Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199046/Gau-1582865.inp" -scrdir="/scratch/webmo-1704971/199046/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1582866. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity F REQ ---------------------------------------------------------------------- 1/5=1,10=4,11=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=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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=1,18=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; ----------------------------------------- C6H12O2Br(-1) SN2 transition state search ----------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 4 D5 0 C 1 B8 4 A7 3 D6 0 C 9 B9 1 A8 4 D7 0 C 10 B10 9 A9 1 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 1 D12 0 H 10 B15 9 A14 1 D13 0 H 9 B16 1 A15 10 D14 0 H 9 B17 1 A16 10 D15 0 H 1 B18 9 A17 10 D16 0 H 1 B19 9 A18 10 D17 0 Br 4 B20 3 A19 2 D18 0 Variables: B1 2.16508 B2 1.27854 B3 1.53938 B4 1.09463 B5 1.09286 B6 1.08905 B7 1.2395 B8 1.49984 B9 1.52779 B10 1.52959 B11 1.09422 B12 1.09449 B13 1.09469 B14 1.09443 B15 1.09417 B16 1.09262 B17 1.09328 B18 1.0747 B19 1.07203 B20 6.76619 A1 114.36135 A2 113.71821 A3 109.8721 A4 109.40902 A5 110.75812 A6 126.98524 A7 98.80771 A8 113.84958 A9 112.78285 A10 111.54598 A11 111.0932 A12 111.22126 A13 108.56403 A14 108.71011 A15 108.80549 A16 106.78299 A17 119.61009 A18 121.25718 A19 15.16673 D1 175.55559 D2 -66.28535 D3 50.43213 D4 172.21307 D5 179.57549 D6 88.0396 D7 101.92686 D8 -179.66515 D9 -179.77766 D10 -59.7074 D11 60.01855 D12 -57.85116 D13 58.41054 D14 123.32309 D15 -121.76754 D16 176.48522 D17 6.71094 D18 -35.76151 Add virtual bond connecting atoms O2 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms O2 and H20 Dist= 4.21D+00. Add virtual bond connecting atoms Br21 and C1 Dist= 4.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1651 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.4998 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0747 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.072 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.4909 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.2785 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.2264 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5394 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2395 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.5278 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5296 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0942 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 95.0885 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 87.0399 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 162.5717 calculate D2E/DX2 analytically ! ! A4 A(9,1,19) 119.6101 calculate D2E/DX2 analytically ! ! A5 A(9,1,20) 121.2572 calculate D2E/DX2 analytically ! ! A6 A(9,1,21) 100.8249 calculate D2E/DX2 analytically ! ! A7 A(19,1,20) 118.3613 calculate D2E/DX2 analytically ! ! A8 A(19,1,21) 91.202 calculate D2E/DX2 analytically ! ! A9 A(20,1,21) 86.5711 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 114.3613 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 133.7532 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 113.7182 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 126.9852 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 119.2952 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 109.8721 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 109.409 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 110.7581 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 106.6086 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.8179 calculate D2E/DX2 analytically ! ! A20 A(6,4,7) 110.2867 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 113.8496 calculate D2E/DX2 analytically ! ! A22 A(1,9,17) 108.8055 calculate D2E/DX2 analytically ! ! A23 A(1,9,18) 106.783 calculate D2E/DX2 analytically ! ! A24 A(10,9,17) 110.1994 calculate D2E/DX2 analytically ! ! A25 A(10,9,18) 110.1365 calculate D2E/DX2 analytically ! ! A26 A(17,9,18) 106.7765 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 112.7829 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 108.564 calculate D2E/DX2 analytically ! ! A29 A(9,10,16) 108.7101 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 109.7223 calculate D2E/DX2 analytically ! ! A31 A(11,10,16) 109.7281 calculate D2E/DX2 analytically ! ! A32 A(15,10,16) 107.167 calculate D2E/DX2 analytically ! ! A33 A(10,11,12) 111.546 calculate D2E/DX2 analytically ! ! A34 A(10,11,13) 111.0932 calculate D2E/DX2 analytically ! ! A35 A(10,11,14) 111.2213 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 107.6171 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 107.6535 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 107.517 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 99.4931 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -19.9862 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -104.5584 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,10) 87.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,17) -149.6745 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,18) -34.7651 calculate D2E/DX2 analytically ! ! D7 D(19,1,9,10) 176.4852 calculate D2E/DX2 analytically ! ! D8 D(19,1,9,17) -60.1917 calculate D2E/DX2 analytically ! ! D9 D(19,1,9,18) 54.7177 calculate D2E/DX2 analytically ! ! D10 D(20,1,9,10) 6.7109 calculate D2E/DX2 analytically ! ! D11 D(20,1,9,17) 130.034 calculate D2E/DX2 analytically ! ! D12 D(20,1,9,18) -115.0566 calculate D2E/DX2 analytically ! ! D13 D(21,1,9,10) -85.8584 calculate D2E/DX2 analytically ! ! D14 D(21,1,9,17) 37.4647 calculate D2E/DX2 analytically ! ! D15 D(21,1,9,18) 152.374 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 175.5556 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -4.8689 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 150.4652 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,8) -29.9593 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -66.2853 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,6) 50.4321 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 172.2131 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 114.1035 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -129.179 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,7) -7.3981 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,11) -179.6651 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,15) -57.8512 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,16) 58.4105 calculate D2E/DX2 analytically ! ! D29 D(17,9,10,11) 57.7736 calculate D2E/DX2 analytically ! ! D30 D(17,9,10,15) 179.5876 calculate D2E/DX2 analytically ! ! D31 D(17,9,10,16) -64.1507 calculate D2E/DX2 analytically ! ! D32 D(18,9,10,11) -59.7736 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,15) 62.0403 calculate D2E/DX2 analytically ! ! D34 D(18,9,10,16) 178.302 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,12) -179.7777 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,13) -59.7074 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,14) 60.0186 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,12) 59.0648 calculate D2E/DX2 analytically ! ! D39 D(15,10,11,13) 179.1351 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,14) -61.139 calculate D2E/DX2 analytically ! ! D41 D(16,10,11,12) -58.4294 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,13) 61.6408 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,14) -178.6332 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 126. 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 8 0 0.000000 0.000000 2.165084 3 6 0 1.164698 0.000000 2.692467 4 6 0 1.149167 0.109214 4.227891 5 1 0 0.761746 1.088209 4.527386 6 1 0 0.463891 -0.636745 4.638124 7 1 0 2.149262 -0.032414 4.635062 8 8 0 2.250928 -0.084036 2.101371 9 6 0 -0.246391 -1.473474 -0.133027 10 6 0 -1.725249 -1.856602 -0.115034 11 6 0 -1.948116 -3.364367 -0.243958 12 1 0 -3.013046 -3.615584 -0.232729 13 1 0 -1.527564 -3.746124 -1.179531 14 1 0 -1.470280 -3.907245 0.577809 15 1 0 -2.167130 -1.496498 0.819231 16 1 0 -2.232433 -1.336956 -0.933529 17 1 0 0.223882 -1.827524 -1.053517 18 1 0 0.277847 -1.957264 0.695455 19 1 0 1.008629 0.366836 0.055498 20 1 0 -0.801803 0.681932 0.203268 21 35 0 -0.187535 0.722106 -2.376574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.165084 0.000000 3 C 2.933582 1.278536 0.000000 4 C 4.382645 2.363829 1.539381 0.000000 5 H 4.718228 2.710152 2.171059 1.094634 0.000000 6 H 4.704554 2.595489 2.163828 1.092862 1.753980 7 H 5.109225 3.274320 2.178094 1.089053 1.786782 8 O 3.080503 2.253397 1.239497 2.402772 3.078534 9 C 1.499844 2.741013 3.485071 4.844594 5.412764 10 C 2.537063 3.409163 4.436308 5.566659 6.033997 11 C 3.895335 4.573577 5.443452 6.454174 7.066435 12 H 4.712224 5.282083 6.251621 7.148095 7.683321 13 H 4.214047 5.249128 6.022798 7.160219 7.821804 14 H 4.214517 4.466288 5.165410 6.026321 6.748012 15 H 2.758097 2.957581 4.104827 5.019473 5.386041 16 H 2.764541 4.046309 5.145464 6.337735 6.683422 17 H 2.121289 3.708013 4.272866 5.700911 6.319595 18 H 2.095648 2.463309 2.933504 4.184212 4.918613 19 H 1.074700 2.366908 2.666934 4.182701 4.536421 20 H 1.072025 2.226352 3.244730 4.509089 4.616031 21 Br 2.490926 4.602528 5.295767 6.766193 6.978526 6 7 8 9 10 6 H 0.000000 7 H 1.790447 0.000000 8 O 3.151841 2.536256 0.000000 9 C 4.895763 5.527250 3.627627 0.000000 10 C 5.373350 6.395539 4.885123 1.527787 0.000000 11 C 6.090355 7.189942 5.821779 2.546301 1.529590 12 H 6.684892 7.948832 6.754945 3.500422 2.183183 13 H 6.890518 7.817940 6.200984 2.810963 2.177734 14 H 5.560877 6.676579 5.548474 2.815392 2.179490 15 H 4.716502 5.944355 4.812294 2.143960 1.094433 16 H 6.229268 7.204880 5.557063 2.145647 1.094168 17 H 5.819823 6.268130 4.135455 1.092616 2.163494 18 H 4.162093 4.767363 3.062455 1.093280 2.163196 19 H 4.722751 4.736333 2.435608 2.235477 3.528009 20 H 4.796753 5.372139 3.675414 2.251078 2.719968 21 Br 7.174735 7.429197 5.162166 3.139672 3.758839 11 12 13 14 15 11 C 0.000000 12 H 1.094218 0.000000 13 H 1.094486 1.766390 0.000000 14 H 1.094689 1.766965 1.765641 0.000000 15 H 2.160387 2.512512 3.076509 2.521029 0.000000 16 H 2.160264 2.508510 2.522191 3.077565 1.761217 17 H 2.781159 3.787948 2.600858 3.139530 3.055111 18 H 2.795952 3.800201 3.158338 2.621491 2.491092 19 H 4.770104 5.667152 4.987385 4.968457 3.760419 20 H 4.229253 4.852662 4.695375 4.652708 2.643688 21 Br 4.934264 5.603136 4.815980 5.639566 4.365108 16 17 18 19 20 16 H 0.000000 17 H 2.507695 0.000000 18 H 3.056121 1.754608 0.000000 19 H 3.792831 2.580883 2.518934 0.000000 20 H 2.723035 2.988128 2.893657 1.843580 0.000000 21 Br 3.240945 2.901785 4.102800 2.733496 2.652268 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026443 -0.289617 -0.134831 2 8 0 2.046483 -0.040356 -0.707924 3 6 0 2.881465 -0.619534 0.067971 4 6 0 4.341132 -0.524615 -0.411672 5 1 0 4.464314 -1.087484 -1.342386 6 1 0 4.580690 0.516454 -0.642183 7 1 0 5.022154 -0.909990 0.345779 8 8 0 2.627956 -1.214822 1.125193 9 6 0 -0.142687 1.049862 0.529860 10 6 0 -0.523485 2.181501 -0.423302 11 6 0 -0.627251 3.536906 0.277951 12 1 0 -0.904475 4.331183 -0.421752 13 1 0 -1.382856 3.514077 1.069430 14 1 0 0.324766 3.818265 0.739303 15 1 0 0.226012 2.233817 -1.219104 16 1 0 -1.479410 1.935869 -0.895610 17 1 0 -0.871283 0.978523 1.340951 18 1 0 0.825663 1.257600 0.992899 19 1 0 0.292362 -1.140964 0.438364 20 1 0 -0.096499 -0.390055 -1.199839 21 35 0 -2.394667 -1.057797 -0.056568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1340608 0.4669807 0.3530318 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.6430240094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2960.66606997 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 341 NBasis= 341 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 341 NOA= 50 NOB= 50 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.56380796D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 2.20D-14 1.52D-09 XBig12= 1.37D-01 2.19D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.20D-14 1.52D-09 XBig12= 1.73D-02 3.34D-02. 60 vectors produced by pass 2 Test12= 2.20D-14 1.52D-09 XBig12= 3.13D-04 2.08D-03. 60 vectors produced by pass 3 Test12= 2.20D-14 1.52D-09 XBig12= 1.55D-06 1.68D-04. 60 vectors produced by pass 4 Test12= 2.20D-14 1.52D-09 XBig12= 3.75D-09 7.06D-06. 58 vectors produced by pass 5 Test12= 2.20D-14 1.52D-09 XBig12= 6.74D-12 2.98D-07. 16 vectors produced by pass 6 Test12= 2.20D-14 1.52D-09 XBig12= 9.02D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 374 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.60614 -62.26077 -56.07901 -56.07741 -56.07740 Alpha occ. eigenvalues -- -18.94487 -18.93130 -10.12582 -10.10028 -10.05958 Alpha occ. eigenvalues -- -10.05118 -10.04793 -10.03820 -8.47906 -6.30517 Alpha occ. eigenvalues -- -6.30010 -6.30006 -2.41622 -2.41486 -2.41481 Alpha occ. eigenvalues -- -2.41078 -2.41078 -0.89897 -0.81116 -0.68767 Alpha occ. eigenvalues -- -0.62036 -0.59192 -0.55568 -0.51231 -0.46409 Alpha occ. eigenvalues -- -0.37591 -0.35315 -0.33581 -0.32668 -0.30859 Alpha occ. eigenvalues -- -0.30573 -0.29625 -0.28448 -0.27530 -0.25533 Alpha occ. eigenvalues -- -0.23951 -0.23073 -0.22466 -0.21935 -0.15032 Alpha occ. eigenvalues -- -0.12627 -0.10758 -0.10699 -0.10510 -0.09967 Alpha virt. eigenvalues -- 0.09100 0.09749 0.11121 0.12358 0.13040 Alpha virt. eigenvalues -- 0.13535 0.14650 0.15278 0.15425 0.16094 Alpha virt. eigenvalues -- 0.16328 0.16798 0.17856 0.18111 0.18464 Alpha virt. eigenvalues -- 0.18591 0.19205 0.20511 0.20640 0.21422 Alpha virt. eigenvalues -- 0.23134 0.23955 0.24321 0.25109 0.25667 Alpha virt. eigenvalues -- 0.26244 0.27368 0.27814 0.28267 0.28497 Alpha virt. eigenvalues -- 0.29563 0.29754 0.30083 0.31931 0.32268 Alpha virt. eigenvalues -- 0.33160 0.34290 0.34991 0.35939 0.36548 Alpha virt. eigenvalues -- 0.37052 0.37983 0.38686 0.39389 0.41101 Alpha virt. eigenvalues -- 0.41520 0.42755 0.42929 0.43514 0.44614 Alpha virt. eigenvalues -- 0.45953 0.47131 0.47668 0.49842 0.50449 Alpha virt. eigenvalues -- 0.51381 0.51949 0.52025 0.53190 0.53741 Alpha virt. eigenvalues -- 0.54170 0.55666 0.56512 0.56806 0.57650 Alpha virt. eigenvalues -- 0.58931 0.59560 0.60004 0.61285 0.62390 Alpha virt. eigenvalues -- 0.63337 0.64151 0.65169 0.66540 0.67800 Alpha virt. eigenvalues -- 0.68877 0.70159 0.70783 0.72744 0.73153 Alpha virt. eigenvalues -- 0.74650 0.75375 0.76013 0.77117 0.77327 Alpha virt. eigenvalues -- 0.78929 0.80254 0.81548 0.82067 0.83395 Alpha virt. eigenvalues -- 0.84781 0.85305 0.86331 0.86458 0.88316 Alpha virt. eigenvalues -- 0.90531 0.91629 0.93240 0.96813 0.97376 Alpha virt. eigenvalues -- 0.98449 1.00178 1.01308 1.03140 1.07280 Alpha virt. eigenvalues -- 1.07861 1.08566 1.13005 1.13840 1.15667 Alpha virt. eigenvalues -- 1.17664 1.19598 1.19946 1.20373 1.23173 Alpha virt. eigenvalues -- 1.25134 1.25894 1.28861 1.30287 1.31365 Alpha virt. eigenvalues -- 1.32272 1.33129 1.33746 1.35974 1.38073 Alpha virt. eigenvalues -- 1.38462 1.39701 1.40496 1.43497 1.45228 Alpha virt. eigenvalues -- 1.46741 1.50216 1.51378 1.55356 1.57224 Alpha virt. eigenvalues -- 1.57881 1.59131 1.63388 1.67453 1.72499 Alpha virt. eigenvalues -- 1.75047 1.79662 1.82171 1.82940 1.84019 Alpha virt. eigenvalues -- 1.85206 1.86259 1.87424 1.92911 1.94293 Alpha virt. eigenvalues -- 1.97302 1.98553 2.00237 2.03734 2.04693 Alpha virt. eigenvalues -- 2.06250 2.07286 2.08134 2.08881 2.11395 Alpha virt. eigenvalues -- 2.13984 2.15601 2.17780 2.19684 2.20354 Alpha virt. eigenvalues -- 2.22017 2.22297 2.24526 2.27854 2.29513 Alpha virt. eigenvalues -- 2.30721 2.31437 2.35115 2.38486 2.39432 Alpha virt. eigenvalues -- 2.41114 2.43308 2.45019 2.45079 2.46160 Alpha virt. eigenvalues -- 2.48331 2.49632 2.50427 2.51295 2.53852 Alpha virt. eigenvalues -- 2.58690 2.59773 2.61223 2.63774 2.66932 Alpha virt. eigenvalues -- 2.68489 2.70793 2.75733 2.78320 2.79501 Alpha virt. eigenvalues -- 2.80631 2.82746 2.86052 2.86409 2.92556 Alpha virt. eigenvalues -- 2.93948 2.98447 3.00843 3.03301 3.07081 Alpha virt. eigenvalues -- 3.08232 3.10665 3.17175 3.24014 3.25942 Alpha virt. eigenvalues -- 3.31616 3.33950 3.35641 3.38644 3.40438 Alpha virt. eigenvalues -- 3.42765 3.44919 3.46010 3.47919 3.48683 Alpha virt. eigenvalues -- 3.52999 3.53949 3.54663 3.56600 3.58304 Alpha virt. eigenvalues -- 3.61177 3.62872 3.64531 3.65078 3.67675 Alpha virt. eigenvalues -- 3.70609 3.71718 3.74476 3.76557 3.77199 Alpha virt. eigenvalues -- 3.77804 3.83448 3.88734 3.92794 3.95189 Alpha virt. eigenvalues -- 4.06992 4.16494 4.27956 4.32128 4.32651 Alpha virt. eigenvalues -- 4.34035 4.35803 4.39146 4.41035 4.47216 Alpha virt. eigenvalues -- 4.48862 4.61537 4.73209 5.23750 5.25801 Alpha virt. eigenvalues -- 5.42074 5.45052 5.94101 6.23651 6.40602 Alpha virt. eigenvalues -- 6.41174 6.44903 6.48630 6.51839 6.94463 Alpha virt. eigenvalues -- 6.95254 7.02897 7.03509 7.17367 7.18905 Alpha virt. eigenvalues -- 7.27626 7.33399 7.40416 7.44475 7.52418 Alpha virt. eigenvalues -- 7.76241 7.78107 7.88540 24.00713 24.02064 Alpha virt. eigenvalues -- 24.10358 24.14269 24.17553 24.26751 48.20469 Alpha virt. eigenvalues -- 50.15249 50.17686 289.97642 289.99434 290.09735 Alpha virt. eigenvalues -- 1021.01584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.844760 0.164923 -0.103330 -0.006496 0.001643 -0.000538 2 O 0.164923 8.407189 0.308259 -0.111635 -0.000766 -0.000571 3 C -0.103330 0.308259 4.955528 -0.116614 -0.029015 -0.024921 4 C -0.006496 -0.111635 -0.116614 5.598513 0.393055 0.385685 5 H 0.001643 -0.000766 -0.029015 0.393055 0.595316 -0.032640 6 H -0.000538 -0.000571 -0.024921 0.385685 -0.032640 0.595940 7 H -0.002087 0.005938 -0.089004 0.471931 -0.033157 -0.036185 8 O 0.031923 -0.087673 0.458215 -0.035921 0.001349 0.004260 9 C -0.443293 -0.083752 0.017715 -0.079123 -0.000562 0.005195 10 C 0.086847 -0.014868 0.014678 0.007889 0.000143 -0.000209 11 C -0.151994 -0.004459 0.009454 0.001470 -0.000003 -0.000193 12 H 0.004982 0.000007 -0.000060 0.000012 0.000000 -0.000000 13 H -0.006326 -0.000115 0.000151 0.000089 -0.000000 0.000000 14 H -0.001554 -0.000155 0.000630 -0.000448 0.000000 -0.000006 15 H -0.001554 -0.001750 0.002145 0.002553 -0.000003 -0.000059 16 H -0.023366 0.000022 -0.000304 -0.000450 0.000000 -0.000001 17 H 0.025575 0.004999 0.000460 0.000548 -0.000000 -0.000002 18 H -0.086205 -0.019762 0.010370 -0.001141 -0.000003 -0.000121 19 H 0.415397 -0.034935 0.002914 0.004464 -0.000048 -0.000044 20 H 0.442084 -0.052776 0.006651 0.000410 -0.000051 -0.000061 21 Br 0.119674 0.025303 -0.007593 0.002688 -0.000068 0.000055 7 8 9 10 11 12 1 C -0.002087 0.031923 -0.443293 0.086847 -0.151994 0.004982 2 O 0.005938 -0.087673 -0.083752 -0.014868 -0.004459 0.000007 3 C -0.089004 0.458215 0.017715 0.014678 0.009454 -0.000060 4 C 0.471931 -0.035921 -0.079123 0.007889 0.001470 0.000012 5 H -0.033157 0.001349 -0.000562 0.000143 -0.000003 0.000000 6 H -0.036185 0.004260 0.005195 -0.000209 -0.000193 -0.000000 7 H 0.581164 -0.006081 0.000720 -0.000233 0.000074 -0.000000 8 O -0.006081 8.296468 -0.097205 0.008971 -0.000161 0.000002 9 C 0.000720 -0.097205 5.874380 -0.049131 0.134867 0.016663 10 C -0.000233 0.008971 -0.049131 5.388697 0.028003 -0.027053 11 C 0.000074 -0.000161 0.134867 0.028003 5.340926 0.378249 12 H -0.000000 0.000002 0.016663 -0.027053 0.378249 0.612166 13 H -0.000000 0.000004 -0.003467 -0.065984 0.443414 -0.032308 14 H 0.000000 0.000016 -0.019291 -0.054024 0.441569 -0.033118 15 H 0.000002 0.000288 -0.088750 0.460870 -0.040833 -0.005904 16 H 0.000000 -0.000018 -0.043992 0.437531 -0.030546 -0.005969 17 H -0.000003 0.000755 0.315619 0.005967 -0.022179 -0.000295 18 H 0.000044 0.004537 0.496687 -0.069390 -0.000091 -0.000271 19 H 0.000093 0.002326 -0.014821 0.000272 0.000398 0.000006 20 H 0.000041 0.001508 -0.050408 -0.004939 0.002236 -0.000044 21 Br -0.000061 0.004705 -0.047897 -0.025145 -0.004000 0.000024 13 14 15 16 17 18 1 C -0.006326 -0.001554 -0.001554 -0.023366 0.025575 -0.086205 2 O -0.000115 -0.000155 -0.001750 0.000022 0.004999 -0.019762 3 C 0.000151 0.000630 0.002145 -0.000304 0.000460 0.010370 4 C 0.000089 -0.000448 0.002553 -0.000450 0.000548 -0.001141 5 H -0.000000 0.000000 -0.000003 0.000000 -0.000000 -0.000003 6 H 0.000000 -0.000006 -0.000059 -0.000001 -0.000002 -0.000121 7 H -0.000000 0.000000 0.000002 0.000000 -0.000003 0.000044 8 O 0.000004 0.000016 0.000288 -0.000018 0.000755 0.004537 9 C -0.003467 -0.019291 -0.088750 -0.043992 0.315619 0.496687 10 C -0.065984 -0.054024 0.460870 0.437531 0.005967 -0.069390 11 C 0.443414 0.441569 -0.040833 -0.030546 -0.022179 -0.000091 12 H -0.032308 -0.033118 -0.005904 -0.005969 -0.000295 -0.000271 13 H 0.589550 -0.038669 0.008248 -0.006619 0.004279 -0.000297 14 H -0.038669 0.594575 -0.007062 0.007898 0.000160 0.004413 15 H 0.008248 -0.007062 0.598668 -0.041131 0.008708 -0.006774 16 H -0.006619 0.007898 -0.041131 0.579154 -0.006725 0.008025 17 H 0.004279 0.000160 0.008708 -0.006725 0.596585 -0.038696 18 H -0.000297 0.004413 -0.006774 0.008025 -0.038696 0.567023 19 H 0.000013 0.000007 0.000142 0.000094 -0.002354 -0.003477 20 H 0.000051 0.000057 0.002912 0.001212 0.005176 0.002648 21 Br 0.000540 -0.000046 0.001045 0.007939 -0.011604 0.008527 19 20 21 1 C 0.415397 0.442084 0.119674 2 O -0.034935 -0.052776 0.025303 3 C 0.002914 0.006651 -0.007593 4 C 0.004464 0.000410 0.002688 5 H -0.000048 -0.000051 -0.000068 6 H -0.000044 -0.000061 0.000055 7 H 0.000093 0.000041 -0.000061 8 O 0.002326 0.001508 0.004705 9 C -0.014821 -0.050408 -0.047897 10 C 0.000272 -0.004939 -0.025145 11 C 0.000398 0.002236 -0.004000 12 H 0.000006 -0.000044 0.000024 13 H 0.000013 0.000051 0.000540 14 H 0.000007 0.000057 -0.000046 15 H 0.000142 0.002912 0.001045 16 H 0.000094 0.001212 0.007939 17 H -0.002354 0.005176 -0.011604 18 H -0.003477 0.002648 0.008527 19 H 0.468160 -0.020807 -0.033495 20 H -0.020807 0.541912 -0.040409 21 Br -0.033495 -0.040409 35.630186 Mulliken charges: 1 1 C -0.311066 2 O -0.503423 3 C 0.583669 4 C -0.517477 5 H 0.104809 6 H 0.104415 7 H 0.106802 8 O -0.588268 9 C 0.159848 10 C -0.128892 11 C -0.526203 12 H 0.092913 13 H 0.107444 14 H 0.105047 15 H 0.108240 16 H 0.117245 17 H 0.113026 18 H 0.123952 19 H 0.215694 20 H 0.162596 21 Br -0.630370 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067224 2 O -0.503423 3 C 0.583669 4 C -0.201452 8 O -0.588268 9 C 0.396825 10 C 0.096592 11 C -0.220799 21 Br -0.630370 APT charges: 1 1 C -0.617575 2 O -0.721031 3 C 0.425370 4 C -1.252780 5 H 0.410949 6 H 0.321197 7 H 0.603564 8 O -0.569731 9 C -0.461990 10 C -0.342472 11 C -1.331636 12 H 0.575354 13 H 0.321876 14 H 0.308603 15 H 0.251333 16 H 0.269637 17 H 0.328092 18 H 0.307184 19 H 0.390577 20 H 0.362061 21 Br -0.578581 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135063 2 O -0.721031 3 C 0.425370 4 C 0.082929 8 O -0.569731 9 C 0.173285 10 C 0.178498 11 C -0.125803 21 Br -0.578581 Electronic spatial extent (au): = 3006.5186 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2256 Y= 4.4440 Z= -1.0806 Tot= 4.5790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.6939 YY= -83.7618 ZZ= -79.3305 XY= -1.4975 XZ= -4.1719 YZ= 3.8654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7652 YY= 7.1670 ZZ= 11.5982 XY= -1.4975 XZ= -4.1719 YZ= 3.8654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.8186 YYY= -38.2933 ZZZ= -5.0632 XYY= -14.1482 XXY= 24.6250 XXZ= -8.6731 XZZ= -30.7364 YZZ= -5.8943 YYZ= -7.5025 XYZ= 12.4690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2762.8825 YYYY= -1287.6888 ZZZZ= -242.7959 XXXY= 67.3479 XXXZ= -16.4854 YYYX= 73.5721 YYYZ= -7.2090 ZZZX= -3.9946 ZZZY= 5.3592 XXYY= -655.5904 XXZZ= -492.3711 YYZZ= -246.2900 XXYZ= 29.3938 YYXZ= -11.8320 ZZXY= 29.1788 N-N= 6.536430240094D+02 E-N=-8.380213098194D+03 KE= 2.956238147209D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 256.044 21.169 159.192 -6.860 -9.964 162.699 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387499 0.000267561 0.000517024 2 8 0.000139871 0.000366348 -0.000258672 3 6 -0.001033719 -0.000519572 -0.000214100 4 6 -0.001721778 -0.000176602 0.000029718 5 1 0.001190767 -0.000078092 -0.000885404 6 1 0.000746497 -0.000479550 0.000490793 7 1 0.000587869 0.000282995 0.000613479 8 8 0.000225830 0.000488914 0.000700287 9 6 0.000112856 0.000170925 -0.000135074 10 6 0.000060785 -0.000043441 0.000038328 11 6 0.000000552 -0.000022268 0.000017134 12 1 -0.000000569 0.000004649 0.000023613 13 1 -0.000024993 0.000012418 -0.000020513 14 1 0.000029214 0.000010233 -0.000021640 15 1 -0.000054699 0.000008159 -0.000027406 16 1 0.000042241 0.000029898 -0.000005486 17 1 0.000021889 -0.000001015 0.000002069 18 1 -0.000055221 -0.000083655 0.000019459 19 1 0.000080547 -0.000160648 -0.000360303 20 1 0.000057658 -0.000070615 -0.000456228 21 35 -0.000018097 -0.000006643 -0.000067076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721778 RMS 0.000405935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001524915 RMS 0.000333065 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01365 0.00008 0.00058 0.00117 0.00215 Eigenvalues --- 0.00282 0.00379 0.00901 0.01689 0.02851 Eigenvalues --- 0.03217 0.03539 0.03663 0.03916 0.04146 Eigenvalues --- 0.04444 0.04559 0.04569 0.05501 0.05689 Eigenvalues --- 0.05728 0.05990 0.06612 0.07000 0.07995 Eigenvalues --- 0.09113 0.09778 0.11500 0.11910 0.12098 Eigenvalues --- 0.12525 0.13143 0.13195 0.13738 0.15707 Eigenvalues --- 0.17508 0.20846 0.21725 0.22479 0.27716 Eigenvalues --- 0.28856 0.31394 0.32319 0.32585 0.32668 Eigenvalues --- 0.32820 0.32886 0.33362 0.33406 0.33713 Eigenvalues --- 0.33759 0.33986 0.34498 0.35805 0.37978 Eigenvalues --- 0.50757 0.74254 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56290 -0.53868 0.26169 0.26064 0.24704 D7 D9 D8 A9 R7 1 -0.18917 -0.17557 -0.17452 0.16716 0.13105 RFO step: Lambda0=2.311022461D-09 Lambda=-1.14578050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01940551 RMS(Int)= 0.00014832 Iteration 2 RMS(Cart)= 0.00022026 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09142 0.00025 0.00000 0.00658 0.00657 4.09798 R2 2.83429 -0.00010 0.00000 -0.00059 -0.00059 2.83371 R3 2.03089 0.00000 0.00000 0.00024 0.00024 2.03113 R4 2.02583 -0.00028 0.00000 -0.00036 -0.00031 2.02552 R5 4.70717 0.00006 0.00000 0.00424 0.00424 4.71140 R6 2.41608 0.00030 0.00000 -0.00063 -0.00063 2.41545 R7 4.20719 0.00027 0.00000 0.01675 0.01674 4.22393 R8 2.90901 0.00021 0.00000 0.00108 0.00108 2.91009 R9 2.34231 -0.00017 0.00000 0.00032 0.00032 2.34263 R10 2.06856 -0.00073 0.00000 -0.00191 -0.00191 2.06665 R11 2.06521 0.00004 0.00000 -0.00054 -0.00054 2.06467 R12 2.05801 0.00073 0.00000 0.00246 0.00246 2.06047 R13 2.88710 -0.00005 0.00000 -0.00005 -0.00005 2.88705 R14 2.06475 0.00001 0.00000 0.00004 0.00004 2.06479 R15 2.06600 0.00003 0.00000 0.00019 0.00019 2.06619 R16 2.89051 -0.00000 0.00000 -0.00005 -0.00005 2.89045 R17 2.06818 0.00000 0.00000 0.00010 0.00010 2.06828 R18 2.06768 -0.00000 0.00000 -0.00011 -0.00011 2.06757 R19 2.06777 -0.00000 0.00000 -0.00003 -0.00003 2.06774 R20 2.06828 0.00000 0.00000 -0.00002 -0.00002 2.06826 R21 2.06866 -0.00001 0.00000 0.00001 0.00001 2.06867 A1 1.65961 0.00001 0.00000 -0.00058 -0.00059 1.65902 A2 1.51913 0.00013 0.00000 0.00277 0.00277 1.52191 A3 2.83741 0.00006 0.00000 0.00342 0.00343 2.84084 A4 2.08759 -0.00017 0.00000 -0.00109 -0.00110 2.08649 A5 2.11634 0.00011 0.00000 0.00079 0.00081 2.11715 A6 1.75973 -0.00007 0.00000 -0.00257 -0.00258 1.75715 A7 2.06579 0.00010 0.00000 0.00165 0.00161 2.06740 A8 1.59177 -0.00006 0.00000 -0.00193 -0.00193 1.58985 A9 1.51095 -0.00004 0.00000 -0.00300 -0.00300 1.50795 A10 1.99598 0.00027 0.00000 0.00160 0.00169 1.99767 A11 2.33443 0.00015 0.00000 -0.00938 -0.00939 2.32505 A12 1.98476 0.00131 0.00000 0.00585 0.00583 1.99058 A13 2.21631 0.00022 0.00000 0.00117 0.00114 2.21745 A14 2.08209 -0.00152 0.00000 -0.00694 -0.00696 2.07513 A15 1.91763 -0.00122 0.00000 -0.01129 -0.01134 1.90629 A16 1.90955 0.00102 0.00000 0.01409 0.01409 1.92363 A17 1.93309 0.00032 0.00000 -0.00198 -0.00203 1.93106 A18 1.86067 0.00082 0.00000 0.01230 0.01232 1.87299 A19 1.91668 -0.00033 0.00000 -0.00929 -0.00938 1.90730 A20 1.92487 -0.00060 0.00000 -0.00333 -0.00335 1.92152 A21 1.98705 -0.00001 0.00000 0.00086 0.00086 1.98791 A22 1.89901 -0.00002 0.00000 -0.00037 -0.00037 1.89864 A23 1.86371 0.00008 0.00000 0.00058 0.00058 1.86429 A24 1.92334 0.00002 0.00000 0.00026 0.00026 1.92360 A25 1.92224 -0.00006 0.00000 -0.00167 -0.00167 1.92058 A26 1.86360 -0.00001 0.00000 0.00033 0.00033 1.86393 A27 1.96843 -0.00001 0.00000 -0.00010 -0.00010 1.96834 A28 1.89480 0.00003 0.00000 0.00048 0.00048 1.89528 A29 1.89735 -0.00003 0.00000 -0.00044 -0.00044 1.89691 A30 1.91501 -0.00000 0.00000 0.00001 0.00001 1.91502 A31 1.91512 0.00003 0.00000 0.00024 0.00024 1.91535 A32 1.87042 -0.00001 0.00000 -0.00020 -0.00020 1.87022 A33 1.94684 -0.00000 0.00000 -0.00005 -0.00005 1.94679 A34 1.93894 -0.00001 0.00000 -0.00018 -0.00018 1.93876 A35 1.94118 -0.00001 0.00000 0.00001 0.00001 1.94118 A36 1.87827 0.00001 0.00000 0.00003 0.00003 1.87830 A37 1.87891 0.00001 0.00000 0.00009 0.00009 1.87900 A38 1.87653 0.00001 0.00000 0.00012 0.00012 1.87665 D1 1.73648 -0.00001 0.00000 0.02475 0.02478 1.76126 D2 -0.34882 0.00015 0.00000 0.02564 0.02567 -0.32315 D3 -1.82489 -0.00005 0.00000 0.02445 0.02445 -1.80044 D4 1.51848 -0.00001 0.00000 0.01214 0.01214 1.53061 D5 -2.61231 -0.00001 0.00000 0.01280 0.01279 -2.59952 D6 -0.60677 0.00001 0.00000 0.01330 0.01329 -0.59347 D7 3.08025 0.00014 0.00000 0.01491 0.01491 3.09516 D8 -1.05054 0.00014 0.00000 0.01556 0.01557 -1.03498 D9 0.95500 0.00016 0.00000 0.01606 0.01606 0.97107 D10 0.11713 -0.00009 0.00000 0.00581 0.00581 0.12294 D11 2.26952 -0.00010 0.00000 0.00647 0.00647 2.27599 D12 -2.00812 -0.00007 0.00000 0.00697 0.00697 -2.00115 D13 -1.49851 -0.00002 0.00000 0.01080 0.01080 -1.48771 D14 0.65388 -0.00002 0.00000 0.01145 0.01146 0.66534 D15 2.65943 -0.00000 0.00000 0.01195 0.01196 2.67138 D16 3.06402 -0.00020 0.00000 -0.00809 -0.00821 3.05582 D17 -0.08498 0.00023 0.00000 0.00559 0.00551 -0.07947 D18 2.62611 -0.00023 0.00000 -0.01654 -0.01646 2.60965 D19 -0.52289 0.00020 0.00000 -0.00286 -0.00275 -0.52563 D20 -1.15690 -0.00039 0.00000 -0.01830 -0.01827 -1.17517 D21 0.88021 0.00050 0.00000 -0.00173 -0.00176 0.87845 D22 3.00569 0.00063 0.00000 0.00217 0.00212 3.00781 D23 1.99148 -0.00079 0.00000 -0.03087 -0.03081 1.96067 D24 -2.25460 0.00010 0.00000 -0.01430 -0.01430 -2.26890 D25 -0.12912 0.00023 0.00000 -0.01039 -0.01041 -0.13954 D26 -3.13575 -0.00003 0.00000 -0.00351 -0.00351 -3.13926 D27 -1.00969 -0.00002 0.00000 -0.00322 -0.00322 -1.01292 D28 1.01946 -0.00004 0.00000 -0.00344 -0.00343 1.01602 D29 1.00834 -0.00001 0.00000 -0.00384 -0.00384 1.00450 D30 3.13440 -0.00000 0.00000 -0.00355 -0.00355 3.13085 D31 -1.11964 -0.00001 0.00000 -0.00376 -0.00376 -1.12340 D32 -1.04325 0.00003 0.00000 -0.00339 -0.00339 -1.04664 D33 1.08281 0.00003 0.00000 -0.00310 -0.00310 1.07971 D34 3.11196 0.00002 0.00000 -0.00331 -0.00332 3.10864 D35 -3.13771 -0.00000 0.00000 -0.00838 -0.00838 3.13709 D36 -1.04209 -0.00001 0.00000 -0.00850 -0.00850 -1.05059 D37 1.04752 -0.00001 0.00000 -0.00846 -0.00846 1.03906 D38 1.03088 -0.00003 0.00000 -0.00894 -0.00894 1.02193 D39 3.12650 -0.00003 0.00000 -0.00906 -0.00906 3.11744 D40 -1.06708 -0.00003 0.00000 -0.00902 -0.00902 -1.07610 D41 -1.01979 -0.00002 0.00000 -0.00884 -0.00884 -1.02863 D42 1.07584 -0.00003 0.00000 -0.00896 -0.00896 1.06687 D43 -3.11774 -0.00003 0.00000 -0.00892 -0.00892 -3.12666 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.070306 0.001800 NO RMS Displacement 0.019309 0.001200 NO Predicted change in Energy=-5.772412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001135 -0.009742 0.008235 2 8 0 0.003526 -0.018298 2.176772 3 6 0 1.167879 0.005322 2.703574 4 6 0 1.159751 0.119514 4.239268 5 1 0 0.772583 1.101512 4.525262 6 1 0 0.492862 -0.631034 4.670147 7 1 0 2.167050 -0.000703 4.638978 8 8 0 2.256315 -0.046832 2.112511 9 6 0 -0.251738 -1.481789 -0.129156 10 6 0 -1.731790 -1.860593 -0.126109 11 6 0 -1.957774 -3.367049 -0.264228 12 1 0 -3.023240 -3.616005 -0.255158 13 1 0 -1.537498 -3.743862 -1.201914 14 1 0 -1.481539 -3.915885 0.554511 15 1 0 -2.181447 -1.503551 0.805680 16 1 0 -2.229702 -1.335430 -0.946697 17 1 0 0.226783 -1.836149 -1.045291 18 1 0 0.261486 -1.969167 0.704240 19 1 0 1.009175 0.353367 0.060023 20 1 0 -0.800825 0.674891 0.209879 21 35 0 -0.190220 0.714945 -2.369781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168558 0.000000 3 C 2.937971 1.278200 0.000000 4 C 4.389305 2.368489 1.539955 0.000000 5 H 4.715618 2.713084 2.162507 1.093624 0.000000 6 H 4.729001 2.613774 2.174397 1.092574 1.760951 7 H 5.113207 3.277744 2.178111 1.090354 1.781109 8 O 3.086330 2.253886 1.239665 2.398587 3.056390 9 C 1.499533 2.743040 3.500168 4.862057 5.420912 10 C 2.537491 3.421788 4.460586 5.598066 6.056500 11 C 3.895405 4.584683 5.472700 6.492809 7.096626 12 H 4.712496 5.293306 6.279616 7.186889 7.714639 13 H 4.215272 5.260238 6.052130 7.197728 7.849501 14 H 4.212833 4.475303 5.197476 6.069456 6.783967 15 H 2.760642 2.976572 4.134814 5.058406 5.417374 16 H 2.763304 4.059335 5.163879 6.363920 6.700353 17 H 2.120761 3.706227 4.281433 5.711533 6.321298 18 H 2.095886 2.457801 2.952540 4.203081 4.928539 19 H 1.074829 2.372781 2.671083 4.188490 4.533658 20 H 1.071861 2.235209 3.246942 4.515338 4.613041 21 Br 2.493168 4.609374 5.299710 6.771742 6.972663 6 7 8 9 10 6 H 0.000000 7 H 1.789188 0.000000 8 O 3.161101 2.528464 0.000000 9 C 4.930671 5.547906 3.657117 0.000000 10 C 5.428164 6.431656 4.919973 1.527761 0.000000 11 C 6.151378 7.237948 5.867818 2.546175 1.529561 12 H 6.747715 7.997630 6.798423 3.500282 2.183110 13 H 6.949328 7.864537 6.248717 2.814420 2.177570 14 H 5.623786 6.732290 5.600759 2.811518 2.179471 15 H 4.779887 5.988502 4.850111 2.144334 1.094486 16 H 6.281518 7.232751 5.580644 2.145258 1.094110 17 H 5.847164 6.280479 4.158410 1.092638 2.163678 18 H 4.191963 4.794600 3.107723 1.093383 2.162040 19 H 4.742242 4.736335 2.434795 2.234612 3.528336 20 H 4.824215 5.374163 3.672465 2.251157 2.721812 21 Br 7.199919 7.429103 5.163020 3.138443 3.747519 11 12 13 14 15 11 C 0.000000 12 H 1.094203 0.000000 13 H 1.094474 1.766387 0.000000 14 H 1.094694 1.767013 1.765715 0.000000 15 H 2.160407 2.509273 3.076377 2.524344 0.000000 16 H 2.160367 2.511763 2.518894 3.077682 1.761084 17 H 2.779569 3.788779 2.603188 3.130980 3.055534 18 H 2.795911 3.797624 3.165329 2.617302 2.488978 19 H 4.769636 5.667065 4.986514 4.967363 3.766195 20 H 4.230908 4.854603 4.696937 4.653747 2.647018 21 Br 4.921410 5.590596 4.802086 5.627040 4.355486 16 17 18 19 20 16 H 0.000000 17 H 2.508936 0.000000 18 H 3.055034 1.754923 0.000000 19 H 3.788911 2.574459 2.523534 0.000000 20 H 2.724104 2.989440 2.892048 1.844433 0.000000 21 Br 3.223149 2.904522 4.105862 2.733722 2.651242 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019017 -0.282305 -0.131881 2 8 0 2.056521 -0.005299 -0.695842 3 6 0 2.895453 -0.595391 0.066904 4 6 0 4.356503 -0.492511 -0.408708 5 1 0 4.473418 -1.057695 -1.337639 6 1 0 4.610218 0.547582 -0.626778 7 1 0 5.035103 -0.893627 0.344604 8 8 0 2.646887 -1.221706 1.107440 9 6 0 -0.155635 1.055955 0.530688 10 6 0 -0.562826 2.179265 -0.421375 11 6 0 -0.691461 3.532452 0.279977 12 1 0 -0.979099 4.322320 -0.420490 13 1 0 -1.449639 3.496708 1.068497 14 1 0 0.254059 3.829190 0.745048 15 1 0 0.182129 2.246701 -1.220371 16 1 0 -1.515295 1.913744 -0.889754 17 1 0 -0.877408 0.972480 1.346735 18 1 0 0.811781 1.283434 0.986589 19 1 0 0.305686 -1.128855 0.445337 20 1 0 -0.088327 -0.386355 -1.196426 21 35 0 -2.380800 -1.077554 -0.058050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1311909 0.4664233 0.3519634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.2138751123 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199046/Gau-1582866.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.001228 0.000110 -0.005042 Ang= -0.59 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2960.66612827 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017976 0.000007035 0.000005527 2 8 0.000002275 -0.000007761 -0.000006218 3 6 -0.000002876 -0.000008261 -0.000004906 4 6 0.000003495 0.000009890 0.000001805 5 1 0.000000118 0.000003395 0.000001580 6 1 0.000001110 -0.000001486 0.000007992 7 1 0.000002663 -0.000008765 0.000008778 8 8 -0.000001499 0.000007532 0.000002263 9 6 -0.000001223 0.000001049 0.000000868 10 6 -0.000004191 0.000001337 -0.000002794 11 6 0.000000216 -0.000000425 -0.000000281 12 1 -0.000000280 0.000000287 0.000000939 13 1 -0.000001685 0.000000373 -0.000000537 14 1 0.000000311 -0.000000090 -0.000001359 15 1 -0.000000797 0.000000538 -0.000002089 16 1 0.000000648 0.000001029 -0.000000721 17 1 0.000001580 -0.000001277 0.000000860 18 1 0.000000417 0.000003160 0.000003792 19 1 -0.000001849 0.000002798 -0.000005164 20 1 0.000015251 -0.000012495 -0.000008468 21 35 0.000004292 0.000002138 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017976 RMS 0.000005080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021351 RMS 0.000004516 Search for a saddle point. Step number 2 out of a maximum of 112 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 --- -0.01365 0.00006 0.00060 0.00118 0.00216 Eigenvalues --- 0.00282 0.00379 0.00901 0.01688 0.02851 Eigenvalues --- 0.03217 0.03539 0.03663 0.03916 0.04145 Eigenvalues --- 0.04444 0.04559 0.04569 0.05503 0.05688 Eigenvalues --- 0.05728 0.05989 0.06612 0.07000 0.07995 Eigenvalues --- 0.09112 0.09778 0.11499 0.11910 0.12098 Eigenvalues --- 0.12524 0.13140 0.13195 0.13738 0.15707 Eigenvalues --- 0.17508 0.20845 0.21722 0.22479 0.27716 Eigenvalues --- 0.28856 0.31394 0.32319 0.32585 0.32668 Eigenvalues --- 0.32820 0.32886 0.33362 0.33405 0.33713 Eigenvalues --- 0.33759 0.33986 0.34497 0.35802 0.37978 Eigenvalues --- 0.50756 0.74254 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56271 -0.53863 0.26207 0.26102 0.24740 D7 D9 D8 A9 R7 1 -0.18895 -0.17533 -0.17428 0.16714 0.13156 RFO step: Lambda0=2.883581689D-10 Lambda=-6.91491912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169407 RMS(Int)= 0.00016761 Iteration 2 RMS(Cart)= 0.00017229 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09798 0.00001 0.00000 -0.00024 -0.00024 4.09774 R2 2.83371 -0.00000 0.00000 -0.00002 -0.00002 2.83369 R3 2.03113 -0.00000 0.00000 0.00003 0.00003 2.03116 R4 2.02552 -0.00002 0.00000 -0.00003 -0.00002 2.02550 R5 4.71140 0.00000 0.00000 0.00053 0.00053 4.71194 R6 2.41545 0.00001 0.00000 0.00003 0.00003 2.41547 R7 4.22393 0.00000 0.00000 0.00090 0.00090 4.22483 R8 2.91009 0.00002 0.00000 0.00012 0.00012 2.91021 R9 2.34263 -0.00000 0.00000 -0.00000 -0.00000 2.34262 R10 2.06665 0.00000 0.00000 0.00030 0.00030 2.06695 R11 2.06467 0.00000 0.00000 -0.00032 -0.00032 2.06434 R12 2.06047 0.00001 0.00000 0.00008 0.00008 2.06055 R13 2.88705 0.00000 0.00000 0.00004 0.00004 2.88709 R14 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R15 2.06619 0.00000 0.00000 0.00002 0.00002 2.06621 R16 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R17 2.06828 -0.00000 0.00000 0.00001 0.00001 2.06829 R18 2.06757 0.00000 0.00000 -0.00002 -0.00002 2.06755 R19 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 R20 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06825 R21 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A1 1.65902 -0.00000 0.00000 -0.00015 -0.00015 1.65887 A2 1.52191 0.00000 0.00000 -0.00005 -0.00005 1.52186 A3 2.84084 0.00000 0.00000 0.00048 0.00048 2.84132 A4 2.08649 0.00000 0.00000 0.00024 0.00024 2.08673 A5 2.11715 -0.00000 0.00000 -0.00010 -0.00010 2.11705 A6 1.75715 0.00000 0.00000 -0.00019 -0.00019 1.75696 A7 2.06740 -0.00000 0.00000 -0.00007 -0.00007 2.06733 A8 1.58985 -0.00000 0.00000 -0.00020 -0.00020 1.58965 A9 1.50795 -0.00000 0.00000 -0.00003 -0.00003 1.50791 A10 1.99767 0.00001 0.00000 -0.00004 -0.00004 1.99763 A11 2.32505 0.00000 0.00000 -0.00279 -0.00279 2.32226 A12 1.99058 0.00002 0.00000 0.00044 0.00044 1.99103 A13 2.21745 -0.00001 0.00000 -0.00001 -0.00001 2.21744 A14 2.07513 -0.00001 0.00000 -0.00044 -0.00044 2.07469 A15 1.90629 -0.00000 0.00000 -0.00187 -0.00188 1.90442 A16 1.92363 0.00001 0.00000 0.00232 0.00231 1.92595 A17 1.93106 0.00001 0.00000 -0.00034 -0.00034 1.93072 A18 1.87299 -0.00000 0.00000 0.00052 0.00052 1.87351 A19 1.90730 -0.00000 0.00000 -0.00215 -0.00216 1.90515 A20 1.92152 -0.00001 0.00000 0.00148 0.00148 1.92300 A21 1.98791 0.00000 0.00000 0.00006 0.00006 1.98797 A22 1.89864 0.00000 0.00000 0.00002 0.00002 1.89866 A23 1.86429 -0.00000 0.00000 -0.00006 -0.00006 1.86423 A24 1.92360 -0.00000 0.00000 0.00001 0.00001 1.92361 A25 1.92058 0.00000 0.00000 -0.00015 -0.00015 1.92042 A26 1.86393 0.00000 0.00000 0.00014 0.00014 1.86407 A27 1.96834 -0.00000 0.00000 -0.00001 -0.00001 1.96833 A28 1.89528 -0.00000 0.00000 0.00003 0.00003 1.89531 A29 1.89691 0.00000 0.00000 -0.00003 -0.00003 1.89688 A30 1.91502 0.00000 0.00000 -0.00002 -0.00002 1.91500 A31 1.91535 0.00000 0.00000 0.00003 0.00003 1.91539 A32 1.87022 -0.00000 0.00000 -0.00001 -0.00001 1.87021 A33 1.94679 0.00000 0.00000 -0.00000 -0.00000 1.94679 A34 1.93876 0.00000 0.00000 -0.00001 -0.00001 1.93875 A35 1.94118 0.00000 0.00000 0.00002 0.00002 1.94120 A36 1.87830 -0.00000 0.00000 -0.00001 -0.00001 1.87830 A37 1.87900 -0.00000 0.00000 -0.00001 -0.00001 1.87899 A38 1.87665 -0.00000 0.00000 0.00001 0.00001 1.87666 D1 1.76126 0.00000 0.00000 0.00699 0.00699 1.76825 D2 -0.32315 0.00000 0.00000 0.00675 0.00675 -0.31640 D3 -1.80044 0.00000 0.00000 0.00775 0.00776 -1.79268 D4 1.53061 0.00000 0.00000 0.00173 0.00173 1.53235 D5 -2.59952 0.00000 0.00000 0.00180 0.00180 -2.59772 D6 -0.59347 0.00000 0.00000 0.00194 0.00194 -0.59154 D7 3.09516 0.00000 0.00000 0.00161 0.00161 3.09677 D8 -1.03498 0.00000 0.00000 0.00167 0.00167 -1.03330 D9 0.97107 0.00000 0.00000 0.00181 0.00181 0.97288 D10 0.12294 0.00000 0.00000 0.00115 0.00115 0.12409 D11 2.27599 0.00000 0.00000 0.00121 0.00121 2.27720 D12 -2.00115 -0.00000 0.00000 0.00135 0.00135 -1.99980 D13 -1.48771 0.00000 0.00000 0.00132 0.00133 -1.48639 D14 0.66534 0.00000 0.00000 0.00139 0.00139 0.66673 D15 2.67138 0.00000 0.00000 0.00153 0.00153 2.67291 D16 3.05582 -0.00000 0.00000 -0.00455 -0.00455 3.05127 D17 -0.07947 0.00000 0.00000 -0.00191 -0.00192 -0.08138 D18 2.60965 -0.00000 0.00000 -0.00692 -0.00692 2.60273 D19 -0.52563 0.00000 0.00000 -0.00429 -0.00428 -0.52992 D20 -1.17517 -0.00000 0.00000 -0.03958 -0.03958 -1.21475 D21 0.87845 0.00000 0.00000 -0.03871 -0.03871 0.83973 D22 3.00781 -0.00000 0.00000 -0.03551 -0.03551 2.97230 D23 1.96067 -0.00000 0.00000 -0.04199 -0.04198 1.91869 D24 -2.26890 -0.00000 0.00000 -0.04111 -0.04111 -2.31001 D25 -0.13954 -0.00001 0.00000 -0.03791 -0.03791 -0.17745 D26 -3.13926 0.00000 0.00000 -0.00022 -0.00022 -3.13947 D27 -1.01292 0.00000 0.00000 -0.00023 -0.00023 -1.01314 D28 1.01602 0.00000 0.00000 -0.00024 -0.00024 1.01578 D29 1.00450 0.00000 0.00000 -0.00029 -0.00029 1.00422 D30 3.13085 0.00000 0.00000 -0.00030 -0.00030 3.13055 D31 -1.12340 -0.00000 0.00000 -0.00031 -0.00031 -1.12371 D32 -1.04664 -0.00000 0.00000 -0.00037 -0.00037 -1.04701 D33 1.07971 -0.00000 0.00000 -0.00038 -0.00038 1.07932 D34 3.10864 -0.00000 0.00000 -0.00039 -0.00039 3.10825 D35 3.13709 -0.00000 0.00000 -0.00044 -0.00044 3.13665 D36 -1.05059 -0.00000 0.00000 -0.00045 -0.00045 -1.05105 D37 1.03906 -0.00000 0.00000 -0.00044 -0.00044 1.03862 D38 1.02193 -0.00000 0.00000 -0.00045 -0.00045 1.02148 D39 3.11744 -0.00000 0.00000 -0.00047 -0.00047 3.11697 D40 -1.07610 -0.00000 0.00000 -0.00046 -0.00046 -1.07655 D41 -1.02863 -0.00000 0.00000 -0.00045 -0.00045 -1.02908 D42 1.06687 -0.00000 0.00000 -0.00047 -0.00047 1.06641 D43 -3.12666 -0.00000 0.00000 -0.00045 -0.00045 -3.12712 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.065027 0.001800 NO RMS Displacement 0.011692 0.001200 NO Predicted change in Energy=-3.455684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003314 -0.011377 0.011376 2 8 0 0.003715 -0.025237 2.179752 3 6 0 1.168434 0.006319 2.705360 4 6 0 1.161808 0.123045 4.240934 5 1 0 0.806994 1.118500 4.522948 6 1 0 0.470887 -0.603787 4.674167 7 1 0 2.164823 -0.026162 4.641758 8 8 0 2.256584 -0.037638 2.113107 9 6 0 -0.252688 -1.483330 -0.129120 10 6 0 -1.732442 -1.863381 -0.127717 11 6 0 -1.957081 -3.369718 -0.269305 12 1 0 -3.022328 -3.619631 -0.260926 13 1 0 -1.536381 -3.743996 -1.207813 14 1 0 -1.480455 -3.920023 0.548220 15 1 0 -2.182925 -1.508804 0.804620 16 1 0 -2.230325 -1.336789 -0.947393 17 1 0 0.226699 -1.835505 -1.045647 18 1 0 0.260279 -1.971906 0.703748 19 1 0 1.006635 0.352800 0.063012 20 1 0 -0.803560 0.672014 0.214951 21 35 0 -0.194856 0.718068 -2.365284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168431 0.000000 3 C 2.937832 1.278214 0.000000 4 C 4.389162 2.368890 1.540019 0.000000 5 H 4.720965 2.728363 2.161299 1.093781 0.000000 6 H 4.724133 2.602898 2.176006 1.092404 1.761280 7 H 5.112874 3.275953 2.177954 1.090395 1.779907 8 O 3.086277 2.253889 1.239664 2.398333 3.040609 9 C 1.499524 2.742748 3.503272 4.866068 5.434537 10 C 2.537548 3.423072 4.465107 5.604256 6.080217 11 C 3.895438 4.585646 5.478604 6.501471 7.123897 12 H 4.712546 5.294668 6.285606 7.195927 7.745905 13 H 4.215349 5.260861 6.057542 7.205767 7.872541 14 H 4.212797 4.475938 5.204424 6.079811 6.813047 15 H 2.760838 2.978817 4.140050 5.065415 5.446863 16 H 2.763247 4.060805 5.167021 6.368393 6.721487 17 H 2.120766 3.705400 4.283601 5.714744 6.330256 18 H 2.095838 2.456407 2.957122 4.208713 4.943259 19 H 1.074844 2.372625 2.669875 4.187112 4.529591 20 H 1.071848 2.235686 3.245620 4.513600 4.620831 21 Br 2.493449 4.609694 5.298733 6.770281 6.972216 6 7 8 9 10 6 H 0.000000 7 H 1.790006 0.000000 8 O 3.173053 2.530342 0.000000 9 C 4.936468 5.543373 3.662520 0.000000 10 C 5.431327 6.427437 4.926150 1.527780 0.000000 11 C 6.163061 7.231045 5.876531 2.546187 1.529562 12 H 6.756700 7.990987 6.806880 3.500295 2.183109 13 H 6.963313 7.857397 6.257171 2.814615 2.177559 14 H 5.641684 6.723635 5.611350 2.811348 2.179487 15 H 4.778616 5.985380 4.856512 2.144373 1.094491 16 H 6.279791 7.230055 5.584515 2.145250 1.094101 17 H 5.856025 6.275080 4.162990 1.092639 2.163702 18 H 4.204799 4.787603 3.116556 1.093394 2.161954 19 H 4.739708 4.738136 2.432633 2.234766 3.528509 20 H 4.810040 5.375442 3.670297 2.251078 2.721850 21 Br 7.193356 7.431057 5.161069 3.138459 3.746299 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.094472 1.766380 0.000000 14 H 1.094695 1.767010 1.765719 0.000000 15 H 2.160398 2.509098 3.076360 2.524516 0.000000 16 H 2.160385 2.511946 2.518734 3.077704 1.761075 17 H 2.779462 3.788808 2.603284 3.130496 3.055570 18 H 2.795960 3.797512 3.165810 2.617155 2.488752 19 H 4.769820 5.667247 4.986548 4.967702 3.766808 20 H 4.230923 4.854648 4.697066 4.653607 2.646946 21 Br 4.920219 5.589146 4.800984 5.626114 4.354270 16 17 18 19 20 16 H 0.000000 17 H 2.509051 0.000000 18 H 3.054955 1.755026 0.000000 19 H 3.788607 2.574122 2.524252 0.000000 20 H 2.724334 2.989681 2.891538 1.844394 0.000000 21 Br 3.221178 2.905148 4.106344 2.733792 2.651462 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017286 -0.279883 -0.130699 2 8 0 2.058011 0.003584 -0.691846 3 6 0 2.897370 -0.590281 0.067515 4 6 0 4.358056 -0.488100 -0.409573 5 1 0 4.480477 -1.083999 -1.318569 6 1 0 4.603623 0.545868 -0.662463 7 1 0 5.039168 -0.859913 0.356458 8 8 0 2.649323 -1.222029 1.104884 9 6 0 -0.158860 1.058136 0.531293 10 6 0 -0.570568 2.179523 -0.421125 11 6 0 -0.704479 3.532427 0.279789 12 1 0 -0.994863 4.321004 -0.420997 13 1 0 -1.462768 3.494065 1.068076 14 1 0 0.239775 3.832856 0.745066 15 1 0 0.174042 2.249656 -1.220218 16 1 0 -1.522004 1.910057 -0.889329 17 1 0 -0.880069 0.972276 1.347594 18 1 0 0.807883 1.289554 0.986665 19 1 0 0.309342 -1.125406 0.446964 20 1 0 -0.085426 -0.384424 -1.195258 21 35 0 -2.376950 -1.082428 -0.058614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1297725 0.4666337 0.3518665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.1697817838 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199046/Gau-1582866.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000025 0.000048 -0.001066 Ang= 0.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2960.66612889 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000986 0.000000690 0.000003574 2 8 -0.000000643 -0.000005452 -0.000004736 3 6 -0.000027071 0.000018924 -0.000004625 4 6 0.000012914 0.000012380 -0.000014119 5 1 0.000010536 -0.000004143 -0.000009729 6 1 0.000001778 -0.000012180 -0.000004343 7 1 0.000000057 -0.000004888 0.000007597 8 8 -0.000000751 -0.000003661 0.000027212 9 6 -0.000001181 -0.000000938 -0.000000356 10 6 0.000001437 0.000000101 -0.000000682 11 6 -0.000000444 0.000000885 -0.000000381 12 1 -0.000000447 0.000000748 -0.000000487 13 1 -0.000000173 0.000000186 -0.000000298 14 1 -0.000000469 0.000000367 -0.000000028 15 1 -0.000000062 0.000000577 0.000000146 16 1 0.000000347 0.000000343 -0.000000522 17 1 0.000000390 -0.000000492 0.000000412 18 1 -0.000000579 -0.000000983 -0.000000900 19 1 0.000001351 -0.000000750 0.000001185 20 1 0.000001176 -0.000001209 0.000001202 21 35 0.000000851 -0.000000505 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027212 RMS 0.000006841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038140 RMS 0.000006035 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01365 0.00004 0.00061 0.00118 0.00216 Eigenvalues --- 0.00283 0.00379 0.00901 0.01688 0.02851 Eigenvalues --- 0.03217 0.03539 0.03663 0.03916 0.04146 Eigenvalues --- 0.04444 0.04559 0.04569 0.05503 0.05688 Eigenvalues --- 0.05727 0.05990 0.06612 0.07000 0.07995 Eigenvalues --- 0.09111 0.09778 0.11498 0.11910 0.12098 Eigenvalues --- 0.12524 0.13140 0.13195 0.13738 0.15707 Eigenvalues --- 0.17508 0.20845 0.21717 0.22479 0.27716 Eigenvalues --- 0.28856 0.31394 0.32319 0.32585 0.32668 Eigenvalues --- 0.32820 0.32886 0.33362 0.33405 0.33712 Eigenvalues --- 0.33758 0.33986 0.34497 0.35802 0.37978 Eigenvalues --- 0.50755 0.74254 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56270 -0.53864 0.26204 0.26099 0.24737 D7 D9 D8 A9 R7 1 -0.18901 -0.17539 -0.17434 0.16716 0.13155 RFO step: Lambda0=8.224452803D-11 Lambda=-2.39670045D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01021460 RMS(Int)= 0.00014229 Iteration 2 RMS(Cart)= 0.00014611 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09774 -0.00000 0.00000 -0.00002 -0.00002 4.09772 R2 2.83369 0.00000 0.00000 0.00001 0.00001 2.83370 R3 2.03116 0.00000 0.00000 0.00001 0.00001 2.03117 R4 2.02550 0.00000 0.00000 -0.00001 -0.00001 2.02549 R5 4.71194 -0.00000 0.00000 -0.00000 -0.00000 4.71193 R6 2.41547 -0.00000 0.00000 -0.00004 -0.00004 2.41544 R7 4.22483 -0.00000 0.00000 0.00008 0.00008 4.22491 R8 2.91021 -0.00002 0.00000 -0.00009 -0.00009 2.91013 R9 2.34262 -0.00001 0.00000 0.00002 0.00002 2.34264 R10 2.06695 -0.00001 0.00000 0.00018 0.00018 2.06713 R11 2.06434 0.00000 0.00000 -0.00024 -0.00024 2.06410 R12 2.06055 0.00000 0.00000 0.00006 0.00006 2.06061 R13 2.88709 -0.00000 0.00000 -0.00000 -0.00000 2.88709 R14 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R15 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06622 R16 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R17 2.06829 0.00000 0.00000 0.00000 0.00000 2.06829 R18 2.06755 0.00000 0.00000 -0.00000 -0.00000 2.06755 R19 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R20 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R21 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A1 1.65887 0.00000 0.00000 -0.00003 -0.00003 1.65884 A2 1.52186 -0.00000 0.00000 -0.00004 -0.00004 1.52182 A3 2.84132 -0.00000 0.00000 0.00007 0.00007 2.84139 A4 2.08673 -0.00000 0.00000 0.00003 0.00003 2.08676 A5 2.11705 -0.00000 0.00000 -0.00004 -0.00004 2.11702 A6 1.75696 -0.00000 0.00000 -0.00003 -0.00003 1.75693 A7 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 A8 1.58965 0.00000 0.00000 0.00002 0.00002 1.58967 A9 1.50791 0.00000 0.00000 0.00002 0.00002 1.50794 A10 1.99763 -0.00000 0.00000 -0.00014 -0.00014 1.99749 A11 2.32226 -0.00000 0.00000 -0.00065 -0.00065 2.32160 A12 1.99103 0.00002 0.00000 0.00052 0.00052 1.99155 A13 2.21744 0.00002 0.00000 0.00005 0.00005 2.21749 A14 2.07469 -0.00004 0.00000 -0.00059 -0.00059 2.07410 A15 1.90442 -0.00001 0.00000 -0.00153 -0.00154 1.90288 A16 1.92595 -0.00001 0.00000 0.00170 0.00170 1.92765 A17 1.93072 0.00001 0.00000 -0.00025 -0.00025 1.93048 A18 1.87351 0.00001 0.00000 0.00064 0.00065 1.87416 A19 1.90515 -0.00000 0.00000 -0.00178 -0.00178 1.90336 A20 1.92300 -0.00000 0.00000 0.00117 0.00117 1.92417 A21 1.98797 -0.00000 0.00000 0.00001 0.00001 1.98798 A22 1.89866 -0.00000 0.00000 -0.00000 -0.00000 1.89865 A23 1.86423 0.00000 0.00000 0.00000 0.00000 1.86423 A24 1.92361 0.00000 0.00000 0.00000 0.00000 1.92361 A25 1.92042 -0.00000 0.00000 -0.00002 -0.00002 1.92040 A26 1.86407 -0.00000 0.00000 0.00001 0.00001 1.86408 A27 1.96833 -0.00000 0.00000 -0.00000 -0.00000 1.96833 A28 1.89531 -0.00000 0.00000 0.00000 0.00000 1.89531 A29 1.89688 0.00000 0.00000 0.00000 0.00000 1.89689 A30 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91500 A31 1.91539 -0.00000 0.00000 0.00001 0.00001 1.91539 A32 1.87021 0.00000 0.00000 -0.00000 -0.00000 1.87021 A33 1.94679 -0.00000 0.00000 -0.00000 -0.00000 1.94679 A34 1.93875 0.00000 0.00000 -0.00000 -0.00000 1.93874 A35 1.94120 -0.00000 0.00000 0.00000 0.00000 1.94120 A36 1.87830 0.00000 0.00000 -0.00000 -0.00000 1.87829 A37 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A38 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 D1 1.76825 -0.00000 0.00000 0.00137 0.00137 1.76962 D2 -0.31640 0.00000 0.00000 0.00134 0.00134 -0.31506 D3 -1.79268 0.00000 0.00000 0.00143 0.00143 -1.79126 D4 1.53235 0.00000 0.00000 0.00029 0.00029 1.53264 D5 -2.59772 0.00000 0.00000 0.00030 0.00030 -2.59742 D6 -0.59154 0.00000 0.00000 0.00031 0.00031 -0.59123 D7 3.09677 0.00000 0.00000 0.00023 0.00023 3.09700 D8 -1.03330 0.00000 0.00000 0.00024 0.00024 -1.03307 D9 0.97288 0.00000 0.00000 0.00025 0.00025 0.97313 D10 0.12409 -0.00000 0.00000 0.00025 0.00025 0.12434 D11 2.27720 -0.00000 0.00000 0.00026 0.00026 2.27746 D12 -1.99980 -0.00000 0.00000 0.00027 0.00027 -1.99953 D13 -1.48639 0.00000 0.00000 0.00024 0.00024 -1.48614 D14 0.66673 0.00000 0.00000 0.00025 0.00025 0.66698 D15 2.67291 0.00000 0.00000 0.00026 0.00026 2.67318 D16 3.05127 0.00000 0.00000 -0.00258 -0.00258 3.04868 D17 -0.08138 -0.00000 0.00000 -0.00081 -0.00081 -0.08219 D18 2.60273 0.00000 0.00000 -0.00299 -0.00299 2.59974 D19 -0.52992 -0.00000 0.00000 -0.00121 -0.00121 -0.53113 D20 -1.21475 -0.00001 0.00000 -0.03246 -0.03246 -1.24721 D21 0.83973 -0.00000 0.00000 -0.03160 -0.03160 0.80813 D22 2.97230 -0.00001 0.00000 -0.02913 -0.02913 2.94317 D23 1.91869 0.00000 0.00000 -0.03408 -0.03407 1.88461 D24 -2.31001 0.00001 0.00000 -0.03322 -0.03322 -2.34323 D25 -0.17745 -0.00000 0.00000 -0.03075 -0.03075 -0.20819 D26 -3.13947 -0.00000 0.00000 -0.00002 -0.00002 -3.13950 D27 -1.01314 -0.00000 0.00000 -0.00003 -0.00003 -1.01317 D28 1.01578 -0.00000 0.00000 -0.00003 -0.00003 1.01576 D29 1.00422 -0.00000 0.00000 -0.00003 -0.00003 1.00419 D30 3.13055 -0.00000 0.00000 -0.00004 -0.00004 3.13051 D31 -1.12371 -0.00000 0.00000 -0.00003 -0.00003 -1.12374 D32 -1.04701 0.00000 0.00000 -0.00003 -0.00003 -1.04703 D33 1.07932 0.00000 0.00000 -0.00003 -0.00003 1.07929 D34 3.10825 0.00000 0.00000 -0.00003 -0.00003 3.10822 D35 3.13665 -0.00000 0.00000 -0.00003 -0.00003 3.13662 D36 -1.05105 -0.00000 0.00000 -0.00004 -0.00004 -1.05109 D37 1.03862 -0.00000 0.00000 -0.00004 -0.00004 1.03858 D38 1.02148 0.00000 0.00000 -0.00003 -0.00003 1.02145 D39 3.11697 0.00000 0.00000 -0.00004 -0.00004 3.11693 D40 -1.07655 0.00000 0.00000 -0.00004 -0.00004 -1.07659 D41 -1.02908 -0.00000 0.00000 -0.00003 -0.00003 -1.02911 D42 1.06641 -0.00000 0.00000 -0.00003 -0.00003 1.06637 D43 -3.12712 -0.00000 0.00000 -0.00003 -0.00003 -3.12715 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.058161 0.001800 NO RMS Displacement 0.010215 0.001200 NO Predicted change in Energy=-1.197891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005444 -0.011299 0.012841 2 8 0 0.002606 -0.027913 2.181183 3 6 0 1.167530 0.006040 2.706139 4 6 0 1.162325 0.124406 4.241548 5 1 0 0.837771 1.131086 4.520524 6 1 0 0.449870 -0.580289 4.676152 7 1 0 2.160510 -0.051987 4.643473 8 8 0 2.255479 -0.035089 2.113295 9 6 0 -0.253021 -1.483393 -0.129373 10 6 0 -1.732297 -1.865298 -0.128159 11 6 0 -1.955074 -3.371740 -0.271541 12 1 0 -3.020004 -3.623002 -0.263235 13 1 0 -1.534112 -3.744338 -1.210600 14 1 0 -1.477574 -3.922446 0.545205 15 1 0 -2.183054 -1.512428 0.804696 16 1 0 -2.230995 -1.338328 -0.947095 17 1 0 0.226642 -1.833876 -1.046404 18 1 0 0.260685 -1.972331 0.702827 19 1 0 1.004063 0.354115 0.064518 20 1 0 -0.806484 0.670795 0.217601 21 35 0 -0.198922 0.720779 -2.362850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168421 0.000000 3 C 2.937690 1.278194 0.000000 4 C 4.389084 2.369231 1.539973 0.000000 5 H 4.726019 2.741039 2.160199 1.093877 0.000000 6 H 4.719907 2.594231 2.177101 1.092277 1.761673 7 H 5.112314 3.274141 2.177759 1.090427 1.778880 8 O 3.086138 2.253907 1.239673 2.397892 3.027310 9 C 1.499527 2.742706 3.503784 4.867563 5.444893 10 C 2.537561 3.423292 4.465887 5.606433 6.098673 11 C 3.895446 4.585798 5.479656 6.504551 7.144180 12 H 4.712557 5.294905 6.286698 7.199168 7.769693 13 H 4.215355 5.260942 6.058469 7.208597 7.889320 14 H 4.212796 4.476019 5.205691 6.083505 6.833898 15 H 2.760872 2.979197 4.140972 5.067814 5.470002 16 H 2.763252 4.061069 5.167535 6.369947 6.738708 17 H 2.120766 3.705268 4.283939 5.716013 6.336809 18 H 2.095842 2.456197 2.957969 4.210915 4.953689 19 H 1.074849 2.372579 2.669464 4.186333 4.526292 20 H 1.071841 2.235726 3.245220 4.512970 4.629318 21 Br 2.493447 4.609706 5.298367 6.769544 6.973085 6 7 8 9 10 6 H 0.000000 7 H 1.790659 0.000000 8 O 3.182091 2.532016 0.000000 9 C 4.939911 5.536615 3.663293 0.000000 10 C 5.430884 6.419541 4.927082 1.527780 0.000000 11 C 6.168924 7.219151 5.877877 2.546183 1.529561 12 H 6.759857 7.979075 6.808211 3.500291 2.183108 13 H 6.971459 7.845626 6.258419 2.814626 2.177556 14 H 5.652413 6.709091 5.613033 2.811327 2.179486 15 H 4.773818 5.977929 4.857524 2.144378 1.094494 16 H 6.275553 7.224571 5.585058 2.145250 1.094099 17 H 5.862504 6.268147 4.163593 1.092639 2.163702 18 H 4.214366 4.777629 3.117937 1.093394 2.161937 19 H 4.737869 4.740159 2.432079 2.234790 3.528538 20 H 4.798156 5.377156 3.669816 2.251053 2.721846 21 Br 7.187576 7.433212 5.160552 3.138427 3.746048 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.094472 1.766380 0.000000 14 H 1.094695 1.767012 1.765720 0.000000 15 H 2.160394 2.509080 3.076356 2.524524 0.000000 16 H 2.160387 2.511959 2.518723 3.077705 1.761074 17 H 2.779446 3.788804 2.603283 3.130446 3.055575 18 H 2.795948 3.797487 3.165834 2.617123 2.488724 19 H 4.769844 5.667274 4.986539 4.967751 3.766903 20 H 4.230911 4.854644 4.697084 4.653552 2.646902 21 Br 4.919995 5.588857 4.800800 5.625946 4.354004 16 17 18 19 20 16 H 0.000000 17 H 2.509066 0.000000 18 H 3.054942 1.755032 0.000000 19 H 3.788578 2.574069 2.524361 0.000000 20 H 2.724394 2.989721 2.891437 1.844397 0.000000 21 Br 3.220808 2.905236 4.106393 2.733813 2.651483 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016831 -0.279173 -0.130388 2 8 0 2.058327 0.006315 -0.690978 3 6 0 2.897853 -0.587942 0.067860 4 6 0 4.358360 -0.487847 -0.410071 5 1 0 4.485983 -1.111354 -1.299744 6 1 0 4.597205 0.539343 -0.694502 7 1 0 5.041021 -0.832627 0.367187 8 8 0 2.650090 -1.220392 1.104880 9 6 0 -0.159906 1.058804 0.531375 10 6 0 -0.572846 2.179582 -0.421226 11 6 0 -0.708297 3.532438 0.279482 12 1 0 -0.999515 4.320589 -0.421437 13 1 0 -1.466591 3.493350 1.067728 14 1 0 0.235596 3.833980 0.744772 15 1 0 0.171709 2.250439 -1.220309 16 1 0 -1.523961 1.908975 -0.889420 17 1 0 -0.881024 0.972275 1.347684 18 1 0 0.806578 1.291386 0.986705 19 1 0 0.310525 -1.124300 0.447453 20 1 0 -0.084620 -0.383900 -1.194944 21 35 0 -2.375721 -1.084020 -0.058702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1293482 0.4667056 0.3518600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.1660632183 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199046/Gau-1582866.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000220 0.000015 -0.000328 Ang= 0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2960.66612908 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004502 -0.000003453 0.000000676 2 8 -0.000000866 -0.000004372 -0.000008805 3 6 -0.000012871 0.000009744 -0.000002003 4 6 -0.000005316 0.000015002 -0.000002526 5 1 0.000007362 -0.000000724 -0.000000420 6 1 0.000007402 -0.000009737 -0.000000405 7 1 0.000001217 -0.000006450 0.000004240 8 8 0.000000806 -0.000004630 0.000010664 9 6 0.000001050 -0.000000042 -0.000000565 10 6 0.000000511 0.000000222 0.000000291 11 6 -0.000000431 0.000000316 -0.000000253 12 1 -0.000000382 0.000000655 -0.000000520 13 1 -0.000000151 0.000000273 -0.000000169 14 1 -0.000000740 0.000000320 -0.000000093 15 1 -0.000000086 0.000000409 -0.000000276 16 1 0.000000527 0.000000574 -0.000000432 17 1 0.000000072 -0.000000315 0.000000053 18 1 -0.000000626 -0.000000876 -0.000000187 19 1 0.000000832 -0.000001043 0.000000255 20 1 -0.000003480 0.000004285 0.000000978 21 35 0.000000668 -0.000000157 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015002 RMS 0.000004171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020114 RMS 0.000003392 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01365 0.00004 0.00061 0.00118 0.00216 Eigenvalues --- 0.00283 0.00379 0.00901 0.01688 0.02851 Eigenvalues --- 0.03217 0.03539 0.03663 0.03916 0.04147 Eigenvalues --- 0.04444 0.04559 0.04569 0.05503 0.05688 Eigenvalues --- 0.05726 0.05990 0.06612 0.07000 0.07995 Eigenvalues --- 0.09111 0.09778 0.11498 0.11910 0.12098 Eigenvalues --- 0.12524 0.13140 0.13195 0.13738 0.15707 Eigenvalues --- 0.17508 0.20845 0.21716 0.22479 0.27716 Eigenvalues --- 0.28856 0.31394 0.32319 0.32585 0.32668 Eigenvalues --- 0.32820 0.32886 0.33362 0.33405 0.33712 Eigenvalues --- 0.33758 0.33986 0.34497 0.35802 0.37978 Eigenvalues --- 0.50755 0.74254 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56270 -0.53864 0.26204 0.26100 0.24737 D7 D9 D8 A9 R7 1 -0.18901 -0.17538 -0.17434 0.16716 0.13156 RFO step: Lambda0=3.722465045D-12 Lambda=-1.05196536D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034841 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09772 -0.00000 0.00000 0.00002 0.00002 4.09774 R2 2.83370 0.00000 0.00000 0.00000 0.00000 2.83370 R3 2.03117 0.00000 0.00000 0.00000 0.00000 2.03117 R4 2.02549 0.00001 0.00000 0.00001 0.00001 2.02550 R5 4.71193 0.00000 0.00000 -0.00001 -0.00001 4.71192 R6 2.41544 0.00000 0.00000 -0.00001 -0.00001 2.41543 R7 4.22491 -0.00000 0.00000 -0.00001 -0.00001 4.22490 R8 2.91013 -0.00000 0.00000 0.00000 0.00000 2.91013 R9 2.34264 -0.00000 0.00000 0.00000 0.00000 2.34265 R10 2.06713 -0.00000 0.00000 -0.00002 -0.00002 2.06711 R11 2.06410 0.00000 0.00000 0.00001 0.00001 2.06412 R12 2.06061 0.00000 0.00000 0.00001 0.00001 2.06062 R13 2.88709 -0.00000 0.00000 -0.00000 -0.00000 2.88708 R14 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R15 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R16 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R17 2.06829 0.00000 0.00000 -0.00000 -0.00000 2.06829 R18 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R19 2.06774 -0.00000 0.00000 -0.00000 -0.00000 2.06774 R20 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R21 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A1 1.65884 0.00000 0.00000 -0.00002 -0.00002 1.65882 A2 1.52182 0.00000 0.00000 0.00001 0.00001 1.52183 A3 2.84139 -0.00000 0.00000 0.00000 0.00000 2.84139 A4 2.08676 -0.00000 0.00000 -0.00001 -0.00001 2.08675 A5 2.11702 0.00000 0.00000 0.00001 0.00001 2.11703 A6 1.75693 -0.00000 0.00000 0.00000 0.00000 1.75693 A7 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A8 1.58967 0.00000 0.00000 0.00002 0.00002 1.58969 A9 1.50794 0.00000 0.00000 -0.00000 -0.00000 1.50794 A10 1.99749 -0.00000 0.00000 -0.00000 -0.00000 1.99749 A11 2.32160 0.00000 0.00000 0.00007 0.00007 2.32167 A12 1.99155 0.00002 0.00000 0.00008 0.00008 1.99162 A13 2.21749 0.00000 0.00000 0.00000 0.00000 2.21749 A14 2.07410 -0.00002 0.00000 -0.00008 -0.00008 2.07403 A15 1.90288 0.00000 0.00000 0.00013 0.00013 1.90301 A16 1.92765 -0.00000 0.00000 -0.00008 -0.00008 1.92757 A17 1.93048 0.00000 0.00000 -0.00004 -0.00004 1.93043 A18 1.87416 0.00001 0.00000 0.00010 0.00010 1.87425 A19 1.90336 -0.00000 0.00000 0.00004 0.00004 1.90341 A20 1.92417 -0.00001 0.00000 -0.00014 -0.00014 1.92403 A21 1.98798 -0.00000 0.00000 -0.00000 -0.00000 1.98798 A22 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A23 1.86423 0.00000 0.00000 0.00001 0.00001 1.86424 A24 1.92361 0.00000 0.00000 -0.00000 -0.00000 1.92361 A25 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A26 1.86408 -0.00000 0.00000 -0.00001 -0.00001 1.86408 A27 1.96833 0.00000 0.00000 0.00000 0.00000 1.96833 A28 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A29 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A30 1.91500 -0.00000 0.00000 0.00000 0.00000 1.91500 A31 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A32 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A33 1.94679 0.00000 0.00000 0.00000 0.00000 1.94679 A34 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A35 1.94120 -0.00000 0.00000 -0.00000 -0.00000 1.94120 A36 1.87829 0.00000 0.00000 0.00000 0.00000 1.87829 A37 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A38 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 D1 1.76962 -0.00000 0.00000 -0.00020 -0.00020 1.76942 D2 -0.31506 0.00000 0.00000 -0.00018 -0.00018 -0.31524 D3 -1.79126 -0.00000 0.00000 -0.00029 -0.00029 -1.79155 D4 1.53264 -0.00000 0.00000 -0.00008 -0.00008 1.53256 D5 -2.59742 -0.00000 0.00000 -0.00008 -0.00008 -2.59751 D6 -0.59123 -0.00000 0.00000 -0.00008 -0.00008 -0.59131 D7 3.09700 -0.00000 0.00000 -0.00008 -0.00008 3.09692 D8 -1.03307 -0.00000 0.00000 -0.00008 -0.00008 -1.03314 D9 0.97313 0.00000 0.00000 -0.00008 -0.00008 0.97305 D10 0.12434 -0.00000 0.00000 -0.00005 -0.00005 0.12428 D11 2.27746 -0.00000 0.00000 -0.00006 -0.00006 2.27740 D12 -1.99953 0.00000 0.00000 -0.00006 -0.00006 -1.99959 D13 -1.48614 -0.00000 0.00000 -0.00005 -0.00005 -1.48620 D14 0.66698 -0.00000 0.00000 -0.00006 -0.00006 0.66692 D15 2.67318 0.00000 0.00000 -0.00006 -0.00006 2.67312 D16 3.04868 0.00000 0.00000 0.00037 0.00037 3.04905 D17 -0.08219 -0.00000 0.00000 0.00019 0.00019 -0.08200 D18 2.59974 0.00000 0.00000 0.00043 0.00043 2.60017 D19 -0.53113 -0.00000 0.00000 0.00025 0.00025 -0.53088 D20 -1.24721 -0.00001 0.00000 0.00081 0.00081 -1.24640 D21 0.80813 0.00000 0.00000 0.00096 0.00096 0.80909 D22 2.94317 -0.00001 0.00000 0.00070 0.00070 2.94386 D23 1.88461 -0.00000 0.00000 0.00097 0.00097 1.88558 D24 -2.34323 0.00001 0.00000 0.00112 0.00112 -2.34211 D25 -0.20819 -0.00000 0.00000 0.00086 0.00086 -0.20734 D26 -3.13950 -0.00000 0.00000 0.00001 0.00001 -3.13949 D27 -1.01317 -0.00000 0.00000 0.00001 0.00001 -1.01316 D28 1.01576 -0.00000 0.00000 0.00001 0.00001 1.01577 D29 1.00419 -0.00000 0.00000 0.00001 0.00001 1.00420 D30 3.13051 -0.00000 0.00000 0.00001 0.00001 3.13053 D31 -1.12374 -0.00000 0.00000 0.00001 0.00001 -1.12373 D32 -1.04703 0.00000 0.00000 0.00002 0.00002 -1.04702 D33 1.07929 0.00000 0.00000 0.00002 0.00002 1.07931 D34 3.10822 0.00000 0.00000 0.00002 0.00002 3.10824 D35 3.13662 0.00000 0.00000 0.00002 0.00002 3.13664 D36 -1.05109 0.00000 0.00000 0.00002 0.00002 -1.05107 D37 1.03858 0.00000 0.00000 0.00002 0.00002 1.03860 D38 1.02145 0.00000 0.00000 0.00002 0.00002 1.02147 D39 3.11693 0.00000 0.00000 0.00002 0.00002 3.11695 D40 -1.07659 0.00000 0.00000 0.00002 0.00002 -1.07657 D41 -1.02911 -0.00000 0.00000 0.00002 0.00002 -1.02909 D42 1.06637 -0.00000 0.00000 0.00002 0.00002 1.06639 D43 -3.12715 -0.00000 0.00000 0.00002 0.00002 -3.12713 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-5.257963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005383 -0.011212 0.012673 2 8 0 0.002505 -0.027585 2.181026 3 6 0 1.167397 0.006176 2.706059 4 6 0 1.162223 0.124203 4.241496 5 1 0 0.836972 1.130540 4.520852 6 1 0 0.450404 -0.581245 4.675937 7 1 0 2.160567 -0.051666 4.643270 8 8 0 2.255382 -0.035068 2.113286 9 6 0 -0.252980 -1.483321 -0.129372 10 6 0 -1.732261 -1.865203 -0.128104 11 6 0 -1.955062 -3.371660 -0.271301 12 1 0 -3.019996 -3.622903 -0.262980 13 1 0 -1.534091 -3.744384 -1.210306 14 1 0 -1.477585 -3.922270 0.545522 15 1 0 -2.183008 -1.512212 0.804709 16 1 0 -2.230953 -1.338326 -0.947105 17 1 0 0.226670 -1.833913 -1.046368 18 1 0 0.260725 -1.972180 0.702875 19 1 0 1.004132 0.354175 0.064371 20 1 0 -0.806419 0.670934 0.217314 21 35 0 -0.198737 0.720580 -2.363109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168429 0.000000 3 C 2.937693 1.278191 0.000000 4 C 4.389144 2.369287 1.539975 0.000000 5 H 4.726187 2.740871 2.160289 1.093866 0.000000 6 H 4.720033 2.594558 2.177053 1.092283 1.761731 7 H 5.112280 3.274211 2.177733 1.090432 1.778904 8 O 3.086131 2.253908 1.239675 2.397841 3.027690 9 C 1.499528 2.742696 3.503675 4.867383 5.444708 10 C 2.537560 3.423206 4.465709 5.606174 6.098216 11 C 3.895446 4.585718 5.479434 6.504142 7.143528 12 H 4.712556 5.294808 6.286466 7.198754 7.768943 13 H 4.215353 5.260880 6.058271 7.208205 7.888789 14 H 4.212800 4.475948 5.205433 6.082989 6.833104 15 H 2.760865 2.979066 4.140754 5.067537 5.469382 16 H 2.763253 4.060983 5.167405 6.369789 6.738399 17 H 2.120767 3.705285 4.283876 5.715853 6.336749 18 H 2.095850 2.456229 2.957819 4.210625 4.953371 19 H 1.074849 2.372599 2.669508 4.186436 4.526688 20 H 1.071849 2.235721 3.245258 4.513148 4.629515 21 Br 2.493440 4.609708 5.298411 6.769688 6.973498 6 7 8 9 10 6 H 0.000000 7 H 1.790581 0.000000 8 O 3.181734 2.531815 0.000000 9 C 4.939583 5.536512 3.663173 0.000000 10 C 5.430597 6.419427 4.926918 1.527779 0.000000 11 C 6.168293 7.218987 5.877664 2.546183 1.529561 12 H 6.759308 7.978926 6.807996 3.500291 2.183108 13 H 6.970761 7.845446 6.258226 2.814617 2.177557 14 H 5.651540 6.708895 5.612777 2.811337 2.179486 15 H 4.773674 5.977826 4.857328 2.144377 1.094494 16 H 6.275463 7.224489 5.584951 2.145248 1.094100 17 H 5.862081 6.268041 4.163523 1.092639 2.163700 18 H 4.213775 4.777499 3.117743 1.093394 2.161935 19 H 4.737949 4.740081 2.432116 2.234784 3.528532 20 H 4.798632 5.377197 3.669847 2.251066 2.721853 21 Br 7.187788 7.433171 5.160603 3.138423 3.746093 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.094472 1.766380 0.000000 14 H 1.094695 1.767011 1.765721 0.000000 15 H 2.160394 2.509088 3.076357 2.524516 0.000000 16 H 2.160387 2.511953 2.518731 3.077705 1.761075 17 H 2.779451 3.788802 2.603278 3.130469 3.055573 18 H 2.795938 3.797485 3.165806 2.617123 2.488729 19 H 4.769838 5.667267 4.986539 4.967737 3.766877 20 H 4.230920 4.854651 4.697088 4.653569 2.646914 21 Br 4.920036 5.588907 4.800836 5.625979 4.354051 16 17 18 19 20 16 H 0.000000 17 H 2.509058 0.000000 18 H 3.054940 1.755029 0.000000 19 H 3.788591 2.574086 2.524335 0.000000 20 H 2.724388 2.989719 2.891473 1.844404 0.000000 21 Br 3.220879 2.905204 4.106375 2.733826 2.651476 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016908 -0.279277 -0.130444 2 8 0 2.058256 0.005994 -0.691159 3 6 0 2.897768 -0.588191 0.067745 4 6 0 4.358360 -0.487897 -0.409889 5 1 0 4.486166 -1.110636 -1.300061 6 1 0 4.597358 0.539556 -0.693267 7 1 0 5.040832 -0.833325 0.367256 8 8 0 2.649984 -1.220616 1.104777 9 6 0 -0.159770 1.058706 0.531356 10 6 0 -0.572527 2.179575 -0.421215 11 6 0 -0.707751 3.532437 0.279524 12 1 0 -0.998860 4.320649 -0.421371 13 1 0 -1.466033 3.493452 1.067787 14 1 0 0.236200 3.833821 0.744799 15 1 0 0.172037 2.250326 -1.220299 16 1 0 -1.523689 1.909136 -0.889411 17 1 0 -0.880906 0.972271 1.347660 18 1 0 0.806745 1.291127 0.986702 19 1 0 0.310378 -1.124449 0.447369 20 1 0 -0.084758 -0.383980 -1.195006 21 35 0 -2.375898 -1.083802 -0.058673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1294174 0.4666950 0.3518594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.1670230778 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199046/Gau-1582866.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000001 0.000044 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) = -2960.66612908 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000664 -0.000000279 -0.000000033 2 8 0.000000019 0.000000005 -0.000000036 3 6 0.000000247 -0.000000314 0.000000437 4 6 -0.000000784 -0.000000135 0.000000548 5 1 -0.000000119 -0.000000234 0.000000020 6 1 -0.000000600 -0.000000152 0.000000374 7 1 -0.000000431 -0.000000667 0.000000347 8 8 0.000000056 -0.000000589 0.000000101 9 6 0.000000192 -0.000000036 0.000000022 10 6 0.000000042 0.000000311 -0.000000236 11 6 -0.000000334 0.000000372 -0.000000272 12 1 -0.000000400 0.000000675 -0.000000494 13 1 -0.000000233 0.000000272 -0.000000165 14 1 -0.000000658 0.000000306 -0.000000162 15 1 -0.000000074 0.000000491 -0.000000344 16 1 0.000000309 0.000000464 -0.000000397 17 1 0.000000188 -0.000000168 0.000000097 18 1 -0.000000175 -0.000000152 0.000000104 19 1 0.000000539 -0.000000332 0.000000249 20 1 0.000000454 0.000000285 -0.000000124 21 35 0.000001097 -0.000000123 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000088 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01365 0.00006 0.00060 0.00118 0.00216 Eigenvalues --- 0.00282 0.00379 0.00901 0.01688 0.02851 Eigenvalues --- 0.03217 0.03539 0.03663 0.03916 0.04145 Eigenvalues --- 0.04444 0.04559 0.04569 0.05502 0.05688 Eigenvalues --- 0.05728 0.05989 0.06612 0.07000 0.07995 Eigenvalues --- 0.09111 0.09778 0.11498 0.11910 0.12098 Eigenvalues --- 0.12524 0.13140 0.13195 0.13738 0.15707 Eigenvalues --- 0.17508 0.20845 0.21721 0.22479 0.27716 Eigenvalues --- 0.28856 0.31394 0.32319 0.32585 0.32668 Eigenvalues --- 0.32820 0.32886 0.33362 0.33405 0.33713 Eigenvalues --- 0.33758 0.33986 0.34497 0.35802 0.37978 Eigenvalues --- 0.50756 0.74254 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56271 -0.53863 0.26206 0.26102 0.24739 D7 D9 D8 A9 R7 1 -0.18898 -0.17536 -0.17431 0.16716 0.13157 RFO step: Lambda0=9.359700515D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013128 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09774 -0.00000 0.00000 0.00000 0.00000 4.09774 R2 2.83370 -0.00000 0.00000 -0.00000 -0.00000 2.83370 R3 2.03117 -0.00000 0.00000 -0.00000 -0.00000 2.03117 R4 2.02550 0.00000 0.00000 0.00000 0.00000 2.02550 R5 4.71192 0.00000 0.00000 -0.00000 -0.00000 4.71192 R6 2.41543 -0.00000 0.00000 -0.00000 -0.00000 2.41543 R7 4.22490 0.00000 0.00000 -0.00000 -0.00000 4.22490 R8 2.91013 0.00000 0.00000 0.00000 0.00000 2.91013 R9 2.34265 0.00000 0.00000 0.00000 0.00000 2.34265 R10 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R11 2.06412 0.00000 0.00000 -0.00000 -0.00000 2.06411 R12 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R13 2.88708 -0.00000 0.00000 -0.00000 -0.00000 2.88708 R14 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R15 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R16 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R17 2.06829 0.00000 0.00000 -0.00000 -0.00000 2.06829 R18 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R19 2.06774 -0.00000 0.00000 0.00000 0.00000 2.06774 R20 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 R21 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A1 1.65882 -0.00000 0.00000 -0.00000 -0.00000 1.65882 A2 1.52183 0.00000 0.00000 0.00000 0.00000 1.52183 A3 2.84139 0.00000 0.00000 -0.00000 -0.00000 2.84139 A4 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A5 2.11703 0.00000 0.00000 0.00000 0.00000 2.11703 A6 1.75693 -0.00000 0.00000 0.00000 0.00000 1.75693 A7 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A8 1.58969 0.00000 0.00000 0.00000 0.00000 1.58969 A9 1.50794 0.00000 0.00000 -0.00000 -0.00000 1.50794 A10 1.99749 -0.00000 0.00000 -0.00000 -0.00000 1.99749 A11 2.32167 0.00000 0.00000 0.00001 0.00001 2.32169 A12 1.99162 -0.00000 0.00000 0.00001 0.00001 1.99163 A13 2.21749 -0.00000 0.00000 -0.00000 -0.00000 2.21749 A14 2.07403 0.00000 0.00000 -0.00001 -0.00001 2.07402 A15 1.90301 -0.00000 0.00000 -0.00002 -0.00002 1.90300 A16 1.92757 0.00000 0.00000 0.00002 0.00002 1.92759 A17 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93043 A18 1.87425 -0.00000 0.00000 0.00001 0.00001 1.87426 A19 1.90341 0.00000 0.00000 -0.00002 -0.00002 1.90339 A20 1.92403 -0.00000 0.00000 0.00001 0.00001 1.92404 A21 1.98798 -0.00000 0.00000 -0.00000 -0.00000 1.98798 A22 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A23 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A24 1.92361 0.00000 0.00000 -0.00000 -0.00000 1.92361 A25 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A26 1.86408 -0.00000 0.00000 -0.00000 -0.00000 1.86408 A27 1.96833 0.00000 0.00000 0.00000 0.00000 1.96833 A28 1.89531 -0.00000 0.00000 -0.00000 -0.00000 1.89531 A29 1.89689 -0.00000 0.00000 0.00000 0.00000 1.89689 A30 1.91500 -0.00000 0.00000 0.00000 0.00000 1.91500 A31 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A32 1.87021 0.00000 0.00000 -0.00000 -0.00000 1.87021 A33 1.94679 -0.00000 0.00000 -0.00000 -0.00000 1.94679 A34 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A35 1.94120 -0.00000 0.00000 -0.00000 -0.00000 1.94120 A36 1.87829 0.00000 0.00000 0.00000 0.00000 1.87829 A37 1.87899 0.00000 0.00000 0.00000 0.00000 1.87899 A38 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 D1 1.76942 -0.00000 0.00000 -0.00003 -0.00003 1.76939 D2 -0.31524 -0.00000 0.00000 -0.00003 -0.00003 -0.31527 D3 -1.79155 -0.00000 0.00000 -0.00004 -0.00004 -1.79159 D4 1.53256 -0.00000 0.00000 -0.00001 -0.00001 1.53254 D5 -2.59751 -0.00000 0.00000 -0.00001 -0.00001 -2.59752 D6 -0.59131 -0.00000 0.00000 -0.00001 -0.00001 -0.59133 D7 3.09692 -0.00000 0.00000 -0.00001 -0.00001 3.09691 D8 -1.03314 -0.00000 0.00000 -0.00001 -0.00001 -1.03316 D9 0.97305 -0.00000 0.00000 -0.00001 -0.00001 0.97304 D10 0.12428 -0.00000 0.00000 -0.00001 -0.00001 0.12427 D11 2.27740 -0.00000 0.00000 -0.00001 -0.00001 2.27739 D12 -1.99959 0.00000 0.00000 -0.00001 -0.00001 -1.99960 D13 -1.48620 -0.00000 0.00000 -0.00001 -0.00001 -1.48621 D14 0.66692 -0.00000 0.00000 -0.00001 -0.00001 0.66691 D15 2.67312 -0.00000 0.00000 -0.00001 -0.00001 2.67311 D16 3.04905 0.00000 0.00000 -0.00003 -0.00003 3.04902 D17 -0.08200 0.00000 0.00000 -0.00001 -0.00001 -0.08201 D18 2.60017 -0.00000 0.00000 -0.00002 -0.00002 2.60015 D19 -0.53088 -0.00000 0.00000 0.00000 0.00000 -0.53087 D20 -1.24640 -0.00000 0.00000 -0.00038 -0.00038 -1.24678 D21 0.80909 0.00000 0.00000 -0.00036 -0.00036 0.80873 D22 2.94386 -0.00000 0.00000 -0.00034 -0.00034 2.94353 D23 1.88558 -0.00000 0.00000 -0.00039 -0.00039 1.88519 D24 -2.34211 0.00000 0.00000 -0.00038 -0.00038 -2.34249 D25 -0.20734 -0.00000 0.00000 -0.00036 -0.00036 -0.20769 D26 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D27 -1.01316 0.00000 0.00000 0.00000 0.00000 -1.01316 D28 1.01577 -0.00000 0.00000 0.00000 0.00000 1.01577 D29 1.00420 0.00000 0.00000 0.00000 0.00000 1.00420 D30 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D31 -1.12373 0.00000 0.00000 0.00000 0.00000 -1.12373 D32 -1.04702 0.00000 0.00000 0.00000 0.00000 -1.04701 D33 1.07931 0.00000 0.00000 0.00000 0.00000 1.07931 D34 3.10824 -0.00000 0.00000 0.00000 0.00000 3.10824 D35 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D36 -1.05107 0.00000 0.00000 0.00000 0.00000 -1.05106 D37 1.03860 0.00000 0.00000 0.00000 0.00000 1.03860 D38 1.02147 0.00000 0.00000 0.00000 0.00000 1.02147 D39 3.11695 0.00000 0.00000 0.00000 0.00000 3.11695 D40 -1.07657 0.00000 0.00000 0.00000 0.00000 -1.07657 D41 -1.02909 0.00000 0.00000 0.00000 0.00000 -1.02908 D42 1.06639 0.00000 0.00000 0.00000 0.00000 1.06640 D43 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12712 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.100818D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1684 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4995 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0748 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0718 -DE/DX = 0.0 ! ! R5 R(1,21) 2.4934 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2782 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2357 -DE/DX = 0.0 ! ! R8 R(3,4) 1.54 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2397 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,10) 1.5278 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0934 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5296 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0945 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,9) 95.0435 -DE/DX = 0.0 ! ! A2 A(2,1,19) 87.1945 -DE/DX = 0.0 ! ! A3 A(2,1,21) 162.7998 -DE/DX = 0.0 ! ! A4 A(9,1,19) 119.5619 -DE/DX = 0.0 ! ! A5 A(9,1,20) 121.2966 -DE/DX = 0.0 ! ! A6 A(9,1,21) 100.6646 -DE/DX = 0.0 ! ! A7 A(19,1,20) 118.4496 -DE/DX = 0.0 ! ! A8 A(19,1,21) 91.0825 -DE/DX = 0.0 ! ! A9 A(20,1,21) 86.3984 -DE/DX = 0.0 ! ! A10 A(1,2,3) 114.4478 -DE/DX = 0.0 ! ! A11 A(3,2,20) 133.0222 -DE/DX = 0.0 ! ! A12 A(2,3,4) 114.1116 -DE/DX = 0.0 ! ! A13 A(2,3,8) 127.0529 -DE/DX = 0.0 ! ! A14 A(4,3,8) 118.8329 -DE/DX = 0.0 ! ! A15 A(3,4,5) 109.0347 -DE/DX = 0.0 ! ! A16 A(3,4,6) 110.4417 -DE/DX = 0.0 ! ! A17 A(3,4,7) 110.6055 -DE/DX = 0.0 ! ! A18 A(5,4,6) 107.3868 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.0571 -DE/DX = 0.0 ! ! A20 A(6,4,7) 110.2387 -DE/DX = 0.0 ! ! A21 A(1,9,10) 113.9027 -DE/DX = 0.0 ! ! A22 A(1,9,17) 108.7849 -DE/DX = 0.0 ! ! A23 A(1,9,18) 106.813 -DE/DX = 0.0 ! ! A24 A(10,9,17) 110.2148 -DE/DX = 0.0 ! ! A25 A(10,9,18) 110.0306 -DE/DX = 0.0 ! ! A26 A(17,9,18) 106.8038 -DE/DX = 0.0 ! ! A27 A(9,10,11) 112.777 -DE/DX = 0.0 ! ! A28 A(9,10,15) 108.5934 -DE/DX = 0.0 ! ! A29 A(9,10,16) 108.6835 -DE/DX = 0.0 ! ! A30 A(11,10,15) 109.7213 -DE/DX = 0.0 ! ! A31 A(11,10,16) 109.7438 -DE/DX = 0.0 ! ! A32 A(15,10,16) 107.155 -DE/DX = 0.0 ! ! A33 A(10,11,12) 111.543 -DE/DX = 0.0 ! ! A34 A(10,11,13) 111.0819 -DE/DX = 0.0 ! ! A35 A(10,11,14) 111.2227 -DE/DX = 0.0 ! ! A36 A(12,11,13) 107.6183 -DE/DX = 0.0 ! ! A37 A(12,11,14) 107.6584 -DE/DX = 0.0 ! ! A38 A(13,11,14) 107.5247 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 101.3806 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -18.0619 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -102.6483 -DE/DX = 0.0 ! ! D4 D(2,1,9,10) 87.8091 -DE/DX = 0.0 ! ! D5 D(2,1,9,17) -148.8262 -DE/DX = 0.0 ! ! D6 D(2,1,9,18) -33.8796 -DE/DX = 0.0 ! ! D7 D(19,1,9,10) 177.4405 -DE/DX = 0.0 ! ! D8 D(19,1,9,17) -59.1948 -DE/DX = 0.0 ! ! D9 D(19,1,9,18) 55.7518 -DE/DX = 0.0 ! ! D10 D(20,1,9,10) 7.1208 -DE/DX = 0.0 ! ! D11 D(20,1,9,17) 130.4856 -DE/DX = 0.0 ! ! D12 D(20,1,9,18) -114.5679 -DE/DX = 0.0 ! ! D13 D(21,1,9,10) -85.1528 -DE/DX = 0.0 ! ! D14 D(21,1,9,17) 38.2119 -DE/DX = 0.0 ! ! D15 D(21,1,9,18) 153.1585 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 174.6975 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.6983 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 148.9787 -DE/DX = 0.0 ! ! D19 D(20,2,3,8) -30.4171 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -71.4137 -DE/DX = 0.0 ! ! D21 D(2,3,4,6) 46.3574 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 168.671 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 108.0359 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -134.193 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) -11.8794 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) -179.8793 -DE/DX = 0.0 ! ! D27 D(1,9,10,15) -58.0498 -DE/DX = 0.0 ! ! D28 D(1,9,10,16) 58.1991 -DE/DX = 0.0 ! ! D29 D(17,9,10,11) 57.5364 -DE/DX = 0.0 ! ! D30 D(17,9,10,15) 179.366 -DE/DX = 0.0 ! ! D31 D(17,9,10,16) -64.3851 -DE/DX = 0.0 ! ! D32 D(18,9,10,11) -59.9896 -DE/DX = 0.0 ! ! D33 D(18,9,10,15) 61.8399 -DE/DX = 0.0 ! ! D34 D(18,9,10,16) 178.0889 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 179.7163 -DE/DX = 0.0 ! ! D36 D(9,10,11,13) -60.2216 -DE/DX = 0.0 ! ! D37 D(9,10,11,14) 59.5074 -DE/DX = 0.0 ! ! D38 D(15,10,11,12) 58.526 -DE/DX = 0.0 ! ! D39 D(15,10,11,13) 178.5881 -DE/DX = 0.0 ! ! D40 D(15,10,11,14) -61.6829 -DE/DX = 0.0 ! ! D41 D(16,10,11,12) -58.9623 -DE/DX = 0.0 ! ! D42 D(16,10,11,13) 61.0998 -DE/DX = 0.0 ! ! D43 D(16,10,11,14) -179.1712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005383 -0.011212 0.012673 2 8 0 0.002505 -0.027585 2.181026 3 6 0 1.167397 0.006176 2.706059 4 6 0 1.162223 0.124203 4.241496 5 1 0 0.836972 1.130540 4.520852 6 1 0 0.450404 -0.581245 4.675937 7 1 0 2.160567 -0.051666 4.643270 8 8 0 2.255382 -0.035068 2.113286 9 6 0 -0.252980 -1.483321 -0.129372 10 6 0 -1.732261 -1.865203 -0.128104 11 6 0 -1.955062 -3.371660 -0.271301 12 1 0 -3.019996 -3.622903 -0.262980 13 1 0 -1.534091 -3.744384 -1.210306 14 1 0 -1.477585 -3.922270 0.545522 15 1 0 -2.183008 -1.512212 0.804709 16 1 0 -2.230953 -1.338326 -0.947105 17 1 0 0.226670 -1.833913 -1.046368 18 1 0 0.260725 -1.972180 0.702875 19 1 0 1.004132 0.354175 0.064371 20 1 0 -0.806419 0.670934 0.217314 21 35 0 -0.198737 0.720580 -2.363109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168429 0.000000 3 C 2.937693 1.278191 0.000000 4 C 4.389144 2.369287 1.539975 0.000000 5 H 4.726187 2.740871 2.160289 1.093866 0.000000 6 H 4.720033 2.594558 2.177053 1.092283 1.761731 7 H 5.112280 3.274211 2.177733 1.090432 1.778904 8 O 3.086131 2.253908 1.239675 2.397841 3.027690 9 C 1.499528 2.742696 3.503675 4.867383 5.444708 10 C 2.537560 3.423206 4.465709 5.606174 6.098216 11 C 3.895446 4.585718 5.479434 6.504142 7.143528 12 H 4.712556 5.294808 6.286466 7.198754 7.768943 13 H 4.215353 5.260880 6.058271 7.208205 7.888789 14 H 4.212800 4.475948 5.205433 6.082989 6.833104 15 H 2.760865 2.979066 4.140754 5.067537 5.469382 16 H 2.763253 4.060983 5.167405 6.369789 6.738399 17 H 2.120767 3.705285 4.283876 5.715853 6.336749 18 H 2.095850 2.456229 2.957819 4.210625 4.953371 19 H 1.074849 2.372599 2.669508 4.186436 4.526688 20 H 1.071849 2.235721 3.245258 4.513148 4.629515 21 Br 2.493440 4.609708 5.298411 6.769688 6.973498 6 7 8 9 10 6 H 0.000000 7 H 1.790581 0.000000 8 O 3.181734 2.531815 0.000000 9 C 4.939583 5.536512 3.663173 0.000000 10 C 5.430597 6.419427 4.926918 1.527779 0.000000 11 C 6.168293 7.218987 5.877664 2.546183 1.529561 12 H 6.759308 7.978926 6.807996 3.500291 2.183108 13 H 6.970761 7.845446 6.258226 2.814617 2.177557 14 H 5.651540 6.708895 5.612777 2.811337 2.179486 15 H 4.773674 5.977826 4.857328 2.144377 1.094494 16 H 6.275463 7.224489 5.584951 2.145248 1.094100 17 H 5.862081 6.268041 4.163523 1.092639 2.163700 18 H 4.213775 4.777499 3.117743 1.093394 2.161935 19 H 4.737949 4.740081 2.432116 2.234784 3.528532 20 H 4.798632 5.377197 3.669847 2.251066 2.721853 21 Br 7.187788 7.433171 5.160603 3.138423 3.746093 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.094472 1.766380 0.000000 14 H 1.094695 1.767011 1.765721 0.000000 15 H 2.160394 2.509088 3.076357 2.524516 0.000000 16 H 2.160387 2.511953 2.518731 3.077705 1.761075 17 H 2.779451 3.788802 2.603278 3.130469 3.055573 18 H 2.795938 3.797485 3.165806 2.617123 2.488729 19 H 4.769838 5.667267 4.986539 4.967737 3.766877 20 H 4.230920 4.854651 4.697088 4.653569 2.646914 21 Br 4.920036 5.588907 4.800836 5.625979 4.354051 16 17 18 19 20 16 H 0.000000 17 H 2.509058 0.000000 18 H 3.054940 1.755029 0.000000 19 H 3.788591 2.574086 2.524335 0.000000 20 H 2.724388 2.989719 2.891473 1.844404 0.000000 21 Br 3.220879 2.905204 4.106375 2.733826 2.651476 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016908 -0.279277 -0.130444 2 8 0 2.058256 0.005994 -0.691159 3 6 0 2.897768 -0.588191 0.067745 4 6 0 4.358360 -0.487897 -0.409889 5 1 0 4.486166 -1.110636 -1.300061 6 1 0 4.597358 0.539556 -0.693267 7 1 0 5.040832 -0.833325 0.367256 8 8 0 2.649984 -1.220616 1.104777 9 6 0 -0.159770 1.058706 0.531356 10 6 0 -0.572527 2.179575 -0.421215 11 6 0 -0.707751 3.532437 0.279524 12 1 0 -0.998860 4.320649 -0.421371 13 1 0 -1.466033 3.493452 1.067787 14 1 0 0.236200 3.833821 0.744799 15 1 0 0.172037 2.250326 -1.220299 16 1 0 -1.523689 1.909136 -0.889411 17 1 0 -0.880906 0.972271 1.347660 18 1 0 0.806745 1.291127 0.986702 19 1 0 0.310378 -1.124449 0.447369 20 1 0 -0.084758 -0.383980 -1.195006 21 35 0 -2.375898 -1.083802 -0.058673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1294174 0.4666950 0.3518594 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.60627 -62.26089 -56.07913 -56.07753 -56.07753 Alpha occ. eigenvalues -- -18.94519 -18.93079 -10.12572 -10.10069 -10.05975 Alpha occ. eigenvalues -- -10.05137 -10.04832 -10.03807 -8.47919 -6.30530 Alpha occ. eigenvalues -- -6.30023 -6.30018 -2.41635 -2.41498 -2.41494 Alpha occ. eigenvalues -- -2.41091 -2.41090 -0.89875 -0.81106 -0.68799 Alpha occ. eigenvalues -- -0.62059 -0.59168 -0.55578 -0.51261 -0.46428 Alpha occ. eigenvalues -- -0.37591 -0.35334 -0.33597 -0.32691 -0.30891 Alpha occ. eigenvalues -- -0.30548 -0.29602 -0.28449 -0.27560 -0.25501 Alpha occ. eigenvalues -- -0.23975 -0.23105 -0.22476 -0.21970 -0.15031 Alpha occ. eigenvalues -- -0.12611 -0.10770 -0.10697 -0.10495 -0.09977 Alpha virt. eigenvalues -- 0.09033 0.09741 0.11127 0.12344 0.13033 Alpha virt. eigenvalues -- 0.13527 0.14637 0.15291 0.15426 0.16068 Alpha virt. eigenvalues -- 0.16327 0.16780 0.17863 0.18089 0.18473 Alpha virt. eigenvalues -- 0.18593 0.19200 0.20481 0.20641 0.21465 Alpha virt. eigenvalues -- 0.23146 0.23937 0.24348 0.25092 0.25711 Alpha virt. eigenvalues -- 0.26198 0.27375 0.27762 0.28231 0.28456 Alpha virt. eigenvalues -- 0.29545 0.29758 0.30026 0.31965 0.32226 Alpha virt. eigenvalues -- 0.33172 0.34282 0.35016 0.35902 0.36516 Alpha virt. eigenvalues -- 0.37058 0.37933 0.38623 0.39387 0.41124 Alpha virt. eigenvalues -- 0.41411 0.42644 0.42912 0.43611 0.44507 Alpha virt. eigenvalues -- 0.45861 0.47015 0.47892 0.49798 0.50362 Alpha virt. eigenvalues -- 0.51523 0.51935 0.51978 0.53307 0.53671 Alpha virt. eigenvalues -- 0.54283 0.55663 0.56464 0.56743 0.57605 Alpha virt. eigenvalues -- 0.58824 0.59509 0.59993 0.61260 0.62232 Alpha virt. eigenvalues -- 0.63399 0.64148 0.65200 0.66479 0.67811 Alpha virt. eigenvalues -- 0.69023 0.70313 0.70812 0.72751 0.73076 Alpha virt. eigenvalues -- 0.74532 0.75221 0.76054 0.77027 0.77364 Alpha virt. eigenvalues -- 0.78824 0.80283 0.81540 0.81971 0.83423 Alpha virt. eigenvalues -- 0.84702 0.85266 0.86234 0.86403 0.88024 Alpha virt. eigenvalues -- 0.90490 0.91565 0.93216 0.96978 0.97365 Alpha virt. eigenvalues -- 0.98422 1.00153 1.01256 1.03000 1.07204 Alpha virt. eigenvalues -- 1.07927 1.08612 1.12838 1.13895 1.15804 Alpha virt. eigenvalues -- 1.17395 1.19300 1.19922 1.20075 1.22869 Alpha virt. eigenvalues -- 1.25410 1.26044 1.28988 1.30287 1.31306 Alpha virt. eigenvalues -- 1.32255 1.33040 1.33624 1.36076 1.38014 Alpha virt. eigenvalues -- 1.38434 1.39636 1.40519 1.43438 1.45208 Alpha virt. eigenvalues -- 1.46656 1.50119 1.51269 1.55257 1.57285 Alpha virt. eigenvalues -- 1.57855 1.59122 1.63284 1.67231 1.72436 Alpha virt. eigenvalues -- 1.75137 1.79908 1.82251 1.83009 1.84071 Alpha virt. eigenvalues -- 1.85861 1.86314 1.87508 1.92785 1.94176 Alpha virt. eigenvalues -- 1.96897 1.98044 2.00232 2.03710 2.04645 Alpha virt. eigenvalues -- 2.05670 2.07021 2.08068 2.08741 2.11309 Alpha virt. eigenvalues -- 2.13887 2.15786 2.17558 2.19444 2.20242 Alpha virt. eigenvalues -- 2.21994 2.22006 2.25073 2.27778 2.29554 Alpha virt. eigenvalues -- 2.30899 2.31322 2.34181 2.38594 2.39964 Alpha virt. eigenvalues -- 2.41907 2.43185 2.45005 2.45086 2.46232 Alpha virt. eigenvalues -- 2.48175 2.49650 2.50635 2.51309 2.53846 Alpha virt. eigenvalues -- 2.58632 2.59522 2.60983 2.63626 2.66895 Alpha virt. eigenvalues -- 2.68372 2.70690 2.75623 2.77767 2.79467 Alpha virt. eigenvalues -- 2.80523 2.82652 2.86163 2.86582 2.92420 Alpha virt. eigenvalues -- 2.93837 2.97709 3.00881 3.03263 3.07088 Alpha virt. eigenvalues -- 3.08047 3.10733 3.16963 3.23871 3.25827 Alpha virt. eigenvalues -- 3.31319 3.34095 3.35573 3.38534 3.40420 Alpha virt. eigenvalues -- 3.42542 3.44828 3.46007 3.47749 3.48787 Alpha virt. eigenvalues -- 3.52936 3.53951 3.54524 3.56659 3.58229 Alpha virt. eigenvalues -- 3.61126 3.62951 3.64589 3.65011 3.67684 Alpha virt. eigenvalues -- 3.70534 3.71493 3.74508 3.76491 3.77113 Alpha virt. eigenvalues -- 3.77619 3.83374 3.88680 3.92758 3.95112 Alpha virt. eigenvalues -- 4.06888 4.16319 4.27891 4.32122 4.33016 Alpha virt. eigenvalues -- 4.34010 4.35749 4.38958 4.40932 4.47011 Alpha virt. eigenvalues -- 4.48842 4.61550 4.73272 5.23645 5.25680 Alpha virt. eigenvalues -- 5.41903 5.44683 5.94111 6.23612 6.40615 Alpha virt. eigenvalues -- 6.41133 6.44866 6.48607 6.51798 6.94417 Alpha virt. eigenvalues -- 6.95173 7.02816 7.03572 7.17443 7.18790 Alpha virt. eigenvalues -- 7.27821 7.33209 7.40309 7.44333 7.52429 Alpha virt. eigenvalues -- 7.76237 7.78074 7.88526 24.00646 24.02039 Alpha virt. eigenvalues -- 24.10269 24.14230 24.17554 24.26788 48.20408 Alpha virt. eigenvalues -- 50.15088 50.17626 289.97637 289.99397 290.09705 Alpha virt. eigenvalues -- 1021.01511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.863363 0.165831 -0.103461 -0.005154 0.001502 -0.000648 2 O 0.165831 8.405625 0.305092 -0.107719 -0.000073 -0.000874 3 C -0.103461 0.305092 4.966822 -0.129094 -0.031678 -0.024384 4 C -0.005154 -0.107719 -0.129094 5.610672 0.394252 0.386935 5 H 0.001502 -0.000073 -0.031678 0.394252 0.595708 -0.032221 6 H -0.000648 -0.000874 -0.024384 0.386935 -0.032221 0.595816 7 H -0.001943 0.005541 -0.086052 0.469317 -0.032835 -0.037123 8 O 0.033299 -0.086689 0.460461 -0.039214 0.000633 0.005175 9 C -0.461547 -0.083196 0.022218 -0.082622 -0.000520 0.005147 10 C 0.092465 -0.018493 0.013476 0.008788 0.000145 -0.000247 11 C -0.155337 -0.003475 0.009154 0.001290 0.000008 -0.000191 12 H 0.005051 0.000011 -0.000057 0.000014 0.000000 -0.000000 13 H -0.005869 -0.000097 0.000161 0.000088 -0.000000 0.000000 14 H -0.001840 -0.000196 0.000522 -0.000453 0.000000 -0.000005 15 H -0.000163 -0.001186 0.002140 0.002756 -0.000001 -0.000058 16 H -0.024610 -0.000056 -0.000437 -0.000477 0.000000 -0.000000 17 H 0.023841 0.004976 0.000741 0.000718 -0.000000 -0.000002 18 H -0.084473 -0.019972 0.009599 -0.002123 0.000001 -0.000125 19 H 0.415286 -0.034575 0.002654 0.004098 -0.000042 -0.000042 20 H 0.440467 -0.052033 0.006396 0.000260 -0.000033 -0.000062 21 Br 0.120728 0.025293 -0.007704 0.002563 -0.000069 0.000049 7 8 9 10 11 12 1 C -0.001943 0.033299 -0.461547 0.092465 -0.155337 0.005051 2 O 0.005541 -0.086689 -0.083196 -0.018493 -0.003475 0.000011 3 C -0.086052 0.460461 0.022218 0.013476 0.009154 -0.000057 4 C 0.469317 -0.039214 -0.082622 0.008788 0.001290 0.000014 5 H -0.032835 0.000633 -0.000520 0.000145 0.000008 0.000000 6 H -0.037123 0.005175 0.005147 -0.000247 -0.000191 -0.000000 7 H 0.581721 -0.006786 0.000607 -0.000208 0.000066 -0.000000 8 O -0.006786 8.294680 -0.095880 0.008153 -0.000245 0.000001 9 C 0.000607 -0.095880 5.884782 -0.045697 0.139454 0.016369 10 C -0.000208 0.008153 -0.045697 5.382006 0.025053 -0.026459 11 C 0.000066 -0.000245 0.139454 0.025053 5.343384 0.377925 12 H -0.000000 0.000001 0.016369 -0.026459 0.377925 0.611965 13 H -0.000000 0.000002 -0.004273 -0.065215 0.442869 -0.032240 14 H 0.000000 0.000018 -0.018113 -0.055195 0.442029 -0.033114 15 H 0.000002 0.000236 -0.091245 0.461114 -0.041173 -0.006038 16 H 0.000000 -0.000008 -0.042211 0.437441 -0.030219 -0.005835 17 H -0.000003 0.000646 0.317798 0.003641 -0.021000 -0.000291 18 H 0.000048 0.004201 0.497250 -0.068813 -0.001381 -0.000275 19 H 0.000088 0.002393 -0.015065 0.000357 0.000486 0.000006 20 H 0.000038 0.001475 -0.048536 -0.005276 0.002349 -0.000044 21 Br -0.000057 0.004731 -0.047515 -0.026226 -0.004513 0.000011 13 14 15 16 17 18 1 C -0.005869 -0.001840 -0.000163 -0.024610 0.023841 -0.084473 2 O -0.000097 -0.000196 -0.001186 -0.000056 0.004976 -0.019972 3 C 0.000161 0.000522 0.002140 -0.000437 0.000741 0.009599 4 C 0.000088 -0.000453 0.002756 -0.000477 0.000718 -0.002123 5 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000001 6 H 0.000000 -0.000005 -0.000058 -0.000000 -0.000002 -0.000125 7 H -0.000000 0.000000 0.000002 0.000000 -0.000003 0.000048 8 O 0.000002 0.000018 0.000236 -0.000008 0.000646 0.004201 9 C -0.004273 -0.018113 -0.091245 -0.042211 0.317798 0.497250 10 C -0.065215 -0.055195 0.461114 0.437441 0.003641 -0.068813 11 C 0.442869 0.442029 -0.041173 -0.030219 -0.021000 -0.001381 12 H -0.032240 -0.033114 -0.006038 -0.005835 -0.000291 -0.000275 13 H 0.589344 -0.038660 0.008259 -0.006690 0.004262 -0.000270 14 H -0.038660 0.594604 -0.006950 0.007859 0.000135 0.004414 15 H 0.008259 -0.006950 0.600198 -0.041103 0.008785 -0.006884 16 H -0.006690 0.007859 -0.041103 0.577348 -0.006719 0.008029 17 H 0.004262 0.000135 0.008785 -0.006719 0.597268 -0.038975 18 H -0.000270 0.004414 -0.006884 0.008029 -0.038975 0.567695 19 H 0.000013 0.000006 0.000145 0.000091 -0.002388 -0.003408 20 H 0.000049 0.000057 0.002887 0.001192 0.005235 0.002525 21 Br 0.000598 -0.000038 0.001117 0.008120 -0.011626 0.008587 19 20 21 1 C 0.415286 0.440467 0.120728 2 O -0.034575 -0.052033 0.025293 3 C 0.002654 0.006396 -0.007704 4 C 0.004098 0.000260 0.002563 5 H -0.000042 -0.000033 -0.000069 6 H -0.000042 -0.000062 0.000049 7 H 0.000088 0.000038 -0.000057 8 O 0.002393 0.001475 0.004731 9 C -0.015065 -0.048536 -0.047515 10 C 0.000357 -0.005276 -0.026226 11 C 0.000486 0.002349 -0.004513 12 H 0.000006 -0.000044 0.000011 13 H 0.000013 0.000049 0.000598 14 H 0.000006 0.000057 -0.000038 15 H 0.000145 0.002887 0.001117 16 H 0.000091 0.001192 0.008120 17 H -0.002388 0.005235 -0.011626 18 H -0.003408 0.002525 0.008587 19 H 0.466123 -0.020701 -0.033350 20 H -0.020701 0.540874 -0.040185 21 Br -0.033350 -0.040185 35.630559 Mulliken charges: 1 1 C -0.316789 2 O -0.503736 3 C 0.583429 4 C -0.514893 5 H 0.105224 6 H 0.102859 7 H 0.107579 8 O -0.587281 9 C 0.152794 10 C -0.120809 11 C -0.526533 12 H 0.093001 13 H 0.107668 14 H 0.104918 15 H 0.107162 16 H 0.118283 17 H 0.112956 18 H 0.124350 19 H 0.217824 20 H 0.163068 21 Br -0.631074 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064103 2 O -0.503736 3 C 0.583429 4 C -0.199232 8 O -0.587281 9 C 0.390100 10 C 0.104636 11 C -0.220946 21 Br -0.631074 Electronic spatial extent (au): = 3014.9236 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1143 Y= 4.4856 Z= -1.0569 Tot= 4.6098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.7309 YY= -84.0408 ZZ= -79.1237 XY= -1.6115 XZ= -4.1479 YZ= 3.9277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7657 YY= 6.9243 ZZ= 11.8414 XY= -1.6115 XZ= -4.1479 YZ= 3.9277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.4179 YYY= -38.2346 ZZZ= -4.8411 XYY= -13.6860 XXY= 24.5436 XXZ= -8.6244 XZZ= -30.1687 YZZ= -6.2906 YYZ= -7.5697 XYZ= 12.8501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.5159 YYYY= -1291.3177 ZZZZ= -239.8227 XXXY= 69.4856 XXXZ= -16.0541 YYYX= 76.5048 YYYZ= -6.9939 ZZZX= -2.9754 ZZZY= 5.0842 XXYY= -660.3059 XXZZ= -493.3706 YYZZ= -246.1951 XXYZ= 30.4111 YYXZ= -11.9938 ZZXY= 29.2264 N-N= 6.531670230778D+02 E-N=-8.379250470329D+03 KE= 2.956235796803D+03 B after Tr= 0.010094 -0.000871 -0.013487 Rot= 0.999997 0.000687 0.000483 0.002283 Ang= 0.28 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,3,B7,2,A6,4,D5,0 C,1,B8,4,A7,3,D6,0 C,9,B9,1,A8,4,D7,0 C,10,B10,9,A9,1,D8,0 H,11,B11,10,A10,9,D9,0 H,11,B12,10,A11,9,D10,0 H,11,B13,10,A12,9,D11,0 H,10,B14,9,A13,1,D12,0 H,10,B15,9,A14,1,D13,0 H,9,B16,1,A15,10,D14,0 H,9,B17,1,A16,10,D15,0 H,1,B18,9,A17,10,D16,0 H,1,B19,9,A18,10,D17,0 Br,4,B20,3,A19,2,D18,0 Variables: B1=2.16842915 B2=1.27819079 B3=1.5399752 B4=1.09386625 B5=1.09228333 B6=1.09043233 B7=1.23967485 B8=1.49952839 B9=1.52777893 B10=1.52956114 B11=1.09420183 B12=1.09447229 B13=1.09469473 B14=1.09449352 B15=1.09409965 B16=1.09263891 B17=1.09339415 B18=1.07484935 B19=1.07184875 B20=6.76968839 A1=114.44779513 A2=114.11157818 A3=109.0346596 A4=110.44170064 A5=110.60552037 A6=127.05286086 A7=99.52506626 A8=113.90273518 A9=112.77695884 A10=111.54300523 A11=111.08187863 A12=111.22265737 A13=108.59339257 A14=108.68350544 A15=108.78486177 A16=106.81300299 A17=119.56185541 A18=121.29664678 A19=15.13529338 D1=174.69753854 D2=-71.41371663 D3=46.3574047 D4=168.67096529 D5=-179.39583071 D6=87.88488437 D7=102.64916049 D8=-179.87933792 D9=179.71628461 D10=-60.22159155 D11=59.50740443 D12=-58.04982277 D13=58.19914797 D14=123.36474517 D15=-121.6887016 D16=177.44048122 D17=7.12080804 D18=-38.19699262 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H12Br1O2(1-)\BESSELMAN \30-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) Geo m=Connectivity FREQ\\C6H12O2Br(-1) SN2 transition state search\\-1,1\C ,-0.0053827445,-0.0112117704,0.0126729575\O,0.0025051109,-0.0275845195 ,2.1810259533\C,1.1673966151,0.0061758982,2.7060590089\C,1.1622233297, 0.1242029055,4.2414959093\H,0.8369718794,1.130540267,4.5208522944\H,0. 4504039726,-0.5812454948,4.6759365022\H,2.1605670286,-0.0516655525,4.6 432704907\O,2.2553824071,-0.0350684164,2.1132862314\C,-0.2529800549,-1 .483320519,-0.1293721146\C,-1.7322612185,-1.8652028176,-0.1281044605\C ,-1.9550616719,-3.3716595685,-0.2713011657\H,-3.0199961251,-3.62290250 7,-0.2629797106\H,-1.5340910196,-3.7443839425,-1.2103058707\H,-1.47758 49552,-3.9222700203,0.5455223532\H,-2.1830083695,-1.5122116431,0.80470 865\H,-2.2309531067,-1.3383259976,-0.9471046244\H,0.2266702804,-1.8339 125735,-1.0463675089\H,0.2607246615,-1.9721798786,0.7028747022\H,1.004 1323704,0.3541751975,0.0643714063\H,-0.8064192365,0.6709335323,0.21731 42883\Br,-0.198737301,0.7205798982,-2.3631086585\\Version=ES64L-G16Rev C.01\State=1-A\HF=-2960.6661291\RMSD=6.743e-09\RMSF=3.684e-07\Dipole=- 1.2732559,-1.2349869,0.3780407\Quadrupole=2.260417,8.6992422,-10.95965 92,-1.5130432,-6.8703153,4.3432558\PG=C01 [X(C6H12Br1O2)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 1 hours 18 minutes 39.2 seconds. Elapsed time: 0 days 1 hours 18 minutes 55.4 seconds. File lengths (MBytes): RWF= 243 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 30 15:18:55 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/199046/Gau-1582866.chk" ----------------------------------------- C6H12O2Br(-1) SN2 transition state search ----------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0053827445,-0.0112117704,0.0126729575 O,0,0.0025051109,-0.0275845195,2.1810259533 C,0,1.1673966151,0.0061758982,2.7060590089 C,0,1.1622233297,0.1242029055,4.2414959093 H,0,0.8369718794,1.130540267,4.5208522944 H,0,0.4504039726,-0.5812454948,4.6759365022 H,0,2.1605670286,-0.0516655525,4.6432704907 O,0,2.2553824071,-0.0350684164,2.1132862314 C,0,-0.2529800549,-1.483320519,-0.1293721146 C,0,-1.7322612185,-1.8652028176,-0.1281044605 C,0,-1.9550616719,-3.3716595685,-0.2713011657 H,0,-3.0199961251,-3.622902507,-0.2629797106 H,0,-1.5340910196,-3.7443839425,-1.2103058707 H,0,-1.4775849552,-3.9222700203,0.5455223532 H,0,-2.1830083695,-1.5122116431,0.80470865 H,0,-2.2309531067,-1.3383259976,-0.9471046244 H,0,0.2266702804,-1.8339125735,-1.0463675089 H,0,0.2607246615,-1.9721798786,0.7028747022 H,0,1.0041323704,0.3541751975,0.0643714063 H,0,-0.8064192365,0.6709335323,0.2173142883 Br,0,-0.198737301,0.7205798982,-2.3631086585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1684 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.4995 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0748 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0718 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.4934 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.2782 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.2357 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2397 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.5278 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5296 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 95.0435 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 87.1945 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 162.7998 calculate D2E/DX2 analytically ! ! A4 A(9,1,19) 119.5619 calculate D2E/DX2 analytically ! ! A5 A(9,1,20) 121.2966 calculate D2E/DX2 analytically ! ! A6 A(9,1,21) 100.6646 calculate D2E/DX2 analytically ! ! A7 A(19,1,20) 118.4496 calculate D2E/DX2 analytically ! ! A8 A(19,1,21) 91.0825 calculate D2E/DX2 analytically ! ! A9 A(20,1,21) 86.3984 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 114.4478 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 133.0222 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 114.1116 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 127.0529 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 118.8329 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 109.0347 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 110.4417 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 110.6055 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 107.3868 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 109.0571 calculate D2E/DX2 analytically ! ! A20 A(6,4,7) 110.2387 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 113.9027 calculate D2E/DX2 analytically ! ! A22 A(1,9,17) 108.7849 calculate D2E/DX2 analytically ! ! A23 A(1,9,18) 106.813 calculate D2E/DX2 analytically ! ! A24 A(10,9,17) 110.2148 calculate D2E/DX2 analytically ! ! A25 A(10,9,18) 110.0306 calculate D2E/DX2 analytically ! ! A26 A(17,9,18) 106.8038 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 112.777 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 108.5934 calculate D2E/DX2 analytically ! ! A29 A(9,10,16) 108.6835 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 109.7213 calculate D2E/DX2 analytically ! ! A31 A(11,10,16) 109.7438 calculate D2E/DX2 analytically ! ! A32 A(15,10,16) 107.155 calculate D2E/DX2 analytically ! ! A33 A(10,11,12) 111.543 calculate D2E/DX2 analytically ! ! A34 A(10,11,13) 111.0819 calculate D2E/DX2 analytically ! ! A35 A(10,11,14) 111.2227 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 107.6183 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 107.6584 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 107.5247 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 101.3806 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -18.0619 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -102.6483 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,10) 87.8091 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,17) -148.8262 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,18) -33.8796 calculate D2E/DX2 analytically ! ! D7 D(19,1,9,10) 177.4405 calculate D2E/DX2 analytically ! ! D8 D(19,1,9,17) -59.1948 calculate D2E/DX2 analytically ! ! D9 D(19,1,9,18) 55.7518 calculate D2E/DX2 analytically ! ! D10 D(20,1,9,10) 7.1208 calculate D2E/DX2 analytically ! ! D11 D(20,1,9,17) 130.4856 calculate D2E/DX2 analytically ! ! D12 D(20,1,9,18) -114.5679 calculate D2E/DX2 analytically ! ! D13 D(21,1,9,10) -85.1528 calculate D2E/DX2 analytically ! ! D14 D(21,1,9,17) 38.2119 calculate D2E/DX2 analytically ! ! D15 D(21,1,9,18) 153.1585 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 174.6975 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -4.6983 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) 148.9787 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,8) -30.4171 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -71.4137 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,6) 46.3574 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 168.671 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 108.0359 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -134.193 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,7) -11.8794 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,11) -179.8793 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,15) -58.0498 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,16) 58.1991 calculate D2E/DX2 analytically ! ! D29 D(17,9,10,11) 57.5364 calculate D2E/DX2 analytically ! ! D30 D(17,9,10,15) 179.366 calculate D2E/DX2 analytically ! ! D31 D(17,9,10,16) -64.3851 calculate D2E/DX2 analytically ! ! D32 D(18,9,10,11) -59.9896 calculate D2E/DX2 analytically ! ! D33 D(18,9,10,15) 61.8399 calculate D2E/DX2 analytically ! ! D34 D(18,9,10,16) 178.0889 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,12) 179.7163 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,13) -60.2216 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,14) 59.5074 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,12) 58.526 calculate D2E/DX2 analytically ! ! D39 D(15,10,11,13) 178.5881 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,14) -61.6829 calculate D2E/DX2 analytically ! ! D41 D(16,10,11,12) -58.9623 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,13) 61.0998 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,14) -179.1712 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.005383 -0.011212 0.012673 2 8 0 0.002505 -0.027585 2.181026 3 6 0 1.167397 0.006176 2.706059 4 6 0 1.162223 0.124203 4.241496 5 1 0 0.836972 1.130540 4.520852 6 1 0 0.450404 -0.581245 4.675937 7 1 0 2.160567 -0.051666 4.643270 8 8 0 2.255382 -0.035068 2.113286 9 6 0 -0.252980 -1.483321 -0.129372 10 6 0 -1.732261 -1.865203 -0.128104 11 6 0 -1.955062 -3.371660 -0.271301 12 1 0 -3.019996 -3.622903 -0.262980 13 1 0 -1.534091 -3.744384 -1.210306 14 1 0 -1.477585 -3.922270 0.545522 15 1 0 -2.183008 -1.512212 0.804709 16 1 0 -2.230953 -1.338326 -0.947105 17 1 0 0.226670 -1.833913 -1.046368 18 1 0 0.260725 -1.972180 0.702875 19 1 0 1.004132 0.354175 0.064371 20 1 0 -0.806419 0.670934 0.217314 21 35 0 -0.198737 0.720580 -2.363109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.168429 0.000000 3 C 2.937693 1.278191 0.000000 4 C 4.389144 2.369287 1.539975 0.000000 5 H 4.726187 2.740871 2.160289 1.093866 0.000000 6 H 4.720033 2.594558 2.177053 1.092283 1.761731 7 H 5.112280 3.274211 2.177733 1.090432 1.778904 8 O 3.086131 2.253908 1.239675 2.397841 3.027690 9 C 1.499528 2.742696 3.503675 4.867383 5.444708 10 C 2.537560 3.423206 4.465709 5.606174 6.098216 11 C 3.895446 4.585718 5.479434 6.504142 7.143528 12 H 4.712556 5.294808 6.286466 7.198754 7.768943 13 H 4.215353 5.260880 6.058271 7.208205 7.888789 14 H 4.212800 4.475948 5.205433 6.082989 6.833104 15 H 2.760865 2.979066 4.140754 5.067537 5.469382 16 H 2.763253 4.060983 5.167405 6.369789 6.738399 17 H 2.120767 3.705285 4.283876 5.715853 6.336749 18 H 2.095850 2.456229 2.957819 4.210625 4.953371 19 H 1.074849 2.372599 2.669508 4.186436 4.526688 20 H 1.071849 2.235721 3.245258 4.513148 4.629515 21 Br 2.493440 4.609708 5.298411 6.769688 6.973498 6 7 8 9 10 6 H 0.000000 7 H 1.790581 0.000000 8 O 3.181734 2.531815 0.000000 9 C 4.939583 5.536512 3.663173 0.000000 10 C 5.430597 6.419427 4.926918 1.527779 0.000000 11 C 6.168293 7.218987 5.877664 2.546183 1.529561 12 H 6.759308 7.978926 6.807996 3.500291 2.183108 13 H 6.970761 7.845446 6.258226 2.814617 2.177557 14 H 5.651540 6.708895 5.612777 2.811337 2.179486 15 H 4.773674 5.977826 4.857328 2.144377 1.094494 16 H 6.275463 7.224489 5.584951 2.145248 1.094100 17 H 5.862081 6.268041 4.163523 1.092639 2.163700 18 H 4.213775 4.777499 3.117743 1.093394 2.161935 19 H 4.737949 4.740081 2.432116 2.234784 3.528532 20 H 4.798632 5.377197 3.669847 2.251066 2.721853 21 Br 7.187788 7.433171 5.160603 3.138423 3.746093 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.094472 1.766380 0.000000 14 H 1.094695 1.767011 1.765721 0.000000 15 H 2.160394 2.509088 3.076357 2.524516 0.000000 16 H 2.160387 2.511953 2.518731 3.077705 1.761075 17 H 2.779451 3.788802 2.603278 3.130469 3.055573 18 H 2.795938 3.797485 3.165806 2.617123 2.488729 19 H 4.769838 5.667267 4.986539 4.967737 3.766877 20 H 4.230920 4.854651 4.697088 4.653569 2.646914 21 Br 4.920036 5.588907 4.800836 5.625979 4.354051 16 17 18 19 20 16 H 0.000000 17 H 2.509058 0.000000 18 H 3.054940 1.755029 0.000000 19 H 3.788591 2.574086 2.524335 0.000000 20 H 2.724388 2.989719 2.891473 1.844404 0.000000 21 Br 3.220879 2.905204 4.106375 2.733826 2.651476 21 21 Br 0.000000 Stoichiometry C6H12BrO2(1-) Framework group C1[X(C6H12BrO2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016908 -0.279277 -0.130444 2 8 0 2.058256 0.005994 -0.691159 3 6 0 2.897768 -0.588191 0.067745 4 6 0 4.358360 -0.487897 -0.409889 5 1 0 4.486166 -1.110636 -1.300061 6 1 0 4.597358 0.539556 -0.693267 7 1 0 5.040832 -0.833325 0.367256 8 8 0 2.649984 -1.220616 1.104777 9 6 0 -0.159770 1.058706 0.531356 10 6 0 -0.572527 2.179575 -0.421215 11 6 0 -0.707751 3.532437 0.279524 12 1 0 -0.998860 4.320649 -0.421371 13 1 0 -1.466033 3.493452 1.067787 14 1 0 0.236200 3.833821 0.744799 15 1 0 0.172037 2.250326 -1.220299 16 1 0 -1.523689 1.909136 -0.889411 17 1 0 -0.880906 0.972271 1.347660 18 1 0 0.806745 1.291127 0.986702 19 1 0 0.310378 -1.124449 0.447369 20 1 0 -0.084758 -0.383980 -1.195006 21 35 0 -2.375898 -1.083802 -0.058673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1294174 0.4666950 0.3518594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 361 symmetry adapted cartesian basis functions of A symmetry. There are 341 symmetry adapted basis functions of A symmetry. 341 basis functions, 532 primitive gaussians, 361 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 653.1670230778 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 341 RedAO= T EigKep= 1.28D-05 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199046/Gau-1582866.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) = -2960.66612908 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 341 NBasis= 341 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 341 NOA= 50 NOB= 50 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.56371038D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.20D-14 1.52D-09 XBig12= 2.29D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.20D-14 1.52D-09 XBig12= 5.59D+01 1.45D+00. 63 vectors produced by pass 2 Test12= 2.20D-14 1.52D-09 XBig12= 1.18D+00 1.14D-01. 63 vectors produced by pass 3 Test12= 2.20D-14 1.52D-09 XBig12= 4.38D-03 7.02D-03. 63 vectors produced by pass 4 Test12= 2.20D-14 1.52D-09 XBig12= 9.83D-06 2.40D-04. 54 vectors produced by pass 5 Test12= 2.20D-14 1.52D-09 XBig12= 1.82D-08 1.06D-05. 17 vectors produced by pass 6 Test12= 2.20D-14 1.52D-09 XBig12= 2.74D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.52D-09 XBig12= 4.02D-14 3.41D-08. 1 vectors produced by pass 8 Test12= 2.20D-14 1.52D-09 XBig12= 8.28D-17 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 390 with 66 vectors. Isotropic polarizability for W= 0.000000 139.33 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.60627 -62.26089 -56.07913 -56.07753 -56.07753 Alpha occ. eigenvalues -- -18.94519 -18.93079 -10.12572 -10.10069 -10.05975 Alpha occ. eigenvalues -- -10.05137 -10.04832 -10.03807 -8.47919 -6.30530 Alpha occ. eigenvalues -- -6.30023 -6.30018 -2.41635 -2.41498 -2.41494 Alpha occ. eigenvalues -- -2.41091 -2.41090 -0.89875 -0.81106 -0.68799 Alpha occ. eigenvalues -- -0.62059 -0.59168 -0.55578 -0.51261 -0.46428 Alpha occ. eigenvalues -- -0.37591 -0.35334 -0.33597 -0.32691 -0.30891 Alpha occ. eigenvalues -- -0.30548 -0.29602 -0.28449 -0.27560 -0.25501 Alpha occ. eigenvalues -- -0.23975 -0.23105 -0.22476 -0.21970 -0.15031 Alpha occ. eigenvalues -- -0.12611 -0.10770 -0.10697 -0.10495 -0.09977 Alpha virt. eigenvalues -- 0.09033 0.09741 0.11127 0.12344 0.13033 Alpha virt. eigenvalues -- 0.13527 0.14637 0.15291 0.15426 0.16068 Alpha virt. eigenvalues -- 0.16327 0.16780 0.17863 0.18089 0.18473 Alpha virt. eigenvalues -- 0.18593 0.19200 0.20481 0.20641 0.21465 Alpha virt. eigenvalues -- 0.23146 0.23937 0.24348 0.25092 0.25711 Alpha virt. eigenvalues -- 0.26198 0.27375 0.27762 0.28231 0.28456 Alpha virt. eigenvalues -- 0.29545 0.29758 0.30026 0.31965 0.32226 Alpha virt. eigenvalues -- 0.33172 0.34282 0.35016 0.35902 0.36516 Alpha virt. eigenvalues -- 0.37058 0.37933 0.38623 0.39387 0.41124 Alpha virt. eigenvalues -- 0.41411 0.42644 0.42912 0.43611 0.44507 Alpha virt. eigenvalues -- 0.45861 0.47015 0.47892 0.49798 0.50362 Alpha virt. eigenvalues -- 0.51523 0.51935 0.51978 0.53307 0.53671 Alpha virt. eigenvalues -- 0.54283 0.55663 0.56464 0.56743 0.57605 Alpha virt. eigenvalues -- 0.58824 0.59509 0.59993 0.61260 0.62232 Alpha virt. eigenvalues -- 0.63399 0.64148 0.65200 0.66479 0.67811 Alpha virt. eigenvalues -- 0.69023 0.70313 0.70812 0.72751 0.73076 Alpha virt. eigenvalues -- 0.74532 0.75221 0.76054 0.77027 0.77364 Alpha virt. eigenvalues -- 0.78824 0.80283 0.81540 0.81971 0.83423 Alpha virt. eigenvalues -- 0.84702 0.85266 0.86234 0.86403 0.88024 Alpha virt. eigenvalues -- 0.90490 0.91565 0.93216 0.96978 0.97365 Alpha virt. eigenvalues -- 0.98422 1.00153 1.01256 1.03000 1.07204 Alpha virt. eigenvalues -- 1.07927 1.08612 1.12838 1.13895 1.15804 Alpha virt. eigenvalues -- 1.17395 1.19300 1.19922 1.20075 1.22869 Alpha virt. eigenvalues -- 1.25410 1.26044 1.28988 1.30287 1.31306 Alpha virt. eigenvalues -- 1.32255 1.33040 1.33624 1.36076 1.38014 Alpha virt. eigenvalues -- 1.38434 1.39636 1.40519 1.43438 1.45208 Alpha virt. eigenvalues -- 1.46656 1.50119 1.51269 1.55257 1.57285 Alpha virt. eigenvalues -- 1.57855 1.59122 1.63284 1.67231 1.72436 Alpha virt. eigenvalues -- 1.75137 1.79908 1.82251 1.83009 1.84071 Alpha virt. eigenvalues -- 1.85861 1.86314 1.87508 1.92785 1.94176 Alpha virt. eigenvalues -- 1.96897 1.98044 2.00232 2.03710 2.04645 Alpha virt. eigenvalues -- 2.05670 2.07021 2.08068 2.08741 2.11309 Alpha virt. eigenvalues -- 2.13887 2.15786 2.17558 2.19444 2.20242 Alpha virt. eigenvalues -- 2.21994 2.22006 2.25073 2.27778 2.29554 Alpha virt. eigenvalues -- 2.30899 2.31322 2.34181 2.38594 2.39964 Alpha virt. eigenvalues -- 2.41907 2.43185 2.45005 2.45086 2.46232 Alpha virt. eigenvalues -- 2.48175 2.49650 2.50635 2.51309 2.53846 Alpha virt. eigenvalues -- 2.58632 2.59522 2.60983 2.63626 2.66895 Alpha virt. eigenvalues -- 2.68372 2.70690 2.75623 2.77767 2.79467 Alpha virt. eigenvalues -- 2.80523 2.82652 2.86163 2.86582 2.92420 Alpha virt. eigenvalues -- 2.93837 2.97709 3.00881 3.03263 3.07088 Alpha virt. eigenvalues -- 3.08047 3.10733 3.16963 3.23871 3.25827 Alpha virt. eigenvalues -- 3.31319 3.34095 3.35573 3.38534 3.40420 Alpha virt. eigenvalues -- 3.42542 3.44828 3.46007 3.47749 3.48787 Alpha virt. eigenvalues -- 3.52936 3.53951 3.54524 3.56659 3.58229 Alpha virt. eigenvalues -- 3.61126 3.62951 3.64589 3.65011 3.67684 Alpha virt. eigenvalues -- 3.70534 3.71493 3.74508 3.76491 3.77113 Alpha virt. eigenvalues -- 3.77619 3.83374 3.88680 3.92758 3.95112 Alpha virt. eigenvalues -- 4.06888 4.16319 4.27891 4.32122 4.33016 Alpha virt. eigenvalues -- 4.34010 4.35749 4.38958 4.40932 4.47011 Alpha virt. eigenvalues -- 4.48842 4.61550 4.73272 5.23645 5.25680 Alpha virt. eigenvalues -- 5.41903 5.44683 5.94111 6.23612 6.40615 Alpha virt. eigenvalues -- 6.41133 6.44866 6.48607 6.51798 6.94417 Alpha virt. eigenvalues -- 6.95173 7.02816 7.03572 7.17443 7.18790 Alpha virt. eigenvalues -- 7.27821 7.33209 7.40309 7.44333 7.52429 Alpha virt. eigenvalues -- 7.76237 7.78074 7.88526 24.00646 24.02039 Alpha virt. eigenvalues -- 24.10269 24.14230 24.17554 24.26788 48.20408 Alpha virt. eigenvalues -- 50.15088 50.17626 289.97637 289.99397 290.09705 Alpha virt. eigenvalues -- 1021.01511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.863362 0.165831 -0.103461 -0.005154 0.001502 -0.000648 2 O 0.165831 8.405625 0.305092 -0.107719 -0.000073 -0.000874 3 C -0.103461 0.305092 4.966821 -0.129094 -0.031678 -0.024384 4 C -0.005154 -0.107719 -0.129094 5.610672 0.394252 0.386935 5 H 0.001502 -0.000073 -0.031678 0.394252 0.595708 -0.032221 6 H -0.000648 -0.000874 -0.024384 0.386935 -0.032221 0.595816 7 H -0.001943 0.005541 -0.086052 0.469317 -0.032835 -0.037123 8 O 0.033299 -0.086689 0.460461 -0.039214 0.000633 0.005175 9 C -0.461547 -0.083196 0.022218 -0.082622 -0.000520 0.005147 10 C 0.092465 -0.018493 0.013476 0.008788 0.000145 -0.000247 11 C -0.155337 -0.003475 0.009154 0.001290 0.000008 -0.000191 12 H 0.005051 0.000011 -0.000057 0.000014 0.000000 -0.000000 13 H -0.005869 -0.000097 0.000161 0.000088 -0.000000 0.000000 14 H -0.001840 -0.000196 0.000522 -0.000453 0.000000 -0.000005 15 H -0.000163 -0.001186 0.002140 0.002756 -0.000001 -0.000058 16 H -0.024610 -0.000056 -0.000437 -0.000477 0.000000 -0.000000 17 H 0.023841 0.004976 0.000741 0.000718 -0.000000 -0.000002 18 H -0.084473 -0.019972 0.009599 -0.002123 0.000001 -0.000125 19 H 0.415286 -0.034575 0.002654 0.004098 -0.000042 -0.000042 20 H 0.440467 -0.052033 0.006396 0.000260 -0.000033 -0.000062 21 Br 0.120728 0.025293 -0.007704 0.002563 -0.000069 0.000049 7 8 9 10 11 12 1 C -0.001943 0.033299 -0.461547 0.092465 -0.155337 0.005051 2 O 0.005541 -0.086689 -0.083196 -0.018493 -0.003475 0.000011 3 C -0.086052 0.460461 0.022218 0.013476 0.009154 -0.000057 4 C 0.469317 -0.039214 -0.082622 0.008788 0.001290 0.000014 5 H -0.032835 0.000633 -0.000520 0.000145 0.000008 0.000000 6 H -0.037123 0.005175 0.005147 -0.000247 -0.000191 -0.000000 7 H 0.581721 -0.006786 0.000607 -0.000208 0.000066 -0.000000 8 O -0.006786 8.294680 -0.095880 0.008153 -0.000245 0.000001 9 C 0.000607 -0.095880 5.884781 -0.045697 0.139454 0.016369 10 C -0.000208 0.008153 -0.045697 5.382006 0.025053 -0.026459 11 C 0.000066 -0.000245 0.139454 0.025053 5.343384 0.377925 12 H -0.000000 0.000001 0.016369 -0.026459 0.377925 0.611965 13 H -0.000000 0.000002 -0.004273 -0.065215 0.442869 -0.032240 14 H 0.000000 0.000018 -0.018113 -0.055195 0.442029 -0.033114 15 H 0.000002 0.000236 -0.091245 0.461114 -0.041173 -0.006038 16 H 0.000000 -0.000008 -0.042211 0.437441 -0.030219 -0.005835 17 H -0.000003 0.000646 0.317798 0.003641 -0.021000 -0.000291 18 H 0.000048 0.004201 0.497250 -0.068813 -0.001381 -0.000275 19 H 0.000088 0.002393 -0.015065 0.000357 0.000486 0.000006 20 H 0.000038 0.001475 -0.048536 -0.005276 0.002349 -0.000044 21 Br -0.000057 0.004731 -0.047515 -0.026226 -0.004513 0.000011 13 14 15 16 17 18 1 C -0.005869 -0.001840 -0.000163 -0.024610 0.023841 -0.084473 2 O -0.000097 -0.000196 -0.001186 -0.000056 0.004976 -0.019972 3 C 0.000161 0.000522 0.002140 -0.000437 0.000741 0.009599 4 C 0.000088 -0.000453 0.002756 -0.000477 0.000718 -0.002123 5 H -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000001 6 H 0.000000 -0.000005 -0.000058 -0.000000 -0.000002 -0.000125 7 H -0.000000 0.000000 0.000002 0.000000 -0.000003 0.000048 8 O 0.000002 0.000018 0.000236 -0.000008 0.000646 0.004201 9 C -0.004273 -0.018113 -0.091245 -0.042211 0.317798 0.497250 10 C -0.065215 -0.055195 0.461114 0.437441 0.003641 -0.068813 11 C 0.442869 0.442029 -0.041173 -0.030219 -0.021000 -0.001381 12 H -0.032240 -0.033114 -0.006038 -0.005835 -0.000291 -0.000275 13 H 0.589344 -0.038660 0.008259 -0.006690 0.004262 -0.000270 14 H -0.038660 0.594605 -0.006950 0.007859 0.000135 0.004414 15 H 0.008259 -0.006950 0.600198 -0.041103 0.008785 -0.006884 16 H -0.006690 0.007859 -0.041103 0.577348 -0.006719 0.008029 17 H 0.004262 0.000135 0.008785 -0.006719 0.597269 -0.038975 18 H -0.000270 0.004414 -0.006884 0.008029 -0.038975 0.567695 19 H 0.000013 0.000006 0.000145 0.000091 -0.002388 -0.003408 20 H 0.000049 0.000057 0.002887 0.001192 0.005235 0.002525 21 Br 0.000598 -0.000038 0.001117 0.008120 -0.011626 0.008587 19 20 21 1 C 0.415286 0.440467 0.120728 2 O -0.034575 -0.052033 0.025293 3 C 0.002654 0.006396 -0.007704 4 C 0.004098 0.000260 0.002563 5 H -0.000042 -0.000033 -0.000069 6 H -0.000042 -0.000062 0.000049 7 H 0.000088 0.000038 -0.000057 8 O 0.002393 0.001475 0.004731 9 C -0.015065 -0.048536 -0.047515 10 C 0.000357 -0.005276 -0.026226 11 C 0.000486 0.002349 -0.004513 12 H 0.000006 -0.000044 0.000011 13 H 0.000013 0.000049 0.000598 14 H 0.000006 0.000057 -0.000038 15 H 0.000145 0.002887 0.001117 16 H 0.000091 0.001192 0.008120 17 H -0.002388 0.005235 -0.011626 18 H -0.003408 0.002525 0.008587 19 H 0.466123 -0.020701 -0.033350 20 H -0.020701 0.540874 -0.040185 21 Br -0.033350 -0.040185 35.630559 Mulliken charges: 1 1 C -0.316789 2 O -0.503736 3 C 0.583430 4 C -0.514893 5 H 0.105224 6 H 0.102859 7 H 0.107578 8 O -0.587281 9 C 0.152794 10 C -0.120809 11 C -0.526533 12 H 0.093001 13 H 0.107668 14 H 0.104918 15 H 0.107162 16 H 0.118283 17 H 0.112956 18 H 0.124350 19 H 0.217824 20 H 0.163068 21 Br -0.631073 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064103 2 O -0.503736 3 C 0.583430 4 C -0.199232 8 O -0.587281 9 C 0.390099 10 C 0.104636 11 C -0.220946 21 Br -0.631073 APT charges: 1 1 C 1.216084 2 O -1.298704 3 C 1.221902 4 C -0.075423 5 H -0.028394 6 H -0.020866 7 H -0.064073 8 O -0.873013 9 C -0.004498 10 C 0.093907 11 C 0.096399 12 H -0.058832 13 H -0.033480 14 H -0.036220 15 H -0.031157 16 H -0.016324 17 H -0.027779 18 H -0.036473 19 H -0.013495 20 H -0.049625 21 Br -0.959935 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.152963 2 O -1.298704 3 C 1.221902 4 C -0.188755 8 O -0.873013 9 C -0.068750 10 C 0.046426 11 C -0.032133 21 Br -0.959935 Electronic spatial extent (au): = 3014.9237 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1143 Y= 4.4856 Z= -1.0569 Tot= 4.6098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.7309 YY= -84.0408 ZZ= -79.1237 XY= -1.6115 XZ= -4.1479 YZ= 3.9277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7657 YY= 6.9243 ZZ= 11.8414 XY= -1.6115 XZ= -4.1479 YZ= 3.9277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.4179 YYY= -38.2346 ZZZ= -4.8411 XYY= -13.6860 XXY= 24.5436 XXZ= -8.6245 XZZ= -30.1687 YZZ= -6.2906 YYZ= -7.5698 XYZ= 12.8501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2776.5161 YYYY= -1291.3179 ZZZZ= -239.8227 XXXY= 69.4856 XXXZ= -16.0542 YYYX= 76.5048 YYYZ= -6.9939 ZZZX= -2.9754 ZZZY= 5.0842 XXYY= -660.3059 XXZZ= -493.3706 YYZZ= -246.1952 XXYZ= 30.4112 YYXZ= -11.9938 ZZXY= 29.2264 N-N= 6.531670230778D+02 E-N=-8.379250462098D+03 KE= 2.956235794400D+03 Exact polarizability: 193.863 9.861 121.291 -3.134 -3.074 102.851 Approx polarizability: 255.915 22.409 160.592 -6.510 -10.211 161.917 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -329.3039 -1.6488 -0.0062 0.0058 0.0071 0.5261 Low frequencies --- 2.6064 18.4177 22.3606 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 283.1131145 199.0038395 24.1241324 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 -- -329.3039 18.4147 22.3537 Red. masses -- 8.6652 4.1455 1.2437 Frc consts -- 0.5536 0.0008 0.0004 IR Inten -- 911.8252 2.0665 0.0243 Atom AN X Y Z X Y Z X Y Z 1 6 0.71 0.15 -0.11 -0.03 -0.06 -0.05 -0.01 -0.02 -0.01 2 8 -0.19 -0.02 0.08 -0.03 -0.12 -0.12 -0.01 -0.04 -0.03 3 6 -0.07 -0.02 0.05 -0.01 0.08 0.00 -0.00 0.01 -0.00 4 6 -0.11 0.04 -0.05 -0.02 0.00 -0.04 -0.00 0.07 0.02 5 1 -0.12 0.03 -0.04 0.03 -0.36 0.22 -0.08 0.55 -0.32 6 1 -0.14 0.05 -0.06 -0.09 -0.10 -0.46 0.09 0.20 0.56 7 1 -0.10 0.07 -0.05 0.01 0.37 0.10 -0.02 -0.39 -0.17 8 8 0.00 -0.01 0.03 0.02 0.31 0.15 0.00 0.04 0.02 9 6 0.17 0.04 -0.02 0.03 -0.08 0.01 0.01 -0.02 -0.01 10 6 0.04 0.01 -0.01 0.08 -0.03 0.05 0.04 -0.01 -0.00 11 6 -0.02 -0.00 0.00 0.16 -0.05 0.11 0.06 -0.01 -0.00 12 1 -0.07 -0.02 0.01 0.19 -0.01 0.14 0.08 -0.01 -0.00 13 1 -0.00 -0.04 0.01 0.16 -0.04 0.11 0.06 0.00 -0.00 14 1 -0.02 0.04 -0.01 0.18 -0.11 0.11 0.07 -0.03 -0.00 15 1 0.00 0.08 -0.04 0.08 -0.03 0.05 0.04 -0.03 -0.00 16 1 0.05 -0.08 0.04 0.06 0.04 0.05 0.03 0.01 -0.01 17 1 0.02 -0.26 -0.19 0.03 -0.09 0.00 0.00 -0.01 -0.01 18 1 -0.00 0.30 0.23 0.04 -0.15 0.02 0.01 -0.04 0.00 19 1 0.13 -0.01 -0.03 -0.03 -0.09 -0.08 -0.01 -0.03 -0.02 20 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.05 -0.02 -0.02 -0.01 21 35 -0.07 -0.03 -0.00 -0.04 -0.01 -0.02 -0.02 -0.00 0.00 4 5 6 A A A Frequencies -- 39.1690 53.1941 72.4380 Red. masses -- 3.2574 3.3890 5.1192 Frc consts -- 0.0029 0.0057 0.0158 IR Inten -- 1.1407 0.7107 5.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.03 -0.07 -0.06 -0.02 -0.08 0.16 2 8 -0.05 0.09 0.05 0.03 -0.13 -0.09 -0.01 -0.02 0.16 3 6 -0.03 0.04 -0.01 0.04 -0.03 -0.01 0.12 -0.00 0.03 4 6 -0.02 0.19 0.05 0.08 0.21 0.15 0.05 0.07 -0.20 5 1 0.12 0.00 0.20 0.32 0.08 0.28 -0.07 0.06 -0.21 6 1 -0.17 0.16 -0.17 -0.10 0.21 0.01 -0.05 0.07 -0.25 7 1 -0.01 0.46 0.16 0.05 0.47 0.30 0.19 0.10 -0.30 8 8 -0.02 -0.12 -0.10 0.02 -0.09 -0.06 0.31 -0.02 0.06 9 6 -0.05 -0.01 0.02 0.08 -0.07 -0.06 -0.04 -0.05 0.10 10 6 0.15 0.02 -0.03 -0.07 -0.08 -0.01 0.07 -0.09 -0.01 11 6 0.23 0.04 -0.06 -0.07 -0.10 0.02 -0.10 -0.08 -0.08 12 1 0.37 0.06 -0.10 -0.19 -0.11 0.05 0.01 -0.11 -0.16 13 1 0.15 0.14 -0.13 0.01 -0.14 0.09 -0.24 -0.07 -0.22 14 1 0.22 -0.05 0.01 -0.04 -0.05 -0.08 -0.19 -0.03 0.09 15 1 0.24 -0.07 0.04 -0.16 -0.04 -0.09 0.20 -0.10 0.11 16 1 0.17 0.11 -0.12 -0.11 -0.13 0.09 0.15 -0.15 -0.14 17 1 -0.16 0.03 -0.07 0.19 -0.08 0.04 -0.12 0.00 0.03 18 1 -0.09 -0.07 0.15 0.13 -0.04 -0.18 -0.08 -0.06 0.17 19 1 -0.03 -0.01 0.02 0.01 -0.09 -0.07 -0.06 -0.07 0.20 20 1 -0.04 -0.01 0.03 -0.00 -0.07 -0.06 0.05 -0.12 0.16 21 35 -0.03 -0.04 0.01 -0.03 0.07 0.02 -0.07 0.05 -0.04 7 8 9 A A A Frequencies -- 87.9424 141.5222 160.2936 Red. masses -- 1.8238 6.9063 6.5685 Frc consts -- 0.0083 0.0815 0.0994 IR Inten -- 0.3579 7.7137 6.7802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.03 -0.15 0.08 0.11 -0.08 -0.03 2 8 -0.00 -0.00 -0.05 -0.19 0.09 0.05 0.21 0.36 0.00 3 6 -0.02 0.00 -0.02 -0.18 0.05 0.00 0.09 0.14 -0.03 4 6 -0.01 -0.01 0.03 -0.21 0.05 -0.06 0.14 -0.14 0.07 5 1 0.02 -0.01 0.03 -0.26 0.04 -0.06 0.06 -0.15 0.06 6 1 0.01 -0.01 0.03 -0.23 0.04 -0.09 0.40 -0.19 0.12 7 1 -0.04 -0.01 0.05 -0.17 0.05 -0.10 0.00 -0.32 0.11 8 8 -0.06 0.01 -0.02 -0.17 0.03 -0.01 -0.08 0.09 -0.10 9 6 0.02 -0.02 -0.02 -0.00 -0.16 0.12 0.03 -0.13 0.02 10 6 0.18 0.02 -0.04 -0.01 -0.24 0.04 0.01 -0.17 0.00 11 6 -0.14 -0.05 0.03 0.03 -0.17 -0.10 0.04 -0.15 -0.04 12 1 0.05 -0.00 0.01 -0.01 -0.25 -0.17 -0.03 -0.18 -0.05 13 1 -0.40 -0.17 -0.23 0.08 -0.08 -0.05 0.10 -0.13 0.02 14 1 -0.31 -0.02 0.38 0.06 -0.12 -0.19 0.07 -0.11 -0.13 15 1 0.39 0.14 0.16 -0.03 -0.33 0.02 -0.01 -0.20 -0.02 16 1 0.33 -0.02 -0.31 -0.03 -0.28 0.10 -0.01 -0.19 0.04 17 1 -0.08 0.01 -0.10 -0.03 -0.16 0.09 0.01 -0.18 -0.00 18 1 -0.02 -0.08 0.10 -0.02 -0.12 0.13 0.00 -0.09 0.06 19 1 0.01 -0.02 -0.05 0.05 -0.16 0.04 0.16 -0.10 -0.08 20 1 -0.02 0.00 -0.03 0.01 -0.10 0.08 0.09 -0.03 -0.04 21 35 0.01 0.01 0.02 0.13 0.09 -0.02 -0.10 0.01 0.02 10 11 12 A A A Frequencies -- 192.5297 235.9969 297.4001 Red. masses -- 3.9755 1.1467 2.2985 Frc consts -- 0.0868 0.0376 0.1198 IR Inten -- 7.6099 4.8424 1.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.24 0.03 0.01 0.00 0.02 -0.05 0.22 2 8 0.02 -0.07 -0.16 0.01 -0.01 -0.02 -0.01 0.02 -0.01 3 6 -0.01 -0.01 -0.09 0.01 -0.00 -0.01 -0.02 0.02 -0.02 4 6 0.04 -0.00 0.05 0.01 -0.00 0.01 -0.02 0.01 -0.00 5 1 0.14 -0.00 0.06 0.03 -0.00 0.01 -0.01 0.00 -0.00 6 1 0.05 0.00 0.07 0.02 -0.00 0.01 -0.01 0.00 -0.00 7 1 -0.04 0.01 0.12 -0.00 -0.01 0.02 -0.02 0.00 -0.00 8 8 -0.07 0.04 -0.07 -0.00 0.00 -0.01 -0.04 0.01 -0.02 9 6 0.11 0.06 0.24 -0.02 -0.00 0.01 0.07 0.09 -0.09 10 6 0.06 -0.03 0.14 -0.09 -0.02 0.03 -0.01 0.02 -0.13 11 6 -0.06 0.10 -0.12 0.02 0.01 -0.01 0.03 -0.09 0.09 12 1 -0.16 -0.10 -0.30 0.59 0.11 -0.13 0.08 0.08 0.26 13 1 -0.04 0.20 -0.10 -0.34 0.25 -0.34 0.02 -0.24 0.08 14 1 -0.08 0.32 -0.22 -0.08 -0.30 0.40 0.04 -0.25 0.17 15 1 0.06 -0.11 0.14 -0.14 -0.07 -0.03 -0.06 0.09 -0.17 16 1 0.09 -0.16 0.17 -0.13 -0.01 0.10 -0.04 0.03 -0.07 17 1 0.15 0.10 0.28 0.03 -0.04 0.05 0.17 0.26 0.02 18 1 0.14 0.05 0.17 -0.01 0.05 -0.03 0.12 0.17 -0.23 19 1 0.05 0.04 0.22 0.02 0.00 -0.00 0.04 0.11 0.46 20 1 -0.02 0.07 0.24 0.01 0.01 0.00 0.08 -0.33 0.25 21 35 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 322.3562 454.3492 458.1745 Red. masses -- 2.2441 3.2141 2.7558 Frc consts -- 0.1374 0.3909 0.3408 IR Inten -- 37.4548 3.6777 3.8859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.07 0.04 0.00 0.01 -0.06 0.25 -0.03 2 8 -0.01 0.06 0.08 0.24 -0.02 -0.03 0.01 -0.02 -0.01 3 6 -0.02 0.02 0.05 0.05 -0.08 0.11 -0.00 -0.02 0.00 4 6 -0.05 0.02 -0.04 -0.04 0.10 -0.14 -0.00 0.00 -0.00 5 1 -0.14 0.02 -0.05 -0.23 0.16 -0.21 0.02 0.01 -0.00 6 1 -0.09 0.02 -0.07 -0.44 0.16 -0.24 -0.03 0.01 0.00 7 1 0.03 0.03 -0.10 0.37 0.28 -0.42 0.01 0.02 -0.00 8 8 -0.01 -0.02 0.03 -0.20 -0.03 0.09 0.01 -0.01 0.01 9 6 0.25 0.01 -0.02 -0.03 -0.01 0.00 -0.00 0.13 0.11 10 6 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 -0.10 -0.07 11 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.04 -0.20 -0.01 12 1 0.06 -0.02 -0.11 -0.00 0.00 -0.00 0.04 -0.06 0.15 13 1 -0.12 0.07 -0.11 0.01 0.01 0.01 0.08 -0.33 0.02 14 1 -0.08 0.05 0.07 0.01 0.00 -0.01 0.07 -0.34 0.02 15 1 -0.07 0.03 -0.06 0.01 -0.00 0.02 0.04 -0.18 -0.05 16 1 0.01 -0.10 0.16 0.00 0.01 -0.02 0.02 -0.19 -0.05 17 1 0.52 0.11 0.23 -0.08 -0.04 -0.04 -0.02 0.19 0.11 18 1 0.43 -0.09 -0.39 -0.07 0.01 0.07 0.00 0.18 0.08 19 1 -0.09 -0.06 -0.16 0.10 0.03 0.03 -0.07 0.09 -0.28 20 1 -0.07 0.09 -0.09 0.13 -0.00 0.01 -0.14 0.55 -0.06 21 35 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 617.7856 641.0209 738.8358 Red. masses -- 2.7067 4.7054 1.1029 Frc consts -- 0.6086 1.1392 0.3547 IR Inten -- 8.4392 29.7570 21.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.00 2 8 0.04 -0.06 -0.12 -0.15 -0.15 0.15 0.00 0.00 -0.00 3 6 0.01 0.25 0.16 0.09 0.16 0.09 -0.00 -0.00 -0.00 4 6 -0.11 0.02 0.06 0.33 0.04 -0.10 0.00 -0.00 -0.00 5 1 -0.75 -0.18 0.10 -0.02 -0.09 -0.06 0.00 0.00 -0.00 6 1 0.30 -0.15 -0.20 0.62 -0.06 -0.24 -0.00 0.00 0.00 7 1 -0.03 -0.27 -0.15 0.39 -0.13 -0.22 0.00 0.00 -0.00 8 8 0.07 -0.11 -0.04 -0.22 0.01 -0.09 0.00 -0.00 0.00 9 6 -0.00 0.01 0.01 0.00 0.01 0.01 0.06 0.02 -0.01 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.01 -0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.07 -0.02 0.02 13 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.09 -0.19 -0.11 14 1 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.11 0.14 0.15 15 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.34 -0.06 -0.38 16 1 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.17 -0.05 0.48 17 1 -0.02 -0.00 -0.01 0.00 0.02 0.00 -0.28 0.03 -0.30 18 1 -0.02 0.02 0.03 0.01 0.01 -0.00 -0.11 -0.10 0.39 19 1 0.05 0.01 -0.00 -0.15 -0.05 -0.03 -0.04 -0.00 0.01 20 1 -0.01 -0.00 0.01 -0.06 0.04 -0.01 -0.04 -0.03 0.00 21 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 832.4747 863.5525 888.7581 Red. masses -- 1.9200 1.2299 1.9835 Frc consts -- 0.7840 0.5404 0.9231 IR Inten -- 2.3538 12.9249 8.0883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.03 -0.04 -0.01 0.00 0.00 0.00 -0.01 2 8 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.05 -0.07 0.10 3 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.13 0.01 -0.05 4 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.13 -0.01 0.05 5 1 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.16 -0.01 0.04 6 1 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.01 0.04 7 1 -0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.15 -0.02 0.06 8 8 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.08 -0.11 9 6 -0.04 0.04 -0.14 0.11 0.03 -0.02 0.02 -0.00 0.02 10 6 0.04 -0.04 0.16 -0.04 -0.01 0.01 -0.01 0.00 -0.02 11 6 0.03 -0.12 0.01 -0.06 -0.01 0.01 -0.01 0.01 -0.01 12 1 0.02 -0.43 -0.34 0.20 0.04 -0.04 0.02 0.08 0.06 13 1 -0.06 0.14 -0.06 0.12 0.39 0.19 0.03 0.01 0.03 14 1 -0.02 0.15 -0.07 0.18 -0.33 -0.25 0.03 -0.08 -0.02 15 1 0.01 0.04 0.14 0.04 0.33 0.10 -0.00 0.02 -0.01 16 1 0.03 0.04 0.12 0.12 -0.31 -0.13 0.02 -0.07 -0.02 17 1 0.00 -0.08 -0.11 -0.20 -0.04 -0.29 -0.03 -0.03 -0.03 18 1 -0.02 -0.06 -0.12 -0.07 0.00 0.36 0.00 -0.03 0.07 19 1 -0.17 0.38 0.41 -0.07 -0.01 0.02 -0.61 -0.15 0.09 20 1 0.20 -0.32 0.01 -0.12 -0.07 0.01 0.62 0.11 -0.06 21 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 919.9599 973.4090 1006.9771 Red. masses -- 1.6346 1.2777 1.3041 Frc consts -- 0.8151 0.7133 0.7791 IR Inten -- 8.4520 3.1706 54.3955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.03 0.09 -0.04 0.01 0.01 0.00 2 8 0.03 -0.06 0.10 -0.00 -0.01 0.01 -0.04 0.03 -0.02 3 6 0.11 0.01 -0.04 0.01 0.00 -0.00 0.03 -0.00 0.00 4 6 -0.08 -0.01 0.04 -0.00 -0.00 0.01 0.04 -0.07 0.11 5 1 -0.12 0.00 0.02 -0.02 -0.00 0.00 -0.23 0.12 -0.07 6 1 -0.15 -0.00 0.03 -0.01 -0.00 -0.00 -0.45 0.00 -0.03 7 1 -0.08 -0.00 0.03 0.01 -0.00 -0.00 0.52 0.11 -0.24 8 8 -0.02 0.06 -0.08 -0.00 0.00 -0.01 0.02 0.02 -0.04 9 6 -0.00 0.01 -0.03 0.01 -0.04 0.01 0.00 -0.00 -0.00 10 6 0.00 0.00 0.02 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 11 6 0.00 -0.03 0.01 -0.02 0.09 -0.04 0.01 0.00 0.00 12 1 0.02 -0.13 -0.11 -0.02 0.39 0.31 -0.02 -0.01 -0.00 13 1 -0.02 0.08 -0.00 0.08 -0.17 0.05 -0.01 -0.03 -0.02 14 1 0.00 0.04 -0.04 0.01 -0.17 0.07 -0.02 0.05 0.03 15 1 -0.02 0.08 0.01 0.06 -0.27 0.02 0.03 -0.05 0.03 16 1 -0.00 0.04 0.01 0.05 -0.25 0.02 -0.01 0.05 -0.04 17 1 -0.03 0.08 -0.04 0.05 -0.27 0.03 0.01 -0.08 0.00 18 1 -0.02 0.00 -0.00 0.06 -0.26 0.02 -0.01 0.07 -0.01 19 1 0.72 0.14 -0.16 0.16 0.38 0.28 -0.36 -0.10 0.04 20 1 -0.53 0.01 0.05 -0.06 -0.34 0.01 -0.41 -0.11 0.04 21 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 -- 1023.2380 1027.1797 1051.5098 Red. masses -- 2.6480 1.2273 1.8890 Frc consts -- 1.6335 0.7630 1.2306 IR Inten -- 11.6152 32.2465 1.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.11 -0.01 0.01 0.02 -0.00 -0.01 -0.01 2 8 -0.03 0.00 -0.00 -0.05 0.00 -0.01 -0.00 -0.03 -0.02 3 6 -0.01 0.01 -0.00 -0.03 0.01 -0.01 0.03 0.18 0.12 4 6 0.02 -0.03 0.03 0.04 -0.04 0.06 -0.03 -0.14 -0.09 5 1 -0.05 0.04 -0.03 -0.11 0.07 -0.04 0.63 0.16 -0.18 6 1 -0.14 0.00 -0.01 -0.22 0.00 -0.03 -0.45 0.09 0.33 7 1 0.17 0.04 -0.08 0.31 0.06 -0.14 -0.12 0.28 0.18 8 8 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.04 -0.02 9 6 0.00 0.11 0.12 -0.01 -0.02 -0.02 -0.00 0.02 -0.00 10 6 -0.02 0.21 0.10 0.03 -0.05 -0.03 0.00 -0.02 0.00 11 6 -0.00 -0.13 -0.15 -0.02 0.03 0.04 0.00 0.01 0.01 12 1 0.00 0.08 0.10 0.05 -0.01 -0.03 -0.00 0.01 0.01 13 1 0.08 -0.37 -0.08 0.00 0.17 0.06 -0.00 0.01 0.01 14 1 0.04 -0.38 -0.07 0.02 0.02 -0.04 -0.01 0.02 0.02 15 1 -0.01 0.14 0.11 -0.05 0.05 -0.09 0.02 -0.06 0.01 16 1 -0.00 0.14 0.11 0.01 -0.14 0.05 0.01 -0.04 -0.00 17 1 0.00 0.03 0.12 -0.03 0.17 -0.02 -0.01 0.03 -0.01 18 1 0.04 0.01 0.10 0.02 -0.15 -0.03 -0.01 0.07 -0.00 19 1 0.32 0.10 0.06 0.45 0.12 -0.08 0.00 -0.00 0.00 20 1 0.36 -0.35 -0.12 0.60 0.28 -0.04 0.02 -0.04 -0.01 21 35 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1061.6298 1114.5502 1165.3212 Red. masses -- 2.2466 1.4090 2.1044 Frc consts -- 1.4918 1.0312 1.6837 IR Inten -- 15.9106 95.4464 0.9829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 -0.11 0.06 -0.01 -0.02 -0.01 0.03 -0.10 2 8 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.03 -0.02 0.02 -0.01 0.01 0.01 0.00 0.00 4 6 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 5 1 -0.09 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.00 0.00 6 1 0.07 -0.01 -0.05 0.01 0.00 0.01 -0.00 0.00 0.00 7 1 0.01 -0.04 -0.02 -0.04 -0.01 0.02 -0.01 -0.00 0.00 8 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.02 0.21 0.02 -0.12 0.02 0.02 0.02 -0.02 0.20 10 6 0.02 -0.17 0.02 0.10 0.01 0.01 -0.03 0.02 -0.19 11 6 0.01 0.08 0.07 -0.07 -0.01 0.00 0.02 -0.03 0.11 12 1 -0.03 0.02 0.03 0.13 0.07 0.01 0.04 -0.32 -0.24 13 1 -0.03 0.08 0.03 0.07 0.18 0.13 -0.12 0.32 -0.02 14 1 -0.04 0.19 0.10 0.08 -0.22 -0.14 -0.00 0.30 -0.07 15 1 0.13 -0.38 0.11 -0.14 0.10 -0.20 -0.07 0.16 -0.22 16 1 0.06 -0.26 -0.00 0.03 -0.25 0.29 -0.08 0.14 -0.15 17 1 -0.11 0.33 -0.05 0.02 0.49 0.18 0.03 -0.07 0.20 18 1 -0.09 0.55 -0.02 0.10 -0.37 -0.25 0.10 -0.16 0.10 19 1 0.06 -0.04 -0.02 -0.19 -0.08 0.01 0.02 0.24 0.21 20 1 0.08 -0.34 -0.11 -0.23 -0.12 0.00 0.04 -0.45 -0.05 21 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 -- 1261.8454 1323.5253 1327.3449 Red. masses -- 1.3094 1.2671 1.1978 Frc consts -- 1.2284 1.3078 1.2434 IR Inten -- 24.2784 9.7569 27.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.01 -0.02 0.02 -0.03 0.01 0.02 -0.02 2 8 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 3 6 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.03 0.01 6 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.02 0.02 7 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.06 -0.02 0.04 8 8 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 9 6 -0.01 -0.01 0.00 -0.02 -0.09 0.03 0.06 -0.05 0.01 10 6 0.12 0.02 -0.02 0.04 -0.08 0.03 -0.01 -0.06 0.03 11 6 -0.10 -0.02 0.02 0.02 0.02 -0.05 -0.05 0.00 -0.02 12 1 0.19 0.04 -0.03 -0.05 0.14 0.11 0.03 0.11 0.06 13 1 0.07 0.22 0.18 0.06 -0.10 -0.01 0.06 0.07 0.09 14 1 0.08 -0.20 -0.20 -0.05 0.02 0.12 -0.01 -0.11 -0.02 15 1 -0.05 -0.30 -0.21 -0.19 0.71 -0.11 0.03 -0.19 0.05 16 1 -0.08 0.30 0.22 0.02 0.01 0.00 -0.14 0.71 -0.14 17 1 0.12 -0.44 0.07 0.00 0.15 0.07 -0.14 0.52 -0.11 18 1 -0.10 0.51 -0.08 -0.11 0.52 -0.09 0.03 -0.09 0.10 19 1 0.04 0.02 -0.00 -0.00 0.14 0.13 -0.02 0.09 0.08 20 1 0.02 0.02 0.00 -0.01 -0.05 -0.02 0.01 -0.03 -0.01 21 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 -- 1341.2761 1367.3875 1396.6359 Red. masses -- 1.9216 2.4299 1.5730 Frc consts -- 2.0368 2.6768 1.8078 IR Inten -- 147.5269 288.0580 3.5642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 2 8 -0.09 0.05 -0.07 -0.10 0.06 -0.07 0.00 -0.00 0.00 3 6 0.20 -0.03 -0.00 0.25 -0.03 0.00 -0.00 0.00 -0.00 4 6 0.09 0.02 -0.05 -0.17 0.00 0.05 0.00 -0.00 -0.00 5 1 -0.48 -0.20 0.05 0.55 0.16 0.02 -0.01 0.00 -0.00 6 1 -0.45 0.17 0.17 0.49 -0.20 -0.17 -0.01 0.00 -0.00 7 1 -0.43 -0.12 0.33 0.31 0.03 -0.34 -0.00 0.00 0.01 8 8 -0.03 -0.04 0.07 -0.04 -0.04 0.07 -0.00 -0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 0.01 10 6 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.14 0.01 11 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.01 12 1 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.03 -0.09 13 1 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.06 -0.17 0.04 14 1 -0.00 0.03 0.01 -0.01 0.01 0.01 0.03 -0.17 0.04 15 1 -0.02 0.09 -0.02 -0.01 0.05 -0.01 -0.13 0.43 -0.09 16 1 0.03 -0.16 0.04 0.00 -0.03 0.02 -0.07 0.42 -0.10 17 1 0.02 -0.16 0.01 -0.02 -0.08 -0.03 0.01 -0.50 -0.03 18 1 -0.01 0.11 -0.05 0.01 0.06 -0.05 0.14 -0.41 -0.07 19 1 0.03 0.00 -0.01 0.03 0.01 -0.00 0.01 -0.12 -0.12 20 1 0.06 0.03 -0.00 0.06 0.02 -0.00 0.01 -0.00 0.01 21 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 -- 1404.0185 1459.3563 1466.6200 Red. masses -- 1.2370 1.0860 1.0725 Frc consts -- 1.4367 1.3627 1.3591 IR Inten -- 1.6196 16.7514 26.4845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 3 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.02 0.03 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.05 5 1 -0.00 -0.00 -0.00 0.01 0.05 -0.03 0.07 -0.56 0.39 6 1 -0.00 0.00 0.00 -0.01 -0.02 -0.07 -0.01 0.18 0.57 7 1 -0.00 0.00 0.00 -0.02 -0.02 0.02 0.25 -0.05 -0.29 8 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 9 6 -0.01 0.04 -0.00 -0.02 0.02 -0.07 -0.00 -0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 11 6 0.01 -0.12 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.01 0.35 0.43 0.00 0.03 0.03 0.00 0.00 0.00 13 1 0.12 0.53 0.10 -0.01 0.02 -0.01 0.00 -0.00 0.00 14 1 -0.27 0.46 0.17 -0.01 0.03 -0.01 -0.00 0.00 0.00 15 1 -0.01 0.04 0.00 -0.07 0.03 -0.07 -0.01 0.01 -0.01 16 1 -0.01 0.05 0.00 0.03 0.04 -0.09 0.00 0.01 -0.01 17 1 -0.02 -0.14 -0.03 0.53 0.09 0.45 0.05 0.01 0.04 18 1 0.05 -0.12 -0.05 -0.30 -0.07 0.61 -0.03 -0.00 0.06 19 1 0.00 -0.05 -0.05 -0.01 -0.03 -0.04 0.01 -0.04 -0.07 20 1 0.00 0.00 0.01 0.02 -0.05 -0.00 0.03 -0.07 0.01 21 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1470.0031 1478.4294 1496.3498 Red. masses -- 1.1672 1.0530 1.0434 Frc consts -- 1.4860 1.3561 1.3765 IR Inten -- 0.8210 6.0229 4.2762 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.01 -0.01 -0.05 -0.03 0.00 0.00 0.00 5 1 -0.01 -0.06 0.04 -0.38 0.08 -0.15 0.00 0.00 -0.00 6 1 0.02 0.02 0.09 0.42 -0.03 0.35 -0.00 -0.00 -0.00 7 1 0.04 0.03 -0.03 0.10 0.69 0.20 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 10 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.02 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.02 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.55 0.22 0.03 13 1 -0.03 0.02 -0.02 -0.00 -0.00 -0.00 -0.07 -0.36 -0.05 14 1 0.01 0.02 -0.03 0.00 0.00 -0.00 0.06 0.41 -0.41 15 1 0.02 0.01 0.01 0.00 0.00 0.00 0.19 0.14 0.21 16 1 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.14 0.02 0.23 17 1 0.04 -0.05 0.04 0.01 0.00 0.01 0.00 0.02 0.00 18 1 -0.00 -0.06 0.05 -0.01 0.00 0.02 -0.01 -0.02 0.02 19 1 -0.05 0.32 0.62 0.00 -0.01 -0.03 0.00 -0.01 -0.03 20 1 -0.19 0.65 -0.11 0.01 -0.03 0.00 0.01 -0.02 0.00 21 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 -- 1496.9757 1507.6377 1634.5848 Red. masses -- 1.0461 1.0841 8.6061 Frc consts -- 1.3811 1.4519 13.5479 IR Inten -- 2.3815 6.8795 518.7631 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 -0.04 -0.02 0.01 2 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.08 -0.10 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.37 0.58 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 5 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.20 -0.14 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 -0.09 -0.25 7 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.29 -0.04 0.24 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.19 -0.30 9 6 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 10 6 -0.01 0.02 0.03 -0.01 -0.00 -0.07 -0.00 -0.00 -0.00 11 6 -0.04 0.00 -0.02 -0.01 0.02 -0.04 0.00 0.00 -0.00 12 1 0.41 -0.07 -0.25 -0.01 -0.16 -0.21 -0.00 -0.00 -0.00 13 1 0.38 -0.24 0.36 0.33 0.02 0.31 0.00 -0.00 0.00 14 1 -0.20 0.21 0.22 -0.18 -0.09 0.40 -0.00 0.00 0.01 15 1 -0.25 -0.13 -0.22 0.37 0.12 0.31 -0.02 0.02 -0.02 16 1 0.19 -0.09 -0.35 -0.25 -0.00 0.44 0.01 0.01 -0.02 17 1 -0.03 0.02 -0.01 0.06 0.02 0.05 0.08 -0.06 0.05 18 1 0.01 -0.01 -0.01 -0.04 -0.00 0.07 -0.03 -0.04 0.09 19 1 -0.00 0.02 0.03 0.00 0.01 0.01 0.13 0.06 0.02 20 1 -0.01 0.03 -0.01 0.00 -0.00 -0.00 0.09 0.08 0.01 21 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 -- 3004.9296 3018.0699 3021.1260 Red. masses -- 1.0344 1.0597 1.0338 Frc consts -- 5.5031 5.6871 5.5594 IR Inten -- 53.1451 7.2939 46.6859 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 8 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 0.04 -0.00 -0.03 5 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.39 0.54 6 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.11 -0.53 0.14 7 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.29 0.15 -0.35 8 8 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 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 12 1 -0.15 0.39 -0.37 -0.04 0.11 -0.11 0.00 -0.00 0.00 13 1 -0.40 -0.04 0.40 0.06 0.00 -0.06 0.01 0.00 -0.01 14 1 0.53 0.15 0.25 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 15 1 0.01 -0.00 -0.01 -0.50 -0.05 0.52 -0.01 -0.00 0.01 16 1 -0.02 -0.01 -0.01 0.54 0.15 0.25 0.01 0.00 0.01 17 1 0.02 0.00 -0.02 0.12 0.01 -0.13 0.00 0.00 -0.00 18 1 -0.03 -0.01 -0.01 -0.13 -0.03 -0.06 -0.01 -0.00 -0.01 19 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 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 -- 3038.9487 3041.6622 3060.8161 Red. masses -- 1.0691 1.0912 1.1005 Frc consts -- 5.8171 5.9479 6.0746 IR Inten -- 17.1810 5.0323 12.4489 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 6 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.03 -0.01 -0.05 0.02 0.00 -0.04 0.05 0.01 -0.02 10 6 0.03 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.01 -0.00 11 6 -0.02 -0.01 0.01 0.05 0.00 0.00 -0.06 0.00 -0.02 12 1 -0.03 0.07 -0.06 -0.02 0.10 -0.09 0.07 -0.23 0.21 13 1 0.12 0.01 -0.13 -0.23 -0.02 0.25 0.19 0.02 -0.22 14 1 0.13 0.04 0.07 -0.32 -0.10 -0.16 0.50 0.16 0.24 15 1 -0.25 -0.02 0.27 0.24 0.02 -0.26 0.05 0.00 -0.05 16 1 -0.13 -0.04 -0.07 0.50 0.14 0.25 0.20 0.06 0.10 17 1 -0.31 -0.04 0.33 -0.33 -0.04 0.36 -0.34 -0.04 0.39 18 1 0.67 0.16 0.30 0.14 0.03 0.05 -0.33 -0.08 -0.16 19 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 21 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 -- 3061.5935 3076.9478 3080.0542 Red. masses -- 1.0996 1.1039 1.0993 Frc consts -- 6.0728 6.1578 6.1447 IR Inten -- 54.6331 67.6629 29.9358 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 8 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 -0.02 -0.08 -0.04 5 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 0.39 0.58 6 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.14 0.63 -0.19 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.12 -0.08 0.14 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.03 0.01 -0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 10 6 -0.00 0.00 0.01 -0.06 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.04 0.08 -0.04 -0.01 0.01 -0.00 -0.00 0.00 12 1 -0.20 0.52 -0.47 -0.01 0.01 -0.01 -0.00 -0.00 0.00 13 1 0.40 0.02 -0.39 0.23 0.01 -0.25 0.00 0.00 -0.00 14 1 -0.13 -0.05 -0.05 0.27 0.09 0.14 0.00 0.00 0.00 15 1 0.11 0.01 -0.12 0.28 0.03 -0.30 0.00 0.00 -0.00 16 1 -0.10 -0.03 -0.04 0.38 0.10 0.19 0.00 0.00 0.00 17 1 -0.10 -0.01 0.12 0.31 0.04 -0.36 -0.00 0.00 0.00 18 1 -0.21 -0.05 -0.10 0.38 0.09 0.18 -0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 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 -- 3104.8956 3228.4954 3352.0598 Red. masses -- 1.1039 1.0527 1.1245 Frc consts -- 6.2700 6.4650 7.4448 IR Inten -- 40.5402 10.6792 7.1537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 -0.06 -0.02 -0.02 0.04 -0.09 2 8 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 -0.03 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.03 0.13 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 -0.11 -0.45 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.53 -0.27 0.61 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 -0.01 0.00 0.01 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 19 1 0.00 -0.00 0.00 -0.22 0.59 -0.41 0.19 -0.52 0.34 20 1 -0.00 -0.00 -0.00 0.05 0.06 0.65 0.05 0.07 0.75 21 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 35 and mass 78.91834 Molecular mass: 195.00207 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1597.940038 3867.067509 5129.153874 X 0.998294 -0.057724 -0.008819 Y 0.057806 0.998284 0.009331 Z 0.008265 -0.009825 0.999918 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05420 0.02240 0.01689 Rotational constants (GHZ): 1.12942 0.46670 0.35186 1 imaginary frequencies ignored. Zero-point vibrational energy 448623.1 (Joules/Mol) 107.22349 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.49 32.16 56.36 76.53 104.22 (Kelvin) 126.53 203.62 230.63 277.01 339.55 427.89 463.80 653.71 659.21 888.86 922.29 1063.02 1197.75 1242.46 1278.72 1323.62 1400.52 1448.82 1472.21 1477.88 1512.89 1527.45 1603.59 1676.64 1815.51 1904.26 1909.75 1929.80 1967.37 2009.45 2020.07 2099.69 2110.14 2115.01 2127.13 2152.91 2153.81 2169.15 2351.80 4323.42 4342.33 4346.73 4372.37 4376.27 4403.83 4404.95 4427.04 4431.51 4467.25 4645.08 4822.87 Zero-point correction= 0.170872 (Hartree/Particle) Thermal correction to Energy= 0.183406 Thermal correction to Enthalpy= 0.184351 Thermal correction to Gibbs Free Energy= 0.126980 Sum of electronic and zero-point Energies= -2960.495258 Sum of electronic and thermal Energies= -2960.482723 Sum of electronic and thermal Enthalpies= -2960.481778 Sum of electronic and thermal Free Energies= -2960.539149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.089 40.212 120.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.709 Rotational 0.889 2.981 31.828 Vibrational 113.312 34.251 47.210 Vibration 1 0.593 1.986 6.798 Vibration 2 0.593 1.985 6.413 Vibration 3 0.594 1.981 5.301 Vibration 4 0.596 1.976 4.695 Vibration 5 0.599 1.967 4.086 Vibration 6 0.601 1.958 3.705 Vibration 7 0.615 1.912 2.783 Vibration 8 0.622 1.891 2.546 Vibration 9 0.635 1.850 2.203 Vibration 10 0.655 1.786 1.833 Vibration 11 0.691 1.679 1.431 Vibration 12 0.707 1.631 1.298 Vibration 13 0.813 1.351 0.783 Vibration 14 0.816 1.343 0.771 Vibration 15 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.391935D-58 -58.406786 -134.486595 Total V=0 0.154378D+21 20.188585 46.485936 Vib (Bot) 0.181703D-72 -72.740639 -167.491510 Vib (Bot) 1 0.112495D+02 1.051133 2.420323 Vib (Bot) 2 0.926577D+01 0.966881 2.226327 Vib (Bot) 3 0.528265D+01 0.722852 1.664429 Vib (Bot) 4 0.388496D+01 0.589386 1.357112 Vib (Bot) 5 0.284620D+01 0.454266 1.045986 Vib (Bot) 6 0.233878D+01 0.368989 0.849628 Vib (Bot) 7 0.143618D+01 0.157209 0.361988 Vib (Bot) 8 0.126111D+01 0.100751 0.231988 Vib (Bot) 9 0.103857D+01 0.016434 0.037841 Vib (Bot) 10 0.832366D+00 -0.079686 -0.183483 Vib (Bot) 11 0.640396D+00 -0.193551 -0.445668 Vib (Bot) 12 0.582327D+00 -0.234833 -0.540723 Vib (Bot) 13 0.376099D+00 -0.424698 -0.977903 Vib (Bot) 14 0.371789D+00 -0.429703 -0.989428 Vib (Bot) 15 0.237270D+00 -0.624757 -1.438556 Vib (V=0) 0.715703D+06 5.854733 13.481021 Vib (V=0) 1 0.117606D+02 1.070430 2.464755 Vib (V=0) 2 0.977925D+01 0.990306 2.280263 Vib (V=0) 3 0.580626D+01 0.763897 1.758937 Vib (V=0) 4 0.441700D+01 0.645127 1.485461 Vib (V=0) 5 0.338979D+01 0.530173 1.220767 Vib (V=0) 6 0.289163D+01 0.461142 1.061819 Vib (V=0) 7 0.202073D+01 0.305508 0.703458 Vib (V=0) 8 0.185661D+01 0.268720 0.618751 Vib (V=0) 9 0.165266D+01 0.218183 0.502385 Vib (V=0) 10 0.147100D+01 0.167611 0.385939 Vib (V=0) 11 0.131247D+01 0.118089 0.271911 Vib (V=0) 12 0.126753D+01 0.102959 0.237072 Vib (V=0) 13 0.112566D+01 0.051407 0.118370 Vib (V=0) 14 0.112308D+01 0.050410 0.116074 Vib (V=0) 15 0.105344D+01 0.022610 0.052062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107032D+09 8.029513 18.488636 Rotational 0.201530D+07 6.304340 14.516278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000623 -0.000000240 -0.000000037 2 8 0.000000055 0.000000023 -0.000000028 3 6 0.000000224 -0.000000335 0.000000459 4 6 -0.000000794 -0.000000110 0.000000524 5 1 -0.000000109 -0.000000266 0.000000008 6 1 -0.000000601 -0.000000154 0.000000378 7 1 -0.000000429 -0.000000668 0.000000349 8 8 0.000000043 -0.000000577 0.000000106 9 6 0.000000129 -0.000000058 0.000000021 10 6 0.000000037 0.000000362 -0.000000240 11 6 -0.000000342 0.000000410 -0.000000273 12 1 -0.000000398 0.000000669 -0.000000495 13 1 -0.000000230 0.000000263 -0.000000173 14 1 -0.000000652 0.000000293 -0.000000152 15 1 -0.000000058 0.000000475 -0.000000371 16 1 0.000000330 0.000000438 -0.000000366 17 1 0.000000198 -0.000000172 0.000000085 18 1 -0.000000163 -0.000000159 0.000000117 19 1 0.000000555 -0.000000326 0.000000251 20 1 0.000000483 0.000000258 -0.000000130 21 35 0.000001098 -0.000000126 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001098 RMS 0.000000368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000440 RMS 0.000000087 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 --- -0.01358 0.00004 0.00061 0.00120 0.00215 Eigenvalues --- 0.00282 0.00376 0.00894 0.01664 0.02854 Eigenvalues --- 0.03214 0.03517 0.03662 0.03917 0.04122 Eigenvalues --- 0.04424 0.04559 0.04571 0.05512 0.05645 Eigenvalues --- 0.05711 0.05954 0.06621 0.07005 0.08016 Eigenvalues --- 0.09148 0.09790 0.11500 0.11912 0.12109 Eigenvalues --- 0.12524 0.13123 0.13199 0.13754 0.15710 Eigenvalues --- 0.17528 0.20784 0.21706 0.22482 0.27729 Eigenvalues --- 0.28867 0.31420 0.32319 0.32583 0.32674 Eigenvalues --- 0.32871 0.32972 0.33361 0.33391 0.33674 Eigenvalues --- 0.33734 0.33985 0.34353 0.35778 0.37941 Eigenvalues --- 0.50778 0.74222 Eigenvectors required to have negative eigenvalues: R1 R5 D11 D12 D10 1 0.56438 -0.53786 0.26136 0.26021 0.24667 D7 D9 D8 A9 R7 1 -0.18845 -0.17492 -0.17377 0.16653 0.13542 Angle between quadratic step and forces= 85.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021733 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09774 -0.00000 0.00000 0.00000 0.00000 4.09774 R2 2.83370 0.00000 0.00000 0.00000 0.00000 2.83370 R3 2.03117 0.00000 0.00000 -0.00000 -0.00000 2.03117 R4 2.02550 0.00000 0.00000 0.00000 0.00000 2.02550 R5 4.71192 0.00000 0.00000 -0.00000 -0.00000 4.71192 R6 2.41543 -0.00000 0.00000 -0.00000 -0.00000 2.41543 R7 4.22490 0.00000 0.00000 -0.00000 -0.00000 4.22490 R8 2.91013 0.00000 0.00000 0.00000 0.00000 2.91013 R9 2.34265 0.00000 0.00000 0.00000 0.00000 2.34265 R10 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R11 2.06412 0.00000 0.00000 -0.00000 -0.00000 2.06411 R12 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R13 2.88708 -0.00000 0.00000 -0.00000 -0.00000 2.88708 R14 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R15 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 R16 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R17 2.06829 -0.00000 0.00000 -0.00000 -0.00000 2.06829 R18 2.06755 -0.00000 0.00000 0.00000 0.00000 2.06755 R19 2.06774 -0.00000 0.00000 0.00000 0.00000 2.06774 R20 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 R21 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06867 A1 1.65882 -0.00000 0.00000 -0.00000 -0.00000 1.65882 A2 1.52183 0.00000 0.00000 0.00000 0.00000 1.52183 A3 2.84139 0.00000 0.00000 -0.00000 -0.00000 2.84139 A4 2.08675 -0.00000 0.00000 -0.00000 -0.00000 2.08675 A5 2.11703 0.00000 0.00000 0.00000 0.00000 2.11703 A6 1.75693 -0.00000 0.00000 0.00000 0.00000 1.75693 A7 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A8 1.58969 0.00000 0.00000 0.00000 0.00000 1.58969 A9 1.50794 0.00000 0.00000 -0.00000 -0.00000 1.50794 A10 1.99749 -0.00000 0.00000 -0.00000 -0.00000 1.99749 A11 2.32167 0.00000 0.00000 0.00001 0.00001 2.32169 A12 1.99162 -0.00000 0.00000 0.00001 0.00001 1.99163 A13 2.21749 -0.00000 0.00000 -0.00000 -0.00000 2.21749 A14 2.07403 0.00000 0.00000 -0.00001 -0.00001 2.07402 A15 1.90301 -0.00000 0.00000 -0.00003 -0.00003 1.90298 A16 1.92757 0.00000 0.00000 0.00004 0.00004 1.92761 A17 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93042 A18 1.87425 -0.00000 0.00000 0.00001 0.00001 1.87427 A19 1.90341 0.00000 0.00000 -0.00003 -0.00003 1.90337 A20 1.92403 -0.00000 0.00000 0.00002 0.00002 1.92405 A21 1.98798 -0.00000 0.00000 -0.00000 -0.00000 1.98798 A22 1.89865 0.00000 0.00000 -0.00000 -0.00000 1.89865 A23 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A24 1.92361 0.00000 0.00000 -0.00000 -0.00000 1.92361 A25 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A26 1.86408 -0.00000 0.00000 -0.00000 -0.00000 1.86408 A27 1.96833 0.00000 0.00000 0.00000 0.00000 1.96833 A28 1.89531 0.00000 0.00000 -0.00000 -0.00000 1.89531 A29 1.89689 -0.00000 0.00000 0.00000 0.00000 1.89689 A30 1.91500 -0.00000 0.00000 0.00000 0.00000 1.91500 A31 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A32 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A33 1.94679 0.00000 0.00000 0.00000 0.00000 1.94679 A34 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A35 1.94120 0.00000 0.00000 -0.00000 -0.00000 1.94120 A36 1.87829 0.00000 0.00000 0.00000 0.00000 1.87829 A37 1.87899 -0.00000 0.00000 0.00000 0.00000 1.87899 A38 1.87666 0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 1.76942 -0.00000 0.00000 -0.00004 -0.00004 1.76939 D2 -0.31524 -0.00000 0.00000 -0.00004 -0.00004 -0.31528 D3 -1.79155 -0.00000 0.00000 -0.00005 -0.00005 -1.79160 D4 1.53256 -0.00000 0.00000 -0.00002 -0.00002 1.53254 D5 -2.59751 -0.00000 0.00000 -0.00002 -0.00002 -2.59753 D6 -0.59131 -0.00000 0.00000 -0.00002 -0.00002 -0.59133 D7 3.09692 -0.00000 0.00000 -0.00002 -0.00002 3.09690 D8 -1.03314 -0.00000 0.00000 -0.00002 -0.00002 -1.03316 D9 0.97305 -0.00000 0.00000 -0.00002 -0.00002 0.97303 D10 0.12428 -0.00000 0.00000 -0.00001 -0.00001 0.12427 D11 2.27740 -0.00000 0.00000 -0.00001 -0.00001 2.27739 D12 -1.99959 0.00000 0.00000 -0.00002 -0.00002 -1.99960 D13 -1.48620 -0.00000 0.00000 -0.00001 -0.00001 -1.48621 D14 0.66692 -0.00000 0.00000 -0.00002 -0.00002 0.66691 D15 2.67312 -0.00000 0.00000 -0.00002 -0.00002 2.67310 D16 3.04905 0.00000 0.00000 -0.00004 -0.00004 3.04900 D17 -0.08200 0.00000 0.00000 -0.00001 -0.00001 -0.08201 D18 2.60017 -0.00000 0.00000 -0.00003 -0.00003 2.60014 D19 -0.53088 -0.00000 0.00000 0.00000 0.00000 -0.53087 D20 -1.24640 -0.00000 0.00000 -0.00064 -0.00064 -1.24704 D21 0.80909 0.00000 0.00000 -0.00061 -0.00061 0.80848 D22 2.94386 0.00000 0.00000 -0.00057 -0.00057 2.94329 D23 1.88558 -0.00000 0.00000 -0.00067 -0.00067 1.88491 D24 -2.34211 0.00000 0.00000 -0.00065 -0.00065 -2.34276 D25 -0.20734 -0.00000 0.00000 -0.00060 -0.00060 -0.20794 D26 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D27 -1.01316 0.00000 0.00000 0.00000 0.00000 -1.01316 D28 1.01577 0.00000 0.00000 0.00000 0.00000 1.01577 D29 1.00420 0.00000 0.00000 0.00000 0.00000 1.00421 D30 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D31 -1.12373 0.00000 0.00000 0.00000 0.00000 -1.12373 D32 -1.04702 0.00000 0.00000 0.00000 0.00000 -1.04701 D33 1.07931 0.00000 0.00000 0.00000 0.00000 1.07932 D34 3.10824 0.00000 0.00000 0.00000 0.00000 3.10824 D35 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D36 -1.05107 0.00000 0.00000 0.00001 0.00001 -1.05106 D37 1.03860 0.00000 0.00000 0.00000 0.00000 1.03861 D38 1.02147 0.00000 0.00000 0.00001 0.00001 1.02148 D39 3.11695 0.00000 0.00000 0.00001 0.00001 3.11696 D40 -1.07657 0.00000 0.00000 0.00001 0.00001 -1.07657 D41 -1.02909 0.00000 0.00000 0.00001 0.00001 -1.02908 D42 1.06639 0.00000 0.00000 0.00001 0.00001 1.06640 D43 -3.12713 0.00000 0.00000 0.00001 0.00001 -3.12712 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.101856D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1684 -DE/DX = 0.0 ! ! R2 R(1,9) 1.4995 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0748 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0718 -DE/DX = 0.0 ! ! R5 R(1,21) 2.4934 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2782 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2357 -DE/DX = 0.0 ! ! R8 R(3,4) 1.54 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2397 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,10) 1.5278 -DE/DX = 0.0 ! ! R14 R(9,17) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0934 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5296 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0945 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0945 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,9) 95.0435 -DE/DX = 0.0 ! ! A2 A(2,1,19) 87.1945 -DE/DX = 0.0 ! ! A3 A(2,1,21) 162.7998 -DE/DX = 0.0 ! ! A4 A(9,1,19) 119.5619 -DE/DX = 0.0 ! ! A5 A(9,1,20) 121.2966 -DE/DX = 0.0 ! ! A6 A(9,1,21) 100.6646 -DE/DX = 0.0 ! ! A7 A(19,1,20) 118.4496 -DE/DX = 0.0 ! ! A8 A(19,1,21) 91.0825 -DE/DX = 0.0 ! ! A9 A(20,1,21) 86.3984 -DE/DX = 0.0 ! ! A10 A(1,2,3) 114.4478 -DE/DX = 0.0 ! ! A11 A(3,2,20) 133.0222 -DE/DX = 0.0 ! ! A12 A(2,3,4) 114.1116 -DE/DX = 0.0 ! ! A13 A(2,3,8) 127.0529 -DE/DX = 0.0 ! ! A14 A(4,3,8) 118.8329 -DE/DX = 0.0 ! ! A15 A(3,4,5) 109.0347 -DE/DX = 0.0 ! ! A16 A(3,4,6) 110.4417 -DE/DX = 0.0 ! ! A17 A(3,4,7) 110.6055 -DE/DX = 0.0 ! ! A18 A(5,4,6) 107.3868 -DE/DX = 0.0 ! ! A19 A(5,4,7) 109.0571 -DE/DX = 0.0 ! ! A20 A(6,4,7) 110.2387 -DE/DX = 0.0 ! ! A21 A(1,9,10) 113.9027 -DE/DX = 0.0 ! ! A22 A(1,9,17) 108.7849 -DE/DX = 0.0 ! ! A23 A(1,9,18) 106.813 -DE/DX = 0.0 ! ! A24 A(10,9,17) 110.2148 -DE/DX = 0.0 ! ! A25 A(10,9,18) 110.0306 -DE/DX = 0.0 ! ! A26 A(17,9,18) 106.8038 -DE/DX = 0.0 ! ! A27 A(9,10,11) 112.777 -DE/DX = 0.0 ! ! A28 A(9,10,15) 108.5934 -DE/DX = 0.0 ! ! A29 A(9,10,16) 108.6835 -DE/DX = 0.0 ! ! A30 A(11,10,15) 109.7213 -DE/DX = 0.0 ! ! A31 A(11,10,16) 109.7438 -DE/DX = 0.0 ! ! A32 A(15,10,16) 107.155 -DE/DX = 0.0 ! ! A33 A(10,11,12) 111.543 -DE/DX = 0.0 ! ! A34 A(10,11,13) 111.0819 -DE/DX = 0.0 ! ! A35 A(10,11,14) 111.2227 -DE/DX = 0.0 ! ! A36 A(12,11,13) 107.6183 -DE/DX = 0.0 ! ! A37 A(12,11,14) 107.6584 -DE/DX = 0.0 ! ! A38 A(13,11,14) 107.5247 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 101.3806 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -18.0619 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -102.6483 -DE/DX = 0.0 ! ! D4 D(2,1,9,10) 87.8091 -DE/DX = 0.0 ! ! D5 D(2,1,9,17) -148.8262 -DE/DX = 0.0 ! ! D6 D(2,1,9,18) -33.8796 -DE/DX = 0.0 ! ! D7 D(19,1,9,10) 177.4405 -DE/DX = 0.0 ! ! D8 D(19,1,9,17) -59.1948 -DE/DX = 0.0 ! ! D9 D(19,1,9,18) 55.7518 -DE/DX = 0.0 ! ! D10 D(20,1,9,10) 7.1208 -DE/DX = 0.0 ! ! D11 D(20,1,9,17) 130.4856 -DE/DX = 0.0 ! ! D12 D(20,1,9,18) -114.5679 -DE/DX = 0.0 ! ! D13 D(21,1,9,10) -85.1528 -DE/DX = 0.0 ! ! D14 D(21,1,9,17) 38.2119 -DE/DX = 0.0 ! ! D15 D(21,1,9,18) 153.1585 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 174.6975 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -4.6983 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) 148.9787 -DE/DX = 0.0 ! ! D19 D(20,2,3,8) -30.4171 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -71.4137 -DE/DX = 0.0 ! ! D21 D(2,3,4,6) 46.3574 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) 168.671 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 108.0359 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -134.193 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) -11.8794 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) -179.8793 -DE/DX = 0.0 ! ! D27 D(1,9,10,15) -58.0498 -DE/DX = 0.0 ! ! D28 D(1,9,10,16) 58.1991 -DE/DX = 0.0 ! ! D29 D(17,9,10,11) 57.5364 -DE/DX = 0.0 ! ! D30 D(17,9,10,15) 179.366 -DE/DX = 0.0 ! ! D31 D(17,9,10,16) -64.3851 -DE/DX = 0.0 ! ! D32 D(18,9,10,11) -59.9896 -DE/DX = 0.0 ! ! D33 D(18,9,10,15) 61.8399 -DE/DX = 0.0 ! ! D34 D(18,9,10,16) 178.0889 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 179.7163 -DE/DX = 0.0 ! ! D36 D(9,10,11,13) -60.2216 -DE/DX = 0.0 ! ! D37 D(9,10,11,14) 59.5074 -DE/DX = 0.0 ! ! D38 D(15,10,11,12) 58.526 -DE/DX = 0.0 ! ! D39 D(15,10,11,13) 178.5881 -DE/DX = 0.0 ! ! D40 D(15,10,11,14) -61.6829 -DE/DX = 0.0 ! ! D41 D(16,10,11,12) -58.9623 -DE/DX = 0.0 ! ! D42 D(16,10,11,13) 61.0998 -DE/DX = 0.0 ! ! D43 D(16,10,11,14) -179.1712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.181364D+01 0.460981D+01 0.153767D+02 x -0.127326D+01 -0.323630D+01 -0.107951D+02 y -0.123498D+01 -0.313902D+01 -0.104706D+02 z 0.378041D+00 0.960884D+00 0.320516D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.139335D+03 0.206473D+02 0.229732D+02 aniso 0.854073D+02 0.126561D+02 0.140818D+02 xx 0.114088D+03 0.169060D+02 0.188105D+02 yx 0.669306D+01 0.991809D+00 0.110354D+01 yy 0.113455D+03 0.168123D+02 0.187062D+02 zx 0.164328D+02 0.243510D+01 0.270941D+01 zy -0.124925D+02 -0.185120D+01 -0.205974D+01 zz 0.190462D+03 0.282235D+02 0.314029D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01917115 0.00727386 0.02656029 8 2.91693495 2.77253617 0.89127968 6 4.89175143 2.61663332 -0.49078356 6 6.83475404 4.73375232 -0.03098737 1 6.08911228 6.50838661 -0.78439660 1 7.14196159 5.00333134 1.99225927 1 8.61639179 4.29960562 -0.97089802 8 5.35361775 0.99248180 -2.11460665 6 0.65416000 -1.70487992 2.19339273 6 -0.71398361 -1.04214310 4.64782048 6 -0.02709772 -2.81431886 6.82550080 1 -1.01989302 -2.30010930 8.56489785 1 -0.52315164 -4.77141572 6.37675552 1 2.00247139 -2.76143742 7.22231527 1 -0.24471180 0.90626437 5.15902319 1 -2.75243765 -1.10960669 4.30883458 1 0.23642214 -3.65174613 1.64698834 1 2.69856678 -1.58731729 2.46875866 1 0.94424935 -0.25533695 -1.76255153 1 -1.11563935 1.66388055 0.29210135 35 -3.89614082 -2.05305820 -1.59440946 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.181364D+01 0.460981D+01 0.153767D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.181364D+01 0.460981D+01 0.153767D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.139335D+03 0.206473D+02 0.229732D+02 aniso 0.854073D+02 0.126561D+02 0.140818D+02 xx 0.169097D+03 0.250576D+02 0.278803D+02 yx 0.401773D+02 0.595367D+01 0.662435D+01 yy 0.126659D+03 0.187689D+02 0.208832D+02 zx 0.110973D+02 0.164446D+01 0.182970D+01 zy 0.498981D+01 0.739414D+00 0.822709D+00 zz 0.122249D+03 0.181154D+02 0.201561D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H12Br1O2(1-)\BESSELMA N\30-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C6H12O2Br(-1) SN2 transition state search\\-1,1\ C,-0.0053827445,-0.0112117704,0.0126729575\O,0.0025051109,-0.027584519 5,2.1810259533\C,1.1673966151,0.0061758982,2.7060590089\C,1.1622233297 ,0.1242029055,4.2414959093\H,0.8369718794,1.130540267,4.5208522944\H,0 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NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 55 minutes 39.4 seconds. Elapsed time: 0 days 0 hours 55 minutes 52.2 seconds. File lengths (MBytes): RWF= 244 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 30 16:14:47 2024.