 -3.13942 D32 -0.00148 0.00000 0.00000 0.00031 0.00031 -0.00116 D33 2.79427 -0.00006 0.00000 -0.00106 -0.00106 2.79321 D34 -0.43287 -0.00006 0.00000 -0.00090 -0.00090 -0.43376 D35 -3.05426 -0.00001 0.00000 -0.00091 -0.00091 -3.05518 D36 -0.93744 0.00003 0.00000 -0.00051 -0.00051 -0.93795 D37 1.12255 0.00001 0.00000 -0.00055 -0.00055 1.12201 D38 0.20804 0.00001 0.00000 -0.00081 -0.00081 0.20722 D39 2.32486 0.00004 0.00000 -0.00041 -0.00041 2.32445 D40 -1.89833 0.00003 0.00000 -0.00045 -0.00045 -1.89878 D41 -0.28965 -0.00003 0.00000 0.00113 0.00113 -0.28852 D42 2.89573 -0.00001 0.00000 -0.00176 -0.00176 2.89398 D43 -0.13206 0.00001 0.00000 -0.00167 -0.00167 -0.13373 D44 0.00089 -0.00001 0.00000 -0.00052 -0.00052 0.00037 D45 3.14091 0.00000 0.00000 0.00004 0.00004 3.14095 D46 -3.13697 -0.00002 0.00000 -0.00089 -0.00089 -3.13786 D47 0.00305 0.00000 0.00000 -0.00033 -0.00033 0.00272 D48 1.73246 -0.00002 0.00000 0.00192 0.00192 1.73437 D49 -2.41276 -0.00001 0.00000 0.00227 0.00227 -2.41049 D50 -0.38562 -0.00003 0.00000 0.00158 0.00158 -0.38404 D51 0.18653 -0.00002 0.00000 0.00329 0.00329 0.18982 D52 2.32450 -0.00001 0.00000 0.00364 0.00364 2.32814 D53 -1.93154 -0.00003 0.00000 0.00296 0.00296 -1.92859 D54 -2.97264 0.00004 0.00000 0.00127 0.00127 -2.97137 D55 -0.83467 0.00005 0.00000 0.00162 0.00162 -0.83305 D56 1.19247 0.00003 0.00000 0.00094 0.00094 1.19341 D57 -1.37420 -0.00002 0.00000 0.00192 0.00193 -1.37228 D58 0.76376 0.00000 0.00000 0.00228 0.00228 0.76604 D59 2.79090 -0.00002 0.00000 0.00159 0.00159 2.79250 D60 -0.35328 0.00000 0.00000 -0.00098 -0.00098 -0.35425 D61 -2.46527 -0.00003 0.00000 -0.00154 -0.00154 -2.46681 D62 1.75166 -0.00003 0.00000 -0.00124 -0.00124 1.75042 D63 1.03017 0.00003 0.00000 0.00512 0.00512 1.03529 D64 3.12786 0.00004 0.00000 0.00576 0.00576 3.13363 D65 -1.06274 0.00003 0.00000 0.00537 0.00537 -1.05737 D66 -1.09143 0.00003 0.00000 0.00527 0.00527 -1.08616 D67 1.00625 0.00004 0.00000 0.00592 0.00592 1.01217 D68 3.09883 0.00004 0.00000 0.00553 0.00553 3.10436 D69 3.11642 0.00004 0.00000 0.00574 0.00574 3.12216 D70 -1.06907 0.00005 0.00000 0.00639 0.00639 -1.06269 D71 1.02350 0.00005 0.00000 0.00600 0.00600 1.02950 D72 -0.63033 -0.00002 0.00000 -0.00136 -0.00136 -0.63169 D73 1.53458 0.00001 0.00000 -0.00079 -0.00079 1.53380 D74 -2.64825 0.00000 0.00000 -0.00112 -0.00112 -2.64936 D75 0.35599 0.00002 0.00000 -0.00118 -0.00118 0.35481 D76 -1.79062 -0.00002 0.00000 -0.00202 -0.00202 -1.79264 D77 2.39174 -0.00002 0.00000 -0.00200 -0.00200 2.38975 D78 0.49080 0.00003 0.00000 0.00141 0.00141 0.49221 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015978 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-1.303906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148170 0.048321 0.090987 2 6 0 -0.069803 0.014207 1.622338 3 6 0 1.249754 -0.005884 2.255887 4 6 0 2.465193 0.002336 1.530563 5 6 0 3.688505 -0.016549 2.167397 6 6 0 3.798637 -0.045941 3.598723 7 8 0 4.966701 -0.065372 4.146063 8 6 0 2.559247 -0.055241 4.322732 9 6 0 1.345188 -0.035601 3.666535 10 1 0 0.416569 -0.043638 4.231278 11 1 0 2.585611 -0.081392 5.408276 12 1 0 4.616329 -0.009265 1.600685 13 1 0 2.445295 0.025226 0.442562 14 8 0 -1.124798 0.005492 2.263089 15 1 0 -1.201745 0.054074 -0.197777 16 1 0 0.342159 0.941457 -0.315453 17 1 0 0.344162 -0.823629 -0.356770 18 6 0 5.223820 -0.043262 6.194004 19 6 0 6.722539 0.050469 6.070120 20 6 0 7.244822 1.477172 6.246008 21 1 0 6.958513 1.853757 7.233362 22 1 0 8.338005 1.513156 6.158839 23 1 0 6.821986 2.137087 5.478915 24 1 0 7.175162 -0.612874 6.813085 25 1 0 6.986897 -0.329307 5.076368 26 1 0 4.607562 0.837714 6.213345 27 1 0 4.736209 -1.001096 6.247968 28 35 0 5.055488 0.040008 8.687472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533734 0.000000 3 C 2.577580 1.463905 0.000000 4 C 2.983983 2.536684 1.415434 0.000000 5 C 4.362998 3.797750 2.440379 1.379278 0.000000 6 C 5.281134 4.344484 2.881253 2.461238 1.435857 7 O 6.528282 5.633994 4.170371 3.619802 2.356117 8 C 5.024788 3.769463 2.447255 2.794346 2.433554 9 C 3.875784 2.486648 1.414185 2.412100 2.781890 10 H 4.179640 2.654519 2.144246 3.390108 3.868578 11 H 5.980296 4.625330 3.424583 3.880486 3.424015 12 H 4.998294 4.686240 3.429741 2.152310 1.087232 13 H 2.617288 2.778076 2.172195 1.088423 2.126587 14 O 2.381945 1.234363 2.374590 3.663964 4.814304 15 H 1.092446 2.143759 3.468992 4.054166 5.432639 16 H 1.096953 2.187359 2.886689 2.965973 4.275553 17 H 1.096893 2.188654 2.883536 2.956859 4.267016 18 C 8.131020 6.994703 5.594941 5.418468 4.309463 19 C 9.108055 8.119112 6.671051 6.223736 4.943794 20 C 9.725339 8.776236 7.352643 6.874258 5.613703 21 H 10.236115 9.179583 7.798939 7.492637 6.313081 22 H 10.534692 9.670467 8.233093 7.628463 6.315811 23 H 9.054047 8.177808 6.784541 6.255262 5.042123 24 H 9.962679 8.934573 7.499797 7.104037 5.839075 25 H 8.712394 7.864181 6.401135 5.755740 4.409005 26 H 7.792522 6.605547 5.258137 5.216901 4.236051 27 H 7.928862 6.747225 5.392822 5.330883 4.326440 28 Br 10.048764 8.728424 7.473352 7.611333 6.662073 6 7 8 9 10 6 C 0.000000 7 O 1.290090 0.000000 8 C 1.435396 2.413949 0.000000 9 C 2.454408 3.653244 1.380188 0.000000 10 H 3.440714 4.550981 2.144660 1.086891 0.000000 11 H 2.178801 2.695001 1.086179 2.138786 2.468094 12 H 2.159195 2.569992 3.412219 3.868953 4.955722 13 H 3.434814 4.481252 3.882676 3.407042 4.298236 14 O 5.101644 6.376282 4.221138 2.841158 2.500398 15 H 6.279110 7.545391 5.881497 4.629018 4.716462 16 H 5.314411 6.504246 5.236568 4.221011 4.652817 17 H 5.308872 6.497563 5.234000 4.220192 4.654440 18 C 2.960851 2.064137 3.256034 4.629465 5.192491 19 C 3.829661 2.607371 4.516363 5.890716 6.569281 20 C 4.604800 3.461076 5.291681 6.614215 7.279906 21 H 5.177284 4.145092 5.609776 6.913852 7.443765 22 H 5.439747 4.231869 6.263003 7.583517 8.299895 23 H 4.176287 3.173232 4.930923 6.164464 6.880518 24 H 4.696217 3.505719 5.274418 6.650009 7.257295 25 H 3.525441 2.239715 4.499685 5.822609 6.630611 26 H 2.876014 2.284338 2.927009 4.229894 4.719088 27 H 2.968142 2.312296 3.056197 4.369783 4.862413 28 Br 5.242368 4.543499 5.029040 6.243544 6.433057 11 12 13 14 15 11 H 0.000000 12 H 4.315874 0.000000 13 H 4.968840 2.460859 0.000000 14 O 4.864861 5.779233 4.007527 0.000000 15 H 6.766848 6.090029 3.702940 2.462548 0.000000 16 H 6.232204 4.779538 2.416040 3.110766 1.784638 17 H 6.229828 4.769300 2.402966 3.115918 1.784788 18 C 2.752994 4.633442 6.387799 7.467223 9.063786 19 C 4.191611 4.941209 7.068583 8.722167 10.103505 20 C 4.983890 5.540532 7.669654 9.385095 10.718771 21 H 5.118400 6.378380 8.356292 9.667451 11.182597 22 H 6.016309 6.078274 8.343488 10.343818 11.556051 23 H 4.782626 4.951002 6.998588 8.833833 10.047090 24 H 4.829073 5.837901 7.960049 9.485472 10.943928 25 H 4.420741 4.219289 6.498000 8.592219 9.747689 26 H 2.362452 4.689786 6.215905 7.011210 8.687038 27 H 2.485159 4.753456 6.324901 7.158484 8.827248 28 Br 4.107086 7.100552 8.648229 8.914584 10.867419 16 17 18 19 20 16 H 0.000000 17 H 1.765570 0.000000 18 C 8.195933 8.205649 0.000000 19 C 9.070758 9.096849 1.506748 0.000000 20 C 9.538685 9.823923 2.529599 1.529444 0.000000 21 H 10.079337 10.417684 2.772743 2.158857 1.094832 22 H 10.304216 10.574274 3.481641 2.181068 1.097244 23 H 8.774531 9.207783 2.796321 2.171034 1.096681 24 H 9.996096 9.905241 2.124959 1.094024 2.166731 25 H 8.650961 8.595887 2.106982 1.096202 2.167475 26 H 7.799336 8.006438 1.075299 2.261281 2.713874 27 H 8.133861 7.933734 1.076160 2.254534 3.526323 28 Br 10.201996 10.234294 2.500530 3.103176 3.580415 21 22 23 24 25 21 H 0.000000 22 H 1.781462 0.000000 23 H 1.782414 1.774796 0.000000 24 H 2.511541 2.510029 3.076854 0.000000 25 H 3.069071 2.528222 2.504464 1.769757 0.000000 26 H 2.756764 3.791490 2.670474 3.009395 2.883729 27 H 3.749642 4.393443 3.845790 2.533488 2.624794 28 Br 3.004268 4.397621 4.220556 2.903894 4.111789 26 27 28 26 H 0.000000 27 H 1.843630 0.000000 28 Br 2.637854 2.671519 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039588 0.108434 0.113309 2 6 0 -4.799429 -0.793381 0.146126 3 6 0 -3.479479 -0.174259 0.014075 4 6 0 -3.281746 1.218205 -0.145289 5 6 0 -2.019549 1.761166 -0.265535 6 6 0 -0.837194 0.946996 -0.236389 7 8 0 0.320681 1.503282 -0.355574 8 6 0 -1.051001 -0.463246 -0.075561 9 6 0 -2.322445 -0.986865 0.043479 10 1 0 -2.465333 -2.057559 0.164012 11 1 0 -0.190238 -1.125269 -0.051084 12 1 0 -1.878716 2.832394 -0.386825 13 1 0 -4.140465 1.886377 -0.173826 14 8 0 -4.962410 -2.009209 0.283433 15 1 0 -6.924804 -0.522930 0.219185 16 1 0 -6.021698 0.843984 0.926913 17 1 0 -6.105629 0.667924 -0.827852 18 6 0 2.076737 0.422551 -0.260968 19 6 0 2.922837 1.667010 -0.336642 20 6 0 3.430091 2.124289 1.031857 21 1 0 4.030468 1.328940 1.485315 22 1 0 4.048760 3.026280 0.944662 23 1 0 2.587664 2.354232 1.695297 24 1 0 3.765056 1.474749 -1.007903 25 1 0 2.303621 2.449063 -0.791200 26 1 0 1.731855 0.036610 0.681568 27 1 0 1.784231 -0.097778 -1.156411 28 35 0 3.914676 -1.258143 -0.037586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0635420 0.1547593 0.1374432 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.4606663131 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000027 0.000033 Ang= 0.01 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) = -3149.80945189 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001059 0.000028738 0.000008085 2 6 -0.000027640 -0.000079847 -0.000007528 3 6 0.000023189 0.000013896 0.000012460 4 6 -0.000013176 0.000022580 -0.000001264 5 6 0.000019244 0.000028574 0.000018058 6 6 -0.000086973 0.000000173 -0.000036459 7 8 0.000106446 0.000033042 0.000104975 8 6 0.000029710 -0.000027826 -0.000006944 9 6 -0.000011259 0.000025562 -0.000007461 10 1 0.000001456 -0.000004213 0.000000679 11 1 0.000003273 -0.000006989 0.000002874 12 1 -0.000001932 -0.000001740 -0.000001722 13 1 -0.000001779 0.000002160 -0.000000718 14 8 0.000011167 0.000007346 -0.000000583 15 1 -0.000000784 0.000013017 0.000003371 16 1 0.000010756 -0.000001552 -0.000008884 17 1 -0.000012771 -0.000003278 0.000010602 18 6 -0.000065507 0.000038815 -0.000324823 19 6 0.000140489 0.000080365 -0.000100135 20 6 -0.000011516 -0.000033663 0.000003697 21 1 0.000022285 -0.000015730 0.000014056 22 1 -0.000005703 -0.000000124 -0.000036837 23 1 -0.000028287 0.000001303 0.000017293 24 1 -0.000042359 0.000024878 -0.000020065 25 1 -0.000038368 -0.000098250 0.000112535 26 1 -0.000045268 -0.000021549 0.000031110 27 1 0.000037291 -0.000020246 0.000079224 28 35 -0.000013042 -0.000005441 0.000134404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324823 RMS 0.000055170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000108767 RMS 0.000020392 Search for a saddle point. Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00144 0.00258 0.00422 0.01233 Eigenvalues --- 0.01641 0.01719 0.01798 0.01930 0.01952 Eigenvalues --- 0.02054 0.02081 0.02134 0.02170 0.02815 Eigenvalues --- 0.02951 0.03325 0.03527 0.03982 0.04580 Eigenvalues --- 0.05146 0.05429 0.05722 0.05726 0.06333 Eigenvalues --- 0.06954 0.07238 0.07305 0.08065 0.08383 Eigenvalues --- 0.09399 0.10142 0.12389 0.14369 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16107 0.16153 0.20159 Eigenvalues --- 0.22000 0.22916 0.23988 0.24862 0.24998 Eigenvalues --- 0.25000 0.25020 0.25079 0.28586 0.29096 Eigenvalues --- 0.32366 0.34020 0.34027 0.34530 0.34812 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36505 0.36667 0.36669 0.38210 Eigenvalues --- 0.39029 0.42200 0.42452 0.46698 0.49172 Eigenvalues --- 0.69969 0.77206 0.89212 Eigenvectors required to have negative eigenvalues: R15 R23 D56 D54 D55 1 0.39639 -0.31986 -0.23843 -0.23606 -0.22023 D33 D34 D64 D77 D65 1 -0.21071 -0.20662 0.14863 0.14232 0.14214 RFO step: Lambda0=1.157998255D-07 Lambda=-1.97454688D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274485 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89834 -0.00001 0.00000 -0.00002 -0.00002 2.89832 R2 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R3 2.07294 0.00001 0.00000 -0.00006 -0.00006 2.07289 R4 2.07283 -0.00001 0.00000 0.00006 0.00006 2.07288 R5 2.76638 0.00001 0.00000 0.00001 0.00001 2.76639 R6 2.33261 -0.00001 0.00000 0.00000 0.00000 2.33261 R7 2.67478 -0.00001 0.00000 0.00000 0.00000 2.67478 R8 2.67242 -0.00001 0.00000 0.00000 0.00000 2.67242 R9 2.60646 0.00000 0.00000 0.00001 0.00001 2.60646 R10 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R11 2.71338 -0.00002 0.00000 -0.00001 -0.00001 2.71337 R12 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R13 2.43792 0.00005 0.00000 0.00001 0.00001 2.43793 R14 2.71251 -0.00003 0.00000 -0.00005 -0.00005 2.71246 R15 3.90065 -0.00007 0.00000 -0.00003 -0.00003 3.90063 R16 4.23245 -0.00003 0.00000 -0.00026 -0.00026 4.23219 R17 2.60818 0.00001 0.00000 -0.00001 -0.00001 2.60817 R18 2.05258 0.00000 0.00000 0.00002 0.00002 2.05260 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84734 0.00005 0.00000 -0.00003 -0.00003 2.84731 R21 2.03202 0.00001 0.00000 0.00003 0.00003 2.03205 R22 2.03365 0.00000 0.00000 0.00001 0.00001 2.03366 R23 4.72532 0.00011 0.00000 0.00067 0.00067 4.72599 R24 2.89023 -0.00005 0.00000 -0.00024 -0.00024 2.88999 R25 2.06741 -0.00004 0.00000 -0.00004 -0.00004 2.06736 R26 2.07152 -0.00009 0.00000 -0.00001 -0.00001 2.07151 R27 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06893 R28 2.07349 0.00000 0.00000 -0.00002 -0.00002 2.07347 R29 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R30 5.48756 0.00003 0.00000 -0.00066 -0.00066 5.48691 A1 1.88947 0.00000 0.00000 -0.00002 -0.00002 1.88946 A2 1.94466 0.00002 0.00000 0.00061 0.00061 1.94527 A3 1.94653 -0.00002 0.00000 -0.00059 -0.00059 1.94594 A4 1.90589 0.00000 0.00000 0.00024 0.00024 1.90613 A5 1.90621 0.00000 0.00000 -0.00024 -0.00024 1.90597 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06971 -0.00001 0.00000 -0.00003 -0.00003 2.06968 A8 2.06550 0.00001 0.00000 0.00003 0.00003 2.06553 A9 2.14797 0.00000 0.00000 0.00000 0.00000 2.14797 A10 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A11 2.08612 0.00000 0.00000 -0.00003 -0.00003 2.08609 A12 2.04130 0.00001 0.00000 0.00003 0.00003 2.04132 A13 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A14 2.09055 0.00000 0.00000 0.00001 0.00001 2.09056 A15 2.06922 0.00000 0.00000 0.00001 0.00001 2.06922 A16 2.12771 -0.00001 0.00000 -0.00002 -0.00002 2.12769 A17 2.11312 0.00000 0.00000 0.00001 0.00001 2.11312 A18 2.04236 0.00000 0.00000 0.00001 0.00001 2.04237 A19 2.08596 -0.00001 0.00000 0.00005 0.00005 2.08602 A20 2.02273 0.00001 0.00000 0.00003 0.00003 2.02277 A21 2.17448 -0.00001 0.00000 -0.00009 -0.00009 2.17440 A22 2.13360 0.00000 0.00000 0.00014 0.00014 2.13373 A23 1.02019 0.00001 0.00000 0.00004 0.00004 1.02024 A24 2.11720 0.00000 0.00000 0.00000 0.00000 2.11720 A25 2.07522 0.00000 0.00000 -0.00006 -0.00006 2.07516 A26 2.09077 0.00000 0.00000 0.00006 0.00006 2.09082 A27 2.13401 0.00000 0.00000 -0.00002 -0.00002 2.13399 A28 2.04969 0.00000 0.00000 0.00000 0.00000 2.04968 A29 2.09948 0.00000 0.00000 0.00002 0.00002 2.09951 A30 1.61380 -0.00002 0.00000 -0.00018 -0.00018 1.61362 A31 1.52601 0.00001 0.00000 -0.00037 -0.00037 1.52565 A32 1.55457 0.00005 0.00000 0.00078 0.00078 1.55535 A33 2.11831 0.00003 0.00000 0.00047 0.00047 2.11877 A34 2.10619 -0.00002 0.00000 -0.00041 -0.00041 2.10578 A35 1.71821 -0.00002 0.00000 -0.00030 -0.00030 1.71790 A36 2.05853 0.00000 0.00000 -0.00005 -0.00005 2.05848 A37 1.48690 0.00000 0.00000 0.00010 0.00010 1.48700 A38 1.51991 -0.00002 0.00000 0.00000 0.00000 1.51991 A39 1.96952 0.00000 0.00000 0.00002 0.00002 1.96954 A40 1.89438 -0.00001 0.00000 -0.00026 -0.00026 1.89412 A41 1.86801 0.00000 0.00000 0.00002 0.00002 1.86803 A42 1.92434 0.00000 0.00000 0.00001 0.00001 1.92434 A43 1.92312 0.00001 0.00000 0.00026 0.00026 1.92338 A44 1.88158 -0.00001 0.00000 -0.00007 -0.00007 1.88152 A45 1.91269 0.00000 0.00000 0.00006 0.00006 1.91275 A46 1.94086 -0.00001 0.00000 -0.00009 -0.00009 1.94077 A47 1.92753 -0.00001 0.00000 -0.00017 -0.00017 1.92735 A48 1.89748 0.00001 0.00000 0.00020 0.00020 1.89768 A49 1.89969 0.00001 0.00000 0.00000 0.00000 1.89969 A50 1.88476 0.00001 0.00000 0.00002 0.00002 1.88478 A51 1.57083 0.00004 0.00000 0.00026 0.00026 1.57109 A52 1.68927 0.00000 0.00000 -0.00012 -0.00012 1.68915 A53 0.79501 -0.00001 0.00000 -0.00005 -0.00005 0.79497 A54 3.15379 0.00001 0.00000 0.00018 0.00018 3.15397 A55 3.33201 -0.00004 0.00000 -0.00048 -0.00048 3.33152 A56 3.02079 -0.00001 0.00000 -0.00057 -0.00057 3.02021 A57 3.10665 -0.00001 0.00000 -0.00052 -0.00052 3.10613 D1 3.13629 0.00002 0.00000 0.00746 0.00746 -3.13944 D2 -0.00577 0.00000 0.00000 0.00705 0.00705 0.00128 D3 -1.05086 0.00002 0.00000 0.00812 0.00812 -1.04274 D4 2.09027 0.00000 0.00000 0.00771 0.00771 2.09798 D5 1.03872 0.00002 0.00000 0.00813 0.00813 1.04685 D6 -2.10334 0.00000 0.00000 0.00772 0.00772 -2.09562 D7 -0.00180 -0.00001 0.00000 -0.00128 -0.00128 -0.00308 D8 3.14012 -0.00001 0.00000 -0.00106 -0.00106 3.13906 D9 3.14029 0.00001 0.00000 -0.00085 -0.00085 3.13943 D10 -0.00099 0.00001 0.00000 -0.00063 -0.00063 -0.00162 D11 3.14095 0.00001 0.00000 0.00062 0.00062 3.14158 D12 0.00060 0.00000 0.00000 0.00012 0.00012 0.00072 D13 -0.00095 0.00001 0.00000 0.00041 0.00041 -0.00055 D14 -3.14131 0.00000 0.00000 -0.00010 -0.00010 -3.14140 D15 -3.14128 -0.00001 0.00000 -0.00057 -0.00057 3.14134 D16 0.00129 0.00000 0.00000 -0.00018 -0.00018 0.00111 D17 0.00061 -0.00001 0.00000 -0.00036 -0.00036 0.00025 D18 -3.14000 0.00000 0.00000 0.00003 0.00003 -3.13997 D19 0.00032 0.00000 0.00000 -0.00023 -0.00023 0.00009 D20 -3.14079 0.00000 0.00000 -0.00034 -0.00034 -3.14113 D21 3.14069 0.00000 0.00000 0.00027 0.00027 3.14096 D22 -0.00042 0.00000 0.00000 0.00016 0.00016 -0.00026 D23 3.13926 0.00000 0.00000 -0.00019 -0.00019 3.13907 D24 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00063 D25 -0.00280 0.00000 0.00000 -0.00008 -0.00008 -0.00288 D26 -3.14141 0.00000 0.00000 0.00009 0.00009 -3.14132 D27 3.10442 -0.00002 0.00000 -0.00303 -0.00303 3.10140 D28 -0.04043 -0.00001 0.00000 -0.00322 -0.00322 -0.04365 D29 -0.00099 0.00000 0.00000 0.00006 0.00006 -0.00092 D30 3.13728 0.00000 0.00000 0.00002 0.00002 3.13730 D31 -3.13942 0.00000 0.00000 0.00025 0.00025 -3.13918 D32 -0.00116 -0.00001 0.00000 0.00021 0.00021 -0.00096 D33 2.79321 -0.00005 0.00000 -0.00348 -0.00348 2.78973 D34 -0.43376 -0.00005 0.00000 -0.00407 -0.00407 -0.43783 D35 -3.05518 -0.00001 0.00000 -0.00032 -0.00032 -3.05550 D36 -0.93795 0.00002 0.00000 0.00014 0.00014 -0.93781 D37 1.12201 0.00001 0.00000 0.00006 0.00006 1.12206 D38 0.20722 0.00001 0.00000 0.00025 0.00025 0.20747 D39 2.32445 0.00003 0.00000 0.00071 0.00071 2.32516 D40 -1.89878 0.00003 0.00000 0.00063 0.00063 -1.89815 D41 -0.28852 -0.00003 0.00000 -0.00035 -0.00035 -0.28887 D42 2.89398 0.00000 0.00000 -0.00053 -0.00053 2.89344 D43 -0.13373 0.00001 0.00000 0.00001 0.00001 -0.13371 D44 0.00037 0.00000 0.00000 0.00013 0.00013 0.00050 D45 3.14095 0.00000 0.00000 -0.00027 -0.00027 3.14069 D46 -3.13786 0.00001 0.00000 0.00017 0.00017 -3.13769 D47 0.00272 0.00000 0.00000 -0.00023 -0.00023 0.00249 D48 1.73437 -0.00001 0.00000 -0.00011 -0.00011 1.73426 D49 -2.41049 -0.00002 0.00000 -0.00028 -0.00028 -2.41077 D50 -0.38404 -0.00003 0.00000 -0.00047 -0.00047 -0.38451 D51 0.18982 -0.00001 0.00000 0.00041 0.00041 0.19024 D52 2.32814 -0.00001 0.00000 0.00025 0.00025 2.32839 D53 -1.92859 -0.00002 0.00000 0.00006 0.00006 -1.92853 D54 -2.97137 0.00003 0.00000 0.00066 0.00066 -2.97071 D55 -0.83305 0.00003 0.00000 0.00050 0.00050 -0.83255 D56 1.19341 0.00002 0.00000 0.00030 0.00030 1.19371 D57 -1.37228 -0.00001 0.00000 0.00041 0.00041 -1.37187 D58 0.76604 -0.00001 0.00000 0.00025 0.00025 0.76629 D59 2.79250 -0.00002 0.00000 0.00005 0.00005 2.79255 D60 -0.35425 0.00001 0.00000 -0.00018 -0.00018 -0.35444 D61 -2.46681 -0.00002 0.00000 -0.00067 -0.00067 -2.46747 D62 1.75042 -0.00002 0.00000 -0.00061 -0.00061 1.74982 D63 1.03529 0.00001 0.00000 0.00203 0.00203 1.03732 D64 3.13363 0.00002 0.00000 0.00226 0.00226 3.13588 D65 -1.05737 0.00002 0.00000 0.00210 0.00210 -1.05527 D66 -1.08616 0.00002 0.00000 0.00234 0.00234 -1.08382 D67 1.01217 0.00003 0.00000 0.00257 0.00257 1.01474 D68 3.10436 0.00002 0.00000 0.00242 0.00242 3.10678 D69 3.12216 0.00002 0.00000 0.00226 0.00226 3.12442 D70 -1.06269 0.00002 0.00000 0.00248 0.00248 -1.06020 D71 1.02950 0.00002 0.00000 0.00233 0.00233 1.03183 D72 -0.63169 -0.00001 0.00000 -0.00041 -0.00041 -0.63211 D73 1.53380 -0.00001 0.00000 -0.00056 -0.00056 1.53324 D74 -2.64936 0.00000 0.00000 -0.00028 -0.00028 -2.64964 D75 0.35481 0.00002 0.00000 0.00045 0.00045 0.35526 D76 -1.79264 0.00001 0.00000 0.00025 0.00025 -1.79240 D77 2.38975 0.00001 0.00000 0.00013 0.00013 2.38987 D78 0.49221 0.00001 0.00000 0.00029 0.00029 0.49250 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015427 0.001800 NO RMS Displacement 0.002745 0.001200 NO Predicted change in Energy=-9.293727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147748 0.049974 0.090780 2 6 0 -0.069695 0.012329 1.622053 3 6 0 1.249761 -0.006876 2.255849 4 6 0 2.465335 0.003789 1.530785 5 6 0 3.688530 -0.015068 2.167852 6 6 0 3.798353 -0.046622 3.599151 7 8 0 4.966282 -0.066143 4.146792 8 6 0 2.558849 -0.058090 4.322884 9 6 0 1.344908 -0.038498 3.666476 10 1 0 0.416170 -0.048444 4.230990 11 1 0 2.585080 -0.085908 5.408402 12 1 0 4.616472 -0.006211 1.601353 13 1 0 2.445642 0.028118 0.442807 14 8 0 -1.124811 0.000597 2.262555 15 1 0 -1.201254 0.062237 -0.198022 16 1 0 0.348037 0.940597 -0.314473 17 1 0 0.339274 -0.824414 -0.358100 18 6 0 5.223211 -0.041783 6.194718 19 6 0 6.721990 0.050364 6.070604 20 6 0 7.245623 1.476676 6.244519 21 1 0 6.961566 1.854170 7.232173 22 1 0 8.338630 1.511736 6.154934 23 1 0 6.821608 2.136273 5.477801 24 1 0 7.173774 -0.612344 6.814612 25 1 0 6.985977 -0.331334 5.077494 26 1 0 4.607337 0.839514 6.212584 27 1 0 4.735139 -0.999282 6.250583 28 35 0 5.055801 0.046070 8.688448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533722 0.000000 3 C 2.577554 1.463910 0.000000 4 C 2.983949 2.536687 1.415433 0.000000 5 C 4.362968 3.797750 2.440370 1.379281 0.000000 6 C 5.281071 4.344444 2.881209 2.461223 1.435853 7 O 6.528247 5.633962 4.170336 3.619823 2.356154 8 C 5.024743 3.769442 2.447236 2.794349 2.433556 9 C 3.875751 2.486634 1.414185 2.412119 2.781904 10 H 4.179596 2.654489 2.144244 3.390119 3.868591 11 H 5.980293 4.625356 3.424604 3.880502 3.424001 12 H 4.998278 4.686250 3.429739 2.152318 1.087233 13 H 2.617264 2.778091 2.172205 1.088428 2.126597 14 O 2.381952 1.234362 2.374593 3.663966 4.814298 15 H 1.092444 2.143733 3.468968 4.054142 5.432617 16 H 1.096924 2.187765 2.883985 2.960666 4.270144 17 H 1.096923 2.188242 2.886189 2.962085 4.272352 18 C 8.131031 6.994787 5.595016 5.418507 4.309478 19 C 9.107777 8.118993 6.670901 6.223443 4.943444 20 C 9.724501 8.776411 7.352603 6.873124 5.612257 21 H 10.237038 9.181746 7.800770 7.493052 6.313015 22 H 10.532298 9.669289 8.231713 7.625762 6.312795 23 H 9.052323 8.177285 6.783770 6.253282 5.039862 24 H 9.962593 8.934245 7.499523 7.104073 5.839182 25 H 8.712218 7.863885 6.400869 5.755663 4.408990 26 H 7.791706 6.605440 5.257893 5.215923 4.234899 27 H 7.930113 6.747821 5.393573 5.332415 4.328136 28 Br 10.049717 8.729592 7.474427 7.612124 6.662682 6 7 8 9 10 6 C 0.000000 7 O 1.290096 0.000000 8 C 1.435372 2.413878 0.000000 9 C 2.454383 3.653193 1.380184 0.000000 10 H 3.440696 4.550926 2.144671 1.086890 0.000000 11 H 2.178753 2.694842 1.086191 2.138827 2.468172 12 H 2.159201 2.570062 3.412219 3.868968 4.955736 13 H 3.434810 4.481296 3.882685 3.407065 4.298249 14 O 5.101595 6.376223 4.221108 2.841132 2.500353 15 H 6.279049 7.545356 5.881449 4.628978 4.716403 16 H 5.309966 6.499584 5.233560 4.219044 4.652320 17 H 5.313194 6.502171 5.236925 4.222106 4.654868 18 C 2.960947 2.064124 3.256202 4.629606 5.192679 19 C 3.829509 2.607132 4.516418 5.890734 6.569423 20 C 4.604571 3.460657 5.292829 6.615172 7.281601 21 H 5.178588 4.145882 5.612898 6.916881 7.447768 22 H 5.438255 4.230256 6.263117 7.583390 8.300668 23 H 4.175455 3.172453 4.931549 6.164801 6.881654 24 H 4.696030 3.505513 5.273845 6.649492 7.256604 25 H 3.525266 2.239576 4.499285 5.822233 6.630156 26 H 2.875712 2.283977 2.927962 4.230487 4.720283 27 H 2.969044 2.313032 3.055831 4.369712 4.861722 28 Br 5.243158 4.543924 5.030285 6.244845 6.434597 11 12 13 14 15 11 H 0.000000 12 H 4.315846 0.000000 13 H 4.968860 2.460876 0.000000 14 O 4.864887 5.779236 4.007539 0.000000 15 H 6.766850 6.090023 3.702928 2.462536 0.000000 16 H 6.229717 4.773508 2.409572 3.113512 1.784763 17 H 6.232302 4.775284 2.409367 3.113201 1.784658 18 C 2.753175 4.633400 6.387820 7.467334 9.063757 19 C 4.191791 4.940710 7.068221 8.722156 10.103149 20 C 4.986123 5.538085 7.667985 9.386107 10.717122 21 H 5.122858 6.377038 8.356047 9.670694 11.182596 22 H 6.017733 6.074020 8.340073 10.343639 11.552943 23 H 4.784462 4.947698 6.996039 8.834280 10.044049 24 H 4.828113 5.838259 7.960234 9.484906 10.944095 25 H 4.420139 4.219457 6.498013 8.591795 9.747653 26 H 2.364876 4.688154 6.214629 7.011707 8.685607 27 H 2.483199 4.755588 6.326738 7.158432 8.829049 28 Br 4.108599 7.100891 8.648921 8.915948 10.868319 16 17 18 19 20 16 H 0.000000 17 H 1.765572 0.000000 18 C 8.191578 8.210041 0.000000 19 C 9.065815 9.101239 1.506730 0.000000 20 C 9.533334 9.827882 2.529496 1.529315 0.000000 21 H 10.075974 10.423139 2.773595 2.158785 1.094828 22 H 10.297039 10.576715 3.481500 2.180881 1.097233 23 H 8.768535 9.211084 2.795134 2.170796 1.096682 24 H 9.991305 9.909752 2.124737 1.094001 2.166604 25 H 8.646003 8.600435 2.106982 1.096198 2.167549 26 H 7.794507 8.009926 1.075316 2.261564 2.714322 27 H 8.130791 7.939075 1.076168 2.254269 3.526036 28 Br 10.198814 10.239307 2.500887 3.103113 3.579768 21 22 23 24 25 21 H 0.000000 22 H 1.781575 0.000000 23 H 1.782411 1.774799 0.000000 24 H 2.510593 2.510733 3.076683 0.000000 25 H 3.069147 2.527341 2.505264 1.769693 0.000000 26 H 2.758891 3.791800 2.669173 3.009473 2.883963 27 H 3.750024 4.393120 3.844769 2.532744 2.624608 28 Br 3.003648 4.398162 4.218444 2.903546 4.111812 26 27 28 26 H 0.000000 27 H 1.843623 0.000000 28 Br 2.638290 2.671847 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039636 0.109085 0.117488 2 6 0 -4.799829 -0.793351 0.145685 3 6 0 -3.479799 -0.174311 0.014003 4 6 0 -3.281792 1.218444 -0.142454 5 6 0 -2.019556 1.761217 -0.263180 6 6 0 -0.837469 0.946557 -0.237219 7 8 0 0.320483 1.502584 -0.356928 8 6 0 -1.051541 -0.463918 -0.079027 9 6 0 -2.323008 -0.987363 0.040489 10 1 0 -2.466141 -2.058277 0.158752 11 1 0 -0.190922 -1.126234 -0.057002 12 1 0 -1.878501 2.832634 -0.382533 13 1 0 -4.140333 1.886942 -0.168771 14 8 0 -4.963097 -2.009520 0.279570 15 1 0 -6.924579 -0.521494 0.230084 16 1 0 -6.016979 0.847462 0.928370 17 1 0 -6.110524 0.665311 -0.825288 18 6 0 2.076526 0.421922 -0.261605 19 6 0 2.922399 1.666418 -0.338844 20 6 0 3.429787 2.125331 1.028913 21 1 0 4.032108 1.331435 1.482333 22 1 0 4.046388 3.028627 0.940717 23 1 0 2.587309 2.353811 1.692795 24 1 0 3.764514 1.473215 -1.009929 25 1 0 2.303120 2.447762 -0.794525 26 1 0 1.731318 0.036832 0.681178 27 1 0 1.784674 -0.099524 -1.156621 28 35 0 3.915513 -1.257805 -0.035605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0638189 0.1547323 0.1374187 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.4392666519 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000003 -0.000019 Ang= 0.01 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) = -3149.80945335 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001172 0.000004329 0.000004965 2 6 -0.000022015 0.000055652 -0.000003517 3 6 0.000018651 0.000006466 0.000014187 4 6 -0.000013442 -0.000011238 -0.000000446 5 6 0.000023019 0.000031326 0.000020435 6 6 -0.000084704 -0.000013637 -0.000029419 7 8 0.000107444 0.000029892 0.000111327 8 6 0.000022983 -0.000007780 0.000001397 9 6 -0.000011646 -0.000021814 -0.000010498 10 1 0.000001415 0.000000836 0.000000879 11 1 0.000001051 0.000001709 -0.000003846 12 1 -0.000002751 0.000005326 -0.000001106 13 1 -0.000000401 0.000000428 0.000004152 14 8 0.000012643 -0.000023676 -0.000003041 15 1 -0.000002103 -0.000002891 0.000000280 16 1 -0.000004380 -0.000005662 0.000004932 17 1 -0.000002508 -0.000005362 -0.000002323 18 6 -0.000069875 0.000006050 -0.000344375 19 6 0.000104742 0.000042638 -0.000069848 20 6 0.000006554 0.000000283 -0.000023188 21 1 0.000017162 -0.000013405 0.000004376 22 1 0.000003424 0.000013421 -0.000023365 23 1 -0.000012127 0.000012452 0.000014704 24 1 -0.000016870 0.000016025 -0.000012865 25 1 -0.000042704 -0.000074296 0.000103190 26 1 -0.000023956 -0.000018742 0.000049674 27 1 0.000018400 -0.000017515 0.000072400 28 35 -0.000026836 -0.000010811 0.000120938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344375 RMS 0.000052181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093861 RMS 0.000018367 Search for a saddle point. Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00392 0.00125 0.00204 0.00385 0.01204 Eigenvalues --- 0.01310 0.01643 0.01754 0.01930 0.01952 Eigenvalues --- 0.02055 0.02081 0.02133 0.02170 0.02764 Eigenvalues --- 0.02959 0.03404 0.03467 0.03938 0.04563 Eigenvalues --- 0.04854 0.05429 0.05719 0.05725 0.06322 Eigenvalues --- 0.06954 0.07237 0.07260 0.08062 0.08371 Eigenvalues --- 0.09395 0.10140 0.12389 0.14351 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16107 0.16157 0.20156 Eigenvalues --- 0.22000 0.22916 0.23984 0.24824 0.24997 Eigenvalues --- 0.25000 0.25020 0.25048 0.28583 0.29096 Eigenvalues --- 0.32352 0.34020 0.34028 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36666 0.36668 0.38204 Eigenvalues --- 0.39029 0.42196 0.42451 0.46698 0.49172 Eigenvalues --- 0.69936 0.77096 0.89211 Eigenvectors required to have negative eigenvalues: R15 R23 D54 D56 D55 1 0.40183 -0.32457 -0.24512 -0.24500 -0.23232 D64 D65 D70 D71 D63 1 0.15553 0.15014 0.14708 0.14169 0.13975 RFO step: Lambda0=7.897568731D-07 Lambda=-3.12693846D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746012 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 0.00000 0.00000 2.89832 R2 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R3 2.07289 -0.00001 0.00000 -0.00004 -0.00004 2.07284 R4 2.07288 0.00001 0.00000 0.00003 0.00003 2.07292 R5 2.76639 0.00001 0.00000 0.00003 0.00003 2.76642 R6 2.33261 -0.00001 0.00000 0.00000 0.00000 2.33261 R7 2.67478 -0.00001 0.00000 0.00001 0.00001 2.67479 R8 2.67242 -0.00001 0.00000 0.00001 0.00001 2.67243 R9 2.60646 0.00001 0.00000 0.00002 0.00002 2.60648 R10 2.05683 0.00000 0.00000 -0.00001 -0.00001 2.05682 R11 2.71337 -0.00002 0.00000 0.00000 0.00000 2.71337 R12 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R13 2.43793 0.00006 0.00000 -0.00002 -0.00002 2.43791 R14 2.71246 -0.00002 0.00000 -0.00001 -0.00001 2.71245 R15 3.90063 -0.00009 0.00000 0.00265 0.00265 3.90328 R16 4.23219 -0.00002 0.00000 -0.00246 -0.00245 4.22973 R17 2.60817 0.00001 0.00000 -0.00001 -0.00001 2.60816 R18 2.05260 0.00000 0.00000 0.00001 0.00001 2.05261 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84731 0.00005 0.00000 0.00004 0.00003 2.84734 R21 2.03205 0.00000 0.00000 -0.00002 -0.00002 2.03203 R22 2.03366 0.00001 0.00000 0.00010 0.00010 2.03376 R23 4.72599 0.00009 0.00000 -0.00093 -0.00093 4.72506 R24 2.88999 0.00001 0.00000 -0.00013 -0.00013 2.88986 R25 2.06736 -0.00002 0.00000 -0.00006 -0.00006 2.06730 R26 2.07151 -0.00009 0.00000 -0.00026 -0.00026 2.07126 R27 2.06893 0.00000 0.00000 0.00004 0.00004 2.06897 R28 2.07347 0.00001 0.00000 -0.00001 -0.00001 2.07346 R29 2.07243 0.00000 0.00000 -0.00006 -0.00006 2.07237 R30 5.48691 0.00004 0.00000 -0.00217 -0.00216 5.48474 A1 1.88946 0.00000 0.00000 0.00002 0.00002 1.88947 A2 1.94527 0.00000 0.00000 0.00036 0.00036 1.94563 A3 1.94594 0.00000 0.00000 -0.00035 -0.00035 1.94559 A4 1.90613 0.00000 0.00000 0.00014 0.00014 1.90627 A5 1.90597 0.00000 0.00000 -0.00017 -0.00017 1.90580 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06968 0.00001 0.00000 0.00003 0.00003 2.06971 A8 2.06553 0.00000 0.00000 -0.00001 -0.00001 2.06552 A9 2.14797 -0.00001 0.00000 -0.00002 -0.00002 2.14795 A10 2.15577 0.00000 0.00000 0.00003 0.00003 2.15580 A11 2.08609 0.00000 0.00000 -0.00005 -0.00005 2.08605 A12 2.04132 0.00000 0.00000 0.00001 0.00001 2.04134 A13 2.12340 0.00000 0.00000 0.00001 0.00001 2.12341 A14 2.09056 0.00000 0.00000 -0.00001 -0.00001 2.09055 A15 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A16 2.12769 -0.00001 0.00000 -0.00002 -0.00002 2.12767 A17 2.11312 0.00000 0.00000 0.00001 0.00001 2.11313 A18 2.04237 0.00000 0.00000 0.00001 0.00001 2.04239 A19 2.08602 -0.00001 0.00000 0.00013 0.00013 2.08614 A20 2.02277 0.00001 0.00000 -0.00001 -0.00001 2.02276 A21 2.17440 0.00000 0.00000 -0.00011 -0.00011 2.17428 A22 2.13373 -0.00001 0.00000 0.00056 0.00056 2.13430 A23 1.02024 0.00001 0.00000 -0.00047 -0.00048 1.01976 A24 2.11720 0.00000 0.00000 0.00005 0.00005 2.11725 A25 2.07516 0.00000 0.00000 -0.00017 -0.00017 2.07499 A26 2.09082 0.00000 0.00000 0.00012 0.00012 2.09094 A27 2.13399 0.00000 0.00000 -0.00005 -0.00005 2.13394 A28 2.04968 0.00000 0.00000 -0.00003 -0.00003 2.04966 A29 2.09951 0.00000 0.00000 0.00007 0.00007 2.09958 A30 1.61362 -0.00001 0.00000 -0.00184 -0.00185 1.61177 A31 1.52565 0.00001 0.00000 -0.00135 -0.00134 1.52431 A32 1.55535 0.00005 0.00000 0.00153 0.00153 1.55688 A33 2.11877 0.00002 0.00000 0.00082 0.00082 2.11959 A34 2.10578 -0.00001 0.00000 -0.00070 -0.00070 2.10508 A35 1.71790 -0.00001 0.00000 0.00087 0.00087 1.71877 A36 2.05848 0.00000 0.00000 -0.00016 -0.00016 2.05832 A37 1.48700 0.00000 0.00000 0.00026 0.00026 1.48726 A38 1.51991 -0.00003 0.00000 0.00057 0.00057 1.52048 A39 1.96954 0.00002 0.00000 -0.00015 -0.00015 1.96939 A40 1.89412 -0.00001 0.00000 0.00032 0.00032 1.89443 A41 1.86803 -0.00001 0.00000 -0.00124 -0.00124 1.86680 A42 1.92434 0.00000 0.00000 0.00040 0.00040 1.92474 A43 1.92338 0.00000 0.00000 0.00075 0.00075 1.92412 A44 1.88152 0.00000 0.00000 -0.00013 -0.00012 1.88139 A45 1.91275 -0.00001 0.00000 -0.00009 -0.00009 1.91266 A46 1.94077 0.00001 0.00000 0.00030 0.00030 1.94108 A47 1.92735 0.00001 0.00000 -0.00021 -0.00021 1.92714 A48 1.89768 0.00000 0.00000 -0.00009 -0.00009 1.89759 A49 1.89969 0.00000 0.00000 -0.00004 -0.00004 1.89965 A50 1.88478 -0.00001 0.00000 0.00013 0.00013 1.88490 A51 1.57109 0.00003 0.00000 0.00167 0.00167 1.57276 A52 1.68915 0.00000 0.00000 0.00023 0.00021 1.68937 A53 0.79497 -0.00001 0.00000 0.00039 0.00039 0.79536 A54 3.15397 0.00000 0.00000 0.00009 0.00009 3.15405 A55 3.33152 -0.00002 0.00000 -0.00097 -0.00098 3.33054 A56 3.02021 0.00000 0.00000 -0.00186 -0.00186 3.01835 A57 3.10613 -0.00001 0.00000 -0.00173 -0.00173 3.10440 D1 -3.13944 -0.00001 0.00000 0.00511 0.00511 -3.13433 D2 0.00128 0.00001 0.00000 0.00544 0.00544 0.00672 D3 -1.04274 -0.00001 0.00000 0.00551 0.00551 -1.03723 D4 2.09798 0.00001 0.00000 0.00585 0.00585 2.10382 D5 1.04685 -0.00001 0.00000 0.00552 0.00552 1.05237 D6 -2.09562 0.00001 0.00000 0.00585 0.00585 -2.08977 D7 -0.00308 0.00001 0.00000 -0.00083 -0.00083 -0.00391 D8 3.13906 0.00001 0.00000 -0.00036 -0.00036 3.13870 D9 3.13943 -0.00001 0.00000 -0.00118 -0.00118 3.13825 D10 -0.00162 -0.00001 0.00000 -0.00071 -0.00071 -0.00233 D11 3.14158 0.00000 0.00000 0.00018 0.00018 -3.14142 D12 0.00072 0.00000 0.00000 0.00027 0.00027 0.00099 D13 -0.00055 -0.00001 0.00000 -0.00027 -0.00027 -0.00082 D14 -3.14140 0.00000 0.00000 -0.00019 -0.00019 3.14159 D15 3.14134 0.00000 0.00000 -0.00012 -0.00012 3.14121 D16 0.00111 0.00000 0.00000 -0.00034 -0.00034 0.00077 D17 0.00025 0.00001 0.00000 0.00032 0.00032 0.00057 D18 -3.13997 0.00000 0.00000 0.00010 0.00010 -3.13987 D19 0.00009 0.00000 0.00000 0.00023 0.00023 0.00033 D20 -3.14113 0.00001 0.00000 0.00022 0.00022 -3.14091 D21 3.14096 0.00000 0.00000 0.00015 0.00015 3.14111 D22 -0.00026 0.00000 0.00000 0.00013 0.00013 -0.00013 D23 3.13907 0.00001 0.00000 -0.00018 -0.00018 3.13889 D24 0.00063 0.00000 0.00000 -0.00021 -0.00021 0.00043 D25 -0.00288 0.00001 0.00000 -0.00017 -0.00017 -0.00305 D26 -3.14132 0.00000 0.00000 -0.00019 -0.00019 -3.14151 D27 3.10140 -0.00001 0.00000 -0.00837 -0.00837 3.09302 D28 -0.04365 0.00000 0.00000 -0.00834 -0.00834 -0.05199 D29 -0.00092 0.00000 0.00000 0.00025 0.00025 -0.00068 D30 3.13730 0.00000 0.00000 0.00031 0.00031 3.13761 D31 -3.13918 -0.00001 0.00000 0.00022 0.00022 -3.13896 D32 -0.00096 0.00000 0.00000 0.00029 0.00029 -0.00067 D33 2.78973 -0.00004 0.00000 -0.01394 -0.01394 2.77579 D34 -0.43783 -0.00003 0.00000 -0.01515 -0.01515 -0.45298 D35 -3.05550 0.00000 0.00000 0.00178 0.00177 -3.05373 D36 -0.93781 0.00002 0.00000 0.00262 0.00262 -0.93519 D37 1.12206 0.00001 0.00000 0.00243 0.00242 1.12449 D38 0.20747 0.00001 0.00000 0.00364 0.00364 0.21111 D39 2.32516 0.00002 0.00000 0.00448 0.00448 2.32964 D40 -1.89815 0.00001 0.00000 0.00428 0.00429 -1.89386 D41 -0.28887 -0.00003 0.00000 -0.00521 -0.00521 -0.29407 D42 2.89344 0.00000 0.00000 0.00311 0.00311 2.89655 D43 -0.13371 0.00001 0.00000 0.00487 0.00487 -0.12884 D44 0.00050 0.00000 0.00000 -0.00032 -0.00032 0.00018 D45 3.14069 0.00000 0.00000 -0.00009 -0.00009 3.14060 D46 -3.13769 -0.00001 0.00000 -0.00038 -0.00038 -3.13807 D47 0.00249 0.00000 0.00000 -0.00016 -0.00016 0.00234 D48 1.73426 -0.00002 0.00000 -0.00653 -0.00653 1.72773 D49 -2.41077 -0.00002 0.00000 -0.00590 -0.00590 -2.41666 D50 -0.38451 -0.00003 0.00000 -0.00653 -0.00653 -0.39104 D51 0.19024 -0.00002 0.00000 -0.00385 -0.00385 0.18639 D52 2.32839 -0.00002 0.00000 -0.00322 -0.00321 2.32518 D53 -1.92853 -0.00003 0.00000 -0.00385 -0.00385 -1.93238 D54 -2.97071 0.00002 0.00000 -0.00588 -0.00588 -2.97659 D55 -0.83255 0.00003 0.00000 -0.00524 -0.00524 -0.83780 D56 1.19371 0.00002 0.00000 -0.00588 -0.00588 1.18783 D57 -1.37187 -0.00002 0.00000 -0.00481 -0.00481 -1.37667 D58 0.76629 -0.00001 0.00000 -0.00417 -0.00417 0.76212 D59 2.79255 -0.00002 0.00000 -0.00481 -0.00480 2.78774 D60 -0.35444 0.00001 0.00000 0.00165 0.00165 -0.35278 D61 -2.46747 -0.00001 0.00000 0.00080 0.00080 -2.46668 D62 1.74982 -0.00001 0.00000 0.00105 0.00105 1.75087 D63 1.03732 0.00001 0.00000 0.00119 0.00119 1.03851 D64 3.13588 0.00001 0.00000 0.00121 0.00121 3.13709 D65 -1.05527 0.00001 0.00000 0.00143 0.00143 -1.05384 D66 -1.08382 0.00001 0.00000 0.00060 0.00060 -1.08322 D67 1.01474 0.00001 0.00000 0.00062 0.00062 1.01536 D68 3.10678 0.00002 0.00000 0.00083 0.00084 3.10761 D69 3.12442 0.00001 0.00000 0.00004 0.00003 3.12446 D70 -1.06020 0.00001 0.00000 0.00006 0.00005 -1.06015 D71 1.03183 0.00002 0.00000 0.00027 0.00027 1.03211 D72 -0.63211 0.00000 0.00000 0.00312 0.00312 -0.62898 D73 1.53324 0.00001 0.00000 0.00341 0.00341 1.53665 D74 -2.64964 0.00001 0.00000 0.00448 0.00448 -2.64516 D75 0.35526 0.00002 0.00000 0.00650 0.00650 0.36176 D76 -1.79240 0.00000 0.00000 0.00702 0.00702 -1.78537 D77 2.38987 0.00000 0.00000 0.00617 0.00617 2.39604 D78 0.49250 0.00001 0.00000 -0.00244 -0.00244 0.49006 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.030347 0.001800 NO RMS Displacement 0.007463 0.001200 NO Predicted change in Energy=-1.168421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145061 0.056514 0.090456 2 6 0 -0.068274 0.011445 1.621593 3 6 0 1.250658 -0.008511 2.256489 4 6 0 2.466885 0.006951 1.532601 5 6 0 3.689533 -0.013026 2.170701 6 6 0 3.798072 -0.050946 3.601945 7 8 0 4.965438 -0.071468 4.150722 8 6 0 2.557910 -0.067253 4.324446 9 6 0 1.344530 -0.046490 3.667050 10 1 0 0.415266 -0.060241 4.230615 11 1 0 2.583344 -0.099673 5.409860 12 1 0 4.617980 -0.000249 1.605105 13 1 0 2.448150 0.036070 0.444728 14 8 0 -1.123929 -0.005719 2.261083 15 1 0 -1.198302 0.073599 -0.199074 16 1 0 0.354206 0.947045 -0.310643 17 1 0 0.339146 -0.817717 -0.361807 18 6 0 5.221861 -0.041494 6.200049 19 6 0 6.720518 0.049478 6.073407 20 6 0 7.244096 1.477374 6.233338 21 1 0 6.962052 1.863576 7.218222 22 1 0 8.336878 1.512254 6.141065 23 1 0 6.817914 2.129793 5.461742 24 1 0 7.173428 -0.606590 6.822551 25 1 0 6.982058 -0.341731 5.083507 26 1 0 4.605578 0.839574 6.213906 27 1 0 4.734050 -0.998938 6.259993 28 35 0 5.055855 0.057800 8.692951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533723 0.000000 3 C 2.577588 1.463924 0.000000 4 C 2.984041 2.536724 1.415437 0.000000 5 C 4.363069 3.797793 2.440388 1.379290 0.000000 6 C 5.281137 4.344458 2.881210 2.461219 1.435854 7 O 6.528349 5.633970 4.170332 3.619872 2.356232 8 C 5.024743 3.769410 2.447203 2.794315 2.433543 9 C 3.875760 2.486618 1.414191 2.412138 2.781945 10 H 4.179536 2.654421 2.144232 3.390124 3.868630 11 H 5.980355 4.625407 3.424633 3.880474 3.423933 12 H 4.998395 4.686298 3.429756 2.152329 1.087233 13 H 2.617378 2.778129 2.172199 1.088423 2.126600 14 O 2.381949 1.234363 2.374594 3.663987 4.814317 15 H 1.092445 2.143748 3.468997 4.054225 5.432705 16 H 1.096902 2.188006 2.882166 2.957150 4.266523 17 H 1.096940 2.188007 2.888104 2.965827 4.276239 18 C 8.132686 6.996469 5.596713 5.420084 4.310972 19 C 9.106697 8.118361 6.670202 6.222068 4.941851 20 C 9.713572 8.768574 7.344690 6.861546 5.600109 21 H 10.226513 9.174863 7.793812 7.481969 6.301466 22 H 10.520093 9.660468 8.222966 7.613193 6.299848 23 H 9.035055 8.164173 6.770548 6.235067 5.020895 24 H 9.965997 8.937235 7.502388 7.107148 5.842050 25 H 8.711199 7.862363 6.399375 5.754763 4.408311 26 H 7.789634 6.604546 5.256984 5.213625 4.232443 27 H 7.936176 6.752625 5.398426 5.338548 4.334207 28 Br 10.052485 8.732866 7.477430 7.614195 6.664202 6 7 8 9 10 6 C 0.000000 7 O 1.290085 0.000000 8 C 1.435367 2.413791 0.000000 9 C 2.454410 3.653154 1.380178 0.000000 10 H 3.440740 4.550887 2.144709 1.086889 0.000000 11 H 2.178646 2.694549 1.086196 2.138896 2.468346 12 H 2.159210 2.570207 3.412213 3.869009 4.955775 13 H 3.434804 4.481372 3.882645 3.407073 4.298236 14 O 5.101574 6.376163 4.221042 2.841073 2.500230 15 H 6.279094 7.545427 5.881429 4.628967 4.716319 16 H 5.307028 6.496507 5.231555 4.217807 4.652030 17 H 5.316337 6.505565 5.238996 4.223420 4.655095 18 C 2.962669 2.065525 3.258095 4.631393 5.194456 19 C 3.828694 2.606080 4.516613 5.890756 6.569941 20 C 4.597289 3.453764 5.290565 6.611571 7.280665 21 H 5.172390 4.140098 5.612352 6.914891 7.448977 22 H 5.430606 4.223299 6.260305 7.579140 8.299066 23 H 4.163401 3.161644 4.926265 6.157520 6.877922 24 H 4.698305 3.507171 5.275834 6.651838 7.258745 25 H 3.523825 2.238278 4.497176 5.820243 6.627927 26 H 2.875314 2.283906 2.930074 4.231550 4.722480 27 H 2.973208 2.315765 3.057771 4.372568 4.863272 28 Br 5.245206 4.544967 5.033806 6.248559 6.439056 11 12 13 14 15 11 H 0.000000 12 H 4.315761 0.000000 13 H 4.968827 2.460886 0.000000 14 O 4.864925 5.779262 4.007573 0.000000 15 H 6.766906 6.090128 3.703040 2.462560 0.000000 16 H 6.228068 4.769406 2.405216 3.115513 1.784835 17 H 6.234112 4.779688 2.413989 3.111187 1.784565 18 C 2.754914 4.634639 6.389304 7.468988 9.065347 19 C 4.192702 4.938508 7.066494 8.721939 10.102095 20 C 4.988768 5.522716 7.654179 9.380950 10.706101 21 H 5.128118 6.362043 8.342380 9.666984 11.171915 22 H 6.019645 6.057458 8.324932 10.337572 11.540657 23 H 4.785895 4.924473 6.974879 8.824823 10.026590 24 H 4.829237 5.841207 7.963535 9.487580 10.947683 25 H 4.417441 4.219568 6.497486 8.589878 9.746613 26 H 2.370254 4.684709 6.211564 7.011889 8.683206 27 H 2.481318 4.762230 6.333552 7.161961 8.835310 28 Br 4.113003 7.101596 8.650652 8.919792 10.871194 16 17 18 19 20 16 H 0.000000 17 H 1.765568 0.000000 18 C 8.189040 8.215922 0.000000 19 C 9.060445 9.104170 1.506748 0.000000 20 C 9.517117 9.820474 2.529329 1.529248 0.000000 21 H 10.059198 10.416767 2.773848 2.158677 1.094850 22 H 10.279448 10.567867 3.481515 2.181034 1.097226 23 H 8.746362 9.196519 2.794095 2.170559 1.096650 24 H 9.989897 9.918013 2.124961 1.093970 2.166811 25 H 8.642119 8.602690 2.105968 1.096061 2.167930 26 H 7.788161 8.011807 1.075304 2.262071 2.714580 27 H 8.132844 7.949607 1.076221 2.253896 3.526069 28 Br 10.196125 10.247073 2.500396 3.103737 3.585148 21 22 23 24 25 21 H 0.000000 22 H 1.781528 0.000000 23 H 1.782377 1.774849 0.000000 24 H 2.510568 2.511481 3.076683 0.000000 25 H 3.069330 2.528088 2.505681 1.769476 0.000000 26 H 2.758659 3.792151 2.669241 3.009268 2.884604 27 H 3.751823 4.393245 3.843000 2.533964 2.620988 28 Br 3.011517 4.403711 4.223590 2.902400 4.110714 26 27 28 26 H 0.000000 27 H 1.843571 0.000000 28 Br 2.638102 2.671991 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039244 0.110221 0.127396 2 6 0 -4.800177 -0.793472 0.146378 3 6 0 -3.480017 -0.174953 0.013390 4 6 0 -3.281247 1.218339 -0.137240 5 6 0 -2.018919 1.760539 -0.259656 6 6 0 -0.837525 0.944656 -0.241721 7 8 0 0.320589 1.500003 -0.362885 8 6 0 -1.052399 -0.466339 -0.089399 9 6 0 -2.323922 -0.989224 0.031883 10 1 0 -2.467697 -2.060549 0.145542 11 1 0 -0.192216 -1.129397 -0.073265 12 1 0 -1.877268 2.832392 -0.374289 13 1 0 -4.139251 1.887729 -0.157494 14 8 0 -4.964122 -2.010232 0.273930 15 1 0 -6.924074 -0.519611 0.244971 16 1 0 -6.010717 0.847950 0.938653 17 1 0 -6.115630 0.667234 -0.814506 18 6 0 2.078111 0.419345 -0.264483 19 6 0 2.921323 1.665608 -0.342656 20 6 0 3.418925 2.132375 1.025964 21 1 0 4.021369 1.342593 1.486401 22 1 0 4.032837 3.037489 0.937731 23 1 0 2.571591 2.360471 1.683716 24 1 0 3.767804 1.471770 -1.007987 25 1 0 2.301968 2.442131 -0.806078 26 1 0 1.730553 0.035425 0.677901 27 1 0 1.788978 -0.103754 -1.159481 28 35 0 3.918587 -1.256932 -0.030551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634795 0.1546911 0.1373798 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3440926494 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000403 0.000076 -0.000170 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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) = -3149.80945498 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002311 0.000026524 0.000006474 2 6 -0.000001799 0.000050140 0.000000359 3 6 0.000001436 -0.000031394 0.000001008 4 6 -0.000005884 0.000006268 0.000003112 5 6 0.000004021 0.000009383 0.000006985 6 6 -0.000021432 0.000013833 -0.000013074 7 8 -0.000002304 0.000001860 0.000078742 8 6 0.000010534 -0.000005635 -0.000000453 9 6 -0.000002759 0.000003441 -0.000004127 10 1 0.000001795 -0.000000656 0.000003232 11 1 0.000001287 -0.000000324 0.000002079 12 1 -0.000002487 0.000000830 -0.000001688 13 1 -0.000001400 -0.000001044 -0.000000373 14 8 0.000002009 -0.000011432 0.000001033 15 1 -0.000002176 -0.000015315 0.000001993 16 1 -0.000013716 -0.000007858 0.000002467 17 1 0.000006660 -0.000010183 -0.000002725 18 6 -0.000032116 -0.000040695 -0.000150918 19 6 -0.000002437 0.000014268 -0.000048362 20 6 -0.000009613 -0.000010000 -0.000017252 21 1 0.000020604 -0.000007257 0.000008994 22 1 0.000002461 0.000003888 -0.000015625 23 1 -0.000011911 0.000002250 0.000012946 24 1 -0.000029186 0.000029983 0.000019656 25 1 0.000083195 -0.000026294 0.000031564 26 1 -0.000004083 0.000000929 0.000029813 27 1 0.000003892 -0.000001202 0.000012128 28 35 0.000003099 0.000005692 0.000032013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150918 RMS 0.000025600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073643 RMS 0.000010299 Search for a saddle point. Step number 32 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00549 0.00120 0.00179 0.00375 0.01201 Eigenvalues --- 0.01299 0.01642 0.01754 0.01930 0.01952 Eigenvalues --- 0.02057 0.02081 0.02133 0.02170 0.02755 Eigenvalues --- 0.02968 0.03425 0.03463 0.03938 0.04559 Eigenvalues --- 0.04818 0.05427 0.05719 0.05725 0.06316 Eigenvalues --- 0.06954 0.07236 0.07252 0.08062 0.08372 Eigenvalues --- 0.09390 0.10137 0.12387 0.14344 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16107 0.16159 0.20150 Eigenvalues --- 0.22000 0.22916 0.23983 0.24814 0.24996 Eigenvalues --- 0.25000 0.25020 0.25042 0.28584 0.29096 Eigenvalues --- 0.32354 0.34020 0.34028 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36666 0.36668 0.38202 Eigenvalues --- 0.39029 0.42195 0.42451 0.46698 0.49171 Eigenvalues --- 0.69927 0.77025 0.89210 Eigenvectors required to have negative eigenvalues: R15 R23 D54 D56 D55 1 0.42929 -0.36925 -0.22169 -0.22137 -0.21424 D70 D64 D71 D65 D69 1 0.18886 0.18270 0.18000 0.17385 0.17038 RFO step: Lambda0=2.542624540D-07 Lambda=-5.41340086D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207476 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 0.00000 0.00000 2.89832 R2 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R3 2.07284 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R4 2.07292 0.00001 0.00000 0.00003 0.00003 2.07294 R5 2.76642 0.00000 0.00000 -0.00003 -0.00003 2.76638 R6 2.33261 0.00000 0.00000 0.00001 0.00001 2.33262 R7 2.67479 0.00000 0.00000 0.00000 0.00000 2.67479 R8 2.67243 0.00000 0.00000 0.00002 0.00002 2.67246 R9 2.60648 0.00000 0.00000 0.00000 0.00000 2.60648 R10 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R11 2.71337 -0.00001 0.00000 0.00003 0.00003 2.71341 R12 2.05457 0.00000 0.00000 0.00000 0.00000 2.05457 R13 2.43791 0.00001 0.00000 -0.00008 -0.00008 2.43783 R14 2.71245 -0.00001 0.00000 0.00002 0.00002 2.71247 R15 3.90328 -0.00007 0.00000 0.00167 0.00167 3.90495 R16 4.22973 0.00003 0.00000 -0.00062 -0.00062 4.22911 R17 2.60816 0.00000 0.00000 -0.00002 -0.00002 2.60814 R18 2.05261 0.00000 0.00000 0.00002 0.00002 2.05263 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84734 0.00002 0.00000 -0.00001 -0.00001 2.84733 R21 2.03203 0.00000 0.00000 0.00001 0.00001 2.03204 R22 2.03376 0.00000 0.00000 0.00002 0.00002 2.03378 R23 4.72506 0.00003 0.00000 -0.00130 -0.00130 4.72377 R24 2.88986 -0.00001 0.00000 -0.00012 -0.00012 2.88974 R25 2.06730 -0.00001 0.00000 -0.00005 -0.00005 2.06725 R26 2.07126 -0.00001 0.00000 -0.00013 -0.00013 2.07113 R27 2.06897 0.00000 0.00000 0.00003 0.00003 2.06900 R28 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R29 2.07237 0.00000 0.00000 -0.00004 -0.00004 2.07233 R30 5.48474 0.00000 0.00000 -0.00175 -0.00175 5.48300 A1 1.88947 0.00000 0.00000 -0.00002 -0.00002 1.88945 A2 1.94563 0.00001 0.00000 0.00007 0.00007 1.94570 A3 1.94559 -0.00001 0.00000 -0.00003 -0.00003 1.94556 A4 1.90627 0.00000 0.00000 0.00001 0.00001 1.90629 A5 1.90580 0.00000 0.00000 -0.00005 -0.00005 1.90575 A6 1.87062 0.00000 0.00000 0.00001 0.00001 1.87063 A7 2.06971 0.00000 0.00000 0.00001 0.00001 2.06972 A8 2.06552 0.00000 0.00000 -0.00002 -0.00002 2.06550 A9 2.14795 0.00000 0.00000 0.00001 0.00001 2.14796 A10 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A11 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 A12 2.04134 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12341 0.00000 0.00000 0.00001 0.00001 2.12343 A14 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A15 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A16 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A17 2.11313 0.00000 0.00000 -0.00001 -0.00001 2.11312 A18 2.04239 0.00000 0.00000 0.00001 0.00001 2.04239 A19 2.08614 0.00000 0.00000 0.00014 0.00014 2.08629 A20 2.02276 0.00000 0.00000 -0.00004 -0.00004 2.02272 A21 2.17428 -0.00001 0.00000 -0.00010 -0.00010 2.17418 A22 2.13430 -0.00001 0.00000 0.00045 0.00045 2.13475 A23 1.01976 0.00001 0.00000 -0.00023 -0.00023 1.01953 A24 2.11725 0.00000 0.00000 0.00004 0.00004 2.11729 A25 2.07499 0.00000 0.00000 -0.00009 -0.00009 2.07490 A26 2.09094 0.00000 0.00000 0.00005 0.00005 2.09099 A27 2.13394 0.00000 0.00000 -0.00002 -0.00002 2.13393 A28 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 A29 2.09958 0.00000 0.00000 0.00001 0.00001 2.09960 A30 1.61177 0.00000 0.00000 -0.00082 -0.00082 1.61095 A31 1.52431 0.00000 0.00000 -0.00050 -0.00050 1.52381 A32 1.55688 0.00002 0.00000 0.00012 0.00012 1.55699 A33 2.11959 0.00000 0.00000 0.00022 0.00022 2.11981 A34 2.10508 0.00000 0.00000 -0.00019 -0.00019 2.10489 A35 1.71877 0.00000 0.00000 0.00039 0.00039 1.71916 A36 2.05832 0.00000 0.00000 -0.00005 -0.00005 2.05827 A37 1.48726 -0.00001 0.00000 0.00031 0.00031 1.48757 A38 1.52048 0.00000 0.00000 0.00052 0.00052 1.52100 A39 1.96939 0.00000 0.00000 -0.00017 -0.00017 1.96922 A40 1.89443 -0.00001 0.00000 0.00007 0.00006 1.89450 A41 1.86680 0.00002 0.00000 -0.00024 -0.00024 1.86656 A42 1.92474 0.00000 0.00000 -0.00001 -0.00001 1.92474 A43 1.92412 -0.00001 0.00000 0.00027 0.00027 1.92439 A44 1.88139 0.00000 0.00000 0.00009 0.00009 1.88148 A45 1.91266 0.00000 0.00000 0.00004 0.00004 1.91270 A46 1.94108 0.00000 0.00000 0.00008 0.00008 1.94116 A47 1.92714 0.00000 0.00000 -0.00008 -0.00008 1.92707 A48 1.89759 0.00000 0.00000 -0.00008 -0.00008 1.89751 A49 1.89965 0.00000 0.00000 -0.00004 -0.00004 1.89961 A50 1.88490 0.00000 0.00000 0.00007 0.00007 1.88497 A51 1.57276 0.00002 0.00000 0.00072 0.00072 1.57349 A52 1.68937 -0.00004 0.00000 0.00008 0.00008 1.68945 A53 0.79536 0.00000 0.00000 0.00028 0.00028 0.79563 A54 3.15405 0.00000 0.00000 0.00022 0.00022 3.15428 A55 3.33054 0.00000 0.00000 -0.00043 -0.00043 3.33011 A56 3.01835 0.00001 0.00000 0.00001 0.00001 3.01836 A57 3.10440 -0.00002 0.00000 -0.00045 -0.00045 3.10396 D1 -3.13433 -0.00002 0.00000 -0.00130 -0.00130 -3.13563 D2 0.00672 0.00000 0.00000 -0.00088 -0.00088 0.00585 D3 -1.03723 -0.00001 0.00000 -0.00125 -0.00125 -1.03848 D4 2.10382 0.00000 0.00000 -0.00083 -0.00083 2.10300 D5 1.05237 -0.00001 0.00000 -0.00121 -0.00121 1.05116 D6 -2.08977 0.00001 0.00000 -0.00079 -0.00079 -2.09055 D7 -0.00391 0.00001 0.00000 0.00033 0.00033 -0.00358 D8 3.13870 0.00001 0.00000 0.00029 0.00029 3.13898 D9 3.13825 -0.00001 0.00000 -0.00011 -0.00011 3.13814 D10 -0.00233 -0.00001 0.00000 -0.00016 -0.00016 -0.00248 D11 -3.14142 0.00000 0.00000 0.00009 0.00009 -3.14134 D12 0.00099 0.00000 0.00000 -0.00001 -0.00001 0.00097 D13 -0.00082 0.00000 0.00000 0.00013 0.00013 -0.00069 D14 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D15 3.14121 0.00000 0.00000 -0.00015 -0.00015 3.14106 D16 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D17 0.00057 0.00000 0.00000 -0.00019 -0.00019 0.00038 D18 -3.13987 0.00000 0.00000 -0.00004 -0.00004 -3.13992 D19 0.00033 0.00000 0.00000 0.00001 0.00001 0.00034 D20 -3.14091 0.00000 0.00000 -0.00007 -0.00007 -3.14098 D21 3.14111 0.00000 0.00000 0.00011 0.00011 3.14122 D22 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00009 D23 3.13889 0.00000 0.00000 -0.00008 -0.00008 3.13881 D24 0.00043 0.00000 0.00000 -0.00010 -0.00010 0.00033 D25 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D26 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D27 3.09302 0.00000 0.00000 -0.00166 -0.00166 3.09136 D28 -0.05199 0.00000 0.00000 -0.00164 -0.00164 -0.05363 D29 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D30 3.13761 0.00000 0.00000 0.00002 0.00002 3.13763 D31 -3.13896 0.00000 0.00000 0.00002 0.00002 -3.13894 D32 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D33 2.77579 -0.00001 0.00000 -0.00352 -0.00352 2.77227 D34 -0.45298 0.00000 0.00000 -0.00350 -0.00350 -0.45647 D35 -3.05373 0.00001 0.00000 0.00128 0.00128 -3.05244 D36 -0.93519 0.00001 0.00000 0.00151 0.00151 -0.93368 D37 1.12449 0.00001 0.00000 0.00147 0.00147 1.12596 D38 0.21111 0.00000 0.00000 0.00127 0.00127 0.21238 D39 2.32964 0.00000 0.00000 0.00150 0.00151 2.33114 D40 -1.89386 0.00000 0.00000 0.00147 0.00147 -1.89240 D41 -0.29407 -0.00001 0.00000 -0.00183 -0.00183 -0.29590 D42 2.89655 0.00001 0.00000 0.00186 0.00186 2.89841 D43 -0.12884 0.00000 0.00000 0.00185 0.00185 -0.12699 D44 0.00018 0.00000 0.00000 0.00011 0.00011 0.00030 D45 3.14060 0.00000 0.00000 -0.00004 -0.00004 3.14055 D46 -3.13807 0.00000 0.00000 0.00013 0.00013 -3.13795 D47 0.00234 0.00000 0.00000 -0.00003 -0.00003 0.00231 D48 1.72773 -0.00002 0.00000 -0.00226 -0.00226 1.72547 D49 -2.41666 -0.00002 0.00000 -0.00234 -0.00234 -2.41900 D50 -0.39104 -0.00002 0.00000 -0.00233 -0.00233 -0.39337 D51 0.18639 -0.00001 0.00000 -0.00118 -0.00118 0.18521 D52 2.32518 -0.00002 0.00000 -0.00126 -0.00126 2.32392 D53 -1.93238 -0.00001 0.00000 -0.00125 -0.00125 -1.93362 D54 -2.97659 0.00000 0.00000 -0.00262 -0.00262 -2.97921 D55 -0.83780 0.00000 0.00000 -0.00270 -0.00270 -0.84050 D56 1.18783 0.00000 0.00000 -0.00269 -0.00269 1.18514 D57 -1.37667 0.00000 0.00000 -0.00182 -0.00182 -1.37849 D58 0.76212 0.00000 0.00000 -0.00189 -0.00189 0.76022 D59 2.78774 0.00000 0.00000 -0.00188 -0.00188 2.78586 D60 -0.35278 0.00000 0.00000 0.00073 0.00073 -0.35205 D61 -2.46668 0.00000 0.00000 0.00048 0.00048 -2.46620 D62 1.75087 0.00000 0.00000 0.00062 0.00062 1.75149 D63 1.03851 0.00000 0.00000 0.00137 0.00137 1.03988 D64 3.13709 0.00000 0.00000 0.00135 0.00135 3.13844 D65 -1.05384 0.00000 0.00000 0.00144 0.00144 -1.05240 D66 -1.08322 0.00002 0.00000 0.00141 0.00141 -1.08182 D67 1.01536 0.00001 0.00000 0.00139 0.00139 1.01675 D68 3.10761 0.00001 0.00000 0.00147 0.00147 3.10909 D69 3.12446 0.00002 0.00000 0.00113 0.00113 3.12559 D70 -1.06015 0.00002 0.00000 0.00112 0.00112 -1.05903 D71 1.03211 0.00002 0.00000 0.00120 0.00120 1.03331 D72 -0.62898 0.00000 0.00000 0.00145 0.00145 -0.62753 D73 1.53665 -0.00001 0.00000 0.00128 0.00128 1.53793 D74 -2.64516 -0.00002 0.00000 0.00165 0.00165 -2.64350 D75 0.36176 0.00000 0.00000 0.00237 0.00237 0.36413 D76 -1.78537 0.00000 0.00000 0.00257 0.00257 -1.78280 D77 2.39604 0.00000 0.00000 0.00237 0.00237 2.39841 D78 0.49006 0.00001 0.00000 -0.00108 -0.00108 0.48899 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010807 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-1.435260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144120 0.058017 0.090236 2 6 0 -0.067771 0.012119 1.621371 3 6 0 1.250957 -0.008367 2.256634 4 6 0 2.467402 0.007693 1.533122 5 6 0 3.689866 -0.012921 2.171553 6 6 0 3.798002 -0.052160 3.602810 7 8 0 4.965097 -0.073325 4.152043 8 6 0 2.557600 -0.068953 4.324908 9 6 0 1.344412 -0.047467 3.667204 10 1 0 0.414983 -0.061644 4.230488 11 1 0 2.582787 -0.102346 5.410307 12 1 0 4.618470 0.000263 1.606223 13 1 0 2.448971 0.037703 0.445265 14 8 0 -1.123629 -0.005690 2.260524 15 1 0 -1.197295 0.074063 -0.199601 16 1 0 0.354270 0.949306 -0.310243 17 1 0 0.341170 -0.815454 -0.362366 18 6 0 5.221769 -0.042365 6.202216 19 6 0 6.720270 0.049189 6.074191 20 6 0 7.242820 1.477865 6.229866 21 1 0 6.962412 1.866056 7.214454 22 1 0 8.335383 1.513633 6.135346 23 1 0 6.814393 2.128098 5.457698 24 1 0 7.174209 -0.604464 6.824785 25 1 0 6.981038 -0.344636 5.085199 26 1 0 4.604849 0.838274 6.215243 27 1 0 4.734572 -1.000098 6.262702 28 35 0 5.056952 0.059039 8.694424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533725 0.000000 3 C 2.577582 1.463906 0.000000 4 C 2.984041 2.536712 1.415439 0.000000 5 C 4.363068 3.797783 2.440397 1.379289 0.000000 6 C 5.281160 4.344471 2.881241 2.461237 1.435872 7 O 6.528371 5.633947 4.170328 3.619916 2.356312 8 C 5.024725 3.769384 2.447191 2.794295 2.433538 9 C 3.875765 2.486612 1.414203 2.412147 2.781963 10 H 4.179546 2.654427 2.144246 3.390135 3.868649 11 H 5.980376 4.625429 3.424654 3.880462 3.423908 12 H 4.998381 4.686280 3.429760 2.152322 1.087234 13 H 2.617362 2.778105 2.172192 1.088426 2.126606 14 O 2.381942 1.234370 2.374590 3.663986 4.814323 15 H 1.092447 2.143736 3.468980 4.054225 5.432705 16 H 1.096892 2.188052 2.882715 2.958032 4.267481 17 H 1.096954 2.187995 2.887605 2.965014 4.275344 18 C 8.133827 6.997595 5.597868 5.421207 4.312057 19 C 9.106462 8.118280 6.670115 6.221729 4.941436 20 C 9.709681 8.765350 7.341518 6.857509 5.596055 21 H 10.223810 9.172956 7.791929 7.479048 6.298489 22 H 10.514949 9.656267 8.218880 7.607991 6.294668 23 H 9.028609 8.158366 6.764844 6.228543 5.014517 24 H 9.967496 8.938789 7.503882 7.108478 5.843212 25 H 8.710894 7.862002 6.399038 5.754503 4.408081 26 H 7.789558 6.604510 5.256993 5.213521 4.232393 27 H 7.938550 6.754926 5.400711 5.340845 4.336292 28 Br 10.054015 8.734590 7.478989 7.615291 6.664979 6 7 8 9 10 6 C 0.000000 7 O 1.290045 0.000000 8 C 1.435377 2.413700 0.000000 9 C 2.454439 3.653094 1.380167 0.000000 10 H 3.440768 4.550805 2.144708 1.086890 0.000000 11 H 2.178603 2.694341 1.086204 2.138923 2.468401 12 H 2.159230 2.570363 3.412217 3.869027 4.955795 13 H 3.434829 4.481453 3.882629 3.407079 4.298243 14 O 5.101602 6.376128 4.221034 2.841077 2.500243 15 H 6.279113 7.545436 5.881401 4.628955 4.716307 16 H 5.307938 6.497500 5.232222 4.218296 4.652306 17 H 5.315536 6.504717 5.238355 4.223000 4.654889 18 C 2.963802 2.066409 3.259262 4.632516 5.195505 19 C 3.828530 2.605819 4.516832 5.890906 6.570248 20 C 4.594471 3.451313 5.288932 6.609469 7.279213 21 H 5.170785 4.138699 5.612139 6.914222 7.449087 22 H 5.427087 4.220279 6.258198 7.576439 8.297151 23 H 4.158454 3.157672 4.922452 6.153018 6.874115 24 H 4.699461 3.507966 5.277237 6.653352 7.260314 25 H 3.523455 2.237947 4.496760 5.819843 6.627495 26 H 2.875531 2.284203 2.930470 4.231723 4.722719 27 H 2.975025 2.316663 3.059621 4.374619 4.865124 28 Br 5.246128 4.545237 5.035456 6.250379 6.441208 11 12 13 14 15 11 H 0.000000 12 H 4.315737 0.000000 13 H 4.968819 2.460883 0.000000 14 O 4.864976 5.779260 4.007558 0.000000 15 H 6.766920 6.090120 3.703030 2.462520 0.000000 16 H 6.228720 4.770422 2.406156 3.115293 1.784838 17 H 6.233548 4.778706 2.413083 3.111416 1.784547 18 C 2.755892 4.635617 6.390407 7.470097 9.066488 19 C 4.193145 4.937884 7.066040 8.722030 10.101926 20 C 4.988452 5.518025 7.649618 9.378383 10.702534 21 H 5.129393 6.358263 8.338821 9.665863 11.169614 22 H 6.019089 6.051338 8.318968 10.334191 11.535851 23 H 4.783682 4.917684 6.967864 8.819703 10.020540 24 H 4.830530 5.842164 7.964830 9.489210 10.949177 25 H 4.416901 4.219474 6.497292 8.589488 9.746259 26 H 2.370953 4.684604 6.211389 7.011956 8.683266 27 H 2.482481 4.764137 6.335895 7.164132 8.837546 28 Br 4.114968 7.101994 8.651626 8.921818 10.872880 16 17 18 19 20 16 H 0.000000 17 H 1.765578 0.000000 18 C 8.190732 8.216547 0.000000 19 C 9.060748 9.103284 1.506744 0.000000 20 C 9.513386 9.815783 2.529133 1.529186 0.000000 21 H 10.056293 10.413431 2.774263 2.158666 1.094868 22 H 10.274349 10.561834 3.481407 2.181038 1.097227 23 H 8.740245 9.189138 2.793147 2.170434 1.096629 24 H 9.991716 9.919177 2.124986 1.093944 2.166732 25 H 8.642866 8.601481 2.105736 1.095994 2.168018 26 H 7.788563 8.011161 1.075307 2.262202 2.714440 27 H 8.135774 7.951578 1.076230 2.253783 3.526002 28 Br 10.197638 10.248355 2.499710 3.103602 3.586800 21 22 23 24 25 21 H 0.000000 22 H 1.781496 0.000000 23 H 1.782349 1.774876 0.000000 24 H 2.510014 2.511968 3.076570 0.000000 25 H 3.069403 2.527889 2.506180 1.769459 0.000000 26 H 2.759142 3.792015 2.668259 3.009094 2.884884 27 H 3.752858 4.393279 3.841783 2.534619 2.619686 28 Br 3.014366 4.406000 4.224453 2.901476 4.109935 26 27 28 26 H 0.000000 27 H 1.843554 0.000000 28 Br 2.637792 2.671886 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039376 0.110487 0.128700 2 6 0 -4.800488 -0.793472 0.146797 3 6 0 -3.480273 -0.175208 0.013370 4 6 0 -3.281245 1.218128 -0.136531 5 6 0 -2.018869 1.760090 -0.259502 6 6 0 -0.837648 0.943895 -0.242931 7 8 0 0.320555 1.498845 -0.364640 8 6 0 -1.052808 -0.467132 -0.091228 9 6 0 -2.324356 -0.989779 0.030699 10 1 0 -2.468320 -2.061135 0.143830 11 1 0 -0.192733 -1.130368 -0.076113 12 1 0 -1.877047 2.831975 -0.373627 13 1 0 -4.139108 1.887731 -0.155853 14 8 0 -4.964676 -2.010286 0.273591 15 1 0 -6.924349 -0.519353 0.245167 16 1 0 -6.010981 0.847158 0.940908 17 1 0 -6.115410 0.668720 -0.812523 18 6 0 2.079071 0.418190 -0.265378 19 6 0 2.920955 1.665386 -0.342903 20 6 0 3.414577 2.134036 1.026445 21 1 0 4.017991 1.345963 1.488578 22 1 0 4.026506 3.040580 0.939098 23 1 0 2.565298 2.360326 1.682276 24 1 0 3.769305 1.471893 -1.005909 25 1 0 2.301631 2.440412 -0.808708 26 1 0 1.730516 0.034104 0.676574 27 1 0 1.790794 -0.104753 -1.160754 28 35 0 3.920047 -1.256270 -0.029708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636172 0.1546572 0.1373591 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3136558942 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000033 -0.000075 Ang= 0.01 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) = -3149.80945526 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001594 0.000007567 0.000001768 2 6 0.000001652 0.000002535 0.000001133 3 6 -0.000003064 -0.000004831 0.000001028 4 6 -0.000001779 -0.000004398 0.000001529 5 6 0.000001900 0.000005831 0.000002607 6 6 -0.000001747 0.000022505 -0.000000760 7 8 -0.000034764 -0.000007729 0.000033372 8 6 0.000000008 -0.000001969 0.000001185 9 6 -0.000000406 -0.000007863 -0.000000532 10 1 0.000000693 0.000000785 0.000002088 11 1 0.000000466 0.000000441 0.000000612 12 1 -0.000001052 0.000002207 -0.000001469 13 1 -0.000001280 0.000003076 0.000000530 14 8 -0.000001887 0.000007623 0.000002981 15 1 -0.000002366 -0.000005522 0.000002009 16 1 -0.000007769 0.000000279 0.000002152 17 1 0.000004338 0.000000621 0.000000324 18 6 -0.000023894 -0.000050093 -0.000029576 19 6 -0.000044737 0.000017131 -0.000019238 20 6 0.000008139 0.000006696 -0.000006666 21 1 0.000013276 -0.000007248 0.000003253 22 1 0.000001323 0.000004184 -0.000013572 23 1 -0.000008052 0.000001837 0.000004554 24 1 -0.000023660 0.000013381 0.000021730 25 1 0.000114754 -0.000017013 -0.000001550 26 1 0.000007178 0.000001063 0.000007273 27 1 -0.000006900 -0.000001385 -0.000013830 28 35 0.000011227 0.000010288 -0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114754 RMS 0.000017567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043879 RMS 0.000008658 Search for a saddle point. Step number 33 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00556 0.00102 0.00152 0.00366 0.01123 Eigenvalues --- 0.01254 0.01642 0.01754 0.01930 0.01953 Eigenvalues --- 0.02058 0.02081 0.02133 0.02170 0.02746 Eigenvalues --- 0.02972 0.03458 0.03463 0.03926 0.04541 Eigenvalues --- 0.04831 0.05427 0.05719 0.05725 0.06308 Eigenvalues --- 0.06954 0.07234 0.07242 0.08062 0.08371 Eigenvalues --- 0.09368 0.10110 0.12386 0.14320 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16107 0.16160 0.20150 Eigenvalues --- 0.22000 0.22916 0.23983 0.24807 0.24996 Eigenvalues --- 0.25000 0.25020 0.25038 0.28585 0.29096 Eigenvalues --- 0.32355 0.34020 0.34027 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36666 0.36668 0.38202 Eigenvalues --- 0.39029 0.42195 0.42451 0.46698 0.49171 Eigenvalues --- 0.69926 0.77009 0.89210 Eigenvectors required to have negative eigenvalues: R15 R23 D54 D56 D55 1 -0.42904 0.38112 0.21131 0.20917 0.20472 D70 D71 D64 D52 D69 1 -0.18968 -0.17971 -0.17562 -0.17283 -0.17085 RFO step: Lambda0=1.060804679D-08 Lambda=-4.04287230D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287751 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 0.00000 0.00000 2.89832 R2 2.06442 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07283 0.00000 0.00000 -0.00002 -0.00002 2.07280 R4 2.07294 0.00000 0.00000 0.00002 0.00002 2.07297 R5 2.76638 0.00000 0.00000 -0.00001 -0.00001 2.76638 R6 2.33262 0.00000 0.00000 0.00000 0.00000 2.33263 R7 2.67479 0.00000 0.00000 0.00000 0.00000 2.67479 R8 2.67246 0.00000 0.00000 0.00000 0.00000 2.67246 R9 2.60648 0.00000 0.00000 0.00001 0.00001 2.60648 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71341 0.00000 0.00000 -0.00002 -0.00002 2.71339 R12 2.05457 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43783 0.00000 0.00000 -0.00001 -0.00001 2.43782 R14 2.71247 0.00000 0.00000 0.00000 0.00000 2.71247 R15 3.90495 -0.00004 0.00000 -0.00020 -0.00020 3.90475 R16 4.22911 0.00004 0.00000 0.00038 0.00038 4.22949 R17 2.60814 0.00000 0.00000 -0.00001 -0.00001 2.60813 R18 2.05263 0.00000 0.00000 0.00001 0.00001 2.05264 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84733 0.00002 0.00000 0.00008 0.00008 2.84742 R21 2.03204 0.00000 0.00000 -0.00001 -0.00001 2.03203 R22 2.03378 0.00000 0.00000 0.00005 0.00005 2.03383 R23 4.72377 0.00000 0.00000 0.00002 0.00002 4.72378 R24 2.88974 0.00001 0.00000 -0.00001 -0.00001 2.88973 R25 2.06725 0.00000 0.00000 -0.00002 -0.00002 2.06723 R26 2.07113 0.00003 0.00000 -0.00009 -0.00009 2.07104 R27 2.06900 0.00000 0.00000 0.00002 0.00002 2.06902 R28 2.07346 0.00000 0.00000 0.00001 0.00001 2.07346 R29 2.07233 0.00000 0.00000 -0.00003 -0.00003 2.07230 R30 5.48300 -0.00001 0.00000 -0.00283 -0.00283 5.48016 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94570 0.00000 0.00000 0.00009 0.00009 1.94579 A3 1.94556 0.00000 0.00000 -0.00008 -0.00008 1.94548 A4 1.90629 0.00000 0.00000 0.00004 0.00004 1.90632 A5 1.90575 0.00000 0.00000 -0.00004 -0.00004 1.90570 A6 1.87063 0.00000 0.00000 0.00000 0.00000 1.87063 A7 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 A8 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 A9 2.14796 0.00000 0.00000 0.00000 0.00000 2.14796 A10 2.15580 0.00000 0.00000 -0.00001 -0.00001 2.15580 A11 2.08605 0.00000 0.00000 0.00001 0.00001 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12343 0.00000 0.00000 0.00002 0.00002 2.12344 A14 2.09053 0.00000 0.00000 -0.00001 -0.00001 2.09052 A15 2.06923 0.00000 0.00000 -0.00001 -0.00001 2.06922 A16 2.12767 0.00000 0.00000 -0.00002 -0.00002 2.12766 A17 2.11312 0.00000 0.00000 -0.00001 -0.00001 2.11311 A18 2.04239 0.00000 0.00000 0.00003 0.00003 2.04242 A19 2.08629 0.00000 0.00000 0.00004 0.00004 2.08633 A20 2.02272 0.00000 0.00000 0.00000 0.00000 2.02272 A21 2.17418 0.00000 0.00000 -0.00005 -0.00005 2.17413 A22 2.13475 -0.00001 0.00000 0.00024 0.00024 2.13498 A23 1.01953 0.00002 0.00000 -0.00005 -0.00005 1.01948 A24 2.11729 0.00000 0.00000 0.00002 0.00002 2.11731 A25 2.07490 0.00000 0.00000 -0.00006 -0.00006 2.07484 A26 2.09099 0.00000 0.00000 0.00004 0.00004 2.09103 A27 2.13393 0.00000 0.00000 -0.00002 -0.00002 2.13390 A28 2.04966 0.00000 0.00000 0.00001 0.00001 2.04967 A29 2.09960 0.00000 0.00000 0.00001 0.00001 2.09961 A30 1.61095 0.00000 0.00000 -0.00051 -0.00051 1.61044 A31 1.52381 -0.00001 0.00000 -0.00018 -0.00018 1.52362 A32 1.55699 0.00001 0.00000 0.00072 0.00072 1.55772 A33 2.11981 -0.00001 0.00000 0.00009 0.00009 2.11990 A34 2.10489 0.00001 0.00000 -0.00003 -0.00003 2.10485 A35 1.71916 0.00000 0.00000 -0.00011 -0.00011 1.71906 A36 2.05827 0.00000 0.00000 -0.00005 -0.00005 2.05822 A37 1.48757 -0.00001 0.00000 -0.00035 -0.00035 1.48723 A38 1.52100 0.00001 0.00000 0.00044 0.00044 1.52144 A39 1.96922 0.00001 0.00000 -0.00020 -0.00020 1.96902 A40 1.89450 -0.00001 0.00000 -0.00005 -0.00005 1.89445 A41 1.86656 0.00002 0.00000 -0.00004 -0.00004 1.86651 A42 1.92474 0.00000 0.00000 0.00005 0.00005 1.92478 A43 1.92439 -0.00002 0.00000 0.00013 0.00013 1.92453 A44 1.88148 0.00000 0.00000 0.00013 0.00013 1.88161 A45 1.91270 0.00000 0.00000 -0.00006 -0.00006 1.91265 A46 1.94116 0.00000 0.00000 0.00014 0.00014 1.94129 A47 1.92707 0.00000 0.00000 -0.00008 -0.00008 1.92699 A48 1.89751 0.00000 0.00000 -0.00012 -0.00012 1.89739 A49 1.89961 0.00000 0.00000 0.00004 0.00004 1.89965 A50 1.88497 0.00000 0.00000 0.00008 0.00008 1.88505 A51 1.57349 0.00001 0.00000 0.00129 0.00129 1.57477 A52 1.68945 -0.00004 0.00000 -0.00088 -0.00089 1.68856 A53 0.79563 0.00000 0.00000 0.00033 0.00033 0.79596 A54 3.15428 0.00000 0.00000 0.00019 0.00019 3.15446 A55 3.33011 0.00000 0.00000 -0.00061 -0.00062 3.32950 A56 3.01836 0.00001 0.00000 0.00005 0.00005 3.01841 A57 3.10396 -0.00002 0.00000 -0.00099 -0.00099 3.10297 D1 -3.13563 -0.00001 0.00000 -0.00014 -0.00014 -3.13577 D2 0.00585 -0.00001 0.00000 -0.00018 -0.00018 0.00567 D3 -1.03848 0.00000 0.00000 -0.00004 -0.00004 -1.03852 D4 2.10300 0.00000 0.00000 -0.00008 -0.00008 2.10292 D5 1.05116 -0.00001 0.00000 -0.00004 -0.00004 1.05112 D6 -2.09055 0.00000 0.00000 -0.00008 -0.00008 -2.09063 D7 -0.00358 0.00000 0.00000 -0.00003 -0.00003 -0.00360 D8 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D9 3.13814 0.00000 0.00000 0.00002 0.00002 3.13816 D10 -0.00248 0.00000 0.00000 0.00005 0.00005 -0.00243 D11 -3.14134 0.00000 0.00000 -0.00011 -0.00011 -3.14145 D12 0.00097 0.00000 0.00000 0.00008 0.00008 0.00106 D13 -0.00069 0.00000 0.00000 -0.00014 -0.00014 -0.00083 D14 -3.14157 0.00000 0.00000 0.00005 0.00005 -3.14151 D15 3.14106 0.00000 0.00000 0.00009 0.00009 3.14116 D16 0.00077 0.00000 0.00000 -0.00006 -0.00006 0.00071 D17 0.00038 0.00000 0.00000 0.00012 0.00012 0.00050 D18 -3.13992 0.00000 0.00000 -0.00003 -0.00003 -3.13994 D19 0.00034 0.00000 0.00000 0.00013 0.00013 0.00047 D20 -3.14098 0.00000 0.00000 0.00015 0.00015 -3.14082 D21 3.14122 0.00000 0.00000 -0.00006 -0.00006 3.14116 D22 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D23 3.13881 0.00000 0.00000 -0.00010 -0.00010 3.13871 D24 0.00033 0.00000 0.00000 -0.00008 -0.00008 0.00025 D25 -0.00305 0.00000 0.00000 -0.00013 -0.00013 -0.00318 D26 -3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14155 D27 3.09136 -0.00001 0.00000 -0.00268 -0.00268 3.08868 D28 -0.05363 0.00000 0.00000 -0.00270 -0.00270 -0.05633 D29 -0.00064 0.00000 0.00000 0.00006 0.00006 -0.00058 D30 3.13763 0.00000 0.00000 0.00010 0.00010 3.13773 D31 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D32 -0.00067 0.00000 0.00000 0.00012 0.00012 -0.00055 D33 2.77227 0.00000 0.00000 -0.00491 -0.00491 2.76735 D34 -0.45647 0.00000 0.00000 -0.00492 -0.00492 -0.46139 D35 -3.05244 0.00001 0.00000 0.00161 0.00161 -3.05083 D36 -0.93368 0.00001 0.00000 0.00172 0.00172 -0.93197 D37 1.12596 0.00001 0.00000 0.00162 0.00162 1.12759 D38 0.21238 0.00000 0.00000 0.00157 0.00156 0.21395 D39 2.33114 0.00000 0.00000 0.00167 0.00167 2.33281 D40 -1.89240 0.00000 0.00000 0.00158 0.00158 -1.89082 D41 -0.29590 0.00000 0.00000 -0.00221 -0.00221 -0.29811 D42 2.89841 0.00001 0.00000 0.00215 0.00215 2.90056 D43 -0.12699 0.00000 0.00000 0.00211 0.00211 -0.12488 D44 0.00030 0.00000 0.00000 -0.00009 -0.00009 0.00021 D45 3.14055 0.00000 0.00000 0.00007 0.00007 3.14062 D46 -3.13795 0.00000 0.00000 -0.00012 -0.00012 -3.13807 D47 0.00231 0.00000 0.00000 0.00003 0.00003 0.00234 D48 1.72547 -0.00002 0.00000 -0.00304 -0.00304 1.72243 D49 -2.41900 -0.00002 0.00000 -0.00315 -0.00315 -2.42215 D50 -0.39337 -0.00001 0.00000 -0.00305 -0.00305 -0.39642 D51 0.18521 -0.00001 0.00000 -0.00251 -0.00251 0.18270 D52 2.32392 -0.00001 0.00000 -0.00263 -0.00263 2.32130 D53 -1.93362 0.00000 0.00000 -0.00252 -0.00252 -1.93615 D54 -2.97921 -0.00001 0.00000 -0.00250 -0.00250 -2.98171 D55 -0.84050 -0.00001 0.00000 -0.00261 -0.00261 -0.84311 D56 1.18514 0.00000 0.00000 -0.00251 -0.00251 1.18263 D57 -1.37849 0.00000 0.00000 -0.00205 -0.00205 -1.38054 D58 0.76022 0.00000 0.00000 -0.00216 -0.00216 0.75806 D59 2.78586 0.00001 0.00000 -0.00206 -0.00206 2.78380 D60 -0.35205 0.00000 0.00000 0.00076 0.00076 -0.35129 D61 -2.46620 0.00001 0.00000 0.00072 0.00072 -2.46548 D62 1.75149 0.00001 0.00000 0.00079 0.00079 1.75228 D63 1.03988 0.00000 0.00000 0.00047 0.00047 1.04035 D64 3.13844 0.00000 0.00000 0.00037 0.00037 3.13882 D65 -1.05240 0.00000 0.00000 0.00051 0.00051 -1.05189 D66 -1.08182 0.00001 0.00000 0.00065 0.00065 -1.08117 D67 1.01675 0.00001 0.00000 0.00054 0.00055 1.01729 D68 3.10909 0.00001 0.00000 0.00068 0.00068 3.10977 D69 3.12559 0.00002 0.00000 0.00038 0.00038 3.12597 D70 -1.05903 0.00002 0.00000 0.00028 0.00028 -1.05875 D71 1.03331 0.00002 0.00000 0.00042 0.00041 1.03372 D72 -0.62753 0.00000 0.00000 0.00126 0.00126 -0.62627 D73 1.53793 0.00000 0.00000 0.00100 0.00100 1.53893 D74 -2.64350 -0.00002 0.00000 0.00127 0.00127 -2.64223 D75 0.36413 0.00000 0.00000 0.00271 0.00271 0.36685 D76 -1.78280 -0.00001 0.00000 0.00291 0.00291 -1.77989 D77 2.39841 0.00000 0.00000 0.00270 0.00270 2.40111 D78 0.48899 0.00001 0.00000 -0.00107 -0.00107 0.48791 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012923 0.001800 NO RMS Displacement 0.002879 0.001200 NO Predicted change in Energy=-1.968715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142848 0.060696 0.090272 2 6 0 -0.067038 0.012614 1.621366 3 6 0 1.251461 -0.008722 2.257069 4 6 0 2.468157 0.008395 1.534005 5 6 0 3.690413 -0.012944 2.172820 6 6 0 3.798045 -0.054202 3.604050 7 8 0 4.964921 -0.076089 4.153710 8 6 0 2.557393 -0.072103 4.325689 9 6 0 1.344423 -0.049841 3.667616 10 1 0 0.414804 -0.064814 4.230566 11 1 0 2.582266 -0.106941 5.411053 12 1 0 4.619202 0.001208 1.607816 13 1 0 2.450095 0.040011 0.446188 14 8 0 -1.123125 -0.006113 2.260120 15 1 0 -1.195923 0.076965 -0.199918 16 1 0 0.355581 0.952562 -0.308842 17 1 0 0.342699 -0.812126 -0.363335 18 6 0 5.221383 -0.043359 6.203776 19 6 0 6.719827 0.048839 6.075040 20 6 0 7.241036 1.478598 6.225129 21 1 0 6.960844 1.870070 7.208490 22 1 0 8.333510 1.515251 6.129890 23 1 0 6.811386 2.125489 5.450859 24 1 0 7.174383 -0.601491 6.828125 25 1 0 6.980610 -0.348600 5.087550 26 1 0 4.603914 0.836902 6.215858 27 1 0 4.734752 -1.001313 6.265757 28 35 0 5.057666 0.062489 8.695881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533724 0.000000 3 C 2.577582 1.463903 0.000000 4 C 2.984032 2.536704 1.415438 0.000000 5 C 4.363062 3.797787 2.440410 1.379292 0.000000 6 C 5.281143 4.344464 2.881236 2.461220 1.435864 7 O 6.528365 5.633937 4.170321 3.619920 2.356329 8 C 5.024709 3.769374 2.447175 2.794269 2.433532 9 C 3.875769 2.486616 1.414205 2.412150 2.781985 10 H 4.179566 2.654447 2.144255 3.390142 3.868671 11 H 5.980390 4.625455 3.424661 3.880441 3.423884 12 H 4.998359 4.686273 3.429768 2.152322 1.087235 13 H 2.617337 2.778084 2.172185 1.088426 2.126605 14 O 2.381943 1.234373 2.374589 3.663982 4.814334 15 H 1.092448 2.143735 3.468979 4.054217 5.432701 16 H 1.096881 2.188107 2.882805 2.958127 4.267546 17 H 1.096966 2.187949 2.887529 2.964916 4.275273 18 C 8.133925 6.997785 5.598033 5.421225 4.312006 19 C 9.105707 8.117762 6.669576 6.220878 4.940495 20 C 9.704053 8.760803 7.337072 6.851898 5.590423 21 H 10.217892 9.168273 7.787393 7.473276 6.292809 22 H 10.509108 9.651627 8.214418 7.602311 6.289049 23 H 9.020013 8.151194 6.757804 6.219925 5.005888 24 H 9.968903 8.940114 7.505128 7.109728 5.844340 25 H 8.711140 7.862203 6.399241 5.754767 4.408368 26 H 7.788263 6.603529 5.256047 5.212257 4.231179 27 H 7.940747 6.756893 5.402605 5.342887 4.338163 28 Br 10.054942 8.735779 7.480011 7.615835 6.665238 6 7 8 9 10 6 C 0.000000 7 O 1.290041 0.000000 8 C 1.435375 2.413666 0.000000 9 C 2.454449 3.653078 1.380164 0.000000 10 H 3.440778 4.550780 2.144712 1.086889 0.000000 11 H 2.178569 2.694236 1.086208 2.138946 2.468444 12 H 2.159240 2.570423 3.412222 3.869051 4.955818 13 H 3.434812 4.481467 3.882603 3.407078 4.298245 14 O 5.101605 6.376118 4.221036 2.841082 2.500266 15 H 6.279100 7.545429 5.881388 4.628959 4.716326 16 H 5.307999 6.497577 5.232284 4.218393 4.652396 17 H 5.315450 6.504643 5.238268 4.222925 4.654848 18 C 2.963880 2.066304 3.259582 4.632814 5.195884 19 C 3.827953 2.605151 4.516715 5.890704 6.570260 20 C 4.590611 3.447974 5.286686 6.606590 7.277213 21 H 5.167022 4.135569 5.610077 6.911442 7.447312 22 H 5.423421 4.217231 6.256066 7.573615 8.295175 23 H 4.152346 3.152614 4.918523 6.148146 6.870429 24 H 4.700409 3.508599 5.278166 6.654440 7.261353 25 H 3.523657 2.238151 4.496857 5.819971 6.627575 26 H 2.874897 2.283929 2.930405 4.231327 4.722617 27 H 2.976429 2.317274 3.060749 4.376068 4.866311 28 Br 5.246619 4.545231 5.036671 6.251739 6.442935 11 12 13 14 15 11 H 0.000000 12 H 4.315717 0.000000 13 H 4.968797 2.460876 0.000000 14 O 4.865025 5.779262 4.007540 0.000000 15 H 6.766944 6.090100 3.703008 2.462517 0.000000 16 H 6.228794 4.770442 2.406201 3.115316 1.784853 17 H 6.233499 4.778642 2.413003 3.111401 1.784530 18 C 2.756336 4.635456 6.390368 7.470380 9.066619 19 C 4.193395 4.936698 7.065031 8.721727 10.101237 20 C 4.988064 5.511467 7.643219 9.374691 10.697106 21 H 5.129454 6.351652 8.332149 9.662142 11.163897 22 H 6.018724 6.044631 8.312363 10.330421 11.530188 23 H 4.782341 4.907873 6.958218 8.813682 10.012229 24 H 4.831171 5.843272 7.966150 9.490510 10.950604 25 H 4.416841 4.219853 6.497601 8.589654 9.746492 26 H 2.371837 4.683232 6.209916 7.011241 8.682038 27 H 2.482663 4.766006 6.338091 7.165910 8.839714 28 Br 4.116601 7.101878 8.652015 8.923334 10.873952 16 17 18 19 20 16 H 0.000000 17 H 1.765576 0.000000 18 C 8.190365 8.217025 0.000000 19 C 9.059486 9.102840 1.506788 0.000000 20 C 9.506785 9.810317 2.528993 1.529181 0.000000 21 H 10.048961 10.408005 2.774237 2.158629 1.094878 22 H 10.267484 10.556122 3.481387 2.181134 1.097230 23 H 8.730826 9.180324 2.792650 2.170359 1.096613 24 H 9.992369 9.921360 2.124979 1.093932 2.166753 25 H 8.643209 8.601677 2.105709 1.095948 2.168077 26 H 7.786746 8.010182 1.075301 2.262291 2.714088 27 H 8.137575 7.954294 1.076257 2.253823 3.526056 28 Br 10.197395 10.250135 2.499719 3.103510 3.588466 21 22 23 24 25 21 H 0.000000 22 H 1.781428 0.000000 23 H 1.782371 1.774918 0.000000 24 H 2.509759 2.512310 3.076532 0.000000 25 H 3.069410 2.527994 2.506341 1.769493 0.000000 26 H 2.758238 3.791759 2.668073 3.008514 2.885685 27 H 3.753542 4.393474 3.841010 2.535334 2.618795 28 Br 3.016914 4.407491 4.226307 2.899978 4.109351 26 27 28 26 H 0.000000 27 H 1.843541 0.000000 28 Br 2.637446 2.672349 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.039054 0.110923 0.131904 2 6 0 -4.800472 -0.793505 0.147249 3 6 0 -3.480199 -0.175542 0.013040 4 6 0 -3.280860 1.217923 -0.135241 5 6 0 -2.018440 1.759636 -0.258897 6 6 0 -0.837500 0.943003 -0.244868 7 8 0 0.320772 1.497654 -0.367230 8 6 0 -1.052977 -0.468153 -0.094842 9 6 0 -2.324553 -0.990550 0.027831 10 1 0 -2.468746 -2.062005 0.139731 11 1 0 -0.193074 -1.131658 -0.081590 12 1 0 -1.876392 2.831641 -0.371619 13 1 0 -4.138510 1.887853 -0.152542 14 8 0 -4.964945 -2.010430 0.272632 15 1 0 -6.924119 -0.518773 0.248459 16 1 0 -6.009501 0.846480 0.945065 17 1 0 -6.115953 0.670462 -0.808487 18 6 0 2.079303 0.417313 -0.267011 19 6 0 2.920426 1.665137 -0.343536 20 6 0 3.409089 2.135833 1.026884 21 1 0 4.011990 1.348949 1.491728 22 1 0 4.020284 3.042984 0.940674 23 1 0 2.557397 2.361703 1.679696 24 1 0 3.771107 1.471355 -1.003443 25 1 0 2.301964 2.438943 -0.812398 26 1 0 1.729895 0.032885 0.674478 27 1 0 1.792441 -0.105798 -1.162775 28 35 0 3.921315 -1.255569 -0.028151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636771 0.1546488 0.1373586 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3145969321 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000040 -0.000080 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) = -3149.80945562 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003162 -0.000019828 0.000000253 2 6 -0.000005469 0.000014364 0.000001478 3 6 0.000001631 -0.000019109 0.000002916 4 6 -0.000002499 0.000008784 0.000000252 5 6 0.000002477 0.000000565 0.000002280 6 6 -0.000019061 0.000025688 0.000006921 7 8 -0.000031749 -0.000021006 0.000028031 8 6 0.000003919 -0.000002742 0.000002312 9 6 -0.000000150 0.000008344 -0.000001674 10 1 0.000000366 -0.000002216 0.000001200 11 1 -0.000000341 -0.000001895 -0.000000329 12 1 -0.000001512 -0.000000698 -0.000000260 13 1 -0.000001280 -0.000000286 0.000000956 14 8 0.000002662 0.000004428 0.000001595 15 1 -0.000001261 -0.000000551 0.000002514 16 1 -0.000005996 0.000007204 0.000003917 17 1 0.000002567 0.000007540 -0.000000209 18 6 -0.000007067 -0.000025259 -0.000039765 19 6 -0.000072617 0.000016408 0.000012678 20 6 0.000009057 0.000001961 0.000004806 21 1 0.000008467 -0.000004420 0.000002883 22 1 -0.000001241 -0.000002348 -0.000017256 23 1 -0.000007934 -0.000000214 0.000003487 24 1 -0.000015233 0.000012879 0.000011901 25 1 0.000133077 -0.000017001 -0.000023608 26 1 0.000009231 0.000001507 0.000004861 27 1 -0.000001632 0.000001853 -0.000014528 28 35 0.000004751 0.000006048 0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133077 RMS 0.000019757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051357 RMS 0.000009598 Search for a saddle point. Step number 34 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00656 0.00089 0.00163 0.00361 0.01036 Eigenvalues --- 0.01246 0.01642 0.01754 0.01930 0.01953 Eigenvalues --- 0.02059 0.02081 0.02132 0.02170 0.02732 Eigenvalues --- 0.02975 0.03464 0.03489 0.03918 0.04512 Eigenvalues --- 0.04804 0.05426 0.05718 0.05724 0.06257 Eigenvalues --- 0.06954 0.07216 0.07240 0.08062 0.08363 Eigenvalues --- 0.09303 0.10049 0.12386 0.14264 0.15996 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16107 0.16161 0.20149 Eigenvalues --- 0.22000 0.22916 0.23983 0.24799 0.24996 Eigenvalues --- 0.25000 0.25020 0.25033 0.28584 0.29096 Eigenvalues --- 0.32357 0.34020 0.34027 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36504 0.36666 0.36668 0.38202 Eigenvalues --- 0.39029 0.42195 0.42451 0.46698 0.49171 Eigenvalues --- 0.69926 0.76979 0.89210 Eigenvectors required to have negative eigenvalues: R15 R23 D54 D52 D56 1 -0.44772 0.39482 0.20156 -0.19995 0.19786 D53 D55 D51 D70 D64 1 -0.19317 0.19107 -0.18946 -0.17007 -0.15868 RFO step: Lambda0=3.534812485D-08 Lambda=-3.63604865D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243457 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 0.00001 0.00001 2.89832 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07280 0.00000 0.00000 0.00000 0.00000 2.07281 R4 2.07297 0.00000 0.00000 0.00000 0.00000 2.07296 R5 2.76638 0.00000 0.00000 -0.00001 -0.00001 2.76636 R6 2.33263 0.00000 0.00000 0.00001 0.00001 2.33263 R7 2.67479 0.00000 0.00000 0.00000 0.00000 2.67479 R8 2.67246 0.00000 0.00000 0.00001 0.00001 2.67247 R9 2.60648 0.00000 0.00000 0.00000 0.00000 2.60649 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71339 0.00000 0.00000 0.00001 0.00001 2.71340 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43782 0.00001 0.00000 -0.00004 -0.00004 2.43778 R14 2.71247 0.00000 0.00000 0.00002 0.00002 2.71248 R15 3.90475 -0.00005 0.00000 0.00035 0.00035 3.90510 R16 4.22949 0.00005 0.00000 0.00150 0.00150 4.23099 R17 2.60813 0.00000 0.00000 -0.00002 -0.00002 2.60812 R18 2.05264 0.00000 0.00000 0.00001 0.00001 2.05264 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84742 0.00000 0.00000 0.00000 0.00000 2.84742 R21 2.03203 0.00000 0.00000 -0.00003 -0.00003 2.03200 R22 2.03383 0.00000 0.00000 0.00002 0.00002 2.03385 R23 4.72378 0.00000 0.00000 -0.00072 -0.00072 4.72307 R24 2.88973 0.00000 0.00000 -0.00004 -0.00004 2.88970 R25 2.06723 0.00000 0.00000 -0.00002 -0.00002 2.06721 R26 2.07104 0.00005 0.00000 0.00003 0.00003 2.07108 R27 2.06902 0.00000 0.00000 0.00003 0.00003 2.06905 R28 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R29 2.07230 0.00000 0.00000 -0.00003 -0.00003 2.07227 R30 5.48016 0.00000 0.00000 -0.00286 -0.00286 5.47730 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94579 -0.00001 0.00000 -0.00001 -0.00001 1.94578 A3 1.94548 0.00001 0.00000 0.00002 0.00002 1.94550 A4 1.90632 0.00000 0.00000 -0.00001 -0.00001 1.90631 A5 1.90570 0.00000 0.00000 0.00001 0.00001 1.90571 A6 1.87063 0.00000 0.00000 0.00000 0.00000 1.87063 A7 2.06972 0.00000 0.00000 0.00001 0.00001 2.06974 A8 2.06550 0.00000 0.00000 -0.00001 -0.00001 2.06549 A9 2.14796 0.00000 0.00000 0.00000 0.00000 2.14796 A10 2.15580 0.00000 0.00000 0.00001 0.00001 2.15580 A11 2.08605 0.00000 0.00000 -0.00001 -0.00001 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12344 0.00000 0.00000 0.00001 0.00001 2.12345 A14 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09051 A15 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A16 2.12766 0.00000 0.00000 0.00000 0.00000 2.12765 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04242 0.00000 0.00000 0.00001 0.00001 2.04243 A19 2.08633 0.00000 0.00000 0.00006 0.00006 2.08639 A20 2.02272 0.00000 0.00000 -0.00002 -0.00002 2.02270 A21 2.17413 0.00000 0.00000 -0.00004 -0.00004 2.17409 A22 2.13498 -0.00002 0.00000 0.00026 0.00026 2.13524 A23 1.01948 0.00002 0.00000 -0.00016 -0.00016 1.01932 A24 2.11731 0.00000 0.00000 0.00002 0.00002 2.11734 A25 2.07484 0.00000 0.00000 -0.00006 -0.00006 2.07478 A26 2.09103 0.00000 0.00000 0.00003 0.00003 2.09106 A27 2.13390 0.00000 0.00000 -0.00001 -0.00001 2.13389 A28 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 A29 2.09961 0.00000 0.00000 0.00002 0.00002 2.09962 A30 1.61044 0.00001 0.00000 -0.00037 -0.00037 1.61007 A31 1.52362 -0.00001 0.00000 -0.00037 -0.00037 1.52326 A32 1.55772 0.00000 0.00000 0.00023 0.00024 1.55795 A33 2.11990 -0.00001 0.00000 0.00000 0.00000 2.11990 A34 2.10485 0.00001 0.00000 0.00000 0.00000 2.10486 A35 1.71906 0.00000 0.00000 0.00002 0.00002 1.71908 A36 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05820 A37 1.48723 -0.00001 0.00000 -0.00020 -0.00020 1.48702 A38 1.52144 0.00001 0.00000 0.00069 0.00069 1.52213 A39 1.96902 0.00000 0.00000 -0.00026 -0.00026 1.96876 A40 1.89445 -0.00001 0.00000 0.00000 0.00000 1.89445 A41 1.86651 0.00002 0.00000 0.00027 0.00027 1.86678 A42 1.92478 0.00000 0.00000 -0.00006 -0.00005 1.92473 A43 1.92453 -0.00001 0.00000 0.00005 0.00005 1.92458 A44 1.88161 0.00000 0.00000 0.00001 0.00001 1.88162 A45 1.91265 0.00000 0.00000 0.00004 0.00004 1.91268 A46 1.94129 -0.00001 0.00000 0.00004 0.00004 1.94133 A47 1.92699 0.00000 0.00000 -0.00014 -0.00014 1.92685 A48 1.89739 0.00000 0.00000 -0.00001 -0.00001 1.89738 A49 1.89965 0.00000 0.00000 0.00001 0.00001 1.89966 A50 1.88505 0.00000 0.00000 0.00006 0.00006 1.88512 A51 1.57477 0.00000 0.00000 0.00109 0.00109 1.57586 A52 1.68856 -0.00005 0.00000 -0.00109 -0.00109 1.68747 A53 0.79596 0.00000 0.00000 0.00037 0.00037 0.79633 A54 3.15446 -0.00001 0.00000 0.00010 0.00010 3.15456 A55 3.32950 0.00001 0.00000 -0.00035 -0.00035 3.32915 A56 3.01841 0.00001 0.00000 0.00063 0.00063 3.01904 A57 3.10297 -0.00001 0.00000 -0.00088 -0.00088 3.10209 D1 -3.13577 0.00000 0.00000 -0.00012 -0.00012 -3.13589 D2 0.00567 0.00000 0.00000 -0.00003 -0.00003 0.00564 D3 -1.03852 -0.00001 0.00000 -0.00015 -0.00015 -1.03866 D4 2.10292 0.00000 0.00000 -0.00005 -0.00005 2.10287 D5 1.05112 -0.00001 0.00000 -0.00014 -0.00014 1.05098 D6 -2.09063 0.00000 0.00000 -0.00004 -0.00004 -2.09067 D7 -0.00360 0.00000 0.00000 0.00007 0.00007 -0.00353 D8 3.13899 0.00000 0.00000 0.00004 0.00004 3.13903 D9 3.13816 0.00000 0.00000 -0.00003 -0.00003 3.13813 D10 -0.00243 0.00000 0.00000 -0.00006 -0.00006 -0.00250 D11 -3.14145 0.00000 0.00000 0.00013 0.00013 -3.14131 D12 0.00106 0.00000 0.00000 -0.00003 -0.00003 0.00103 D13 -0.00083 0.00000 0.00000 0.00017 0.00017 -0.00067 D14 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D15 3.14116 0.00000 0.00000 -0.00017 -0.00017 3.14098 D16 0.00071 0.00000 0.00000 0.00005 0.00005 0.00076 D17 0.00050 0.00000 0.00000 -0.00020 -0.00020 0.00030 D18 -3.13994 0.00000 0.00000 0.00002 0.00002 -3.13992 D19 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D20 -3.14082 0.00000 0.00000 -0.00013 -0.00013 -3.14095 D21 3.14116 0.00000 0.00000 0.00012 0.00012 3.14128 D22 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D23 3.13871 0.00000 0.00000 -0.00019 -0.00019 3.13852 D24 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00019 D25 -0.00318 0.00000 0.00000 -0.00010 -0.00010 -0.00327 D26 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D27 3.08868 0.00000 0.00000 -0.00199 -0.00199 3.08670 D28 -0.05633 -0.00001 0.00000 -0.00212 -0.00212 -0.05846 D29 -0.00058 0.00000 0.00000 0.00003 0.00003 -0.00055 D30 3.13773 0.00000 0.00000 -0.00008 -0.00008 3.13765 D31 -3.13886 0.00000 0.00000 0.00016 0.00016 -3.13870 D32 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D33 2.76735 0.00000 0.00000 -0.00388 -0.00387 2.76348 D34 -0.46139 0.00001 0.00000 -0.00360 -0.00360 -0.46499 D35 -3.05083 0.00001 0.00000 0.00204 0.00204 -3.04879 D36 -0.93197 0.00000 0.00000 0.00205 0.00205 -0.92992 D37 1.12759 0.00001 0.00000 0.00203 0.00203 1.12962 D38 0.21395 0.00000 0.00000 0.00141 0.00141 0.21536 D39 2.33281 -0.00001 0.00000 0.00142 0.00142 2.33423 D40 -1.89082 0.00000 0.00000 0.00140 0.00140 -1.88942 D41 -0.29811 0.00001 0.00000 -0.00195 -0.00195 -0.30006 D42 2.90056 0.00001 0.00000 0.00259 0.00259 2.90315 D43 -0.12488 0.00000 0.00000 0.00199 0.00199 -0.12290 D44 0.00021 0.00000 0.00000 0.00011 0.00011 0.00032 D45 3.14062 0.00000 0.00000 -0.00012 -0.00012 3.14050 D46 -3.13807 0.00000 0.00000 0.00021 0.00021 -3.13786 D47 0.00234 0.00000 0.00000 -0.00002 -0.00002 0.00233 D48 1.72243 -0.00001 0.00000 -0.00276 -0.00276 1.71967 D49 -2.42215 -0.00001 0.00000 -0.00301 -0.00301 -2.42516 D50 -0.39642 -0.00001 0.00000 -0.00285 -0.00285 -0.39927 D51 0.18270 0.00000 0.00000 -0.00211 -0.00211 0.18059 D52 2.32130 -0.00001 0.00000 -0.00235 -0.00235 2.31895 D53 -1.93615 0.00000 0.00000 -0.00219 -0.00219 -1.93834 D54 -2.98171 -0.00001 0.00000 -0.00271 -0.00271 -2.98442 D55 -0.84311 -0.00001 0.00000 -0.00295 -0.00295 -0.84606 D56 1.18263 0.00000 0.00000 -0.00280 -0.00280 1.17983 D57 -1.38054 0.00000 0.00000 -0.00188 -0.00188 -1.38242 D58 0.75806 0.00000 0.00000 -0.00212 -0.00212 0.75594 D59 2.78380 0.00000 0.00000 -0.00197 -0.00197 2.78183 D60 -0.35129 0.00000 0.00000 0.00077 0.00077 -0.35052 D61 -2.46548 0.00001 0.00000 0.00079 0.00079 -2.46469 D62 1.75228 0.00001 0.00000 0.00087 0.00087 1.75315 D63 1.04035 0.00000 0.00000 0.00107 0.00107 1.04142 D64 3.13882 0.00000 0.00000 0.00111 0.00111 3.13993 D65 -1.05189 0.00000 0.00000 0.00112 0.00112 -1.05077 D66 -1.08117 0.00001 0.00000 0.00129 0.00129 -1.07988 D67 1.01729 0.00001 0.00000 0.00133 0.00133 1.01862 D68 3.10977 0.00000 0.00000 0.00134 0.00134 3.11111 D69 3.12597 0.00002 0.00000 0.00127 0.00127 3.12724 D70 -1.05875 0.00002 0.00000 0.00131 0.00131 -1.05744 D71 1.03372 0.00001 0.00000 0.00132 0.00132 1.03505 D72 -0.62627 0.00000 0.00000 0.00135 0.00136 -0.62491 D73 1.53893 0.00000 0.00000 0.00099 0.00099 1.53993 D74 -2.64223 -0.00002 0.00000 0.00103 0.00104 -2.64120 D75 0.36685 -0.00001 0.00000 0.00247 0.00247 0.36931 D76 -1.77989 -0.00001 0.00000 0.00259 0.00259 -1.77730 D77 2.40111 0.00000 0.00000 0.00261 0.00261 2.40372 D78 0.48791 0.00000 0.00000 -0.00110 -0.00110 0.48681 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010127 0.001800 NO RMS Displacement 0.002436 0.001200 NO Predicted change in Energy=-1.641647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141813 0.062790 0.090314 2 6 0 -0.066393 0.013370 1.621389 3 6 0 1.251928 -0.008682 2.257417 4 6 0 2.468825 0.008993 1.534701 5 6 0 3.690912 -0.013213 2.173811 6 6 0 3.798161 -0.055943 3.605031 7 8 0 4.964834 -0.078806 4.155032 8 6 0 2.557296 -0.074272 4.326313 9 6 0 1.344506 -0.051084 3.667957 10 1 0 0.414731 -0.066513 4.230638 11 1 0 2.581921 -0.110285 5.411648 12 1 0 4.619847 0.001258 1.609056 13 1 0 2.451052 0.041600 0.446909 14 8 0 -1.122651 -0.005883 2.259851 15 1 0 -1.194816 0.079314 -0.200124 16 1 0 0.356702 0.955018 -0.307885 17 1 0 0.343859 -0.809621 -0.363947 18 6 0 5.221313 -0.044764 6.205259 19 6 0 6.719636 0.048564 6.075901 20 6 0 7.239009 1.479464 6.221198 21 1 0 6.959439 1.873454 7.203746 22 1 0 8.331311 1.517414 6.124531 23 1 0 6.807431 2.123369 5.445536 24 1 0 7.175023 -0.598598 6.831192 25 1 0 6.980919 -0.351909 5.089749 26 1 0 4.603100 0.834968 6.216483 27 1 0 4.735472 -1.003082 6.268015 28 35 0 5.058283 0.064508 8.696880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533727 0.000000 3 C 2.577588 1.463895 0.000000 4 C 2.984054 2.536704 1.415440 0.000000 5 C 4.363085 3.797791 2.440421 1.379293 0.000000 6 C 5.281167 4.344470 2.881250 2.461223 1.435869 7 O 6.528386 5.633924 4.170315 3.619931 2.356357 8 C 5.024705 3.769356 2.447165 2.794254 2.433532 9 C 3.875776 2.486611 1.414211 2.412154 2.782001 10 H 4.179562 2.654438 2.144258 3.390145 3.868687 11 H 5.980407 4.625465 3.424671 3.880430 3.423868 12 H 4.998377 4.686273 3.429775 2.152321 1.087234 13 H 2.617357 2.778081 2.172181 1.088426 2.126605 14 O 2.381942 1.234377 2.374582 3.663983 4.814338 15 H 1.092448 2.143733 3.468978 4.054235 5.432721 16 H 1.096882 2.188105 2.882867 2.958234 4.267697 17 H 1.096964 2.187962 2.887498 2.964874 4.275189 18 C 8.134325 6.998221 5.598462 5.421550 4.312274 19 C 9.105325 8.117519 6.669327 6.220407 4.939969 20 C 9.699033 8.756516 7.332890 6.846911 5.585555 21 H 10.213089 9.164330 7.783591 7.468594 6.288325 22 H 10.503406 9.646859 8.209824 7.596751 6.283655 23 H 9.012014 8.144057 6.750805 6.211982 4.998187 24 H 9.970605 8.941737 7.506695 7.111279 5.845760 25 H 8.712040 7.863051 6.400097 5.755659 4.409258 26 H 7.787195 6.602582 5.255122 5.211185 4.230213 27 H 7.942794 6.758862 5.404517 5.344740 4.339753 28 Br 10.055545 8.736561 7.480667 7.616114 6.665297 6 7 8 9 10 6 C 0.000000 7 O 1.290019 0.000000 8 C 1.435385 2.413628 0.000000 9 C 2.454467 3.653052 1.380155 0.000000 10 H 3.440799 4.550748 2.144714 1.086890 0.000000 11 H 2.178545 2.694133 1.086211 2.138962 2.468484 12 H 2.159249 2.570489 3.412229 3.869066 4.955834 13 H 3.434815 4.481492 3.882588 3.407080 4.298244 14 O 5.101609 6.376089 4.221014 2.841069 2.500244 15 H 6.279117 7.545440 5.881374 4.628953 4.716307 16 H 5.308162 6.497791 5.232383 4.218450 4.652427 17 H 5.315357 6.504512 5.238185 4.222905 4.654830 18 C 2.964233 2.066488 3.260107 4.633312 5.196426 19 C 3.827680 2.604859 4.516771 5.890683 6.570393 20 C 4.587073 3.445159 5.284233 6.603543 7.274830 21 H 5.164010 4.133331 5.608219 6.908916 7.445539 22 H 5.419666 4.214263 6.253504 7.570363 8.292642 23 H 4.146392 3.148038 4.913852 6.142604 6.865725 24 H 4.701679 3.509552 5.279464 6.655881 7.262751 25 H 3.524476 2.238946 4.497595 5.820751 6.628299 26 H 2.874253 2.283729 2.929979 4.230663 4.722149 27 H 2.977769 2.317670 3.062245 4.377813 4.867943 28 Br 5.246841 4.545070 5.037465 6.252645 6.444149 11 12 13 14 15 11 H 0.000000 12 H 4.315703 0.000000 13 H 4.968786 2.460871 0.000000 14 O 4.865037 5.779263 4.007540 0.000000 15 H 6.766954 6.090117 3.703029 2.462507 0.000000 16 H 6.228926 4.770611 2.406314 3.115298 1.784847 17 H 6.233417 4.778530 2.412950 3.111424 1.784534 18 C 2.756901 4.635619 6.390650 7.470854 9.067030 19 C 4.193704 4.935995 7.064447 8.721621 10.100890 20 C 4.987098 5.506083 7.637696 9.371013 10.692202 21 H 5.129278 6.346602 8.326830 9.658892 11.159215 22 H 6.017732 6.038477 8.306075 10.326355 11.524604 23 H 4.779675 4.899741 6.949682 8.807299 10.004379 24 H 4.832199 5.844609 7.967737 9.492096 10.952313 25 H 4.417373 4.220735 6.498500 8.590455 9.747376 26 H 2.372010 4.682279 6.208763 7.010436 8.680996 27 H 2.483593 4.767385 6.339969 7.167803 8.841759 28 Br 4.117726 7.101653 8.652179 8.924363 10.874656 16 17 18 19 20 16 H 0.000000 17 H 1.765576 0.000000 18 C 8.190546 8.217606 0.000000 19 C 9.058769 9.102673 1.506789 0.000000 20 C 9.501058 9.805465 2.528758 1.529161 0.000000 21 H 10.043120 10.403594 2.774457 2.158649 1.094893 22 H 10.260929 10.550585 3.481236 2.181142 1.097228 23 H 8.722316 9.172257 2.791729 2.170227 1.096597 24 H 9.993480 9.923677 2.124972 1.093920 2.166686 25 H 8.644232 8.602492 2.105923 1.095967 2.168112 26 H 7.785479 8.009237 1.075287 2.262282 2.713561 27 H 8.139424 7.956545 1.076269 2.253836 3.526036 28 Br 10.197238 10.251268 2.499339 3.103205 3.589801 21 22 23 24 25 21 H 0.000000 22 H 1.781433 0.000000 23 H 1.782377 1.774944 0.000000 24 H 2.509246 2.512743 3.076406 0.000000 25 H 3.069476 2.527588 2.506728 1.769508 0.000000 26 H 2.757802 3.791272 2.667098 3.007950 2.886560 27 H 3.754475 4.393581 3.839816 2.536176 2.618086 28 Br 3.019293 4.409153 4.227253 2.898464 4.108690 26 27 28 26 H 0.000000 27 H 1.843531 0.000000 28 Br 2.636886 2.672703 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.038780 0.111182 0.134006 2 6 0 -4.800386 -0.793536 0.147686 3 6 0 -3.480079 -0.175784 0.012924 4 6 0 -3.280510 1.217756 -0.134355 5 6 0 -2.018069 1.759256 -0.258739 6 6 0 -0.837320 0.942310 -0.246476 7 8 0 0.320982 1.496667 -0.369657 8 6 0 -1.053037 -0.468913 -0.097326 9 6 0 -2.324617 -0.991090 0.026138 10 1 0 -2.468992 -2.062603 0.137242 11 1 0 -0.193264 -1.132620 -0.085490 12 1 0 -1.875866 2.831310 -0.370799 13 1 0 -4.138014 1.887905 -0.150428 14 8 0 -4.965050 -2.010532 0.272155 15 1 0 -6.923899 -0.518423 0.250641 16 1 0 -6.008491 0.846007 0.947803 17 1 0 -6.116226 0.671577 -0.805829 18 6 0 2.079834 0.416573 -0.268599 19 6 0 2.920270 1.664952 -0.343653 20 6 0 3.404113 2.136960 1.028002 21 1 0 4.006977 1.351269 1.494943 22 1 0 4.014010 3.045123 0.943297 23 1 0 2.550047 2.361549 1.678121 24 1 0 3.773273 1.471116 -1.000520 25 1 0 2.302941 2.438042 -0.815224 26 1 0 1.729382 0.031690 0.672299 27 1 0 1.794067 -0.106191 -1.164930 28 35 0 3.922231 -1.254938 -0.027107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0637393 0.1546464 0.1373643 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3288775057 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.52D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000038 -0.000067 Ang= 0.01 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) = -3149.80945590 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001969 -0.000014076 0.000001381 2 6 -0.000006827 0.000004096 0.000001578 3 6 0.000003069 -0.000000621 0.000003609 4 6 -0.000002229 -0.000006320 -0.000000651 5 6 0.000001084 0.000002161 0.000001612 6 6 -0.000025379 0.000018497 0.000016035 7 8 -0.000020779 -0.000028630 0.000001279 8 6 0.000007123 0.000002042 0.000002834 9 6 -0.000001922 -0.000008683 -0.000002888 10 1 0.000000354 0.000001187 0.000001279 11 1 -0.000001458 0.000001171 -0.000000029 12 1 -0.000000748 0.000001957 -0.000000054 13 1 -0.000001491 0.000002576 0.000000414 14 8 0.000001816 0.000008387 0.000001275 15 1 -0.000001703 -0.000001064 0.000002304 16 1 -0.000005586 0.000006735 0.000002984 17 1 0.000002607 0.000006779 0.000000718 18 6 -0.000006741 -0.000009001 -0.000017155 19 6 -0.000062051 0.000009557 0.000019074 20 6 0.000015311 0.000004238 0.000003273 21 1 0.000005515 -0.000005495 -0.000001375 22 1 0.000000116 0.000000938 -0.000011273 23 1 -0.000003942 0.000001807 0.000000298 24 1 -0.000011354 0.000003201 0.000003172 25 1 0.000110054 -0.000003636 -0.000019217 26 1 0.000008016 0.000002327 -0.000004335 27 1 -0.000001724 0.000000281 -0.000011233 28 35 0.000000840 -0.000000412 0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110054 RMS 0.000015933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047081 RMS 0.000008272 Search for a saddle point. Step number 35 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00736 0.00085 0.00190 0.00355 0.00926 Eigenvalues --- 0.01243 0.01642 0.01754 0.01929 0.01953 Eigenvalues --- 0.02061 0.02081 0.02132 0.02170 0.02707 Eigenvalues --- 0.02978 0.03464 0.03511 0.03887 0.04447 Eigenvalues --- 0.04750 0.05425 0.05718 0.05724 0.06181 Eigenvalues --- 0.06954 0.07198 0.07242 0.08062 0.08362 Eigenvalues --- 0.09191 0.09964 0.12383 0.14205 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16107 0.16164 0.20145 Eigenvalues --- 0.22000 0.22916 0.23983 0.24794 0.24996 Eigenvalues --- 0.25000 0.25020 0.25032 0.28583 0.29096 Eigenvalues --- 0.32359 0.34020 0.34027 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36503 0.36666 0.36668 0.38202 Eigenvalues --- 0.39029 0.42195 0.42451 0.46698 0.49171 Eigenvalues --- 0.69924 0.76919 0.89210 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 0.46481 -0.40255 0.22032 0.21056 0.20486 D54 D56 D55 A32 D70 1 -0.19611 -0.19042 -0.18066 -0.14679 0.14656 RFO step: Lambda0=2.021672025D-08 Lambda=-2.15688500D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171090 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00000 0.00000 0.00000 0.00000 2.89833 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07281 0.00000 0.00000 0.00001 0.00001 2.07282 R4 2.07296 0.00000 0.00000 -0.00001 -0.00001 2.07295 R5 2.76636 0.00000 0.00000 -0.00001 -0.00001 2.76635 R6 2.33263 0.00000 0.00000 0.00001 0.00001 2.33264 R7 2.67479 0.00000 0.00000 0.00000 0.00000 2.67480 R8 2.67247 0.00000 0.00000 0.00001 0.00001 2.67248 R9 2.60649 0.00000 0.00000 0.00000 0.00000 2.60649 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71340 0.00000 0.00000 0.00001 0.00001 2.71341 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43778 0.00001 0.00000 -0.00003 -0.00003 2.43775 R14 2.71248 0.00000 0.00000 0.00002 0.00002 2.71250 R15 3.90510 -0.00003 0.00000 0.00041 0.00041 3.90550 R16 4.23099 0.00005 0.00000 0.00177 0.00177 4.23277 R17 2.60812 0.00000 0.00000 -0.00001 -0.00001 2.60811 R18 2.05264 0.00000 0.00000 0.00000 0.00000 2.05265 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R20 2.84742 0.00000 0.00000 0.00003 0.00003 2.84745 R21 2.03200 0.00000 0.00000 -0.00002 -0.00002 2.03197 R22 2.03385 0.00000 0.00000 0.00002 0.00002 2.03387 R23 4.72307 0.00001 0.00000 -0.00066 -0.00066 4.72240 R24 2.88970 0.00001 0.00000 0.00003 0.00003 2.88972 R25 2.06721 0.00000 0.00000 -0.00001 -0.00001 2.06720 R26 2.07108 0.00004 0.00000 0.00008 0.00008 2.07115 R27 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R28 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R29 2.07227 0.00000 0.00000 -0.00001 -0.00001 2.07226 R30 5.47730 0.00000 0.00000 -0.00186 -0.00186 5.47544 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94578 0.00000 0.00000 -0.00006 -0.00006 1.94572 A3 1.94550 0.00000 0.00000 0.00006 0.00006 1.94556 A4 1.90631 0.00000 0.00000 -0.00003 -0.00003 1.90628 A5 1.90571 0.00000 0.00000 0.00004 0.00004 1.90575 A6 1.87063 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 A8 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 A9 2.14796 0.00000 0.00000 0.00001 0.00001 2.14797 A10 2.15580 0.00000 0.00000 0.00000 0.00000 2.15580 A11 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12345 0.00000 0.00000 0.00000 0.00000 2.12346 A14 2.09051 0.00000 0.00000 -0.00001 -0.00001 2.09051 A15 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A16 2.12765 0.00000 0.00000 0.00001 0.00001 2.12766 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04243 0.00000 0.00000 -0.00001 -0.00001 2.04242 A19 2.08639 -0.00001 0.00000 0.00003 0.00003 2.08642 A20 2.02270 0.00000 0.00000 -0.00001 -0.00001 2.02269 A21 2.17409 0.00000 0.00000 -0.00001 -0.00001 2.17408 A22 2.13524 -0.00003 0.00000 0.00004 0.00004 2.13529 A23 1.01932 0.00001 0.00000 -0.00017 -0.00017 1.01915 A24 2.11734 0.00000 0.00000 0.00001 0.00001 2.11735 A25 2.07478 0.00000 0.00000 -0.00002 -0.00002 2.07476 A26 2.09106 0.00000 0.00000 0.00001 0.00001 2.09107 A27 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A28 2.04967 0.00000 0.00000 -0.00001 -0.00001 2.04966 A29 2.09962 0.00000 0.00000 0.00001 0.00001 2.09963 A30 1.61007 0.00001 0.00000 -0.00011 -0.00011 1.60996 A31 1.52326 -0.00001 0.00000 -0.00037 -0.00037 1.52289 A32 1.55795 -0.00001 0.00000 -0.00002 -0.00002 1.55793 A33 2.11990 -0.00001 0.00000 -0.00005 -0.00005 2.11984 A34 2.10486 0.00000 0.00000 0.00003 0.00003 2.10489 A35 1.71908 0.00000 0.00000 0.00004 0.00004 1.71912 A36 2.05820 0.00000 0.00000 0.00001 0.00001 2.05822 A37 1.48702 0.00000 0.00000 -0.00005 -0.00005 1.48697 A38 1.52213 0.00000 0.00000 0.00051 0.00051 1.52265 A39 1.96876 0.00000 0.00000 -0.00012 -0.00012 1.96864 A40 1.89445 -0.00001 0.00000 -0.00002 -0.00002 1.89443 A41 1.86678 0.00002 0.00000 0.00033 0.00033 1.86711 A42 1.92473 0.00000 0.00000 -0.00004 -0.00004 1.92468 A43 1.92458 -0.00001 0.00000 -0.00007 -0.00007 1.92451 A44 1.88162 0.00000 0.00000 -0.00006 -0.00006 1.88156 A45 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A46 1.94133 0.00000 0.00000 0.00005 0.00005 1.94138 A47 1.92685 0.00000 0.00000 -0.00008 -0.00008 1.92676 A48 1.89738 0.00000 0.00000 0.00001 0.00001 1.89739 A49 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A50 1.88512 0.00000 0.00000 0.00002 0.00002 1.88513 A51 1.57586 0.00001 0.00000 0.00066 0.00066 1.57653 A52 1.68747 -0.00004 0.00000 -0.00088 -0.00088 1.68659 A53 0.79633 0.00000 0.00000 0.00025 0.00025 0.79658 A54 3.15456 -0.00002 0.00000 -0.00013 -0.00013 3.15444 A55 3.32915 0.00001 0.00000 -0.00007 -0.00007 3.32908 A56 3.01904 0.00001 0.00000 0.00074 0.00074 3.01978 A57 3.10209 0.00000 0.00000 -0.00054 -0.00054 3.10154 D1 -3.13589 0.00000 0.00000 -0.00041 -0.00041 -3.13630 D2 0.00564 0.00000 0.00000 -0.00051 -0.00051 0.00513 D3 -1.03866 -0.00001 0.00000 -0.00049 -0.00049 -1.03915 D4 2.10287 -0.00001 0.00000 -0.00058 -0.00058 2.10229 D5 1.05098 -0.00001 0.00000 -0.00050 -0.00050 1.05049 D6 -2.09067 -0.00001 0.00000 -0.00059 -0.00059 -2.09126 D7 -0.00353 0.00000 0.00000 -0.00002 -0.00002 -0.00355 D8 3.13903 0.00000 0.00000 0.00001 0.00001 3.13905 D9 3.13813 0.00000 0.00000 0.00008 0.00008 3.13821 D10 -0.00250 0.00000 0.00000 0.00011 0.00011 -0.00238 D11 -3.14131 0.00000 0.00000 -0.00013 -0.00013 -3.14145 D12 0.00103 0.00000 0.00000 0.00006 0.00006 0.00109 D13 -0.00067 0.00000 0.00000 -0.00017 -0.00017 -0.00084 D14 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D15 3.14098 0.00000 0.00000 0.00012 0.00012 3.14111 D16 0.00076 0.00000 0.00000 -0.00004 -0.00004 0.00073 D17 0.00030 0.00000 0.00000 0.00015 0.00015 0.00045 D18 -3.13992 0.00000 0.00000 -0.00001 -0.00001 -3.13993 D19 0.00043 0.00000 0.00000 0.00012 0.00012 0.00055 D20 -3.14095 0.00000 0.00000 0.00016 0.00016 -3.14079 D21 3.14128 0.00000 0.00000 -0.00007 -0.00007 3.14121 D22 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D23 3.13852 0.00000 0.00000 -0.00003 -0.00003 3.13849 D24 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D25 -0.00327 0.00000 0.00000 -0.00007 -0.00007 -0.00334 D26 3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14149 D27 3.08670 -0.00001 0.00000 -0.00151 -0.00151 3.08519 D28 -0.05846 -0.00001 0.00000 -0.00149 -0.00149 -0.05994 D29 -0.00055 0.00000 0.00000 0.00003 0.00003 -0.00052 D30 3.13765 0.00000 0.00000 0.00005 0.00005 3.13770 D31 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13869 D32 -0.00050 0.00000 0.00000 0.00003 0.00003 -0.00047 D33 2.76348 0.00000 0.00000 -0.00255 -0.00255 2.76093 D34 -0.46499 0.00001 0.00000 -0.00204 -0.00204 -0.46703 D35 -3.04879 0.00001 0.00000 0.00158 0.00158 -3.04721 D36 -0.92992 0.00000 0.00000 0.00152 0.00152 -0.92840 D37 1.12962 0.00001 0.00000 0.00155 0.00155 1.13117 D38 0.21536 0.00000 0.00000 0.00084 0.00084 0.21620 D39 2.33423 -0.00001 0.00000 0.00079 0.00079 2.33501 D40 -1.88942 0.00000 0.00000 0.00082 0.00082 -1.88860 D41 -0.30006 0.00001 0.00000 -0.00115 -0.00115 -0.30122 D42 2.90315 0.00001 0.00000 0.00191 0.00191 2.90506 D43 -0.12290 0.00000 0.00000 0.00121 0.00121 -0.12168 D44 0.00032 0.00000 0.00000 -0.00009 -0.00009 0.00023 D45 3.14050 0.00000 0.00000 0.00007 0.00007 3.14058 D46 -3.13786 0.00000 0.00000 -0.00011 -0.00011 -3.13797 D47 0.00233 0.00000 0.00000 0.00005 0.00005 0.00238 D48 1.71967 0.00000 0.00000 -0.00172 -0.00172 1.71794 D49 -2.42516 0.00000 0.00000 -0.00187 -0.00187 -2.42703 D50 -0.39927 0.00000 0.00000 -0.00178 -0.00179 -0.40105 D51 0.18059 0.00000 0.00000 -0.00122 -0.00122 0.17937 D52 2.31895 0.00000 0.00000 -0.00137 -0.00137 2.31757 D53 -1.93834 0.00000 0.00000 -0.00129 -0.00129 -1.93963 D54 -2.98442 0.00000 0.00000 -0.00181 -0.00181 -2.98623 D55 -0.84606 0.00000 0.00000 -0.00196 -0.00196 -0.84803 D56 1.17983 0.00000 0.00000 -0.00187 -0.00187 1.17796 D57 -1.38242 0.00000 0.00000 -0.00118 -0.00118 -1.38360 D58 0.75594 0.00000 0.00000 -0.00133 -0.00133 0.75461 D59 2.78183 0.00000 0.00000 -0.00124 -0.00124 2.78059 D60 -0.35052 0.00000 0.00000 0.00048 0.00048 -0.35004 D61 -2.46469 0.00000 0.00000 0.00054 0.00054 -2.46415 D62 1.75315 0.00000 0.00000 0.00058 0.00058 1.75374 D63 1.04142 0.00000 0.00000 0.00092 0.00092 1.04234 D64 3.13993 0.00000 0.00000 0.00097 0.00097 3.14090 D65 -1.05077 0.00000 0.00000 0.00098 0.00098 -1.04980 D66 -1.07988 0.00000 0.00000 0.00106 0.00106 -1.07882 D67 1.01862 0.00000 0.00000 0.00111 0.00111 1.01973 D68 3.11111 0.00000 0.00000 0.00112 0.00112 3.11223 D69 3.12724 0.00001 0.00000 0.00121 0.00121 3.12845 D70 -1.05744 0.00001 0.00000 0.00126 0.00126 -1.05618 D71 1.03505 0.00001 0.00000 0.00127 0.00127 1.03631 D72 -0.62491 0.00000 0.00000 0.00088 0.00088 -0.62404 D73 1.53993 0.00000 0.00000 0.00068 0.00068 1.54061 D74 -2.64120 -0.00001 0.00000 0.00053 0.00053 -2.64066 D75 0.36931 -0.00001 0.00000 0.00148 0.00148 0.37079 D76 -1.77730 -0.00001 0.00000 0.00146 0.00146 -1.77585 D77 2.40372 -0.00001 0.00000 0.00159 0.00159 2.40531 D78 0.48681 0.00000 0.00000 -0.00069 -0.00069 0.48612 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006563 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-9.774745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141196 0.064518 0.090448 2 6 0 -0.065981 0.014068 1.621500 3 6 0 1.252256 -0.008821 2.257665 4 6 0 2.469243 0.008922 1.535099 5 6 0 3.691251 -0.013934 2.174336 6 6 0 3.798333 -0.057589 3.605548 7 8 0 4.964911 -0.081068 4.155689 8 6 0 2.557365 -0.076062 4.326669 9 6 0 1.344659 -0.052197 3.668190 10 1 0 0.414810 -0.067678 4.230748 11 1 0 2.581867 -0.112713 5.411988 12 1 0 4.620256 0.000743 1.609700 13 1 0 2.451601 0.042288 0.447326 14 8 0 -1.122328 -0.005167 2.259821 15 1 0 -1.194161 0.081138 -0.200122 16 1 0 0.357242 0.957128 -0.307012 17 1 0 0.344674 -0.807469 -0.364398 18 6 0 5.221308 -0.045744 6.206123 19 6 0 6.719572 0.048548 6.076609 20 6 0 7.237573 1.480279 6.218723 21 1 0 6.958384 1.875876 7.200736 22 1 0 8.329749 1.519245 6.121058 23 1 0 6.804611 2.122174 5.442174 24 1 0 7.175451 -0.596411 6.833481 25 1 0 6.981593 -0.353942 5.091429 26 1 0 4.602504 0.833568 6.216449 27 1 0 4.736094 -1.004359 6.269352 28 35 0 5.058197 0.066088 8.697273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533728 0.000000 3 C 2.577579 1.463891 0.000000 4 C 2.984041 2.536701 1.415442 0.000000 5 C 4.363071 3.797789 2.440423 1.379293 0.000000 6 C 5.281167 4.344479 2.881263 2.461232 1.435877 7 O 6.528377 5.633918 4.170315 3.619938 2.356370 8 C 5.024695 3.769351 2.447164 2.794254 2.433536 9 C 3.875774 2.486611 1.414214 2.412158 2.782006 10 H 4.179557 2.654433 2.144257 3.390146 3.868693 11 H 5.980407 4.625469 3.424677 3.880432 3.423869 12 H 4.998361 4.686270 3.429778 2.152321 1.087235 13 H 2.617336 2.778074 2.172180 1.088427 2.126607 14 O 2.381943 1.234379 2.374587 3.663988 4.814345 15 H 1.092447 2.143734 3.468971 4.054224 5.432709 16 H 1.096890 2.188067 2.882997 2.958549 4.267981 17 H 1.096958 2.188002 2.887344 2.964520 4.274862 18 C 8.134499 6.998412 5.598666 5.421745 4.312470 19 C 9.105192 8.117445 6.669271 6.220304 4.939876 20 C 9.695688 8.753635 7.330172 6.843844 5.582665 21 H 10.209860 9.161654 7.781127 7.465745 6.285718 22 H 10.499591 9.643644 8.206809 7.593262 6.280361 23 H 9.006617 8.139206 6.746175 6.206970 4.993469 24 H 9.971893 8.942917 7.507836 7.112501 5.846928 25 H 8.713153 7.864104 6.401143 5.756775 4.410373 26 H 7.786014 6.601506 5.254118 5.210172 4.229341 27 H 7.944137 6.760151 5.405725 5.345887 4.340714 28 Br 10.055402 8.736502 7.480599 7.615950 6.665107 6 7 8 9 10 6 C 0.000000 7 O 1.290004 0.000000 8 C 1.435395 2.413615 0.000000 9 C 2.454480 3.653042 1.380152 0.000000 10 H 3.440815 4.550740 2.144718 1.086890 0.000000 11 H 2.178544 2.694102 1.086214 2.138966 2.468500 12 H 2.159253 2.570514 3.412234 3.869073 4.955840 13 H 3.434826 4.481507 3.882589 3.407083 4.298243 14 O 5.101630 6.376092 4.221021 2.841080 2.500250 15 H 6.279121 7.545433 5.881368 4.628954 4.716306 16 H 5.308378 6.498012 5.232496 4.218526 4.652398 17 H 5.315125 6.504263 5.238041 4.222816 4.654845 18 C 2.964454 2.066704 3.260346 4.633525 5.196635 19 C 3.827668 2.604913 4.516834 5.890698 6.570444 20 C 4.584985 3.443676 5.282652 6.601525 7.273122 21 H 5.162324 4.132297 5.607075 6.907261 7.444232 22 H 5.417373 4.212579 6.251821 7.568189 8.290830 23 H 4.142736 3.145443 4.910773 6.138891 6.862402 24 H 4.702638 3.510361 5.280302 6.656829 7.263611 25 H 3.525452 2.239883 4.498430 5.821657 6.629130 26 H 2.873614 2.283557 2.929384 4.229865 4.721444 27 H 2.978527 2.317843 3.063105 4.378868 4.868960 28 Br 5.246734 4.544925 5.037514 6.252682 6.444283 11 12 13 14 15 11 H 0.000000 12 H 4.315704 0.000000 13 H 4.968789 2.460875 0.000000 14 O 4.865057 5.779270 4.007537 0.000000 15 H 6.766959 6.090103 3.703009 2.462505 0.000000 16 H 6.229002 4.770927 2.406719 3.115087 1.784834 17 H 6.233326 4.778166 2.412493 3.111641 1.784551 18 C 2.757134 4.635788 6.390835 7.471055 9.067210 19 C 4.193844 4.935858 7.064308 8.721591 10.100771 20 C 4.986386 5.502951 7.634289 9.368425 10.688933 21 H 5.129133 6.343710 8.323562 9.656545 11.156064 22 H 6.016994 6.034778 8.302125 10.323504 11.520865 23 H 4.777781 4.894868 6.944288 8.802800 9.999083 24 H 4.832765 5.845811 7.969045 9.493211 10.953586 25 H 4.417979 4.221866 6.499656 8.591460 9.748474 26 H 2.371831 4.681459 6.207680 7.009428 8.679853 27 H 2.484109 4.768230 6.341165 7.169088 8.843094 28 Br 4.117922 7.101391 8.651967 8.924390 10.874550 16 17 18 19 20 16 H 0.000000 17 H 1.765574 0.000000 18 C 8.190593 8.217879 0.000000 19 C 9.058442 9.102674 1.506804 0.000000 20 C 9.497255 9.802210 2.528681 1.529175 0.000000 21 H 10.039196 10.400613 2.774764 2.158662 1.094894 22 H 10.256556 10.546856 3.481212 2.181192 1.097227 23 H 8.716595 9.166781 2.791116 2.170176 1.096592 24 H 9.994403 9.925398 2.124967 1.093916 2.166662 25 H 8.645467 8.603513 2.106213 1.096008 2.168106 26 H 7.784154 8.008100 1.075274 2.262253 2.713269 27 H 8.140659 7.958013 1.076278 2.253874 3.526101 28 Br 10.196571 10.251550 2.498988 3.102959 3.590658 21 22 23 24 25 21 H 0.000000 22 H 1.781441 0.000000 23 H 1.782371 1.774952 0.000000 24 H 2.508824 2.513156 3.076355 0.000000 25 H 3.069496 2.527151 2.507088 1.769497 0.000000 26 H 2.757789 3.790991 2.666323 3.007594 2.887199 27 H 3.755237 4.393738 3.839035 2.536755 2.617789 28 Br 3.020872 4.410397 4.227661 2.897479 4.108283 26 27 28 26 H 0.000000 27 H 1.843535 0.000000 28 Br 2.636507 2.672902 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.038419 0.111275 0.135862 2 6 0 -4.800126 -0.793602 0.148124 3 6 0 -3.479854 -0.175931 0.012699 4 6 0 -3.280236 1.217664 -0.134005 5 6 0 -2.017820 1.759105 -0.258892 6 6 0 -0.837140 0.942026 -0.247908 7 8 0 0.321137 1.496298 -0.371546 8 6 0 -1.052922 -0.469266 -0.099415 9 6 0 -2.324473 -0.991380 0.024587 10 1 0 -2.468893 -2.062933 0.135248 11 1 0 -0.193203 -1.133061 -0.088501 12 1 0 -1.875573 2.831215 -0.370355 13 1 0 -4.137677 1.887920 -0.149032 14 8 0 -4.964843 -2.010637 0.272167 15 1 0 -6.923554 -0.518326 0.252398 16 1 0 -6.007604 0.845319 0.950355 17 1 0 -6.116288 0.672584 -0.803385 18 6 0 2.080237 0.416269 -0.269709 19 6 0 2.920435 1.664907 -0.343388 20 6 0 3.401008 2.137465 1.029242 21 1 0 4.003840 1.352461 1.497381 22 1 0 4.009998 3.046354 0.945819 23 1 0 2.545340 2.360996 1.677608 24 1 0 3.775025 1.471031 -0.998171 25 1 0 2.304167 2.437858 -0.816669 26 1 0 1.728792 0.031059 0.670671 27 1 0 1.795213 -0.106029 -1.166559 28 35 0 3.922455 -1.254655 -0.026427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636322 0.1546589 0.1373787 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3472813921 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000024 -0.000035 Ang= 0.01 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) = -3149.80945607 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001930 -0.000007961 0.000001357 2 6 -0.000004896 0.000006339 0.000001837 3 6 0.000000805 -0.000016148 0.000003607 4 6 -0.000000432 0.000007567 -0.000000509 5 6 -0.000000651 -0.000001894 0.000000095 6 6 -0.000021194 0.000023036 0.000020714 7 8 -0.000010769 -0.000036256 -0.000016440 8 6 0.000006072 -0.000001211 0.000002206 9 6 -0.000001644 0.000008037 -0.000002599 10 1 0.000000281 -0.000001510 0.000001550 11 1 -0.000001936 -0.000002234 -0.000000558 12 1 -0.000000862 -0.000001100 -0.000000028 13 1 -0.000001264 0.000000131 0.000000963 14 8 0.000001662 0.000005506 0.000001640 15 1 -0.000001804 -0.000001867 0.000001950 16 1 -0.000006136 0.000004064 0.000002538 17 1 0.000002247 0.000004253 0.000000510 18 6 0.000001939 0.000006028 -0.000000061 19 6 -0.000037759 0.000003999 0.000002940 20 6 0.000007004 -0.000001821 0.000002777 21 1 0.000002507 -0.000000754 0.000000022 22 1 -0.000000052 -0.000001450 -0.000005512 23 1 -0.000000868 -0.000000396 -0.000000527 24 1 -0.000008966 -0.000000282 -0.000002461 25 1 0.000071816 0.000006865 -0.000005716 26 1 0.000005519 0.000002181 -0.000008249 27 1 0.000001784 0.000001385 -0.000006464 28 35 -0.000000473 -0.000004505 0.000004421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071816 RMS 0.000011419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034228 RMS 0.000006128 Search for a saddle point. Step number 36 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00809 0.00091 0.00225 0.00352 0.00812 Eigenvalues --- 0.01241 0.01642 0.01754 0.01929 0.01953 Eigenvalues --- 0.02063 0.02082 0.02131 0.02170 0.02661 Eigenvalues --- 0.02982 0.03465 0.03523 0.03806 0.04340 Eigenvalues --- 0.04689 0.05425 0.05718 0.05723 0.06100 Eigenvalues --- 0.06954 0.07181 0.07243 0.08062 0.08362 Eigenvalues --- 0.09054 0.09882 0.12379 0.14141 0.15996 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16106 0.16167 0.20124 Eigenvalues --- 0.22000 0.22916 0.23983 0.24790 0.24996 Eigenvalues --- 0.25000 0.25020 0.25031 0.28583 0.29096 Eigenvalues --- 0.32360 0.34020 0.34026 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36503 0.36666 0.36668 0.38202 Eigenvalues --- 0.39029 0.42194 0.42451 0.46698 0.49171 Eigenvalues --- 0.69922 0.76835 0.89210 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 -0.47965 0.40777 -0.23375 -0.22147 -0.21461 D54 D56 D55 R30 A32 1 0.19353 0.18668 0.17440 -0.16269 0.14809 RFO step: Lambda0=7.211575500D-09 Lambda=-1.30535890D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105446 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 0.00000 0.00000 0.00000 2.89833 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07282 0.00000 0.00000 0.00002 0.00002 2.07284 R4 2.07295 0.00000 0.00000 -0.00001 -0.00001 2.07293 R5 2.76635 0.00000 0.00000 0.00000 0.00000 2.76635 R6 2.33264 0.00000 0.00000 0.00000 0.00000 2.33264 R7 2.67480 0.00000 0.00000 0.00000 0.00000 2.67480 R8 2.67248 0.00000 0.00000 0.00000 0.00000 2.67248 R9 2.60649 0.00000 0.00000 0.00000 0.00000 2.60648 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71341 0.00000 0.00000 0.00001 0.00001 2.71342 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43775 0.00001 0.00000 -0.00001 -0.00001 2.43774 R14 2.71250 0.00000 0.00000 0.00001 0.00001 2.71252 R15 3.90550 -0.00002 0.00000 0.00028 0.00028 3.90578 R16 4.23277 0.00003 0.00000 0.00161 0.00161 4.23437 R17 2.60811 0.00000 0.00000 0.00000 0.00000 2.60811 R18 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R19 2.05392 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.84745 -0.00001 0.00000 -0.00001 -0.00001 2.84744 R21 2.03197 0.00000 0.00000 -0.00002 -0.00002 2.03196 R22 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R23 4.72240 0.00000 0.00000 -0.00043 -0.00043 4.72198 R24 2.88972 0.00000 0.00000 -0.00001 -0.00001 2.88972 R25 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06719 R26 2.07115 0.00002 0.00000 0.00006 0.00006 2.07122 R27 2.06905 0.00000 0.00000 0.00001 0.00001 2.06906 R28 2.07346 0.00000 0.00000 0.00000 0.00000 2.07345 R29 2.07226 0.00000 0.00000 -0.00001 -0.00001 2.07225 R30 5.47544 0.00000 0.00000 -0.00139 -0.00139 5.47405 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94572 0.00000 0.00000 -0.00009 -0.00009 1.94563 A3 1.94556 0.00000 0.00000 0.00009 0.00009 1.94565 A4 1.90628 0.00000 0.00000 -0.00005 -0.00005 1.90624 A5 1.90575 0.00000 0.00000 0.00005 0.00005 1.90579 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 A8 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 A9 2.14797 0.00000 0.00000 0.00000 0.00000 2.14797 A10 2.15580 0.00000 0.00000 0.00001 0.00001 2.15581 A11 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A14 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A15 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 A16 2.12766 0.00000 0.00000 0.00001 0.00001 2.12767 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04242 0.00000 0.00000 -0.00001 -0.00001 2.04241 A19 2.08642 -0.00001 0.00000 0.00000 0.00000 2.08641 A20 2.02269 0.00000 0.00000 -0.00001 -0.00001 2.02268 A21 2.17408 0.00001 0.00000 0.00002 0.00002 2.17409 A22 2.13529 -0.00003 0.00000 -0.00010 -0.00010 2.13519 A23 1.01915 0.00000 0.00000 -0.00015 -0.00015 1.01900 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A25 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 A26 2.09107 0.00000 0.00000 -0.00001 -0.00001 2.09106 A27 2.13389 0.00000 0.00000 0.00001 0.00001 2.13389 A28 2.04966 0.00000 0.00000 -0.00001 -0.00001 2.04966 A29 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A30 1.60996 0.00001 0.00000 0.00003 0.00003 1.60998 A31 1.52289 -0.00001 0.00000 -0.00023 -0.00023 1.52266 A32 1.55793 -0.00001 0.00000 -0.00011 -0.00011 1.55782 A33 2.11984 0.00000 0.00000 -0.00005 -0.00005 2.11979 A34 2.10489 0.00000 0.00000 0.00001 0.00001 2.10490 A35 1.71912 0.00000 0.00000 0.00002 0.00002 1.71914 A36 2.05822 0.00000 0.00000 0.00003 0.00003 2.05825 A37 1.48697 0.00000 0.00000 0.00000 0.00000 1.48697 A38 1.52265 0.00000 0.00000 0.00029 0.00029 1.52294 A39 1.96864 0.00000 0.00000 -0.00011 -0.00011 1.96852 A40 1.89443 -0.00001 0.00000 -0.00003 -0.00003 1.89440 A41 1.86711 0.00001 0.00000 0.00031 0.00031 1.86741 A42 1.92468 0.00000 0.00000 -0.00006 -0.00006 1.92462 A43 1.92451 -0.00001 0.00000 -0.00002 -0.00002 1.92449 A44 1.88156 0.00000 0.00000 -0.00006 -0.00006 1.88150 A45 1.91268 0.00000 0.00000 0.00002 0.00002 1.91271 A46 1.94138 0.00000 0.00000 0.00001 0.00001 1.94139 A47 1.92676 0.00000 0.00000 -0.00006 -0.00006 1.92671 A48 1.89739 0.00000 0.00000 0.00000 0.00000 1.89740 A49 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A50 1.88513 0.00000 0.00000 0.00002 0.00002 1.88516 A51 1.57653 0.00001 0.00000 0.00050 0.00050 1.57703 A52 1.68659 -0.00002 0.00000 -0.00069 -0.00069 1.68590 A53 0.79658 0.00000 0.00000 0.00017 0.00017 0.79675 A54 3.15444 -0.00003 0.00000 -0.00025 -0.00025 3.15419 A55 3.32908 0.00001 0.00000 0.00005 0.00005 3.32913 A56 3.01978 0.00001 0.00000 0.00078 0.00078 3.02055 A57 3.10154 0.00000 0.00000 -0.00025 -0.00025 3.10129 D1 -3.13630 0.00000 0.00000 -0.00095 -0.00095 -3.13725 D2 0.00513 0.00000 0.00000 -0.00099 -0.00099 0.00414 D3 -1.03915 -0.00001 0.00000 -0.00106 -0.00106 -1.04021 D4 2.10229 0.00000 0.00000 -0.00110 -0.00110 2.10118 D5 1.05049 -0.00001 0.00000 -0.00106 -0.00106 1.04943 D6 -2.09126 0.00000 0.00000 -0.00111 -0.00111 -2.09237 D7 -0.00355 0.00000 0.00000 0.00013 0.00013 -0.00342 D8 3.13905 0.00000 0.00000 0.00003 0.00003 3.13908 D9 3.13821 0.00000 0.00000 0.00018 0.00018 3.13838 D10 -0.00238 0.00000 0.00000 0.00009 0.00009 -0.00230 D11 -3.14145 0.00000 0.00000 0.00007 0.00007 -3.14138 D12 0.00109 0.00000 0.00000 -0.00003 -0.00003 0.00106 D13 -0.00084 0.00000 0.00000 0.00016 0.00016 -0.00068 D14 -3.14148 0.00000 0.00000 0.00006 0.00006 -3.14142 D15 3.14111 0.00000 0.00000 -0.00010 -0.00010 3.14100 D16 0.00073 0.00000 0.00000 0.00008 0.00008 0.00081 D17 0.00045 0.00000 0.00000 -0.00019 -0.00019 0.00026 D18 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D19 0.00055 0.00000 0.00000 -0.00005 -0.00005 0.00050 D20 -3.14079 0.00000 0.00000 -0.00011 -0.00011 -3.14091 D21 3.14121 0.00000 0.00000 0.00005 0.00005 3.14126 D22 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D23 3.13849 0.00000 0.00000 -0.00012 -0.00012 3.13837 D24 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D25 -0.00334 0.00000 0.00000 -0.00006 -0.00006 -0.00340 D26 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D27 3.08519 0.00000 0.00000 -0.00095 -0.00095 3.08424 D28 -0.05994 -0.00001 0.00000 -0.00104 -0.00104 -0.06099 D29 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D30 3.13770 0.00000 0.00000 -0.00009 -0.00009 3.13761 D31 -3.13869 0.00000 0.00000 0.00010 0.00010 -3.13859 D32 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00046 D33 2.76093 0.00001 0.00000 -0.00150 -0.00150 2.75942 D34 -0.46703 0.00001 0.00000 -0.00107 -0.00107 -0.46811 D35 -3.04721 0.00001 0.00000 0.00129 0.00129 -3.04593 D36 -0.92840 0.00000 0.00000 0.00123 0.00123 -0.92717 D37 1.13117 0.00001 0.00000 0.00128 0.00128 1.13245 D38 0.21620 0.00000 0.00000 0.00051 0.00051 0.21671 D39 2.33501 -0.00001 0.00000 0.00045 0.00045 2.33547 D40 -1.88860 0.00000 0.00000 0.00050 0.00050 -1.88810 D41 -0.30122 0.00001 0.00000 -0.00068 -0.00068 -0.30190 D42 2.90506 0.00001 0.00000 0.00152 0.00152 2.90658 D43 -0.12168 0.00000 0.00000 0.00078 0.00078 -0.12090 D44 0.00023 0.00000 0.00000 0.00011 0.00011 0.00034 D45 3.14058 0.00000 0.00000 -0.00008 -0.00008 3.14050 D46 -3.13797 0.00000 0.00000 0.00021 0.00021 -3.13776 D47 0.00238 0.00000 0.00000 0.00002 0.00002 0.00240 D48 1.71794 0.00000 0.00000 -0.00103 -0.00103 1.71692 D49 -2.42703 0.00000 0.00000 -0.00120 -0.00120 -2.42824 D50 -0.40105 0.00000 0.00000 -0.00113 -0.00113 -0.40218 D51 0.17937 0.00000 0.00000 -0.00077 -0.00077 0.17860 D52 2.31757 0.00000 0.00000 -0.00095 -0.00095 2.31662 D53 -1.93963 0.00000 0.00000 -0.00088 -0.00088 -1.94051 D54 -2.98623 0.00000 0.00000 -0.00114 -0.00114 -2.98737 D55 -0.84803 0.00000 0.00000 -0.00131 -0.00131 -0.84934 D56 1.17796 0.00000 0.00000 -0.00124 -0.00124 1.17672 D57 -1.38360 0.00000 0.00000 -0.00078 -0.00078 -1.38437 D58 0.75461 0.00000 0.00000 -0.00095 -0.00095 0.75366 D59 2.78059 0.00000 0.00000 -0.00088 -0.00088 2.77971 D60 -0.35004 0.00000 0.00000 0.00034 0.00034 -0.34971 D61 -2.46415 0.00000 0.00000 0.00039 0.00039 -2.46376 D62 1.75374 0.00000 0.00000 0.00039 0.00039 1.75413 D63 1.04234 0.00000 0.00000 0.00054 0.00054 1.04289 D64 3.14090 0.00000 0.00000 0.00057 0.00057 3.14147 D65 -1.04980 0.00000 0.00000 0.00057 0.00057 -1.04923 D66 -1.07882 0.00000 0.00000 0.00071 0.00071 -1.07811 D67 1.01973 0.00000 0.00000 0.00074 0.00074 1.02047 D68 3.11223 0.00000 0.00000 0.00073 0.00073 3.11296 D69 3.12845 0.00001 0.00000 0.00084 0.00084 3.12929 D70 -1.05618 0.00001 0.00000 0.00087 0.00087 -1.05531 D71 1.03631 0.00001 0.00000 0.00086 0.00086 1.03718 D72 -0.62404 0.00000 0.00000 0.00061 0.00061 -0.62343 D73 1.54061 0.00000 0.00000 0.00041 0.00041 1.54101 D74 -2.64066 -0.00001 0.00000 0.00030 0.00030 -2.64036 D75 0.37079 -0.00001 0.00000 0.00089 0.00089 0.37168 D76 -1.77585 -0.00001 0.00000 0.00085 0.00085 -1.77500 D77 2.40531 -0.00001 0.00000 0.00097 0.00097 2.40629 D78 0.48612 0.00000 0.00000 -0.00049 -0.00049 0.48563 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-6.166649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140905 0.065418 0.090606 2 6 0 -0.065724 0.014623 1.621651 3 6 0 1.252494 -0.008741 2.257833 4 6 0 2.469506 0.008992 1.535303 5 6 0 3.691489 -0.014401 2.174563 6 6 0 3.798538 -0.058572 3.605769 7 8 0 4.965096 -0.082681 4.155910 8 6 0 2.557539 -0.076925 4.326851 9 6 0 1.344856 -0.052484 3.668350 10 1 0 0.414988 -0.067957 4.230877 11 1 0 2.581987 -0.114039 5.412155 12 1 0 4.620513 0.000168 1.609955 13 1 0 2.451898 0.042687 0.447541 14 8 0 -1.122088 -0.004424 2.259952 15 1 0 -1.193867 0.081391 -0.200010 16 1 0 0.356868 0.958565 -0.306505 17 1 0 0.345658 -0.806019 -0.364535 18 6 0 5.221353 -0.046474 6.206495 19 6 0 6.719576 0.048506 6.077089 20 6 0 7.236560 1.480787 6.217323 21 1 0 6.957417 1.877371 7.198958 22 1 0 8.328669 1.520461 6.119219 23 1 0 6.802812 2.121387 5.440151 24 1 0 7.175673 -0.595003 6.835053 25 1 0 6.982329 -0.355251 5.092584 26 1 0 4.602148 0.832553 6.216203 27 1 0 4.736582 -1.005300 6.269930 28 35 0 5.057873 0.066791 8.697330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.577582 1.463890 0.000000 4 C 2.984054 2.536707 1.415444 0.000000 5 C 4.363083 3.797790 2.440423 1.379291 0.000000 6 C 5.281188 4.344491 2.881277 2.461243 1.435883 7 O 6.528390 5.633923 4.170321 3.619938 2.356368 8 C 5.024702 3.769350 2.447167 2.794257 2.433535 9 C 3.875775 2.486607 1.414214 2.412157 2.782002 10 H 4.179551 2.654423 2.144254 3.390145 3.868689 11 H 5.980403 4.625457 3.424673 3.880434 3.423875 12 H 4.998378 4.686274 3.429778 2.152320 1.087235 13 H 2.617355 2.778083 2.172181 1.088426 2.126606 14 O 2.381944 1.234380 2.374586 3.663992 4.814344 15 H 1.092448 2.143737 3.468976 4.054239 5.432723 16 H 1.096898 2.188011 2.883341 2.959254 4.268731 17 H 1.096950 2.188064 2.887008 2.963842 4.274139 18 C 8.134520 6.998408 5.598678 5.421786 4.312538 19 C 9.105189 8.117412 6.669256 6.220327 4.939937 20 C 9.693653 8.751754 7.328390 6.841951 5.580952 21 H 10.207742 9.159732 7.779350 7.463857 6.284077 22 H 10.497381 9.641655 8.204938 7.591219 6.278499 23 H 9.003324 8.136104 6.743191 6.203837 4.990590 24 H 9.972764 8.943659 7.508575 7.113379 5.847803 25 H 8.714196 7.865065 6.402101 5.757820 4.411423 26 H 7.785113 6.600602 5.253252 5.209341 4.228650 27 H 7.944832 6.760835 5.406378 5.346505 4.341213 28 Br 10.054998 8.736087 7.480224 7.615617 6.664840 6 7 8 9 10 6 C 0.000000 7 O 1.289998 0.000000 8 C 1.435401 2.413625 0.000000 9 C 2.454488 3.653049 1.380152 0.000000 10 H 3.440823 4.550749 2.144718 1.086890 0.000000 11 H 2.178555 2.694131 1.086213 2.138957 2.468487 12 H 2.159251 2.570503 3.412232 3.869068 4.955836 13 H 3.434836 4.481505 3.882591 3.407082 4.298241 14 O 5.101638 6.376095 4.221016 2.841075 2.500236 15 H 6.279144 7.545448 5.881375 4.628957 4.716299 16 H 5.309006 6.498700 5.232894 4.218745 4.652414 17 H 5.314543 6.503603 5.237661 4.222602 4.654820 18 C 2.964511 2.066852 3.260352 4.633513 5.196602 19 C 3.827708 2.605060 4.516815 5.890657 6.570380 20 C 4.583649 3.442877 5.281438 6.600027 7.271755 21 H 5.161143 4.131741 5.605997 6.905822 7.442928 22 H 5.415982 4.211682 6.250614 7.566674 8.289467 23 H 4.140391 3.143945 4.908601 6.136308 6.860020 24 H 4.703305 3.510973 5.280781 6.657384 7.264047 25 H 3.526353 2.240733 4.499176 5.822475 6.629861 26 H 2.873023 2.283460 2.928690 4.229042 4.720672 27 H 2.978922 2.317871 3.063603 4.379484 4.869551 28 Br 5.246488 4.544826 5.037203 6.252309 6.443892 11 12 13 14 15 11 H 0.000000 12 H 4.315710 0.000000 13 H 4.968790 2.460875 0.000000 14 O 4.865035 5.779272 4.007546 0.000000 15 H 6.766953 6.090122 3.703029 2.462504 0.000000 16 H 6.229342 4.771794 2.407606 3.114700 1.784812 17 H 6.232989 4.777335 2.411641 3.112035 1.784573 18 C 2.757135 4.635877 6.390883 7.471024 9.067232 19 C 4.193829 4.935958 7.064341 8.721527 10.100774 20 C 4.985660 5.501252 7.632267 9.366623 10.687028 21 H 5.128622 6.342078 8.321502 9.654705 11.154088 22 H 6.016301 6.032840 8.299890 10.321629 11.518779 23 H 4.776325 4.892075 6.941009 8.799817 9.995993 24 H 4.833002 5.846770 7.970007 9.493849 10.954397 25 H 4.418520 4.222938 6.500738 8.592349 9.749481 26 H 2.371408 4.680889 6.206845 7.008518 8.679045 27 H 2.484432 4.768627 6.341788 7.169776 8.843712 28 Br 4.117656 7.101169 8.651631 8.923947 10.874149 16 17 18 19 20 16 H 0.000000 17 H 1.765573 0.000000 18 C 8.191000 8.217526 0.000000 19 C 9.058837 9.102283 1.506798 0.000000 20 C 9.495431 9.799738 2.528577 1.529172 0.000000 21 H 10.037102 10.398190 2.774902 2.158681 1.094900 22 H 10.254524 10.544194 3.481138 2.181194 1.097225 23 H 8.713576 9.162910 2.790684 2.170128 1.096586 24 H 9.995575 9.926112 2.124932 1.093910 2.166611 25 H 8.647139 8.603996 2.106461 1.096042 2.168111 26 H 7.783572 8.006793 1.075266 2.262208 2.712994 27 H 8.141754 7.958395 1.076277 2.253877 3.526086 28 Br 10.196262 10.251057 2.498763 3.102782 3.591169 21 22 23 24 25 21 H 0.000000 22 H 1.781447 0.000000 23 H 1.782371 1.774960 0.000000 24 H 2.508525 2.513366 3.076289 0.000000 25 H 3.069533 2.526837 2.507342 1.769480 0.000000 26 H 2.757670 3.790724 2.665760 3.007312 2.887674 27 H 3.755661 4.393777 3.838491 2.537099 2.617649 28 Br 3.021851 4.411113 4.227930 2.896743 4.108022 26 27 28 26 H 0.000000 27 H 1.843546 0.000000 28 Br 2.636298 2.672991 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.038131 0.111175 0.136689 2 6 0 -4.799824 -0.793695 0.148374 3 6 0 -3.479601 -0.175992 0.012634 4 6 0 -3.280019 1.217647 -0.133722 5 6 0 -2.017650 1.759098 -0.259004 6 6 0 -0.836966 0.942006 -0.248745 7 8 0 0.321247 1.496289 -0.372866 8 6 0 -1.052712 -0.469324 -0.100493 9 6 0 -2.324217 -0.991445 0.023948 10 1 0 -2.468611 -2.063030 0.134342 11 1 0 -0.193014 -1.133155 -0.090208 12 1 0 -1.875434 2.831231 -0.370300 13 1 0 -4.137459 1.887914 -0.148250 14 8 0 -4.964491 -2.010750 0.272292 15 1 0 -6.923283 -0.518549 0.252420 16 1 0 -6.007483 0.844339 0.951991 17 1 0 -6.115813 0.673502 -0.801956 18 6 0 2.080467 0.416231 -0.270416 19 6 0 2.920673 1.664915 -0.343084 20 6 0 3.399141 2.137599 1.030235 21 1 0 4.001785 1.352892 1.499128 22 1 0 4.007716 3.046847 0.947734 23 1 0 2.542444 2.360552 1.677433 24 1 0 3.776305 1.470905 -0.996454 25 1 0 2.305304 2.437953 -0.817470 26 1 0 1.728305 0.030804 0.669598 27 1 0 1.795901 -0.105661 -1.167647 28 35 0 3.922352 -1.254576 -0.026122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0634877 0.1546768 0.1373949 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3679392531 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000015 -0.000017 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) = -3149.80945617 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001637 -0.000004311 0.000001945 2 6 -0.000002545 0.000005886 0.000001614 3 6 -0.000000465 0.000000695 0.000002688 4 6 -0.000000245 -0.000005744 -0.000000501 5 6 -0.000001766 0.000001329 -0.000000597 6 6 -0.000015012 0.000015593 0.000019618 7 8 -0.000004131 -0.000035181 -0.000020130 8 6 0.000004723 0.000001691 0.000001644 9 6 -0.000001207 -0.000007425 -0.000002022 10 1 0.000000514 0.000000997 0.000001696 11 1 -0.000001322 0.000001003 0.000000033 12 1 -0.000000815 0.000001521 -0.000000228 13 1 -0.000001641 0.000001735 0.000000219 14 8 -0.000000162 0.000003884 0.000001824 15 1 -0.000001869 -0.000001322 0.000002202 16 1 -0.000004517 0.000002635 0.000002258 17 1 0.000001234 0.000002580 0.000000744 18 6 0.000000727 0.000008375 0.000003954 19 6 -0.000016478 -0.000000377 -0.000004355 20 6 0.000007815 -0.000000673 0.000001381 21 1 0.000000738 -0.000001156 -0.000002241 22 1 0.000001391 0.000000370 -0.000002216 23 1 0.000001605 0.000000649 -0.000002039 24 1 -0.000006037 -0.000006106 -0.000005807 25 1 0.000039203 0.000016738 0.000004043 26 1 0.000002915 0.000001303 -0.000009019 27 1 0.000001007 0.000000762 -0.000001920 28 35 -0.000002023 -0.000005451 0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039203 RMS 0.000007990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025188 RMS 0.000004485 Search for a saddle point. Step number 37 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00874 0.00106 0.00256 0.00349 0.00686 Eigenvalues --- 0.01240 0.01642 0.01754 0.01929 0.01954 Eigenvalues --- 0.02068 0.02082 0.02131 0.02170 0.02536 Eigenvalues --- 0.02985 0.03434 0.03519 0.03662 0.04223 Eigenvalues --- 0.04641 0.05426 0.05718 0.05723 0.06031 Eigenvalues --- 0.06954 0.07167 0.07245 0.08061 0.08349 Eigenvalues --- 0.08928 0.09812 0.12368 0.14078 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16106 0.16169 0.20051 Eigenvalues --- 0.22000 0.22916 0.23983 0.24788 0.24995 Eigenvalues --- 0.25000 0.25020 0.25030 0.28583 0.29096 Eigenvalues --- 0.32360 0.34020 0.34026 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36503 0.36665 0.36668 0.38201 Eigenvalues --- 0.39029 0.42194 0.42451 0.46698 0.49171 Eigenvalues --- 0.69918 0.76741 0.89209 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 -0.49227 0.41183 -0.24046 -0.22611 -0.21754 D54 D56 R30 D55 A32 1 0.19563 0.18705 -0.17439 0.17271 0.14567 RFO step: Lambda0=3.778090499D-09 Lambda=-7.71083421D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070380 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 0.00000 0.00000 0.00000 2.89833 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07284 0.00000 0.00000 0.00001 0.00001 2.07285 R4 2.07293 0.00000 0.00000 -0.00001 -0.00001 2.07292 R5 2.76635 0.00000 0.00000 0.00000 0.00000 2.76635 R6 2.33264 0.00000 0.00000 0.00000 0.00000 2.33264 R7 2.67480 0.00000 0.00000 0.00000 0.00000 2.67480 R8 2.67248 0.00000 0.00000 0.00000 0.00000 2.67248 R9 2.60648 0.00000 0.00000 0.00000 0.00000 2.60648 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71342 0.00000 0.00000 0.00001 0.00001 2.71344 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43774 0.00000 0.00000 -0.00001 -0.00001 2.43773 R14 2.71252 0.00000 0.00000 0.00001 0.00001 2.71252 R15 3.90578 -0.00001 0.00000 0.00025 0.00025 3.90603 R16 4.23437 0.00002 0.00000 0.00118 0.00118 4.23555 R17 2.60811 0.00000 0.00000 0.00000 0.00000 2.60811 R18 2.05265 0.00000 0.00000 0.00000 0.00000 2.05264 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.84744 0.00000 0.00000 0.00001 0.00001 2.84744 R21 2.03196 0.00000 0.00000 -0.00001 -0.00001 2.03195 R22 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R23 4.72198 0.00000 0.00000 -0.00030 -0.00030 4.72168 R24 2.88972 0.00000 0.00000 0.00002 0.00002 2.88973 R25 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R26 2.07122 0.00001 0.00000 0.00003 0.00003 2.07125 R27 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R28 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R29 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R30 5.47405 0.00000 0.00000 -0.00078 -0.00078 5.47327 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94563 0.00000 0.00000 -0.00009 -0.00009 1.94554 A3 1.94565 0.00000 0.00000 0.00009 0.00009 1.94574 A4 1.90624 0.00000 0.00000 -0.00004 -0.00004 1.90620 A5 1.90579 0.00000 0.00000 0.00005 0.00005 1.90584 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06972 A8 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 A9 2.14797 0.00000 0.00000 0.00001 0.00001 2.14798 A10 2.15581 0.00000 0.00000 0.00000 0.00000 2.15581 A11 2.08605 0.00000 0.00000 0.00001 0.00001 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A13 2.12346 0.00000 0.00000 0.00000 0.00000 2.12345 A14 2.09051 0.00000 0.00000 0.00000 0.00000 2.09050 A15 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 A16 2.12767 0.00000 0.00000 0.00001 0.00001 2.12768 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04241 0.00000 0.00000 -0.00001 -0.00001 2.04240 A19 2.08641 0.00000 0.00000 -0.00001 -0.00001 2.08641 A20 2.02268 0.00000 0.00000 -0.00001 -0.00001 2.02266 A21 2.17409 0.00000 0.00000 0.00002 0.00002 2.17411 A22 2.13519 -0.00003 0.00000 -0.00016 -0.00016 2.13503 A23 1.01900 0.00000 0.00000 -0.00012 -0.00012 1.01888 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A25 2.07477 0.00000 0.00000 0.00002 0.00002 2.07479 A26 2.09106 0.00000 0.00000 -0.00002 -0.00002 2.09104 A27 2.13389 0.00000 0.00000 0.00001 0.00001 2.13390 A28 2.04966 0.00000 0.00000 0.00000 0.00000 2.04966 A29 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 A30 1.60998 0.00001 0.00000 0.00009 0.00009 1.61007 A31 1.52266 0.00000 0.00000 -0.00014 -0.00014 1.52251 A32 1.55782 -0.00001 0.00000 -0.00016 -0.00016 1.55766 A33 2.11979 0.00000 0.00000 -0.00005 -0.00005 2.11975 A34 2.10490 0.00000 0.00000 0.00002 0.00002 2.10492 A35 1.71914 0.00000 0.00000 0.00002 0.00002 1.71917 A36 2.05825 0.00000 0.00000 0.00002 0.00002 2.05827 A37 1.48697 0.00000 0.00000 0.00007 0.00007 1.48703 A38 1.52294 0.00000 0.00000 0.00012 0.00012 1.52306 A39 1.96852 0.00000 0.00000 -0.00003 -0.00003 1.96849 A40 1.89440 -0.00001 0.00000 -0.00006 -0.00006 1.89434 A41 1.86741 0.00001 0.00000 0.00021 0.00021 1.86763 A42 1.92462 0.00000 0.00000 -0.00004 -0.00004 1.92459 A43 1.92449 0.00000 0.00000 -0.00004 -0.00004 1.92444 A44 1.88150 0.00000 0.00000 -0.00004 -0.00004 1.88145 A45 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A46 1.94139 0.00000 0.00000 0.00002 0.00002 1.94141 A47 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92669 A48 1.89740 0.00000 0.00000 0.00000 0.00000 1.89740 A49 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A50 1.88516 0.00000 0.00000 0.00000 0.00000 1.88516 A51 1.57703 0.00000 0.00000 0.00027 0.00027 1.57730 A52 1.68590 -0.00001 0.00000 -0.00038 -0.00038 1.68552 A53 0.79675 0.00000 0.00000 0.00009 0.00009 0.79684 A54 3.15419 -0.00002 0.00000 -0.00028 -0.00028 3.15391 A55 3.32913 0.00001 0.00000 0.00011 0.00011 3.32924 A56 3.02055 0.00001 0.00000 0.00071 0.00071 3.02126 A57 3.10129 0.00001 0.00000 -0.00003 -0.00003 3.10126 D1 -3.13725 0.00000 0.00000 -0.00100 -0.00100 -3.13825 D2 0.00414 0.00000 0.00000 -0.00110 -0.00110 0.00304 D3 -1.04021 0.00000 0.00000 -0.00110 -0.00110 -1.04131 D4 2.10118 0.00000 0.00000 -0.00120 -0.00120 2.09998 D5 1.04943 0.00000 0.00000 -0.00111 -0.00111 1.04832 D6 -2.09237 0.00000 0.00000 -0.00121 -0.00121 -2.09357 D7 -0.00342 0.00000 0.00000 0.00010 0.00010 -0.00332 D8 3.13908 0.00000 0.00000 0.00009 0.00009 3.13917 D9 3.13838 0.00000 0.00000 0.00020 0.00020 3.13859 D10 -0.00230 0.00000 0.00000 0.00019 0.00019 -0.00211 D11 -3.14138 0.00000 0.00000 -0.00015 -0.00015 -3.14153 D12 0.00106 0.00000 0.00000 0.00003 0.00003 0.00108 D13 -0.00068 0.00000 0.00000 -0.00014 -0.00014 -0.00081 D14 -3.14142 0.00000 0.00000 0.00004 0.00004 -3.14139 D15 3.14100 0.00000 0.00000 0.00013 0.00013 3.14113 D16 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D17 0.00026 0.00000 0.00000 0.00012 0.00012 0.00038 D18 -3.13993 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D19 0.00050 0.00000 0.00000 0.00010 0.00010 0.00059 D20 -3.14091 0.00000 0.00000 0.00013 0.00013 -3.14078 D21 3.14126 0.00000 0.00000 -0.00008 -0.00008 3.14118 D22 -0.00015 0.00000 0.00000 -0.00004 -0.00004 -0.00019 D23 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D24 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D25 -0.00340 0.00000 0.00000 -0.00003 -0.00003 -0.00344 D26 3.14152 0.00000 0.00000 -0.00006 -0.00006 3.14146 D27 3.08424 0.00000 0.00000 -0.00062 -0.00062 3.08363 D28 -0.06099 -0.00001 0.00000 -0.00059 -0.00059 -0.06158 D29 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D30 3.13761 0.00000 0.00000 0.00002 0.00002 3.13763 D31 -3.13859 0.00000 0.00000 -0.00002 -0.00002 -3.13861 D32 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00047 D33 2.75942 0.00000 0.00000 -0.00074 -0.00074 2.75868 D34 -0.46811 0.00001 0.00000 -0.00023 -0.00023 -0.46834 D35 -3.04593 0.00001 0.00000 0.00090 0.00090 -3.04502 D36 -0.92717 0.00000 0.00000 0.00085 0.00085 -0.92632 D37 1.13245 0.00000 0.00000 0.00089 0.00089 1.13334 D38 0.21671 0.00000 0.00000 0.00019 0.00019 0.21690 D39 2.33547 -0.00001 0.00000 0.00014 0.00014 2.33561 D40 -1.88810 0.00000 0.00000 0.00018 0.00018 -1.88792 D41 -0.30190 0.00000 0.00000 -0.00026 -0.00026 -0.30216 D42 2.90658 0.00001 0.00000 0.00101 0.00101 2.90759 D43 -0.12090 0.00000 0.00000 0.00034 0.00034 -0.12056 D44 0.00034 0.00000 0.00000 -0.00005 -0.00005 0.00029 D45 3.14050 0.00000 0.00000 0.00007 0.00007 3.14057 D46 -3.13776 0.00000 0.00000 -0.00007 -0.00007 -3.13783 D47 0.00240 0.00000 0.00000 0.00005 0.00005 0.00245 D48 1.71692 0.00000 0.00000 -0.00041 -0.00041 1.71651 D49 -2.42824 0.00000 0.00000 -0.00052 -0.00052 -2.42875 D50 -0.40218 0.00000 0.00000 -0.00048 -0.00048 -0.40267 D51 0.17860 0.00000 0.00000 -0.00030 -0.00030 0.17830 D52 2.31662 0.00000 0.00000 -0.00040 -0.00040 2.31622 D53 -1.94051 0.00000 0.00000 -0.00037 -0.00037 -1.94087 D54 -2.98737 0.00000 0.00000 -0.00055 -0.00055 -2.98791 D55 -0.84934 0.00000 0.00000 -0.00065 -0.00065 -0.84999 D56 1.17672 0.00000 0.00000 -0.00062 -0.00062 1.17610 D57 -1.38437 0.00000 0.00000 -0.00038 -0.00038 -1.38476 D58 0.75366 0.00000 0.00000 -0.00049 -0.00049 0.75317 D59 2.77971 0.00000 0.00000 -0.00046 -0.00046 2.77925 D60 -0.34971 0.00000 0.00000 0.00016 0.00016 -0.34954 D61 -2.46376 0.00000 0.00000 0.00020 0.00020 -2.46356 D62 1.75413 0.00000 0.00000 0.00020 0.00020 1.75433 D63 1.04289 0.00000 0.00000 0.00031 0.00031 1.04320 D64 3.14147 0.00000 0.00000 0.00032 0.00032 -3.14139 D65 -1.04923 0.00000 0.00000 0.00033 0.00033 -1.04890 D66 -1.07811 0.00000 0.00000 0.00043 0.00043 -1.07768 D67 1.02047 0.00000 0.00000 0.00044 0.00044 1.02091 D68 3.11296 0.00000 0.00000 0.00045 0.00045 3.11341 D69 3.12929 0.00000 0.00000 0.00053 0.00053 3.12983 D70 -1.05531 0.00000 0.00000 0.00054 0.00054 -1.05477 D71 1.03718 0.00000 0.00000 0.00055 0.00055 1.03773 D72 -0.62343 0.00000 0.00000 0.00032 0.00032 -0.62311 D73 1.54101 0.00000 0.00000 0.00022 0.00022 1.54124 D74 -2.64036 0.00000 0.00000 0.00012 0.00012 -2.64024 D75 0.37168 -0.00001 0.00000 0.00034 0.00034 0.37202 D76 -1.77500 -0.00001 0.00000 0.00027 0.00027 -1.77474 D77 2.40629 -0.00001 0.00000 0.00036 0.00036 2.40665 D78 0.48563 0.00000 0.00000 -0.00024 -0.00024 0.48540 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002318 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-3.666580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140797 0.066106 0.090776 2 6 0 -0.065590 0.015159 1.621814 3 6 0 1.252642 -0.008770 2.257941 4 6 0 2.469632 0.008663 1.535364 5 6 0 3.691629 -0.015089 2.174578 6 6 0 3.798735 -0.059462 3.605780 7 8 0 4.965313 -0.083907 4.155853 8 6 0 2.557751 -0.077591 4.326905 9 6 0 1.345051 -0.052768 3.668447 10 1 0 0.415202 -0.068008 4.231011 11 1 0 2.582207 -0.114823 5.412204 12 1 0 4.620637 -0.000629 1.609940 13 1 0 2.451989 0.042571 0.447608 14 8 0 -1.121942 -0.003420 2.260150 15 1 0 -1.193767 0.081477 -0.199842 16 1 0 0.356370 0.959694 -0.306122 17 1 0 0.346370 -0.804881 -0.364564 18 6 0 5.221412 -0.046927 6.206577 19 6 0 6.719623 0.048624 6.077393 20 6 0 7.235907 1.481260 6.216690 21 1 0 6.956659 1.878314 7.198104 22 1 0 8.327986 1.521440 6.118448 23 1 0 6.801747 2.121153 5.439167 24 1 0 7.175801 -0.594062 6.836004 25 1 0 6.982983 -0.355767 5.093292 26 1 0 4.601879 0.831871 6.215790 27 1 0 4.736996 -1.005923 6.270114 28 35 0 5.057412 0.067125 8.697183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.577573 1.463887 0.000000 4 C 2.984036 2.536703 1.415445 0.000000 5 C 4.363062 3.797783 2.440419 1.379288 0.000000 6 C 5.281187 4.344502 2.881290 2.461256 1.435890 7 O 6.528377 5.633928 4.170329 3.619939 2.356365 8 C 5.024699 3.769355 2.447173 2.794263 2.433536 9 C 3.875771 2.486610 1.414214 2.412156 2.781994 10 H 4.179553 2.654427 2.144253 3.390144 3.868681 11 H 5.980391 4.625448 3.424670 3.880440 3.423884 12 H 4.998356 4.686268 3.429776 2.152318 1.087236 13 H 2.617330 2.778077 2.172182 1.088427 2.126607 14 O 2.381945 1.234381 2.374591 3.663995 4.814345 15 H 1.092448 2.143738 3.468971 4.054224 5.432705 16 H 1.096906 2.187952 2.883686 2.959967 4.269429 17 H 1.096943 2.188122 2.886634 2.963076 4.273379 18 C 8.134437 6.998306 5.598599 5.421772 4.312570 19 C 9.105232 8.117414 6.669287 6.220454 4.940119 20 C 9.692535 8.750668 7.327438 6.841106 5.580290 21 H 10.206473 9.158511 7.778310 7.462951 6.283408 22 H 10.496243 9.640576 8.203996 7.590354 6.277806 23 H 9.001523 8.134353 6.741612 6.202380 4.989379 24 H 9.973290 8.944085 7.508997 7.113936 5.848380 25 H 8.715009 7.865820 6.402845 5.758646 4.412252 26 H 7.784290 6.599765 5.252488 5.208698 4.228154 27 H 7.945208 6.761223 5.406715 5.346792 4.341424 28 Br 10.054433 8.735485 7.479697 7.615227 6.664571 6 7 8 9 10 6 C 0.000000 7 O 1.289993 0.000000 8 C 1.435406 2.413639 0.000000 9 C 2.454493 3.653058 1.380154 0.000000 10 H 3.440826 4.550760 2.144716 1.086891 0.000000 11 H 2.178572 2.694174 1.086213 2.138946 2.468465 12 H 2.159250 2.570487 3.412230 3.869060 4.955829 13 H 3.434849 4.481504 3.882599 3.407081 4.298240 14 O 5.101659 6.376115 4.221033 2.841090 2.500255 15 H 6.279148 7.545442 5.881380 4.628961 4.716310 16 H 5.309570 6.499282 5.233256 4.218977 4.652441 17 H 5.313954 6.502969 5.237274 4.222347 4.654785 18 C 2.964508 2.066984 3.260244 4.633390 5.196437 19 C 3.827811 2.605280 4.516781 5.890613 6.570271 20 C 4.583102 3.442730 5.280762 6.599164 7.270844 21 H 5.160645 4.131715 5.605331 6.904904 7.441940 22 H 5.415429 4.211471 6.249971 7.565845 8.288602 23 H 4.139380 3.143513 4.907453 6.134893 6.858573 24 H 4.703692 3.511370 5.280975 6.657631 7.264188 25 H 3.527027 2.241359 4.499712 5.823080 6.630391 26 H 2.872571 2.283435 2.928048 4.228294 4.719894 27 H 2.979060 2.317832 3.063817 4.379779 4.869860 28 Br 5.246206 4.544775 5.036723 6.251735 6.443219 11 12 13 14 15 11 H 0.000000 12 H 4.315721 0.000000 13 H 4.968797 2.460878 0.000000 14 O 4.865035 5.779272 4.007543 0.000000 15 H 6.766947 6.090103 3.703004 2.462504 0.000000 16 H 6.229621 4.772576 2.408493 3.114281 1.784793 17 H 6.232671 4.776489 2.410690 3.112459 1.784597 18 C 2.756999 4.635961 6.390887 7.470897 9.067150 19 C 4.193734 4.936223 7.064504 8.721478 10.100817 20 C 4.985139 5.500706 7.631383 9.365475 10.686004 21 H 5.128145 6.341530 8.320530 9.653399 11.152923 22 H 6.015823 6.032228 8.298966 10.320504 11.517729 23 H 4.775441 4.891030 6.939493 8.798000 9.994346 24 H 4.833010 5.847458 7.970653 9.494200 10.954869 25 H 4.418890 4.223806 6.501613 8.593058 9.750266 26 H 2.370877 4.680519 6.206202 7.007633 8.678303 27 H 2.484590 4.768792 6.342096 7.170215 8.844022 28 Br 4.117139 7.101012 8.651262 8.923272 10.873569 16 17 18 19 20 16 H 0.000000 17 H 1.765572 0.000000 18 C 8.191285 8.217081 0.000000 19 C 9.059265 9.101958 1.506803 0.000000 20 C 9.494584 9.798217 2.528566 1.529182 0.000000 21 H 10.035989 10.396606 2.775025 2.158690 1.094900 22 H 10.253649 10.542647 3.481141 2.181216 1.097225 23 H 8.712072 9.160614 2.790510 2.170127 1.096586 24 H 9.996437 9.926416 2.124893 1.093908 2.166592 25 H 8.648474 8.604332 2.106637 1.096059 2.168101 26 H 7.783059 8.005584 1.075263 2.262181 2.712897 27 H 8.142506 7.958453 1.076275 2.253890 3.526115 28 Br 10.195880 10.250345 2.498604 3.102674 3.591443 21 22 23 24 25 21 H 0.000000 22 H 1.781448 0.000000 23 H 1.782366 1.774961 0.000000 24 H 2.508343 2.513516 3.076274 0.000000 25 H 3.069535 2.526635 2.507510 1.769465 0.000000 26 H 2.757711 3.790627 2.665485 3.007162 2.887930 27 H 3.755914 4.393833 3.838264 2.537248 2.617646 28 Br 3.022380 4.411526 4.228050 2.896330 4.107882 26 27 28 26 H 0.000000 27 H 1.843554 0.000000 28 Br 2.636221 2.672969 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.037857 0.111036 0.137325 2 6 0 -4.799513 -0.793787 0.148655 3 6 0 -3.479362 -0.176026 0.012503 4 6 0 -3.279889 1.217633 -0.133825 5 6 0 -2.017575 1.759156 -0.259330 6 6 0 -0.836836 0.942126 -0.249460 7 8 0 0.321307 1.496499 -0.373783 8 6 0 -1.052485 -0.469235 -0.101315 9 6 0 -2.323938 -0.991427 0.023377 10 1 0 -2.468248 -2.063025 0.133751 11 1 0 -0.192768 -1.133045 -0.091297 12 1 0 -1.875432 2.831314 -0.370485 13 1 0 -4.137362 1.887867 -0.147987 14 8 0 -4.964090 -2.010838 0.272752 15 1 0 -6.923015 -0.518819 0.252306 16 1 0 -6.007439 0.843459 0.953311 17 1 0 -6.115315 0.674220 -0.800817 18 6 0 2.080597 0.416355 -0.270779 19 6 0 2.920945 1.665001 -0.342571 20 6 0 3.398228 2.137467 1.031246 21 1 0 4.000674 1.352780 1.500428 22 1 0 4.006664 3.046874 0.949460 23 1 0 2.540965 2.360061 1.677814 24 1 0 3.777169 1.470924 -0.995142 25 1 0 2.306226 2.438273 -0.817459 26 1 0 1.727844 0.030728 0.668927 27 1 0 1.796353 -0.105147 -1.168337 28 35 0 3.922059 -1.254616 -0.026034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633056 0.1546956 0.1374109 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3847794747 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000008 -0.000004 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) = -3149.80945623 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002021 -0.000003288 0.000001302 2 6 -0.000001480 0.000005836 0.000001898 3 6 -0.000001527 -0.000009817 0.000002377 4 6 0.000000235 0.000005555 -0.000000080 5 6 -0.000001749 -0.000001452 -0.000000833 6 6 -0.000008831 0.000018676 0.000015187 7 8 0.000000184 -0.000035157 -0.000017695 8 6 0.000002269 -0.000001445 0.000001066 9 6 -0.000000515 0.000005997 -0.000001017 10 1 0.000000273 -0.000001017 0.000001615 11 1 -0.000000832 -0.000001715 -0.000000152 12 1 -0.000000809 -0.000000782 -0.000000398 13 1 -0.000001321 0.000000039 0.000000809 14 8 -0.000000108 0.000000894 0.000002043 15 1 -0.000001804 0.000000033 0.000002057 16 1 -0.000003535 0.000001507 0.000001927 17 1 -0.000000387 0.000001682 0.000000833 18 6 0.000004451 0.000010655 0.000007067 19 6 -0.000004110 -0.000001461 -0.000009247 20 6 0.000003659 -0.000002602 0.000002317 21 1 -0.000000581 0.000000656 -0.000001953 22 1 0.000000931 -0.000001050 -0.000000377 23 1 0.000002499 -0.000000531 -0.000002568 24 1 -0.000002325 -0.000008010 -0.000008963 25 1 0.000016282 0.000019472 0.000006799 26 1 0.000001518 0.000000552 -0.000008593 27 1 0.000001973 0.000000841 0.000000075 28 35 -0.000002338 -0.000004067 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035157 RMS 0.000006719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018522 RMS 0.000003221 Search for a saddle point. Step number 38 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00924 0.00130 0.00264 0.00348 0.00566 Eigenvalues --- 0.01240 0.01641 0.01754 0.01928 0.01954 Eigenvalues --- 0.02069 0.02083 0.02107 0.02170 0.02291 Eigenvalues --- 0.02989 0.03312 0.03517 0.03598 0.04168 Eigenvalues --- 0.04604 0.05424 0.05719 0.05723 0.05989 Eigenvalues --- 0.06954 0.07158 0.07246 0.08057 0.08306 Eigenvalues --- 0.08850 0.09759 0.12356 0.14020 0.15994 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16106 0.16171 0.19921 Eigenvalues --- 0.21999 0.22916 0.23983 0.24786 0.24995 Eigenvalues --- 0.25000 0.25020 0.25027 0.28582 0.29096 Eigenvalues --- 0.32360 0.34020 0.34026 0.34530 0.34811 Eigenvalues --- 0.34814 0.34817 0.35002 0.35141 0.35169 Eigenvalues --- 0.35278 0.36503 0.36665 0.36668 0.38201 Eigenvalues --- 0.39029 0.42194 0.42451 0.46698 0.49171 Eigenvalues --- 0.69914 0.76676 0.89209 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 0.50081 -0.41451 0.23668 0.22168 0.21231 D54 D56 D55 R30 A52 1 -0.20283 -0.19345 -0.17845 0.17216 0.15348 RFO step: Lambda0=1.199860439D-09 Lambda=-5.41006649D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041866 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 0.00000 0.00000 0.00000 2.89833 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07285 0.00000 0.00000 0.00001 0.00001 2.07287 R4 2.07292 0.00000 0.00000 -0.00001 -0.00001 2.07291 R5 2.76635 0.00000 0.00000 0.00000 0.00000 2.76634 R6 2.33264 0.00000 0.00000 0.00000 0.00000 2.33264 R7 2.67480 0.00000 0.00000 0.00000 0.00000 2.67481 R8 2.67248 0.00000 0.00000 0.00000 0.00000 2.67247 R9 2.60648 0.00000 0.00000 0.00000 0.00000 2.60647 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71344 0.00000 0.00000 0.00001 0.00001 2.71345 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43773 0.00000 0.00000 0.00000 0.00000 2.43773 R14 2.71252 0.00000 0.00000 0.00001 0.00001 2.71253 R15 3.90603 0.00000 0.00000 0.00015 0.00015 3.90619 R16 4.23555 0.00001 0.00000 0.00077 0.00077 4.23633 R17 2.60811 0.00000 0.00000 0.00000 0.00000 2.60812 R18 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.84744 0.00000 0.00000 -0.00001 -0.00001 2.84743 R21 2.03195 0.00000 0.00000 0.00000 0.00000 2.03195 R22 2.03387 0.00000 0.00000 -0.00001 -0.00001 2.03386 R23 4.72168 0.00000 0.00000 -0.00015 -0.00015 4.72153 R24 2.88973 0.00000 0.00000 0.00000 0.00000 2.88974 R25 2.06719 0.00000 0.00000 0.00000 0.00000 2.06718 R26 2.07125 0.00000 0.00000 0.00001 0.00001 2.07126 R27 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R28 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R29 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R30 5.47327 0.00000 0.00000 -0.00039 -0.00039 5.47288 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94554 0.00000 0.00000 -0.00009 -0.00009 1.94545 A3 1.94574 0.00000 0.00000 0.00009 0.00009 1.94583 A4 1.90620 0.00000 0.00000 -0.00004 -0.00004 1.90615 A5 1.90584 0.00000 0.00000 0.00005 0.00005 1.90589 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06972 0.00000 0.00000 0.00000 0.00000 2.06973 A8 2.06549 0.00000 0.00000 0.00000 0.00000 2.06548 A9 2.14798 0.00000 0.00000 0.00000 0.00000 2.14798 A10 2.15581 0.00000 0.00000 0.00000 0.00000 2.15581 A11 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 A12 2.04133 0.00000 0.00000 -0.00001 -0.00001 2.04132 A13 2.12345 0.00000 0.00000 0.00000 0.00000 2.12345 A14 2.09050 0.00000 0.00000 0.00000 0.00000 2.09051 A15 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 A16 2.12768 0.00000 0.00000 0.00001 0.00001 2.12769 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04240 0.00000 0.00000 -0.00001 -0.00001 2.04238 A19 2.08641 0.00000 0.00000 -0.00002 -0.00002 2.08639 A20 2.02266 0.00000 0.00000 -0.00001 -0.00001 2.02265 A21 2.17411 0.00000 0.00000 0.00003 0.00003 2.17414 A22 2.13503 -0.00002 0.00000 -0.00017 -0.00017 2.13486 A23 1.01888 0.00000 0.00000 -0.00008 -0.00008 1.01880 A24 2.11735 0.00000 0.00000 0.00000 0.00000 2.11735 A25 2.07479 0.00000 0.00000 0.00002 0.00002 2.07482 A26 2.09104 0.00000 0.00000 -0.00002 -0.00002 2.09101 A27 2.13390 0.00000 0.00000 0.00001 0.00001 2.13391 A28 2.04966 0.00000 0.00000 0.00000 0.00000 2.04965 A29 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09962 A30 1.61007 0.00000 0.00000 0.00013 0.00013 1.61020 A31 1.52251 0.00000 0.00000 -0.00004 -0.00004 1.52247 A32 1.55766 0.00000 0.00000 -0.00017 -0.00017 1.55748 A33 2.11975 0.00000 0.00000 -0.00003 -0.00003 2.11972 A34 2.10492 0.00000 0.00000 0.00001 0.00001 2.10492 A35 1.71917 0.00000 0.00000 0.00000 0.00000 1.71917 A36 2.05827 0.00000 0.00000 0.00002 0.00002 2.05830 A37 1.48703 0.00000 0.00000 0.00008 0.00008 1.48712 A38 1.52306 0.00000 0.00000 0.00000 0.00000 1.52306 A39 1.96849 0.00000 0.00000 -0.00001 -0.00001 1.96848 A40 1.89434 0.00000 0.00000 -0.00006 -0.00006 1.89428 A41 1.86763 0.00000 0.00000 0.00015 0.00015 1.86777 A42 1.92459 0.00000 0.00000 -0.00003 -0.00003 1.92455 A43 1.92444 0.00000 0.00000 -0.00002 -0.00002 1.92442 A44 1.88145 0.00000 0.00000 -0.00002 -0.00002 1.88144 A45 1.91271 0.00000 0.00000 0.00001 0.00001 1.91272 A46 1.94141 0.00000 0.00000 -0.00001 -0.00001 1.94140 A47 1.92669 0.00000 0.00000 0.00000 0.00000 1.92669 A48 1.89740 0.00000 0.00000 0.00000 0.00000 1.89740 A49 1.89965 0.00000 0.00000 -0.00001 -0.00001 1.89964 A50 1.88516 0.00000 0.00000 0.00000 0.00000 1.88516 A51 1.57730 0.00000 0.00000 0.00012 0.00012 1.57742 A52 1.68552 0.00000 0.00000 -0.00017 -0.00017 1.68535 A53 0.79684 0.00000 0.00000 0.00003 0.00003 0.79687 A54 3.15391 -0.00002 0.00000 -0.00025 -0.00025 3.15366 A55 3.32924 0.00001 0.00000 0.00013 0.00013 3.32937 A56 3.02126 0.00001 0.00000 0.00067 0.00067 3.02193 A57 3.10126 0.00001 0.00000 0.00012 0.00012 3.10139 D1 -3.13825 0.00000 0.00000 -0.00111 -0.00111 -3.13935 D2 0.00304 0.00000 0.00000 -0.00117 -0.00117 0.00187 D3 -1.04131 0.00000 0.00000 -0.00122 -0.00122 -1.04253 D4 2.09998 0.00000 0.00000 -0.00128 -0.00128 2.09870 D5 1.04832 0.00000 0.00000 -0.00122 -0.00122 1.04710 D6 -2.09357 0.00000 0.00000 -0.00129 -0.00129 -2.09486 D7 -0.00332 0.00000 0.00000 0.00016 0.00016 -0.00316 D8 3.13917 0.00000 0.00000 0.00006 0.00006 3.13923 D9 3.13859 0.00000 0.00000 0.00023 0.00023 3.13882 D10 -0.00211 0.00000 0.00000 0.00013 0.00013 -0.00198 D11 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D12 0.00108 0.00000 0.00000 -0.00004 -0.00004 0.00104 D13 -0.00081 0.00000 0.00000 0.00012 0.00012 -0.00070 D14 -3.14139 0.00000 0.00000 0.00006 0.00006 -3.14133 D15 3.14113 0.00000 0.00000 -0.00005 -0.00005 3.14108 D16 0.00082 0.00000 0.00000 0.00008 0.00008 0.00090 D17 0.00038 0.00000 0.00000 -0.00014 -0.00014 0.00024 D18 -3.13994 0.00000 0.00000 -0.00001 -0.00001 -3.13995 D19 0.00059 0.00000 0.00000 -0.00004 -0.00004 0.00055 D20 -3.14078 0.00000 0.00000 -0.00008 -0.00008 -3.14086 D21 3.14118 0.00000 0.00000 0.00002 0.00002 3.14119 D22 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D23 3.13837 0.00000 0.00000 -0.00006 -0.00006 3.13831 D24 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D25 -0.00344 0.00000 0.00000 -0.00003 -0.00003 -0.00346 D26 3.14146 0.00000 0.00000 0.00002 0.00002 3.14149 D27 3.08363 0.00000 0.00000 -0.00022 -0.00022 3.08341 D28 -0.06158 -0.00001 0.00000 -0.00027 -0.00027 -0.06185 D29 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D30 3.13763 0.00000 0.00000 -0.00008 -0.00008 3.13755 D31 -3.13861 0.00000 0.00000 0.00004 0.00004 -3.13857 D32 -0.00047 0.00000 0.00000 -0.00003 -0.00003 -0.00049 D33 2.75868 0.00000 0.00000 -0.00002 -0.00002 2.75866 D34 -0.46834 0.00001 0.00000 0.00038 0.00038 -0.46795 D35 -3.04502 0.00000 0.00000 0.00064 0.00064 -3.04439 D36 -0.92632 0.00000 0.00000 0.00060 0.00060 -0.92571 D37 1.13334 0.00000 0.00000 0.00064 0.00064 1.13398 D38 0.21690 0.00000 0.00000 -0.00004 -0.00004 0.21687 D39 2.33561 0.00000 0.00000 -0.00007 -0.00007 2.33554 D40 -1.88792 0.00000 0.00000 -0.00004 -0.00004 -1.88796 D41 -0.30216 0.00000 0.00000 0.00006 0.00006 -0.30210 D42 2.90759 0.00000 0.00000 0.00064 0.00064 2.90823 D43 -0.12056 0.00000 0.00000 0.00001 0.00001 -0.12055 D44 0.00029 0.00000 0.00000 0.00009 0.00009 0.00038 D45 3.14057 0.00000 0.00000 -0.00004 -0.00004 3.14052 D46 -3.13783 0.00000 0.00000 0.00016 0.00016 -3.13767 D47 0.00245 0.00000 0.00000 0.00003 0.00003 0.00248 D48 1.71651 0.00000 0.00000 0.00007 0.00007 1.71657 D49 -2.42875 0.00001 0.00000 -0.00003 -0.00003 -2.42878 D50 -0.40267 0.00000 0.00000 0.00000 0.00000 -0.40267 D51 0.17830 0.00000 0.00000 0.00004 0.00004 0.17834 D52 2.31622 0.00000 0.00000 -0.00006 -0.00006 2.31617 D53 -1.94087 0.00000 0.00000 -0.00003 -0.00003 -1.94091 D54 -2.98791 0.00000 0.00000 -0.00006 -0.00006 -2.98797 D55 -0.84999 0.00000 0.00000 -0.00016 -0.00016 -0.85014 D56 1.17610 0.00000 0.00000 -0.00013 -0.00013 1.17597 D57 -1.38476 0.00000 0.00000 -0.00006 -0.00006 -1.38481 D58 0.75317 0.00000 0.00000 -0.00015 -0.00015 0.75301 D59 2.77925 0.00000 0.00000 -0.00013 -0.00013 2.77913 D60 -0.34954 0.00000 0.00000 0.00004 0.00004 -0.34951 D61 -2.46356 0.00000 0.00000 0.00006 0.00006 -2.46350 D62 1.75433 0.00000 0.00000 0.00004 0.00004 1.75437 D63 1.04320 0.00000 0.00000 0.00012 0.00012 1.04333 D64 -3.14139 0.00000 0.00000 0.00013 0.00013 -3.14126 D65 -1.04890 0.00000 0.00000 0.00012 0.00012 -1.04877 D66 -1.07768 0.00000 0.00000 0.00024 0.00024 -1.07744 D67 1.02091 0.00000 0.00000 0.00025 0.00025 1.02116 D68 3.11341 0.00000 0.00000 0.00024 0.00024 3.11365 D69 3.12983 0.00000 0.00000 0.00029 0.00029 3.13012 D70 -1.05477 0.00000 0.00000 0.00030 0.00030 -1.05447 D71 1.03773 0.00000 0.00000 0.00029 0.00029 1.03802 D72 -0.62311 0.00000 0.00000 0.00009 0.00009 -0.62302 D73 1.54124 0.00000 0.00000 0.00001 0.00001 1.54124 D74 -2.64024 0.00000 0.00000 -0.00005 -0.00005 -2.64028 D75 0.37202 0.00000 0.00000 -0.00006 -0.00006 0.37196 D76 -1.77474 -0.00001 0.00000 -0.00013 -0.00013 -1.77487 D77 2.40665 -0.00001 0.00000 -0.00007 -0.00007 2.40658 D78 0.48540 0.00000 0.00000 -0.00005 -0.00005 0.48534 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.645033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4639 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2344 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4154 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4142 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3793 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4359 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.29 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4354 -DE/DX = 0.0 ! ! R15 R(7,18) 2.067 -DE/DX = 0.0 ! ! R16 R(7,25) 2.2414 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3802 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0862 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R20 R(18,19) 1.5068 -DE/DX = 0.0 ! ! R21 R(18,26) 1.0753 -DE/DX = 0.0 ! ! R22 R(18,27) 1.0763 -DE/DX = 0.0 ! ! R23 R(18,28) 2.4986 -DE/DX = 0.0 ! ! R24 R(19,20) 1.5292 -DE/DX = 0.0 ! ! R25 R(19,24) 1.0939 -DE/DX = 0.0 ! ! R26 R(19,25) 1.0961 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0949 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0972 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0966 -DE/DX = 0.0 ! ! R30 R(24,28) 2.8963 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.2575 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4712 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.4826 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.217 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.1965 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.1785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5864 -DE/DX = 0.0 ! ! A8 A(1,2,14) 118.3437 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.07 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.5187 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.522 -DE/DX = 0.0 ! ! A12 A(4,3,9) 116.9593 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.6648 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7771 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5581 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.9071 -DE/DX = 0.0 ! ! A17 A(4,5,12) 121.0723 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.0207 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5422 -DE/DX = 0.0 ! ! A20 A(5,6,8) 115.89 -DE/DX = 0.0 ! ! A21 A(7,6,8) 124.5675 -DE/DX = 0.0 ! ! A22 A(6,7,18) 122.3282 -DE/DX = 0.0 ! ! A23 A(18,7,25) 58.3775 -DE/DX = 0.0 ! ! A24 A(6,8,9) 121.3153 -DE/DX = 0.0 ! ! A25 A(6,8,11) 118.8769 -DE/DX = 0.0 ! ! A26 A(9,8,11) 119.8075 -DE/DX = 0.0 ! ! A27 A(3,9,8) 122.2635 -DE/DX = 0.0 ! ! A28 A(3,9,10) 117.4366 -DE/DX = 0.0 ! ! A29 A(8,9,10) 120.2998 -DE/DX = 0.0 ! ! A30 A(7,18,19) 92.2505 -DE/DX = 0.0 ! ! A31 A(7,18,26) 87.2336 -DE/DX = 0.0 ! ! A32 A(7,18,27) 89.2473 -DE/DX = 0.0 ! ! A33 A(19,18,26) 121.4525 -DE/DX = 0.0 ! ! A34 A(19,18,27) 120.6028 -DE/DX = 0.0 ! ! A35 A(19,18,28) 98.501 -DE/DX = 0.0 ! ! A36 A(26,18,27) 117.9304 -DE/DX = 0.0 ! ! A37 A(26,18,28) 85.2008 -DE/DX = 0.0 ! ! A38 A(27,18,28) 87.2651 -DE/DX = 0.0 ! ! A39 A(18,19,20) 112.7864 -DE/DX = 0.0 ! ! A40 A(18,19,24) 108.5377 -DE/DX = 0.0 ! ! A41 A(18,19,25) 107.007 -DE/DX = 0.0 ! ! A42 A(20,19,24) 110.2707 -DE/DX = 0.0 ! ! A43 A(20,19,25) 110.2624 -DE/DX = 0.0 ! ! A44 A(24,19,25) 107.7994 -DE/DX = 0.0 ! ! A45 A(19,20,21) 109.5899 -DE/DX = 0.0 ! ! A46 A(19,20,22) 111.2347 -DE/DX = 0.0 ! ! A47 A(19,20,23) 110.3914 -DE/DX = 0.0 ! ! A48 A(21,20,22) 108.7128 -DE/DX = 0.0 ! ! A49 A(21,20,23) 108.842 -DE/DX = 0.0 ! ! A50 A(22,20,23) 108.0116 -DE/DX = 0.0 ! ! A51 A(19,24,28) 90.3727 -DE/DX = 0.0 ! ! A52 A(7,25,19) 96.5733 -DE/DX = 0.0 ! ! A53 A(18,28,24) 45.6556 -DE/DX = 0.0 ! ! A54 L(6,7,25,18,-1) 180.7057 -DE/DX = 0.0 ! ! A55 L(7,18,28,19,-1) 190.7515 -DE/DX = 0.0 ! ! A56 L(6,7,25,18,-2) 173.1055 -DE/DX = 0.0 ! ! A57 L(7,18,28,19,-2) 177.6894 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.8084 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.1743 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6627 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3201 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 60.0643 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -119.9529 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.1904 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 179.861 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 179.8277 -DE/DX = 0.0 ! ! D10 D(14,2,3,9) -0.1209 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9964 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.062 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) -0.0466 -DE/DX = 0.0 ! ! D14 D(9,3,4,13) -179.9882 -DE/DX = 0.0 ! ! D15 D(2,3,9,8) 179.9736 -DE/DX = 0.0 ! ! D16 D(2,3,9,10) 0.0467 -DE/DX = 0.0 ! ! D17 D(4,3,9,8) 0.0216 -DE/DX = 0.0 ! ! D18 D(4,3,9,10) -179.9052 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0339 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.9534 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.9762 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.0111 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 179.8152 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 0.0047 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -0.1969 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) 179.9926 -DE/DX = 0.0 ! ! D27 D(5,6,7,18) 176.6788 -DE/DX = 0.0 ! ! D28 D(8,6,7,18) -3.5283 -DE/DX = 0.0 ! ! D29 D(5,6,8,9) -0.0295 -DE/DX = 0.0 ! ! D30 D(5,6,8,11) 179.7731 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) -179.8292 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -0.0267 -DE/DX = 0.0 ! ! D33 D(5,6,25,19) 158.0609 -DE/DX = 0.0 ! ! D34 D(8,6,25,19) -26.8338 -DE/DX = 0.0 ! ! D35 D(6,7,18,19) -174.4669 -DE/DX = 0.0 ! ! D36 D(6,7,18,26) -53.074 -DE/DX = 0.0 ! ! D37 D(6,7,18,27) 64.9356 -DE/DX = 0.0 ! ! D38 D(25,7,18,19) 12.4276 -DE/DX = 0.0 ! ! D39 D(25,7,18,26) 133.8205 -DE/DX = 0.0 ! ! D40 D(25,7,18,27) -108.1699 -DE/DX = 0.0 ! ! D41 D(18,7,25,19) -17.3124 -DE/DX = 0.0 ! ! D42 D(6,7,28,24) 166.5924 -DE/DX = 0.0 ! ! D43 D(25,7,28,24) -6.9075 -DE/DX = 0.0 ! ! D44 D(6,8,9,3) 0.0164 -DE/DX = 0.0 ! ! D45 D(6,8,9,10) 179.9412 -DE/DX = 0.0 ! ! D46 D(11,8,9,3) -179.7843 -DE/DX = 0.0 ! ! D47 D(11,8,9,10) 0.1405 -DE/DX = 0.0 ! ! D48 D(7,18,19,20) 98.3485 -DE/DX = 0.0 ! ! D49 D(7,18,19,24) -139.1574 -DE/DX = 0.0 ! ! D50 D(7,18,19,25) -23.0711 -DE/DX = 0.0 ! ! D51 D(26,18,19,20) 10.2158 -DE/DX = 0.0 ! ! D52 D(26,18,19,24) 132.7098 -DE/DX = 0.0 ! ! D53 D(26,18,19,25) -111.2039 -DE/DX = 0.0 ! ! D54 D(27,18,19,20) -171.1948 -DE/DX = 0.0 ! ! D55 D(27,18,19,24) -48.7007 -DE/DX = 0.0 ! ! D56 D(27,18,19,25) 67.3855 -DE/DX = 0.0 ! ! D57 D(28,18,19,20) -79.3408 -DE/DX = 0.0 ! ! D58 D(28,18,19,24) 43.1533 -DE/DX = 0.0 ! ! D59 D(28,18,19,25) 159.2395 -DE/DX = 0.0 ! ! D60 D(19,18,28,24) -20.0274 -DE/DX = 0.0 ! ! D61 D(26,18,28,24) -141.1515 -DE/DX = 0.0 ! ! D62 D(27,18,28,24) 100.5156 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) 59.7711 -DE/DX = 0.0 ! ! D64 D(18,19,20,22) -179.9886 -DE/DX = 0.0 ! ! D65 D(18,19,20,23) -60.0975 -DE/DX = 0.0 ! ! D66 D(24,19,20,21) -61.7463 -DE/DX = 0.0 ! ! D67 D(24,19,20,22) 58.4941 -DE/DX = 0.0 ! ! D68 D(24,19,20,23) 178.3852 -DE/DX = 0.0 ! ! D69 D(25,19,20,21) 179.3259 -DE/DX = 0.0 ! ! D70 D(25,19,20,22) -60.4338 -DE/DX = 0.0 ! ! D71 D(25,19,20,23) 59.4573 -DE/DX = 0.0 ! ! D72 D(18,19,24,28) -35.7014 -DE/DX = 0.0 ! ! D73 D(20,19,24,28) 88.3064 -DE/DX = 0.0 ! ! D74 D(25,19,24,28) -151.2745 -DE/DX = 0.0 ! ! D75 D(18,19,25,7) 21.3151 -DE/DX = 0.0 ! ! D76 D(20,19,25,7) -101.6849 -DE/DX = 0.0 ! ! D77 D(24,19,25,7) 137.8909 -DE/DX = 0.0 ! ! D78 D(19,24,28,18) 27.8113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140797 0.066106 0.090776 2 6 0 -0.065590 0.015159 1.621814 3 6 0 1.252642 -0.008770 2.257941 4 6 0 2.469632 0.008663 1.535364 5 6 0 3.691629 -0.015089 2.174578 6 6 0 3.798735 -0.059462 3.605780 7 8 0 4.965313 -0.083907 4.155853 8 6 0 2.557751 -0.077591 4.326905 9 6 0 1.345051 -0.052768 3.668447 10 1 0 0.415202 -0.068008 4.231011 11 1 0 2.582207 -0.114823 5.412204 12 1 0 4.620637 -0.000629 1.609940 13 1 0 2.451989 0.042571 0.447608 14 8 0 -1.121942 -0.003420 2.260150 15 1 0 -1.193767 0.081477 -0.199842 16 1 0 0.356370 0.959694 -0.306122 17 1 0 0.346370 -0.804881 -0.364564 18 6 0 5.221412 -0.046927 6.206577 19 6 0 6.719623 0.048624 6.077393 20 6 0 7.235907 1.481260 6.216690 21 1 0 6.956659 1.878314 7.198104 22 1 0 8.327986 1.521440 6.118448 23 1 0 6.801747 2.121153 5.439167 24 1 0 7.175801 -0.594062 6.836004 25 1 0 6.982983 -0.355767 5.093292 26 1 0 4.601879 0.831871 6.215790 27 1 0 4.736996 -1.005923 6.270114 28 35 0 5.057412 0.067125 8.697183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.577573 1.463887 0.000000 4 C 2.984036 2.536703 1.415445 0.000000 5 C 4.363062 3.797783 2.440419 1.379288 0.000000 6 C 5.281187 4.344502 2.881290 2.461256 1.435890 7 O 6.528377 5.633928 4.170329 3.619939 2.356365 8 C 5.024699 3.769355 2.447173 2.794263 2.433536 9 C 3.875771 2.486610 1.414214 2.412156 2.781994 10 H 4.179553 2.654427 2.144253 3.390144 3.868681 11 H 5.980391 4.625448 3.424670 3.880440 3.423884 12 H 4.998356 4.686268 3.429776 2.152318 1.087236 13 H 2.617330 2.778077 2.172182 1.088427 2.126607 14 O 2.381945 1.234381 2.374591 3.663995 4.814345 15 H 1.092448 2.143738 3.468971 4.054224 5.432705 16 H 1.096906 2.187952 2.883686 2.959967 4.269429 17 H 1.096943 2.188122 2.886634 2.963076 4.273379 18 C 8.134437 6.998306 5.598599 5.421772 4.312570 19 C 9.105232 8.117414 6.669287 6.220454 4.940119 20 C 9.692535 8.750668 7.327438 6.841106 5.580290 21 H 10.206473 9.158511 7.778310 7.462951 6.283408 22 H 10.496243 9.640576 8.203996 7.590354 6.277806 23 H 9.001523 8.134353 6.741612 6.202380 4.989379 24 H 9.973290 8.944085 7.508997 7.113936 5.848380 25 H 8.715009 7.865820 6.402845 5.758646 4.412252 26 H 7.784290 6.599765 5.252488 5.208698 4.228154 27 H 7.945208 6.761223 5.406715 5.346792 4.341424 28 Br 10.054433 8.735485 7.479697 7.615227 6.664571 6 7 8 9 10 6 C 0.000000 7 O 1.289993 0.000000 8 C 1.435406 2.413639 0.000000 9 C 2.454493 3.653058 1.380154 0.000000 10 H 3.440826 4.550760 2.144716 1.086891 0.000000 11 H 2.178572 2.694174 1.086213 2.138946 2.468465 12 H 2.159250 2.570487 3.412230 3.869060 4.955829 13 H 3.434849 4.481504 3.882599 3.407081 4.298240 14 O 5.101659 6.376115 4.221033 2.841090 2.500255 15 H 6.279148 7.545442 5.881380 4.628961 4.716310 16 H 5.309570 6.499282 5.233256 4.218977 4.652441 17 H 5.313954 6.502969 5.237274 4.222347 4.654785 18 C 2.964508 2.066984 3.260244 4.633390 5.196437 19 C 3.827811 2.605280 4.516781 5.890613 6.570271 20 C 4.583102 3.442730 5.280762 6.599164 7.270844 21 H 5.160645 4.131715 5.605331 6.904904 7.441940 22 H 5.415429 4.211471 6.249971 7.565845 8.288602 23 H 4.139380 3.143513 4.907453 6.134893 6.858573 24 H 4.703692 3.511370 5.280975 6.657631 7.264188 25 H 3.527027 2.241359 4.499712 5.823080 6.630391 26 H 2.872571 2.283435 2.928048 4.228294 4.719894 27 H 2.979060 2.317832 3.063817 4.379779 4.869860 28 Br 5.246206 4.544775 5.036723 6.251735 6.443219 11 12 13 14 15 11 H 0.000000 12 H 4.315721 0.000000 13 H 4.968797 2.460878 0.000000 14 O 4.865035 5.779272 4.007543 0.000000 15 H 6.766947 6.090103 3.703004 2.462504 0.000000 16 H 6.229621 4.772576 2.408493 3.114281 1.784793 17 H 6.232671 4.776489 2.410690 3.112459 1.784597 18 C 2.756999 4.635961 6.390887 7.470897 9.067150 19 C 4.193734 4.936223 7.064504 8.721478 10.100817 20 C 4.985139 5.500706 7.631383 9.365475 10.686004 21 H 5.128145 6.341530 8.320530 9.653399 11.152923 22 H 6.015823 6.032228 8.298966 10.320504 11.517729 23 H 4.775441 4.891030 6.939493 8.798000 9.994346 24 H 4.833010 5.847458 7.970653 9.494200 10.954869 25 H 4.418890 4.223806 6.501613 8.593058 9.750266 26 H 2.370877 4.680519 6.206202 7.007633 8.678303 27 H 2.484590 4.768792 6.342096 7.170215 8.844022 28 Br 4.117139 7.101012 8.651262 8.923272 10.873569 16 17 18 19 20 16 H 0.000000 17 H 1.765572 0.000000 18 C 8.191285 8.217081 0.000000 19 C 9.059265 9.101958 1.506803 0.000000 20 C 9.494584 9.798217 2.528566 1.529182 0.000000 21 H 10.035989 10.396606 2.775025 2.158690 1.094900 22 H 10.253649 10.542647 3.481141 2.181216 1.097225 23 H 8.712072 9.160614 2.790510 2.170127 1.096586 24 H 9.996437 9.926416 2.124893 1.093908 2.166592 25 H 8.648474 8.604332 2.106637 1.096059 2.168101 26 H 7.783059 8.005584 1.075263 2.262181 2.712897 27 H 8.142506 7.958453 1.076275 2.253890 3.526115 28 Br 10.195880 10.250345 2.498604 3.102674 3.591443 21 22 23 24 25 21 H 0.000000 22 H 1.781448 0.000000 23 H 1.782366 1.774961 0.000000 24 H 2.508343 2.513516 3.076274 0.000000 25 H 3.069535 2.526635 2.507510 1.769465 0.000000 26 H 2.757711 3.790627 2.665485 3.007162 2.887930 27 H 3.755914 4.393833 3.838264 2.537248 2.617646 28 Br 3.022380 4.411526 4.228050 2.896330 4.107882 26 27 28 26 H 0.000000 27 H 1.843554 0.000000 28 Br 2.636221 2.672969 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.037857 0.111036 0.137325 2 6 0 -4.799513 -0.793787 0.148655 3 6 0 -3.479362 -0.176026 0.012503 4 6 0 -3.279889 1.217633 -0.133825 5 6 0 -2.017575 1.759156 -0.259330 6 6 0 -0.836836 0.942126 -0.249460 7 8 0 0.321307 1.496499 -0.373783 8 6 0 -1.052485 -0.469235 -0.101315 9 6 0 -2.323938 -0.991427 0.023377 10 1 0 -2.468248 -2.063025 0.133751 11 1 0 -0.192768 -1.133045 -0.091297 12 1 0 -1.875432 2.831314 -0.370485 13 1 0 -4.137362 1.887867 -0.147987 14 8 0 -4.964090 -2.010838 0.272752 15 1 0 -6.923015 -0.518819 0.252306 16 1 0 -6.007439 0.843459 0.953311 17 1 0 -6.115315 0.674220 -0.800817 18 6 0 2.080597 0.416355 -0.270779 19 6 0 2.920945 1.665001 -0.342571 20 6 0 3.398228 2.137467 1.031246 21 1 0 4.000674 1.352780 1.500428 22 1 0 4.006664 3.046874 0.949460 23 1 0 2.540965 2.360061 1.677814 24 1 0 3.777169 1.470924 -0.995142 25 1 0 2.306226 2.438273 -0.817459 26 1 0 1.727844 0.030728 0.668927 27 1 0 1.796353 -0.105147 -1.168337 28 35 0 3.922059 -1.254616 -0.026034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633056 0.1546956 0.1374109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -482.69120 -61.65337 -56.17279 -56.17116 -56.17108 Alpha occ. eigenvalues -- -19.00401 -18.98741 -10.14996 -10.12674 -10.11825 Alpha occ. eigenvalues -- -10.08528 -10.07766 -10.07185 -10.06931 -10.06481 Alpha occ. eigenvalues -- -10.05967 -10.05694 -10.05447 -8.36376 -6.31269 Alpha occ. eigenvalues -- -6.30751 -6.30742 -2.42917 -2.42780 -2.42773 Alpha occ. eigenvalues -- -2.42361 -2.42360 -0.90134 -0.86617 -0.71858 Alpha occ. eigenvalues -- -0.67385 -0.64158 -0.62068 -0.59468 -0.57273 Alpha occ. eigenvalues -- -0.52955 -0.48606 -0.48198 -0.46785 -0.42617 Alpha occ. eigenvalues -- -0.37254 -0.34949 -0.34741 -0.33921 -0.33183 Alpha occ. eigenvalues -- -0.32387 -0.31410 -0.30459 -0.29676 -0.29051 Alpha occ. eigenvalues -- -0.27807 -0.26509 -0.25332 -0.24575 -0.24080 Alpha occ. eigenvalues -- -0.23477 -0.22507 -0.22290 -0.18609 -0.15158 Alpha occ. eigenvalues -- -0.13183 -0.12496 -0.09514 -0.09408 -0.09192 Alpha occ. eigenvalues -- -0.07348 Alpha virt. eigenvalues -- 0.08156 0.10631 0.12427 0.18431 0.19711 Alpha virt. eigenvalues -- 0.21713 0.23126 0.24816 0.25140 0.26114 Alpha virt. eigenvalues -- 0.26852 0.26975 0.27906 0.28331 0.28976 Alpha virt. eigenvalues -- 0.29899 0.30698 0.31363 0.31903 0.32901 Alpha virt. eigenvalues -- 0.35361 0.37934 0.38861 0.40162 0.41916 Alpha virt. eigenvalues -- 0.45118 0.45689 0.47594 0.50282 0.52228 Alpha virt. eigenvalues -- 0.58499 0.59826 0.61132 0.62514 0.62902 Alpha virt. eigenvalues -- 0.63051 0.63747 0.65364 0.65624 0.66172 Alpha virt. eigenvalues -- 0.66673 0.67544 0.67941 0.68400 0.69338 Alpha virt. eigenvalues -- 0.70142 0.70775 0.70989 0.71593 0.72312 Alpha virt. eigenvalues -- 0.72916 0.75187 0.75567 0.75947 0.77892 Alpha virt. eigenvalues -- 0.78041 0.79565 0.80234 0.81898 0.83102 Alpha virt. eigenvalues -- 0.85295 0.85566 0.87961 0.90169 0.93106 Alpha virt. eigenvalues -- 0.94131 0.94496 0.96647 0.97215 0.97576 Alpha virt. eigenvalues -- 0.97835 0.98849 0.99214 1.01398 1.01739 Alpha virt. eigenvalues -- 1.03651 1.04928 1.06315 1.06938 1.07332 Alpha virt. eigenvalues -- 1.08365 1.09002 1.10294 1.11344 1.12067 Alpha virt. eigenvalues -- 1.14220 1.14786 1.15819 1.20062 1.21118 Alpha virt. eigenvalues -- 1.24620 1.26359 1.27669 1.30410 1.33762 Alpha virt. eigenvalues -- 1.37405 1.38289 1.43525 1.45016 1.45379 Alpha virt. eigenvalues -- 1.51326 1.53348 1.53973 1.54819 1.57529 Alpha virt. eigenvalues -- 1.58137 1.60317 1.61232 1.63846 1.65684 Alpha virt. eigenvalues -- 1.68644 1.76684 1.77160 1.78805 1.81533 Alpha virt. eigenvalues -- 1.84625 1.88333 1.88770 1.89520 1.94067 Alpha virt. eigenvalues -- 1.94949 1.95502 1.97218 2.00818 2.03363 Alpha virt. eigenvalues -- 2.04274 2.04590 2.07424 2.08364 2.08952 Alpha virt. eigenvalues -- 2.10288 2.11031 2.13212 2.16167 2.16711 Alpha virt. eigenvalues -- 2.17899 2.20243 2.22063 2.25725 2.26625 Alpha virt. eigenvalues -- 2.27627 2.34444 2.35088 2.36210 2.37913 Alpha virt. eigenvalues -- 2.39293 2.40175 2.44043 2.45097 2.46821 Alpha virt. eigenvalues -- 2.50467 2.51134 2.54825 2.56846 2.62386 Alpha virt. eigenvalues -- 2.70478 2.71671 2.72344 2.75190 2.76133 Alpha virt. eigenvalues -- 2.79285 2.79454 2.82248 2.88879 2.91772 Alpha virt. eigenvalues -- 2.97937 3.07761 3.08707 3.16348 3.18130 Alpha virt. eigenvalues -- 3.32599 3.52830 4.08964 4.18772 4.23220 Alpha virt. eigenvalues -- 4.24813 4.25956 4.33220 4.37958 4.44220 Alpha virt. eigenvalues -- 4.45259 4.55005 4.60532 4.70484 4.91876 Alpha virt. eigenvalues -- 8.82176 73.08991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449662 0.283368 -0.127393 -0.013838 -0.000238 -0.000012 2 C 0.283368 4.590408 0.313197 -0.043332 0.004748 -0.000045 3 C -0.127393 0.313197 5.046786 0.480436 -0.023964 -0.030884 4 C -0.013838 -0.043332 0.480436 5.091059 0.493730 -0.013509 5 C -0.000238 0.004748 -0.023964 0.493730 5.130213 0.485851 6 C -0.000012 -0.000045 -0.030884 -0.013509 0.485851 4.406314 7 O 0.000000 0.000000 0.000132 0.004858 -0.064583 0.378013 8 C -0.000113 0.008048 -0.024486 -0.036541 -0.079194 0.403494 9 C 0.011950 -0.032233 0.459964 -0.079665 -0.033990 0.008005 10 H 0.000786 -0.010365 -0.045766 0.006516 0.000370 0.002702 11 H 0.000002 -0.000144 0.003357 0.000657 0.005687 -0.037626 12 H 0.000005 -0.000096 0.004424 -0.049205 0.331687 -0.034486 13 H 0.008282 -0.014981 -0.042205 0.337853 -0.045421 0.004099 14 O -0.102247 0.575981 -0.091800 0.004384 -0.000037 -0.000014 15 H 0.337882 -0.019045 0.005145 0.000256 0.000002 0.000000 16 H 0.342573 -0.015401 0.003078 0.000297 0.000091 0.000004 17 H 0.342573 -0.015326 0.002998 0.000303 0.000091 0.000004 18 C 0.000000 0.000000 -0.000004 -0.000036 0.001130 -0.006437 19 C 0.000000 0.000000 0.000000 0.000001 -0.000039 0.001140 20 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000026 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 23 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000054 24 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000033 25 H 0.000000 0.000000 0.000000 0.000002 -0.000147 0.000449 26 H 0.000000 0.000000 -0.000001 0.000003 -0.000060 -0.000263 27 H 0.000000 0.000000 0.000000 0.000001 -0.000040 -0.000083 28 Br 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000088 7 8 9 10 11 12 1 C 0.000000 -0.000113 0.011950 0.000786 0.000002 0.000005 2 C 0.000000 0.008048 -0.032233 -0.010365 -0.000144 -0.000096 3 C 0.000132 -0.024486 0.459964 -0.045766 0.003357 0.004424 4 C 0.004858 -0.036541 -0.079665 0.006516 0.000657 -0.049205 5 C -0.064583 -0.079194 -0.033990 0.000370 0.005687 0.331687 6 C 0.378013 0.403494 0.008005 0.002702 -0.037626 -0.034486 7 O 8.357002 -0.066403 0.004952 -0.000052 -0.005401 0.001802 8 C -0.066403 5.294271 0.417976 -0.041651 0.350759 0.009282 9 C 0.004952 0.417976 5.103873 0.346347 -0.044832 -0.000105 10 H -0.000052 -0.041651 0.346347 0.600394 -0.005528 0.000020 11 H -0.005401 0.350759 -0.044832 -0.005528 0.605741 -0.000182 12 H 0.001802 0.009282 -0.000105 0.000020 -0.000182 0.655602 13 H -0.000077 -0.000294 0.007250 -0.000215 0.000017 -0.008093 14 O 0.000000 0.001177 -0.000431 0.016857 0.000000 0.000000 15 H 0.000000 0.000002 -0.000162 -0.000021 0.000000 0.000000 16 H 0.000000 -0.000006 -0.000384 -0.000023 0.000000 -0.000006 17 H 0.000000 -0.000005 -0.000379 -0.000023 0.000000 -0.000006 18 C 0.048170 -0.004818 0.000356 -0.000005 0.001276 -0.000097 19 C -0.021394 0.000081 -0.000007 0.000000 0.000073 -0.000018 20 C -0.001696 -0.000003 0.000000 0.000000 0.000002 0.000000 21 H -0.000002 0.000000 0.000000 0.000000 -0.000002 0.000000 22 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.003229 -0.000012 0.000000 0.000000 0.000002 0.000005 24 H 0.001326 0.000002 0.000000 0.000000 0.000004 0.000000 25 H 0.007253 0.000163 -0.000003 0.000000 -0.000009 0.000084 26 H -0.015091 0.002511 -0.000028 0.000001 0.001138 0.000009 27 H -0.012337 0.001126 -0.000015 0.000000 0.000911 0.000005 28 Br 0.002003 -0.000285 0.000003 -0.000001 0.001368 0.000000 13 14 15 16 17 18 1 C 0.008282 -0.102247 0.337882 0.342573 0.342573 0.000000 2 C -0.014981 0.575981 -0.019045 -0.015401 -0.015326 0.000000 3 C -0.042205 -0.091800 0.005145 0.003078 0.002998 -0.000004 4 C 0.337853 0.004384 0.000256 0.000297 0.000303 -0.000036 5 C -0.045421 -0.000037 0.000002 0.000091 0.000091 0.001130 6 C 0.004099 -0.000014 0.000000 0.000004 0.000004 -0.006437 7 O -0.000077 0.000000 0.000000 0.000000 0.000000 0.048170 8 C -0.000294 0.001177 0.000002 -0.000006 -0.000005 -0.004818 9 C 0.007250 -0.000431 -0.000162 -0.000384 -0.000379 0.000356 10 H -0.000215 0.016857 -0.000021 -0.000023 -0.000023 -0.000005 11 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.001276 12 H -0.008093 0.000000 0.000000 -0.000006 -0.000006 -0.000097 13 H 0.660410 0.000024 -0.000083 0.001409 0.001393 0.000000 14 O 0.000024 8.101416 0.009650 0.001716 0.001701 0.000000 15 H -0.000083 0.009650 0.566995 -0.024012 -0.024037 0.000000 16 H 0.001409 0.001716 -0.024012 0.573834 -0.031337 0.000000 17 H 0.001393 0.001701 -0.024037 -0.031337 0.574152 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.003388 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.370792 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.038729 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005299 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004483 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005108 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.035090 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.042411 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.383453 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.374933 28 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.084893 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000039 0.000003 0.000000 0.000000 -0.000008 0.000002 6 C 0.001140 0.000026 0.000000 -0.000002 0.000054 -0.000033 7 O -0.021394 -0.001696 -0.000002 -0.000025 0.003229 0.001326 8 C 0.000081 -0.000003 0.000000 0.000000 -0.000012 0.000002 9 C -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000073 0.000002 -0.000002 0.000000 0.000002 0.000004 12 H -0.000018 0.000000 0.000000 0.000000 0.000005 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.370792 -0.038729 -0.005299 0.004483 -0.005108 -0.035090 19 C 4.969862 0.380128 -0.035217 -0.029895 -0.036045 0.366039 20 C 0.380128 5.095083 0.370149 0.362976 0.372418 -0.036801 21 H -0.035217 0.370149 0.538489 -0.029074 -0.029191 -0.004567 22 H -0.029895 0.362976 -0.029074 0.620368 -0.033459 -0.003002 23 H -0.036045 0.372418 -0.029191 -0.033459 0.583648 0.005273 24 H 0.366039 -0.036801 -0.004567 -0.003002 0.005273 0.584574 25 H 0.353590 -0.034346 0.005041 -0.002126 -0.004181 -0.032932 26 H -0.036581 -0.004520 0.000846 0.000091 0.002550 0.003437 27 H -0.028106 0.003687 0.000046 -0.000154 0.000022 -0.002285 28 Br -0.025531 -0.014464 0.019098 0.000159 0.000117 0.001814 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 C 0.000002 0.000003 0.000001 0.000000 5 C -0.000147 -0.000060 -0.000040 0.000001 6 C 0.000449 -0.000263 -0.000083 -0.000088 7 O 0.007253 -0.015091 -0.012337 0.002003 8 C 0.000163 0.002511 0.001126 -0.000285 9 C -0.000003 -0.000028 -0.000015 0.000003 10 H 0.000000 0.000001 0.000000 -0.000001 11 H -0.000009 0.001138 0.000911 0.001368 12 H 0.000084 0.000009 0.000005 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.042411 0.383453 0.374933 0.084893 19 C 0.353590 -0.036581 -0.028106 -0.025531 20 C -0.034346 -0.004520 0.003687 -0.014464 21 H 0.005041 0.000846 0.000046 0.019098 22 H -0.002126 0.000091 -0.000154 0.000159 23 H -0.004181 0.002550 0.000022 0.000117 24 H -0.032932 0.003437 -0.002285 0.001814 25 H 0.583198 0.002492 -0.000605 0.003185 26 H 0.002492 0.503161 -0.031212 -0.020264 27 H -0.000605 -0.031212 0.512613 -0.017089 28 Br 0.003185 -0.020264 -0.017089 35.572396 Mulliken charges: 1 1 C -0.533241 2 C 0.375218 3 C 0.066985 4 C -0.184230 5 C -0.205886 6 C 0.433326 7 O -0.621678 8 C -0.235082 9 C -0.168442 10 H 0.129657 11 H 0.122730 12 H 0.089369 13 H 0.090632 14 O -0.518377 15 H 0.147427 16 H 0.148165 17 H 0.147897 18 C -0.134840 19 C -0.228875 20 C -0.453914 21 H 0.169682 22 H 0.109659 23 H 0.140686 24 H 0.152239 25 H 0.161303 26 H 0.208329 27 H 0.198579 28 Br -0.607317 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089752 2 C 0.375218 3 C 0.066985 4 C -0.093598 5 C -0.116517 6 C 0.433326 7 O -0.621678 8 C -0.112352 9 C -0.038785 14 O -0.518377 18 C 0.272068 19 C 0.084666 20 C -0.033886 28 Br -0.607317 Electronic spatial extent (au): = 7130.6513 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4682 Y= 4.4144 Z= -0.1785 Tot= 5.0607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.0096 YY= -114.6664 ZZ= -100.2492 XY= -3.0507 XZ= 0.9188 YZ= 1.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7012 YY= 13.6420 ZZ= 28.0592 XY= -3.0507 XZ= 0.9188 YZ= 1.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.2687 YYY= -22.7698 ZZZ= -1.5046 XYY= 51.7757 XXY= 127.1714 XXZ= -12.9811 XZZ= 37.3003 YZZ= -14.0912 YYZ= -3.0136 XYZ= -7.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8790.3165 YYYY= -1205.9218 ZZZZ= -207.6169 XXXY= -318.7865 XXXZ= 34.5401 YYYX= -179.3537 YYYZ= -3.5594 ZZZX= -16.5358 ZZZY= -3.8358 XXYY= -1694.6553 XXZZ= -1277.0343 YYZZ= -235.6098 XXYZ= 12.0900 YYXZ= 4.3775 ZZXY= -33.8175 N-N= 1.074384779475D+03 E-N=-9.647106531346D+03 KE= 3.128710382827D+03 B after Tr= 0.049971 0.036366 0.079523 Rot= 0.999985 -0.003183 -0.004507 0.000065 Ang= -0.63 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 C,6,B7,7,A6,5,D5,0 C,3,B8,4,A7,5,D6,0 H,9,B9,3,A8,4,D7,0 H,8,B10,9,A9,3,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 C,19,B19,18,A18,1,D17,0 H,20,B20,19,A19,18,D18,0 H,20,B21,19,A20,18,D19,0 H,20,B22,19,A21,18,D20,0 H,19,B23,18,A22,20,D21,0 H,19,B24,18,A23,20,D22,0 H,18,B25,19,A24,20,D23,0 H,18,B26,19,A25,20,D24,0 Br,1,B27,2,A26,3,D25,0 Variables: B1=1.53373068 B2=1.46388688 B3=1.41544533 B4=1.37928829 B5=1.43588987 B6=1.28999298 B7=1.43540619 B8=1.41421426 B9=1.08689056 B10=1.08621263 B11=1.08723553 B12=1.08842734 B13=1.23438145 B14=1.09244772 B15=1.09690603 B16=1.09694329 B17=8.13443749 B18=1.50680277 B19=1.52918185 B20=1.09490041 B21=1.09722486 B22=1.09658553 B23=1.09390777 B24=1.09605941 B25=1.07526271 B26=1.07627538 B27=10.05443285 A1=118.58636781 A2=123.51870796 A3=121.66481037 A4=121.90706731 A5=119.54221557 A6=124.56747771 A7=116.95931167 A8=117.43662572 A9=119.8075351 A10=117.02066972 A11=118.55810203 A12=123.06996033 A13=108.25752221 A14=111.47121832 A15=111.48255276 A16=38.43568859 A17=126.16413996 A18=112.78636064 A19=109.58992592 A20=111.2347308 A21=110.39139374 A22=108.53766547 A23=107.00703141 A24=121.4524552 A25=120.60276201 A26=28.37850516 D1=-0.19039937 D2=-179.99639911 D3=0.0339148 D4=179.8152263 D5=179.79294662 D6=-0.0465615 D7=-179.9052205 D8=-179.784328 D9=-0.19694793 D10=179.97623013 D11=179.82771401 D12=-179.80840446 D13=-59.66269987 D14=60.06430826 D15=-1.1476882 D16=-176.96953797 D17=93.8119772 D18=59.77108797 D19=-179.98858179 D20=-60.09746183 D21=122.49408861 D22=-121.41968842 D23=10.21575238 D24=-171.19483494 D25=-3.56906175 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C11H14Br1O2(1-)\BESSELMAN\29- Nov-2018\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Conn ectivity FREQ\\C11H14O2Br SN2 TS\\-1,1\C,-0.097138319,0.034814647,0.05 90124126\C,-0.0219313419,-0.0161319268,1.5900506686\C,1.2963003687,-0. 0400615886,2.2261774842\C,2.5132898868,-0.0226288202,1.5036000925\C,3. 7352869944,-0.0463798285,2.1428145609\C,3.8423934978,-0.0907536341,3.5 740164609\O,5.0089716028,-0.1151985635,4.1240890594\C,2.6014095749,-0. 1088818802,4.2951414192\C,1.3887096729,-0.0840595063,3.6366833096\H,0. 458859895,-0.0992995602,4.1992472708\H,2.6258647614,-0.1461142684,5.38 04402565\H,4.664295266,-0.0319204871,1.5781769205\H,2.4956467722,0.011 2798435,0.4158441496\O,-1.0782834088,-0.0347115419,2.2283865339\H,-1.1 501088135,0.050185483,-0.2316057273\H,0.4000286454,0.9284030637,-0.337 8850538\H,0.3900283017,-0.8361726236,-0.3963274962\C,5.2650699257,-0.0 78218131,6.174813224\C,6.7632809167,0.0173329778,6.0456296011\C,7.2795 654462,1.4499682824,6.184926081\H,7.0003170648,1.8470224493,7.16634099 16\H,8.3716444762,1.4901483238,6.0866848435\H,6.8454051492,2.089861329 ,5.407403381\H,7.2194591306,-0.6253533759,6.8042401113\H,7.0266411678, -0.3870583278,5.06152835\H,4.6455376553,0.8005792227,6.1840261181\H,4. 7806546352,-1.0372142391,6.2383505252\Br,5.1010703421,0.0358337104,8.6 65419651\\Version=EM64L-G09RevD.01\State=1-A\HF=-3149.8094562\RMSD=6.8 95e-09\RMSF=6.719e-06\Dipole=0.740987,0.0943285,-1.8456139\Quadrupole= -8.2794917,20.8798888,-12.6003971,-1.1474594,-20.5553439,-0.6503071\PG =C01 [X(C11H14Br1O2)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 2 hours 29 minutes 20.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 05:40:20 2018. 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=-5,116=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: "/scratch/webmo-13362/317263/Gau-3968.chk" ----------------- C11H14O2Br SN2 TS ----------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1407965553,0.0661059682,0.0907759054 C,0,-0.0655895783,0.0151593944,1.6218141614 C,0,1.2526421324,-0.0087702673,2.257940977 C,0,2.4696316505,0.008662501,1.5353635853 C,0,3.6916287581,-0.0150885073,2.1745780537 C,0,3.7987352614,-0.0594623128,3.6057799537 O,0,4.9653133664,-0.0839072422,4.1558525522 C,0,2.5577513385,-0.0775905589,4.326904912 C,0,1.3450514366,-0.0527681851,3.6684468024 H,0,0.4152016586,-0.0680082389,4.2310107637 H,0,2.5822065251,-0.1148229471,5.4122037493 H,0,4.6206370296,-0.0006291659,1.6099404133 H,0,2.4519885358,0.0425711647,0.4476076424 O,0,-1.1219416452,-0.0034202207,2.2601500267 H,0,-1.1937670498,0.0814768043,-0.1998422345 H,0,0.3563704091,0.959694385,-0.3061215609 H,0,0.3463700653,-0.8048813024,-0.3645640034 C,0,5.2214116893,-0.0469268097,6.2065767168 C,0,6.7196226803,0.048624299,6.0773930939 C,0,7.2359072098,1.4812596036,6.2166895738 H,0,6.9566588284,1.8783137706,7.1981044844 H,0,8.3279862398,1.5214396451,6.1184483363 H,0,6.8017469128,2.1211526502,5.4391668738 H,0,7.1758008942,-0.5940620547,6.8360036041 H,0,6.9829829314,-0.3557670066,5.0932918428 H,0,4.6018794189,0.831870544,6.2157896109 H,0,4.7369963988,-1.0059229178,6.270114018 Br,0,5.0574121057,0.0671250317,8.6971831438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5337 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4639 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2344 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4154 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4142 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3793 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4359 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.29 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4354 calculate D2E/DX2 analytically ! ! R15 R(7,18) 2.067 calculate D2E/DX2 analytically ! ! R16 R(7,25) 2.2414 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3802 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.5068 calculate D2E/DX2 analytically ! ! R21 R(18,26) 1.0753 calculate D2E/DX2 analytically ! ! R22 R(18,27) 1.0763 calculate D2E/DX2 analytically ! ! R23 R(18,28) 2.4986 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.5292 calculate D2E/DX2 analytically ! ! R25 R(19,24) 1.0939 calculate D2E/DX2 analytically ! ! R26 R(19,25) 1.0961 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0949 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0972 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0966 calculate D2E/DX2 analytically ! ! R30 R(24,28) 2.8963 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.2575 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.4826 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.217 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.1965 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.1785 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5864 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 118.3437 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.07 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.5187 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.522 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 116.9593 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.6648 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.7771 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.5581 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.9071 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 121.0723 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.0207 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.5422 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 115.89 calculate D2E/DX2 analytically ! ! A21 A(7,6,8) 124.5675 calculate D2E/DX2 analytically ! ! A22 A(6,7,18) 122.3282 calculate D2E/DX2 analytically ! ! A23 A(18,7,25) 58.3775 calculate D2E/DX2 analytically ! ! A24 A(6,8,9) 121.3153 calculate D2E/DX2 analytically ! ! A25 A(6,8,11) 118.8769 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 119.8075 calculate D2E/DX2 analytically ! ! A27 A(3,9,8) 122.2635 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 117.4366 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 120.2998 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 92.2505 calculate D2E/DX2 analytically ! ! A31 A(7,18,26) 87.2336 calculate D2E/DX2 analytically ! ! A32 A(7,18,27) 89.2473 calculate D2E/DX2 analytically ! ! A33 A(19,18,26) 121.4525 calculate D2E/DX2 analytically ! ! A34 A(19,18,27) 120.6028 calculate D2E/DX2 analytically ! ! A35 A(19,18,28) 98.501 calculate D2E/DX2 analytically ! ! A36 A(26,18,27) 117.9304 calculate D2E/DX2 analytically ! ! A37 A(26,18,28) 85.2008 calculate D2E/DX2 analytically ! ! A38 A(27,18,28) 87.2651 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 112.7864 calculate D2E/DX2 analytically ! ! A40 A(18,19,24) 108.5377 calculate D2E/DX2 analytically ! ! A41 A(18,19,25) 107.007 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 110.2707 calculate D2E/DX2 analytically ! ! A43 A(20,19,25) 110.2624 calculate D2E/DX2 analytically ! ! A44 A(24,19,25) 107.7994 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 109.5899 calculate D2E/DX2 analytically ! ! A46 A(19,20,22) 111.2347 calculate D2E/DX2 analytically ! ! A47 A(19,20,23) 110.3914 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 108.7128 calculate D2E/DX2 analytically ! ! A49 A(21,20,23) 108.842 calculate D2E/DX2 analytically ! ! A50 A(22,20,23) 108.0116 calculate D2E/DX2 analytically ! ! A51 A(19,24,28) 90.3727 calculate D2E/DX2 analytically ! ! A52 A(7,25,19) 96.5733 calculate D2E/DX2 analytically ! ! A53 A(18,28,24) 45.6556 calculate D2E/DX2 analytically ! ! A54 L(6,7,25,18,-1) 180.7057 calculate D2E/DX2 analytically ! ! A55 L(7,18,28,19,-1) 190.7515 calculate D2E/DX2 analytically ! ! A56 L(6,7,25,18,-2) 173.1055 calculate D2E/DX2 analytically ! ! A57 L(7,18,28,19,-2) 177.6894 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -179.8084 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.1743 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6627 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3201 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 60.0643 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -119.9529 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.1904 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 179.861 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 179.8277 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,9) -0.1209 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.062 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,5) -0.0466 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,13) -179.9882 calculate D2E/DX2 analytically ! ! D15 D(2,3,9,8) 179.9736 calculate D2E/DX2 analytically ! ! D16 D(2,3,9,10) 0.0467 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,8) 0.0216 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,10) -179.9052 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0339 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -179.9534 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 179.9762 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) -0.0111 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 179.8152 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,8) 0.0047 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -0.1969 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,8) 179.9926 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,18) 176.6788 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,18) -3.5283 calculate D2E/DX2 analytically ! ! D29 D(5,6,8,9) -0.0295 calculate D2E/DX2 analytically ! ! D30 D(5,6,8,11) 179.7731 calculate D2E/DX2 analytically ! ! D31 D(7,6,8,9) -179.8292 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,11) -0.0267 calculate D2E/DX2 analytically ! ! D33 D(5,6,25,19) 158.0609 calculate D2E/DX2 analytically ! ! D34 D(8,6,25,19) -26.8338 calculate D2E/DX2 analytically ! ! D35 D(6,7,18,19) -174.4669 calculate D2E/DX2 analytically ! ! D36 D(6,7,18,26) -53.074 calculate D2E/DX2 analytically ! ! D37 D(6,7,18,27) 64.9356 calculate D2E/DX2 analytically ! ! D38 D(25,7,18,19) 12.4276 calculate D2E/DX2 analytically ! ! D39 D(25,7,18,26) 133.8205 calculate D2E/DX2 analytically ! ! D40 D(25,7,18,27) -108.1699 calculate D2E/DX2 analytically ! ! D41 D(18,7,25,19) -17.3124 calculate D2E/DX2 analytically ! ! D42 D(6,7,28,24) 166.5924 calculate D2E/DX2 analytically ! ! D43 D(25,7,28,24) -6.9075 calculate D2E/DX2 analytically ! ! D44 D(6,8,9,3) 0.0164 calculate D2E/DX2 analytically ! ! D45 D(6,8,9,10) 179.9412 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,3) -179.7843 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,10) 0.1405 calculate D2E/DX2 analytically ! ! D48 D(7,18,19,20) 98.3485 calculate D2E/DX2 analytically ! ! D49 D(7,18,19,24) -139.1574 calculate D2E/DX2 analytically ! ! D50 D(7,18,19,25) -23.0711 calculate D2E/DX2 analytically ! ! D51 D(26,18,19,20) 10.2158 calculate D2E/DX2 analytically ! ! D52 D(26,18,19,24) 132.7098 calculate D2E/DX2 analytically ! ! D53 D(26,18,19,25) -111.2039 calculate D2E/DX2 analytically ! ! D54 D(27,18,19,20) -171.1948 calculate D2E/DX2 analytically ! ! D55 D(27,18,19,24) -48.7007 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,25) 67.3855 calculate D2E/DX2 analytically ! ! D57 D(28,18,19,20) -79.3408 calculate D2E/DX2 analytically ! ! D58 D(28,18,19,24) 43.1533 calculate D2E/DX2 analytically ! ! D59 D(28,18,19,25) 159.2395 calculate D2E/DX2 analytically ! ! D60 D(19,18,28,24) -20.0274 calculate D2E/DX2 analytically ! ! D61 D(26,18,28,24) -141.1515 calculate D2E/DX2 analytically ! ! D62 D(27,18,28,24) 100.5156 calculate D2E/DX2 analytically ! ! D63 D(18,19,20,21) 59.7711 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,22) -179.9886 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,23) -60.0975 calculate D2E/DX2 analytically ! ! D66 D(24,19,20,21) -61.7463 calculate D2E/DX2 analytically ! ! D67 D(24,19,20,22) 58.4941 calculate D2E/DX2 analytically ! ! D68 D(24,19,20,23) 178.3852 calculate D2E/DX2 analytically ! ! D69 D(25,19,20,21) 179.3259 calculate D2E/DX2 analytically ! ! D70 D(25,19,20,22) -60.4338 calculate D2E/DX2 analytically ! ! D71 D(25,19,20,23) 59.4573 calculate D2E/DX2 analytically ! ! D72 D(18,19,24,28) -35.7014 calculate D2E/DX2 analytically ! ! D73 D(20,19,24,28) 88.3064 calculate D2E/DX2 analytically ! ! D74 D(25,19,24,28) -151.2745 calculate D2E/DX2 analytically ! ! D75 D(18,19,25,7) 21.3151 calculate D2E/DX2 analytically ! ! D76 D(20,19,25,7) -101.6849 calculate D2E/DX2 analytically ! ! D77 D(24,19,25,7) 137.8909 calculate D2E/DX2 analytically ! ! D78 D(19,24,28,18) 27.8113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140797 0.066106 0.090776 2 6 0 -0.065590 0.015159 1.621814 3 6 0 1.252642 -0.008770 2.257941 4 6 0 2.469632 0.008663 1.535364 5 6 0 3.691629 -0.015089 2.174578 6 6 0 3.798735 -0.059462 3.605780 7 8 0 4.965313 -0.083907 4.155853 8 6 0 2.557751 -0.077591 4.326905 9 6 0 1.345051 -0.052768 3.668447 10 1 0 0.415202 -0.068008 4.231011 11 1 0 2.582207 -0.114823 5.412204 12 1 0 4.620637 -0.000629 1.609940 13 1 0 2.451989 0.042571 0.447608 14 8 0 -1.121942 -0.003420 2.260150 15 1 0 -1.193767 0.081477 -0.199842 16 1 0 0.356370 0.959694 -0.306122 17 1 0 0.346370 -0.804881 -0.364564 18 6 0 5.221412 -0.046927 6.206577 19 6 0 6.719623 0.048624 6.077393 20 6 0 7.235907 1.481260 6.216690 21 1 0 6.956659 1.878314 7.198104 22 1 0 8.327986 1.521440 6.118448 23 1 0 6.801747 2.121153 5.439167 24 1 0 7.175801 -0.594062 6.836004 25 1 0 6.982983 -0.355767 5.093292 26 1 0 4.601879 0.831871 6.215790 27 1 0 4.736996 -1.005923 6.270114 28 35 0 5.057412 0.067125 8.697183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533731 0.000000 3 C 2.577573 1.463887 0.000000 4 C 2.984036 2.536703 1.415445 0.000000 5 C 4.363062 3.797783 2.440419 1.379288 0.000000 6 C 5.281187 4.344502 2.881290 2.461256 1.435890 7 O 6.528377 5.633928 4.170329 3.619939 2.356365 8 C 5.024699 3.769355 2.447173 2.794263 2.433536 9 C 3.875771 2.486610 1.414214 2.412156 2.781994 10 H 4.179553 2.654427 2.144253 3.390144 3.868681 11 H 5.980391 4.625448 3.424670 3.880440 3.423884 12 H 4.998356 4.686268 3.429776 2.152318 1.087236 13 H 2.617330 2.778077 2.172182 1.088427 2.126607 14 O 2.381945 1.234381 2.374591 3.663995 4.814345 15 H 1.092448 2.143738 3.468971 4.054224 5.432705 16 H 1.096906 2.187952 2.883686 2.959967 4.269429 17 H 1.096943 2.188122 2.886634 2.963076 4.273379 18 C 8.134437 6.998306 5.598599 5.421772 4.312570 19 C 9.105232 8.117414 6.669287 6.220454 4.940119 20 C 9.692535 8.750668 7.327438 6.841106 5.580290 21 H 10.206473 9.158511 7.778310 7.462951 6.283408 22 H 10.496243 9.640576 8.203996 7.590354 6.277806 23 H 9.001523 8.134353 6.741612 6.202380 4.989379 24 H 9.973290 8.944085 7.508997 7.113936 5.848380 25 H 8.715009 7.865820 6.402845 5.758646 4.412252 26 H 7.784290 6.599765 5.252488 5.208698 4.228154 27 H 7.945208 6.761223 5.406715 5.346792 4.341424 28 Br 10.054433 8.735485 7.479697 7.615227 6.664571 6 7 8 9 10 6 C 0.000000 7 O 1.289993 0.000000 8 C 1.435406 2.413639 0.000000 9 C 2.454493 3.653058 1.380154 0.000000 10 H 3.440826 4.550760 2.144716 1.086891 0.000000 11 H 2.178572 2.694174 1.086213 2.138946 2.468465 12 H 2.159250 2.570487 3.412230 3.869060 4.955829 13 H 3.434849 4.481504 3.882599 3.407081 4.298240 14 O 5.101659 6.376115 4.221033 2.841090 2.500255 15 H 6.279148 7.545442 5.881380 4.628961 4.716310 16 H 5.309570 6.499282 5.233256 4.218977 4.652441 17 H 5.313954 6.502969 5.237274 4.222347 4.654785 18 C 2.964508 2.066984 3.260244 4.633390 5.196437 19 C 3.827811 2.605280 4.516781 5.890613 6.570271 20 C 4.583102 3.442730 5.280762 6.599164 7.270844 21 H 5.160645 4.131715 5.605331 6.904904 7.441940 22 H 5.415429 4.211471 6.249971 7.565845 8.288602 23 H 4.139380 3.143513 4.907453 6.134893 6.858573 24 H 4.703692 3.511370 5.280975 6.657631 7.264188 25 H 3.527027 2.241359 4.499712 5.823080 6.630391 26 H 2.872571 2.283435 2.928048 4.228294 4.719894 27 H 2.979060 2.317832 3.063817 4.379779 4.869860 28 Br 5.246206 4.544775 5.036723 6.251735 6.443219 11 12 13 14 15 11 H 0.000000 12 H 4.315721 0.000000 13 H 4.968797 2.460878 0.000000 14 O 4.865035 5.779272 4.007543 0.000000 15 H 6.766947 6.090103 3.703004 2.462504 0.000000 16 H 6.229621 4.772576 2.408493 3.114281 1.784793 17 H 6.232671 4.776489 2.410690 3.112459 1.784597 18 C 2.756999 4.635961 6.390887 7.470897 9.067150 19 C 4.193734 4.936223 7.064504 8.721478 10.100817 20 C 4.985139 5.500706 7.631383 9.365475 10.686004 21 H 5.128145 6.341530 8.320530 9.653399 11.152923 22 H 6.015823 6.032228 8.298966 10.320504 11.517729 23 H 4.775441 4.891030 6.939493 8.798000 9.994346 24 H 4.833010 5.847458 7.970653 9.494200 10.954869 25 H 4.418890 4.223806 6.501613 8.593058 9.750266 26 H 2.370877 4.680519 6.206202 7.007633 8.678303 27 H 2.484590 4.768792 6.342096 7.170215 8.844022 28 Br 4.117139 7.101012 8.651262 8.923272 10.873569 16 17 18 19 20 16 H 0.000000 17 H 1.765572 0.000000 18 C 8.191285 8.217081 0.000000 19 C 9.059265 9.101958 1.506803 0.000000 20 C 9.494584 9.798217 2.528566 1.529182 0.000000 21 H 10.035989 10.396606 2.775025 2.158690 1.094900 22 H 10.253649 10.542647 3.481141 2.181216 1.097225 23 H 8.712072 9.160614 2.790510 2.170127 1.096586 24 H 9.996437 9.926416 2.124893 1.093908 2.166592 25 H 8.648474 8.604332 2.106637 1.096059 2.168101 26 H 7.783059 8.005584 1.075263 2.262181 2.712897 27 H 8.142506 7.958453 1.076275 2.253890 3.526115 28 Br 10.195880 10.250345 2.498604 3.102674 3.591443 21 22 23 24 25 21 H 0.000000 22 H 1.781448 0.000000 23 H 1.782366 1.774961 0.000000 24 H 2.508343 2.513516 3.076274 0.000000 25 H 3.069535 2.526635 2.507510 1.769465 0.000000 26 H 2.757711 3.790627 2.665485 3.007162 2.887930 27 H 3.755914 4.393833 3.838264 2.537248 2.617646 28 Br 3.022380 4.411526 4.228050 2.896330 4.107882 26 27 28 26 H 0.000000 27 H 1.843554 0.000000 28 Br 2.636221 2.672969 0.000000 Stoichiometry C11H14BrO2(1-) Framework group C1[X(C11H14BrO2)] Deg. of freedom 78 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 -6.037857 0.111036 0.137325 2 6 0 -4.799513 -0.793787 0.148655 3 6 0 -3.479362 -0.176026 0.012503 4 6 0 -3.279889 1.217633 -0.133825 5 6 0 -2.017575 1.759156 -0.259330 6 6 0 -0.836836 0.942126 -0.249460 7 8 0 0.321307 1.496499 -0.373783 8 6 0 -1.052485 -0.469235 -0.101315 9 6 0 -2.323938 -0.991427 0.023377 10 1 0 -2.468248 -2.063025 0.133751 11 1 0 -0.192768 -1.133045 -0.091297 12 1 0 -1.875432 2.831314 -0.370485 13 1 0 -4.137362 1.887867 -0.147987 14 8 0 -4.964090 -2.010838 0.272752 15 1 0 -6.923015 -0.518819 0.252306 16 1 0 -6.007439 0.843459 0.953311 17 1 0 -6.115315 0.674220 -0.800817 18 6 0 2.080597 0.416355 -0.270779 19 6 0 2.920945 1.665001 -0.342571 20 6 0 3.398228 2.137467 1.031246 21 1 0 4.000674 1.352780 1.500428 22 1 0 4.006664 3.046874 0.949460 23 1 0 2.540965 2.360061 1.677814 24 1 0 3.777169 1.470924 -0.995142 25 1 0 2.306226 2.438273 -0.817459 26 1 0 1.727844 0.030728 0.668927 27 1 0 1.796353 -0.105147 -1.168337 28 35 0 3.922059 -1.254616 -0.026034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0633056 0.1546956 0.1374109 Standard basis: 6-31G(d) (6D, 7F) There are 253 symmetry adapted cartesian basis functions of A symmetry. There are 253 symmetry adapted basis functions of A symmetry. 253 basis functions, 503 primitive gaussians, 253 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1074.3847794747 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 253 RedAO= T EigKep= 4.53D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Initial guess from the checkpoint file: "/scratch/webmo-13362/317263/Gau-3968.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) = -3149.80945623 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 253 NBasis= 253 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 253 NOA= 66 NOB= 66 NVA= 187 NVB= 187 **** Warning!!: The largest alpha MO coefficient is 0.19682578D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 29 passes. Estimated number of processors is: 10 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.42D-14 1.15D-09 XBig12= 3.93D+02 1.41D+01. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 87 vectors produced by pass 1 Test12= 1.42D-14 1.15D-09 XBig12= 6.48D+01 2.37D+00. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 85 vectors produced by pass 2 Test12= 1.42D-14 1.15D-09 XBig12= 6.87D-01 9.50D-02. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 1.42D-14 1.15D-09 XBig12= 1.84D-03 5.22D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.42D-14 1.15D-09 XBig12= 2.09D-06 1.30D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 60 vectors produced by pass 5 Test12= 1.42D-14 1.15D-09 XBig12= 1.88D-09 4.98D-06. 13 vectors produced by pass 6 Test12= 1.42D-14 1.15D-09 XBig12= 1.51D-12 1.21D-07. 2 vectors produced by pass 7 Test12= 1.42D-14 1.15D-09 XBig12= 1.37D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.13D-14 Solved reduced A of dimension 502 with 87 vectors. Isotropic polarizability for W= 0.000000 175.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -482.69120 -61.65337 -56.17279 -56.17116 -56.17108 Alpha occ. eigenvalues -- -19.00401 -18.98741 -10.14996 -10.12674 -10.11825 Alpha occ. eigenvalues -- -10.08528 -10.07766 -10.07185 -10.06931 -10.06481 Alpha occ. eigenvalues -- -10.05967 -10.05694 -10.05447 -8.36376 -6.31269 Alpha occ. eigenvalues -- -6.30751 -6.30742 -2.42917 -2.42780 -2.42773 Alpha occ. eigenvalues -- -2.42361 -2.42360 -0.90134 -0.86617 -0.71858 Alpha occ. eigenvalues -- -0.67385 -0.64158 -0.62068 -0.59468 -0.57273 Alpha occ. eigenvalues -- -0.52955 -0.48606 -0.48198 -0.46785 -0.42617 Alpha occ. eigenvalues -- -0.37254 -0.34949 -0.34741 -0.33921 -0.33183 Alpha occ. eigenvalues -- -0.32387 -0.31410 -0.30459 -0.29676 -0.29051 Alpha occ. eigenvalues -- -0.27807 -0.26509 -0.25332 -0.24575 -0.24080 Alpha occ. eigenvalues -- -0.23477 -0.22507 -0.22290 -0.18609 -0.15158 Alpha occ. eigenvalues -- -0.13183 -0.12496 -0.09514 -0.09408 -0.09192 Alpha occ. eigenvalues -- -0.07348 Alpha virt. eigenvalues -- 0.08156 0.10631 0.12427 0.18431 0.19711 Alpha virt. eigenvalues -- 0.21713 0.23126 0.24816 0.25140 0.26114 Alpha virt. eigenvalues -- 0.26852 0.26975 0.27906 0.28331 0.28976 Alpha virt. eigenvalues -- 0.29899 0.30698 0.31363 0.31903 0.32901 Alpha virt. eigenvalues -- 0.35361 0.37934 0.38861 0.40162 0.41916 Alpha virt. eigenvalues -- 0.45118 0.45689 0.47594 0.50282 0.52228 Alpha virt. eigenvalues -- 0.58499 0.59826 0.61132 0.62514 0.62902 Alpha virt. eigenvalues -- 0.63051 0.63747 0.65364 0.65624 0.66172 Alpha virt. eigenvalues -- 0.66673 0.67544 0.67941 0.68400 0.69338 Alpha virt. eigenvalues -- 0.70142 0.70775 0.70989 0.71593 0.72312 Alpha virt. eigenvalues -- 0.72916 0.75187 0.75567 0.75947 0.77892 Alpha virt. eigenvalues -- 0.78041 0.79565 0.80234 0.81898 0.83102 Alpha virt. eigenvalues -- 0.85295 0.85566 0.87961 0.90169 0.93106 Alpha virt. eigenvalues -- 0.94131 0.94496 0.96647 0.97215 0.97576 Alpha virt. eigenvalues -- 0.97835 0.98849 0.99214 1.01398 1.01739 Alpha virt. eigenvalues -- 1.03651 1.04928 1.06315 1.06938 1.07332 Alpha virt. eigenvalues -- 1.08365 1.09002 1.10294 1.11344 1.12067 Alpha virt. eigenvalues -- 1.14220 1.14786 1.15819 1.20062 1.21118 Alpha virt. eigenvalues -- 1.24620 1.26359 1.27669 1.30410 1.33762 Alpha virt. eigenvalues -- 1.37405 1.38289 1.43525 1.45016 1.45379 Alpha virt. eigenvalues -- 1.51326 1.53348 1.53973 1.54819 1.57529 Alpha virt. eigenvalues -- 1.58137 1.60317 1.61232 1.63846 1.65684 Alpha virt. eigenvalues -- 1.68644 1.76684 1.77160 1.78805 1.81533 Alpha virt. eigenvalues -- 1.84625 1.88333 1.88770 1.89520 1.94067 Alpha virt. eigenvalues -- 1.94949 1.95503 1.97218 2.00818 2.03363 Alpha virt. eigenvalues -- 2.04274 2.04590 2.07424 2.08364 2.08952 Alpha virt. eigenvalues -- 2.10288 2.11031 2.13212 2.16167 2.16711 Alpha virt. eigenvalues -- 2.17899 2.20243 2.22063 2.25725 2.26625 Alpha virt. eigenvalues -- 2.27627 2.34444 2.35088 2.36210 2.37913 Alpha virt. eigenvalues -- 2.39293 2.40175 2.44043 2.45097 2.46821 Alpha virt. eigenvalues -- 2.50467 2.51134 2.54825 2.56846 2.62386 Alpha virt. eigenvalues -- 2.70478 2.71671 2.72344 2.75190 2.76133 Alpha virt. eigenvalues -- 2.79285 2.79454 2.82248 2.88879 2.91772 Alpha virt. eigenvalues -- 2.97937 3.07761 3.08707 3.16348 3.18130 Alpha virt. eigenvalues -- 3.32599 3.52830 4.08964 4.18772 4.23220 Alpha virt. eigenvalues -- 4.24813 4.25956 4.33220 4.37958 4.44220 Alpha virt. eigenvalues -- 4.45259 4.55005 4.60532 4.70484 4.91876 Alpha virt. eigenvalues -- 8.82176 73.08991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449662 0.283367 -0.127393 -0.013838 -0.000238 -0.000012 2 C 0.283367 4.590408 0.313197 -0.043332 0.004748 -0.000045 3 C -0.127393 0.313197 5.046785 0.480436 -0.023964 -0.030884 4 C -0.013838 -0.043332 0.480436 5.091058 0.493730 -0.013509 5 C -0.000238 0.004748 -0.023964 0.493730 5.130214 0.485851 6 C -0.000012 -0.000045 -0.030884 -0.013509 0.485851 4.406314 7 O 0.000000 0.000000 0.000132 0.004858 -0.064583 0.378013 8 C -0.000113 0.008048 -0.024486 -0.036541 -0.079194 0.403494 9 C 0.011950 -0.032233 0.459965 -0.079665 -0.033990 0.008005 10 H 0.000786 -0.010365 -0.045766 0.006516 0.000370 0.002702 11 H 0.000002 -0.000144 0.003357 0.000657 0.005687 -0.037626 12 H 0.000005 -0.000096 0.004424 -0.049205 0.331687 -0.034486 13 H 0.008282 -0.014981 -0.042205 0.337853 -0.045421 0.004099 14 O -0.102247 0.575981 -0.091800 0.004384 -0.000037 -0.000014 15 H 0.337882 -0.019045 0.005145 0.000256 0.000002 0.000000 16 H 0.342573 -0.015401 0.003078 0.000297 0.000091 0.000004 17 H 0.342573 -0.015326 0.002998 0.000303 0.000091 0.000004 18 C 0.000000 0.000000 -0.000004 -0.000036 0.001130 -0.006437 19 C 0.000000 0.000000 0.000000 0.000001 -0.000039 0.001140 20 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000026 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 23 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000054 24 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000033 25 H 0.000000 0.000000 0.000000 0.000002 -0.000147 0.000449 26 H 0.000000 0.000000 -0.000001 0.000003 -0.000060 -0.000263 27 H 0.000000 0.000000 0.000000 0.000001 -0.000040 -0.000083 28 Br 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000088 7 8 9 10 11 12 1 C 0.000000 -0.000113 0.011950 0.000786 0.000002 0.000005 2 C 0.000000 0.008048 -0.032233 -0.010365 -0.000144 -0.000096 3 C 0.000132 -0.024486 0.459965 -0.045766 0.003357 0.004424 4 C 0.004858 -0.036541 -0.079665 0.006516 0.000657 -0.049205 5 C -0.064583 -0.079194 -0.033990 0.000370 0.005687 0.331687 6 C 0.378013 0.403494 0.008005 0.002702 -0.037626 -0.034486 7 O 8.357002 -0.066403 0.004952 -0.000052 -0.005401 0.001802 8 C -0.066403 5.294273 0.417976 -0.041651 0.350759 0.009282 9 C 0.004952 0.417976 5.103873 0.346347 -0.044832 -0.000105 10 H -0.000052 -0.041651 0.346347 0.600394 -0.005528 0.000020 11 H -0.005401 0.350759 -0.044832 -0.005528 0.605741 -0.000182 12 H 0.001802 0.009282 -0.000105 0.000020 -0.000182 0.655602 13 H -0.000077 -0.000294 0.007250 -0.000215 0.000017 -0.008093 14 O 0.000000 0.001177 -0.000431 0.016857 0.000000 0.000000 15 H 0.000000 0.000002 -0.000162 -0.000021 0.000000 0.000000 16 H 0.000000 -0.000006 -0.000384 -0.000023 0.000000 -0.000006 17 H 0.000000 -0.000005 -0.000379 -0.000023 0.000000 -0.000006 18 C 0.048170 -0.004818 0.000356 -0.000005 0.001276 -0.000097 19 C -0.021394 0.000081 -0.000007 0.000000 0.000073 -0.000018 20 C -0.001696 -0.000003 0.000000 0.000000 0.000002 0.000000 21 H -0.000002 0.000000 0.000000 0.000000 -0.000002 0.000000 22 H -0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.003229 -0.000012 0.000000 0.000000 0.000002 0.000005 24 H 0.001326 0.000002 0.000000 0.000000 0.000004 0.000000 25 H 0.007253 0.000163 -0.000003 0.000000 -0.000009 0.000084 26 H -0.015091 0.002511 -0.000028 0.000001 0.001138 0.000009 27 H -0.012337 0.001126 -0.000015 0.000000 0.000911 0.000005 28 Br 0.002003 -0.000285 0.000003 -0.000001 0.001368 0.000000 13 14 15 16 17 18 1 C 0.008282 -0.102247 0.337882 0.342573 0.342573 0.000000 2 C -0.014981 0.575981 -0.019045 -0.015401 -0.015326 0.000000 3 C -0.042205 -0.091800 0.005145 0.003078 0.002998 -0.000004 4 C 0.337853 0.004384 0.000256 0.000297 0.000303 -0.000036 5 C -0.045421 -0.000037 0.000002 0.000091 0.000091 0.001130 6 C 0.004099 -0.000014 0.000000 0.000004 0.000004 -0.006437 7 O -0.000077 0.000000 0.000000 0.000000 0.000000 0.048170 8 C -0.000294 0.001177 0.000002 -0.000006 -0.000005 -0.004818 9 C 0.007250 -0.000431 -0.000162 -0.000384 -0.000379 0.000356 10 H -0.000215 0.016857 -0.000021 -0.000023 -0.000023 -0.000005 11 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.001276 12 H -0.008093 0.000000 0.000000 -0.000006 -0.000006 -0.000097 13 H 0.660410 0.000024 -0.000083 0.001409 0.001393 0.000000 14 O 0.000024 8.101415 0.009650 0.001716 0.001701 0.000000 15 H -0.000083 0.009650 0.566995 -0.024012 -0.024037 0.000000 16 H 0.001409 0.001716 -0.024012 0.573834 -0.031337 0.000000 17 H 0.001393 0.001701 -0.024037 -0.031337 0.574152 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.003388 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.370792 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.038729 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005299 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004483 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005108 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.035090 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.042411 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.383453 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.374933 28 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.084893 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000039 0.000003 0.000000 0.000000 -0.000008 0.000002 6 C 0.001140 0.000026 0.000000 -0.000002 0.000054 -0.000033 7 O -0.021394 -0.001696 -0.000002 -0.000025 0.003229 0.001326 8 C 0.000081 -0.000003 0.000000 0.000000 -0.000012 0.000002 9 C -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000073 0.000002 -0.000002 0.000000 0.000002 0.000004 12 H -0.000018 0.000000 0.000000 0.000000 0.000005 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.370792 -0.038729 -0.005299 0.004483 -0.005108 -0.035090 19 C 4.969862 0.380128 -0.035217 -0.029895 -0.036045 0.366039 20 C 0.380128 5.095082 0.370149 0.362976 0.372418 -0.036801 21 H -0.035217 0.370149 0.538489 -0.029074 -0.029191 -0.004567 22 H -0.029895 0.362976 -0.029074 0.620368 -0.033459 -0.003002 23 H -0.036045 0.372418 -0.029191 -0.033459 0.583648 0.005273 24 H 0.366039 -0.036801 -0.004567 -0.003002 0.005273 0.584575 25 H 0.353590 -0.034346 0.005041 -0.002126 -0.004181 -0.032932 26 H -0.036581 -0.004520 0.000846 0.000091 0.002550 0.003437 27 H -0.028106 0.003687 0.000046 -0.000154 0.000022 -0.002285 28 Br -0.025531 -0.014464 0.019098 0.000159 0.000117 0.001814 25 26 27 28 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 C 0.000002 0.000003 0.000001 0.000000 5 C -0.000147 -0.000060 -0.000040 0.000001 6 C 0.000449 -0.000263 -0.000083 -0.000088 7 O 0.007253 -0.015091 -0.012337 0.002003 8 C 0.000163 0.002511 0.001126 -0.000285 9 C -0.000003 -0.000028 -0.000015 0.000003 10 H 0.000000 0.000001 0.000000 -0.000001 11 H -0.000009 0.001138 0.000911 0.001368 12 H 0.000084 0.000009 0.000005 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.042411 0.383453 0.374933 0.084893 19 C 0.353590 -0.036581 -0.028106 -0.025531 20 C -0.034346 -0.004520 0.003687 -0.014464 21 H 0.005041 0.000846 0.000046 0.019098 22 H -0.002126 0.000091 -0.000154 0.000159 23 H -0.004181 0.002550 0.000022 0.000117 24 H -0.032932 0.003437 -0.002285 0.001814 25 H 0.583198 0.002492 -0.000605 0.003185 26 H 0.002492 0.503161 -0.031212 -0.020264 27 H -0.000605 -0.031212 0.512614 -0.017089 28 Br 0.003185 -0.020264 -0.017089 35.572396 Mulliken charges: 1 1 C -0.533241 2 C 0.375217 3 C 0.066986 4 C -0.184229 5 C -0.205887 6 C 0.433326 7 O -0.621678 8 C -0.235083 9 C -0.168442 10 H 0.129657 11 H 0.122730 12 H 0.089369 13 H 0.090632 14 O -0.518376 15 H 0.147427 16 H 0.148165 17 H 0.147897 18 C -0.134840 19 C -0.228875 20 C -0.453914 21 H 0.169682 22 H 0.109659 23 H 0.140686 24 H 0.152239 25 H 0.161303 26 H 0.208329 27 H 0.198579 28 Br -0.607318 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089752 2 C 0.375217 3 C 0.066986 4 C -0.093598 5 C -0.116518 6 C 0.433326 7 O -0.621678 8 C -0.112352 9 C -0.038785 14 O -0.518376 18 C 0.272068 19 C 0.084666 20 C -0.033886 28 Br -0.607318 APT charges: 1 1 C -0.076068 2 C 1.258470 3 C -0.810679 4 C 0.296842 5 C -0.446360 6 C 1.072503 7 O -1.595471 8 C -0.351222 9 C 0.334576 10 H 0.034010 11 H 0.013642 12 H 0.001957 13 H -0.017565 14 O -0.897616 15 H -0.024320 16 H -0.022577 17 H -0.022926 18 C 1.367488 19 C 0.035668 20 C 0.071638 21 H 0.017530 22 H -0.066255 23 H -0.019437 24 H -0.038815 25 H 0.004952 26 H -0.076189 27 H -0.074338 28 Br -0.969439 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145892 2 C 1.258470 3 C -0.810679 4 C 0.279277 5 C -0.444402 6 C 1.072503 7 O -1.595471 8 C -0.337581 9 C 0.368585 14 O -0.897616 18 C 1.216961 19 C 0.001805 20 C 0.003477 28 Br -0.969439 Electronic spatial extent (au): = 7130.6513 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4682 Y= 4.4144 Z= -0.1785 Tot= 5.0607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.0096 YY= -114.6664 ZZ= -100.2492 XY= -3.0507 XZ= 0.9188 YZ= 1.0801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7012 YY= 13.6420 ZZ= 28.0592 XY= -3.0507 XZ= 0.9188 YZ= 1.0801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.2684 YYY= -22.7699 ZZZ= -1.5046 XYY= 51.7757 XXY= 127.1714 XXZ= -12.9811 XZZ= 37.3003 YZZ= -14.0912 YYZ= -3.0136 XYZ= -7.6888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8790.3171 YYYY= -1205.9219 ZZZZ= -207.6169 XXXY= -318.7862 XXXZ= 34.5401 YYYX= -179.3537 YYYZ= -3.5594 ZZZX= -16.5358 ZZZY= -3.8358 XXYY= -1694.6553 XXZZ= -1277.0344 YYZZ= -235.6098 XXYZ= 12.0899 YYXZ= 4.3775 ZZXY= -33.8175 N-N= 1.074384779475D+03 E-N=-9.647106521858D+03 KE= 3.128710378779D+03 Exact polarizability: 287.288 -0.253 160.288 -4.377 -6.082 79.456 Approx polarizability: 378.947 10.105 292.536 -10.850 -20.487 122.046 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -381.3514 -3.6551 -0.0044 0.0066 0.0103 3.3461 Low frequencies --- 7.0198 21.2702 30.6908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 316.6710324 32.9153012 44.7829766 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 -- -381.3513 20.5865 30.6776 Red. masses -- 8.7467 4.1104 4.4041 Frc consts -- 0.7495 0.0010 0.0024 IR Inten -- 1342.1196 0.3395 0.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.22 -0.03 0.03 -0.14 2 6 0.00 -0.01 0.00 -0.02 -0.02 -0.07 -0.03 0.03 0.03 3 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 4 6 -0.06 0.00 0.00 -0.02 -0.01 -0.04 -0.01 -0.01 -0.15 5 6 -0.10 0.03 0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.16 6 6 -0.05 0.07 -0.01 -0.01 0.02 0.15 -0.01 -0.03 -0.02 7 8 -0.14 0.06 -0.01 -0.01 0.03 0.21 0.00 -0.04 -0.03 8 6 -0.03 0.03 0.00 0.00 0.02 0.20 -0.02 -0.01 0.12 9 6 -0.01 0.01 0.00 0.00 0.01 0.13 -0.03 0.01 0.14 10 1 0.00 0.00 0.00 0.00 0.01 0.17 -0.03 0.02 0.26 11 1 -0.01 0.05 -0.01 0.01 0.03 0.30 -0.02 -0.01 0.22 12 1 -0.10 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.04 -0.28 13 1 -0.09 -0.02 0.01 -0.03 -0.02 -0.13 -0.01 -0.01 -0.26 14 8 -0.02 -0.02 0.00 -0.01 -0.02 -0.03 -0.04 0.05 0.20 15 1 -0.01 -0.01 0.00 -0.03 -0.04 -0.26 -0.03 0.05 -0.10 16 1 -0.02 -0.01 0.00 -0.11 0.00 -0.25 -0.06 0.14 -0.24 17 1 -0.02 -0.01 0.00 0.04 -0.08 -0.26 0.02 -0.09 -0.22 18 6 0.65 -0.42 0.04 -0.01 0.01 0.08 0.01 -0.01 0.01 19 6 0.12 -0.08 0.01 0.00 -0.01 -0.07 -0.02 0.01 0.15 20 6 0.03 0.01 0.01 0.17 0.05 -0.15 -0.08 -0.10 0.21 21 1 0.10 0.11 0.08 0.21 0.06 -0.19 -0.08 -0.12 0.16 22 1 -0.07 0.08 0.01 0.18 0.03 -0.27 -0.10 -0.07 0.31 23 1 -0.03 -0.08 -0.04 0.26 0.10 -0.06 -0.11 -0.17 0.19 24 1 0.15 0.28 -0.07 -0.08 -0.05 -0.17 0.01 0.09 0.16 25 1 -0.21 -0.30 0.10 -0.04 -0.02 -0.04 -0.01 0.04 0.19 26 1 -0.03 0.05 -0.02 0.08 0.07 0.14 -0.02 -0.09 -0.03 27 1 0.04 0.00 -0.01 -0.11 -0.03 0.14 0.06 0.05 -0.04 28 35 -0.04 0.05 -0.01 -0.01 -0.01 -0.03 0.05 0.02 -0.07 4 5 6 A A A Frequencies -- 35.9941 65.8538 88.3780 Red. masses -- 8.9622 2.9481 3.6122 Frc consts -- 0.0068 0.0075 0.0166 IR Inten -- 0.6032 0.1586 1.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.18 -0.02 0.03 0.00 -0.09 0.02 0.03 0.27 2 6 0.16 -0.09 0.04 0.04 0.01 -0.01 0.00 0.00 -0.02 3 6 0.11 -0.01 -0.01 0.04 0.01 0.04 0.00 0.00 -0.07 4 6 0.03 -0.01 -0.09 0.04 0.01 0.06 -0.01 -0.02 -0.19 5 6 0.00 0.06 -0.11 0.04 0.02 0.07 -0.01 -0.01 -0.17 6 6 0.05 0.13 -0.06 0.04 0.02 0.05 0.01 0.00 0.02 7 8 0.02 0.19 -0.07 0.04 0.01 0.03 0.01 0.01 0.10 8 6 0.13 0.12 0.00 0.04 0.02 0.06 0.01 0.01 0.13 9 6 0.16 0.06 0.03 0.04 0.01 0.05 0.01 0.01 0.07 10 1 0.23 0.05 0.09 0.04 0.01 0.04 0.01 0.02 0.15 11 1 0.16 0.17 0.03 0.04 0.02 0.06 0.02 0.03 0.26 12 1 -0.06 0.06 -0.17 0.04 0.02 0.08 -0.01 -0.03 -0.29 13 1 -0.01 -0.06 -0.13 0.04 0.01 0.06 -0.01 -0.03 -0.32 14 8 0.24 -0.09 0.12 0.04 0.01 -0.01 0.00 -0.01 -0.17 15 1 0.14 -0.23 0.03 0.03 -0.01 -0.14 0.03 0.04 0.39 16 1 0.05 -0.12 -0.07 -0.02 0.01 -0.10 0.20 -0.04 0.32 17 1 0.05 -0.25 -0.06 0.08 -0.01 -0.11 -0.15 0.10 0.33 18 6 -0.01 0.12 -0.01 0.02 -0.03 -0.04 0.01 0.00 0.05 19 6 0.07 0.07 0.08 0.00 -0.02 -0.05 0.00 0.00 0.01 20 6 0.10 -0.06 0.12 -0.30 0.15 0.00 -0.05 0.07 0.01 21 1 0.04 -0.13 0.07 -0.36 0.22 0.21 -0.06 0.10 0.07 22 1 0.16 -0.10 0.18 -0.32 0.16 0.03 -0.06 0.07 -0.01 23 1 0.11 -0.04 0.13 -0.45 0.18 -0.21 -0.08 0.09 -0.04 24 1 0.06 0.05 0.07 0.14 -0.08 0.15 0.02 -0.03 0.05 25 1 0.13 0.14 0.13 0.07 -0.10 -0.26 0.01 -0.03 -0.05 26 1 -0.08 0.12 -0.04 0.02 -0.03 -0.04 0.04 0.01 0.07 27 1 -0.02 0.18 -0.04 0.00 -0.02 -0.05 -0.03 -0.01 0.07 28 35 -0.20 -0.05 -0.01 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 7 8 9 A A A Frequencies -- 106.9468 129.1938 144.4308 Red. masses -- 7.0917 7.6350 1.0374 Frc consts -- 0.0478 0.0751 0.0128 IR Inten -- 2.1985 4.1934 0.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.15 0.23 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.03 0.04 -0.01 0.00 0.00 0.01 3 6 0.02 0.02 0.21 0.09 -0.11 -0.02 0.00 0.00 0.01 4 6 0.02 0.01 0.14 0.14 -0.12 -0.01 0.01 0.00 0.02 5 6 0.01 0.00 0.04 0.15 -0.16 0.01 0.01 0.00 0.01 6 6 0.01 -0.01 -0.02 0.11 -0.19 0.02 0.00 -0.01 0.00 7 8 -0.01 -0.04 -0.31 0.09 -0.15 0.04 0.00 -0.01 0.00 8 6 0.02 0.01 0.24 0.09 -0.20 0.00 0.00 -0.01 -0.01 9 6 0.02 0.02 0.31 0.06 -0.16 -0.01 0.00 0.00 0.00 10 1 0.03 0.03 0.39 0.02 -0.15 -0.02 0.00 0.00 -0.01 11 1 0.02 0.01 0.29 0.07 -0.22 0.01 0.00 -0.01 -0.02 12 1 0.01 -0.01 -0.07 0.20 -0.17 0.02 0.01 0.00 0.01 13 1 0.02 0.01 0.11 0.17 -0.09 -0.01 0.01 0.00 0.01 14 8 -0.02 -0.03 -0.31 -0.14 0.07 0.03 0.00 0.00 -0.03 15 1 0.00 0.00 -0.12 0.05 0.34 -0.13 0.03 0.06 0.54 16 1 -0.03 -0.06 0.03 0.21 0.15 0.05 0.23 0.40 -0.37 17 1 0.06 0.07 0.01 0.30 0.32 0.02 -0.27 -0.46 -0.26 18 6 -0.01 0.00 -0.15 0.03 -0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.00 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 20 6 0.03 -0.16 0.01 0.03 0.04 0.01 0.00 0.00 0.00 21 1 0.02 -0.22 -0.09 0.06 0.06 0.00 0.00 0.00 0.00 22 1 0.04 -0.16 0.11 0.01 0.06 -0.02 0.00 0.00 0.00 23 1 0.04 -0.22 0.05 0.04 0.03 0.03 0.00 0.00 0.00 24 1 -0.01 0.06 -0.07 0.00 0.04 0.01 0.00 0.00 0.00 25 1 0.00 0.06 0.06 -0.02 0.01 0.04 0.00 0.00 0.00 26 1 -0.09 -0.02 -0.19 0.02 0.02 0.05 0.00 0.00 0.00 27 1 0.07 0.01 -0.18 0.01 0.00 0.05 0.00 0.00 0.00 28 35 -0.02 0.04 0.02 -0.14 0.10 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 158.3346 208.9365 230.7902 Red. masses -- 5.1312 4.3911 1.5028 Frc consts -- 0.0758 0.1129 0.0472 IR Inten -- 7.3115 9.4547 2.0622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.07 0.11 0.00 -0.03 -0.04 0.01 2 6 -0.05 -0.01 0.02 -0.03 -0.04 -0.01 0.01 0.02 -0.01 3 6 -0.03 -0.04 0.07 0.01 -0.12 -0.05 -0.01 0.04 -0.03 4 6 -0.02 -0.04 0.06 -0.04 -0.11 -0.03 0.02 0.04 -0.02 5 6 -0.03 -0.04 0.00 -0.08 -0.02 0.04 0.04 0.00 0.02 6 6 -0.02 -0.03 -0.07 -0.02 0.06 0.06 0.02 -0.04 0.03 7 8 -0.04 -0.01 -0.16 -0.05 0.14 0.09 0.02 -0.06 0.02 8 6 -0.02 -0.03 -0.02 0.04 0.04 0.04 -0.01 -0.03 0.02 9 6 -0.02 -0.03 0.04 0.06 -0.06 -0.02 -0.03 0.01 -0.01 10 1 -0.01 -0.04 0.05 0.14 -0.07 -0.03 -0.07 0.02 -0.01 11 1 -0.02 -0.03 -0.05 0.08 0.09 0.06 -0.03 -0.05 0.04 12 1 -0.04 -0.04 -0.02 -0.16 -0.01 0.06 0.08 0.00 0.02 13 1 -0.02 -0.04 0.10 -0.07 -0.16 -0.06 0.03 0.06 -0.03 14 8 -0.10 -0.01 -0.03 -0.17 -0.02 0.04 0.06 0.01 0.01 15 1 -0.05 0.06 -0.04 0.00 0.22 0.05 0.00 -0.08 0.02 16 1 -0.03 0.04 -0.04 0.19 0.13 -0.02 -0.05 -0.04 0.02 17 1 0.02 0.01 -0.04 0.10 0.09 -0.01 -0.07 -0.03 0.02 18 6 0.11 0.17 0.11 0.07 0.12 -0.26 0.04 0.02 -0.07 19 6 0.07 0.20 0.12 0.07 0.12 -0.10 -0.05 0.08 -0.02 20 6 0.11 0.32 0.07 -0.02 -0.08 0.00 -0.01 0.01 -0.01 21 1 0.18 0.39 0.10 -0.05 -0.16 -0.09 0.39 0.17 -0.25 22 1 0.06 0.34 -0.04 -0.04 -0.06 0.21 -0.43 0.30 0.08 23 1 0.14 0.33 0.10 -0.08 -0.22 -0.03 0.00 -0.49 0.18 24 1 0.06 0.21 0.09 0.10 0.20 -0.08 -0.07 0.21 -0.09 25 1 0.03 0.15 0.09 0.09 0.18 -0.04 -0.14 0.07 0.09 26 1 0.08 0.16 0.10 0.05 0.03 -0.31 0.05 -0.03 -0.09 27 1 0.18 0.16 0.10 0.08 0.22 -0.33 0.07 0.04 -0.10 28 35 0.01 -0.09 -0.02 0.02 -0.03 0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 237.9093 272.5250 312.6435 Red. masses -- 2.3433 5.8927 2.0474 Frc consts -- 0.0781 0.2579 0.1179 IR Inten -- 1.9773 1.0217 19.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 0.03 -0.04 -0.03 -0.05 0.09 0.04 -0.01 2 6 -0.05 0.01 -0.02 -0.01 0.02 0.14 0.06 0.02 0.00 3 6 -0.05 0.05 -0.05 0.01 0.04 0.34 0.02 0.03 0.00 4 6 0.01 0.04 -0.03 0.01 0.02 0.09 -0.01 0.03 0.00 5 6 0.05 -0.02 0.04 0.00 -0.04 -0.29 -0.02 0.01 -0.01 6 6 0.03 -0.06 0.04 0.01 -0.03 -0.11 -0.05 -0.03 0.01 7 8 0.04 -0.07 0.02 0.03 0.02 0.26 -0.05 -0.05 0.03 8 6 -0.04 -0.05 0.04 -0.02 -0.04 -0.24 -0.02 -0.03 0.00 9 6 -0.08 0.01 -0.01 -0.01 0.01 0.08 -0.01 -0.01 0.00 10 1 -0.13 0.02 -0.02 -0.03 0.01 0.09 -0.05 0.00 0.00 11 1 -0.07 -0.10 0.07 -0.04 -0.07 -0.38 -0.01 -0.01 -0.01 12 1 0.11 -0.03 0.05 0.01 -0.06 -0.45 0.02 0.00 -0.01 13 1 0.04 0.09 -0.05 0.03 0.03 0.11 -0.02 0.01 -0.01 14 8 0.03 0.01 0.02 -0.01 -0.01 -0.11 0.10 0.01 -0.01 15 1 -0.06 -0.17 0.05 -0.04 -0.07 -0.23 0.06 0.08 -0.01 16 1 -0.16 -0.10 0.04 -0.24 -0.01 -0.05 0.11 0.04 -0.01 17 1 -0.20 -0.08 0.04 0.12 -0.05 -0.07 0.12 0.04 -0.01 18 6 0.08 0.07 -0.11 0.04 0.04 -0.07 0.04 -0.03 -0.04 19 6 0.14 0.05 -0.03 0.05 0.03 -0.04 -0.17 0.12 0.01 20 6 0.03 0.00 0.03 -0.01 -0.02 0.00 -0.02 0.01 -0.01 21 1 -0.33 -0.17 0.20 -0.01 -0.04 -0.02 -0.31 -0.21 0.02 22 1 0.38 -0.22 0.07 -0.03 -0.01 0.08 0.35 -0.24 -0.05 23 1 -0.02 0.36 -0.16 -0.04 -0.09 -0.03 0.07 0.37 -0.02 24 1 0.19 0.00 0.05 0.07 0.04 -0.02 -0.24 0.34 -0.16 25 1 0.22 0.08 -0.09 0.06 0.05 -0.04 -0.37 0.08 0.20 26 1 0.08 0.01 -0.15 0.08 -0.02 -0.09 0.01 -0.05 -0.06 27 1 0.11 0.11 -0.15 0.01 0.08 -0.10 0.04 0.02 -0.07 28 35 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 16 17 18 A A A Frequencies -- 376.1045 412.9928 428.9981 Red. masses -- 3.4844 2.1286 3.2692 Frc consts -- 0.2904 0.2139 0.3545 IR Inten -- 5.5300 6.5551 0.3203 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.09 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.07 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 3 6 -0.03 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 4 6 -0.09 0.04 0.00 0.00 0.01 0.04 0.01 0.02 0.21 5 6 -0.09 0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.22 6 6 -0.12 -0.06 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.01 7 8 -0.12 -0.06 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 8 6 -0.11 -0.06 0.01 0.00 -0.03 0.04 0.01 0.03 0.23 9 6 -0.10 -0.02 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.23 10 1 -0.19 0.00 0.01 -0.04 -0.01 -0.07 -0.02 -0.04 -0.48 11 1 -0.10 -0.06 0.01 0.00 -0.02 0.10 0.02 0.05 0.37 12 1 -0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.03 -0.02 -0.33 13 1 -0.09 0.03 -0.01 0.01 0.02 0.12 0.03 0.05 0.49 14 8 0.18 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 15 1 0.05 0.28 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.31 0.10 -0.03 -0.01 0.01 0.00 -0.02 0.01 -0.02 17 1 0.31 0.10 -0.03 0.00 0.00 0.00 0.05 -0.02 -0.02 18 6 -0.04 0.06 -0.04 0.07 0.10 0.17 -0.02 -0.03 -0.05 19 6 0.17 -0.07 0.00 0.04 0.09 -0.13 -0.01 -0.02 0.03 20 6 0.04 0.02 0.02 -0.07 -0.11 -0.03 0.02 0.03 0.01 21 1 0.15 0.13 0.06 -0.18 -0.25 -0.12 0.05 0.07 0.03 22 1 -0.13 0.13 0.04 -0.04 -0.11 0.31 0.01 0.03 -0.08 23 1 -0.03 -0.13 -0.02 -0.18 -0.26 -0.12 0.05 0.07 0.04 24 1 0.23 -0.28 0.16 0.03 0.07 -0.14 -0.01 -0.01 0.04 25 1 0.36 -0.02 -0.18 0.01 0.08 -0.10 0.00 -0.02 0.03 26 1 -0.03 0.02 -0.05 0.21 0.39 0.35 -0.04 -0.11 -0.10 27 1 -0.01 0.08 -0.06 -0.11 -0.14 0.38 0.02 0.04 -0.11 28 35 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 451.6777 507.9798 518.1135 Red. masses -- 5.0688 2.6786 4.6952 Frc consts -- 0.6093 0.4072 0.7426 IR Inten -- 20.0119 2.2172 16.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.01 -0.01 0.00 0.00 0.03 0.01 0.00 2 6 -0.07 -0.22 0.03 0.02 0.03 0.14 -0.06 -0.08 0.05 3 6 -0.12 0.04 0.01 0.02 0.00 0.15 -0.10 0.09 0.03 4 6 -0.01 0.08 -0.02 -0.01 -0.03 -0.14 0.02 0.09 -0.05 5 6 0.04 0.10 -0.01 -0.01 0.03 0.05 0.12 -0.18 0.03 6 6 0.06 0.09 -0.01 -0.01 0.04 0.22 0.14 -0.12 0.05 7 8 0.20 -0.16 0.01 0.00 -0.05 -0.08 -0.07 0.31 -0.05 8 6 -0.09 0.14 -0.02 0.00 0.02 0.04 0.06 -0.13 0.02 9 6 -0.08 0.15 0.00 0.01 -0.03 -0.14 -0.10 0.11 -0.04 10 1 -0.02 0.14 0.00 0.00 -0.07 -0.50 -0.23 0.12 -0.12 11 1 -0.13 0.10 -0.02 0.00 0.02 -0.32 -0.11 -0.36 -0.03 12 1 -0.03 0.11 -0.01 -0.06 -0.01 -0.33 0.30 -0.21 -0.07 13 1 0.06 0.17 -0.04 -0.05 -0.09 -0.52 0.16 0.27 -0.16 14 8 -0.12 -0.23 0.03 0.00 0.01 -0.05 0.00 -0.10 0.00 15 1 -0.09 0.35 -0.03 0.01 -0.05 -0.13 -0.12 0.22 -0.05 16 1 0.43 0.02 -0.04 -0.20 0.07 -0.06 0.14 0.05 -0.04 17 1 0.43 0.01 -0.02 0.13 -0.09 -0.06 0.23 0.00 -0.02 18 6 0.04 0.00 0.03 0.00 0.01 0.01 -0.01 -0.03 0.00 19 6 -0.01 0.05 -0.03 0.01 0.01 -0.01 -0.05 -0.02 0.02 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.05 -0.06 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 22 1 0.02 -0.03 0.07 0.00 0.00 0.02 0.00 -0.01 -0.07 23 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 0.04 0.02 24 1 -0.02 0.10 -0.05 0.01 -0.01 0.00 -0.07 0.03 -0.02 25 1 -0.06 0.03 0.02 0.01 0.01 -0.01 -0.09 -0.03 0.06 26 1 0.15 -0.01 0.06 0.01 0.02 0.02 -0.17 0.04 -0.02 27 1 0.10 -0.10 0.07 0.03 -0.02 0.02 -0.12 0.06 -0.02 28 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 575.9654 601.7094 645.2715 Red. masses -- 5.1115 2.3118 7.1105 Frc consts -- 0.9991 0.4931 1.7444 IR Inten -- 74.3414 7.6511 0.4011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.23 -0.01 0.00 0.00 0.03 0.05 -0.06 0.00 2 6 -0.16 0.00 0.01 0.02 0.03 0.27 0.00 0.00 0.00 3 6 -0.11 -0.11 0.02 -0.01 -0.01 -0.13 0.03 -0.07 0.01 4 6 0.00 -0.20 0.02 0.00 -0.01 -0.06 0.36 -0.07 -0.02 5 6 -0.02 -0.10 0.01 0.00 0.01 0.04 0.22 0.24 -0.04 6 6 0.09 0.08 -0.01 -0.01 -0.01 -0.10 -0.03 0.10 -0.01 7 8 0.15 0.04 -0.01 0.00 0.00 0.02 -0.05 0.15 -0.01 8 6 -0.06 0.09 -0.01 0.00 0.00 0.02 -0.34 0.01 0.02 9 6 -0.04 -0.04 0.01 0.00 0.00 -0.03 -0.21 -0.31 0.04 10 1 0.14 -0.06 0.00 0.01 0.02 0.22 -0.18 -0.31 0.04 11 1 -0.08 0.05 0.00 0.02 0.03 0.33 -0.28 0.08 0.01 12 1 -0.25 -0.06 0.02 0.02 0.03 0.33 0.14 0.25 -0.03 13 1 0.02 -0.17 0.02 0.01 0.01 0.17 0.32 -0.11 -0.01 14 8 0.29 -0.05 -0.01 0.00 -0.01 -0.09 -0.01 -0.01 0.00 15 1 -0.40 0.49 -0.02 -0.02 -0.03 -0.27 0.04 -0.05 0.00 16 1 -0.02 0.24 -0.03 -0.42 0.22 -0.16 0.08 -0.06 0.00 17 1 -0.02 0.24 -0.02 0.41 -0.25 -0.16 0.07 -0.05 0.00 18 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 25 1 -0.06 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 26 1 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.09 0.05 -0.01 27 1 0.04 -0.04 0.01 -0.01 0.00 0.00 -0.08 0.05 0.00 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 706.6837 741.7027 789.1806 Red. masses -- 4.8164 3.6065 1.1480 Frc consts -- 1.4172 1.1690 0.4213 IR Inten -- 22.1751 0.2925 55.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.09 -0.13 0.02 0.00 -0.01 -0.06 0.00 0.00 0.00 3 6 0.08 0.03 -0.01 0.02 0.03 0.28 0.00 0.00 0.00 4 6 0.12 0.14 -0.02 -0.01 -0.02 -0.17 0.00 0.00 0.00 5 6 0.08 0.21 -0.03 0.01 0.01 0.10 0.00 0.00 0.00 6 6 -0.12 -0.05 0.01 -0.02 -0.03 -0.27 0.00 0.00 0.00 7 8 -0.18 -0.08 0.02 0.00 0.00 0.05 0.00 0.00 0.00 8 6 0.16 -0.07 0.00 0.01 0.01 0.12 0.00 0.00 0.00 9 6 0.16 -0.04 0.00 -0.01 -0.02 -0.15 0.00 0.00 0.00 10 1 0.14 -0.04 0.00 -0.01 -0.02 -0.21 0.00 0.00 -0.01 11 1 0.28 0.10 -0.04 0.03 0.05 0.52 0.00 0.00 -0.02 12 1 0.32 0.17 -0.03 0.03 0.06 0.59 0.00 0.00 0.02 13 1 0.08 0.11 -0.01 -0.01 -0.01 -0.06 0.00 0.00 0.01 14 8 0.02 -0.17 0.01 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.42 0.41 -0.01 0.00 0.01 0.09 0.00 0.00 0.00 16 1 -0.05 0.16 -0.02 0.16 -0.10 0.06 0.00 0.00 0.00 17 1 -0.04 0.16 0.00 -0.16 0.11 0.06 0.00 0.00 0.00 18 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.04 -0.03 0.01 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.07 0.06 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 21 1 0.00 0.01 0.02 0.00 0.01 0.01 0.02 -0.19 -0.41 22 1 0.00 0.01 0.01 0.00 0.00 0.00 0.14 -0.10 0.01 23 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.23 -0.03 0.35 24 1 0.02 -0.04 0.01 0.00 0.01 0.00 0.18 -0.25 0.42 25 1 0.03 0.00 -0.02 0.00 0.00 0.01 0.21 -0.03 -0.49 26 1 -0.03 0.04 0.00 0.03 0.00 0.00 0.01 -0.09 -0.02 27 1 -0.04 0.05 -0.01 -0.03 0.00 0.00 0.08 0.01 -0.02 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 816.9427 850.0039 853.3206 Red. masses -- 1.2761 5.8782 1.9268 Frc consts -- 0.5018 2.5023 0.8266 IR Inten -- 1.8723 6.0327 46.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.06 0.03 -0.01 0.01 0.01 0.07 4 6 0.00 -0.01 -0.08 -0.24 0.19 0.00 -0.01 0.00 -0.04 5 6 0.00 -0.01 -0.09 -0.14 0.21 -0.01 -0.01 0.00 -0.09 6 6 0.00 0.00 0.05 0.11 0.05 -0.02 0.01 0.02 0.20 7 8 0.00 0.00 -0.01 0.24 0.12 -0.02 0.00 0.00 -0.05 8 6 0.00 0.01 0.05 0.06 -0.26 0.03 -0.01 -0.02 -0.14 9 6 0.00 0.01 0.06 -0.04 -0.29 0.04 0.00 -0.01 -0.06 10 1 -0.02 -0.03 -0.29 -0.38 -0.26 0.01 0.01 0.03 0.37 11 1 -0.03 -0.04 -0.51 0.06 -0.29 -0.04 0.04 0.06 0.71 12 1 0.04 0.06 0.62 -0.15 0.22 -0.03 0.02 0.04 0.38 13 1 0.03 0.05 0.47 -0.41 -0.02 0.02 0.01 0.03 0.27 14 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.04 0.05 0.00 0.00 0.01 0.04 16 1 0.01 0.00 0.00 -0.06 0.04 0.00 0.06 -0.04 0.02 17 1 0.00 0.00 0.00 -0.05 0.03 0.00 -0.06 0.04 0.02 18 6 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.02 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 20 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 21 1 -0.01 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.01 22 1 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.01 0.00 0.00 23 1 -0.02 -0.01 -0.03 0.00 0.01 0.00 0.02 0.02 0.04 24 1 -0.01 0.00 -0.02 -0.02 0.05 -0.01 0.02 0.03 0.01 25 1 -0.01 0.00 0.02 -0.03 0.00 0.05 0.01 0.02 -0.01 26 1 -0.03 -0.02 -0.01 0.04 -0.05 0.00 0.09 0.04 0.04 27 1 0.04 0.03 -0.02 0.11 -0.06 0.01 -0.12 -0.07 0.04 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 886.7328 939.6194 945.2482 Red. masses -- 2.1751 1.2394 1.0595 Frc consts -- 1.0077 0.6447 0.5577 IR Inten -- 2.4330 10.5499 3.3919 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 6 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 7 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.01 0.01 0.13 0.01 0.01 0.12 0.01 0.00 0.04 11 1 0.02 0.03 0.15 -0.01 -0.01 0.03 0.01 0.01 -0.01 12 1 0.00 0.00 0.02 0.01 0.01 0.07 0.01 0.01 0.13 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.00 -0.01 -0.14 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 6 0.10 0.15 0.10 -0.04 -0.06 0.06 0.01 0.02 -0.03 19 6 -0.01 -0.05 0.14 0.02 0.04 -0.04 -0.01 -0.01 0.01 20 6 -0.07 -0.09 -0.16 0.06 0.07 0.00 -0.02 -0.02 0.01 21 1 -0.04 -0.03 -0.10 -0.16 -0.13 -0.04 0.06 0.05 0.03 22 1 -0.11 -0.08 -0.30 0.09 0.09 0.53 -0.04 -0.03 -0.20 23 1 -0.08 -0.04 -0.20 -0.14 -0.19 -0.17 0.06 0.08 0.08 24 1 -0.10 -0.15 0.05 -0.12 -0.15 -0.17 0.05 0.05 0.06 25 1 -0.05 -0.10 0.10 -0.08 -0.06 -0.09 0.04 0.05 0.05 26 1 -0.15 -0.22 -0.16 -0.43 -0.22 -0.15 -0.33 0.43 0.00 27 1 0.47 0.52 -0.22 0.41 0.00 -0.13 0.55 -0.52 0.11 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 948.0731 955.2327 988.5421 Red. masses -- 1.2432 2.2591 1.2703 Frc consts -- 0.6584 1.2145 0.7314 IR Inten -- 0.1161 76.3420 1.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.19 -0.02 0.00 0.00 -0.02 2 6 0.00 0.00 0.00 0.18 -0.08 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.02 4 6 -0.01 -0.01 -0.11 -0.01 0.02 0.00 0.00 0.00 -0.01 5 6 0.01 0.01 0.09 0.01 -0.05 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 7 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.02 -0.09 0.05 0.00 0.00 0.01 0.08 9 6 0.00 0.00 0.02 -0.04 0.04 0.00 -0.01 -0.01 -0.13 10 1 0.00 0.00 -0.05 -0.06 0.04 0.00 0.05 0.08 0.82 11 1 0.00 0.01 0.08 -0.15 -0.03 0.01 -0.03 -0.04 -0.49 12 1 -0.03 -0.06 -0.56 0.06 -0.05 0.03 0.00 0.00 -0.04 13 1 0.05 0.07 0.75 -0.03 -0.02 -0.03 0.01 0.01 0.11 14 8 0.00 0.00 0.00 -0.03 -0.11 0.01 0.00 0.00 0.00 15 1 0.01 0.00 0.04 0.34 -0.34 0.01 0.00 0.00 0.05 16 1 0.03 -0.03 0.01 -0.54 0.12 0.06 0.08 -0.06 0.03 17 1 -0.05 0.03 0.01 -0.54 0.11 -0.02 -0.08 0.07 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 22 1 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.02 24 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 0.01 25 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 26 1 -0.13 0.08 -0.02 -0.05 0.04 0.00 0.03 0.02 0.02 27 1 0.18 -0.12 0.01 -0.01 0.00 0.00 -0.08 0.02 0.01 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1001.8718 1020.2333 1046.3200 Red. masses -- 2.0679 1.2340 1.7957 Frc consts -- 1.2229 0.7568 1.1583 IR Inten -- 69.0234 63.8890 2.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.16 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.20 3 6 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.06 4 6 -0.08 0.13 -0.01 0.04 -0.06 0.00 0.00 0.00 0.02 5 6 0.04 -0.14 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 7 8 0.00 0.03 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 8 6 -0.07 0.13 -0.01 0.03 -0.05 0.01 0.00 0.00 -0.01 9 6 0.03 -0.15 0.01 -0.02 0.07 -0.01 0.00 0.00 0.02 10 1 0.20 -0.17 0.01 -0.12 0.08 0.02 -0.01 -0.02 -0.16 11 1 0.12 0.38 -0.06 -0.01 -0.10 -0.02 0.01 0.01 0.07 12 1 0.36 -0.19 -0.01 -0.13 0.07 0.00 0.00 0.00 0.03 13 1 0.03 0.27 -0.03 0.00 -0.11 0.01 0.00 -0.01 -0.11 14 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 15 1 -0.09 0.09 0.00 0.05 -0.05 0.00 0.02 0.03 0.29 16 1 0.07 0.00 -0.01 -0.04 0.00 0.01 0.48 -0.37 0.16 17 1 0.06 0.00 0.01 -0.05 0.01 0.00 -0.47 0.40 0.15 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.02 0.05 0.01 0.04 0.09 0.00 0.00 0.00 22 1 -0.02 0.01 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 23 1 -0.02 0.00 -0.04 -0.04 0.01 -0.07 0.00 0.00 0.00 24 1 -0.02 -0.03 -0.02 -0.04 -0.06 -0.02 0.00 0.00 0.00 25 1 0.03 0.04 0.01 0.07 0.09 0.02 0.00 0.00 0.00 26 1 0.43 -0.31 0.04 0.62 -0.46 0.05 -0.01 0.00 0.00 27 1 0.27 -0.21 0.03 0.41 -0.32 0.05 0.00 0.00 0.00 28 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1073.0283 1089.3410 1111.6686 Red. masses -- 2.1218 2.2724 1.5122 Frc consts -- 1.4394 1.5888 1.1011 IR Inten -- 20.2193 16.5497 113.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.13 -0.07 0.01 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.15 -0.03 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.21 0.08 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.06 0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.03 0.05 0.00 0.00 0.01 0.00 10 1 -0.03 0.00 0.01 -0.38 0.11 0.01 0.01 0.00 0.00 11 1 0.03 0.02 -0.02 -0.13 -0.06 0.01 0.01 0.01 0.00 12 1 -0.01 0.00 0.00 -0.20 -0.04 0.02 0.04 0.00 0.00 13 1 0.01 0.00 0.00 -0.11 -0.24 0.03 -0.01 -0.01 0.00 14 8 0.00 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 15 1 0.03 -0.03 0.00 -0.50 0.45 -0.01 0.03 -0.03 0.00 16 1 -0.02 0.00 0.00 0.24 0.03 -0.08 -0.02 0.00 0.01 17 1 -0.02 0.00 0.00 0.24 0.05 0.05 -0.02 0.00 0.00 18 6 0.07 0.15 -0.03 0.00 0.01 0.00 -0.07 -0.01 0.00 19 6 -0.07 -0.19 -0.09 0.01 -0.01 0.00 0.15 -0.04 0.06 20 6 0.01 0.06 0.13 -0.01 0.01 0.00 -0.07 0.06 -0.06 21 1 0.02 -0.03 -0.01 0.00 -0.01 -0.03 -0.08 -0.20 -0.46 22 1 0.11 -0.01 0.17 0.02 -0.01 0.00 0.18 -0.10 0.08 23 1 0.12 0.02 0.29 0.01 0.00 0.03 0.11 -0.08 0.23 24 1 -0.21 -0.17 -0.27 0.01 0.03 -0.01 0.22 0.52 0.00 25 1 -0.40 -0.52 -0.23 -0.04 -0.04 0.00 -0.28 -0.30 0.19 26 1 0.22 0.17 0.02 0.00 0.01 0.00 0.10 -0.11 0.02 27 1 0.15 0.13 -0.03 0.00 0.00 0.00 0.06 -0.14 0.03 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1139.1572 1182.9280 1198.7544 Red. masses -- 1.3362 1.8069 1.1517 Frc consts -- 1.0216 1.4897 0.9751 IR Inten -- 9.2752 1.0134 171.9549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 3 6 0.02 -0.07 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 5 6 0.02 0.07 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 6 6 0.03 -0.07 0.01 0.00 0.00 0.00 0.03 0.00 0.00 7 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 8 6 -0.06 0.02 0.00 0.00 0.00 0.00 -0.04 -0.03 0.01 9 6 0.02 0.06 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 10 1 0.49 0.00 -0.03 -0.02 0.01 0.01 0.54 -0.08 -0.02 11 1 -0.34 -0.33 0.05 0.01 0.01 -0.04 -0.27 -0.33 0.04 12 1 0.51 0.01 -0.03 0.05 0.00 0.00 -0.52 0.06 0.03 13 1 -0.33 -0.34 0.05 -0.03 -0.04 0.01 0.27 0.37 -0.05 14 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.06 0.06 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 16 1 0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 17 1 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 18 6 0.01 0.01 0.00 0.03 0.02 -0.11 0.00 0.01 -0.01 19 6 -0.01 0.00 -0.01 -0.08 -0.05 0.18 0.00 -0.01 0.01 20 6 0.00 0.00 0.01 0.07 0.06 -0.10 0.00 0.01 0.00 21 1 0.01 0.01 0.02 -0.23 -0.17 -0.11 -0.01 -0.01 -0.02 22 1 0.00 0.00 -0.01 0.06 0.10 0.41 0.01 0.00 0.02 23 1 0.01 0.01 0.01 -0.19 -0.27 -0.32 0.00 -0.01 0.00 24 1 -0.01 -0.01 -0.01 -0.11 -0.20 0.17 -0.01 0.00 -0.01 25 1 0.00 0.00 -0.01 0.06 -0.03 0.04 0.00 -0.01 0.01 26 1 0.02 -0.03 0.00 0.25 0.41 0.12 0.05 -0.02 0.00 27 1 0.02 -0.01 0.00 -0.18 -0.25 0.12 0.02 -0.04 0.02 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1306.5577 1307.7935 1320.8345 Red. masses -- 2.2392 1.1939 2.9402 Frc consts -- 2.2521 1.2031 3.0222 IR Inten -- 3.7671 122.6516 227.8772 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 -0.05 -0.04 0.01 2 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.25 -0.03 -0.01 3 6 -0.03 0.04 0.00 0.03 0.02 0.00 -0.17 -0.21 0.03 4 6 -0.04 -0.08 0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 5 6 0.03 -0.05 0.00 0.00 0.00 0.00 -0.02 0.09 -0.01 6 6 -0.13 0.25 -0.02 0.00 -0.03 0.00 0.04 -0.04 0.00 7 8 0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.09 0.01 -0.01 0.01 0.00 0.06 0.01 0.00 9 6 0.09 -0.01 0.00 0.00 0.00 0.00 -0.08 0.03 0.00 10 1 -0.17 0.02 0.01 0.05 -0.01 0.00 -0.14 0.03 0.00 11 1 -0.31 -0.51 0.06 0.01 0.03 0.00 0.24 0.24 -0.03 12 1 0.56 -0.13 -0.02 -0.11 0.01 0.01 0.34 0.05 -0.02 13 1 0.23 0.26 -0.04 -0.04 -0.05 0.01 0.30 0.42 -0.06 14 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.01 15 1 -0.01 0.01 0.00 0.04 -0.04 0.00 -0.28 0.27 -0.01 16 1 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.12 -0.13 17 1 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.03 0.14 0.11 18 6 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 19 6 0.00 0.01 0.01 -0.03 0.04 0.01 -0.01 0.01 0.00 20 6 0.02 -0.01 0.00 0.08 -0.06 0.00 0.02 -0.02 0.00 21 1 0.01 0.01 0.05 0.02 0.06 0.26 0.00 0.02 0.07 22 1 -0.03 0.02 -0.02 -0.13 0.08 -0.02 -0.04 0.02 0.00 23 1 -0.03 0.01 -0.06 -0.10 0.03 -0.27 -0.02 0.01 -0.07 24 1 0.06 0.04 0.07 0.30 0.33 0.35 0.09 0.11 0.09 25 1 -0.09 -0.11 -0.10 -0.33 -0.44 -0.40 -0.09 -0.12 -0.11 26 1 0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 27 1 0.01 -0.04 0.02 0.02 -0.01 0.00 0.02 0.00 -0.01 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1343.4284 1385.3881 1397.4674 Red. masses -- 1.9971 1.3814 1.3859 Frc consts -- 2.1236 1.5621 1.5946 IR Inten -- 78.4394 2.0260 11.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 0.00 0.00 -0.13 0.08 0.00 2 6 0.11 -0.01 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 3 6 -0.14 0.18 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.03 0.05 0.00 0.02 0.00 0.00 -0.04 -0.01 0.00 7 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 8 6 -0.01 -0.10 0.01 0.01 0.01 0.00 -0.02 -0.04 0.01 9 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 0.56 -0.10 -0.02 -0.01 0.00 0.00 0.17 0.00 -0.01 11 1 0.31 0.30 -0.05 0.00 0.00 0.00 0.13 0.15 -0.02 12 1 -0.09 -0.01 0.01 -0.02 0.00 0.00 0.06 0.00 0.00 13 1 -0.28 -0.43 0.06 -0.03 -0.03 0.00 0.04 0.03 0.00 14 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.15 0.20 -0.01 -0.02 0.02 0.00 0.26 -0.44 0.03 16 1 -0.14 0.07 -0.07 -0.02 0.01 -0.01 0.49 -0.18 0.19 17 1 -0.13 0.08 0.07 -0.02 0.01 0.01 0.47 -0.22 -0.21 18 6 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.09 0.12 0.07 0.01 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.02 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.07 -0.10 -0.21 0.01 -0.01 -0.02 22 1 0.00 0.00 0.00 -0.06 -0.03 -0.35 0.00 0.00 -0.02 23 1 0.00 0.00 0.00 -0.13 0.06 -0.14 -0.01 0.01 -0.01 24 1 0.01 0.01 0.01 -0.30 -0.48 -0.27 -0.02 -0.04 -0.02 25 1 -0.01 -0.01 -0.01 -0.29 -0.34 -0.17 -0.02 -0.02 0.00 26 1 0.00 0.02 0.02 -0.05 -0.07 -0.08 0.00 0.02 0.01 27 1 0.01 0.02 -0.02 -0.17 -0.23 0.14 -0.01 0.01 -0.01 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1418.2247 1424.2073 1478.9394 Red. masses -- 3.1787 1.3185 1.2509 Frc consts -- 3.7670 1.5757 1.6120 IR Inten -- 614.2393 9.7667 1.9647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 4 6 -0.07 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 5 6 0.15 -0.02 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 6 6 0.23 0.12 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 7 8 -0.18 -0.08 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 8 6 0.07 0.10 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 9 6 0.02 -0.10 0.01 0.00 -0.01 0.00 0.03 0.01 0.00 10 1 -0.37 -0.06 0.03 -0.02 0.00 0.00 -0.07 0.02 0.00 11 1 -0.21 -0.29 0.04 -0.01 -0.02 0.01 -0.03 -0.01 0.00 12 1 -0.30 0.05 0.01 -0.01 0.00 0.00 -0.08 0.03 0.00 13 1 -0.37 -0.32 0.05 -0.02 -0.02 0.00 -0.02 0.02 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.13 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 16 1 0.20 -0.08 0.08 0.01 0.00 0.00 -0.01 -0.01 0.01 17 1 0.20 -0.09 -0.09 0.01 0.00 0.00 -0.01 -0.01 0.00 18 6 -0.02 0.03 0.00 0.01 0.01 0.02 -0.07 -0.10 0.00 19 6 0.00 -0.01 0.00 -0.04 -0.06 -0.04 0.02 0.03 0.02 20 6 0.00 -0.01 -0.03 0.05 0.06 0.12 -0.01 -0.01 0.02 21 1 -0.01 0.06 0.10 -0.09 -0.37 -0.42 0.07 -0.02 -0.10 22 1 0.00 0.01 0.10 -0.04 0.05 -0.48 -0.04 0.01 -0.04 23 1 0.06 0.00 0.06 -0.36 -0.15 -0.38 -0.04 0.11 -0.06 24 1 0.04 0.10 0.03 0.10 0.23 0.06 -0.09 -0.02 -0.12 25 1 0.01 -0.03 -0.04 0.16 0.15 0.03 0.01 -0.05 -0.11 26 1 0.02 -0.13 -0.05 -0.03 -0.05 -0.02 0.32 0.47 0.38 27 1 0.02 -0.11 0.07 0.02 0.05 0.00 0.34 0.38 -0.40 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1495.5250 1500.0112 1503.8402 Red. masses -- 3.0636 1.1358 1.0959 Frc consts -- 4.0372 1.5057 1.4603 IR Inten -- 57.0000 12.4417 10.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.03 0.04 0.00 2 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 3 6 0.03 -0.09 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.18 -0.03 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 5 6 0.24 0.04 -0.02 0.03 0.01 0.00 -0.02 -0.01 0.00 6 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 7 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.18 -0.11 0.02 -0.04 -0.02 0.00 0.02 0.01 0.00 9 6 0.16 0.09 -0.02 0.03 0.02 0.00 -0.03 0.00 0.00 10 1 -0.23 0.16 0.00 -0.03 0.03 0.00 0.03 -0.02 0.00 11 1 0.13 0.32 -0.04 0.04 0.08 -0.01 -0.01 -0.04 0.00 12 1 -0.40 0.14 0.01 -0.04 0.02 0.00 0.03 -0.02 0.00 13 1 0.00 0.22 -0.02 0.02 0.05 -0.01 0.00 -0.02 0.00 14 8 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 15 1 -0.07 0.11 -0.02 0.00 0.00 0.00 -0.19 0.32 -0.06 16 1 -0.06 -0.12 0.11 0.00 0.00 0.00 -0.11 -0.45 0.43 17 1 -0.09 -0.14 -0.07 -0.01 0.00 0.00 -0.21 -0.54 -0.32 18 6 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.04 -0.01 -0.02 0.07 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 -0.04 0.02 0.08 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 23 1 -0.01 -0.03 0.00 0.04 -0.05 0.06 0.00 0.00 0.00 24 1 0.14 -0.20 0.23 -0.27 0.44 -0.44 -0.01 0.02 -0.02 25 1 -0.20 0.03 0.28 0.43 -0.02 -0.54 0.02 0.00 -0.03 26 1 -0.10 -0.13 -0.11 -0.08 -0.08 -0.06 0.00 0.01 0.01 27 1 -0.11 -0.10 0.12 -0.06 -0.07 0.08 0.01 0.01 -0.01 28 35 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 -- 1512.1422 1525.2917 1545.3815 Red. masses -- 1.0503 1.0407 1.0555 Frc consts -- 1.4150 1.4265 1.4852 IR Inten -- 4.5900 1.2166 1.2521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.09 0.73 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.46 -0.17 0.13 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.44 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.01 20 6 0.00 0.00 0.00 -0.03 0.04 0.01 -0.04 -0.04 0.02 21 1 0.00 0.00 0.00 0.23 0.32 0.17 0.56 0.20 -0.37 22 1 0.00 0.00 0.00 0.56 -0.38 -0.16 0.14 -0.10 0.37 23 1 0.00 0.00 0.00 -0.21 -0.51 -0.07 -0.15 0.45 -0.33 24 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.07 0.01 25 1 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.06 0.03 -0.01 26 1 0.00 0.00 0.00 0.02 0.03 0.02 -0.04 -0.05 -0.05 27 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.04 0.05 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1557.6051 1569.5022 1646.8021 Red. masses -- 5.0607 3.7669 5.7057 Frc consts -- 7.2340 5.4672 9.1168 IR Inten -- 83.0669 260.6274 919.4962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.05 -0.01 -0.08 0.01 0.00 0.03 0.15 -0.02 3 6 -0.08 0.29 -0.02 0.20 0.00 -0.01 -0.14 -0.12 0.02 4 6 -0.07 -0.28 0.03 -0.07 -0.07 0.01 0.23 0.21 -0.03 5 6 -0.13 0.15 -0.01 -0.06 0.01 0.00 -0.25 -0.09 0.02 6 6 0.19 -0.19 0.01 0.27 0.18 -0.03 0.14 0.08 -0.02 7 8 -0.04 0.01 0.00 -0.13 -0.07 0.01 -0.01 -0.01 0.00 8 6 -0.09 0.10 0.00 -0.05 -0.15 0.02 -0.24 -0.15 0.03 9 6 0.21 -0.10 0.00 -0.17 0.07 0.00 0.28 0.06 -0.02 10 1 -0.25 -0.04 0.02 0.45 0.00 -0.03 -0.35 0.16 0.01 11 1 -0.14 0.05 0.00 0.38 0.38 -0.06 0.11 0.33 -0.04 12 1 0.39 0.10 -0.03 0.34 -0.03 -0.02 0.23 -0.16 0.00 13 1 0.43 0.36 -0.06 0.21 0.29 -0.04 -0.22 -0.38 0.05 14 8 -0.02 -0.06 0.01 0.01 -0.01 0.00 -0.01 -0.08 0.01 15 1 -0.04 0.08 0.00 0.01 0.00 0.00 -0.06 0.07 0.00 16 1 -0.03 -0.11 0.10 -0.04 -0.01 0.00 0.05 -0.05 0.03 17 1 -0.03 -0.12 -0.07 -0.03 0.00 0.00 0.04 -0.05 -0.03 18 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 19 6 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 0.01 0.01 0.03 0.01 -0.01 0.01 0.01 0.00 22 1 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 23 1 -0.01 -0.02 -0.01 -0.02 0.00 -0.03 -0.01 -0.01 -0.02 24 1 0.02 -0.04 0.03 0.03 -0.01 0.04 0.03 0.00 0.03 25 1 -0.06 -0.02 0.03 -0.04 -0.02 0.03 -0.05 -0.02 0.02 26 1 0.02 0.01 0.01 0.05 -0.01 0.02 0.04 -0.01 0.01 27 1 0.01 0.01 -0.01 0.05 -0.01 -0.02 0.03 -0.01 -0.01 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1725.7626 3040.2227 3044.4377 Red. masses -- 9.4831 1.0357 1.0371 Frc consts -- 16.6404 5.6402 5.6633 IR Inten -- 199.4439 49.7206 11.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 2 6 0.12 0.66 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.14 -0.02 0.00 0.00 0.00 0.02 -0.02 0.00 14 8 -0.06 -0.41 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.20 0.26 -0.01 0.00 0.00 0.00 -0.32 -0.24 0.04 16 1 0.08 -0.18 0.14 0.00 0.00 0.00 0.03 0.42 0.48 17 1 0.06 -0.20 -0.11 0.00 0.00 0.00 -0.04 0.32 -0.56 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.25 -0.33 0.19 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.38 0.56 -0.06 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.46 0.11 0.33 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 26 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3066.4376 3098.2597 3103.6109 Red. masses -- 1.0629 1.1018 1.1002 Frc consts -- 5.8885 6.2317 6.2440 IR Inten -- 12.3147 28.0288 22.1474 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 -0.01 -0.01 -0.09 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 -0.01 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.48 0.52 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.37 0.59 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.04 0.05 0.04 -0.03 -0.01 0.00 0.00 0.00 20 6 0.00 0.01 -0.01 -0.07 -0.03 0.03 0.00 0.00 0.00 21 1 0.07 -0.08 0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 22 1 -0.05 -0.08 0.01 0.30 0.47 -0.04 0.00 0.00 0.00 23 1 -0.07 0.02 0.05 0.51 -0.14 -0.38 0.00 0.00 0.00 24 1 0.38 -0.10 -0.27 -0.30 0.07 0.23 0.00 0.00 0.00 25 1 -0.49 0.61 -0.36 -0.19 0.24 -0.15 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3112.1658 3130.8613 3150.3836 Red. masses -- 1.0978 1.1033 1.1012 Frc consts -- 6.2646 6.3717 6.4393 IR Inten -- 36.4790 22.2593 36.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.01 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 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.08 0.00 14 8 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 0.73 0.53 -0.10 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.21 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.12 -0.23 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 0.03 0.03 0.03 -0.02 -0.01 0.00 0.00 0.00 20 6 -0.02 -0.05 0.03 0.06 -0.06 0.01 0.00 0.00 0.00 21 1 -0.22 0.28 -0.16 -0.44 0.57 -0.34 0.00 0.00 0.00 22 1 0.24 0.35 -0.03 0.10 0.13 -0.01 0.00 0.00 0.00 23 1 0.17 -0.05 -0.13 -0.34 0.08 0.26 0.00 0.00 0.00 24 1 0.58 -0.13 -0.43 -0.23 0.05 0.18 0.00 0.00 0.00 25 1 0.15 -0.19 0.12 -0.14 0.17 -0.11 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3164.9413 3189.6417 3190.2154 Red. masses -- 1.0855 1.0871 1.0921 Frc consts -- 6.4062 6.5163 6.5488 IR Inten -- 21.8525 14.7631 38.3927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 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 -0.06 0.05 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.01 -0.07 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.02 -0.02 0.00 9 6 0.00 0.00 0.00 -0.01 -0.06 0.01 0.00 0.02 0.00 10 1 0.00 0.01 0.00 0.08 0.68 -0.07 -0.03 -0.25 0.03 11 1 0.02 -0.01 0.00 0.48 -0.37 0.01 -0.26 0.20 0.00 12 1 0.06 0.45 -0.05 0.04 0.34 -0.04 0.10 0.80 -0.08 13 1 0.69 -0.54 0.01 -0.16 0.12 0.00 -0.32 0.25 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 -0.07 0.01 0.01 0.01 0.00 0.01 0.01 0.00 16 1 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 17 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.00 0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3206.4987 3266.8453 3386.3031 Red. masses -- 1.0936 1.0532 1.1252 Frc consts -- 6.6249 6.6222 7.6023 IR Inten -- 14.5249 11.8189 0.0328 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 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.67 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.58 0.44 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 0.05 0.00 0.00 0.01 0.10 19 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 -0.01 -0.01 0.02 -0.22 -0.24 0.60 0.24 0.26 -0.63 27 1 -0.01 -0.01 -0.02 -0.19 -0.34 -0.61 -0.18 -0.33 -0.57 28 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 35 and mass 78.91834 Molecular mass: 257.01772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1697.293055 11666.405601 13133.899431 X 0.999759 0.021839 0.002203 Y -0.021860 0.999709 0.010165 Z -0.001981 -0.010211 0.999946 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05103 0.00742 0.00659 Rotational constants (GHZ): 1.06331 0.15470 0.13741 1 imaginary frequencies ignored. Zero-point vibrational energy 591925.0 (Joules/Mol) 141.47346 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.62 44.14 51.79 94.75 127.16 (Kelvin) 153.87 185.88 207.80 227.81 300.61 332.06 342.30 392.10 449.82 541.13 594.20 617.23 649.86 730.87 745.45 828.68 865.72 928.40 1016.76 1067.14 1135.45 1175.40 1222.96 1227.74 1275.81 1351.90 1360.00 1364.06 1374.37 1422.29 1441.47 1467.89 1505.42 1543.85 1567.32 1599.44 1638.99 1701.97 1724.74 1879.84 1881.62 1900.38 1932.89 1993.26 2010.64 2040.51 2049.11 2127.86 2151.72 2158.18 2163.69 2175.63 2194.55 2223.46 2241.04 2258.16 2369.38 2482.98 4374.20 4380.26 4411.91 4457.70 4465.40 4477.71 4504.61 4532.69 4553.64 4589.18 4590.00 4613.43 4700.26 4872.13 Zero-point correction= 0.225452 (Hartree/Particle) Thermal correction to Energy= 0.240783 Thermal correction to Enthalpy= 0.241728 Thermal correction to Gibbs Free Energy= 0.179202 Sum of electronic and zero-point Energies= -3149.584004 Sum of electronic and thermal Energies= -3149.568673 Sum of electronic and thermal Enthalpies= -3149.567729 Sum of electronic and thermal Free Energies= -3149.630255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.094 54.441 131.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.532 Rotational 0.889 2.981 33.919 Vibrational 149.316 48.480 55.146 Vibration 1 0.593 1.986 6.577 Vibration 2 0.594 1.984 5.785 Vibration 3 0.594 1.982 5.468 Vibration 4 0.597 1.971 4.274 Vibration 5 0.601 1.957 3.696 Vibration 6 0.606 1.944 3.324 Vibration 7 0.612 1.924 2.958 Vibration 8 0.616 1.909 2.744 Vibration 9 0.621 1.893 2.570 Vibration 10 0.642 1.827 2.053 Vibration 11 0.652 1.794 1.873 Vibration 12 0.656 1.783 1.818 Vibration 13 0.676 1.724 1.580 Vibration 14 0.701 1.650 1.348 Vibration 15 0.747 1.521 1.055 Vibration 16 0.777 1.442 0.916 Vibration 17 0.790 1.407 0.862 Vibration 18 0.810 1.357 0.791 Vibration 19 0.863 1.232 0.638 Vibration 20 0.873 1.210 0.614 Vibration 21 0.932 1.083 0.493 Vibration 22 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.374260D-82 -82.426826 -189.794781 Total V=0 0.187853D+22 21.273819 48.984778 Vib (Bot) 0.400298D-97 -97.397616 -224.266299 Vib (Bot) 1 0.100619D+02 1.002682 2.308760 Vib (Bot) 2 0.674877D+01 0.829225 1.909360 Vib (Bot) 3 0.574997D+01 0.759665 1.749194 Vib (Bot) 4 0.313354D+01 0.496035 1.142164 Vib (Bot) 5 0.232708D+01 0.366811 0.844614 Vib (Bot) 6 0.191631D+01 0.282465 0.650399 Vib (Bot) 7 0.157830D+01 0.198189 0.456348 Vib (Bot) 8 0.140613D+01 0.148027 0.340844 Vib (Bot) 9 0.127748D+01 0.106353 0.244886 Vib (Bot) 10 0.951010D+00 -0.021815 -0.050230 Vib (Bot) 11 0.853113D+00 -0.068993 -0.158863 Vib (Bot) 12 0.824966D+00 -0.083564 -0.192414 Vib (Bot) 13 0.708235D+00 -0.149822 -0.344979 Vib (Bot) 14 0.603889D+00 -0.219043 -0.504365 Vib (Bot) 15 0.482037D+00 -0.316919 -0.729733 Vib (Bot) 16 0.427429D+00 -0.369136 -0.849966 Vib (Bot) 17 0.406470D+00 -0.390972 -0.900245 Vib (Bot) 18 0.379150D+00 -0.421189 -0.969823 Vib (Bot) 19 0.321244D+00 -0.493165 -1.135554 Vib (Bot) 20 0.312080D+00 -0.505734 -1.164495 Vib (Bot) 21 0.265637D+00 -0.575712 -1.325626 Vib (Bot) 22 0.247723D+00 -0.606034 -1.395445 Vib (V=0) 0.200923D+07 6.303029 14.513261 Vib (V=0) 1 0.105744D+02 1.024254 2.358431 Vib (V=0) 2 0.726727D+01 0.861371 1.983380 Vib (V=0) 3 0.627166D+01 0.797383 1.836042 Vib (V=0) 4 0.367318D+01 0.565042 1.301058 Vib (V=0) 5 0.288019D+01 0.459421 1.057856 Vib (V=0) 6 0.248046D+01 0.394533 0.908445 Vib (V=0) 7 0.215561D+01 0.333569 0.768072 Vib (V=0) 8 0.199239D+01 0.299373 0.689333 Vib (V=0) 9 0.187184D+01 0.272269 0.626922 Vib (V=0) 10 0.157444D+01 0.197126 0.453899 Vib (V=0) 11 0.148884D+01 0.172848 0.397997 Vib (V=0) 12 0.146466D+01 0.165737 0.381623 Vib (V=0) 13 0.136695D+01 0.135752 0.312580 Vib (V=0) 14 0.128402D+01 0.108571 0.249993 Vib (V=0) 15 0.119452D+01 0.077194 0.177746 Vib (V=0) 16 0.115780D+01 0.063632 0.146518 Vib (V=0) 17 0.114437D+01 0.058568 0.134858 Vib (V=0) 18 0.112750D+01 0.052116 0.120002 Vib (V=0) 19 0.109430D+01 0.039138 0.090119 Vib (V=0) 20 0.108940D+01 0.037188 0.085628 Vib (V=0) 21 0.106618D+01 0.027832 0.064085 Vib (V=0) 22 0.105800D+01 0.024487 0.056383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161957D+09 8.209400 18.902842 Rotational 0.577285D+07 6.761390 15.568676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002016 -0.000003270 0.000001258 2 6 -0.000001589 0.000005827 0.000002115 3 6 -0.000001394 -0.000009826 0.000002361 4 6 0.000000052 0.000005552 0.000000000 5 6 -0.000001808 -0.000001448 -0.000000900 6 6 -0.000008755 0.000018671 0.000015179 7 8 0.000000251 -0.000035155 -0.000017642 8 6 0.000002236 -0.000001449 0.000001096 9 6 -0.000000646 0.000006006 -0.000001225 10 1 0.000000293 -0.000001018 0.000001633 11 1 -0.000000819 -0.000001719 -0.000000105 12 1 -0.000000774 -0.000000781 -0.000000398 13 1 -0.000001298 0.000000040 0.000000819 14 8 0.000000047 0.000000900 0.000001946 15 1 -0.000001797 0.000000033 0.000002058 16 1 -0.000003543 0.000001494 0.000001925 17 1 -0.000000391 0.000001687 0.000000832 18 6 0.000004496 0.000010677 0.000007024 19 6 -0.000004169 -0.000001417 -0.000009272 20 6 0.000003632 -0.000002629 0.000002296 21 1 -0.000000577 0.000000663 -0.000001946 22 1 0.000000942 -0.000001046 -0.000000376 23 1 0.000002509 -0.000000535 -0.000002555 24 1 -0.000002309 -0.000008030 -0.000008944 25 1 0.000016287 0.000019469 0.000006809 26 1 0.000001515 0.000000542 -0.000008591 27 1 0.000001962 0.000000828 0.000000078 28 35 -0.000002338 -0.000004067 0.000004524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035155 RMS 0.000006718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018544 RMS 0.000003223 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 --- -0.01682 0.00057 0.00090 0.00137 0.00309 Eigenvalues --- 0.00378 0.00896 0.01068 0.01300 0.01318 Eigenvalues --- 0.01450 0.01801 0.01855 0.01964 0.02100 Eigenvalues --- 0.02238 0.02644 0.02666 0.02842 0.02968 Eigenvalues --- 0.03085 0.03095 0.03502 0.03723 0.04189 Eigenvalues --- 0.04528 0.04777 0.04908 0.04987 0.05186 Eigenvalues --- 0.05558 0.05871 0.05886 0.08799 0.09698 Eigenvalues --- 0.10922 0.11402 0.11994 0.12135 0.12629 Eigenvalues --- 0.12706 0.13205 0.13324 0.15817 0.15907 Eigenvalues --- 0.17522 0.19194 0.19919 0.20313 0.21740 Eigenvalues --- 0.22164 0.22998 0.25644 0.29361 0.29795 Eigenvalues --- 0.31700 0.31991 0.32358 0.33420 0.33512 Eigenvalues --- 0.33603 0.33862 0.34070 0.34713 0.34955 Eigenvalues --- 0.35486 0.36001 0.36388 0.36477 0.38272 Eigenvalues --- 0.38877 0.39025 0.41319 0.43938 0.43982 Eigenvalues --- 0.52182 0.60154 0.77847 Eigenvectors required to have negative eigenvalues: R15 R23 D52 D53 D51 1 0.58568 -0.47636 0.24175 0.23984 0.23274 D54 D56 D55 A52 A37 1 -0.18645 -0.17935 -0.17744 0.15161 0.13962 Angle between quadratic step and forces= 60.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00366012 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89833 0.00000 0.00000 0.00000 0.00000 2.89833 R2 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R3 2.07285 0.00000 0.00000 0.00001 0.00001 2.07286 R4 2.07292 0.00000 0.00000 -0.00001 -0.00001 2.07291 R5 2.76635 0.00000 0.00000 0.00000 0.00000 2.76635 R6 2.33264 0.00000 0.00000 0.00000 0.00000 2.33264 R7 2.67480 0.00000 0.00000 0.00001 0.00001 2.67481 R8 2.67248 0.00000 0.00000 -0.00001 -0.00001 2.67247 R9 2.60648 0.00000 0.00000 0.00000 0.00000 2.60647 R10 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R11 2.71344 0.00000 0.00000 0.00001 0.00001 2.71345 R12 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R13 2.43773 0.00000 0.00000 0.00001 0.00001 2.43775 R14 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R15 3.90603 0.00000 0.00000 0.00010 0.00010 3.90613 R16 4.23555 0.00001 0.00000 -0.00031 -0.00031 4.23524 R17 2.60811 0.00000 0.00000 0.00001 0.00001 2.60812 R18 2.05264 0.00000 0.00000 -0.00001 -0.00001 2.05264 R19 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R20 2.84744 0.00000 0.00000 -0.00003 -0.00003 2.84741 R21 2.03195 0.00000 0.00000 0.00003 0.00003 2.03198 R22 2.03387 0.00000 0.00000 -0.00006 -0.00006 2.03381 R23 4.72168 0.00000 0.00000 0.00016 0.00016 4.72184 R24 2.88973 0.00000 0.00000 0.00006 0.00006 2.88979 R25 2.06719 0.00000 0.00000 0.00003 0.00003 2.06721 R26 2.07125 0.00000 0.00000 -0.00002 -0.00002 2.07123 R27 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 R28 2.07345 0.00000 0.00000 0.00000 0.00000 2.07346 R29 2.07225 0.00000 0.00000 0.00003 0.00003 2.07228 R30 5.47327 0.00000 0.00000 0.00290 0.00290 5.47618 A1 1.88945 0.00000 0.00000 0.00000 0.00000 1.88945 A2 1.94554 0.00000 0.00000 -0.00008 -0.00008 1.94546 A3 1.94574 0.00000 0.00000 0.00009 0.00009 1.94583 A4 1.90620 0.00000 0.00000 -0.00005 -0.00005 1.90615 A5 1.90584 0.00000 0.00000 0.00004 0.00004 1.90588 A6 1.87062 0.00000 0.00000 0.00000 0.00000 1.87062 A7 2.06972 0.00000 0.00000 0.00001 0.00001 2.06973 A8 2.06549 0.00000 0.00000 0.00000 0.00000 2.06548 A9 2.14798 0.00000 0.00000 0.00000 0.00000 2.14797 A10 2.15581 0.00000 0.00000 0.00001 0.00001 2.15581 A11 2.08605 0.00000 0.00000 -0.00001 -0.00001 2.08605 A12 2.04133 0.00000 0.00000 0.00000 0.00000 2.04132 A13 2.12345 0.00000 0.00000 -0.00002 -0.00002 2.12344 A14 2.09050 0.00000 0.00000 0.00001 0.00001 2.09052 A15 2.06923 0.00000 0.00000 0.00001 0.00001 2.06923 A16 2.12768 0.00000 0.00000 0.00002 0.00002 2.12770 A17 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A18 2.04240 0.00000 0.00000 -0.00002 -0.00002 2.04238 A19 2.08641 0.00000 0.00000 -0.00002 -0.00002 2.08639 A20 2.02266 0.00000 0.00000 -0.00001 -0.00001 2.02265 A21 2.17411 0.00000 0.00000 0.00003 0.00003 2.17414 A22 2.13503 -0.00002 0.00000 -0.00034 -0.00034 2.13469 A23 1.01888 0.00000 0.00000 0.00008 0.00008 1.01896 A24 2.11735 0.00000 0.00000 -0.00001 -0.00001 2.11734 A25 2.07479 0.00000 0.00000 0.00005 0.00005 2.07484 A26 2.09104 0.00000 0.00000 -0.00004 -0.00004 2.09100 A27 2.13390 0.00000 0.00000 0.00002 0.00002 2.13392 A28 2.04966 0.00000 0.00000 0.00000 0.00000 2.04965 A29 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09961 A30 1.61007 0.00000 0.00000 0.00057 0.00057 1.61065 A31 1.52251 0.00000 0.00000 0.00026 0.00026 1.52277 A32 1.55766 0.00000 0.00000 -0.00071 -0.00071 1.55695 A33 2.11975 0.00000 0.00000 -0.00012 -0.00012 2.11963 A34 2.10492 0.00000 0.00000 0.00007 0.00007 2.10499 A35 1.71917 0.00000 0.00000 0.00002 0.00002 1.71919 A36 2.05827 0.00000 0.00000 0.00005 0.00005 2.05832 A37 1.48703 0.00000 0.00000 0.00030 0.00030 1.48734 A38 1.52306 0.00000 0.00000 -0.00046 -0.00046 1.52260 A39 1.96849 0.00000 0.00000 0.00019 0.00019 1.96868 A40 1.89434 0.00000 0.00000 -0.00009 -0.00009 1.89425 A41 1.86763 0.00000 0.00000 0.00015 0.00015 1.86777 A42 1.92459 0.00000 0.00000 0.00002 0.00002 1.92460 A43 1.92444 0.00000 0.00000 -0.00019 -0.00019 1.92425 A44 1.88145 0.00000 0.00000 -0.00008 -0.00008 1.88138 A45 1.91271 0.00000 0.00000 0.00004 0.00004 1.91274 A46 1.94141 0.00000 0.00000 -0.00007 -0.00007 1.94134 A47 1.92669 0.00000 0.00000 0.00006 0.00006 1.92675 A48 1.89740 0.00000 0.00000 0.00008 0.00008 1.89748 A49 1.89965 0.00000 0.00000 -0.00004 -0.00004 1.89961 A50 1.88516 0.00000 0.00000 -0.00007 -0.00007 1.88508 A51 1.57730 0.00000 0.00000 -0.00132 -0.00132 1.57598 A52 1.68552 0.00000 0.00000 0.00093 0.00093 1.68645 A53 0.79684 0.00000 0.00000 -0.00038 -0.00038 0.79646 A54 3.15391 -0.00002 0.00000 -0.00025 -0.00025 3.15366 A55 3.32924 0.00001 0.00000 0.00060 0.00059 3.32984 A56 3.02126 0.00001 0.00000 0.00961 0.00961 3.03087 A57 3.10126 0.00001 0.00000 0.00100 0.00100 3.10227 D1 -3.13825 0.00000 0.00000 -0.00090 -0.00090 -3.13915 D2 0.00304 0.00000 0.00000 -0.00092 -0.00092 0.00212 D3 -1.04131 0.00000 0.00000 -0.00100 -0.00100 -1.04231 D4 2.09998 0.00000 0.00000 -0.00103 -0.00103 2.09895 D5 1.04832 0.00000 0.00000 -0.00100 -0.00100 1.04732 D6 -2.09357 0.00000 0.00000 -0.00102 -0.00102 -2.09460 D7 -0.00332 0.00000 0.00000 0.00010 0.00010 -0.00323 D8 3.13917 0.00000 0.00000 0.00005 0.00005 3.13922 D9 3.13859 0.00000 0.00000 0.00012 0.00012 3.13871 D10 -0.00211 0.00000 0.00000 0.00008 0.00008 -0.00203 D11 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D12 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D13 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D14 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14134 D15 3.14113 0.00000 0.00000 -0.00002 -0.00002 3.14111 D16 0.00082 0.00000 0.00000 0.00014 0.00014 0.00095 D17 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00032 D18 -3.13994 0.00000 0.00000 0.00010 0.00010 -3.13984 D19 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D20 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D21 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14116 D22 -0.00019 0.00000 0.00000 -0.00004 -0.00004 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Job cpu time: 0 days 0 hours 41 minutes 52.9 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 05:44:31 2018.