Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262098/Gau-1080802.inp" -scrdir="/scratch/webmo-1704971/262098/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1080803. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=ethanol) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=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=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ------------ C6H14OCl(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 1 D7 0 H 4 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 16 D17 0 H 15 B20 14 A19 16 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.0936 B2 1.0938 B3 1.52266 B4 1.43561 B5 1.4983 B6 1.08846 B7 1.09585 B8 1.09075 B9 1.08441 B10 1.09472 B11 1.09235 B12 2.21715 B13 3.44188 B14 1.38188 B15 1.4 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.1155 B21 3.46568 A1 107.70202 A2 111.56402 A3 117.48256 A4 119.4103 A5 112.01223 A6 107.97244 A7 111.44882 A8 115.8972 A9 112.32316 A10 108.08189 A11 142.99397 A12 160.09816 A13 103.90042 A14 112.07333 A15 109.47122 A16 109.47122 A17 109.47122 A18 113.72933 A19 111.26339 A20 58.61544 D1 -122.16745 D2 70.33908 D3 -176.43046 D4 173.37316 D5 -67.55564 D6 50.55834 D7 39.07112 D8 -61.40009 D9 115.87424 D10 -127.84073 D11 -140.39335 D12 119.57051 D13 85.88056 D14 98.27281 D15 -141.72719 D16 -21.72719 D17 122.21517 D18 -116.59886 D19 -88.38377 3 tetrahedral angles replaced. Add virtual bond connecting atoms O14 and H13 Dist= 2.83D+00. Add virtual bond connecting atoms Cl22 and C5 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 estimate D2E/DX2 ! ! R2 R(1,3) 1.0938 estimate D2E/DX2 ! ! R3 R(1,4) 1.5227 estimate D2E/DX2 ! ! R4 R(1,12) 1.0923 estimate D2E/DX2 ! ! R5 R(4,5) 1.4356 estimate D2E/DX2 ! ! R6 R(4,11) 1.0947 estimate D2E/DX2 ! ! R7 R(4,13) 1.2213 estimate D2E/DX2 ! ! R8 R(5,6) 1.4983 estimate D2E/DX2 ! ! R9 R(5,10) 1.0844 estimate D2E/DX2 ! ! R10 R(5,22) 2.27 estimate D2E/DX2 ! ! R11 R(6,7) 1.0885 estimate D2E/DX2 ! ! R12 R(6,8) 1.0959 estimate D2E/DX2 ! ! R13 R(6,9) 1.0907 estimate D2E/DX2 ! ! R14 R(13,14) 1.4999 estimate D2E/DX2 ! ! R15 R(14,15) 1.3819 estimate D2E/DX2 ! ! R16 R(15,16) 1.4 estimate D2E/DX2 ! ! R17 R(15,20) 1.09 estimate D2E/DX2 ! ! R18 R(15,21) 1.1155 estimate D2E/DX2 ! ! R19 R(16,17) 1.09 estimate D2E/DX2 ! ! R20 R(16,18) 1.09 estimate D2E/DX2 ! ! R21 R(16,19) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.702 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.564 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.0819 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0959 estimate D2E/DX2 ! ! A5 A(3,1,12) 107.5073 estimate D2E/DX2 ! ! A6 A(4,1,12) 110.7241 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.4826 estimate D2E/DX2 ! ! A8 A(1,4,11) 112.3232 estimate D2E/DX2 ! ! A9 A(1,4,13) 107.2968 estimate D2E/DX2 ! ! A10 A(5,4,11) 111.7814 estimate D2E/DX2 ! ! A11 A(5,4,13) 103.662 estimate D2E/DX2 ! ! A12 A(11,4,13) 102.6744 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.4103 estimate D2E/DX2 ! ! A14 A(4,5,10) 115.8972 estimate D2E/DX2 ! ! A15 A(4,5,22) 109.4573 estimate D2E/DX2 ! ! A16 A(6,5,10) 115.0552 estimate D2E/DX2 ! ! A17 A(6,5,22) 100.6412 estimate D2E/DX2 ! ! A18 A(10,5,22) 90.4511 estimate D2E/DX2 ! ! A19 A(5,6,7) 112.0122 estimate D2E/DX2 ! ! A20 A(5,6,8) 107.9724 estimate D2E/DX2 ! ! A21 A(5,6,9) 111.4488 estimate D2E/DX2 ! ! A22 A(7,6,8) 108.2308 estimate D2E/DX2 ! ! A23 A(7,6,9) 109.3034 estimate D2E/DX2 ! ! A24 A(8,6,9) 107.7197 estimate D2E/DX2 ! ! A25 A(13,14,15) 104.4203 estimate D2E/DX2 ! ! A26 A(14,15,16) 112.0733 estimate D2E/DX2 ! ! A27 A(14,15,20) 113.7293 estimate D2E/DX2 ! ! A28 A(14,15,21) 111.2634 estimate D2E/DX2 ! ! A29 A(16,15,20) 107.5197 estimate D2E/DX2 ! ! A30 A(16,15,21) 104.5008 estimate D2E/DX2 ! ! A31 A(20,15,21) 107.2073 estimate D2E/DX2 ! ! A32 A(15,16,17) 109.4712 estimate D2E/DX2 ! ! A33 A(15,16,18) 109.4712 estimate D2E/DX2 ! ! A34 A(15,16,19) 109.4712 estimate D2E/DX2 ! ! A35 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A37 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! A38 L(4,13,14,8,-1) 184.9811 estimate D2E/DX2 ! ! A39 L(4,13,14,8,-2) 180.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 70.3391 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -61.4001 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -173.5038 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -49.853 estimate D2E/DX2 ! ! D5 D(3,1,4,11) 178.4078 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 66.3041 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -169.2401 estimate D2E/DX2 ! ! D8 D(12,1,4,11) 59.0208 estimate D2E/DX2 ! ! D9 D(12,1,4,13) -53.0829 estimate D2E/DX2 ! ! D10 D(1,4,5,6) -176.4305 estimate D2E/DX2 ! ! D11 D(1,4,5,10) 39.0711 estimate D2E/DX2 ! ! D12 D(1,4,5,22) -61.3455 estimate D2E/DX2 ! ! D13 D(11,4,5,6) -44.4464 estimate D2E/DX2 ! ! D14 D(11,4,5,10) 171.0552 estimate D2E/DX2 ! ! D15 D(11,4,5,22) 70.6386 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 65.4482 estimate D2E/DX2 ! ! D17 D(13,4,5,10) -79.0502 estimate D2E/DX2 ! ! D18 D(13,4,5,22) -179.4669 estimate D2E/DX2 ! ! D19 D(1,4,14,15) -89.5975 estimate D2E/DX2 ! ! D20 D(5,4,14,15) 35.5067 estimate D2E/DX2 ! ! D21 D(11,4,14,15) 152.8987 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 173.3732 estimate D2E/DX2 ! ! D23 D(4,5,6,8) -67.5556 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 50.5583 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -41.8437 estimate D2E/DX2 ! ! D26 D(10,5,6,8) 77.2275 estimate D2E/DX2 ! ! D27 D(10,5,6,9) -164.6586 estimate D2E/DX2 ! ! D28 D(22,5,6,7) 53.7042 estimate D2E/DX2 ! ! D29 D(22,5,6,8) 172.7754 estimate D2E/DX2 ! ! D30 D(22,5,6,9) -69.1107 estimate D2E/DX2 ! ! D31 D(13,14,15,16) 113.9795 estimate D2E/DX2 ! ! D32 D(13,14,15,20) -123.8053 estimate D2E/DX2 ! ! D33 D(13,14,15,21) -2.6194 estimate D2E/DX2 ! ! D34 D(14,15,16,17) 98.2728 estimate D2E/DX2 ! ! D35 D(14,15,16,18) -141.7272 estimate D2E/DX2 ! ! D36 D(14,15,16,19) -21.7272 estimate D2E/DX2 ! ! D37 D(20,15,16,17) -27.4158 estimate D2E/DX2 ! ! D38 D(20,15,16,18) 92.5842 estimate D2E/DX2 ! ! D39 D(20,15,16,19) -147.4158 estimate D2E/DX2 ! ! D40 D(21,15,16,17) -141.1236 estimate D2E/DX2 ! ! D41 D(21,15,16,18) -21.1236 estimate D2E/DX2 ! ! D42 D(21,15,16,19) 98.8764 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 132. 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 1 0 0.000000 0.000000 1.093600 3 1 0 1.042010 0.000000 -0.332588 4 6 0 -0.753917 1.198709 -0.559639 5 6 0 -0.150544 2.492115 -0.404620 6 6 0 -0.891272 3.709718 -0.866864 7 1 0 -0.378886 4.628945 -0.588947 8 1 0 -0.956903 3.670864 -1.960057 9 1 0 -1.908497 3.730926 -0.473761 10 1 0 0.925191 2.531688 -0.535650 11 1 0 -1.807284 1.203511 -0.261635 12 1 0 -0.453155 -0.934306 -0.339039 13 1 0 -0.818674 1.053880 -1.770553 14 8 0 -0.902684 0.746942 -3.236318 15 6 0 0.233586 1.321034 -3.773811 16 6 0 1.118549 0.361689 -4.280267 17 1 0 0.984096 0.276709 -5.358599 18 1 0 2.143582 0.663152 -4.064566 19 1 0 0.916975 -0.601714 -3.811947 20 1 0 0.029056 2.033228 -4.573216 21 1 0 0.822028 1.859940 -2.994295 22 17 0 0.083447 2.957442 1.804854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093600 0.000000 3 H 1.093801 1.766295 0.000000 4 C 1.522659 2.176808 2.171131 0.000000 5 C 2.529233 2.911695 2.763695 1.435615 0.000000 6 C 3.912522 4.289498 4.217231 2.533460 1.498300 7 H 4.681618 4.939803 4.848897 3.450801 2.156886 8 H 4.269980 4.869880 4.485482 2.848495 2.111646 9 H 4.217419 4.474236 4.758701 2.784341 2.151705 10 H 2.748153 3.149584 2.542504 2.144017 1.084407 11 H 2.187045 2.559566 3.093857 1.094720 2.103743 12 H 1.092348 1.769387 1.763091 2.165381 3.440383 13 H 2.217149 3.159789 2.576927 1.221263 2.093010 14 O 3.441877 4.485638 3.573710 2.718609 3.410258 15 C 4.005165 5.048900 3.773685 3.364674 3.587539 16 C 4.438767 5.500947 3.964952 4.248506 4.601082 17 H 5.455236 6.532679 5.033956 5.186598 5.544127 18 H 4.642781 5.625069 3.947264 4.578956 4.690771 19 H 3.966591 5.026658 3.533218 4.075648 4.724537 20 H 5.004914 6.020603 4.810718 4.173520 4.197621 21 H 3.619518 4.565741 3.254605 2.974623 2.837597 22 Cl 3.465678 3.042911 3.772793 3.063519 2.270034 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.095851 1.769736 0.000000 9 H 1.090746 1.777474 1.765847 0.000000 10 H 2.190204 2.470211 2.620865 3.077627 0.000000 11 H 2.736138 3.725728 3.113778 2.538320 3.050501 12 H 4.694412 5.569356 4.908060 4.888820 3.735185 13 H 2.806314 3.790870 2.627475 3.167958 2.598070 14 O 3.793743 4.727884 3.190784 4.188979 3.717533 15 C 3.927017 4.632576 3.198229 4.613722 3.525577 16 C 5.186521 5.837605 4.543293 5.916439 4.332256 17 H 5.956362 6.599186 5.180526 6.645326 5.324401 18 H 5.358844 5.845536 4.805028 6.222899 4.174824 19 H 5.525551 6.279074 5.019545 6.156179 4.533475 20 H 4.170692 4.772689 3.237679 4.841675 4.165748 21 H 3.298945 3.859440 2.741111 4.160462 2.550847 22 Cl 2.941781 2.956004 3.970624 3.123813 2.523442 11 12 13 14 15 11 H 0.000000 12 H 2.531781 0.000000 13 H 1.810131 2.477039 0.000000 14 O 3.142530 3.379778 1.499912 0.000000 15 C 4.063784 4.166033 2.278522 1.381879 0.000000 16 C 5.041682 4.436568 3.245092 2.307299 1.400000 17 H 5.884710 5.359873 4.089994 2.878391 2.040939 18 H 5.510319 4.813987 3.766978 3.157966 2.040939 19 H 4.825467 3.748195 3.149723 2.336959 2.040939 20 H 4.759233 5.192980 3.087505 2.076046 1.090000 21 H 3.848585 4.060085 2.199814 2.066875 1.115496 22 Cl 3.304772 4.475479 4.149808 5.592154 5.815658 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.016645 2.148089 2.570419 2.882854 0.000000 21 H 1.996599 2.850057 2.079492 2.595633 1.775338 22 Cl 6.696123 7.701465 6.630084 6.701553 6.444913 21 22 21 H 0.000000 22 Cl 4.978136 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.307707 2.013327 0.243898 2 1 0 -1.313201 2.443335 0.237811 3 1 0 0.086280 2.074333 -0.774656 4 6 0 -0.317302 0.574670 0.742559 5 6 0 -0.905466 -0.418481 -0.111083 6 6 0 -1.010748 -1.833435 0.370295 7 1 0 -1.575914 -2.457932 -0.319159 8 1 0 0.003738 -2.240361 0.448518 9 1 0 -1.466421 -1.885190 1.359946 10 1 0 -0.709141 -0.307663 -1.171798 11 1 0 -0.682296 0.493649 1.771455 12 1 0 0.324460 2.638276 0.878743 13 1 0 0.846192 0.217084 0.842041 14 8 0 2.304629 -0.098218 0.994623 15 6 0 2.674524 -0.617600 -0.231349 16 6 0 3.583492 0.210355 -0.900877 17 1 0 4.596203 -0.161842 -0.746001 18 1 0 3.356157 0.212255 -1.966904 19 1 0 3.505814 1.225274 -0.510999 20 1 0 3.118712 -1.611147 -0.170831 21 1 0 1.800660 -0.688259 -0.921060 22 17 0 -3.095826 0.074172 -0.446750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6045196 0.6270288 0.5695998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 449.9691302054 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.87D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8690412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1140 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1155 545. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -772.700030555 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0029 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.47603 -19.01885 -10.22368 -10.16277 -10.15849 Alpha occ. eigenvalues -- -10.14867 -10.14439 -10.12108 -9.39000 -7.15094 Alpha occ. eigenvalues -- -7.14683 -7.14666 -0.91168 -0.81071 -0.73671 Alpha occ. eigenvalues -- -0.72690 -0.72208 -0.63631 -0.56280 -0.55290 Alpha occ. eigenvalues -- -0.46640 -0.44378 -0.43648 -0.43342 -0.41503 Alpha occ. eigenvalues -- -0.40671 -0.37580 -0.36521 -0.35185 -0.34734 Alpha occ. eigenvalues -- -0.33937 -0.32441 -0.31060 -0.27912 -0.26758 Alpha occ. eigenvalues -- -0.26640 -0.19704 -0.18608 Alpha virt. eigenvalues -- -0.03647 0.01161 0.02184 0.02642 0.03161 Alpha virt. eigenvalues -- 0.04602 0.05177 0.05520 0.05952 0.06543 Alpha virt. eigenvalues -- 0.07649 0.08159 0.08631 0.08762 0.09355 Alpha virt. eigenvalues -- 0.10219 0.10750 0.10925 0.11501 0.11992 Alpha virt. eigenvalues -- 0.12514 0.12917 0.14500 0.15274 0.16403 Alpha virt. eigenvalues -- 0.16602 0.17558 0.18345 0.18949 0.19394 Alpha virt. eigenvalues -- 0.20647 0.21298 0.21677 0.21920 0.23137 Alpha virt. eigenvalues -- 0.23779 0.24593 0.25769 0.26664 0.26822 Alpha virt. eigenvalues -- 0.27705 0.28116 0.28612 0.29552 0.29915 Alpha virt. eigenvalues -- 0.30096 0.31898 0.32329 0.33518 0.35068 Alpha virt. eigenvalues -- 0.36835 0.40180 0.40773 0.41848 0.42290 Alpha virt. eigenvalues -- 0.43067 0.44185 0.44655 0.46593 0.47199 Alpha virt. eigenvalues -- 0.48442 0.49081 0.49435 0.50072 0.51256 Alpha virt. eigenvalues -- 0.52169 0.53464 0.54461 0.55389 0.56129 Alpha virt. eigenvalues -- 0.56694 0.57947 0.58857 0.60261 0.61157 Alpha virt. eigenvalues -- 0.62560 0.62873 0.64020 0.64341 0.65043 Alpha virt. eigenvalues -- 0.66380 0.66561 0.67216 0.68411 0.69394 Alpha virt. eigenvalues -- 0.70252 0.71057 0.72134 0.73809 0.74978 Alpha virt. eigenvalues -- 0.76168 0.77168 0.77708 0.78671 0.80544 Alpha virt. eigenvalues -- 0.82759 0.84094 0.88754 0.89771 0.91138 Alpha virt. eigenvalues -- 0.93656 0.94685 0.98983 1.00201 1.02250 Alpha virt. eigenvalues -- 1.03341 1.04810 1.06204 1.08291 1.08884 Alpha virt. eigenvalues -- 1.10978 1.12635 1.16097 1.17010 1.18842 Alpha virt. eigenvalues -- 1.19482 1.21197 1.24944 1.26549 1.27788 Alpha virt. eigenvalues -- 1.28706 1.29873 1.30762 1.32267 1.33146 Alpha virt. eigenvalues -- 1.35293 1.37743 1.42882 1.44247 1.45287 Alpha virt. eigenvalues -- 1.45751 1.48266 1.48949 1.49227 1.50735 Alpha virt. eigenvalues -- 1.60555 1.62192 1.68256 1.72790 1.74262 Alpha virt. eigenvalues -- 1.75608 1.77645 1.80314 1.81192 1.81869 Alpha virt. eigenvalues -- 1.88861 1.89156 1.91335 1.92170 1.95308 Alpha virt. eigenvalues -- 1.98136 1.98452 2.01553 2.03205 2.09654 Alpha virt. eigenvalues -- 2.18898 2.19625 2.19887 2.21396 2.23359 Alpha virt. eigenvalues -- 2.26049 2.26981 2.29036 2.30217 2.31700 Alpha virt. eigenvalues -- 2.32084 2.35274 2.35414 2.36296 2.37371 Alpha virt. eigenvalues -- 2.38156 2.38412 2.39922 2.40393 2.41520 Alpha virt. eigenvalues -- 2.42198 2.43555 2.44859 2.46603 2.47112 Alpha virt. eigenvalues -- 2.49178 2.49870 2.52226 2.53180 2.55483 Alpha virt. eigenvalues -- 2.55772 2.65902 2.66547 2.68897 2.71038 Alpha virt. eigenvalues -- 2.71428 2.72331 2.73274 2.75635 2.80740 Alpha virt. eigenvalues -- 2.81406 2.82844 2.87374 2.91170 2.96548 Alpha virt. eigenvalues -- 2.97822 2.99602 3.03674 3.08702 3.14637 Alpha virt. eigenvalues -- 3.18987 3.21165 3.24009 3.25725 3.28186 Alpha virt. eigenvalues -- 3.28886 3.30745 3.33804 3.34413 3.35499 Alpha virt. eigenvalues -- 3.39861 3.42775 3.44416 3.46862 3.47708 Alpha virt. eigenvalues -- 3.48963 3.53298 3.54199 3.56240 3.58113 Alpha virt. eigenvalues -- 3.59705 3.60923 3.62250 3.63938 3.64753 Alpha virt. eigenvalues -- 3.69093 3.71004 3.72655 3.74987 3.77017 Alpha virt. eigenvalues -- 3.87799 3.96090 4.02614 4.17823 4.20920 Alpha virt. eigenvalues -- 4.24316 4.25735 4.26551 4.27228 4.30783 Alpha virt. eigenvalues -- 4.42681 4.45599 4.50464 4.72989 4.77359 Alpha virt. eigenvalues -- 5.19877 5.31693 5.79898 6.94159 7.13822 Alpha virt. eigenvalues -- 7.15962 7.17896 7.46620 9.82500 23.82112 Alpha virt. eigenvalues -- 23.94871 23.98818 23.99029 24.09258 24.13519 Alpha virt. eigenvalues -- 25.93979 26.02793 26.60438 50.06592 215.82118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369496 0.421181 0.442105 -0.173619 0.201408 -0.101676 2 H 0.421181 0.575283 -0.035605 -0.030891 -0.038079 -0.001467 3 H 0.442105 -0.035605 0.574126 -0.069427 -0.013091 0.002565 4 C -0.173619 -0.030891 -0.069427 6.425714 -0.450074 0.135702 5 C 0.201408 -0.038079 -0.013091 -0.450074 6.050930 -0.201317 6 C -0.101676 -0.001467 0.002565 0.135702 -0.201317 5.490392 7 H 0.001839 0.000018 -0.000006 0.008924 -0.010919 0.382694 8 H -0.003443 -0.000075 0.000095 0.012878 -0.081808 0.429627 9 H -0.000212 0.000147 0.000011 -0.035801 -0.016496 0.427225 10 H -0.000774 0.000025 0.005852 -0.075497 0.449943 -0.022361 11 H -0.021255 -0.005262 0.007806 0.365756 -0.027263 0.001885 12 H 0.407015 -0.032434 -0.029334 -0.051143 0.022127 0.000313 13 H -0.027653 0.004747 -0.003993 0.381106 -0.019610 -0.028007 14 O 0.021377 -0.001634 -0.002243 0.050461 -0.088413 -0.033760 15 C 0.007570 0.001495 0.003866 -0.140892 0.100974 0.014922 16 C -0.009132 -0.000912 -0.001201 0.063418 -0.049345 -0.008481 17 H -0.000407 -0.000002 0.000006 0.001230 -0.000080 -0.000164 18 H -0.000264 0.000014 -0.000045 -0.000266 0.000972 0.000751 19 H 0.004086 -0.000024 -0.000097 -0.003111 -0.001295 -0.000403 20 H 0.003399 -0.000001 -0.000070 0.004096 -0.010641 0.001629 21 H -0.003485 0.000172 0.000445 -0.051407 0.058920 0.002954 22 Cl 0.034832 0.015756 -0.001480 -0.057645 -0.312204 0.136443 7 8 9 10 11 12 1 C 0.001839 -0.003443 -0.000212 -0.000774 -0.021255 0.407015 2 H 0.000018 -0.000075 0.000147 0.000025 -0.005262 -0.032434 3 H -0.000006 0.000095 0.000011 0.005852 0.007806 -0.029334 4 C 0.008924 0.012878 -0.035801 -0.075497 0.365756 -0.051143 5 C -0.010919 -0.081808 -0.016496 0.449943 -0.027263 0.022127 6 C 0.382694 0.429627 0.427225 -0.022361 0.001885 0.000313 7 H 0.546892 -0.025013 -0.029022 -0.007303 -0.000348 0.000009 8 H -0.025013 0.533021 -0.028644 -0.000914 0.000788 0.000014 9 H -0.029022 -0.028644 0.537783 0.005586 0.003320 -0.000017 10 H -0.007303 -0.000914 0.005586 0.559123 0.008749 -0.000216 11 H -0.000348 0.000788 0.003320 0.008749 0.603474 -0.003788 12 H 0.000009 0.000014 -0.000017 -0.000216 -0.003788 0.573081 13 H 0.000611 -0.002859 0.000637 -0.004214 -0.021079 -0.006301 14 O -0.000178 0.012177 -0.001518 0.000464 -0.004411 0.000259 15 C 0.000663 -0.013593 0.001252 -0.002840 0.005604 -0.000345 16 C -0.000054 0.007706 -0.000565 0.003727 -0.001014 0.000560 17 H 0.000000 -0.000011 0.000000 -0.000010 0.000003 -0.000002 18 H -0.000001 -0.000032 0.000001 -0.000018 0.000000 -0.000021 19 H -0.000001 0.000041 -0.000002 0.000002 -0.000029 0.000061 20 H -0.000127 0.001456 -0.000073 0.000118 -0.000039 -0.000029 21 H 0.000243 -0.005100 0.000401 0.001769 0.000829 0.000110 22 Cl -0.007732 0.006767 -0.001195 -0.061073 -0.006245 -0.001496 13 14 15 16 17 18 1 C -0.027653 0.021377 0.007570 -0.009132 -0.000407 -0.000264 2 H 0.004747 -0.001634 0.001495 -0.000912 -0.000002 0.000014 3 H -0.003993 -0.002243 0.003866 -0.001201 0.000006 -0.000045 4 C 0.381106 0.050461 -0.140892 0.063418 0.001230 -0.000266 5 C -0.019610 -0.088413 0.100974 -0.049345 -0.000080 0.000972 6 C -0.028007 -0.033760 0.014922 -0.008481 -0.000164 0.000751 7 H 0.000611 -0.000178 0.000663 -0.000054 0.000000 -0.000001 8 H -0.002859 0.012177 -0.013593 0.007706 -0.000011 -0.000032 9 H 0.000637 -0.001518 0.001252 -0.000565 0.000000 0.000001 10 H -0.004214 0.000464 -0.002840 0.003727 -0.000010 -0.000018 11 H -0.021079 -0.004411 0.005604 -0.001014 0.000003 0.000000 12 H -0.006301 0.000259 -0.000345 0.000560 -0.000002 -0.000021 13 H 0.330343 0.006528 -0.008985 0.001918 -0.000412 0.000223 14 O 0.006528 8.974781 0.121518 -0.078032 0.001572 0.011388 15 C -0.008985 0.121518 5.219451 -0.070337 -0.054093 -0.056418 16 C 0.001918 -0.078032 -0.070337 5.379366 0.425453 0.418577 17 H -0.000412 0.001572 -0.054093 0.425453 0.614591 -0.037136 18 H 0.000223 0.011388 -0.056418 0.418577 -0.037136 0.611579 19 H 0.001079 -0.011165 -0.079532 0.458399 -0.034117 -0.032055 20 H -0.001506 -0.055331 0.391694 -0.050873 -0.027660 0.007851 21 H -0.001449 -0.103772 0.509134 -0.119265 0.013168 -0.021443 22 Cl 0.014187 -0.014096 0.011649 -0.006131 0.000005 0.000130 19 20 21 22 1 C 0.004086 0.003399 -0.003485 0.034832 2 H -0.000024 -0.000001 0.000172 0.015756 3 H -0.000097 -0.000070 0.000445 -0.001480 4 C -0.003111 0.004096 -0.051407 -0.057645 5 C -0.001295 -0.010641 0.058920 -0.312204 6 C -0.000403 0.001629 0.002954 0.136443 7 H -0.000001 -0.000127 0.000243 -0.007732 8 H 0.000041 0.001456 -0.005100 0.006767 9 H -0.000002 -0.000073 0.000401 -0.001195 10 H 0.000002 0.000118 0.001769 -0.061073 11 H -0.000029 -0.000039 0.000829 -0.006245 12 H 0.000061 -0.000029 0.000110 -0.001496 13 H 0.001079 -0.001506 -0.001449 0.014187 14 O -0.011165 -0.055331 -0.103772 -0.014096 15 C -0.079532 0.391694 0.509134 0.011649 16 C 0.458399 -0.050873 -0.119265 -0.006131 17 H -0.034117 -0.027660 0.013168 0.000005 18 H -0.032055 0.007851 -0.021443 0.000130 19 H 0.580687 0.011552 -0.003070 -0.000128 20 H 0.011552 0.746977 -0.073502 -0.000633 21 H -0.003070 -0.073502 0.755844 0.005557 22 Cl -0.000128 -0.000633 0.005557 17.843114 Mulliken charges: 1 1 C -0.572386 2 H 0.127546 3 H 0.119715 4 C -0.309512 5 C 0.435361 6 C -0.629468 7 H 0.138811 8 H 0.156924 9 H 0.137184 10 H 0.139861 11 H 0.092519 12 H 0.121579 13 H 0.384690 14 O -0.805970 15 C 0.037244 16 C -0.363781 17 H 0.098063 18 H 0.096215 19 H 0.109122 20 H 0.051715 21 H 0.032947 22 Cl -0.598380 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.203546 4 C 0.167697 5 C 0.575222 6 C -0.196549 14 O -0.805970 15 C 0.121906 16 C -0.060380 22 Cl -0.598380 Electronic spatial extent (au): = 2062.2241 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7559 Y= -1.1296 Z= -2.2663 Tot= 2.6426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.8635 YY= -64.0616 ZZ= -69.5428 XY= 1.5784 XZ= -12.7383 YZ= 0.7503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3742 YY= 18.4277 ZZ= 12.9465 XY= 1.5784 XZ= -12.7383 YZ= 0.7503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.7878 YYY= -5.1748 ZZZ= -3.1516 XYY= -2.3325 XXY= -7.4954 XXZ= -2.6675 XZZ= -13.7577 YZZ= 0.2692 YYZ= 1.5172 XYZ= 1.0789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2646.1155 YYYY= -525.5236 ZZZZ= -264.2415 XXXY= -16.4682 XXXZ= -70.1427 YYYX= 9.0001 YYYZ= 2.3989 ZZZX= -18.0889 ZZZY= 2.0346 XXYY= -454.9685 XXZZ= -462.9346 YYZZ= -130.8671 XXYZ= 5.1129 YYXZ= 2.0585 ZZXY= 4.9135 N-N= 4.499691302054D+02 E-N=-2.734128646967D+03 KE= 7.704560864876D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005850 0.000035663 -0.000118847 2 1 0.000037516 0.000005332 0.000078752 3 1 -0.000026359 -0.000003195 -0.000001860 4 6 0.000308910 -0.000044872 -0.000002324 5 6 0.000086445 -0.000168618 -0.000567252 6 6 -0.000067557 -0.000011462 -0.000110818 7 1 -0.000022904 0.000013178 0.000060456 8 1 -0.000039436 -0.000043725 -0.000119217 9 1 -0.000000534 0.000011880 0.000067194 10 1 -0.000096497 -0.000008906 0.000030167 11 1 -0.000011983 -0.000019044 0.000007083 12 1 -0.000037883 0.000012323 -0.000015705 13 1 -0.000209370 0.000075478 -0.000616595 14 8 -0.014861072 0.005796046 0.002366803 15 6 -0.041559742 0.044296440 0.044748966 16 6 0.054191712 -0.055129043 -0.036974707 17 1 0.005322527 -0.009743462 -0.004309093 18 1 0.007843521 -0.005721869 -0.006236889 19 1 0.004821670 -0.003346734 -0.000583114 20 1 -0.006840726 0.014213200 -0.001610600 21 1 -0.008836730 0.009677367 0.003587455 22 17 0.000004342 0.000104024 0.000320145 ------------------------------------------------------------------- Cartesian Forces: Max 0.055129043 RMS 0.014586139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113696981 RMS 0.011941157 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 -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00466 0.00788 0.01617 0.01931 Eigenvalues --- 0.02089 0.03348 0.03352 0.05005 0.05519 Eigenvalues --- 0.05615 0.05642 0.05805 0.05960 0.06131 Eigenvalues --- 0.06927 0.06927 0.07318 0.07965 0.08178 Eigenvalues --- 0.11335 0.11396 0.12248 0.12696 0.14005 Eigenvalues --- 0.15749 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17547 0.17738 0.21946 0.22086 0.23162 Eigenvalues --- 0.24969 0.30112 0.32025 0.32567 0.34096 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34991 Eigenvalues --- 0.35467 0.40100 0.45620 0.48760 0.51802 Eigenvectors required to have negative eigenvalues: D19 D20 D21 A38 A39 1 -0.57874 -0.57745 -0.57570 0.01252 0.00526 D10 D16 D13 D12 D18 1 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 RFO step: Lambda0=2.311394576D-03 Lambda=-3.51559222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.14563320 RMS(Int)= 0.00862750 Iteration 2 RMS(Cart)= 0.01883583 RMS(Int)= 0.00087332 Iteration 3 RMS(Cart)= 0.00020523 RMS(Int)= 0.00086459 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00086459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 0.00008 0.00000 0.00021 0.00021 2.06681 R2 2.06698 -0.00003 0.00000 -0.00008 -0.00008 2.06690 R3 2.87741 -0.00009 0.00000 -0.00027 -0.00027 2.87714 R4 2.06424 0.00001 0.00000 0.00003 0.00003 2.06427 R5 2.71292 -0.00016 0.00000 -0.00033 -0.00033 2.71259 R6 2.06872 0.00001 0.00000 0.00004 0.00004 2.06876 R7 2.30785 -0.00037 0.00000 -0.00139 -0.00139 2.30646 R8 2.83138 0.00007 0.00000 0.00026 0.00026 2.83164 R9 2.04923 -0.00010 0.00000 -0.00025 -0.00025 2.04899 R10 4.28974 0.00033 0.00000 0.00284 0.00284 4.29258 R11 2.05690 0.00002 0.00000 0.00006 0.00006 2.05696 R12 2.07086 0.00012 0.00000 0.00032 0.00032 2.07118 R13 2.06121 0.00002 0.00000 0.00004 0.00004 2.06125 R14 2.83442 -0.00097 0.00000 -0.00654 -0.00654 2.82789 R15 2.61137 0.01041 0.00000 0.01981 0.01981 2.63118 R16 2.64562 0.11370 0.00000 0.23021 0.23021 2.87582 R17 2.05980 0.01175 0.00000 0.03050 0.03050 2.09030 R18 2.10798 0.00252 0.00000 0.00706 0.00706 2.11504 R19 2.05980 0.00437 0.00000 0.01133 0.01133 2.07113 R20 2.05980 0.00455 0.00000 0.01182 0.01182 2.07162 R21 2.05980 0.00182 0.00000 0.00473 0.00473 2.06453 A1 1.87975 -0.00001 0.00000 -0.00002 -0.00002 1.87973 A2 1.94716 0.00003 0.00000 0.00017 0.00017 1.94733 A3 1.88638 0.00002 0.00000 0.00012 0.00012 1.88650 A4 1.93899 0.00001 0.00000 0.00004 0.00004 1.93903 A5 1.87636 0.00003 0.00000 0.00010 0.00010 1.87646 A6 1.93250 -0.00007 0.00000 -0.00040 -0.00040 1.93210 A7 2.05046 0.00038 0.00000 0.00157 0.00157 2.05203 A8 1.96041 -0.00018 0.00000 -0.00004 -0.00004 1.96037 A9 1.87268 0.00018 0.00000 0.00117 0.00117 1.87385 A10 1.95095 -0.00004 0.00000 -0.00013 -0.00013 1.95082 A11 1.80924 -0.00051 0.00000 -0.00352 -0.00352 1.80572 A12 1.79201 0.00011 0.00000 0.00059 0.00059 1.79259 A13 2.08410 -0.00024 0.00000 -0.00088 -0.00088 2.08322 A14 2.02279 0.00008 0.00000 0.00027 0.00027 2.02305 A15 1.91039 0.00011 0.00000 0.00044 0.00044 1.91083 A16 2.00809 0.00012 0.00000 0.00041 0.00041 2.00850 A17 1.75652 0.00002 0.00000 -0.00009 -0.00009 1.75643 A18 1.57867 -0.00002 0.00000 0.00014 0.00014 1.57881 A19 1.95498 -0.00001 0.00000 -0.00012 -0.00012 1.95487 A20 1.88447 0.00000 0.00000 0.00033 0.00033 1.88480 A21 1.94515 -0.00003 0.00000 -0.00029 -0.00029 1.94486 A22 1.88898 0.00004 0.00000 0.00033 0.00033 1.88931 A23 1.90771 -0.00002 0.00000 -0.00028 -0.00028 1.90742 A24 1.88006 0.00002 0.00000 0.00007 0.00007 1.88014 A25 1.82248 -0.00132 0.00000 -0.00674 -0.00674 1.81574 A26 1.95605 0.01139 0.00000 0.05285 0.05187 2.00792 A27 1.98495 -0.01083 0.00000 -0.06862 -0.06992 1.91504 A28 1.94191 -0.00832 0.00000 -0.03904 -0.04334 1.89857 A29 1.87657 0.00446 0.00000 0.03476 0.03533 1.91191 A30 1.82388 0.01049 0.00000 0.08150 0.08042 1.90430 A31 1.87112 -0.00576 0.00000 -0.05128 -0.05488 1.81624 A32 1.91063 0.01250 0.00000 0.06445 0.06299 1.97362 A33 1.91063 0.01172 0.00000 0.06108 0.05960 1.97023 A34 1.91063 0.00277 0.00000 0.01206 0.01172 1.92235 A35 1.91063 -0.01094 0.00000 -0.05162 -0.05393 1.85670 A36 1.91063 -0.00839 0.00000 -0.04545 -0.04576 1.86488 A37 1.91063 -0.00766 0.00000 -0.04052 -0.04085 1.86978 A38 3.22853 -0.00087 0.00000 0.00180 0.00181 3.23033 A39 3.14965 -0.00077 0.00000 -0.00100 -0.00100 3.14864 D1 1.22765 0.00013 0.00000 0.00108 0.00108 1.22873 D2 -1.07163 -0.00001 0.00000 -0.00027 -0.00027 -1.07190 D3 -3.02821 -0.00015 0.00000 -0.00162 -0.00162 -3.02983 D4 -0.87010 0.00012 0.00000 0.00097 0.00097 -0.86913 D5 3.11380 -0.00002 0.00000 -0.00039 -0.00039 3.11342 D6 1.15723 -0.00016 0.00000 -0.00173 -0.00173 1.15549 D7 -2.95380 0.00013 0.00000 0.00107 0.00107 -2.95272 D8 1.03011 -0.00001 0.00000 -0.00028 -0.00028 1.02983 D9 -0.92647 -0.00015 0.00000 -0.00163 -0.00163 -0.92810 D10 -3.07929 -0.00001 0.00000 -0.00074 -0.00074 -3.08003 D11 0.68192 0.00001 0.00000 -0.00056 -0.00056 0.68136 D12 -1.07068 -0.00006 0.00000 -0.00109 -0.00109 -1.07177 D13 -0.77574 0.00006 0.00000 0.00064 0.00064 -0.77509 D14 2.98548 0.00008 0.00000 0.00082 0.00082 2.98630 D15 1.23288 0.00002 0.00000 0.00030 0.00030 1.23317 D16 1.14229 -0.00009 0.00000 -0.00054 -0.00054 1.14175 D17 -1.37969 -0.00006 0.00000 -0.00036 -0.00036 -1.38004 D18 -3.13229 -0.00013 0.00000 -0.00089 -0.00089 -3.13317 D19 -1.56377 0.00012 0.00000 -0.19135 -0.19135 -1.75512 D20 0.61971 0.00019 0.00000 -0.19108 -0.19107 0.42864 D21 2.66859 -0.00006 0.00000 -0.19185 -0.19185 2.47674 D22 3.02593 -0.00000 0.00000 -0.00004 -0.00004 3.02590 D23 -1.17907 0.00005 0.00000 0.00051 0.00051 -1.17856 D24 0.88241 0.00005 0.00000 0.00063 0.00063 0.88304 D25 -0.73031 -0.00004 0.00000 -0.00026 -0.00026 -0.73057 D26 1.34787 0.00001 0.00000 0.00028 0.00028 1.34816 D27 -2.87383 0.00002 0.00000 0.00041 0.00041 -2.87343 D28 0.93731 -0.00003 0.00000 -0.00006 -0.00006 0.93726 D29 3.01550 0.00002 0.00000 0.00049 0.00049 3.01599 D30 -1.20621 0.00003 0.00000 0.00061 0.00061 -1.20560 D31 1.98932 0.00313 0.00000 0.03071 0.03059 2.01990 D32 -2.16081 0.00969 0.00000 0.06596 0.06246 -2.09835 D33 -0.04572 -0.01189 0.00000 -0.07988 -0.07626 -0.12197 D34 1.71518 -0.00424 0.00000 -0.05585 -0.05712 1.65806 D35 -2.47361 -0.00280 0.00000 -0.04219 -0.04247 -2.51608 D36 -0.37921 -0.00331 0.00000 -0.04703 -0.04780 -0.42701 D37 -0.47850 -0.00141 0.00000 -0.02950 -0.03002 -0.50852 D38 1.61590 0.00003 0.00000 -0.01585 -0.01537 1.60053 D39 -2.57289 -0.00048 0.00000 -0.02068 -0.02070 -2.59359 D40 -2.46307 -0.00158 0.00000 -0.02354 -0.02325 -2.48632 D41 -0.36868 -0.00015 0.00000 -0.00989 -0.00860 -0.37727 D42 1.72572 -0.00066 0.00000 -0.01473 -0.01393 1.71179 Item Value Threshold Converged? Maximum Force 0.113697 0.000450 NO RMS Force 0.011941 0.000300 NO Maximum Displacement 0.623393 0.001800 NO RMS Displacement 0.160249 0.001200 NO Predicted change in Energy=-1.932308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097660 -0.035215 0.106222 2 1 0 -0.109496 0.012724 1.198817 3 1 0 0.946411 -0.104091 -0.212335 4 6 0 -0.781405 1.175164 -0.514692 5 6 0 -0.113816 2.441621 -0.410269 6 6 0 -0.786940 3.672546 -0.936620 7 1 0 -0.231324 4.576587 -0.694080 8 1 0 -0.843767 3.586967 -2.027815 9 1 0 -1.805560 3.762977 -0.557133 10 1 0 0.963700 2.420493 -0.529302 11 1 0 -1.836341 1.247613 -0.231285 12 1 0 -0.595806 -0.958501 -0.198175 13 1 0 -0.839405 0.982993 -1.718600 14 8 0 -0.920215 0.617382 -3.167451 15 6 0 0.124588 1.327002 -3.753542 16 6 0 1.225789 0.469141 -4.359650 17 1 0 1.091642 0.293172 -5.433079 18 1 0 2.222950 0.908788 -4.240666 19 1 0 1.246860 -0.511339 -3.878222 20 1 0 -0.275759 2.013284 -4.523142 21 1 0 0.571546 2.009073 -2.986937 22 17 0 0.120713 2.996087 1.780038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093710 0.000000 3 H 1.093758 1.766333 0.000000 4 C 1.522518 2.176888 2.171005 0.000000 5 C 2.530166 2.913540 2.764762 1.435442 0.000000 6 C 3.912815 4.291074 4.218066 2.532780 1.498438 7 H 4.682635 4.942342 4.850555 3.450283 2.156951 8 H 4.269777 4.870885 4.486047 2.847846 2.112132 9 H 4.217017 4.474862 4.758828 2.783428 2.151639 10 H 2.749706 3.152062 2.544464 2.143934 1.084277 11 H 2.186909 2.559714 3.093731 1.094741 2.103516 12 H 1.092366 1.769565 1.763136 2.164984 3.440658 13 H 2.217411 3.159986 2.576766 1.220528 2.089451 14 O 3.437938 4.481871 3.568967 2.714318 3.402966 15 C 4.099123 5.129130 3.906861 3.366604 3.532235 16 C 4.685073 5.734793 4.196054 4.394428 4.613332 17 H 5.675045 6.745622 5.237850 5.336361 5.594425 18 H 5.017152 5.985917 4.345449 4.793745 4.741519 19 H 4.232047 5.281161 3.700655 4.274516 4.753747 20 H 5.065480 6.063885 4.955809 4.126233 4.138288 21 H 3.767571 4.687191 3.507764 2.939027 2.701118 22 Cl 3.469602 3.048158 3.776564 3.065186 2.271537 6 7 8 9 10 6 C 0.000000 7 H 1.088496 0.000000 8 H 1.096020 1.770108 0.000000 9 H 1.090768 1.777340 1.766050 0.000000 10 H 2.190499 2.470622 2.621667 3.077636 0.000000 11 H 2.734783 3.724557 3.112121 2.536568 3.050360 12 H 4.693446 5.569198 4.906154 4.887199 3.736216 13 H 2.801418 3.785937 2.622273 3.163981 2.594615 14 O 3.785287 4.718838 3.181674 4.182388 3.709471 15 C 3.777235 4.477363 3.003878 4.458304 3.506501 16 C 5.101962 5.694795 4.409235 5.873463 4.306742 17 H 5.930210 6.523496 5.117687 6.648924 5.346858 18 H 5.254952 5.661668 4.634017 6.159847 4.200617 19 H 5.504023 6.181487 4.958916 6.214233 4.459942 20 H 3.984671 4.608059 3.004292 4.596841 4.201528 21 H 2.969247 3.534674 2.326537 3.825018 2.522503 22 Cl 2.943070 2.956886 3.972292 3.124263 2.524874 11 12 13 14 15 11 H 0.000000 12 H 2.531198 0.000000 13 H 1.809976 2.477990 0.000000 14 O 3.139674 3.377167 1.496452 0.000000 15 C 4.032101 4.287555 2.277852 1.392363 0.000000 16 C 5.198659 4.761748 3.391786 2.459399 1.521820 17 H 6.045056 5.640779 4.242894 3.047253 2.196553 18 H 5.715574 5.270094 3.967914 3.334096 2.194383 19 H 5.089223 4.139821 3.354027 2.544685 2.157438 20 H 4.630519 5.257308 3.040502 2.049820 1.106140 21 H 3.737828 4.236320 2.156919 2.048106 1.119229 22 Cl 3.306454 4.479452 4.149078 5.587434 5.779824 16 17 18 19 20 16 C 0.000000 17 H 1.095997 0.000000 18 H 1.096256 1.755189 0.000000 19 H 1.092501 1.757530 1.760931 0.000000 20 H 2.160036 2.378352 2.746499 3.017949 0.000000 21 H 2.164201 3.032891 2.347254 2.757339 1.754386 22 Cl 6.730707 7.763859 6.710074 6.751752 6.391649 21 22 21 H 0.000000 22 Cl 4.888916 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.423597 2.082552 0.129094 2 1 0 -1.451907 2.452738 0.087341 3 1 0 -0.019965 2.106631 -0.887177 4 6 0 -0.357626 0.677527 0.711857 5 6 0 -0.874626 -0.397759 -0.086243 6 6 0 -0.902859 -1.784946 0.479650 7 1 0 -1.420794 -2.482480 -0.176104 8 1 0 0.132749 -2.125281 0.593438 9 1 0 -1.368813 -1.803739 1.465707 10 1 0 -0.670521 -0.339232 -1.149527 11 1 0 -0.730991 0.635945 1.740121 12 1 0 0.163287 2.778808 0.732467 13 1 0 0.821911 0.392497 0.842769 14 8 0 2.290826 0.172427 1.025054 15 6 0 2.650347 -0.622613 -0.059995 16 6 0 3.619476 0.023791 -1.039223 17 1 0 4.666310 -0.232534 -0.840109 18 1 0 3.424816 -0.258163 -2.080562 19 1 0 3.543309 1.112071 -0.980881 20 1 0 3.072498 -1.578957 0.301586 21 1 0 1.722614 -0.924878 -0.608285 22 17 0 -3.086929 -0.057891 -0.473651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4951007 0.6249540 0.5693819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.8860484205 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.73D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998405 0.055709 0.001450 -0.009039 Ang= 6.47 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1146 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1159 903. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.715795379 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000015100 0.000038908 -0.000134212 2 1 -0.000015145 0.000122036 -0.000052813 3 1 0.000004327 -0.000002991 -0.000029459 4 6 0.000245425 0.000616120 0.000690839 5 6 0.000031216 -0.000553996 -0.000955197 6 6 -0.000785273 0.000664953 -0.000227327 7 1 -0.000059729 0.000022004 0.000066177 8 1 -0.000266564 0.000513639 0.000722758 9 1 -0.000006676 0.000054998 0.000187865 10 1 0.000058046 0.000000616 0.000122711 11 1 0.000003524 -0.000014409 -0.000069458 12 1 0.000014633 -0.000047767 0.000005092 13 1 0.000283910 -0.001403519 -0.000930649 14 8 0.001167613 -0.001571715 -0.003162511 15 6 -0.012739747 0.008449734 0.012034587 16 6 0.009450431 -0.006672722 -0.006049080 17 1 -0.002586155 -0.000176805 0.000953964 18 1 -0.000876888 0.001685989 -0.000000026 19 1 0.000044142 0.000149566 0.002097534 20 1 0.002910071 0.001307403 -0.002143852 21 1 0.003060070 -0.003281501 -0.003494457 22 17 0.000047671 0.000099457 0.000367514 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739747 RMS 0.003096566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008385070 RMS 0.001508418 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 --- -0.00325 0.00466 0.00788 0.01634 0.01930 Eigenvalues --- 0.02061 0.03348 0.03365 0.05005 0.05519 Eigenvalues --- 0.05615 0.05643 0.05805 0.05952 0.06131 Eigenvalues --- 0.06917 0.06924 0.07335 0.07969 0.08178 Eigenvalues --- 0.11334 0.12209 0.12696 0.13156 0.14035 Eigenvalues --- 0.15749 0.15973 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17460 Eigenvalues --- 0.17592 0.17780 0.21963 0.22606 0.23184 Eigenvalues --- 0.25000 0.30112 0.32132 0.32586 0.34101 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34799 0.34813 0.34813 0.34843 0.34991 Eigenvalues --- 0.35467 0.40102 0.45354 0.48823 0.51802 Eigenvectors required to have negative eigenvalues: D19 D21 D20 D33 A28 1 0.57362 0.56788 0.56750 -0.06324 -0.04841 A30 D10 D16 A27 D13 1 0.04325 -0.03939 -0.03938 -0.03475 -0.03177 RFO step: Lambda0=3.453138254D-04 Lambda=-1.64674286D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08447838 RMS(Int)= 0.00401679 Iteration 2 RMS(Cart)= 0.00662096 RMS(Int)= 0.00022755 Iteration 3 RMS(Cart)= 0.00004003 RMS(Int)= 0.00022666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06681 -0.00004 0.00000 -0.00016 -0.00016 2.06665 R2 2.06690 0.00001 0.00000 0.00005 0.00005 2.06695 R3 2.87714 -0.00017 0.00000 -0.00069 -0.00069 2.87645 R4 2.06427 0.00003 0.00000 0.00010 0.00010 2.06437 R5 2.71259 0.00030 0.00000 0.00087 0.00087 2.71346 R6 2.06876 -0.00002 0.00000 -0.00008 -0.00008 2.06868 R7 2.30646 0.00088 0.00000 0.00471 0.00471 2.31117 R8 2.83164 0.00127 0.00000 0.00474 0.00474 2.83638 R9 2.04899 0.00005 0.00000 0.00016 0.00016 2.04915 R10 4.29258 0.00038 0.00000 0.00583 0.00583 4.29841 R11 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R12 2.07118 -0.00074 0.00000 -0.00271 -0.00271 2.06847 R13 2.06125 0.00007 0.00000 0.00026 0.00026 2.06151 R14 2.82789 -0.00021 0.00000 -0.00238 -0.00238 2.82550 R15 2.63118 -0.00128 0.00000 -0.00316 -0.00316 2.62803 R16 2.87582 0.00839 0.00000 0.02398 0.02398 2.89980 R17 2.09030 0.00125 0.00000 0.00466 0.00466 2.09496 R18 2.11504 -0.00318 0.00000 -0.01221 -0.01221 2.10282 R19 2.07113 -0.00059 0.00000 -0.00201 -0.00201 2.06913 R20 2.07162 -0.00013 0.00000 -0.00037 -0.00037 2.07125 R21 2.06453 0.00080 0.00000 0.00287 0.00287 2.06739 A1 1.87973 0.00006 0.00000 0.00010 0.00009 1.87983 A2 1.94733 -0.00018 0.00000 -0.00153 -0.00153 1.94580 A3 1.88650 0.00006 0.00000 0.00059 0.00059 1.88709 A4 1.93903 -0.00001 0.00000 -0.00014 -0.00014 1.93889 A5 1.87646 -0.00002 0.00000 0.00007 0.00007 1.87652 A6 1.93210 0.00010 0.00000 0.00097 0.00097 1.93308 A7 2.05203 0.00040 0.00000 0.00260 0.00261 2.05464 A8 1.96037 0.00038 0.00000 -0.00019 -0.00021 1.96016 A9 1.87385 -0.00140 0.00000 -0.01148 -0.01152 1.86233 A10 1.95082 -0.00092 0.00000 -0.01051 -0.01053 1.94029 A11 1.80572 0.00131 0.00000 0.01780 0.01783 1.82355 A12 1.79259 0.00025 0.00000 0.00356 0.00360 1.79619 A13 2.08322 0.00026 0.00000 0.00104 0.00094 2.08417 A14 2.02305 -0.00019 0.00000 0.00398 0.00389 2.02694 A15 1.91083 -0.00003 0.00000 -0.00626 -0.00629 1.90454 A16 2.00850 0.00034 0.00000 0.00802 0.00794 2.01644 A17 1.75643 -0.00066 0.00000 -0.01024 -0.01024 1.74619 A18 1.57881 0.00005 0.00000 -0.00393 -0.00387 1.57493 A19 1.95487 -0.00010 0.00000 -0.00128 -0.00128 1.95358 A20 1.88480 0.00086 0.00000 0.00760 0.00759 1.89239 A21 1.94486 -0.00022 0.00000 -0.00244 -0.00245 1.94241 A22 1.88931 -0.00027 0.00000 -0.00054 -0.00055 1.88877 A23 1.90742 -0.00003 0.00000 -0.00249 -0.00250 1.90492 A24 1.88014 -0.00023 0.00000 -0.00065 -0.00065 1.87949 A25 1.81574 0.00122 0.00000 0.00929 0.00929 1.82504 A26 2.00792 -0.00456 0.00000 -0.02796 -0.02792 1.98000 A27 1.91504 0.00347 0.00000 0.02785 0.02708 1.94212 A28 1.89857 0.00539 0.00000 0.05356 0.05303 1.95160 A29 1.91191 -0.00151 0.00000 -0.02623 -0.02635 1.88556 A30 1.90430 -0.00317 0.00000 -0.03501 -0.03488 1.86942 A31 1.81624 0.00093 0.00000 0.01201 0.01062 1.82686 A32 1.97362 -0.00222 0.00000 -0.01579 -0.01586 1.95776 A33 1.97023 -0.00152 0.00000 -0.01046 -0.01051 1.95972 A34 1.92235 -0.00098 0.00000 -0.00799 -0.00806 1.91429 A35 1.85670 0.00223 0.00000 0.01763 0.01758 1.87428 A36 1.86488 0.00163 0.00000 0.01110 0.01102 1.87590 A37 1.86978 0.00127 0.00000 0.00846 0.00841 1.87819 A38 3.23033 0.00039 0.00000 0.00306 0.00305 3.23338 A39 3.14864 0.00055 0.00000 0.00158 0.00159 3.15023 D1 1.22873 -0.00053 0.00000 -0.01350 -0.01349 1.21524 D2 -1.07190 0.00006 0.00000 0.00002 0.00004 -1.07187 D3 -3.02983 0.00037 0.00000 0.00242 0.00240 -3.02743 D4 -0.86913 -0.00048 0.00000 -0.01249 -0.01248 -0.88162 D5 3.11342 0.00010 0.00000 0.00103 0.00105 3.11447 D6 1.15549 0.00041 0.00000 0.00343 0.00341 1.15890 D7 -2.95272 -0.00051 0.00000 -0.01312 -0.01311 -2.96584 D8 1.02983 0.00007 0.00000 0.00040 0.00042 1.03024 D9 -0.92810 0.00038 0.00000 0.00280 0.00278 -0.92532 D10 -3.08003 0.00078 0.00000 0.05051 0.05052 -3.02951 D11 0.68136 0.00001 0.00000 0.02632 0.02633 0.70769 D12 -1.07177 0.00005 0.00000 0.03274 0.03276 -1.03901 D13 -0.77509 0.00078 0.00000 0.04167 0.04170 -0.73339 D14 2.98630 0.00001 0.00000 0.01748 0.01751 3.00381 D15 1.23317 0.00005 0.00000 0.02390 0.02394 1.25711 D16 1.14175 0.00137 0.00000 0.05067 0.05063 1.19237 D17 -1.38004 0.00060 0.00000 0.02648 0.02643 -1.35361 D18 -3.13317 0.00064 0.00000 0.03290 0.03286 -3.10031 D19 -1.75512 0.00143 0.00000 -0.16418 -0.16415 -1.91928 D20 0.42864 0.00196 0.00000 -0.15824 -0.15832 0.27031 D21 2.47674 0.00159 0.00000 -0.16049 -0.16044 2.31630 D22 3.02590 -0.00044 0.00000 -0.01120 -0.01121 3.01468 D23 -1.17856 -0.00028 0.00000 -0.00774 -0.00775 -1.18632 D24 0.88304 -0.00016 0.00000 -0.00525 -0.00526 0.87778 D25 -0.73057 0.00014 0.00000 0.01146 0.01149 -0.71908 D26 1.34816 0.00030 0.00000 0.01492 0.01495 1.36310 D27 -2.87343 0.00042 0.00000 0.01741 0.01744 -2.85599 D28 0.93726 -0.00004 0.00000 0.00390 0.00388 0.94114 D29 3.01599 0.00012 0.00000 0.00736 0.00734 3.02333 D30 -1.20560 0.00024 0.00000 0.00986 0.00983 -1.19576 D31 2.01990 0.00047 0.00000 0.04341 0.04329 2.06319 D32 -2.09835 -0.00216 0.00000 0.00995 0.00894 -2.08941 D33 -0.12197 0.00365 0.00000 0.06749 0.06863 -0.05335 D34 1.65806 -0.00141 0.00000 -0.06404 -0.06400 1.59406 D35 -2.51608 -0.00126 0.00000 -0.06041 -0.06037 -2.57645 D36 -0.42701 -0.00134 0.00000 -0.06214 -0.06211 -0.48912 D37 -0.50852 -0.00142 0.00000 -0.05917 -0.05916 -0.56768 D38 1.60053 -0.00127 0.00000 -0.05554 -0.05553 1.54500 D39 -2.59359 -0.00134 0.00000 -0.05727 -0.05727 -2.65086 D40 -2.48632 -0.00003 0.00000 -0.04075 -0.04078 -2.52711 D41 -0.37727 0.00012 0.00000 -0.03711 -0.03715 -0.41443 D42 1.71179 0.00005 0.00000 -0.03885 -0.03890 1.67290 Item Value Threshold Converged? Maximum Force 0.008385 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.329617 0.001800 NO RMS Displacement 0.086018 0.001200 NO Predicted change in Energy=-6.618461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157487 -0.042491 0.165496 2 1 0 -0.203288 0.039232 1.255102 3 1 0 0.893846 -0.151094 -0.116051 4 6 0 -0.783442 1.168768 -0.511245 5 6 0 -0.091855 2.422951 -0.408546 6 6 0 -0.742803 3.668913 -0.934553 7 1 0 -0.174038 4.562167 -0.682664 8 1 0 -0.799569 3.595600 -2.025206 9 1 0 -1.760502 3.774219 -0.556033 10 1 0 0.987382 2.382657 -0.505845 11 1 0 -1.844050 1.280775 -0.264413 12 1 0 -0.673025 -0.959663 -0.128431 13 1 0 -0.805696 0.929069 -1.710340 14 8 0 -0.845630 0.502936 -3.142964 15 6 0 0.093350 1.311240 -3.774617 16 6 0 1.250199 0.524839 -4.405480 17 1 0 1.050144 0.261626 -5.449309 18 1 0 2.193108 1.083214 -4.383406 19 1 0 1.404913 -0.407964 -3.855192 20 1 0 -0.375281 1.927875 -4.567808 21 1 0 0.542996 2.048710 -3.073045 22 17 0 0.117433 2.980891 1.786631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093627 0.000000 3 H 1.093784 1.766348 0.000000 4 C 1.522152 2.175411 2.170601 0.000000 5 C 2.532239 2.908996 2.771798 1.435902 0.000000 6 C 3.915000 4.273201 4.235684 2.536054 1.500946 7 H 4.682149 4.920643 4.865825 3.451944 2.158273 8 H 4.295014 4.874805 4.533238 2.860394 2.118857 9 H 4.202087 4.433425 4.758910 2.782989 2.152222 10 H 2.764555 3.163901 2.565264 2.146946 1.084363 11 H 2.186401 2.557822 3.093272 1.094696 2.096551 12 H 1.092418 1.769918 1.763241 2.165400 3.443588 13 H 2.209720 3.154132 2.568453 1.223021 2.106162 14 O 3.423001 4.468849 3.551863 2.715353 3.425153 15 C 4.173726 5.196544 4.020487 3.382109 3.549737 16 C 4.816353 5.864352 4.356957 4.440203 4.623788 17 H 5.751251 6.824198 5.351487 5.345037 5.602211 18 H 5.242615 6.214932 4.628382 4.884752 4.776553 19 H 4.329040 5.376002 3.782638 4.296157 4.704653 20 H 5.131661 6.123956 5.074538 4.147113 4.198201 21 H 3.918155 4.829886 3.702168 3.016050 2.764533 22 Cl 3.441584 3.006450 3.745977 3.061960 2.274621 6 7 8 9 10 6 C 0.000000 7 H 1.088505 0.000000 8 H 1.094588 1.768604 0.000000 9 H 1.090906 1.775884 1.764587 0.000000 10 H 2.198133 2.475969 2.640622 3.080557 0.000000 11 H 2.713860 3.705592 3.090267 2.511830 3.047859 12 H 4.698768 5.571963 4.936010 4.875971 3.751066 13 H 2.848253 3.828121 2.685063 3.215425 2.603623 14 O 3.861485 4.793899 3.288780 4.269718 3.721247 15 C 3.784671 4.494462 3.012647 4.456716 3.554166 16 C 5.089656 5.673431 4.392815 5.868648 4.327552 17 H 5.933573 6.535608 5.124578 6.646968 5.379641 18 H 5.215362 5.603747 4.563913 6.125465 4.263543 19 H 5.455616 6.104115 4.923120 6.196366 4.379500 20 H 4.045594 4.698333 3.070204 4.628408 4.308506 21 H 2.975144 3.541965 2.300720 3.823458 2.626692 22 Cl 2.935681 2.946660 3.968484 3.105493 2.523914 11 12 13 14 15 11 H 0.000000 12 H 2.531670 0.000000 13 H 1.814547 2.467255 0.000000 14 O 3.144507 3.355055 1.495191 0.000000 15 C 4.009485 4.363370 2.283764 1.390692 0.000000 16 C 5.224389 4.918910 3.413779 2.446819 1.534508 17 H 6.024796 5.724735 4.227234 2.995232 2.195846 18 H 5.770942 5.522035 4.020182 3.333069 2.198091 19 H 5.128478 4.302434 3.357803 2.530208 2.163874 20 H 4.592954 5.304205 3.057449 2.069266 1.108606 21 H 3.765119 4.381754 2.220255 2.079084 1.112766 22 Cl 3.308262 4.451994 4.158238 5.600773 5.806530 16 17 18 19 20 16 C 0.000000 17 H 1.094935 0.000000 18 H 1.096060 1.765651 0.000000 19 H 1.094017 1.765055 1.767448 0.000000 20 H 2.153380 2.363317 2.709996 3.022095 0.000000 21 H 2.144226 3.016206 2.317778 2.718438 1.758452 22 Cl 6.757039 7.786088 6.780778 6.706124 6.459915 21 22 21 H 0.000000 22 Cl 4.966539 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.500798 2.096218 0.062007 2 1 0 -1.544428 2.421233 0.027053 3 1 0 -0.112899 2.112458 -0.960555 4 6 0 -0.368958 0.709595 0.675880 5 6 0 -0.866003 -0.405523 -0.079947 6 6 0 -0.888650 -1.769270 0.546570 7 1 0 -1.402007 -2.496178 -0.080257 8 1 0 0.144365 -2.104352 0.683395 9 1 0 -1.362434 -1.746074 1.528948 10 1 0 -0.671571 -0.384317 -1.146525 11 1 0 -0.726697 0.677222 1.709966 12 1 0 0.064694 2.830823 0.639893 13 1 0 0.828350 0.489781 0.793847 14 8 0 2.308901 0.356794 0.954717 15 6 0 2.676264 -0.610240 0.025248 16 6 0 3.644850 -0.090982 -1.045698 17 1 0 4.692114 -0.234922 -0.760387 18 1 0 3.498137 -0.584609 -2.013249 19 1 0 3.489181 0.981654 -1.194339 20 1 0 3.146801 -1.484330 0.518775 21 1 0 1.793275 -1.028717 -0.507158 22 17 0 -3.087548 -0.110754 -0.469500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4892556 0.6209968 0.5633332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.9765433415 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.72D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999489 0.031634 0.000327 -0.004660 Ang= 3.66 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1110 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1100 943. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -772.716280978 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000503174 0.000004016 -0.000036394 2 1 -0.000000807 0.000057620 -0.000111037 3 1 0.000049601 -0.000041086 -0.000026302 4 6 -0.000568860 0.001160023 0.000694637 5 6 -0.001048829 -0.000449734 -0.000450264 6 6 -0.000207913 0.000122040 0.000313582 7 1 0.000066660 -0.000039147 -0.000056479 8 1 -0.000118124 0.000163204 0.000054878 9 1 0.000154947 -0.000115935 0.000200621 10 1 -0.000058048 0.000239078 -0.000404423 11 1 -0.000206481 -0.000660208 0.000002862 12 1 -0.000010716 0.000057825 -0.000076419 13 1 0.000972614 -0.000058404 -0.000844483 14 8 0.000471908 0.004124322 -0.001416548 15 6 -0.003637221 -0.002138544 0.002251637 16 6 0.004867017 -0.003004063 -0.003345543 17 1 -0.000910167 -0.001091128 0.000690491 18 1 -0.000481734 0.000878595 -0.001158914 19 1 0.000354984 0.001187714 0.000808551 20 1 0.000576775 0.001266387 0.000678233 21 1 -0.000983890 -0.001835649 0.001786797 22 17 0.000215109 0.000173077 0.000444519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867017 RMS 0.001290078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171199 RMS 0.000891591 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 2 3 ITU= 0 0 0 Eigenvalues --- 0.00239 0.00466 0.00790 0.01397 0.01790 Eigenvalues --- 0.01996 0.03346 0.03365 0.05006 0.05519 Eigenvalues --- 0.05615 0.05641 0.05804 0.05974 0.06131 Eigenvalues --- 0.06920 0.06926 0.07351 0.07969 0.08178 Eigenvalues --- 0.11334 0.12217 0.12695 0.13263 0.14102 Eigenvalues --- 0.15749 0.15983 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.17455 Eigenvalues --- 0.17580 0.17761 0.21965 0.22817 0.23183 Eigenvalues --- 0.24995 0.30112 0.32124 0.32584 0.34101 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34800 0.34813 0.34814 0.34843 0.34991 Eigenvalues --- 0.35467 0.40102 0.45329 0.48856 0.51799 Eigenvectors required to have negative eigenvalues: D19 D20 D21 D33 D31 1 -0.40742 -0.40445 -0.39623 0.21588 0.19408 D32 D37 D40 D38 D39 1 0.17613 -0.17391 -0.17139 -0.17124 -0.16962 RFO step: Lambda0=2.543368825D-03 Lambda=-1.49168077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12128805 RMS(Int)= 0.00827929 Iteration 2 RMS(Cart)= 0.02586621 RMS(Int)= 0.00019900 Iteration 3 RMS(Cart)= 0.00035224 RMS(Int)= 0.00003946 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06665 -0.00011 0.00000 0.00003 0.00003 2.06668 R2 2.06695 0.00005 0.00000 -0.00001 -0.00001 2.06695 R3 2.87645 0.00003 0.00000 0.00022 0.00022 2.87667 R4 2.06437 -0.00001 0.00000 -0.00003 -0.00003 2.06434 R5 2.71346 -0.00037 0.00000 -0.00037 -0.00037 2.71309 R6 2.06868 0.00014 0.00000 0.00006 0.00006 2.06874 R7 2.31117 0.00063 0.00000 -0.00129 -0.00129 2.30989 R8 2.83638 -0.00005 0.00000 -0.00152 -0.00152 2.83486 R9 2.04915 -0.00003 0.00000 -0.00006 -0.00006 2.04909 R10 4.29841 0.00049 0.00000 -0.00096 -0.00096 4.29745 R11 2.05698 -0.00000 0.00000 -0.00001 -0.00001 2.05697 R12 2.06847 -0.00006 0.00000 0.00085 0.00085 2.06932 R13 2.06151 -0.00009 0.00000 -0.00010 -0.00010 2.06141 R14 2.82550 -0.00012 0.00000 0.00016 0.00016 2.82566 R15 2.62803 -0.00365 0.00000 0.00071 0.00071 2.62874 R16 2.89980 0.00517 0.00000 -0.00268 -0.00268 2.89712 R17 2.09496 -0.00002 0.00000 -0.00079 -0.00079 2.09417 R18 2.10282 -0.00048 0.00000 0.00391 0.00391 2.10674 R19 2.06913 -0.00023 0.00000 0.00084 0.00084 2.06997 R20 2.07125 0.00001 0.00000 0.00039 0.00039 2.07164 R21 2.06739 -0.00055 0.00000 -0.00094 -0.00094 2.06646 A1 1.87983 0.00002 0.00000 -0.00007 -0.00007 1.87976 A2 1.94580 -0.00006 0.00000 0.00041 0.00041 1.94621 A3 1.88709 0.00010 0.00000 -0.00011 -0.00011 1.88699 A4 1.93889 0.00008 0.00000 0.00006 0.00006 1.93896 A5 1.87652 0.00001 0.00000 0.00002 0.00002 1.87655 A6 1.93308 -0.00014 0.00000 -0.00033 -0.00033 1.93274 A7 2.05464 0.00027 0.00000 -0.00069 -0.00069 2.05395 A8 1.96016 0.00014 0.00000 -0.00047 -0.00047 1.95969 A9 1.86233 -0.00097 0.00000 0.00341 0.00341 1.86574 A10 1.94029 -0.00031 0.00000 0.00229 0.00229 1.94258 A11 1.82355 0.00056 0.00000 -0.00419 -0.00419 1.81936 A12 1.79619 0.00031 0.00000 -0.00060 -0.00060 1.79559 A13 2.08417 0.00018 0.00000 -0.00024 -0.00024 2.08392 A14 2.02694 -0.00001 0.00000 -0.00014 -0.00014 2.02680 A15 1.90454 0.00021 0.00000 0.00088 0.00088 1.90543 A16 2.01644 -0.00009 0.00000 -0.00139 -0.00139 2.01505 A17 1.74619 -0.00040 0.00000 0.00181 0.00181 1.74800 A18 1.57493 0.00001 0.00000 0.00014 0.00014 1.57508 A19 1.95358 -0.00008 0.00000 0.00027 0.00027 1.95385 A20 1.89239 0.00036 0.00000 -0.00190 -0.00191 1.89049 A21 1.94241 -0.00034 0.00000 0.00046 0.00045 1.94287 A22 1.88877 -0.00010 0.00000 0.00034 0.00034 1.88911 A23 1.90492 0.00014 0.00000 0.00047 0.00047 1.90540 A24 1.87949 0.00005 0.00000 0.00035 0.00035 1.87984 A25 1.82504 0.00089 0.00000 -0.00267 -0.00267 1.82236 A26 1.98000 0.00208 0.00000 0.01185 0.01183 1.99184 A27 1.94212 -0.00063 0.00000 -0.01321 -0.01331 1.92881 A28 1.95160 -0.00185 0.00000 -0.01648 -0.01663 1.93497 A29 1.88556 -0.00055 0.00000 0.00868 0.00869 1.89425 A30 1.86942 0.00068 0.00000 0.01663 0.01662 1.88604 A31 1.82686 0.00019 0.00000 -0.00736 -0.00757 1.81929 A32 1.95776 -0.00031 0.00000 0.00768 0.00767 1.96543 A33 1.95972 -0.00028 0.00000 0.00605 0.00603 1.96575 A34 1.91429 -0.00060 0.00000 0.00234 0.00233 1.91662 A35 1.87428 0.00038 0.00000 -0.00698 -0.00701 1.86727 A36 1.87590 0.00038 0.00000 -0.00569 -0.00570 1.87020 A37 1.87819 0.00051 0.00000 -0.00449 -0.00450 1.87370 A38 3.23338 0.00095 0.00000 -0.00494 -0.00494 3.22844 A39 3.15023 0.00123 0.00000 -0.00228 -0.00228 3.14796 D1 1.21524 -0.00006 0.00000 0.00160 0.00160 1.21683 D2 -1.07187 -0.00000 0.00000 -0.00068 -0.00067 -1.07254 D3 -3.02743 0.00011 0.00000 -0.00165 -0.00165 -3.02908 D4 -0.88162 -0.00010 0.00000 0.00136 0.00136 -0.88025 D5 3.11447 -0.00004 0.00000 -0.00091 -0.00091 3.11356 D6 1.15890 0.00007 0.00000 -0.00189 -0.00189 1.15701 D7 -2.96584 -0.00007 0.00000 0.00151 0.00151 -2.96432 D8 1.03024 -0.00001 0.00000 -0.00076 -0.00076 1.02949 D9 -0.92532 0.00010 0.00000 -0.00174 -0.00174 -0.92705 D10 -3.02951 0.00023 0.00000 -0.00577 -0.00577 -3.03528 D11 0.70769 0.00012 0.00000 -0.00226 -0.00226 0.70543 D12 -1.03901 -0.00002 0.00000 -0.00287 -0.00286 -1.04187 D13 -0.73339 0.00038 0.00000 -0.00476 -0.00476 -0.73815 D14 3.00381 0.00026 0.00000 -0.00125 -0.00125 3.00256 D15 1.25711 0.00013 0.00000 -0.00185 -0.00185 1.25526 D16 1.19237 0.00089 0.00000 -0.00662 -0.00663 1.18575 D17 -1.35361 0.00078 0.00000 -0.00311 -0.00312 -1.35673 D18 -3.10031 0.00064 0.00000 -0.00372 -0.00372 -3.10403 D19 -1.91928 0.00157 0.00000 0.23294 0.23295 -1.68633 D20 0.27031 0.00194 0.00000 0.23144 0.23143 0.50175 D21 2.31630 0.00199 0.00000 0.23123 0.23123 2.54753 D22 3.01468 -0.00003 0.00000 -0.00050 -0.00050 3.01419 D23 -1.18632 0.00002 0.00000 -0.00114 -0.00115 -1.18746 D24 0.87778 0.00010 0.00000 -0.00163 -0.00163 0.87615 D25 -0.71908 0.00011 0.00000 -0.00358 -0.00358 -0.72266 D26 1.36310 0.00016 0.00000 -0.00423 -0.00423 1.35888 D27 -2.85599 0.00024 0.00000 -0.00471 -0.00471 -2.86070 D28 0.94114 -0.00010 0.00000 -0.00283 -0.00283 0.93831 D29 3.02333 -0.00004 0.00000 -0.00347 -0.00347 3.01985 D30 -1.19576 0.00004 0.00000 -0.00396 -0.00396 -1.19972 D31 2.06319 0.00122 0.00000 -0.00334 -0.00336 2.05983 D32 -2.08941 0.00155 0.00000 0.00674 0.00655 -2.08286 D33 -0.05335 0.00020 0.00000 -0.02146 -0.02126 -0.07460 D34 1.59406 -0.00074 0.00000 -0.00483 -0.00485 1.58921 D35 -2.57645 -0.00067 0.00000 -0.00398 -0.00399 -2.58044 D36 -0.48912 -0.00062 0.00000 -0.00416 -0.00418 -0.49331 D37 -0.56768 -0.00095 0.00000 -0.00236 -0.00236 -0.57004 D38 1.54500 -0.00088 0.00000 -0.00151 -0.00150 1.54350 D39 -2.65086 -0.00083 0.00000 -0.00169 -0.00169 -2.65255 D40 -2.52711 -0.00123 0.00000 -0.00588 -0.00587 -2.53297 D41 -0.41443 -0.00116 0.00000 -0.00503 -0.00501 -0.41944 D42 1.67290 -0.00111 0.00000 -0.00521 -0.00519 1.66770 Item Value Threshold Converged? Maximum Force 0.005171 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.591026 0.001800 NO RMS Displacement 0.144516 0.001200 NO Predicted change in Energy=-5.279674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076163 -0.008011 0.070235 2 1 0 -0.088462 0.025626 1.163290 3 1 0 0.968802 -0.056047 -0.249291 4 6 0 -0.778630 1.200121 -0.533301 5 6 0 -0.139504 2.478788 -0.399941 6 6 0 -0.859248 3.713083 -0.857015 7 1 0 -0.323216 4.620687 -0.585421 8 1 0 -0.943275 3.678246 -1.948268 9 1 0 -1.869422 3.757588 -0.447717 10 1 0 0.936636 2.490851 -0.532400 11 1 0 -1.834386 1.251580 -0.248413 12 1 0 -0.559815 -0.934871 -0.246545 13 1 0 -0.830862 1.014469 -1.740330 14 8 0 -0.898018 0.659761 -3.191369 15 6 0 0.189413 1.315862 -3.758905 16 6 0 1.223843 0.379890 -4.394729 17 1 0 1.025708 0.191683 -5.455474 18 1 0 2.245743 0.770457 -4.324174 19 1 0 1.208996 -0.588535 -3.887064 20 1 0 -0.150777 2.038609 -4.527011 21 1 0 0.712253 1.945795 -3.002146 22 17 0 0.117088 2.958838 1.808070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093641 0.000000 3 H 1.093780 1.766313 0.000000 4 C 1.522268 2.175820 2.170746 0.000000 5 C 2.531649 2.909347 2.770637 1.435707 0.000000 6 C 3.914021 4.274703 4.232900 2.535008 1.500144 7 H 4.681427 4.922162 4.863552 3.451142 2.157750 8 H 4.291239 4.873822 4.526313 2.858381 2.117089 9 H 4.202831 4.437871 4.758014 2.781688 2.151796 10 H 2.762833 3.162836 2.562787 2.146654 1.084329 11 H 2.186197 2.558148 3.093179 1.094728 2.098005 12 H 1.092401 1.769848 1.763238 2.165249 3.442856 13 H 2.212054 3.155943 2.570602 1.222340 2.102105 14 O 3.429202 4.474434 3.557137 2.715063 3.417056 15 C 4.060232 5.096070 3.847984 3.369722 3.569765 16 C 4.666518 5.721820 4.176092 4.426432 4.714066 17 H 5.638037 6.713940 5.212385 5.338574 5.669831 18 H 5.030714 6.009621 4.349524 4.868487 4.899735 19 H 4.201055 5.250397 3.684377 4.289252 4.836006 20 H 5.032782 6.036183 4.892845 4.128799 4.150493 21 H 3.725383 4.656077 3.413415 2.978919 2.789452 22 Cl 3.443778 3.010270 3.748024 3.062256 2.274115 6 7 8 9 10 6 C 0.000000 7 H 1.088502 0.000000 8 H 1.095038 1.769187 0.000000 9 H 1.090851 1.776134 1.765134 0.000000 10 H 2.196458 2.475124 2.636031 3.079895 0.000000 11 H 2.716669 3.707841 3.093912 2.514165 3.048771 12 H 4.697426 5.570910 4.931912 4.875932 3.749220 13 H 2.839642 3.820513 2.674244 3.205332 2.600547 14 O 3.843629 4.776012 3.264751 4.250621 3.713349 15 C 3.907342 4.610386 3.184690 4.600521 3.514154 16 C 5.288181 5.906655 4.643353 6.046159 4.410921 17 H 6.090906 6.719605 5.322923 6.795225 5.434221 18 H 5.506470 5.949966 4.926460 6.394095 4.364752 19 H 5.653561 6.354882 5.157192 6.339918 4.561860 20 H 4.095688 4.715188 3.156957 4.748607 4.164601 21 H 3.192884 3.750707 2.617789 4.058663 2.539109 22 Cl 2.936800 2.946931 3.968878 3.110112 2.523583 11 12 13 14 15 11 H 0.000000 12 H 2.530831 0.000000 13 H 1.813587 2.470787 0.000000 14 O 3.144522 3.365891 1.495273 0.000000 15 C 4.052585 4.238374 2.281763 1.391068 0.000000 16 C 5.225375 4.702920 3.416187 2.455341 1.533089 17 H 6.034650 5.560211 4.233925 3.007656 2.200344 18 H 5.787120 5.235108 4.025082 3.343462 2.201248 19 H 5.088023 4.062268 3.367360 2.545928 2.163956 20 H 4.664799 5.227933 3.045811 2.059983 1.108187 21 H 3.814492 4.184463 2.200170 2.069459 1.114838 22 Cl 3.309396 4.454280 4.155758 5.595586 5.804810 16 17 18 19 20 16 C 0.000000 17 H 1.095381 0.000000 18 H 1.096267 1.761620 0.000000 19 H 1.093522 1.761319 1.764304 0.000000 20 H 2.158338 2.378507 2.718945 3.026615 0.000000 21 H 2.157098 3.032158 2.341105 2.729957 1.754607 22 Cl 6.808127 7.825714 6.850153 6.797843 6.407170 21 22 21 H 0.000000 22 Cl 4.951631 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.382917 2.035823 0.219859 2 1 0 -1.403207 2.428707 0.193393 3 1 0 0.022805 2.095357 -0.794143 4 6 0 -0.348815 0.605767 0.740509 5 6 0 -0.900236 -0.422130 -0.096520 6 6 0 -1.012466 -1.821375 0.432584 7 1 0 -1.559426 -2.471114 -0.248233 8 1 0 -0.001977 -2.225374 0.554255 9 1 0 -1.496399 -1.838108 1.410074 10 1 0 -0.686798 -0.340427 -1.156491 11 1 0 -0.724907 0.528192 1.765676 12 1 0 0.217637 2.692556 0.853402 13 1 0 0.828397 0.298451 0.858172 14 8 0 2.293159 0.048303 1.024726 15 6 0 2.663568 -0.624724 -0.134973 16 6 0 3.696847 0.119661 -0.988546 17 1 0 4.727316 -0.147976 -0.730936 18 1 0 3.574751 -0.071916 -2.061016 19 1 0 3.595938 1.197811 -0.836226 20 1 0 3.065901 -1.627844 0.109887 21 1 0 1.774191 -0.834426 -0.773641 22 17 0 -3.092670 0.033621 -0.492909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265362 0.6142462 0.5615933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.6619884245 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.81D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998028 -0.061831 0.002450 0.010514 Ang= -7.20 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1478 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1505 733. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.717040809 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000371870 -0.000072564 -0.000140349 2 1 0.000024792 0.000093904 -0.000069434 3 1 0.000039049 -0.000046663 -0.000007971 4 6 -0.000323124 0.000713398 0.000573335 5 6 -0.000815518 -0.000389273 -0.000304716 6 6 0.000398157 -0.000386193 0.000170984 7 1 0.000046137 -0.000050365 -0.000148672 8 1 0.000098181 -0.000176393 -0.000570120 9 1 0.000100971 -0.000114863 -0.000002457 10 1 -0.000161346 0.000200094 -0.000146590 11 1 -0.000153285 -0.000516755 -0.000034056 12 1 0.000043990 0.000104972 -0.000062540 13 1 0.000411950 0.000139465 -0.000989996 14 8 0.002028334 0.001427941 -0.001546711 15 6 -0.007324748 0.002295830 0.003806566 16 6 0.005090101 -0.004400350 -0.003230819 17 1 -0.001904572 -0.000256500 0.000879105 18 1 -0.000667103 0.001523901 -0.000585146 19 1 0.000363485 0.000706756 0.001395032 20 1 0.001889967 0.000821878 -0.000422684 21 1 0.000176761 -0.001850619 0.000639179 22 17 0.000265950 0.000232398 0.000798059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324748 RMS 0.001562949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004082054 RMS 0.000761803 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 --- 0.00244 0.00361 0.00472 0.00790 0.01826 Eigenvalues --- 0.02118 0.03347 0.03606 0.05007 0.05519 Eigenvalues --- 0.05615 0.05649 0.05827 0.06009 0.06131 Eigenvalues --- 0.06918 0.06926 0.07337 0.07993 0.08181 Eigenvalues --- 0.11336 0.12376 0.12696 0.13271 0.14139 Eigenvalues --- 0.15753 0.15977 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16100 0.17471 Eigenvalues --- 0.17552 0.17748 0.21966 0.22940 0.23176 Eigenvalues --- 0.25034 0.30113 0.32095 0.32602 0.34106 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34783 0.34813 0.34813 0.34848 0.34991 Eigenvalues --- 0.35467 0.40101 0.44699 0.48748 0.51810 Eigenvectors required to have negative eigenvalues: D37 D38 D39 D34 D40 1 -0.32508 -0.32249 -0.32045 -0.31104 -0.30888 D35 D36 D41 D42 D19 1 -0.30844 -0.30640 -0.30629 -0.30425 0.13545 RFO step: Lambda0=5.067275238D-03 Lambda=-2.16899663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02051465 RMS(Int)= 0.00012910 Iteration 2 RMS(Cart)= 0.00016666 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06668 -0.00007 0.00000 -0.00012 -0.00012 2.06657 R2 2.06695 0.00003 0.00000 0.00005 0.00005 2.06699 R3 2.87667 0.00003 0.00000 0.00005 0.00005 2.87672 R4 2.06434 -0.00008 0.00000 -0.00014 -0.00014 2.06420 R5 2.71309 -0.00065 0.00000 -0.00098 -0.00098 2.71211 R6 2.06874 0.00012 0.00000 0.00021 0.00021 2.06894 R7 2.30989 -0.00003 0.00000 -0.00005 -0.00005 2.30984 R8 2.83486 -0.00074 0.00000 -0.00136 -0.00136 2.83350 R9 2.04909 -0.00014 0.00000 -0.00023 -0.00023 2.04885 R10 4.29745 0.00085 0.00000 0.00442 0.00442 4.30187 R11 2.05697 -0.00005 0.00000 -0.00009 -0.00009 2.05688 R12 2.06932 0.00057 0.00000 0.00094 0.00094 2.07026 R13 2.06141 -0.00010 0.00000 -0.00018 -0.00018 2.06123 R14 2.82566 -0.00097 0.00000 -0.00416 -0.00416 2.82150 R15 2.62874 -0.00338 0.00000 -0.00411 -0.00411 2.62463 R16 2.89712 0.00408 0.00000 0.00555 0.00555 2.90267 R17 2.09417 0.00025 0.00000 0.00044 0.00044 2.09461 R18 2.10674 -0.00052 0.00000 -0.00089 -0.00089 2.10585 R19 2.06997 -0.00047 0.00000 -0.00076 -0.00076 2.06921 R20 2.07164 -0.00011 0.00000 -0.00016 -0.00016 2.07148 R21 2.06646 0.00002 0.00000 0.00003 0.00003 2.06648 A1 1.87976 0.00001 0.00000 0.00007 0.00007 1.87983 A2 1.94621 -0.00010 0.00000 -0.00028 -0.00028 1.94593 A3 1.88699 0.00011 0.00000 0.00038 0.00038 1.88737 A4 1.93896 0.00009 0.00000 0.00030 0.00030 1.93925 A5 1.87655 -0.00001 0.00000 -0.00010 -0.00010 1.87645 A6 1.93274 -0.00010 0.00000 -0.00036 -0.00036 1.93238 A7 2.05395 0.00001 0.00000 0.00003 0.00003 2.05399 A8 1.95969 -0.00020 0.00000 -0.00000 -0.00000 1.95968 A9 1.86574 0.00053 0.00000 0.00184 0.00183 1.86757 A10 1.94258 0.00047 0.00000 0.00210 0.00210 1.94468 A11 1.81936 -0.00086 0.00000 -0.00435 -0.00435 1.81502 A12 1.79559 -0.00000 0.00000 -0.00004 -0.00004 1.79555 A13 2.08392 -0.00035 0.00000 -0.00078 -0.00078 2.08314 A14 2.02680 0.00028 0.00000 0.00012 0.00011 2.02691 A15 1.90543 0.00028 0.00000 0.00198 0.00198 1.90741 A16 2.01505 -0.00021 0.00000 -0.00174 -0.00174 2.01331 A17 1.74800 0.00035 0.00000 0.00197 0.00197 1.74997 A18 1.57508 -0.00015 0.00000 -0.00008 -0.00008 1.57499 A19 1.95385 0.00007 0.00000 0.00033 0.00033 1.95417 A20 1.89049 -0.00032 0.00000 -0.00131 -0.00131 1.88918 A21 1.94287 -0.00008 0.00000 -0.00014 -0.00014 1.94273 A22 1.88911 0.00005 0.00000 -0.00001 -0.00001 1.88910 A23 1.90540 0.00010 0.00000 0.00065 0.00065 1.90604 A24 1.87984 0.00017 0.00000 0.00048 0.00048 1.88032 A25 1.82236 -0.00130 0.00000 -0.00436 -0.00436 1.81801 A26 1.99184 -0.00037 0.00000 -0.00091 -0.00091 1.99093 A27 1.92881 0.00115 0.00000 0.00464 0.00464 1.93345 A28 1.93497 0.00035 0.00000 0.00003 0.00002 1.93499 A29 1.89425 -0.00097 0.00000 -0.00309 -0.00309 1.89116 A30 1.88604 -0.00060 0.00000 -0.00261 -0.00261 1.88343 A31 1.81929 0.00047 0.00000 0.00201 0.00200 1.82130 A32 1.96543 -0.00155 0.00000 -0.00491 -0.00491 1.96052 A33 1.96575 -0.00113 0.00000 -0.00353 -0.00353 1.96222 A34 1.91662 -0.00058 0.00000 -0.00177 -0.00177 1.91485 A35 1.86727 0.00145 0.00000 0.00440 0.00439 1.87166 A36 1.87020 0.00110 0.00000 0.00344 0.00344 1.87364 A37 1.87370 0.00096 0.00000 0.00316 0.00316 1.87686 A38 3.22844 -0.00121 0.00000 -0.00130 -0.00130 3.22714 A39 3.14796 0.00007 0.00000 0.00032 0.00032 3.14828 D1 1.21683 0.00040 0.00000 0.03006 0.03006 1.24690 D2 -1.07254 -0.00011 0.00000 0.02687 0.02687 -1.04568 D3 -3.02908 -0.00030 0.00000 0.02588 0.02587 -3.00321 D4 -0.88025 0.00039 0.00000 0.02996 0.02996 -0.85030 D5 3.11356 -0.00011 0.00000 0.02676 0.02676 3.14032 D6 1.15701 -0.00031 0.00000 0.02577 0.02577 1.18278 D7 -2.96432 0.00041 0.00000 0.03012 0.03012 -2.93420 D8 1.02949 -0.00009 0.00000 0.02692 0.02692 1.05641 D9 -0.92705 -0.00029 0.00000 0.02593 0.02593 -0.90112 D10 -3.03528 -0.00055 0.00000 -0.00936 -0.00936 -3.04464 D11 0.70543 -0.00000 0.00000 -0.00467 -0.00467 0.70076 D12 -1.04187 -0.00010 0.00000 -0.00573 -0.00573 -1.04761 D13 -0.73815 -0.00035 0.00000 -0.00713 -0.00713 -0.74528 D14 3.00256 0.00019 0.00000 -0.00245 -0.00244 3.00012 D15 1.25526 0.00010 0.00000 -0.00351 -0.00351 1.25175 D16 1.18575 -0.00060 0.00000 -0.00852 -0.00853 1.17722 D17 -1.35673 -0.00005 0.00000 -0.00384 -0.00384 -1.36057 D18 -3.10403 -0.00015 0.00000 -0.00490 -0.00490 -3.10893 D19 -1.68633 0.00043 0.00000 -0.01396 -0.01396 -1.70028 D20 0.50175 0.00033 0.00000 -0.01503 -0.01503 0.48671 D21 2.54753 0.00023 0.00000 -0.01484 -0.01484 2.53269 D22 3.01419 0.00036 0.00000 0.00614 0.00614 3.02032 D23 -1.18746 0.00026 0.00000 0.00548 0.00548 -1.18198 D24 0.87615 0.00023 0.00000 0.00517 0.00517 0.88132 D25 -0.72266 -0.00002 0.00000 0.00209 0.00209 -0.72057 D26 1.35888 -0.00012 0.00000 0.00143 0.00143 1.36031 D27 -2.86070 -0.00015 0.00000 0.00112 0.00112 -2.85958 D28 0.93831 -0.00007 0.00000 0.00258 0.00258 0.94089 D29 3.01985 -0.00017 0.00000 0.00192 0.00192 3.02177 D30 -1.19972 -0.00020 0.00000 0.00161 0.00161 -1.19811 D31 2.05983 0.00016 0.00000 -0.00813 -0.00812 2.05170 D32 -2.08286 -0.00051 0.00000 -0.00928 -0.00928 -2.09214 D33 -0.07460 0.00095 0.00000 -0.00404 -0.00404 -0.07864 D34 1.58921 -0.00062 0.00000 0.02647 0.02647 1.61568 D35 -2.58044 -0.00069 0.00000 0.02601 0.02601 -2.55443 D36 -0.49331 -0.00061 0.00000 0.02650 0.02650 -0.46680 D37 -0.57004 -0.00111 0.00000 0.02343 0.02343 -0.54661 D38 1.54350 -0.00118 0.00000 0.02297 0.02297 1.56647 D39 -2.65255 -0.00110 0.00000 0.02346 0.02346 -2.62909 D40 -2.53297 -0.00087 0.00000 0.02391 0.02390 -2.50907 D41 -0.41944 -0.00095 0.00000 0.02344 0.02345 -0.39599 D42 1.66770 -0.00087 0.00000 0.02394 0.02394 1.69164 Item Value Threshold Converged? Maximum Force 0.004082 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.066789 0.001800 NO RMS Displacement 0.020554 0.001200 NO Predicted change in Energy= 2.025010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077755 -0.013755 0.076582 2 1 0 -0.111618 0.010137 1.169376 3 1 0 0.973578 -0.051193 -0.222930 4 6 0 -0.777897 1.194384 -0.529698 5 6 0 -0.133132 2.470556 -0.405488 6 6 0 -0.845514 3.702967 -0.876597 7 1 0 -0.303816 4.610670 -0.617025 8 1 0 -0.929953 3.654273 -1.967788 9 1 0 -1.855087 3.758109 -0.467362 10 1 0 0.942886 2.476904 -0.538321 11 1 0 -1.833049 1.249877 -0.242917 12 1 0 -0.548079 -0.941128 -0.258016 13 1 0 -0.833033 1.007299 -1.736351 14 8 0 -0.904954 0.653286 -3.185063 15 6 0 0.172194 1.321961 -3.752206 16 6 0 1.222077 0.395922 -4.384328 17 1 0 1.038755 0.225710 -5.450348 18 1 0 2.240048 0.791180 -4.288830 19 1 0 1.199472 -0.579125 -3.889764 20 1 0 -0.172203 2.038017 -4.525026 21 1 0 0.687201 1.958181 -2.996027 22 17 0 0.126586 2.970237 1.800209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093580 0.000000 3 H 1.093806 1.766332 0.000000 4 C 1.522293 2.175597 2.170999 0.000000 5 C 2.531257 2.921357 2.759955 1.435188 0.000000 6 C 3.913059 4.285045 4.222570 2.533357 1.499423 7 H 4.681613 4.938935 4.849743 3.450128 2.157306 8 H 4.284871 4.877623 4.516463 2.853467 2.115866 9 H 4.204967 4.445885 4.750987 2.781530 2.150989 10 H 2.761014 3.180118 2.547879 2.146166 1.084205 11 H 2.186299 2.548501 3.093597 1.094837 2.099096 12 H 1.092328 1.769986 1.763138 2.164957 3.439988 13 H 2.213532 3.155634 2.583543 1.222315 2.098137 14 O 3.430383 4.472602 3.577626 2.712913 3.409431 15 C 4.062786 5.101314 3.870860 3.362069 3.551481 16 C 4.664453 5.724614 4.192720 4.415384 4.687416 17 H 5.643660 6.722394 5.235153 5.333981 5.644756 18 H 5.007690 5.994362 4.341093 4.837525 4.851045 19 H 4.205098 5.259380 3.711524 4.283149 4.818357 20 H 5.039195 6.045014 4.917891 4.128103 4.142368 21 H 3.730230 4.667288 3.436519 2.968616 2.765207 22 Cl 3.452080 3.035933 3.733568 3.065976 2.276452 6 7 8 9 10 6 C 0.000000 7 H 1.088457 0.000000 8 H 1.095535 1.769548 0.000000 9 H 1.090758 1.776429 1.765767 0.000000 10 H 2.194547 2.472533 2.633838 3.078178 0.000000 11 H 2.719270 3.711258 3.093846 2.518351 3.049373 12 H 4.694542 5.568753 4.918013 4.882103 3.739584 13 H 2.829480 3.810149 2.658839 3.197168 2.597865 14 O 3.825324 4.755741 3.238566 4.234216 3.707471 15 C 3.869631 4.568539 3.136647 4.564525 3.500988 16 C 5.245537 5.855341 4.592140 6.009648 4.381803 17 H 6.046568 6.662686 5.268689 6.758870 5.404172 18 H 5.444496 5.877236 4.861425 6.338488 4.311683 19 H 5.621161 6.317013 5.113717 6.313063 4.542831 20 H 4.066502 4.680634 3.118644 4.717569 4.162916 21 H 3.144118 3.698305 2.559139 4.012122 2.524830 22 Cl 2.940606 2.952844 3.972654 3.112821 2.525559 11 12 13 14 15 11 H 0.000000 12 H 2.540055 0.000000 13 H 1.813621 2.462324 0.000000 14 O 3.142214 3.352181 1.493072 0.000000 15 C 4.042438 4.224894 2.274459 1.388893 0.000000 16 C 5.216735 4.684827 3.407204 2.455348 1.536028 17 H 6.034361 5.553365 4.231813 3.015351 2.199178 18 H 5.759335 5.198269 4.000710 3.335918 2.201298 19 H 5.083397 4.046550 3.359316 2.538512 2.165259 20 H 4.660046 5.217659 3.045617 2.061529 1.108421 21 H 3.799075 4.174759 2.191363 2.067231 1.114367 22 Cl 3.312730 4.471045 4.157073 5.593325 5.792082 16 17 18 19 20 16 C 0.000000 17 H 1.094979 0.000000 18 H 1.096181 1.764082 0.000000 19 H 1.093536 1.763239 1.766292 0.000000 20 H 2.158770 2.367931 2.725683 3.022330 0.000000 21 H 2.157342 3.024688 2.333359 2.738450 1.755787 22 Cl 6.787908 7.806092 6.803779 6.791528 6.400540 21 22 21 H 0.000000 22 Cl 4.933805 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.388636 2.046441 0.204500 2 1 0 -1.407348 2.444093 0.200522 3 1 0 -0.008542 2.095054 -0.819988 4 6 0 -0.348391 0.620956 0.737181 5 6 0 -0.891846 -0.416464 -0.092386 6 6 0 -0.986384 -1.813232 0.444616 7 1 0 -1.523561 -2.474415 -0.232892 8 1 0 0.030137 -2.202298 0.569153 9 1 0 -1.470708 -1.830291 1.421802 10 1 0 -0.679807 -0.340156 -1.152913 11 1 0 -0.723934 0.550441 1.763175 12 1 0 0.231229 2.705365 0.816682 13 1 0 0.829517 0.317167 0.856756 14 8 0 2.292323 0.069917 1.025073 15 6 0 2.653276 -0.626977 -0.120822 16 6 0 3.676816 0.104135 -1.002424 17 1 0 4.707793 -0.176457 -0.762983 18 1 0 3.525978 -0.093464 -2.070045 19 1 0 3.589205 1.183664 -0.851549 20 1 0 3.064093 -1.623398 0.137966 21 1 0 1.759315 -0.850971 -0.747301 22 17 0 -3.091233 0.014539 -0.491351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5177230 0.6173035 0.5640938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.0025177661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.78D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.005662 -0.000838 -0.001169 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1201 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1288 74. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.716926004 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000230913 -0.000015386 -0.000207166 2 1 0.000114765 0.000064225 -0.000033038 3 1 -0.000014820 -0.000029873 -0.000048302 4 6 -0.000017745 0.000759673 0.000977244 5 6 -0.000692463 -0.000512694 -0.000788788 6 6 0.000119373 -0.000083249 0.000009469 7 1 0.000017220 0.000007964 -0.000081935 8 1 0.000032783 -0.000072783 -0.000151846 9 1 0.000010178 -0.000015322 -0.000013005 10 1 -0.000059530 0.000061563 0.000030268 11 1 -0.000077251 -0.000446508 -0.000182974 12 1 -0.000006423 0.000004254 0.000064457 13 1 0.000255172 -0.000177613 -0.001146186 14 8 0.001029713 0.001354668 -0.001276226 15 6 -0.005527740 0.001518992 0.003053366 16 6 0.004137148 -0.003319028 -0.002602348 17 1 -0.001422533 -0.000608289 0.000659441 18 1 -0.000572618 0.001136184 -0.000853616 19 1 0.000478763 0.000801973 0.001215830 20 1 0.001515908 0.000876443 -0.000079284 21 1 0.000219839 -0.001525372 0.000662173 22 17 0.000229348 0.000220176 0.000792466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527740 RMS 0.001233936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656814 RMS 0.000594409 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 --- 0.00060 0.00311 0.00765 0.00787 0.01806 Eigenvalues --- 0.02039 0.03344 0.03536 0.05007 0.05519 Eigenvalues --- 0.05615 0.05647 0.05816 0.05992 0.06131 Eigenvalues --- 0.06914 0.06926 0.07313 0.07987 0.08088 Eigenvalues --- 0.11235 0.12324 0.12687 0.13184 0.14150 Eigenvalues --- 0.15750 0.15903 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16884 Eigenvalues --- 0.17550 0.17747 0.21967 0.22921 0.23157 Eigenvalues --- 0.25002 0.30113 0.32039 0.32595 0.34104 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34760 0.34808 0.34813 0.34844 0.34991 Eigenvalues --- 0.35467 0.40034 0.42928 0.48523 0.51792 Eigenvectors required to have negative eigenvalues: D37 D38 D34 D35 D40 1 0.29939 0.29921 0.29767 0.29748 0.29684 D41 D39 D36 D42 D6 1 0.29665 0.29659 0.29486 0.29403 0.13368 RFO step: Lambda0=2.854215019D-03 Lambda=-6.93918519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09284428 RMS(Int)= 0.00461489 Iteration 2 RMS(Cart)= 0.00667719 RMS(Int)= 0.00003250 Iteration 3 RMS(Cart)= 0.00002993 RMS(Int)= 0.00002864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 -0.00004 0.00000 -0.00009 -0.00009 2.06648 R2 2.06699 -0.00001 0.00000 -0.00033 -0.00033 2.06666 R3 2.87672 0.00002 0.00000 0.00034 0.00034 2.87705 R4 2.06420 -0.00001 0.00000 -0.00003 -0.00003 2.06417 R5 2.71211 -0.00051 0.00000 -0.00457 -0.00457 2.70754 R6 2.06894 0.00001 0.00000 -0.00035 -0.00035 2.06859 R7 2.30984 0.00033 0.00000 0.00368 0.00368 2.31352 R8 2.83350 -0.00015 0.00000 -0.00188 -0.00188 2.83162 R9 2.04885 -0.00006 0.00000 -0.00058 -0.00058 2.04827 R10 4.30187 0.00084 0.00000 0.02968 0.02968 4.33155 R11 2.05688 -0.00000 0.00000 0.00010 0.00010 2.05699 R12 2.07026 0.00015 0.00000 0.00172 0.00172 2.07198 R13 2.06123 -0.00002 0.00000 0.00003 0.00003 2.06126 R14 2.82150 -0.00082 0.00000 -0.02423 -0.02423 2.79727 R15 2.62463 -0.00226 0.00000 -0.01097 -0.01097 2.61366 R16 2.90267 0.00366 0.00000 0.02263 0.02263 2.92531 R17 2.09461 0.00015 0.00000 0.00121 0.00121 2.09582 R18 2.10585 -0.00032 0.00000 0.00103 0.00103 2.10687 R19 2.06921 -0.00031 0.00000 -0.00200 -0.00200 2.06721 R20 2.07148 -0.00019 0.00000 -0.00192 -0.00192 2.06956 R21 2.06648 -0.00017 0.00000 -0.00181 -0.00181 2.06467 A1 1.87983 -0.00001 0.00000 -0.00173 -0.00173 1.87810 A2 1.94593 -0.00001 0.00000 0.00055 0.00054 1.94648 A3 1.88737 0.00001 0.00000 -0.00026 -0.00027 1.88710 A4 1.93925 -0.00001 0.00000 -0.00134 -0.00134 1.93791 A5 1.87645 -0.00001 0.00000 0.00027 0.00027 1.87672 A6 1.93238 0.00003 0.00000 0.00242 0.00242 1.93480 A7 2.05399 0.00008 0.00000 0.00136 0.00142 2.05541 A8 1.95968 -0.00010 0.00000 0.00097 0.00092 1.96061 A9 1.86757 0.00021 0.00000 0.01260 0.01258 1.88015 A10 1.94468 0.00023 0.00000 0.00833 0.00824 1.95291 A11 1.81502 -0.00046 0.00000 -0.02023 -0.02022 1.79480 A12 1.79555 -0.00001 0.00000 -0.00576 -0.00574 1.78981 A13 2.08314 -0.00010 0.00000 -0.00060 -0.00061 2.08253 A14 2.02691 0.00006 0.00000 -0.00102 -0.00103 2.02588 A15 1.90741 0.00016 0.00000 0.00435 0.00434 1.91175 A16 2.01331 -0.00007 0.00000 -0.00195 -0.00195 2.01136 A17 1.74997 0.00012 0.00000 0.00641 0.00639 1.75637 A18 1.57499 -0.00011 0.00000 -0.00558 -0.00557 1.56943 A19 1.95417 0.00005 0.00000 0.00224 0.00224 1.95641 A20 1.88918 -0.00014 0.00000 -0.00680 -0.00679 1.88239 A21 1.94273 0.00002 0.00000 0.00370 0.00370 1.94642 A22 1.88910 0.00001 0.00000 -0.00017 -0.00017 1.88893 A23 1.90604 0.00001 0.00000 0.00112 0.00111 1.90715 A24 1.88032 0.00005 0.00000 -0.00038 -0.00037 1.87995 A25 1.81801 -0.00067 0.00000 -0.01940 -0.01940 1.79861 A26 1.99093 -0.00011 0.00000 0.00131 0.00132 1.99225 A27 1.93345 0.00064 0.00000 0.00633 0.00633 1.93978 A28 1.93499 0.00034 0.00000 0.00451 0.00451 1.93950 A29 1.89116 -0.00063 0.00000 -0.00638 -0.00639 1.88477 A30 1.88343 -0.00056 0.00000 -0.00641 -0.00642 1.87701 A31 1.82130 0.00031 0.00000 0.00006 0.00001 1.82131 A32 1.96052 -0.00085 0.00000 -0.00681 -0.00683 1.95368 A33 1.96222 -0.00065 0.00000 -0.00536 -0.00538 1.95683 A34 1.91485 -0.00057 0.00000 -0.00856 -0.00859 1.90626 A35 1.87166 0.00083 0.00000 0.00783 0.00782 1.87948 A36 1.87364 0.00073 0.00000 0.00801 0.00798 1.88162 A37 1.87686 0.00065 0.00000 0.00634 0.00632 1.88317 A38 3.22714 -0.00096 0.00000 -0.01390 -0.01392 3.21323 A39 3.14828 0.00012 0.00000 -0.00503 -0.00500 3.14328 D1 1.24690 0.00017 0.00000 0.10653 0.10652 1.35341 D2 -1.04568 -0.00015 0.00000 0.09153 0.09154 -0.95413 D3 -3.00321 -0.00022 0.00000 0.09075 0.09075 -2.91246 D4 -0.85030 0.00020 0.00000 0.10926 0.10925 -0.74105 D5 3.14032 -0.00013 0.00000 0.09426 0.09428 -3.04859 D6 1.18278 -0.00019 0.00000 0.09349 0.09348 1.27626 D7 -2.93420 0.00019 0.00000 0.10820 0.10820 -2.82601 D8 1.05641 -0.00013 0.00000 0.09321 0.09322 1.14963 D9 -0.90112 -0.00019 0.00000 0.09243 0.09243 -0.80870 D10 -3.04464 -0.00027 0.00000 -0.04439 -0.04440 -3.08904 D11 0.70076 -0.00007 0.00000 -0.03768 -0.03768 0.66307 D12 -1.04761 -0.00005 0.00000 -0.03298 -0.03298 -1.08059 D13 -0.74528 -0.00010 0.00000 -0.03281 -0.03278 -0.77806 D14 3.00012 0.00010 0.00000 -0.02610 -0.02607 2.97405 D15 1.25175 0.00012 0.00000 -0.02140 -0.02136 1.23039 D16 1.17722 -0.00025 0.00000 -0.04633 -0.04637 1.13085 D17 -1.36057 -0.00005 0.00000 -0.03962 -0.03965 -1.40022 D18 -3.10893 -0.00003 0.00000 -0.03492 -0.03495 3.13930 D19 -1.70028 0.00053 0.00000 0.13965 0.13973 -1.56055 D20 0.48671 0.00055 0.00000 0.13685 0.13666 0.62338 D21 2.53269 0.00039 0.00000 0.13286 0.13296 2.66565 D22 3.02032 0.00018 0.00000 0.01305 0.01306 3.03338 D23 -1.18198 0.00013 0.00000 0.00980 0.00980 -1.17218 D24 0.88132 0.00011 0.00000 0.00729 0.00728 0.88860 D25 -0.72057 0.00002 0.00000 0.00669 0.00670 -0.71387 D26 1.36031 -0.00003 0.00000 0.00344 0.00344 1.36375 D27 -2.85958 -0.00005 0.00000 0.00092 0.00092 -2.85865 D28 0.94089 -0.00006 0.00000 0.00311 0.00311 0.94400 D29 3.02177 -0.00011 0.00000 -0.00014 -0.00015 3.02163 D30 -1.19811 -0.00013 0.00000 -0.00266 -0.00267 -1.20078 D31 2.05170 0.00022 0.00000 -0.04782 -0.04783 2.00388 D32 -2.09214 -0.00020 0.00000 -0.05039 -0.05040 -2.14254 D33 -0.07864 0.00077 0.00000 -0.04380 -0.04379 -0.12243 D34 1.61568 -0.00078 0.00000 0.06701 0.06702 1.68270 D35 -2.55443 -0.00078 0.00000 0.06835 0.06835 -2.48608 D36 -0.46680 -0.00077 0.00000 0.06707 0.06707 -0.39973 D37 -0.54661 -0.00106 0.00000 0.06273 0.06274 -0.48386 D38 1.56647 -0.00106 0.00000 0.06406 0.06407 1.63054 D39 -2.62909 -0.00104 0.00000 0.06278 0.06279 -2.56629 D40 -2.50907 -0.00084 0.00000 0.06892 0.06892 -2.44015 D41 -0.39599 -0.00084 0.00000 0.07026 0.07024 -0.32575 D42 1.69164 -0.00082 0.00000 0.06898 0.06897 1.76060 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.372290 0.001800 NO RMS Displacement 0.093513 0.001200 NO Predicted change in Energy= 4.613974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013230 -0.006712 0.015424 2 1 0 -0.094146 -0.063758 1.104465 3 1 0 1.050082 0.044858 -0.235051 4 6 0 -0.764039 1.196474 -0.538245 5 6 0 -0.146017 2.483252 -0.415422 6 6 0 -0.883512 3.699464 -0.886816 7 1 0 -0.355800 4.619195 -0.640911 8 1 0 -0.972899 3.636547 -1.977801 9 1 0 -1.891904 3.741359 -0.473085 10 1 0 0.928442 2.511041 -0.555438 11 1 0 -1.811670 1.214903 -0.221404 12 1 0 -0.405205 -0.936199 -0.403563 13 1 0 -0.855310 1.053232 -1.750666 14 8 0 -0.962855 0.775250 -3.200598 15 6 0 0.184263 1.351741 -3.715102 16 6 0 1.180584 0.339327 -4.330474 17 1 0 1.061965 0.256788 -5.414806 18 1 0 2.222133 0.611661 -4.129490 19 1 0 1.002464 -0.648381 -3.898694 20 1 0 -0.060307 2.106067 -4.490471 21 1 0 0.730649 1.927389 -2.932085 22 17 0 0.133019 2.990971 1.802313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093532 0.000000 3 H 1.093632 1.765039 0.000000 4 C 1.522472 2.176106 2.170065 0.000000 5 C 2.530451 2.966481 2.721940 1.432771 0.000000 6 C 3.912438 4.330143 4.185658 2.529967 1.498427 7 H 4.684778 5.004482 4.802685 3.448509 2.158032 8 H 4.262305 4.895388 4.475473 2.840756 2.110651 9 H 4.220911 4.494386 4.730335 2.784379 2.152737 10 H 2.748037 3.229636 2.489880 2.143098 1.083900 11 H 2.186965 2.518490 3.091734 1.094650 2.102558 12 H 1.092310 1.769763 1.763159 2.166840 3.429281 13 H 2.225232 3.158926 2.635229 1.224261 2.081089 14 O 3.443262 4.471259 3.657849 2.702791 3.367744 15 C 3.975075 5.030843 3.816849 3.319006 3.503897 16 C 4.520151 5.596962 4.108069 4.347098 4.656600 17 H 5.541920 6.628744 5.184102 5.291328 5.604481 18 H 4.749689 5.763300 4.106291 4.707044 4.785947 19 H 4.094349 5.155186 3.728958 4.220976 4.822792 20 H 4.976860 6.001049 4.856969 4.116149 4.093365 21 H 3.603042 4.575881 3.304535 2.915270 2.722337 22 Cl 3.492916 3.141650 3.697492 3.082717 2.292158 6 7 8 9 10 6 C 0.000000 7 H 1.088510 0.000000 8 H 1.096447 1.770221 0.000000 9 H 1.090772 1.777182 1.766274 0.000000 10 H 2.192108 2.469999 2.627732 3.078119 0.000000 11 H 2.734464 3.726224 3.106899 2.540228 3.049551 12 H 4.685263 5.560681 4.869343 4.908631 3.699344 13 H 2.783806 3.767911 2.595945 3.151629 2.595294 14 O 3.729734 4.657942 3.111648 4.135247 3.686034 15 C 3.827682 4.518692 3.094767 4.531161 3.446920 16 C 5.235437 5.855819 4.587398 5.991115 4.362433 17 H 6.011622 6.620478 5.232251 6.729650 5.358446 18 H 5.449265 5.905611 4.897748 6.331635 4.249133 19 H 5.615343 6.340772 5.094360 6.275507 4.600521 20 H 4.025284 4.606760 3.080374 4.708324 4.077513 21 H 3.151014 3.698062 2.594986 4.026779 2.455244 22 Cl 2.960864 2.976475 3.991126 3.137010 2.534171 11 12 13 14 15 11 H 0.000000 12 H 2.576541 0.000000 13 H 1.810913 2.444406 0.000000 14 O 3.128798 3.326174 1.480251 0.000000 15 C 4.025966 4.067976 2.242505 1.383090 0.000000 16 C 5.157972 4.422932 3.363025 2.461906 1.548005 17 H 6.012253 5.356152 4.211436 3.044900 2.204150 18 H 5.648770 4.814697 3.914645 3.321709 2.207339 19 H 4.991357 3.778930 3.310716 2.525182 2.168789 20 H 4.699615 5.106579 3.040891 2.061417 1.109062 21 H 3.784021 3.985439 2.162214 2.065788 1.114910 22 Cl 3.321394 4.536324 4.165968 5.580276 5.756003 16 17 18 19 20 16 C 0.000000 17 H 1.093919 0.000000 18 H 1.095164 1.767473 0.000000 19 H 1.092579 1.766767 1.768775 0.000000 20 H 2.164897 2.352387 2.751924 3.011091 0.000000 21 H 2.163302 3.010745 2.321517 2.764563 1.756731 22 Cl 6.763113 7.773385 6.723973 6.819260 6.357638 21 22 21 H 0.000000 22 Cl 4.889059 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.308459 2.027647 0.275752 2 1 0 -1.293257 2.494014 0.367884 3 1 0 -0.013490 2.082580 -0.775916 4 6 0 -0.325377 0.585668 0.763943 5 6 0 -0.886876 -0.406351 -0.104071 6 6 0 -0.983352 -1.825025 0.368517 7 1 0 -1.523076 -2.455405 -0.335878 8 1 0 0.036069 -2.216375 0.467623 9 1 0 -1.460081 -1.889140 1.347497 10 1 0 -0.683285 -0.284292 -1.161659 11 1 0 -0.707150 0.496977 1.786020 12 1 0 0.404867 2.623974 0.849076 13 1 0 0.836533 0.218200 0.881183 14 8 0 2.267472 -0.125036 1.041638 15 6 0 2.608528 -0.630607 -0.199739 16 6 0 3.645113 0.224161 -0.968623 17 1 0 4.663684 -0.152424 -0.836882 18 1 0 3.438190 0.254890 -2.043622 19 1 0 3.616499 1.249281 -0.591741 20 1 0 3.009365 -1.661266 -0.115528 21 1 0 1.710049 -0.735872 -0.851412 22 17 0 -3.098362 0.066011 -0.478496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5260842 0.6241200 0.5696619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.8420505784 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.82D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999429 -0.033504 -0.001760 0.004115 Ang= -3.87 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8906187. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 598 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1221 490. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -772.716523720 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000163475 0.000300398 -0.000451595 2 1 0.000196012 0.000027432 0.000059660 3 1 -0.000012723 -0.000186942 -0.000256233 4 6 0.000987193 0.001351683 0.002742497 5 6 -0.001083651 -0.001136295 -0.002154164 6 6 0.000095480 0.000170007 0.000086500 7 1 0.000020023 -0.000040258 0.000175802 8 1 -0.000129389 0.000081944 0.000273904 9 1 0.000024171 -0.000082715 0.000047609 10 1 0.000064794 0.000046364 0.000381511 11 1 -0.000189251 -0.000106664 -0.000730367 12 1 -0.000307647 -0.000151267 0.000311302 13 1 -0.000475765 -0.001182243 -0.002504593 14 8 -0.000210547 0.000686193 0.000469079 15 6 -0.000108051 0.000601718 -0.000703759 16 6 0.000300535 0.000173382 -0.000083558 17 1 -0.000896556 -0.001009643 0.000098405 18 1 0.000053417 0.000718742 -0.001081495 19 1 0.000752107 0.000100163 0.000948371 20 1 0.001077436 0.000513585 0.000596705 21 1 -0.000484843 -0.001308456 0.000544726 22 17 0.000163778 0.000432873 0.001229694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742497 RMS 0.000772671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773160 RMS 0.000414396 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00318 0.00783 0.00938 0.01797 Eigenvalues --- 0.02003 0.03348 0.03519 0.05012 0.05520 Eigenvalues --- 0.05615 0.05647 0.05815 0.06017 0.06131 Eigenvalues --- 0.06914 0.06927 0.07313 0.07983 0.08133 Eigenvalues --- 0.11245 0.12314 0.12688 0.13166 0.14150 Eigenvalues --- 0.15750 0.15911 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16038 0.16882 Eigenvalues --- 0.17550 0.17745 0.21972 0.22932 0.23187 Eigenvalues --- 0.24997 0.30113 0.32031 0.32595 0.34104 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34768 0.34807 0.34813 0.34849 0.34991 Eigenvalues --- 0.35467 0.40017 0.42876 0.48515 0.51793 Eigenvectors required to have negative eigenvalues: D41 D35 D38 D40 D34 1 -0.26902 -0.26893 -0.26797 -0.26685 -0.26676 D42 D36 D37 D39 D6 1 -0.26622 -0.26612 -0.26581 -0.26517 -0.18365 RFO step: Lambda0=2.249510552D-03 Lambda=-3.80815981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08191340 RMS(Int)= 0.00262412 Iteration 2 RMS(Cart)= 0.00425273 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00001495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06648 0.00005 0.00000 0.00024 0.00024 2.06672 R2 2.06666 0.00003 0.00000 -0.00004 -0.00004 2.06662 R3 2.87705 -0.00012 0.00000 -0.00047 -0.00047 2.87659 R4 2.06417 0.00011 0.00000 0.00055 0.00055 2.06472 R5 2.70754 -0.00078 0.00000 -0.00627 -0.00627 2.70127 R6 2.06859 -0.00003 0.00000 -0.00039 -0.00039 2.06820 R7 2.31352 0.00177 0.00000 0.01532 0.01532 2.32883 R8 2.83162 -0.00007 0.00000 -0.00201 -0.00201 2.82961 R9 2.04827 0.00002 0.00000 -0.00027 -0.00027 2.04800 R10 4.33155 0.00130 0.00000 0.04596 0.04596 4.37751 R11 2.05699 0.00002 0.00000 0.00016 0.00016 2.05715 R12 2.07198 -0.00026 0.00000 -0.00001 -0.00001 2.07197 R13 2.06126 -0.00002 0.00000 -0.00008 -0.00008 2.06117 R14 2.79727 -0.00089 0.00000 -0.02904 -0.02904 2.76822 R15 2.61366 0.00031 0.00000 -0.00463 -0.00463 2.60903 R16 2.92531 0.00021 0.00000 0.01305 0.01305 2.93836 R17 2.09582 -0.00031 0.00000 -0.00090 -0.00090 2.09492 R18 2.10687 -0.00053 0.00000 -0.00151 -0.00151 2.10536 R19 2.06721 0.00007 0.00000 -0.00063 -0.00063 2.06658 R20 2.06956 0.00002 0.00000 -0.00094 -0.00094 2.06862 R21 2.06467 0.00018 0.00000 -0.00005 -0.00005 2.06463 A1 1.87810 -0.00003 0.00000 -0.00067 -0.00067 1.87743 A2 1.94648 0.00007 0.00000 0.00086 0.00086 1.94734 A3 1.88710 -0.00013 0.00000 -0.00323 -0.00323 1.88387 A4 1.93791 0.00007 0.00000 0.00069 0.00069 1.93860 A5 1.87672 0.00000 0.00000 0.00100 0.00099 1.87772 A6 1.93480 0.00001 0.00000 0.00122 0.00122 1.93602 A7 2.05541 0.00015 0.00000 0.00375 0.00375 2.05915 A8 1.96061 0.00023 0.00000 0.00308 0.00307 1.96367 A9 1.88015 -0.00054 0.00000 0.00230 0.00231 1.88247 A10 1.95291 -0.00026 0.00000 0.00278 0.00271 1.95563 A11 1.79480 0.00050 0.00000 -0.00443 -0.00444 1.79036 A12 1.78981 -0.00013 0.00000 -0.01057 -0.01056 1.77924 A13 2.08253 0.00045 0.00000 0.00356 0.00352 2.08605 A14 2.02588 -0.00018 0.00000 0.00251 0.00246 2.02835 A15 1.91175 0.00010 0.00000 -0.00062 -0.00061 1.91114 A16 2.01136 -0.00003 0.00000 0.00303 0.00299 2.01434 A17 1.75637 -0.00053 0.00000 -0.00483 -0.00481 1.75156 A18 1.56943 -0.00002 0.00000 -0.01041 -0.01040 1.55903 A19 1.95641 -0.00017 0.00000 -0.00042 -0.00042 1.95599 A20 1.88239 0.00026 0.00000 -0.00108 -0.00108 1.88131 A21 1.94642 -0.00016 0.00000 0.00007 0.00007 1.94649 A22 1.88893 0.00004 0.00000 0.00214 0.00214 1.89107 A23 1.90715 0.00008 0.00000 0.00012 0.00012 1.90727 A24 1.87995 -0.00005 0.00000 -0.00079 -0.00079 1.87916 A25 1.79861 0.00117 0.00000 -0.00037 -0.00037 1.79824 A26 1.99225 -0.00001 0.00000 0.00127 0.00127 1.99352 A27 1.93978 0.00009 0.00000 0.00350 0.00350 1.94328 A28 1.93950 0.00001 0.00000 0.00090 0.00090 1.94040 A29 1.88477 -0.00004 0.00000 -0.00198 -0.00198 1.88278 A30 1.87701 -0.00014 0.00000 -0.00388 -0.00388 1.87313 A31 1.82131 0.00009 0.00000 -0.00022 -0.00023 1.82108 A32 1.95368 0.00003 0.00000 -0.00205 -0.00205 1.95163 A33 1.95683 0.00001 0.00000 -0.00153 -0.00154 1.95530 A34 1.90626 -0.00004 0.00000 -0.00486 -0.00487 1.90140 A35 1.87948 0.00001 0.00000 0.00353 0.00353 1.88300 A36 1.88162 -0.00004 0.00000 0.00247 0.00246 1.88408 A37 1.88317 0.00003 0.00000 0.00287 0.00287 1.88604 A38 3.21323 -0.00027 0.00000 -0.01193 -0.01194 3.20128 A39 3.14328 -0.00000 0.00000 -0.00575 -0.00574 3.13754 D1 1.35341 -0.00025 0.00000 0.08339 0.08339 1.43680 D2 -0.95413 -0.00027 0.00000 0.07193 0.07193 -0.88220 D3 -2.91246 0.00008 0.00000 0.08167 0.08168 -2.83078 D4 -0.74105 -0.00032 0.00000 0.08320 0.08320 -0.65785 D5 -3.04859 -0.00033 0.00000 0.07174 0.07174 -2.97686 D6 1.27626 0.00002 0.00000 0.08148 0.08148 1.35775 D7 -2.82601 -0.00037 0.00000 0.08070 0.08069 -2.74532 D8 1.14963 -0.00038 0.00000 0.06924 0.06924 1.21887 D9 -0.80870 -0.00003 0.00000 0.07898 0.07898 -0.72971 D10 -3.08904 0.00016 0.00000 -0.02191 -0.02191 -3.11095 D11 0.66307 -0.00022 0.00000 -0.03814 -0.03815 0.62492 D12 -1.08059 -0.00016 0.00000 -0.02644 -0.02645 -1.10703 D13 -0.77806 0.00039 0.00000 -0.01037 -0.01035 -0.78841 D14 2.97405 0.00001 0.00000 -0.02660 -0.02659 2.94746 D15 1.23039 0.00007 0.00000 -0.01490 -0.01488 1.21551 D16 1.13085 0.00040 0.00000 -0.02363 -0.02363 1.10722 D17 -1.40022 0.00002 0.00000 -0.03986 -0.03988 -1.44010 D18 3.13930 0.00008 0.00000 -0.02816 -0.02817 3.11114 D19 -1.56055 0.00022 0.00000 0.12260 0.12260 -1.43794 D20 0.62338 0.00039 0.00000 0.12455 0.12448 0.74785 D21 2.66565 0.00018 0.00000 0.11980 0.11987 2.78552 D22 3.03338 -0.00021 0.00000 -0.00490 -0.00491 3.02847 D23 -1.17218 -0.00008 0.00000 -0.00321 -0.00322 -1.17540 D24 0.88860 -0.00008 0.00000 -0.00479 -0.00480 0.88380 D25 -0.71387 0.00011 0.00000 0.01103 0.01103 -0.70284 D26 1.36375 0.00024 0.00000 0.01272 0.01272 1.37648 D27 -2.85865 0.00024 0.00000 0.01113 0.01114 -2.84751 D28 0.94400 -0.00018 0.00000 -0.00239 -0.00239 0.94161 D29 3.02163 -0.00005 0.00000 -0.00070 -0.00070 3.02093 D30 -1.20078 -0.00005 0.00000 -0.00228 -0.00228 -1.20306 D31 2.00388 0.00005 0.00000 -0.05320 -0.05320 1.95068 D32 -2.14254 0.00006 0.00000 -0.05215 -0.05215 -2.19469 D33 -0.12243 0.00023 0.00000 -0.04971 -0.04971 -0.17214 D34 1.68270 -0.00080 0.00000 0.03234 0.03234 1.71504 D35 -2.48608 -0.00076 0.00000 0.03434 0.03434 -2.45174 D36 -0.39973 -0.00074 0.00000 0.03373 0.03373 -0.36600 D37 -0.48386 -0.00088 0.00000 0.02841 0.02841 -0.45545 D38 1.63054 -0.00084 0.00000 0.03041 0.03042 1.66096 D39 -2.56629 -0.00082 0.00000 0.02981 0.02981 -2.53649 D40 -2.44015 -0.00090 0.00000 0.03145 0.03145 -2.40870 D41 -0.32575 -0.00086 0.00000 0.03346 0.03346 -0.29229 D42 1.76060 -0.00084 0.00000 0.03285 0.03285 1.79345 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.316303 0.001800 NO RMS Displacement 0.082761 0.001200 NO Predicted change in Energy= 3.518392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045624 0.011016 -0.050158 2 1 0 -0.076428 -0.127538 1.027804 3 1 0 1.114111 0.133658 -0.248330 4 6 0 -0.745573 1.210108 -0.553500 5 6 0 -0.160911 2.506798 -0.411718 6 6 0 -0.925733 3.713923 -0.858924 7 1 0 -0.419484 4.640372 -0.593510 8 1 0 -1.013677 3.669216 -1.950917 9 1 0 -1.935089 3.723942 -0.445663 10 1 0 0.913873 2.563837 -0.538641 11 1 0 -1.789128 1.191702 -0.224166 12 1 0 -0.278908 -0.906767 -0.546275 13 1 0 -0.861801 1.100225 -1.775442 14 8 0 -0.988559 0.883233 -3.218606 15 6 0 0.208503 1.362740 -3.711844 16 6 0 1.143414 0.265636 -4.294990 17 1 0 1.065896 0.202312 -5.383987 18 1 0 2.193468 0.444281 -4.042468 19 1 0 0.855295 -0.703106 -3.880019 20 1 0 0.043840 2.124006 -4.500718 21 1 0 0.781595 1.902082 -2.923226 22 17 0 0.106377 2.992796 1.837380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093661 0.000000 3 H 1.093608 1.764688 0.000000 4 C 1.522224 2.176596 2.170322 0.000000 5 C 2.530278 3.003179 2.698920 1.429453 0.000000 6 C 3.912691 4.363242 4.165583 2.528800 1.497363 7 H 4.684281 5.047703 4.773000 3.445961 2.156860 8 H 4.256457 4.915949 4.463905 2.841103 2.108923 9 H 4.226756 4.523232 4.714520 2.783153 2.151813 10 H 2.740323 3.267713 2.455636 2.141626 1.083754 11 H 2.188746 2.498232 3.090119 1.094444 2.101367 12 H 1.092602 1.768027 1.764018 2.167715 3.418253 13 H 2.233025 3.159493 2.677788 1.232366 2.080729 14 O 3.445194 4.459331 3.715591 2.696049 3.346578 15 C 3.906614 4.976583 3.785062 3.302831 3.512288 16 C 4.391876 5.474919 4.048918 4.296400 4.669462 17 H 5.433902 6.521102 5.136342 5.256489 5.615975 18 H 4.554064 5.584538 3.956890 4.625727 4.793686 19 H 3.979117 5.028529 3.735816 4.157992 4.833763 20 H 4.926684 5.970634 4.815575 4.127822 4.111979 21 H 3.517429 4.523958 3.223811 2.902873 2.749849 22 Cl 3.529519 3.228826 3.679726 3.101629 2.316480 6 7 8 9 10 6 C 0.000000 7 H 1.088596 0.000000 8 H 1.096440 1.771655 0.000000 9 H 1.090727 1.777290 1.765725 0.000000 10 H 2.193040 2.468369 2.632837 3.077510 0.000000 11 H 2.740432 3.729030 3.117863 2.546097 3.047600 12 H 4.676206 5.549121 4.842781 4.918996 3.669861 13 H 2.770470 3.758357 2.579452 3.131158 2.612442 14 O 3.685763 4.618557 3.060943 4.081025 3.691326 15 C 3.867002 4.567411 3.148717 4.564888 3.465458 16 C 5.289480 5.939858 4.661768 6.021161 4.409601 17 H 6.064173 6.697119 5.303774 6.767188 5.392336 18 H 5.527651 6.027438 5.006053 6.382646 4.290302 19 H 5.639966 6.401481 5.131441 6.259377 4.673452 20 H 4.090302 4.670443 3.163463 4.787423 4.080253 21 H 3.234050 3.790567 2.700213 4.103397 2.478237 22 Cl 2.975791 2.983331 4.007900 3.148721 2.545885 11 12 13 14 15 11 H 0.000000 12 H 2.605396 0.000000 13 H 1.809630 2.424589 0.000000 14 O 3.114922 3.293790 1.464881 0.000000 15 C 4.022895 3.925437 2.228030 1.380641 0.000000 16 C 5.101864 4.177367 3.326492 2.466848 1.554913 17 H 5.979449 5.142180 4.188540 3.061587 2.208570 18 H 5.567687 4.490138 3.860614 3.316131 2.212005 19 H 4.893724 3.527285 3.260317 2.520662 2.171254 20 H 4.745299 4.992732 3.048843 2.061353 1.108586 21 H 3.794494 3.829386 2.158966 2.063674 1.114111 22 Cl 3.329692 4.586594 4.191858 5.586782 5.784583 16 17 18 19 20 16 C 0.000000 17 H 1.093587 0.000000 18 H 1.094666 1.769079 0.000000 19 H 1.092555 1.768065 1.770196 0.000000 20 H 2.169084 2.348973 2.766292 3.006043 0.000000 21 H 2.165781 3.004229 2.317601 2.776309 1.755567 22 Cl 6.791083 7.801002 6.739695 6.849031 6.397671 21 22 21 H 0.000000 22 Cl 4.930410 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.226026 1.990092 0.338680 2 1 0 -1.168498 2.513897 0.521629 3 1 0 -0.005649 2.070448 -0.729475 4 6 0 -0.301644 0.533364 0.773874 5 6 0 -0.894118 -0.405663 -0.126425 6 6 0 -1.022147 -1.840341 0.282724 7 1 0 -1.588503 -2.423235 -0.441511 8 1 0 -0.011834 -2.260958 0.350034 9 1 0 -1.486860 -1.936492 1.264804 10 1 0 -0.712647 -0.237352 -1.181538 11 1 0 -0.681112 0.420024 1.794151 12 1 0 0.562992 2.518384 0.879176 13 1 0 0.851002 0.110963 0.882083 14 8 0 2.247510 -0.308430 1.022619 15 6 0 2.608101 -0.628602 -0.271071 16 6 0 3.650158 0.338549 -0.900746 17 1 0 4.665906 -0.061849 -0.838530 18 1 0 3.434307 0.545697 -1.953738 19 1 0 3.627958 1.286273 -0.357606 20 1 0 3.017381 -1.657005 -0.333045 21 1 0 1.720483 -0.643830 -0.944231 22 17 0 -3.122997 0.135181 -0.451492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5583028 0.6225174 0.5662364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.4729820268 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999406 -0.034054 -0.000982 0.005257 Ang= -3.95 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1096 210. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1284 49. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.716348462 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000028102 0.000167132 0.000001194 2 1 0.000264688 0.000161502 0.000049218 3 1 -0.000137185 -0.000242569 -0.000404444 4 6 0.001343556 0.002092026 0.003735608 5 6 -0.001583897 -0.002449664 -0.003513811 6 6 0.000164834 0.000274800 0.000649449 7 1 -0.000070042 -0.000101128 0.000067872 8 1 0.000215311 -0.000076506 0.000104110 9 1 -0.000043960 -0.000058637 0.000004134 10 1 0.000089905 0.000111220 0.000256608 11 1 -0.000352940 -0.000170571 -0.001147481 12 1 -0.000208546 -0.000182215 0.000456137 13 1 -0.000502071 -0.000497884 -0.004606902 14 8 -0.001265467 0.000015529 0.002401437 15 6 0.003535138 -0.000199297 -0.002300337 16 6 -0.001974245 0.001694595 0.000985119 17 1 -0.000722471 -0.001014994 -0.000042295 18 1 0.000250607 0.000553821 -0.001104694 19 1 0.000904101 -0.000091858 0.000735324 20 1 0.000469058 0.000250728 0.000709197 21 1 -0.000717342 -0.000773461 0.000899859 22 17 0.000369070 0.000537430 0.002064697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606902 RMS 0.001293238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366855 RMS 0.000614189 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.00255 0.00786 0.00874 0.01797 Eigenvalues --- 0.02000 0.03342 0.03512 0.05008 0.05520 Eigenvalues --- 0.05615 0.05647 0.05815 0.06019 0.06132 Eigenvalues --- 0.06914 0.06927 0.07313 0.07982 0.08102 Eigenvalues --- 0.11228 0.12313 0.12686 0.13170 0.14150 Eigenvalues --- 0.15751 0.15902 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16027 0.16884 Eigenvalues --- 0.17549 0.17744 0.21971 0.22937 0.23149 Eigenvalues --- 0.24994 0.30113 0.32031 0.32595 0.34104 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34767 0.34807 0.34813 0.34849 0.34991 Eigenvalues --- 0.35467 0.40003 0.42854 0.48508 0.51782 Eigenvectors required to have negative eigenvalues: D6 D3 D9 D4 D1 1 -0.23311 -0.23075 -0.22725 -0.22477 -0.22241 D7 D38 D37 D39 D41 1 -0.21891 -0.21298 -0.21183 -0.21135 -0.20793 RFO step: Lambda0=1.180403038D-03 Lambda=-7.36263694D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15038749 RMS(Int)= 0.01518018 Iteration 2 RMS(Cart)= 0.03335891 RMS(Int)= 0.00056780 Iteration 3 RMS(Cart)= 0.00068604 RMS(Int)= 0.00016835 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 -0.00000 0.00000 0.00024 0.00024 2.06696 R2 2.06662 -0.00008 0.00000 -0.00122 -0.00122 2.06540 R3 2.87659 0.00006 0.00000 0.00047 0.00047 2.87706 R4 2.06472 0.00000 0.00000 0.00075 0.00075 2.06547 R5 2.70127 -0.00202 0.00000 -0.02947 -0.02947 2.67181 R6 2.06820 -0.00001 0.00000 -0.00099 -0.00099 2.06721 R7 2.32883 0.00230 0.00000 0.05840 0.05840 2.38723 R8 2.82961 -0.00034 0.00000 -0.00712 -0.00713 2.82248 R9 2.04800 0.00006 0.00000 -0.00011 -0.00011 2.04789 R10 4.37751 0.00216 0.00000 0.17676 0.17676 4.55427 R11 2.05715 -0.00011 0.00000 -0.00080 -0.00080 2.05634 R12 2.07197 -0.00011 0.00000 -0.00053 -0.00053 2.07144 R13 2.06117 0.00005 0.00000 0.00057 0.00057 2.06175 R14 2.76822 -0.00237 0.00000 -0.13016 -0.13016 2.63806 R15 2.60903 0.00173 0.00000 -0.00143 -0.00143 2.60760 R16 2.93836 -0.00194 0.00000 0.01918 0.01918 2.95754 R17 2.09492 -0.00040 0.00000 -0.00433 -0.00433 2.09059 R18 2.10536 -0.00011 0.00000 -0.00234 -0.00234 2.10303 R19 2.06658 0.00015 0.00000 -0.00084 -0.00084 2.06574 R20 2.06862 0.00008 0.00000 -0.00207 -0.00207 2.06655 R21 2.06463 0.00012 0.00000 -0.00053 -0.00053 2.06410 A1 1.87743 0.00003 0.00000 -0.00172 -0.00172 1.87571 A2 1.94734 -0.00001 0.00000 0.00095 0.00095 1.94828 A3 1.88387 -0.00017 0.00000 -0.00962 -0.00962 1.87425 A4 1.93860 -0.00002 0.00000 -0.00044 -0.00045 1.93815 A5 1.87772 -0.00011 0.00000 0.00003 0.00000 1.87772 A6 1.93602 0.00027 0.00000 0.01018 0.01017 1.94619 A7 2.05915 -0.00025 0.00000 0.00679 0.00679 2.06595 A8 1.96367 0.00015 0.00000 0.00827 0.00822 1.97190 A9 1.88247 0.00019 0.00000 0.01856 0.01864 1.90111 A10 1.95563 0.00016 0.00000 0.01298 0.01235 1.96798 A11 1.79036 0.00008 0.00000 -0.01562 -0.01570 1.77466 A12 1.77924 -0.00036 0.00000 -0.04110 -0.04101 1.73823 A13 2.08605 0.00051 0.00000 0.01354 0.01302 2.09907 A14 2.02835 -0.00011 0.00000 0.00977 0.00913 2.03748 A15 1.91114 -0.00002 0.00000 -0.00626 -0.00608 1.90505 A16 2.01434 -0.00018 0.00000 0.00900 0.00834 2.02268 A17 1.75156 -0.00038 0.00000 -0.01678 -0.01661 1.73495 A18 1.55903 -0.00006 0.00000 -0.03455 -0.03444 1.52459 A19 1.95599 0.00002 0.00000 0.00211 0.00210 1.95809 A20 1.88131 -0.00025 0.00000 -0.01327 -0.01327 1.86804 A21 1.94649 -0.00002 0.00000 0.00344 0.00343 1.94993 A22 1.89107 0.00009 0.00000 0.00434 0.00434 1.89541 A23 1.90727 0.00002 0.00000 0.00174 0.00172 1.90899 A24 1.87916 0.00014 0.00000 0.00148 0.00148 1.88064 A25 1.79824 0.00153 0.00000 0.02026 0.02026 1.81850 A26 1.99352 -0.00013 0.00000 -0.00094 -0.00095 1.99257 A27 1.94328 -0.00035 0.00000 -0.00712 -0.00713 1.93616 A28 1.94040 -0.00016 0.00000 0.00157 0.00157 1.94198 A29 1.88278 0.00026 0.00000 -0.00077 -0.00079 1.88200 A30 1.87313 0.00040 0.00000 0.00360 0.00360 1.87673 A31 1.82108 0.00002 0.00000 0.00440 0.00440 1.82548 A32 1.95163 0.00026 0.00000 -0.00091 -0.00091 1.95072 A33 1.95530 0.00008 0.00000 -0.00402 -0.00402 1.95127 A34 1.90140 0.00038 0.00000 -0.00432 -0.00433 1.89707 A35 1.88300 -0.00023 0.00000 0.00321 0.00321 1.88621 A36 1.88408 -0.00031 0.00000 0.00262 0.00261 1.88670 A37 1.88604 -0.00021 0.00000 0.00389 0.00388 1.88992 A38 3.20128 -0.00005 0.00000 -0.02347 -0.02358 3.17770 A39 3.13754 0.00070 0.00000 -0.00298 -0.00290 3.13465 D1 1.43680 -0.00024 0.00000 0.23667 0.23660 1.67340 D2 -0.88220 -0.00039 0.00000 0.20017 0.20022 -0.68198 D3 -2.83078 -0.00014 0.00000 0.23449 0.23451 -2.59627 D4 -0.65785 -0.00025 0.00000 0.23851 0.23845 -0.41940 D5 -2.97686 -0.00041 0.00000 0.20201 0.20206 -2.77479 D6 1.35775 -0.00016 0.00000 0.23633 0.23636 1.59411 D7 -2.74532 -0.00028 0.00000 0.23204 0.23197 -2.51334 D8 1.21887 -0.00044 0.00000 0.19555 0.19559 1.41445 D9 -0.72971 -0.00019 0.00000 0.22987 0.22988 -0.49983 D10 -3.11095 0.00027 0.00000 -0.04389 -0.04389 3.12834 D11 0.62492 -0.00004 0.00000 -0.10275 -0.10290 0.52201 D12 -1.10703 0.00009 0.00000 -0.06217 -0.06225 -1.16929 D13 -0.78841 0.00043 0.00000 -0.00962 -0.00939 -0.79780 D14 2.94746 0.00012 0.00000 -0.06847 -0.06840 2.87906 D15 1.21551 0.00024 0.00000 -0.02789 -0.02775 1.18775 D16 1.10722 0.00011 0.00000 -0.05954 -0.05952 1.04770 D17 -1.44010 -0.00020 0.00000 -0.11840 -0.11853 -1.55863 D18 3.11114 -0.00007 0.00000 -0.07781 -0.07788 3.03325 D19 -1.43794 -0.00017 0.00000 0.23373 0.23371 -1.20424 D20 0.74785 -0.00014 0.00000 0.24264 0.24191 0.98977 D21 2.78552 -0.00017 0.00000 0.23056 0.23131 3.01683 D22 3.02847 -0.00016 0.00000 -0.03871 -0.03878 2.98969 D23 -1.17540 -0.00020 0.00000 -0.04065 -0.04072 -1.21612 D24 0.88380 -0.00019 0.00000 -0.04506 -0.04513 0.83866 D25 -0.70284 0.00016 0.00000 0.01993 0.01999 -0.68285 D26 1.37648 0.00013 0.00000 0.01799 0.01805 1.39453 D27 -2.84751 0.00014 0.00000 0.01358 0.01364 -2.83388 D28 0.94161 -0.00012 0.00000 -0.02532 -0.02530 0.91631 D29 3.02093 -0.00015 0.00000 -0.02725 -0.02724 2.99369 D30 -1.20306 -0.00015 0.00000 -0.03166 -0.03166 -1.23472 D31 1.95068 0.00022 0.00000 -0.14325 -0.14326 1.80742 D32 -2.19469 0.00019 0.00000 -0.15054 -0.15053 -2.34522 D33 -0.17214 -0.00009 0.00000 -0.14852 -0.14852 -0.32066 D34 1.71504 -0.00086 0.00000 0.09619 0.09619 1.81123 D35 -2.45174 -0.00092 0.00000 0.09682 0.09682 -2.35492 D36 -0.36600 -0.00088 0.00000 0.09632 0.09632 -0.26968 D37 -0.45545 -0.00052 0.00000 0.10669 0.10669 -0.34876 D38 1.66096 -0.00057 0.00000 0.10732 0.10732 1.76827 D39 -2.53649 -0.00053 0.00000 0.10681 0.10682 -2.42967 D40 -2.40870 -0.00086 0.00000 0.10028 0.10028 -2.30842 D41 -0.29229 -0.00091 0.00000 0.10091 0.10091 -0.19139 D42 1.79345 -0.00087 0.00000 0.10041 0.10041 1.89386 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.632874 0.001800 NO RMS Displacement 0.175173 0.001200 NO Predicted change in Energy= 6.163428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172803 0.053695 -0.162239 2 1 0 -0.087375 -0.295824 0.841014 3 1 0 1.231541 0.324836 -0.150943 4 6 0 -0.689562 1.234555 -0.586289 5 6 0 -0.180284 2.540070 -0.398505 6 6 0 -0.983357 3.728552 -0.814920 7 1 0 -0.540533 4.662997 -0.476049 8 1 0 -1.008772 3.730882 -1.910782 9 1 0 -2.012572 3.665472 -0.458429 10 1 0 0.896123 2.655347 -0.448094 11 1 0 -1.732176 1.137476 -0.269750 12 1 0 0.055994 -0.792937 -0.843571 13 1 0 -0.845772 1.198756 -1.839352 14 8 0 -1.005490 1.109518 -3.223314 15 6 0 0.248194 1.389421 -3.727305 16 6 0 1.035252 0.130658 -4.222757 17 1 0 1.038437 0.057920 -5.313472 18 1 0 2.073798 0.140326 -3.880375 19 1 0 0.551417 -0.763930 -3.824417 20 1 0 0.185018 2.102936 -4.570389 21 1 0 0.881551 1.904474 -2.970952 22 17 0 -0.007528 2.989273 1.962970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093787 0.000000 3 H 1.092964 1.763160 0.000000 4 C 1.522472 2.177586 2.169735 0.000000 5 C 2.522410 3.096341 2.638521 1.413859 0.000000 6 C 3.907336 4.443028 4.114841 2.521628 1.493592 7 H 4.674718 5.150719 4.697401 3.433450 2.154672 8 H 4.239720 4.963437 4.440403 2.843910 2.095569 9 H 4.231846 4.592036 4.666761 2.770570 2.151139 10 H 2.715419 3.367265 2.373201 2.133575 1.083697 11 H 2.194330 2.448165 3.075405 1.093922 2.095762 12 H 1.092998 1.762244 1.763820 2.175494 3.370883 13 H 2.271865 3.161218 2.815971 1.263270 2.077989 14 O 3.445768 4.397349 3.880656 2.658824 3.272154 15 C 3.807827 4.880798 3.858844 3.281669 3.548027 16 C 4.151813 5.204224 4.081165 4.173424 4.680566 17 H 5.223461 6.266600 5.173030 5.168821 5.639437 18 H 4.176820 5.210797 3.827807 4.436722 4.791981 19 H 3.771393 4.732169 3.891323 4.002430 4.815462 20 H 4.861206 5.925497 4.877330 4.170375 4.210600 21 H 3.437525 4.506796 3.251185 2.933224 2.854638 22 Cl 3.628588 3.472322 3.619826 3.169058 2.410019 6 7 8 9 10 6 C 0.000000 7 H 1.088170 0.000000 8 H 1.096159 1.773850 0.000000 9 H 1.091030 1.778276 1.766698 0.000000 10 H 2.195171 2.468890 2.631512 3.079117 0.000000 11 H 2.751657 3.727180 3.153102 2.550487 3.040344 12 H 4.639498 5.500739 4.768397 4.929981 3.571118 13 H 2.732811 3.735335 2.538372 3.058276 2.662978 14 O 3.558116 4.515624 2.931604 3.897654 3.702372 15 C 3.933222 4.680710 3.219030 4.580067 3.574297 16 C 5.350979 6.087940 4.741822 5.996191 4.543291 17 H 6.148021 6.862983 5.409253 6.774550 5.517135 18 H 5.623040 6.235280 5.125781 6.390210 4.415065 19 H 5.620943 6.469579 5.128306 6.125644 4.817658 20 H 4.255734 4.883027 3.338990 4.917228 4.219495 21 H 3.384319 3.981998 2.834263 4.217799 2.632268 22 Cl 3.035695 3.005704 4.069204 3.215682 2.596406 11 12 13 14 15 11 H 0.000000 12 H 2.693199 0.000000 13 H 1.803640 2.402417 0.000000 14 O 3.041774 3.226338 1.396003 0.000000 15 C 3.992496 3.621539 2.190315 1.379883 0.000000 16 C 4.929361 3.637426 3.218649 2.474203 1.565062 17 H 5.854986 4.655014 4.113546 3.106808 2.216598 18 H 5.340071 3.763601 3.716173 3.294400 2.217318 19 H 4.633119 3.021874 3.121659 2.509002 2.176763 20 H 4.806583 4.721429 3.055917 2.053971 1.106293 21 H 3.836189 3.533174 2.182246 2.063144 1.112874 22 Cl 3.374700 4.710183 4.285587 5.605974 5.916430 16 17 18 19 20 16 C 0.000000 17 H 1.093142 0.000000 18 H 1.093570 1.769894 0.000000 19 H 1.092272 1.769155 1.771568 0.000000 20 H 2.175690 2.337218 2.809883 2.984902 0.000000 21 H 2.176480 2.986934 2.315324 2.820952 1.755774 22 Cl 6.893641 7.914131 6.825914 6.920462 6.596017 21 22 21 H 0.000000 22 Cl 5.129409 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.086521 1.929830 0.359583 2 1 0 -0.887232 2.544285 0.781101 3 1 0 -0.109718 2.059800 -0.725379 4 6 0 -0.245660 0.463798 0.738195 5 6 0 -0.890237 -0.400189 -0.176706 6 6 0 -1.054067 -1.849682 0.144146 7 1 0 -1.695153 -2.359313 -0.572373 8 1 0 -0.056418 -2.302087 0.104248 9 1 0 -1.446790 -1.998487 1.151108 10 1 0 -0.794318 -0.156180 -1.228209 11 1 0 -0.589587 0.323310 1.767099 12 1 0 0.861654 2.336316 0.720663 13 1 0 0.898992 -0.063545 0.824977 14 8 0 2.184112 -0.599369 0.925881 15 6 0 2.645509 -0.619049 -0.374428 16 6 0 3.668636 0.517186 -0.708491 17 1 0 4.693972 0.140363 -0.749129 18 1 0 3.445136 0.996384 -1.665734 19 1 0 3.616918 1.276359 0.075116 20 1 0 3.126350 -1.587469 -0.608604 21 1 0 1.806834 -0.539334 -1.101586 22 17 0 -3.209970 0.227834 -0.357302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6549652 0.6154407 0.5519668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.9871826229 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.91D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998749 -0.049483 -0.002611 0.006682 Ang= -5.73 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 394 355. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1473 271. Error on total polarization charges = 0.02527 SCF Done: E(RB3LYP) = -772.716230608 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000322016 -0.000520926 -0.000497246 2 1 0.000268202 0.000828393 0.000241835 3 1 0.000030452 -0.000243815 -0.000716816 4 6 0.003000064 0.003428234 0.012730807 5 6 -0.002793659 -0.005721379 -0.008598330 6 6 0.000139718 0.000280902 0.001677576 7 1 -0.000045275 0.000042627 0.000011182 8 1 -0.000268023 0.000849194 -0.000264850 9 1 0.000035875 0.000010367 -0.000245324 10 1 0.000109556 0.000363620 0.000166594 11 1 -0.000837907 0.000000827 -0.002892816 12 1 -0.000437518 -0.000340324 0.000222676 13 1 -0.000687733 0.000545850 -0.016285704 14 8 -0.003449332 -0.001656924 0.009830811 15 6 0.008603387 -0.002524972 -0.004607856 16 6 -0.003748949 0.005092776 0.002151761 17 1 -0.000556522 -0.000785334 -0.000097143 18 1 0.000551023 -0.000040862 -0.000917540 19 1 0.000972888 -0.000345272 0.000597165 20 1 -0.000127171 0.000299627 0.001047983 21 1 -0.001372937 -0.000740098 0.000734235 22 17 0.000935877 0.001177489 0.005711001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016285704 RMS 0.003649076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008730024 RMS 0.001604135 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00227 0.00230 0.00786 0.00864 0.01804 Eigenvalues --- 0.02001 0.03342 0.03510 0.05005 0.05520 Eigenvalues --- 0.05614 0.05647 0.05815 0.06018 0.06131 Eigenvalues --- 0.06915 0.06928 0.07313 0.07976 0.08094 Eigenvalues --- 0.11222 0.12303 0.12660 0.13166 0.14149 Eigenvalues --- 0.15751 0.15900 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16028 0.16884 Eigenvalues --- 0.17539 0.17736 0.21961 0.22929 0.23129 Eigenvalues --- 0.24987 0.30113 0.32031 0.32594 0.34104 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34727 Eigenvalues --- 0.34766 0.34807 0.34813 0.34849 0.34991 Eigenvalues --- 0.35467 0.39998 0.42833 0.48503 0.51710 Eigenvectors required to have negative eigenvalues: D4 D6 D1 D3 D7 1 0.26252 0.25944 0.25865 0.25557 0.25531 D9 R10 D5 D2 D8 1 0.25223 0.22838 0.21204 0.20817 0.20483 RFO step: Lambda0=9.263406776D-04 Lambda=-2.24395722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06984624 RMS(Int)= 0.00323030 Iteration 2 RMS(Cart)= 0.00378561 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00002037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 -0.00011 0.00000 -0.00042 -0.00042 2.06654 R2 2.06540 -0.00004 0.00000 0.00057 0.00057 2.06597 R3 2.87706 -0.00025 0.00000 -0.00044 -0.00044 2.87662 R4 2.06547 0.00017 0.00000 -0.00043 -0.00043 2.06503 R5 2.67181 -0.00367 0.00000 0.00631 0.00631 2.67812 R6 2.06721 -0.00004 0.00000 0.00088 0.00088 2.06809 R7 2.38723 0.00746 0.00000 -0.01003 -0.01003 2.37721 R8 2.82248 0.00069 0.00000 0.00074 0.00074 2.82323 R9 2.04789 0.00014 0.00000 -0.00010 -0.00010 2.04779 R10 4.55427 0.00588 0.00000 -0.03092 -0.03092 4.52336 R11 2.05634 0.00002 0.00000 0.00004 0.00004 2.05638 R12 2.07144 0.00027 0.00000 0.00256 0.00256 2.07400 R13 2.06175 -0.00011 0.00000 -0.00073 -0.00073 2.06102 R14 2.63806 -0.00873 0.00000 0.00998 0.00998 2.64805 R15 2.60760 0.00455 0.00000 0.00207 0.00207 2.60968 R16 2.95754 -0.00510 0.00000 -0.01152 -0.01152 2.94602 R17 2.09059 -0.00060 0.00000 0.00144 0.00144 2.09203 R18 2.10303 -0.00062 0.00000 -0.00061 -0.00061 2.10242 R19 2.06574 0.00015 0.00000 0.00001 0.00001 2.06575 R20 2.06655 0.00024 0.00000 0.00168 0.00168 2.06823 R21 2.06410 0.00006 0.00000 0.00106 0.00106 2.06515 A1 1.87571 0.00020 0.00000 0.00151 0.00151 1.87722 A2 1.94828 -0.00060 0.00000 -0.00306 -0.00306 1.94523 A3 1.87425 0.00027 0.00000 0.00572 0.00572 1.87997 A4 1.93815 0.00010 0.00000 0.00135 0.00135 1.93950 A5 1.87772 -0.00009 0.00000 -0.00048 -0.00048 1.87724 A6 1.94619 0.00014 0.00000 -0.00463 -0.00463 1.94156 A7 2.06595 0.00025 0.00000 -0.00187 -0.00187 2.06407 A8 1.97190 0.00036 0.00000 0.00040 0.00042 1.97232 A9 1.90111 -0.00092 0.00000 -0.01020 -0.01022 1.89089 A10 1.96798 -0.00004 0.00000 0.00309 0.00307 1.97105 A11 1.77466 0.00057 0.00000 -0.00173 -0.00178 1.77288 A12 1.73823 -0.00042 0.00000 0.01124 0.01125 1.74948 A13 2.09907 0.00185 0.00000 -0.00190 -0.00199 2.09708 A14 2.03748 -0.00058 0.00000 -0.00218 -0.00229 2.03519 A15 1.90505 -0.00022 0.00000 0.00441 0.00441 1.90947 A16 2.02268 -0.00078 0.00000 -0.00741 -0.00749 2.01519 A17 1.73495 -0.00095 0.00000 0.00715 0.00718 1.74212 A18 1.52459 -0.00010 0.00000 0.00987 0.00991 1.53450 A19 1.95809 -0.00016 0.00000 -0.00104 -0.00105 1.95704 A20 1.86804 0.00123 0.00000 0.00647 0.00647 1.87451 A21 1.94993 -0.00002 0.00000 -0.00227 -0.00227 1.94765 A22 1.89541 -0.00055 0.00000 -0.00323 -0.00323 1.89218 A23 1.90899 -0.00003 0.00000 0.00023 0.00022 1.90921 A24 1.88064 -0.00048 0.00000 -0.00007 -0.00007 1.88057 A25 1.81850 0.00015 0.00000 -0.01327 -0.01327 1.80523 A26 1.99257 0.00048 0.00000 -0.00012 -0.00012 1.99245 A27 1.93616 -0.00089 0.00000 0.00464 0.00464 1.94080 A28 1.94198 -0.00073 0.00000 -0.00164 -0.00164 1.94033 A29 1.88200 0.00067 0.00000 -0.00323 -0.00323 1.87876 A30 1.87673 0.00048 0.00000 -0.00009 -0.00009 1.87664 A31 1.82548 0.00001 0.00000 0.00031 0.00031 1.82579 A32 1.95072 0.00025 0.00000 -0.00561 -0.00561 1.94511 A33 1.95127 0.00055 0.00000 -0.00101 -0.00101 1.95026 A34 1.89707 0.00066 0.00000 0.00369 0.00369 1.90076 A35 1.88621 -0.00048 0.00000 0.00306 0.00305 1.88926 A36 1.88670 -0.00043 0.00000 0.00053 0.00054 1.88724 A37 1.88992 -0.00063 0.00000 -0.00052 -0.00052 1.88940 A38 3.17770 0.00235 0.00000 0.01059 0.01058 3.18829 A39 3.13465 0.00067 0.00000 0.00239 0.00239 3.13704 D1 1.67340 -0.00034 0.00000 -0.11316 -0.11318 1.56023 D2 -0.68198 -0.00099 0.00000 -0.11648 -0.11648 -0.79847 D3 -2.59627 -0.00014 0.00000 -0.12436 -0.12434 -2.72061 D4 -0.41940 -0.00026 0.00000 -0.11394 -0.11395 -0.53336 D5 -2.77479 -0.00091 0.00000 -0.11726 -0.11726 -2.89205 D6 1.59411 -0.00006 0.00000 -0.12513 -0.12512 1.46899 D7 -2.51334 -0.00031 0.00000 -0.11114 -0.11116 -2.62450 D8 1.41445 -0.00096 0.00000 -0.11446 -0.11446 1.29999 D9 -0.49983 -0.00011 0.00000 -0.12233 -0.12232 -0.62215 D10 3.12834 0.00043 0.00000 0.02192 0.02192 -3.13293 D11 0.52201 -0.00029 0.00000 0.04695 0.04696 0.56897 D12 -1.16929 0.00019 0.00000 0.03365 0.03364 -1.13565 D13 -0.79780 0.00124 0.00000 0.02410 0.02410 -0.77370 D14 2.87906 0.00052 0.00000 0.04914 0.04915 2.92820 D15 1.18775 0.00100 0.00000 0.03583 0.03583 1.22358 D16 1.04770 0.00104 0.00000 0.03703 0.03702 1.08472 D17 -1.55863 0.00032 0.00000 0.06206 0.06207 -1.49656 D18 3.03325 0.00079 0.00000 0.04876 0.04875 3.08200 D19 -1.20424 -0.00096 0.00000 -0.01961 -0.01962 -1.22385 D20 0.98977 -0.00056 0.00000 -0.02717 -0.02721 0.96256 D21 3.01683 -0.00034 0.00000 -0.01938 -0.01933 2.99750 D22 2.98969 -0.00044 0.00000 0.00747 0.00746 2.99715 D23 -1.21612 -0.00042 0.00000 0.00704 0.00702 -1.20909 D24 0.83866 -0.00027 0.00000 0.00965 0.00963 0.84830 D25 -0.68285 0.00033 0.00000 -0.01585 -0.01582 -0.69866 D26 1.39453 0.00034 0.00000 -0.01628 -0.01625 1.37828 D27 -2.83388 0.00049 0.00000 -0.01367 -0.01364 -2.84751 D28 0.91631 -0.00039 0.00000 -0.00255 -0.00257 0.91374 D29 2.99369 -0.00038 0.00000 -0.00299 -0.00300 2.99069 D30 -1.23472 -0.00022 0.00000 -0.00038 -0.00039 -1.23511 D31 1.80742 0.00016 0.00000 0.08300 0.08300 1.89042 D32 -2.34522 0.00071 0.00000 0.08223 0.08223 -2.26299 D33 -0.32066 -0.00027 0.00000 0.08448 0.08447 -0.23619 D34 1.81123 -0.00059 0.00000 -0.15628 -0.15628 1.65495 D35 -2.35492 -0.00064 0.00000 -0.15704 -0.15703 -2.51196 D36 -0.26968 -0.00065 0.00000 -0.15590 -0.15590 -0.42558 D37 -0.34876 -0.00028 0.00000 -0.15976 -0.15976 -0.50852 D38 1.76827 -0.00032 0.00000 -0.16052 -0.16052 1.60776 D39 -2.42967 -0.00033 0.00000 -0.15938 -0.15938 -2.58905 D40 -2.30842 -0.00084 0.00000 -0.15855 -0.15855 -2.46697 D41 -0.19139 -0.00088 0.00000 -0.15930 -0.15930 -0.35069 D42 1.89386 -0.00089 0.00000 -0.15817 -0.15817 1.73569 Item Value Threshold Converged? Maximum Force 0.008730 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.286918 0.001800 NO RMS Displacement 0.070050 0.001200 NO Predicted change in Energy=-6.392258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137618 0.053965 -0.149832 2 1 0 -0.052267 -0.212001 0.893761 3 1 0 1.203130 0.279923 -0.243951 4 6 0 -0.714794 1.237035 -0.586824 5 6 0 -0.194911 2.542666 -0.403800 6 6 0 -1.000262 3.734515 -0.807410 7 1 0 -0.544712 4.667009 -0.480170 8 1 0 -1.051828 3.739860 -1.903700 9 1 0 -2.020733 3.676945 -0.426842 10 1 0 0.879263 2.654287 -0.493125 11 1 0 -1.760988 1.147509 -0.278361 12 1 0 -0.067374 -0.828751 -0.760516 13 1 0 -0.845551 1.190304 -1.837101 14 8 0 -0.979438 1.073630 -3.227088 15 6 0 0.284608 1.370801 -3.697180 16 6 0 1.062713 0.141166 -4.256574 17 1 0 0.944708 0.052499 -5.339713 18 1 0 2.132204 0.201867 -4.032206 19 1 0 0.667329 -0.767527 -3.795894 20 1 0 0.244803 2.134999 -4.497171 21 1 0 0.911640 1.830180 -2.901206 22 17 0 0.041549 2.983590 1.936984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093563 0.000000 3 H 1.093266 1.764199 0.000000 4 C 1.522242 2.175035 2.170727 0.000000 5 C 2.523629 3.048311 2.664596 1.417198 0.000000 6 C 3.908148 4.400871 4.136016 2.523402 1.493986 7 H 4.674919 5.092635 4.728348 3.435844 2.154304 8 H 4.251665 4.943896 4.450928 2.848137 2.101733 9 H 4.226250 4.554421 4.686843 2.772045 2.149592 10 H 2.725722 3.317651 2.409270 2.135041 1.083646 11 H 2.194780 2.478278 3.088670 1.094388 2.101142 12 H 1.092769 1.765572 1.763569 2.171817 3.392633 13 H 2.259373 3.170705 2.750276 1.257964 2.075227 14 O 3.428854 4.415189 3.780566 2.658521 3.277881 15 C 3.786733 4.867802 3.736107 3.269712 3.528393 16 C 4.210551 5.281464 4.017477 4.222266 4.710912 17 H 5.252263 6.318237 5.107377 5.171753 5.644723 18 H 4.367274 5.404476 3.901301 4.587769 4.905113 19 H 3.774813 4.776955 3.741729 4.028233 4.817379 20 H 4.820949 5.887173 4.738099 4.125285 4.137055 21 H 3.365131 4.416038 3.090189 2.890237 2.822964 22 Cl 3.598156 3.362873 3.662726 3.161030 2.393657 6 7 8 9 10 6 C 0.000000 7 H 1.088190 0.000000 8 H 1.097515 1.772910 0.000000 9 H 1.090645 1.778119 1.767441 0.000000 10 H 2.190498 2.465548 2.626271 3.075744 0.000000 11 H 2.747944 3.729201 3.140847 2.547069 3.047529 12 H 4.657883 5.523570 4.811259 4.922219 3.619278 13 H 2.749037 3.744228 2.558753 3.090836 2.631445 14 O 3.596607 4.543888 2.977478 3.962692 3.664396 15 C 3.948266 4.679948 3.258078 4.618226 3.502416 16 C 5.391174 6.109689 4.791440 6.056090 4.529126 17 H 6.154829 6.864928 5.421159 6.787249 5.501181 18 H 5.717627 6.302407 5.214018 6.505513 4.484341 19 H 5.655111 6.480529 5.181933 6.191084 4.760463 20 H 4.209866 4.813596 3.314049 4.906916 4.087124 21 H 3.415530 4.003745 2.914978 4.258149 2.545398 22 Cl 3.030009 3.003370 4.064267 3.212696 2.591454 11 12 13 14 15 11 H 0.000000 12 H 2.646961 0.000000 13 H 1.808183 2.416853 0.000000 14 O 3.051438 3.245749 1.401286 0.000000 15 C 3.990319 3.685907 2.183972 1.380981 0.000000 16 C 4.981184 3.800034 3.255152 2.469759 1.558965 17 H 5.842698 4.771787 4.094865 3.034506 2.207162 18 H 5.490222 4.074834 3.829167 3.330240 2.211845 19 H 4.683708 3.123628 3.155754 2.534806 2.174550 20 H 4.774588 4.779524 3.026102 2.058732 1.107054 21 H 3.806349 3.551187 2.151623 2.062702 1.112553 22 Cl 3.395303 4.671436 4.271596 5.599821 5.865490 16 17 18 19 20 16 C 0.000000 17 H 1.093150 0.000000 18 H 1.094458 1.772578 0.000000 19 H 1.092831 1.769960 1.772408 0.000000 20 H 2.168463 2.352988 2.741437 3.015788 0.000000 21 H 2.170856 3.017873 2.328162 2.758303 1.756329 22 Cl 6.890741 7.896664 6.909417 6.879562 6.493055 21 22 21 H 0.000000 22 Cl 5.049306 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.103599 1.920100 0.390858 2 1 0 -0.966525 2.507557 0.716640 3 1 0 -0.011680 2.041585 -0.691742 4 6 0 -0.254691 0.452930 0.767428 5 6 0 -0.896288 -0.413369 -0.152533 6 6 0 -1.077086 -1.858912 0.178694 7 1 0 -1.706982 -2.370012 -0.546678 8 1 0 -0.083791 -2.325515 0.164997 9 1 0 -1.493522 -1.992706 1.177788 10 1 0 -0.762278 -0.189656 -1.204332 11 1 0 -0.594907 0.308593 1.797528 12 1 0 0.787636 2.356555 0.848408 13 1 0 0.892724 -0.057986 0.837268 14 8 0 2.195252 -0.567053 0.926016 15 6 0 2.619650 -0.593232 -0.387874 16 6 0 3.691583 0.484600 -0.733721 17 1 0 4.704434 0.081475 -0.652478 18 1 0 3.559346 0.877484 -1.746634 19 1 0 3.598629 1.315139 -0.029559 20 1 0 3.040525 -1.582243 -0.652996 21 1 0 1.766678 -0.454268 -1.088517 22 17 0 -3.186454 0.239277 -0.394996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6378062 0.6156326 0.5546614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.3095806565 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.91D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002987 0.001343 0.000988 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1133 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1289 252. Error on total polarization charges = 0.02493 SCF Done: E(RB3LYP) = -772.717562320 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000578114 -0.000038523 -0.000836242 2 1 0.000280325 0.000362576 0.000274091 3 1 -0.000194976 -0.000104090 -0.000510306 4 6 0.003444947 0.003877755 0.011624995 5 6 -0.002795974 -0.005846319 -0.008975514 6 6 -0.000156734 0.000430907 0.001036900 7 1 -0.000091100 0.000065822 0.000088046 8 1 -0.000006953 0.000303238 0.000502834 9 1 -0.000230918 0.000191382 -0.000193228 10 1 0.000284747 -0.000089036 0.001082219 11 1 -0.000265571 0.000071872 -0.002011485 12 1 -0.000377660 -0.000411152 0.000442000 13 1 -0.001246593 0.000139848 -0.014431232 14 8 -0.002448119 -0.001083261 0.007892876 15 6 0.007357571 -0.001945411 -0.004427588 16 6 -0.003470307 0.004067146 0.002486196 17 1 -0.000572956 -0.001173666 -0.000001820 18 1 0.000234762 0.000327270 -0.001415849 19 1 0.001187414 -0.000141454 0.000578031 20 1 -0.000014931 0.000395117 0.001105341 21 1 -0.001166364 -0.000588981 0.000736110 22 17 0.000827504 0.001188958 0.004953626 ------------------------------------------------------------------- Cartesian Forces: Max 0.014431232 RMS 0.003306067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007453060 RMS 0.001469605 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00338 -0.00040 0.00777 0.00815 0.01797 Eigenvalues --- 0.02013 0.03312 0.03506 0.04991 0.05520 Eigenvalues --- 0.05614 0.05647 0.05813 0.06014 0.06131 Eigenvalues --- 0.06915 0.06928 0.07310 0.07829 0.07983 Eigenvalues --- 0.10910 0.12302 0.12673 0.13142 0.14150 Eigenvalues --- 0.15751 0.15871 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16024 0.16871 Eigenvalues --- 0.17543 0.17734 0.21965 0.22831 0.22952 Eigenvalues --- 0.24959 0.30112 0.32031 0.32590 0.34103 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34764 0.34807 0.34813 0.34849 0.34991 Eigenvalues --- 0.35466 0.39944 0.42674 0.48468 0.51723 Eigenvectors required to have negative eigenvalues: D21 D20 D19 R10 R14 1 -0.31876 -0.31790 -0.31400 -0.28984 0.25373 D4 D1 D7 D6 D3 1 -0.21004 -0.20588 -0.20240 -0.18522 -0.18106 RFO step: Lambda0=3.044222416D-03 Lambda=-3.25752200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15468477 RMS(Int)= 0.02430254 Iteration 2 RMS(Cart)= 0.06992355 RMS(Int)= 0.00189431 Iteration 3 RMS(Cart)= 0.00272476 RMS(Int)= 0.00017262 Iteration 4 RMS(Cart)= 0.00000501 RMS(Int)= 0.00017259 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00012 0.00000 0.00050 0.00050 2.06703 R2 2.06597 -0.00017 0.00000 0.00060 0.00060 2.06657 R3 2.87662 -0.00052 0.00000 -0.00147 -0.00147 2.87515 R4 2.06503 0.00016 0.00000 -0.00073 -0.00073 2.06430 R5 2.67812 -0.00447 0.00000 0.02339 0.02340 2.70151 R6 2.06809 -0.00032 0.00000 0.00002 0.00002 2.06811 R7 2.37721 0.00745 0.00000 -0.04874 -0.04874 2.32847 R8 2.82323 0.00065 0.00000 0.00742 0.00742 2.83064 R9 2.04779 0.00018 0.00000 0.00059 0.00059 2.04838 R10 4.52336 0.00515 0.00000 -0.17209 -0.17209 4.35127 R11 2.05638 0.00004 0.00000 0.00066 0.00066 2.05704 R12 2.07400 -0.00050 0.00000 -0.00309 -0.00309 2.07092 R13 2.06102 0.00014 0.00000 0.00043 0.00043 2.06145 R14 2.64805 -0.00699 0.00000 0.13327 0.13327 2.78132 R15 2.60968 0.00381 0.00000 0.00495 0.00495 2.61463 R16 2.94602 -0.00434 0.00000 -0.02456 -0.02456 2.92145 R17 2.09203 -0.00052 0.00000 0.00353 0.00353 2.09556 R18 2.10242 -0.00037 0.00000 0.00216 0.00216 2.10458 R19 2.06575 0.00016 0.00000 0.00147 0.00147 2.06722 R20 2.06823 -0.00004 0.00000 0.00159 0.00159 2.06981 R21 2.06515 -0.00008 0.00000 0.00044 0.00044 2.06559 A1 1.87722 0.00013 0.00000 0.00173 0.00174 1.87896 A2 1.94523 -0.00018 0.00000 0.00127 0.00127 1.94650 A3 1.87997 -0.00010 0.00000 0.00587 0.00587 1.88584 A4 1.93950 -0.00018 0.00000 -0.00135 -0.00136 1.93814 A5 1.87724 -0.00000 0.00000 0.00053 0.00051 1.87775 A6 1.94156 0.00034 0.00000 -0.00757 -0.00758 1.93398 A7 2.06407 0.00035 0.00000 -0.00621 -0.00627 2.05780 A8 1.97232 0.00018 0.00000 -0.01097 -0.01120 1.96112 A9 1.89089 -0.00060 0.00000 -0.01522 -0.01510 1.87578 A10 1.97105 -0.00013 0.00000 -0.01756 -0.01838 1.95267 A11 1.77288 0.00041 0.00000 0.02325 0.02324 1.79612 A12 1.74948 -0.00037 0.00000 0.03990 0.04006 1.78953 A13 2.09708 0.00135 0.00000 -0.01308 -0.01340 2.08368 A14 2.03519 -0.00070 0.00000 -0.00922 -0.00958 2.02561 A15 1.90947 0.00002 0.00000 0.00405 0.00419 1.91366 A16 2.01519 -0.00009 0.00000 -0.00150 -0.00197 2.01322 A17 1.74212 -0.00100 0.00000 0.01077 0.01085 1.75297 A18 1.53450 -0.00023 0.00000 0.03161 0.03164 1.56614 A19 1.95704 -0.00006 0.00000 -0.00126 -0.00126 1.95578 A20 1.87451 0.00032 0.00000 0.00680 0.00680 1.88131 A21 1.94765 0.00037 0.00000 -0.00091 -0.00092 1.94673 A22 1.89218 -0.00018 0.00000 -0.00215 -0.00215 1.89003 A23 1.90921 -0.00019 0.00000 -0.00208 -0.00208 1.90713 A24 1.88057 -0.00028 0.00000 -0.00025 -0.00025 1.88032 A25 1.80523 0.00233 0.00000 0.00747 0.00747 1.81269 A26 1.99245 -0.00004 0.00000 -0.00319 -0.00319 1.98926 A27 1.94080 -0.00094 0.00000 0.00126 0.00127 1.94207 A28 1.94033 -0.00025 0.00000 0.00254 0.00254 1.94288 A29 1.87876 0.00097 0.00000 0.00398 0.00399 1.88275 A30 1.87664 0.00046 0.00000 -0.00069 -0.00069 1.87595 A31 1.82579 -0.00014 0.00000 -0.00399 -0.00399 1.82180 A32 1.94511 0.00066 0.00000 0.00597 0.00595 1.95107 A33 1.95026 0.00029 0.00000 0.00313 0.00312 1.95338 A34 1.90076 0.00061 0.00000 0.00731 0.00729 1.90805 A35 1.88926 -0.00062 0.00000 -0.00723 -0.00723 1.88203 A36 1.88724 -0.00057 0.00000 -0.00577 -0.00580 1.88144 A37 1.88940 -0.00043 0.00000 -0.00405 -0.00407 1.88534 A38 3.18829 0.00213 0.00000 0.02913 0.02897 3.21726 A39 3.13704 0.00112 0.00000 0.01047 0.01057 3.14761 D1 1.56023 -0.00035 0.00000 -0.25783 -0.25786 1.30236 D2 -0.79847 -0.00074 0.00000 -0.20942 -0.20938 -1.00784 D3 -2.72061 -0.00005 0.00000 -0.24298 -0.24299 -2.96360 D4 -0.53336 -0.00027 0.00000 -0.25997 -0.26000 -0.79336 D5 -2.89205 -0.00066 0.00000 -0.21156 -0.21151 -3.10356 D6 1.46899 0.00003 0.00000 -0.24512 -0.24512 1.22387 D7 -2.62450 -0.00037 0.00000 -0.25467 -0.25471 -2.87921 D8 1.29999 -0.00076 0.00000 -0.20626 -0.20623 1.09377 D9 -0.62215 -0.00007 0.00000 -0.23982 -0.23983 -0.86199 D10 -3.13293 0.00046 0.00000 0.04651 0.04649 -3.08643 D11 0.56897 -0.00053 0.00000 0.09168 0.09148 0.66045 D12 -1.13565 0.00003 0.00000 0.05553 0.05543 -1.08021 D13 -0.77370 0.00099 0.00000 0.00091 0.00122 -0.77248 D14 2.92820 -0.00000 0.00000 0.04607 0.04621 2.97441 D15 1.22358 0.00055 0.00000 0.00993 0.01016 1.23375 D16 1.08472 0.00073 0.00000 0.05201 0.05197 1.13669 D17 -1.49656 -0.00026 0.00000 0.09717 0.09696 -1.39961 D18 3.08200 0.00030 0.00000 0.06103 0.06091 -3.14027 D19 -1.22385 -0.00121 0.00000 -0.30325 -0.30326 -1.52711 D20 0.96256 -0.00056 0.00000 -0.30267 -0.30352 0.65904 D21 2.99750 -0.00052 0.00000 -0.29673 -0.29588 2.70162 D22 2.99715 -0.00035 0.00000 0.03814 0.03812 3.03527 D23 -1.20909 -0.00040 0.00000 0.03911 0.03909 -1.17001 D24 0.84830 -0.00033 0.00000 0.04247 0.04244 0.89074 D25 -0.69866 0.00044 0.00000 -0.00883 -0.00884 -0.70751 D26 1.37828 0.00039 0.00000 -0.00786 -0.00788 1.37040 D27 -2.84751 0.00046 0.00000 -0.00451 -0.00452 -2.85203 D28 0.91374 -0.00032 0.00000 0.03163 0.03167 0.94541 D29 2.99069 -0.00037 0.00000 0.03260 0.03263 3.02332 D30 -1.23511 -0.00030 0.00000 0.03596 0.03599 -1.19912 D31 1.89042 -0.00011 0.00000 0.14371 0.14371 2.03413 D32 -2.26299 0.00041 0.00000 0.14759 0.14759 -2.11540 D33 -0.23619 -0.00050 0.00000 0.14502 0.14502 -0.09117 D34 1.65495 -0.00090 0.00000 -0.11314 -0.11313 1.54182 D35 -2.51196 -0.00103 0.00000 -0.11602 -0.11603 -2.62799 D36 -0.42558 -0.00099 0.00000 -0.11435 -0.11435 -0.53993 D37 -0.50852 -0.00039 0.00000 -0.11559 -0.11559 -0.62411 D38 1.60776 -0.00052 0.00000 -0.11848 -0.11848 1.48928 D39 -2.58905 -0.00048 0.00000 -0.11680 -0.11680 -2.70585 D40 -2.46697 -0.00090 0.00000 -0.11255 -0.11254 -2.57951 D41 -0.35069 -0.00104 0.00000 -0.11544 -0.11544 -0.46613 D42 1.73569 -0.00100 0.00000 -0.11376 -0.11376 1.62193 Item Value Threshold Converged? Maximum Force 0.007453 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.765611 0.001800 NO RMS Displacement 0.210579 0.001200 NO Predicted change in Energy=-3.312847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013848 0.005826 0.008611 2 1 0 -0.062826 -0.035334 1.100565 3 1 0 1.041745 0.040816 -0.274984 4 6 0 -0.766950 1.209061 -0.539038 5 6 0 -0.163580 2.497271 -0.397076 6 6 0 -0.907343 3.712316 -0.859912 7 1 0 -0.388003 4.633079 -0.600293 8 1 0 -0.988803 3.659449 -1.951484 9 1 0 -1.918750 3.742226 -0.452288 10 1 0 0.912322 2.535678 -0.523269 11 1 0 -1.818445 1.215537 -0.235688 12 1 0 -0.430492 -0.924444 -0.384207 13 1 0 -0.842146 1.073486 -1.761417 14 8 0 -0.933966 0.801119 -3.204890 15 6 0 0.230293 1.343600 -3.719249 16 6 0 1.177297 0.304202 -4.361781 17 1 0 0.948105 0.145362 -5.419569 18 1 0 2.227307 0.607011 -4.287879 19 1 0 1.064705 -0.653977 -3.847969 20 1 0 0.010583 2.119927 -4.480007 21 1 0 0.807782 1.881770 -2.933631 22 17 0 0.091719 2.990487 1.837536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093826 0.000000 3 H 1.093584 1.765788 0.000000 4 C 1.521465 2.175455 2.169308 0.000000 5 C 2.528695 2.944005 2.738957 1.429578 0.000000 6 C 3.910337 4.312952 4.197737 2.527639 1.497910 7 H 4.682118 4.979230 4.820672 3.445468 2.157160 8 H 4.259280 4.880968 4.475296 2.837010 2.108989 9 H 4.219214 4.486175 4.743037 2.784079 2.152576 10 H 2.746059 3.193408 2.510525 2.140121 1.083958 11 H 2.186242 2.536227 3.092280 1.094396 2.099396 12 H 1.092383 1.769249 1.763841 2.165415 3.432133 13 H 2.226876 3.166664 2.612458 1.232171 2.085435 14 O 3.435942 4.471630 3.614670 2.702051 3.369605 15 C 3.968147 5.021751 3.770764 3.335617 3.538775 16 C 4.539624 5.611632 4.097518 4.383176 4.725081 17 H 5.514523 6.600513 5.146499 5.281331 5.656214 18 H 4.883034 5.890045 4.222494 4.835478 4.942445 19 H 4.058550 5.112927 3.639984 4.216028 4.831946 20 H 4.961625 5.982752 4.802939 4.118917 4.104028 21 H 3.584834 4.550602 3.242261 2.943874 2.785049 22 Cl 3.502044 3.118109 3.750447 3.091746 2.302593 6 7 8 9 10 6 C 0.000000 7 H 1.088540 0.000000 8 H 1.095883 1.770490 0.000000 9 H 1.090870 1.777277 1.766138 0.000000 10 H 2.192940 2.468981 2.630007 3.078273 0.000000 11 H 2.730141 3.722727 3.099188 2.537939 3.046730 12 H 4.685427 5.561884 4.876489 4.898710 3.714153 13 H 2.789334 3.771625 2.597082 3.161498 2.597917 14 O 3.738274 4.665395 3.121551 4.146894 3.688979 15 C 3.883405 4.575024 3.158218 4.587465 3.478578 16 C 5.312631 5.944588 4.664676 6.057199 4.447906 17 H 6.079171 6.719390 5.303587 6.769799 5.448729 18 H 5.587477 6.053706 5.011934 6.459963 4.429585 19 H 5.646412 6.372654 5.139960 6.305415 4.609854 20 H 4.059972 4.639718 3.124472 4.751495 4.079431 21 H 3.254667 3.800535 2.711544 4.129448 2.499674 22 Cl 2.965703 2.978465 3.996463 3.138534 2.540402 11 12 13 14 15 11 H 0.000000 12 H 2.554993 0.000000 13 H 1.816916 2.461279 0.000000 14 O 3.125732 3.344743 1.471811 0.000000 15 C 4.043380 4.086951 2.248599 1.383601 0.000000 16 C 5.179734 4.462696 3.381101 2.458202 1.545966 17 H 5.972578 5.329155 4.177139 2.979432 2.200481 18 H 5.758355 4.964666 4.002768 3.347266 2.203172 19 H 4.985599 3.782382 3.312689 2.554514 2.168669 20 H 4.709300 5.122336 3.035279 2.063335 1.108923 21 H 3.823588 3.988449 2.179374 2.067625 1.113695 22 Cl 3.331281 4.531614 4.183236 5.592085 5.797353 16 17 18 19 20 16 C 0.000000 17 H 1.093926 0.000000 18 H 1.095297 1.769238 0.000000 19 H 1.093064 1.767051 1.770666 0.000000 20 H 2.161494 2.379208 2.690668 3.034006 0.000000 21 H 2.159832 3.035571 2.339669 2.707773 1.755997 22 Cl 6.842963 7.841793 6.911035 6.823034 6.377759 21 22 21 H 0.000000 22 Cl 4.950357 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.294683 2.012421 0.287556 2 1 0 -1.284724 2.474485 0.340192 3 1 0 0.047310 2.078080 -0.749100 4 6 0 -0.327240 0.567089 0.761700 5 6 0 -0.902651 -0.409848 -0.109042 6 6 0 -1.016738 -1.830115 0.353086 7 1 0 -1.565118 -2.447879 -0.355834 8 1 0 -0.002363 -2.233776 0.448276 9 1 0 -1.493678 -1.895695 1.331976 10 1 0 -0.704523 -0.280512 -1.166861 11 1 0 -0.703067 0.472984 1.785224 12 1 0 0.388845 2.606068 0.898843 13 1 0 0.839769 0.186627 0.869341 14 8 0 2.261137 -0.162720 1.023926 15 6 0 2.627743 -0.621785 -0.228755 16 6 0 3.705949 0.241334 -0.923383 17 1 0 4.717091 -0.083364 -0.661009 18 1 0 3.615628 0.208471 -2.014455 19 1 0 3.596201 1.281577 -0.606150 20 1 0 3.004501 -1.663652 -0.181049 21 1 0 1.750579 -0.675884 -0.912841 22 17 0 -3.120578 0.089391 -0.474408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5597320 0.6150257 0.5613068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.8034060127 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.86D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997255 0.073183 0.003753 -0.010570 Ang= 8.49 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1120 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1161 126. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -772.717801376 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000219483 -0.000083470 -0.000159108 2 1 0.000131752 0.000079136 -0.000043091 3 1 0.000042424 -0.000205299 -0.000130965 4 6 0.000443836 0.000823856 0.002786943 5 6 -0.000683180 -0.001120242 -0.003057513 6 6 0.000345702 0.000238130 0.000583087 7 1 -0.000053115 -0.000029436 0.000084257 8 1 -0.000103214 0.000140710 -0.000187656 9 1 0.000078034 -0.000123459 -0.000039467 10 1 0.000116722 0.000273499 0.000435336 11 1 -0.000409803 -0.000227703 -0.000896227 12 1 -0.000092988 -0.000095804 0.000130328 13 1 -0.000444697 -0.000815798 -0.003125902 14 8 -0.000350646 0.000864577 0.001298584 15 6 0.000482862 -0.000225052 -0.001266049 16 6 -0.000419382 0.000397392 0.000449681 17 1 -0.000990713 -0.000885234 0.000273707 18 1 0.000024225 0.000744686 -0.001220758 19 1 0.001028254 0.000294045 0.000906377 20 1 0.000916314 0.000540361 0.000455118 21 1 -0.000490628 -0.001005218 0.001220227 22 17 0.000208757 0.000420322 0.001503090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125902 RMS 0.000869120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221137 RMS 0.000432181 Search for a saddle point. Step number 10 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 4 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00198 0.00000 0.00753 0.01034 0.01763 Eigenvalues --- 0.01972 0.03259 0.03512 0.04957 0.05520 Eigenvalues --- 0.05614 0.05647 0.05810 0.06047 0.06132 Eigenvalues --- 0.06917 0.06927 0.07307 0.07455 0.07985 Eigenvalues --- 0.10691 0.12320 0.12687 0.13102 0.14149 Eigenvalues --- 0.15752 0.15838 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16019 0.16874 Eigenvalues --- 0.17547 0.17746 0.21969 0.22657 0.22942 Eigenvalues --- 0.24927 0.30112 0.32034 0.32589 0.34102 Eigenvalues --- 0.34272 0.34377 0.34399 0.34543 0.34726 Eigenvalues --- 0.34742 0.34808 0.34812 0.34847 0.34990 Eigenvalues --- 0.35466 0.39919 0.42034 0.48551 0.51789 Eigenvectors required to have negative eigenvalues: D20 D21 D19 R10 R14 1 -0.35075 -0.34446 -0.34432 -0.26167 0.22435 D4 D1 D7 D6 D3 1 -0.22163 -0.21833 -0.21372 -0.20051 -0.19721 RFO step: Lambda0=8.905957344D-04 Lambda=-2.67101583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15935123 RMS(Int)= 0.02505662 Iteration 2 RMS(Cart)= 0.02937915 RMS(Int)= 0.00101958 Iteration 3 RMS(Cart)= 0.00105670 RMS(Int)= 0.00006760 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00006759 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06703 -0.00004 0.00000 0.00029 0.00029 2.06732 R2 2.06657 0.00006 0.00000 0.00130 0.00130 2.06787 R3 2.87515 0.00030 0.00000 0.00150 0.00150 2.87666 R4 2.06430 0.00006 0.00000 -0.00052 -0.00052 2.06378 R5 2.70151 -0.00023 0.00000 0.02191 0.02191 2.72342 R6 2.06811 0.00014 0.00000 0.00153 0.00153 2.06964 R7 2.32847 0.00102 0.00000 -0.04484 -0.04484 2.28363 R8 2.83064 -0.00007 0.00000 0.00305 0.00305 2.83370 R9 2.04838 0.00008 0.00000 0.00072 0.00072 2.04910 R10 4.35127 0.00157 0.00000 -0.13280 -0.13280 4.21847 R11 2.05704 -0.00002 0.00000 0.00039 0.00039 2.05744 R12 2.07092 0.00020 0.00000 -0.00012 -0.00012 2.07080 R13 2.06145 -0.00010 0.00000 -0.00063 -0.00063 2.06082 R14 2.78132 -0.00222 0.00000 0.09462 0.09462 2.87594 R15 2.61463 0.00003 0.00000 -0.00722 -0.00722 2.60741 R16 2.92145 -0.00074 0.00000 -0.01275 -0.01275 2.90870 R17 2.09556 -0.00012 0.00000 0.00438 0.00438 2.09994 R18 2.10458 0.00011 0.00000 0.00262 0.00262 2.10720 R19 2.06722 0.00007 0.00000 0.00053 0.00053 2.06775 R20 2.06981 0.00014 0.00000 0.00219 0.00219 2.07200 R21 2.06559 0.00008 0.00000 0.00126 0.00126 2.06685 A1 1.87896 -0.00005 0.00000 0.00092 0.00091 1.87987 A2 1.94650 -0.00005 0.00000 0.00167 0.00166 1.94816 A3 1.88584 -0.00003 0.00000 0.00385 0.00386 1.88970 A4 1.93814 0.00017 0.00000 0.00271 0.00271 1.94085 A5 1.87775 -0.00010 0.00000 -0.00065 -0.00065 1.87709 A6 1.93398 0.00005 0.00000 -0.00829 -0.00829 1.92569 A7 2.05780 -0.00005 0.00000 -0.00510 -0.00511 2.05268 A8 1.96112 0.00009 0.00000 -0.00601 -0.00605 1.95508 A9 1.87578 0.00005 0.00000 -0.00863 -0.00860 1.86719 A10 1.95267 0.00020 0.00000 -0.00791 -0.00818 1.94449 A11 1.79612 -0.00008 0.00000 0.00540 0.00535 1.80147 A12 1.78953 -0.00029 0.00000 0.02891 0.02895 1.81848 A13 2.08368 0.00064 0.00000 -0.00895 -0.00913 2.07455 A14 2.02561 -0.00002 0.00000 -0.00379 -0.00405 2.02156 A15 1.91366 -0.00008 0.00000 0.00537 0.00542 1.91908 A16 2.01322 -0.00037 0.00000 -0.00684 -0.00706 2.00616 A17 1.75297 -0.00040 0.00000 0.00603 0.00610 1.75907 A18 1.56614 -0.00005 0.00000 0.02307 0.02310 1.58923 A19 1.95578 -0.00002 0.00000 -0.00044 -0.00045 1.95533 A20 1.88131 0.00029 0.00000 0.00686 0.00686 1.88817 A21 1.94673 -0.00018 0.00000 -0.00519 -0.00519 1.94154 A22 1.89003 -0.00007 0.00000 0.00052 0.00052 1.89054 A23 1.90713 0.00006 0.00000 -0.00108 -0.00109 1.90605 A24 1.88032 -0.00007 0.00000 -0.00041 -0.00040 1.87992 A25 1.81269 -0.00007 0.00000 -0.00175 -0.00175 1.81094 A26 1.98926 0.00023 0.00000 -0.00315 -0.00315 1.98611 A27 1.94207 -0.00014 0.00000 0.01153 0.01153 1.95359 A28 1.94288 -0.00027 0.00000 0.00360 0.00356 1.94644 A29 1.88275 0.00002 0.00000 -0.00563 -0.00563 1.87712 A30 1.87595 0.00002 0.00000 -0.00825 -0.00826 1.86768 A31 1.82180 0.00014 0.00000 0.00151 0.00145 1.82325 A32 1.95107 -0.00024 0.00000 -0.00943 -0.00945 1.94162 A33 1.95338 -0.00000 0.00000 -0.00549 -0.00551 1.94787 A34 1.90805 0.00010 0.00000 0.00335 0.00335 1.91140 A35 1.88203 0.00009 0.00000 0.00495 0.00491 1.88695 A36 1.88144 0.00008 0.00000 0.00297 0.00298 1.88442 A37 1.88534 -0.00001 0.00000 0.00438 0.00439 1.88972 A38 3.21726 -0.00044 0.00000 0.01639 0.01633 3.23358 A39 3.14761 -0.00023 0.00000 0.00290 0.00293 3.15054 D1 1.30236 0.00006 0.00000 -0.22293 -0.22295 1.07942 D2 -1.00784 -0.00031 0.00000 -0.19890 -0.19888 -1.20672 D3 -2.96360 -0.00003 0.00000 -0.22544 -0.22543 3.09415 D4 -0.79336 0.00004 0.00000 -0.22705 -0.22707 -1.02043 D5 -3.10356 -0.00033 0.00000 -0.20302 -0.20301 2.97662 D6 1.22387 -0.00005 0.00000 -0.22957 -0.22956 0.99431 D7 -2.87921 0.00002 0.00000 -0.22256 -0.22258 -3.10180 D8 1.09377 -0.00034 0.00000 -0.19853 -0.19852 0.89525 D9 -0.86199 -0.00007 0.00000 -0.22508 -0.22507 -1.08706 D10 -3.08643 0.00006 0.00000 0.01904 0.01903 -3.06741 D11 0.66045 -0.00022 0.00000 0.05433 0.05428 0.71473 D12 -1.08021 -0.00010 0.00000 0.02536 0.02532 -1.05489 D13 -0.77248 0.00037 0.00000 -0.00405 -0.00396 -0.77644 D14 2.97441 0.00009 0.00000 0.03124 0.03129 3.00570 D15 1.23375 0.00021 0.00000 0.00228 0.00233 1.23607 D16 1.13669 0.00008 0.00000 0.02872 0.02871 1.16540 D17 -1.39961 -0.00020 0.00000 0.06401 0.06396 -1.33564 D18 -3.14027 -0.00008 0.00000 0.03505 0.03500 -3.10527 D19 -1.52711 0.00003 0.00000 -0.18914 -0.18916 -1.71627 D20 0.65904 -0.00010 0.00000 -0.19666 -0.19695 0.46209 D21 2.70162 -0.00009 0.00000 -0.18794 -0.18764 2.51399 D22 3.03527 -0.00024 0.00000 0.04186 0.04182 3.07709 D23 -1.17001 -0.00015 0.00000 0.04665 0.04661 -1.12340 D24 0.89074 -0.00016 0.00000 0.04741 0.04737 0.93811 D25 -0.70751 0.00016 0.00000 0.00783 0.00787 -0.69963 D26 1.37040 0.00024 0.00000 0.01262 0.01267 1.38307 D27 -2.85203 0.00024 0.00000 0.01338 0.01342 -2.83862 D28 0.94541 -0.00018 0.00000 0.03530 0.03529 0.98071 D29 3.02332 -0.00009 0.00000 0.04008 0.04009 3.06341 D30 -1.19912 -0.00010 0.00000 0.04085 0.04084 -1.15828 D31 2.03413 -0.00010 0.00000 0.13223 0.13223 2.16636 D32 -2.11540 -0.00000 0.00000 0.13136 0.13133 -1.98407 D33 -0.09117 -0.00009 0.00000 0.14266 0.14270 0.05153 D34 1.54182 -0.00081 0.00000 -0.25638 -0.25640 1.28541 D35 -2.62799 -0.00087 0.00000 -0.26059 -0.26059 -2.88857 D36 -0.53993 -0.00083 0.00000 -0.25637 -0.25638 -0.79631 D37 -0.62411 -0.00081 0.00000 -0.26488 -0.26489 -0.88899 D38 1.48928 -0.00087 0.00000 -0.26909 -0.26907 1.22021 D39 -2.70585 -0.00082 0.00000 -0.26487 -0.26486 -2.97071 D40 -2.57951 -0.00099 0.00000 -0.26005 -0.26006 -2.83957 D41 -0.46613 -0.00105 0.00000 -0.26425 -0.26424 -0.73037 D42 1.62193 -0.00100 0.00000 -0.26004 -0.26004 1.36189 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.709706 0.001800 NO RMS Displacement 0.171225 0.001200 NO Predicted change in Energy=-2.022813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125108 -0.023222 0.111669 2 1 0 -0.027788 0.084251 1.195995 3 1 0 0.878323 -0.169157 -0.299738 4 6 0 -0.805682 1.186651 -0.513073 5 6 0 -0.150443 2.463502 -0.381580 6 6 0 -0.841429 3.688624 -0.901382 7 1 0 -0.279324 4.596227 -0.687683 8 1 0 -0.938182 3.591342 -1.988576 9 1 0 -1.845412 3.782216 -0.486007 10 1 0 0.926398 2.457182 -0.508709 11 1 0 -1.863863 1.250078 -0.237927 12 1 0 -0.699665 -0.929277 -0.092407 13 1 0 -0.820554 1.005466 -1.707765 14 8 0 -0.846291 0.639581 -3.184788 15 6 0 0.230933 1.322652 -3.710904 16 6 0 1.237757 0.421528 -4.448109 17 1 0 0.842629 0.093088 -5.414180 18 1 0 2.187678 0.939244 -4.626529 19 1 0 1.440265 -0.468844 -3.846053 20 1 0 -0.087438 2.118177 -4.418463 21 1 0 0.797871 1.865142 -2.918635 22 17 0 0.066030 2.990021 1.776927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093977 0.000000 3 H 1.094269 1.767051 0.000000 4 C 1.522260 2.177457 2.172464 0.000000 5 C 2.535297 2.857381 2.827711 1.441172 0.000000 6 C 3.913718 4.248825 4.266380 2.532179 1.499527 7 H 4.690635 4.895860 4.919302 3.454381 2.158432 8 H 4.258779 4.823899 4.504800 2.824395 2.115418 9 H 4.218770 4.450599 4.802788 2.796198 2.150077 10 H 2.764586 3.073644 2.635078 2.148108 1.084338 11 H 2.183295 2.605083 3.088305 1.095205 2.104482 12 H 1.092107 1.771620 1.763750 2.159942 3.449089 13 H 2.202767 3.147847 2.499692 1.208445 2.081751 14 O 3.438901 4.491058 3.457147 2.727453 3.415972 15 C 4.068194 5.067369 3.778976 3.364401 3.539969 16 C 4.779830 5.794073 4.205602 4.499508 4.757459 17 H 5.611154 6.667243 5.121286 5.285231 5.650851 18 H 5.359649 6.288171 4.654470 5.093323 5.080331 19 H 4.279314 5.280468 3.603046 4.346688 4.809530 20 H 5.010898 5.971813 4.809209 4.078687 4.052116 21 H 3.687892 4.558889 3.317147 2.969590 2.773803 22 Cl 3.448079 2.964757 3.866880 3.042387 2.232316 6 7 8 9 10 6 C 0.000000 7 H 1.088749 0.000000 8 H 1.095818 1.770935 0.000000 9 H 1.090539 1.776491 1.765563 0.000000 10 H 2.189945 2.461974 2.636852 3.072322 0.000000 11 H 2.726179 3.729579 3.066460 2.544329 3.052209 12 H 4.690367 5.573350 4.907988 4.864753 3.779615 13 H 2.801791 3.771879 2.603738 3.202088 2.568474 14 O 3.809283 4.712965 3.186262 4.261199 3.688835 15 C 3.826382 4.485144 3.078993 4.556382 3.467691 16 C 5.251306 5.819833 4.564180 6.041391 4.445189 17 H 6.010764 6.623958 5.209974 6.717300 5.446063 18 H 5.532749 5.913894 4.874774 6.441446 4.566334 19 H 5.582272 6.211862 5.058887 6.336962 4.468059 20 H 3.924878 4.482887 2.966198 4.617760 4.053266 21 H 3.175170 3.687319 2.618904 4.071829 2.484909 22 Cl 2.912879 2.962005 3.943228 3.066277 2.499657 11 12 13 14 15 11 H 0.000000 12 H 2.475099 0.000000 13 H 1.818998 2.523336 0.000000 14 O 3.176814 3.470682 1.521884 0.000000 15 C 4.056477 4.362421 2.284468 1.379782 0.000000 16 C 5.294542 4.954838 3.476653 2.446791 1.539218 17 H 5.954605 5.634285 4.163667 2.849789 2.187955 18 H 5.980922 5.690904 4.192020 3.372445 2.194134 19 H 5.185607 4.345245 3.443423 2.625684 2.165688 20 H 4.624517 5.326965 3.020508 2.069797 1.111242 21 H 3.827444 4.247229 2.196485 2.067875 1.115080 22 Cl 3.288089 4.409262 4.107015 5.565565 5.737909 16 17 18 19 20 16 C 0.000000 17 H 1.094209 0.000000 18 H 1.096454 1.773564 0.000000 19 H 1.093729 1.769735 1.774959 0.000000 20 H 2.153053 2.440791 2.570862 3.058465 0.000000 21 H 2.148677 3.061033 2.388672 2.592347 1.759910 22 Cl 6.835289 7.791492 7.050626 6.743157 6.258316 21 22 21 H 0.000000 22 Cl 4.883569 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.428124 2.075353 0.141412 2 1 0 -1.456921 2.401277 -0.037854 3 1 0 0.109165 2.130669 -0.810263 4 6 0 -0.378307 0.668549 0.720806 5 6 0 -0.912114 -0.403351 -0.081101 6 6 0 -0.965734 -1.784639 0.500061 7 1 0 -1.445931 -2.492697 -0.173318 8 1 0 0.061928 -2.120994 0.677805 9 1 0 -1.487041 -1.790335 1.457914 10 1 0 -0.681526 -0.361287 -1.139802 11 1 0 -0.764742 0.632373 1.744932 12 1 0 0.041345 2.784702 0.826336 13 1 0 0.788353 0.374485 0.833812 14 8 0 2.283338 0.140832 0.996774 15 6 0 2.621980 -0.604554 -0.113864 16 6 0 3.743717 0.020246 -0.962700 17 1 0 4.716018 -0.080524 -0.471001 18 1 0 3.811282 -0.449397 -1.951175 19 1 0 3.545239 1.086685 -1.102555 20 1 0 2.941325 -1.633505 0.158420 21 1 0 1.746916 -0.753905 -0.788667 22 17 0 -3.075330 -0.040225 -0.495675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5342491 0.6176105 0.5627872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.7998298367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.80D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997993 0.062712 0.003469 -0.008031 Ang= 7.26 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8978700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1417 183. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1556 1417. Error on total polarization charges = 0.02438 SCF Done: E(RB3LYP) = -772.719406887 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000951638 0.000098556 0.000566288 2 1 -0.000586702 -0.000453671 -0.000096998 3 1 -0.000159181 0.000144989 0.000259985 4 6 -0.000105596 -0.000228456 -0.001070932 5 6 0.001210740 0.001711820 0.002516968 6 6 -0.000167443 0.000216937 -0.000743764 7 1 -0.000110935 -0.000082903 0.000070876 8 1 0.000277678 -0.000036324 0.000074248 9 1 -0.000189675 0.000015175 -0.000061542 10 1 -0.000062725 -0.000270893 -0.000479728 11 1 0.000254716 0.000103359 -0.000274013 12 1 0.000426508 -0.000309452 -0.000067485 13 1 -0.001664958 -0.000470100 0.002779247 14 8 -0.000951671 0.000883728 -0.002888865 15 6 0.000141405 -0.000962904 -0.001047731 16 6 -0.000000302 0.000339918 0.000581244 17 1 -0.000469273 -0.000734482 0.000403968 18 1 -0.000273265 0.000215798 -0.000946261 19 1 0.000899892 0.000087234 0.000318006 20 1 0.000696612 0.000648225 0.000222863 21 1 0.000040986 -0.000471307 0.000776742 22 17 -0.000158448 -0.000445248 -0.000893116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888865 RMS 0.000819062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514900 RMS 0.000477680 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00207 0.00092 0.00753 0.01034 0.01765 Eigenvalues --- 0.01972 0.03273 0.03512 0.04959 0.05520 Eigenvalues --- 0.05614 0.05647 0.05811 0.06048 0.06132 Eigenvalues --- 0.06919 0.06927 0.07311 0.07482 0.07985 Eigenvalues --- 0.10732 0.12321 0.12686 0.13106 0.14152 Eigenvalues --- 0.15752 0.15848 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16021 0.16880 Eigenvalues --- 0.17548 0.17754 0.21970 0.22657 0.22954 Eigenvalues --- 0.24925 0.30117 0.32035 0.32589 0.34103 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34808 0.34812 0.34847 0.34991 Eigenvalues --- 0.35466 0.39926 0.42034 0.48551 0.51794 Eigenvectors required to have negative eigenvalues: D20 D19 D21 R10 R14 1 -0.34983 -0.34383 -0.34327 -0.26788 0.23466 D4 D1 D7 D6 D3 1 -0.21571 -0.21201 -0.20760 -0.18915 -0.18545 RFO step: Lambda0=2.535104976D-04 Lambda=-1.22483756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11335120 RMS(Int)= 0.00784596 Iteration 2 RMS(Cart)= 0.00894174 RMS(Int)= 0.00011306 Iteration 3 RMS(Cart)= 0.00006930 RMS(Int)= 0.00009927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06732 -0.00019 0.00000 -0.00056 -0.00056 2.06676 R2 2.06787 -0.00023 0.00000 -0.00037 -0.00037 2.06750 R3 2.87666 0.00103 0.00000 0.00602 0.00602 2.88268 R4 2.06378 0.00003 0.00000 -0.00035 -0.00035 2.06343 R5 2.72342 0.00129 0.00000 0.02113 0.02113 2.74455 R6 2.06964 -0.00032 0.00000 -0.00080 -0.00080 2.06884 R7 2.28363 -0.00010 0.00000 -0.03630 -0.03630 2.24733 R8 2.83370 0.00042 0.00000 0.00402 0.00402 2.83772 R9 2.04910 -0.00001 0.00000 0.00028 0.00028 2.04938 R10 4.21847 -0.00098 0.00000 -0.13335 -0.13335 4.08511 R11 2.05744 -0.00014 0.00000 -0.00032 -0.00032 2.05711 R12 2.07080 -0.00009 0.00000 -0.00087 -0.00087 2.06993 R13 2.06082 0.00018 0.00000 0.00063 0.00063 2.06145 R14 2.87594 0.00251 0.00000 0.12065 0.12065 2.99659 R15 2.60741 0.00029 0.00000 -0.00311 -0.00311 2.60430 R16 2.90870 -0.00004 0.00000 -0.00935 -0.00935 2.89935 R17 2.09994 0.00013 0.00000 0.00385 0.00385 2.10379 R18 2.10720 0.00034 0.00000 0.00402 0.00402 2.11122 R19 2.06775 0.00003 0.00000 0.00060 0.00060 2.06835 R20 2.07200 0.00003 0.00000 0.00145 0.00145 2.07344 R21 2.06685 0.00025 0.00000 0.00210 0.00210 2.06895 A1 1.87987 0.00005 0.00000 0.00209 0.00208 1.88195 A2 1.94816 0.00013 0.00000 0.00316 0.00315 1.95132 A3 1.88970 -0.00042 0.00000 -0.00195 -0.00195 1.88775 A4 1.94085 -0.00010 0.00000 0.00027 0.00026 1.94111 A5 1.87709 -0.00027 0.00000 -0.00331 -0.00331 1.87378 A6 1.92569 0.00058 0.00000 -0.00049 -0.00049 1.92520 A7 2.05268 -0.00081 0.00000 -0.00976 -0.00995 2.04273 A8 1.95508 0.00046 0.00000 -0.00463 -0.00488 1.95019 A9 1.86719 0.00040 0.00000 0.00696 0.00702 1.87421 A10 1.94449 0.00008 0.00000 -0.01414 -0.01439 1.93010 A11 1.80147 0.00057 0.00000 0.01663 0.01670 1.81817 A12 1.81848 -0.00067 0.00000 0.01141 0.01151 1.82999 A13 2.07455 -0.00049 0.00000 -0.01432 -0.01469 2.05986 A14 2.02156 0.00012 0.00000 -0.00849 -0.00898 2.01258 A15 1.91908 -0.00028 0.00000 0.00513 0.00528 1.92436 A16 2.00616 0.00015 0.00000 -0.00700 -0.00752 1.99864 A17 1.75907 0.00060 0.00000 0.01611 0.01623 1.77531 A18 1.58923 0.00010 0.00000 0.02843 0.02850 1.61773 A19 1.95533 0.00006 0.00000 0.00062 0.00062 1.95595 A20 1.88817 -0.00026 0.00000 -0.00065 -0.00065 1.88752 A21 1.94154 0.00011 0.00000 -0.00076 -0.00076 1.94078 A22 1.89054 0.00006 0.00000 0.00041 0.00041 1.89095 A23 1.90605 -0.00005 0.00000 -0.00038 -0.00038 1.90567 A24 1.87992 0.00008 0.00000 0.00081 0.00081 1.88073 A25 1.81094 0.00106 0.00000 0.00878 0.00878 1.81972 A26 1.98611 0.00007 0.00000 -0.00196 -0.00195 1.98416 A27 1.95359 -0.00002 0.00000 0.00769 0.00769 1.96128 A28 1.94644 0.00003 0.00000 0.00421 0.00420 1.95064 A29 1.87712 0.00006 0.00000 -0.00200 -0.00201 1.87511 A30 1.86768 -0.00012 0.00000 -0.00623 -0.00624 1.86145 A31 1.82325 -0.00002 0.00000 -0.00245 -0.00248 1.82077 A32 1.94162 -0.00027 0.00000 -0.00736 -0.00736 1.93426 A33 1.94787 0.00015 0.00000 -0.00102 -0.00103 1.94684 A34 1.91140 0.00048 0.00000 0.00812 0.00812 1.91953 A35 1.88695 -0.00003 0.00000 0.00052 0.00050 1.88744 A36 1.88442 -0.00013 0.00000 -0.00100 -0.00098 1.88344 A37 1.88972 -0.00021 0.00000 0.00083 0.00082 1.89054 A38 3.23358 -0.00082 0.00000 0.00795 0.00792 3.24151 A39 3.15054 0.00017 0.00000 0.00242 0.00242 3.15296 D1 1.07942 0.00006 0.00000 -0.16210 -0.16208 0.91734 D2 -1.20672 0.00026 0.00000 -0.12637 -0.12636 -1.33308 D3 3.09415 0.00060 0.00000 -0.14163 -0.14164 2.95251 D4 -1.02043 -0.00001 0.00000 -0.16709 -0.16708 -1.18751 D5 2.97662 0.00019 0.00000 -0.13136 -0.13136 2.84526 D6 0.99431 0.00052 0.00000 -0.14662 -0.14664 0.84767 D7 -3.10180 0.00001 0.00000 -0.16280 -0.16279 3.01860 D8 0.89525 0.00021 0.00000 -0.12707 -0.12707 0.76818 D9 -1.08706 0.00055 0.00000 -0.14233 -0.14235 -1.22940 D10 -3.06741 -0.00011 0.00000 0.00279 0.00279 -3.06462 D11 0.71473 0.00016 0.00000 0.05178 0.05163 0.76636 D12 -1.05489 0.00015 0.00000 0.01858 0.01850 -1.03640 D13 -0.77644 -0.00013 0.00000 -0.02841 -0.02823 -0.80467 D14 3.00570 0.00014 0.00000 0.02058 0.02061 3.02631 D15 1.23607 0.00013 0.00000 -0.01262 -0.01252 1.22356 D16 1.16540 -0.00058 0.00000 -0.01251 -0.01246 1.15294 D17 -1.33564 -0.00030 0.00000 0.03648 0.03638 -1.29927 D18 -3.10527 -0.00032 0.00000 0.00328 0.00325 -3.10202 D19 -1.71627 0.00096 0.00000 -0.10291 -0.10299 -1.81925 D20 0.46209 0.00060 0.00000 -0.10177 -0.10182 0.36026 D21 2.51399 0.00043 0.00000 -0.10322 -0.10310 2.41089 D22 3.07709 -0.00001 0.00000 0.03509 0.03502 3.11210 D23 -1.12340 -0.00008 0.00000 0.03554 0.03547 -1.08792 D24 0.93811 -0.00008 0.00000 0.03569 0.03562 0.97372 D25 -0.69963 -0.00029 0.00000 -0.01399 -0.01393 -0.71357 D26 1.38307 -0.00036 0.00000 -0.01353 -0.01348 1.36959 D27 -2.83862 -0.00035 0.00000 -0.01339 -0.01333 -2.85195 D28 0.98071 0.00015 0.00000 0.02429 0.02431 1.00502 D29 3.06341 0.00008 0.00000 0.02475 0.02477 3.08818 D30 -1.15828 0.00009 0.00000 0.02489 0.02491 -1.13337 D31 2.16636 -0.00019 0.00000 0.08793 0.08793 2.25428 D32 -1.98407 -0.00008 0.00000 0.08976 0.08975 -1.89432 D33 0.05153 -0.00010 0.00000 0.09436 0.09438 0.14590 D34 1.28541 -0.00056 0.00000 -0.17787 -0.17789 1.10753 D35 -2.88857 -0.00068 0.00000 -0.18302 -0.18302 -3.07159 D36 -0.79631 -0.00053 0.00000 -0.17727 -0.17727 -0.97357 D37 -0.88899 -0.00062 0.00000 -0.18496 -0.18496 -1.07395 D38 1.22021 -0.00074 0.00000 -0.19010 -0.19009 1.03012 D39 -2.97071 -0.00059 0.00000 -0.18435 -0.18434 3.12813 D40 -2.83957 -0.00056 0.00000 -0.17835 -0.17837 -3.01794 D41 -0.73037 -0.00069 0.00000 -0.18350 -0.18350 -0.91387 D42 1.36189 -0.00054 0.00000 -0.17775 -0.17774 1.18415 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.505694 0.001800 NO RMS Displacement 0.112866 0.001200 NO Predicted change in Energy=-7.695372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188322 -0.030135 0.192604 2 1 0 -0.002832 0.154544 1.254500 3 1 0 0.765959 -0.293357 -0.273295 4 6 0 -0.821497 1.177985 -0.490423 5 6 0 -0.148195 2.454882 -0.330641 6 6 0 -0.804835 3.675775 -0.907884 7 1 0 -0.233842 4.580654 -0.707479 8 1 0 -0.873958 3.545056 -1.993214 9 1 0 -1.817916 3.798366 -0.522343 10 1 0 0.930038 2.427878 -0.443741 11 1 0 -1.884835 1.270358 -0.246853 12 1 0 -0.843158 -0.899776 0.107726 13 1 0 -0.793479 0.978664 -1.662499 14 8 0 -0.769377 0.557778 -3.191162 15 6 0 0.253202 1.305948 -3.733227 16 6 0 1.262698 0.477750 -4.538829 17 1 0 0.783194 0.019168 -5.409326 18 1 0 2.097645 1.094608 -4.894131 19 1 0 1.669119 -0.325741 -3.916015 20 1 0 -0.121175 2.115566 -4.399374 21 1 0 0.835795 1.843223 -2.945777 22 17 0 -0.017522 2.975278 1.763464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093681 0.000000 3 H 1.094075 1.767997 0.000000 4 C 1.525448 2.182292 2.175318 0.000000 5 C 2.539824 2.797385 2.896858 1.452354 0.000000 6 C 3.914708 4.209297 4.315566 2.532491 1.501654 7 H 4.698042 4.846976 4.994407 3.459856 2.160612 8 H 4.246161 4.775152 4.514517 2.804310 2.116450 9 H 4.221866 4.441750 4.845682 2.803617 2.151667 10 H 2.774436 2.987025 2.731501 2.152275 1.084485 11 H 2.182329 2.653495 3.077761 1.094782 2.103815 12 H 1.091920 1.769980 1.761300 2.162254 3.453820 13 H 2.196656 3.132600 2.445357 1.189234 2.090325 14 O 3.483265 4.529250 3.405236 2.771528 3.488188 15 C 4.170397 5.125302 3.846015 3.418646 3.613691 16 C 4.974923 5.938745 4.363042 4.606929 4.858860 17 H 5.685762 6.711389 5.145559 5.302216 5.709048 18 H 5.689074 6.565166 5.005194 5.284032 5.264940 19 H 4.518652 5.455302 3.753152 4.494334 4.887678 20 H 5.069004 5.985475 4.859470 4.080369 4.082947 21 H 3.795750 4.604049 3.422282 3.036103 2.860297 22 Cl 3.395480 2.866322 3.930166 2.992765 2.161749 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 H 1.095357 1.770685 0.000000 9 H 1.090873 1.776384 1.765980 0.000000 10 H 2.186883 2.461426 2.627423 3.071753 0.000000 11 H 2.718344 3.727735 3.040707 2.543855 3.049939 12 H 4.687067 5.574130 4.916444 4.839388 3.810725 13 H 2.800712 3.768234 2.588864 3.209385 2.560489 14 O 3.864780 4.758046 3.220224 4.327059 3.732775 15 C 3.836416 4.485093 3.051514 4.561958 3.540841 16 C 5.261732 5.809707 4.522590 6.053828 4.547902 17 H 6.012952 6.629395 5.181492 6.703038 5.520913 18 H 5.565697 5.925909 4.821871 6.461769 4.790291 19 H 5.584034 6.163495 5.014725 6.378455 4.492811 20 H 3.884862 4.440658 2.898229 4.554352 4.104829 21 H 3.194202 3.694270 2.593620 4.091186 2.571165 22 Cl 2.871699 2.954587 3.894965 3.023873 2.463588 11 12 13 14 15 11 H 0.000000 12 H 2.433166 0.000000 13 H 1.811132 2.581608 0.000000 14 O 3.228153 3.607294 1.585728 0.000000 15 C 4.089900 4.562910 2.343197 1.378137 0.000000 16 C 5.381101 5.284192 3.571001 2.439660 1.534271 17 H 5.944324 5.824718 4.176749 2.760585 2.178532 18 H 6.122764 6.135509 4.337682 3.377589 2.189596 19 H 5.351717 4.778236 3.583879 2.693006 2.168096 20 H 4.590023 5.470603 3.038918 2.075246 1.113279 21 H 3.874815 4.434727 2.246952 2.071028 1.117209 22 Cl 3.230322 4.294087 4.040520 5.563983 5.750962 16 17 18 19 20 16 C 0.000000 17 H 1.094525 0.000000 18 H 1.097219 1.774761 0.000000 19 H 1.094840 1.770255 1.777003 0.000000 20 H 2.148718 2.496551 2.492047 3.065741 0.000000 21 H 2.141162 3.065781 2.439011 2.517974 1.761507 22 Cl 6.898949 7.799272 7.234253 6.782179 6.223377 21 22 21 H 0.000000 22 Cl 4.917992 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.539853 2.099722 0.054558 2 1 0 -1.565505 2.322653 -0.252814 3 1 0 0.101883 2.194135 -0.826499 4 6 0 -0.423688 0.711426 0.675951 5 6 0 -0.952688 -0.402039 -0.091960 6 6 0 -0.941747 -1.763823 0.540802 7 1 0 -1.385785 -2.518755 -0.105656 8 1 0 0.100110 -2.042969 0.731644 9 1 0 -1.465367 -1.758348 1.497774 10 1 0 -0.707559 -0.394747 -1.148353 11 1 0 -0.811269 0.691674 1.699640 12 1 0 -0.225513 2.862532 0.769821 13 1 0 0.734986 0.466297 0.783944 14 8 0 2.303018 0.295920 0.947598 15 6 0 2.656643 -0.576420 -0.058998 16 6 0 3.823848 -0.080485 -0.922519 17 1 0 4.736301 0.015125 -0.325633 18 1 0 4.029756 -0.766203 -1.753953 19 1 0 3.589068 0.904499 -1.338882 20 1 0 2.933128 -1.582329 0.329709 21 1 0 1.804895 -0.773455 -0.754597 22 17 0 -3.060492 -0.112809 -0.474937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5556737 0.6112950 0.5537450 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.5904714601 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.79D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999521 0.030085 0.003001 -0.006629 Ang= 3.55 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1151 559. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-14 for 1293 1257. Error on total polarization charges = 0.02443 SCF Done: E(RB3LYP) = -772.720365004 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000939779 0.000191466 0.000168388 2 1 -0.000933752 -0.000486037 -0.000051926 3 1 0.000163719 0.000392890 0.000389299 4 6 -0.000815024 -0.003078406 -0.003962888 5 6 0.002440751 0.005098617 0.007051414 6 6 -0.000222963 -0.000008202 -0.001593039 7 1 0.000001314 0.000136212 0.000210270 8 1 0.000137998 0.000103845 0.000019923 9 1 0.000013436 -0.000100751 -0.000077322 10 1 0.000231554 -0.000369082 -0.001336810 11 1 -0.000081359 -0.000000639 0.000525433 12 1 0.000373692 -0.000432637 -0.000332142 13 1 -0.001709059 0.000553444 0.007783582 14 8 -0.000677762 0.000523908 -0.004531800 15 6 -0.000874182 -0.001096228 0.000530915 16 6 0.001424283 -0.000021135 -0.000392630 17 1 -0.000234643 -0.000201123 0.000193265 18 1 0.000011095 -0.000182650 -0.000288554 19 1 0.000357662 0.000217631 -0.000410618 20 1 0.000255426 0.000206282 -0.000124309 21 1 -0.000214852 -0.000105885 0.000214026 22 17 -0.000587112 -0.001341522 -0.003984479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007783582 RMS 0.001840866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004790156 RMS 0.000904882 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00422 0.00221 0.00752 0.01034 0.01766 Eigenvalues --- 0.01972 0.03266 0.03514 0.04959 0.05520 Eigenvalues --- 0.05614 0.05647 0.05810 0.06049 0.06132 Eigenvalues --- 0.06920 0.06927 0.07312 0.07480 0.07983 Eigenvalues --- 0.10716 0.12317 0.12666 0.13106 0.14153 Eigenvalues --- 0.15752 0.15846 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16023 0.16882 Eigenvalues --- 0.17540 0.17750 0.21962 0.22657 0.22960 Eigenvalues --- 0.24920 0.30117 0.32035 0.32588 0.34102 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34808 0.34812 0.34847 0.34991 Eigenvalues --- 0.35466 0.39918 0.42033 0.48551 0.51769 Eigenvectors required to have negative eigenvalues: D20 D19 D21 R10 R14 1 -0.32770 -0.32286 -0.32110 -0.31519 0.27138 D4 D1 D7 D6 D3 1 -0.23540 -0.22921 -0.22738 -0.20551 -0.19932 RFO step: Lambda0=7.869748561D-04 Lambda=-8.55569814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08589671 RMS(Int)= 0.00311571 Iteration 2 RMS(Cart)= 0.00625136 RMS(Int)= 0.00005101 Iteration 3 RMS(Cart)= 0.00003800 RMS(Int)= 0.00004921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06676 -0.00030 0.00000 -0.00036 -0.00036 2.06640 R2 2.06750 -0.00013 0.00000 -0.00075 -0.00075 2.06675 R3 2.88268 0.00054 0.00000 0.00027 0.00027 2.88294 R4 2.06343 0.00016 0.00000 0.00091 0.00091 2.06434 R5 2.74455 0.00407 0.00000 -0.00919 -0.00919 2.73536 R6 2.06884 0.00020 0.00000 0.00001 0.00001 2.06884 R7 2.24733 -0.00298 0.00000 0.03026 0.03026 2.27759 R8 2.83772 0.00069 0.00000 -0.00103 -0.00103 2.83668 R9 2.04938 0.00038 0.00000 0.00105 0.00105 2.05043 R10 4.08511 -0.00422 0.00000 0.06508 0.06508 4.15019 R11 2.05711 0.00016 0.00000 0.00028 0.00028 2.05739 R12 2.06993 -0.00004 0.00000 0.00036 0.00036 2.07028 R13 2.06145 -0.00006 0.00000 -0.00012 -0.00012 2.06133 R14 2.99659 0.00479 0.00000 -0.06080 -0.06080 2.93579 R15 2.60430 0.00004 0.00000 -0.00022 -0.00022 2.60408 R16 2.89935 0.00162 0.00000 0.00714 0.00714 2.90650 R17 2.10379 0.00013 0.00000 -0.00130 -0.00130 2.10249 R18 2.11122 -0.00001 0.00000 -0.00192 -0.00192 2.10930 R19 2.06835 0.00003 0.00000 -0.00066 -0.00066 2.06769 R20 2.07344 0.00000 0.00000 -0.00068 -0.00068 2.07276 R21 2.06895 -0.00025 0.00000 -0.00063 -0.00063 2.06832 A1 1.88195 0.00010 0.00000 0.00072 0.00072 1.88267 A2 1.95132 0.00005 0.00000 -0.00091 -0.00091 1.95041 A3 1.88775 -0.00033 0.00000 -0.00547 -0.00547 1.88228 A4 1.94111 -0.00007 0.00000 0.00034 0.00034 1.94145 A5 1.87378 -0.00014 0.00000 0.00017 0.00016 1.87394 A6 1.92520 0.00036 0.00000 0.00494 0.00494 1.93013 A7 2.04273 -0.00029 0.00000 0.00605 0.00599 2.04872 A8 1.95019 0.00003 0.00000 0.00567 0.00553 1.95572 A9 1.87421 0.00024 0.00000 0.00512 0.00517 1.87938 A10 1.93010 0.00020 0.00000 0.01316 0.01290 1.94300 A11 1.81817 0.00015 0.00000 -0.01140 -0.01139 1.80679 A12 1.82999 -0.00033 0.00000 -0.02428 -0.02421 1.80577 A13 2.05986 -0.00021 0.00000 0.00828 0.00824 2.06810 A14 2.01258 0.00000 0.00000 0.00198 0.00192 2.01450 A15 1.92436 -0.00057 0.00000 -0.00233 -0.00232 1.92204 A16 1.99864 -0.00022 0.00000 0.00068 0.00061 1.99926 A17 1.77531 0.00079 0.00000 -0.00375 -0.00374 1.77157 A18 1.61773 0.00046 0.00000 -0.01153 -0.01153 1.60620 A19 1.95595 -0.00007 0.00000 0.00015 0.00015 1.95609 A20 1.88752 0.00007 0.00000 -0.00296 -0.00296 1.88455 A21 1.94078 -0.00005 0.00000 0.00195 0.00195 1.94274 A22 1.89095 0.00000 0.00000 0.00093 0.00093 1.89189 A23 1.90567 0.00002 0.00000 0.00012 0.00012 1.90579 A24 1.88073 0.00002 0.00000 -0.00025 -0.00025 1.88048 A25 1.81972 0.00037 0.00000 0.00915 0.00915 1.82887 A26 1.98416 0.00152 0.00000 0.00450 0.00450 1.98866 A27 1.96128 -0.00034 0.00000 -0.00218 -0.00218 1.95911 A28 1.95064 -0.00059 0.00000 -0.00068 -0.00068 1.94996 A29 1.87511 -0.00064 0.00000 -0.00360 -0.00359 1.87152 A30 1.86145 -0.00018 0.00000 -0.00036 -0.00036 1.86109 A31 1.82077 0.00011 0.00000 0.00209 0.00209 1.82286 A32 1.93426 -0.00042 0.00000 -0.00738 -0.00738 1.92688 A33 1.94684 0.00036 0.00000 -0.00297 -0.00298 1.94386 A34 1.91953 0.00062 0.00000 0.00273 0.00273 1.92226 A35 1.88744 -0.00001 0.00000 0.00394 0.00392 1.89136 A36 1.88344 -0.00016 0.00000 0.00217 0.00217 1.88561 A37 1.89054 -0.00042 0.00000 0.00188 0.00188 1.89242 A38 3.24151 -0.00129 0.00000 -0.00900 -0.00904 3.23246 A39 3.15296 -0.00018 0.00000 -0.00218 -0.00215 3.15081 D1 0.91734 0.00050 0.00000 0.09068 0.09067 1.00800 D2 -1.33308 0.00044 0.00000 0.06040 0.06041 -1.27268 D3 2.95251 0.00069 0.00000 0.08353 0.08353 3.03604 D4 -1.18751 0.00037 0.00000 0.09015 0.09014 -1.09737 D5 2.84526 0.00032 0.00000 0.05986 0.05988 2.90514 D6 0.84767 0.00057 0.00000 0.08300 0.08300 0.93067 D7 3.01860 0.00036 0.00000 0.08651 0.08650 3.10510 D8 0.76818 0.00031 0.00000 0.05623 0.05624 0.82443 D9 -1.22940 0.00056 0.00000 0.07937 0.07936 -1.15004 D10 -3.06462 -0.00047 0.00000 -0.03586 -0.03590 -3.10052 D11 0.76636 0.00022 0.00000 -0.05136 -0.05142 0.71494 D12 -1.03640 -0.00001 0.00000 -0.03704 -0.03709 -1.07349 D13 -0.80467 -0.00050 0.00000 -0.00942 -0.00932 -0.81399 D14 3.02631 0.00019 0.00000 -0.02492 -0.02484 3.00147 D15 1.22356 -0.00004 0.00000 -0.01060 -0.01051 1.21304 D16 1.15294 -0.00072 0.00000 -0.03753 -0.03756 1.11538 D17 -1.29927 -0.00003 0.00000 -0.05303 -0.05308 -1.35235 D18 -3.10202 -0.00026 0.00000 -0.03871 -0.03875 -3.14077 D19 -1.81925 0.00062 0.00000 0.15865 0.15865 -1.66060 D20 0.36026 0.00051 0.00000 0.16313 0.16290 0.52317 D21 2.41089 0.00037 0.00000 0.15844 0.15867 2.56956 D22 3.11210 -0.00001 0.00000 -0.02622 -0.02623 3.08588 D23 -1.08792 0.00000 0.00000 -0.02690 -0.02691 -1.11483 D24 0.97372 0.00004 0.00000 -0.02790 -0.02791 0.94581 D25 -0.71357 -0.00061 0.00000 -0.01037 -0.01037 -0.72394 D26 1.36959 -0.00060 0.00000 -0.01105 -0.01105 1.35854 D27 -2.85195 -0.00055 0.00000 -0.01206 -0.01205 -2.86400 D28 1.00502 0.00024 0.00000 -0.02510 -0.02510 0.97992 D29 3.08818 0.00025 0.00000 -0.02578 -0.02578 3.06240 D30 -1.13337 0.00030 0.00000 -0.02678 -0.02678 -1.16014 D31 2.25428 0.00008 0.00000 -0.05320 -0.05320 2.20109 D32 -1.89432 0.00012 0.00000 -0.05625 -0.05625 -1.95058 D33 0.14590 -0.00035 0.00000 -0.05549 -0.05549 0.09041 D34 1.10753 -0.00016 0.00000 -0.07126 -0.07126 1.03626 D35 -3.07159 -0.00022 0.00000 -0.07330 -0.07330 3.13830 D36 -0.97357 -0.00010 0.00000 -0.07105 -0.07105 -1.04462 D37 -1.07395 -0.00029 0.00000 -0.06883 -0.06883 -1.14278 D38 1.03012 -0.00035 0.00000 -0.07087 -0.07087 0.95925 D39 3.12813 -0.00023 0.00000 -0.06862 -0.06862 3.05951 D40 -3.01794 -0.00005 0.00000 -0.06945 -0.06945 -3.08739 D41 -0.91387 -0.00011 0.00000 -0.07150 -0.07149 -0.98536 D42 1.18415 0.00001 0.00000 -0.06924 -0.06924 1.11490 Item Value Threshold Converged? Maximum Force 0.004790 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.281827 0.001800 NO RMS Displacement 0.087746 0.001200 NO Predicted change in Energy= 4.113912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129177 -0.023445 0.124338 2 1 0 0.004230 0.096400 1.203022 3 1 0 0.855919 -0.195263 -0.318603 4 6 0 -0.811369 1.190312 -0.499224 5 6 0 -0.170356 2.476489 -0.325792 6 6 0 -0.847389 3.694951 -0.882834 7 1 0 -0.305042 4.608745 -0.645844 8 1 0 -0.888885 3.590257 -1.972575 9 1 0 -1.871732 3.781001 -0.517895 10 1 0 0.910064 2.475723 -0.425805 11 1 0 -1.875557 1.238574 -0.246775 12 1 0 -0.723042 -0.925215 -0.041410 13 1 0 -0.813262 1.035285 -1.694459 14 8 0 -0.825770 0.696126 -3.210486 15 6 0 0.286549 1.328914 -3.721631 16 6 0 1.228349 0.399377 -4.505577 17 1 0 0.700096 -0.055889 -5.348728 18 1 0 2.095832 0.945720 -4.895551 19 1 0 1.589117 -0.405317 -3.857305 20 1 0 0.018724 2.171977 -4.396444 21 1 0 0.899893 1.800410 -2.917029 22 17 0 -0.050487 2.979338 1.808688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093489 0.000000 3 H 1.093679 1.767989 0.000000 4 C 1.525589 2.181625 2.175383 0.000000 5 C 2.540468 2.834180 2.862088 1.447489 0.000000 6 C 3.918762 4.245659 4.284084 2.534102 1.501107 7 H 4.699073 4.886227 4.953121 3.458836 2.160345 8 H 4.246533 4.805114 4.484432 2.817181 2.113921 9 H 4.233529 4.478513 4.826020 2.799355 2.152519 10 H 2.761977 3.022382 2.673684 2.149651 1.085039 11 H 2.186380 2.634402 3.085775 1.094786 2.108645 12 H 1.092400 1.766701 1.761472 2.166299 3.458023 13 H 2.212895 3.153600 2.488653 1.205248 2.088934 14 O 3.481965 4.530743 3.462028 2.755970 3.452639 15 C 4.097948 5.084388 3.771988 3.407131 3.613504 16 C 4.843323 5.846227 4.245357 4.564745 4.872512 17 H 5.535630 6.590360 5.034467 5.230223 5.692144 18 H 5.575772 6.502979 4.877261 5.276300 5.325557 19 H 4.353371 5.326396 3.619960 4.425503 4.885911 20 H 5.027845 5.971788 4.788894 4.103784 4.086403 21 H 3.692607 4.547602 3.276654 3.024305 2.883925 22 Cl 3.443825 2.946381 3.927471 3.017617 2.196186 6 7 8 9 10 6 C 0.000000 7 H 1.088725 0.000000 8 H 1.095545 1.771555 0.000000 9 H 1.090809 1.776527 1.765918 0.000000 10 H 2.187243 2.464687 2.621240 3.074186 0.000000 11 H 2.737789 3.739494 3.079338 2.556845 3.053239 12 H 4.697807 5.582542 4.913898 4.867751 3.792252 13 H 2.780958 3.758656 2.571177 3.169167 2.579573 14 O 3.796233 4.707136 3.148397 4.226173 3.732898 15 C 3.865581 4.535166 3.091038 4.575459 3.544912 16 C 5.319189 5.913342 4.591351 6.078445 4.588797 17 H 6.033881 6.699719 5.217054 6.683784 5.539703 18 H 5.685308 6.102619 4.944280 6.553187 4.870891 19 H 5.621053 6.248371 5.065305 6.376080 4.531743 20 H 3.926202 4.484380 2.951341 4.604989 4.080774 21 H 3.283327 3.807479 2.700977 4.166592 2.581152 22 Cl 2.896799 2.957109 3.920981 3.061468 2.483797 11 12 13 14 15 11 H 0.000000 12 H 2.460173 0.000000 13 H 1.807093 2.565983 0.000000 14 O 3.190594 3.561228 1.553552 0.000000 15 C 4.093591 4.432200 2.324915 1.378021 0.000000 16 C 5.336280 5.048887 3.531989 2.446370 1.538051 17 H 5.859995 5.563153 4.102998 2.732374 2.176269 18 H 6.121178 5.916852 4.326413 3.381937 2.190532 19 H 5.267093 4.491929 3.539020 2.731891 2.173165 20 H 4.656103 5.395288 3.047129 2.073114 1.112590 21 H 3.892177 4.281604 2.239419 2.069655 1.116191 22 Cl 3.253623 4.372725 4.078383 5.568324 5.781169 16 17 18 19 20 16 C 0.000000 17 H 1.094176 0.000000 18 H 1.096858 1.776703 0.000000 19 H 1.094506 1.771101 1.777644 0.000000 20 H 2.148770 2.516843 2.463167 3.065819 0.000000 21 H 2.143423 3.065767 2.464815 2.494871 1.761587 22 Cl 6.939854 7.810543 7.327286 6.800564 6.257818 21 22 21 H 0.000000 22 Cl 4.962409 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.444448 2.079434 0.126036 2 1 0 -1.466245 2.390239 -0.108589 3 1 0 0.147598 2.153195 -0.790574 4 6 0 -0.400978 0.666506 0.699766 5 6 0 -0.956666 -0.397754 -0.108806 6 6 0 -0.975594 -1.789304 0.453824 7 1 0 -1.464591 -2.494810 -0.215852 8 1 0 0.062052 -2.110447 0.596573 9 1 0 -1.468939 -1.817039 1.426298 10 1 0 -0.732020 -0.343144 -1.168929 11 1 0 -0.781613 0.627446 1.725508 12 1 0 -0.031833 2.796552 0.839359 13 1 0 0.757281 0.355011 0.818220 14 8 0 2.277732 0.090330 0.996257 15 6 0 2.651462 -0.592114 -0.141082 16 6 0 3.831857 0.046326 -0.892522 17 1 0 4.712011 0.100377 -0.244733 18 1 0 4.095857 -0.531284 -1.786820 19 1 0 3.575430 1.064518 -1.201508 20 1 0 2.929569 -1.647825 0.073367 21 1 0 1.811256 -0.668523 -0.871902 22 17 0 -3.094204 -0.039734 -0.463751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5856455 0.6074253 0.5518359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.8336635008 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999380 -0.034767 -0.000353 0.005577 Ang= -4.04 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1434 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1286 409. Error on total polarization charges = 0.02440 SCF Done: E(RB3LYP) = -772.720373325 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000039520 0.000641635 0.000278453 2 1 -0.000374063 -0.000113127 0.000215907 3 1 0.000271820 0.000381683 0.000349057 4 6 -0.000527403 -0.002286169 -0.005386411 5 6 0.001550964 0.002775884 0.004616984 6 6 -0.000125590 -0.000302579 -0.000554555 7 1 -0.000023873 -0.000072856 0.000108650 8 1 0.000217958 0.000043009 -0.000006642 9 1 -0.000059671 -0.000083413 -0.000061409 10 1 -0.000188239 -0.000261770 -0.000823999 11 1 0.000163811 0.000359442 0.000964498 12 1 0.000186124 0.000127341 -0.000667719 13 1 -0.000421282 0.000019072 0.006876944 14 8 -0.000487503 -0.000162833 -0.003098075 15 6 0.000382711 -0.000551303 -0.000959232 16 6 -0.000435443 0.000609243 0.001184424 17 1 0.000202343 -0.000082068 -0.000153139 18 1 0.000071700 -0.000341599 -0.000088841 19 1 0.000254832 -0.000237856 -0.000395580 20 1 -0.000028827 0.000201428 0.000081545 21 1 -0.000274413 0.000349565 0.000381474 22 17 -0.000316436 -0.001012730 -0.002862333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006876944 RMS 0.001460047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003758082 RMS 0.000665396 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00148 0.00271 0.00752 0.01034 0.01765 Eigenvalues --- 0.01980 0.03238 0.03513 0.04964 0.05520 Eigenvalues --- 0.05614 0.05647 0.05807 0.06050 0.06132 Eigenvalues --- 0.06921 0.06927 0.07286 0.07373 0.07985 Eigenvalues --- 0.10670 0.12321 0.12676 0.13107 0.14152 Eigenvalues --- 0.15753 0.15848 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16029 0.16892 Eigenvalues --- 0.17542 0.17755 0.21966 0.22669 0.22953 Eigenvalues --- 0.24925 0.30120 0.32035 0.32590 0.34103 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34808 0.34812 0.34847 0.34991 Eigenvalues --- 0.35466 0.39912 0.42034 0.48551 0.51792 Eigenvectors required to have negative eigenvalues: D19 D20 D21 R10 D4 1 -0.28988 -0.28803 -0.28487 -0.24930 -0.24474 D7 D1 D6 D9 R14 1 -0.23897 -0.23729 -0.22507 -0.21930 0.21876 RFO step: Lambda0=4.074146710D-04 Lambda=-4.52009124D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09748210 RMS(Int)= 0.00341174 Iteration 2 RMS(Cart)= 0.00587651 RMS(Int)= 0.00003446 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.00003207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06640 0.00016 0.00000 0.00145 0.00145 2.06785 R2 2.06675 0.00004 0.00000 0.00005 0.00005 2.06680 R3 2.88294 -0.00074 0.00000 -0.00697 -0.00697 2.87597 R4 2.06434 -0.00011 0.00000 -0.00029 -0.00029 2.06405 R5 2.73536 0.00151 0.00000 -0.01562 -0.01562 2.71974 R6 2.06884 0.00008 0.00000 -0.00024 -0.00024 2.06860 R7 2.27759 -0.00376 0.00000 0.01582 0.01582 2.29341 R8 2.83668 -0.00016 0.00000 -0.00434 -0.00434 2.83234 R9 2.05043 -0.00011 0.00000 -0.00106 -0.00106 2.04937 R10 4.15019 -0.00303 0.00000 0.06992 0.06992 4.22011 R11 2.05739 -0.00004 0.00000 -0.00052 -0.00052 2.05688 R12 2.07028 -0.00001 0.00000 0.00044 0.00044 2.07072 R13 2.06133 0.00002 0.00000 0.00017 0.00017 2.06150 R14 2.93579 0.00304 0.00000 -0.06787 -0.06787 2.86792 R15 2.60408 0.00005 0.00000 0.00252 0.00252 2.60660 R16 2.90650 -0.00020 0.00000 0.00183 0.00183 2.90833 R17 2.10249 0.00011 0.00000 -0.00213 -0.00213 2.10036 R18 2.10930 0.00027 0.00000 -0.00071 -0.00071 2.10858 R19 2.06769 0.00006 0.00000 -0.00018 -0.00018 2.06751 R20 2.07276 -0.00009 0.00000 -0.00135 -0.00135 2.07141 R21 2.06832 0.00002 0.00000 -0.00001 -0.00001 2.06831 A1 1.88267 0.00000 0.00000 -0.00159 -0.00159 1.88108 A2 1.95041 0.00002 0.00000 -0.00106 -0.00106 1.94935 A3 1.88228 0.00023 0.00000 0.00286 0.00286 1.88514 A4 1.94145 -0.00004 0.00000 -0.00108 -0.00108 1.94037 A5 1.87394 0.00016 0.00000 0.00240 0.00240 1.87634 A6 1.93013 -0.00036 0.00000 -0.00129 -0.00129 1.92885 A7 2.04872 -0.00080 0.00000 -0.00312 -0.00310 2.04562 A8 1.95572 0.00016 0.00000 0.00349 0.00350 1.95922 A9 1.87938 0.00023 0.00000 0.00563 0.00563 1.88501 A10 1.94300 0.00015 0.00000 0.00660 0.00655 1.94955 A11 1.80679 0.00041 0.00000 -0.00343 -0.00343 1.80336 A12 1.80577 -0.00003 0.00000 -0.01111 -0.01110 1.79467 A13 2.06810 -0.00020 0.00000 0.00906 0.00894 2.07704 A14 2.01450 0.00001 0.00000 0.00388 0.00371 2.01822 A15 1.92204 -0.00049 0.00000 -0.00645 -0.00640 1.91564 A16 1.99926 -0.00002 0.00000 0.00491 0.00475 2.00401 A17 1.77157 0.00061 0.00000 -0.00595 -0.00589 1.76567 A18 1.60620 0.00026 0.00000 -0.01588 -0.01586 1.59034 A19 1.95609 -0.00012 0.00000 -0.00119 -0.00119 1.95490 A20 1.88455 -0.00006 0.00000 -0.00297 -0.00297 1.88158 A21 1.94274 0.00001 0.00000 0.00262 0.00262 1.94535 A22 1.89189 0.00004 0.00000 -0.00033 -0.00034 1.89155 A23 1.90579 0.00006 0.00000 0.00119 0.00119 1.90698 A24 1.88048 0.00007 0.00000 0.00062 0.00062 1.88110 A25 1.82887 -0.00128 0.00000 -0.01141 -0.01141 1.81746 A26 1.98866 0.00007 0.00000 -0.00253 -0.00253 1.98613 A27 1.95911 -0.00002 0.00000 -0.00242 -0.00242 1.95669 A28 1.94996 -0.00042 0.00000 -0.00789 -0.00789 1.94207 A29 1.87152 0.00029 0.00000 0.00959 0.00958 1.88110 A30 1.86109 0.00027 0.00000 0.00488 0.00486 1.86595 A31 1.82286 -0.00018 0.00000 -0.00061 -0.00066 1.82220 A32 1.92688 0.00013 0.00000 0.00298 0.00297 1.92985 A33 1.94386 0.00033 0.00000 0.00095 0.00095 1.94481 A34 1.92226 0.00065 0.00000 0.00372 0.00371 1.92597 A35 1.89136 -0.00032 0.00000 -0.00327 -0.00327 1.88810 A36 1.88561 -0.00038 0.00000 -0.00217 -0.00218 1.88343 A37 1.89242 -0.00046 0.00000 -0.00251 -0.00251 1.88991 A38 3.23246 -0.00093 0.00000 -0.01094 -0.01096 3.22150 A39 3.15081 -0.00062 0.00000 -0.00686 -0.00684 3.14397 D1 1.00800 0.00012 0.00000 0.10960 0.10959 1.11760 D2 -1.27268 0.00052 0.00000 0.09920 0.09921 -1.17347 D3 3.03604 0.00033 0.00000 0.10744 0.10744 -3.13970 D4 -1.09737 0.00013 0.00000 0.11311 0.11310 -0.98427 D5 2.90514 0.00052 0.00000 0.10270 0.10271 3.00785 D6 0.93067 0.00034 0.00000 0.11095 0.11094 1.04161 D7 3.10510 0.00019 0.00000 0.11164 0.11164 -3.06645 D8 0.82443 0.00058 0.00000 0.10124 0.10125 0.92567 D9 -1.15004 0.00040 0.00000 0.10948 0.10948 -1.04056 D10 -3.10052 -0.00005 0.00000 -0.00965 -0.00963 -3.11015 D11 0.71494 0.00027 0.00000 -0.03742 -0.03743 0.67751 D12 -1.07349 0.00024 0.00000 -0.01646 -0.01647 -1.08996 D13 -0.81399 -0.00043 0.00000 -0.00071 -0.00067 -0.81466 D14 3.00147 -0.00011 0.00000 -0.02848 -0.02847 2.97300 D15 1.21304 -0.00014 0.00000 -0.00752 -0.00751 1.20553 D16 1.11538 -0.00019 0.00000 -0.01253 -0.01252 1.10286 D17 -1.35235 0.00013 0.00000 -0.04029 -0.04033 -1.39267 D18 -3.14077 0.00010 0.00000 -0.01934 -0.01936 3.12305 D19 -1.66060 0.00052 0.00000 0.13276 0.13277 -1.52783 D20 0.52317 -0.00021 0.00000 0.12929 0.12919 0.65236 D21 2.56956 0.00001 0.00000 0.12824 0.12832 2.69788 D22 3.08588 -0.00005 0.00000 -0.04188 -0.04190 3.04398 D23 -1.11483 -0.00012 0.00000 -0.04492 -0.04494 -1.15977 D24 0.94581 -0.00006 0.00000 -0.04448 -0.04451 0.90130 D25 -0.72394 -0.00036 0.00000 -0.01474 -0.01472 -0.73866 D26 1.35854 -0.00043 0.00000 -0.01778 -0.01776 1.34078 D27 -2.86400 -0.00037 0.00000 -0.01735 -0.01733 -2.88133 D28 0.97992 0.00022 0.00000 -0.03430 -0.03430 0.94562 D29 3.06240 0.00016 0.00000 -0.03734 -0.03734 3.02506 D30 -1.16014 0.00022 0.00000 -0.03691 -0.03691 -1.19705 D31 2.20109 -0.00048 0.00000 -0.10717 -0.10716 2.09393 D32 -1.95058 -0.00005 0.00000 -0.09820 -0.09821 -2.04878 D33 0.09041 -0.00057 0.00000 -0.10577 -0.10577 -0.01536 D34 1.03626 0.00025 0.00000 0.03845 0.03845 1.07472 D35 3.13830 0.00016 0.00000 0.03696 0.03697 -3.10792 D36 -1.04462 0.00023 0.00000 0.03692 0.03692 -1.00771 D37 -1.14278 0.00000 0.00000 0.03605 0.03606 -1.10672 D38 0.95925 -0.00009 0.00000 0.03456 0.03458 0.99382 D39 3.05951 -0.00001 0.00000 0.03452 0.03453 3.09404 D40 -3.08739 -0.00004 0.00000 0.03031 0.03029 -3.05710 D41 -0.98536 -0.00014 0.00000 0.02882 0.02880 -0.95656 D42 1.11490 -0.00006 0.00000 0.02877 0.02876 1.14366 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.366939 0.001800 NO RMS Displacement 0.099080 0.001200 NO Predicted change in Energy= 1.987630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063206 -0.007767 0.030455 2 1 0 0.009586 0.037053 1.121369 3 1 0 0.952375 -0.077767 -0.369398 4 6 0 -0.794364 1.201480 -0.534620 5 6 0 -0.177574 2.488698 -0.350225 6 6 0 -0.882582 3.711368 -0.854684 7 1 0 -0.365973 4.626380 -0.570790 8 1 0 -0.909698 3.655139 -1.948684 9 1 0 -1.912535 3.754029 -0.497703 10 1 0 0.901829 2.510756 -0.452675 11 1 0 -1.852061 1.215370 -0.252913 12 1 0 -0.585319 -0.929520 -0.235586 13 1 0 -0.838546 1.082815 -1.741615 14 8 0 -0.893794 0.814281 -3.234282 15 6 0 0.280943 1.352416 -3.717008 16 6 0 1.193114 0.327490 -4.414183 17 1 0 0.691138 -0.103983 -5.285307 18 1 0 2.128528 0.788400 -4.751961 19 1 0 1.440651 -0.489593 -3.729325 20 1 0 0.097692 2.184459 -4.430783 21 1 0 0.880346 1.816186 -2.898060 22 17 0 -0.023845 2.946780 1.830060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094258 0.000000 3 H 1.093704 1.767604 0.000000 4 C 1.521900 2.178193 2.171374 0.000000 5 C 2.527911 2.865516 2.804263 1.439222 0.000000 6 C 3.909836 4.266303 4.237938 2.531751 1.498812 7 H 4.682786 4.905748 4.889540 3.451778 2.157273 8 H 4.248579 4.833306 4.460498 2.834311 2.109895 9 H 4.224935 4.486853 4.786108 2.786966 2.152418 10 H 2.740012 3.064787 2.590355 2.144292 1.084479 11 H 2.185489 2.596692 3.090409 1.094657 2.105882 12 H 1.092249 1.769040 1.762921 2.162009 3.444359 13 H 2.220530 3.163799 2.537189 1.213619 2.085511 14 O 3.467585 4.515736 3.523017 2.729099 3.410928 15 C 4.001502 5.021325 3.701720 3.362537 3.582820 16 C 4.630933 5.668106 4.072158 4.445777 4.802640 17 H 5.369881 6.444370 4.922915 5.145870 5.641958 18 H 5.320628 6.288914 4.619571 5.147804 5.252085 19 H 4.077952 5.084736 3.420105 4.249842 4.786145 20 H 4.973368 5.953613 4.726838 4.116078 4.101132 21 H 3.576772 4.480999 3.160123 2.961143 2.839530 22 Cl 3.459693 2.994974 3.865036 3.038336 2.233185 6 7 8 9 10 6 C 0.000000 7 H 1.088451 0.000000 8 H 1.095780 1.771309 0.000000 9 H 1.090898 1.777130 1.766581 0.000000 10 H 2.187968 2.469239 2.613290 3.077077 0.000000 11 H 2.744453 3.734232 3.117075 2.551150 3.049891 12 H 4.691428 5.570323 4.905000 4.875022 3.754229 13 H 2.774505 3.761783 2.581625 3.136265 2.594087 14 O 3.749098 4.680266 3.118251 4.143528 3.720165 15 C 3.887331 4.586504 3.138013 4.576354 3.518965 16 C 5.331902 5.973514 4.644754 6.060119 4.532663 17 H 6.055074 6.761693 5.275104 6.677165 5.498689 18 H 5.727067 6.199582 5.030643 6.574485 4.791154 19 H 5.595449 6.278010 5.086612 6.300442 4.475361 20 H 4.010096 4.591024 3.055904 4.687609 4.071663 21 H 3.297729 3.855734 2.736296 4.161386 2.542203 22 Cl 2.920595 2.949948 3.945303 3.104397 2.501574 11 12 13 14 15 11 H 0.000000 12 H 2.491082 0.000000 13 H 1.805829 2.526211 0.000000 14 O 3.157168 3.482553 1.517635 0.000000 15 C 4.070435 4.251816 2.286507 1.379356 0.000000 16 C 5.232359 4.712066 3.441042 2.446286 1.539020 17 H 5.790816 5.273570 4.038091 2.749895 2.179202 18 H 6.022360 5.542008 4.237025 3.382077 2.191532 19 H 5.082744 4.062549 3.408547 2.719336 2.176711 20 H 4.711185 5.269065 3.053160 2.071726 1.111464 21 H 3.850173 4.095833 2.197678 2.065051 1.115814 22 Cl 3.267863 4.428075 4.110349 5.563446 5.779693 16 17 18 19 20 16 C 0.000000 17 H 1.094078 0.000000 18 H 1.096143 1.773948 0.000000 19 H 1.094500 1.769618 1.775450 0.000000 20 H 2.156052 2.513833 2.485243 3.073457 0.000000 21 H 2.147712 3.069495 2.459929 2.514272 1.759946 22 Cl 6.879843 7.774755 7.253572 6.697774 6.308253 21 22 21 H 0.000000 22 Cl 4.944788 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.341932 2.029571 0.225932 2 1 0 -1.354306 2.425231 0.099633 3 1 0 0.166959 2.099894 -0.739610 4 6 0 -0.357979 0.595691 0.735747 5 6 0 -0.940608 -0.401508 -0.123030 6 6 0 -1.014511 -1.819784 0.356000 7 1 0 -1.560453 -2.456643 -0.337602 8 1 0 0.010141 -2.198988 0.439820 9 1 0 -1.475327 -1.884296 1.342685 10 1 0 -0.732677 -0.288708 -1.181393 11 1 0 -0.741880 0.523536 1.758336 12 1 0 0.189489 2.678615 0.925462 13 1 0 0.792126 0.226406 0.853040 14 8 0 2.260031 -0.119906 1.021976 15 6 0 2.635138 -0.608032 -0.212387 16 6 0 3.763969 0.196237 -0.881321 17 1 0 4.670598 0.168213 -0.269565 18 1 0 4.007625 -0.203698 -1.872388 19 1 0 3.468128 1.243634 -0.996946 20 1 0 2.959239 -1.669970 -0.161434 21 1 0 1.775415 -0.614029 -0.923641 22 17 0 -3.101163 0.056294 -0.453991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5991501 0.6140219 0.5587121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6942045143 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.89D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999122 -0.041400 -0.002369 0.005963 Ang= -4.80 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1431 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1116 996. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -772.720260112 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000123930 -0.000526803 0.000378032 2 1 -0.000267164 -0.000135054 -0.000234557 3 1 0.000083532 0.000124459 0.000224601 4 6 -0.000541020 -0.000829363 -0.002350452 5 6 0.000856631 0.001966802 0.002306371 6 6 -0.000032045 0.000068213 -0.000241433 7 1 -0.000022454 0.000111609 -0.000021692 8 1 -0.000069716 0.000057629 -0.000111152 9 1 0.000038213 -0.000079910 -0.000032718 10 1 0.000034468 -0.000017378 -0.000613952 11 1 -0.000024552 0.000271908 0.000450480 12 1 0.000324157 -0.000190984 -0.000148688 13 1 0.000007073 -0.000649275 0.003009702 14 8 -0.000673261 0.000081540 -0.001939245 15 6 0.000736666 -0.001242105 0.000026795 16 6 -0.000698789 0.001116018 0.000652531 17 1 -0.000219265 -0.000119338 -0.000048633 18 1 0.000301031 0.000060080 -0.000264202 19 1 0.000023536 0.000272089 -0.000079560 20 1 0.000242085 -0.000290406 -0.000176515 21 1 0.000166496 0.000232984 0.000062509 22 17 -0.000141691 -0.000282716 -0.000848224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009702 RMS 0.000752187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002013416 RMS 0.000384468 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00037 0.00274 0.00750 0.01038 0.01765 Eigenvalues --- 0.01974 0.03220 0.03513 0.04963 0.05520 Eigenvalues --- 0.05615 0.05647 0.05805 0.06057 0.06132 Eigenvalues --- 0.06921 0.06926 0.07260 0.07354 0.07985 Eigenvalues --- 0.10653 0.12321 0.12685 0.13107 0.14153 Eigenvalues --- 0.15752 0.15848 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16030 0.16892 Eigenvalues --- 0.17544 0.17757 0.21970 0.22659 0.22951 Eigenvalues --- 0.24926 0.30122 0.32035 0.32590 0.34103 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34808 0.34813 0.34847 0.34991 Eigenvalues --- 0.35466 0.39915 0.42038 0.48551 0.51795 Eigenvectors required to have negative eigenvalues: D20 D19 D21 D4 D7 1 0.28692 0.28285 0.28056 0.25483 0.24785 D1 D6 D9 D3 R10 1 0.24537 0.24485 0.23787 0.23539 0.22048 RFO step: Lambda0=2.326595732D-04 Lambda=-1.27086884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12482515 RMS(Int)= 0.00594342 Iteration 2 RMS(Cart)= 0.00974374 RMS(Int)= 0.00006994 Iteration 3 RMS(Cart)= 0.00007541 RMS(Int)= 0.00005500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06785 -0.00026 0.00000 -0.00036 -0.00036 2.06749 R2 2.06680 -0.00002 0.00000 -0.00030 -0.00030 2.06650 R3 2.87597 0.00065 0.00000 -0.00122 -0.00122 2.87475 R4 2.06405 0.00005 0.00000 0.00040 0.00040 2.06445 R5 2.71974 0.00201 0.00000 -0.01489 -0.01489 2.70485 R6 2.06860 0.00015 0.00000 0.00038 0.00038 2.06898 R7 2.29341 -0.00118 0.00000 0.03293 0.03293 2.32633 R8 2.83234 0.00030 0.00000 -0.00331 -0.00331 2.82904 R9 2.04937 0.00010 0.00000 -0.00030 -0.00030 2.04907 R10 4.22011 -0.00090 0.00000 0.11999 0.11999 4.34010 R11 2.05688 0.00009 0.00000 0.00006 0.00006 2.05693 R12 2.07072 0.00011 0.00000 0.00122 0.00122 2.07194 R13 2.06150 -0.00006 0.00000 -0.00027 -0.00027 2.06122 R14 2.86792 0.00172 0.00000 -0.09424 -0.09424 2.77367 R15 2.60660 0.00039 0.00000 0.00189 0.00189 2.60849 R16 2.90833 -0.00135 0.00000 0.00048 0.00048 2.90881 R17 2.10036 -0.00015 0.00000 -0.00389 -0.00389 2.09647 R18 2.10858 0.00023 0.00000 -0.00104 -0.00104 2.10754 R19 2.06751 0.00019 0.00000 0.00030 0.00030 2.06781 R20 2.07141 0.00036 0.00000 0.00067 0.00067 2.07208 R21 2.06831 -0.00024 0.00000 -0.00189 -0.00189 2.06641 A1 1.88108 0.00001 0.00000 -0.00289 -0.00291 1.87818 A2 1.94935 -0.00010 0.00000 -0.00344 -0.00344 1.94591 A3 1.88514 -0.00012 0.00000 -0.00046 -0.00046 1.88468 A4 1.94037 -0.00001 0.00000 -0.00104 -0.00105 1.93932 A5 1.87634 -0.00016 0.00000 0.00077 0.00076 1.87710 A6 1.92885 0.00036 0.00000 0.00699 0.00699 1.93584 A7 2.04562 0.00028 0.00000 0.00708 0.00707 2.05269 A8 1.95922 -0.00013 0.00000 0.00304 0.00299 1.96221 A9 1.88501 -0.00017 0.00000 0.00314 0.00316 1.88817 A10 1.94955 -0.00019 0.00000 0.00713 0.00694 1.95650 A11 1.80336 0.00011 0.00000 -0.00592 -0.00593 1.79743 A12 1.79467 0.00010 0.00000 -0.01949 -0.01947 1.77520 A13 2.07704 -0.00014 0.00000 0.01147 0.01129 2.08833 A14 2.01822 0.00005 0.00000 0.00528 0.00505 2.02326 A15 1.91564 -0.00009 0.00000 -0.00489 -0.00482 1.91082 A16 2.00401 -0.00006 0.00000 0.00416 0.00391 2.00792 A17 1.76567 0.00020 0.00000 -0.00931 -0.00925 1.75643 A18 1.59034 0.00016 0.00000 -0.02072 -0.02070 1.56964 A19 1.95490 0.00012 0.00000 0.00175 0.00175 1.95665 A20 1.88158 0.00011 0.00000 -0.00270 -0.00270 1.87888 A21 1.94535 -0.00012 0.00000 0.00118 0.00117 1.94653 A22 1.89155 -0.00009 0.00000 -0.00034 -0.00034 1.89121 A23 1.90698 0.00000 0.00000 0.00128 0.00127 1.90825 A24 1.88110 -0.00004 0.00000 -0.00139 -0.00139 1.87971 A25 1.81746 -0.00001 0.00000 -0.00342 -0.00342 1.81404 A26 1.98613 0.00043 0.00000 0.00060 0.00059 1.98672 A27 1.95669 -0.00003 0.00000 -0.00399 -0.00400 1.95269 A28 1.94207 0.00007 0.00000 0.00095 0.00094 1.94301 A29 1.88110 -0.00057 0.00000 -0.00508 -0.00509 1.87601 A30 1.86595 -0.00003 0.00000 0.00465 0.00464 1.87059 A31 1.82220 0.00008 0.00000 0.00331 0.00332 1.82551 A32 1.92985 -0.00018 0.00000 -0.00385 -0.00385 1.92600 A33 1.94481 0.00026 0.00000 0.00025 0.00025 1.94506 A34 1.92597 -0.00009 0.00000 -0.00229 -0.00229 1.92368 A35 1.88810 -0.00001 0.00000 0.00182 0.00182 1.88992 A36 1.88343 0.00008 0.00000 0.00239 0.00238 1.88582 A37 1.88991 -0.00005 0.00000 0.00194 0.00194 1.89185 A38 3.22150 -0.00086 0.00000 -0.01680 -0.01684 3.20467 A39 3.14397 0.00001 0.00000 -0.00606 -0.00604 3.13794 D1 1.11760 0.00004 0.00000 0.15465 0.15464 1.27223 D2 -1.17347 0.00018 0.00000 0.13372 0.13374 -1.03973 D3 -3.13970 0.00023 0.00000 0.15371 0.15371 -2.98599 D4 -0.98427 0.00010 0.00000 0.16140 0.16138 -0.82289 D5 3.00785 0.00025 0.00000 0.14047 0.14048 -3.13486 D6 1.04161 0.00029 0.00000 0.16046 0.16046 1.20207 D7 -3.06645 0.00007 0.00000 0.15653 0.15651 -2.90994 D8 0.92567 0.00022 0.00000 0.13560 0.13561 1.06128 D9 -1.04056 0.00026 0.00000 0.15559 0.15558 -0.88498 D10 -3.11015 -0.00004 0.00000 -0.01555 -0.01555 -3.12569 D11 0.67751 0.00022 0.00000 -0.04931 -0.04936 0.62814 D12 -1.08996 0.00006 0.00000 -0.02410 -0.02413 -1.11409 D13 -0.81466 -0.00015 0.00000 0.00339 0.00348 -0.81118 D14 2.97300 0.00011 0.00000 -0.03036 -0.03034 2.94266 D15 1.20553 -0.00005 0.00000 -0.00516 -0.00511 1.20042 D16 1.10286 -0.00006 0.00000 -0.01915 -0.01914 1.08372 D17 -1.39267 0.00020 0.00000 -0.05290 -0.05296 -1.44563 D18 3.12305 0.00004 0.00000 -0.02770 -0.02773 3.09532 D19 -1.52783 -0.00016 0.00000 0.17134 0.17135 -1.35648 D20 0.65236 0.00014 0.00000 0.17707 0.17686 0.82922 D21 2.69788 -0.00015 0.00000 0.17109 0.17128 2.86916 D22 3.04398 0.00004 0.00000 -0.04786 -0.04789 2.99608 D23 -1.15977 0.00008 0.00000 -0.04898 -0.04901 -1.20878 D24 0.90130 0.00004 0.00000 -0.05166 -0.05169 0.84961 D25 -0.73866 -0.00018 0.00000 -0.01401 -0.01399 -0.75264 D26 1.34078 -0.00014 0.00000 -0.01512 -0.01510 1.32568 D27 -2.88133 -0.00018 0.00000 -0.01781 -0.01779 -2.89912 D28 0.94562 0.00008 0.00000 -0.04093 -0.04091 0.90471 D29 3.02506 0.00012 0.00000 -0.04204 -0.04203 2.98303 D30 -1.19705 0.00008 0.00000 -0.04473 -0.04472 -1.24176 D31 2.09393 0.00017 0.00000 -0.12346 -0.12346 1.97046 D32 -2.04878 -0.00028 0.00000 -0.13290 -0.13289 -2.18168 D33 -0.01536 -0.00015 0.00000 -0.13068 -0.13068 -0.14603 D34 1.07472 -0.00029 0.00000 -0.00791 -0.00790 1.06681 D35 -3.10792 -0.00026 0.00000 -0.00804 -0.00803 -3.11596 D36 -1.00771 -0.00021 0.00000 -0.00697 -0.00697 -1.01467 D37 -1.10672 -0.00012 0.00000 0.00072 0.00071 -1.10601 D38 0.99382 -0.00009 0.00000 0.00059 0.00058 0.99440 D39 3.09404 -0.00005 0.00000 0.00166 0.00165 3.09569 D40 -3.05710 0.00006 0.00000 -0.00292 -0.00292 -3.06002 D41 -0.95656 0.00009 0.00000 -0.00305 -0.00305 -0.95961 D42 1.14366 0.00013 0.00000 -0.00199 -0.00198 1.14168 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.500475 0.001800 NO RMS Displacement 0.126886 0.001200 NO Predicted change in Energy= 9.710589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017286 0.011297 -0.085076 2 1 0 -0.009517 -0.067811 1.005800 3 1 0 1.066616 0.072880 -0.386661 4 6 0 -0.765743 1.219768 -0.575662 5 6 0 -0.191087 2.513380 -0.363336 6 6 0 -0.932074 3.735286 -0.809514 7 1 0 -0.458409 4.651466 -0.461590 8 1 0 -0.932874 3.741789 -1.905918 9 1 0 -1.970825 3.717085 -0.477241 10 1 0 0.887973 2.573062 -0.451746 11 1 0 -1.819111 1.183317 -0.279350 12 1 0 -0.391149 -0.912898 -0.500426 13 1 0 -0.848643 1.151816 -1.802029 14 8 0 -0.938862 0.978782 -3.256764 15 6 0 0.301369 1.373998 -3.716125 16 6 0 1.134966 0.229155 -4.319301 17 1 0 0.619661 -0.202926 -5.182505 18 1 0 2.120425 0.580600 -4.647422 19 1 0 1.279837 -0.563154 -3.579706 20 1 0 0.223143 2.170207 -4.484701 21 1 0 0.909744 1.829893 -2.900126 22 17 0 -0.026023 2.917479 1.891482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094069 0.000000 3 H 1.093545 1.765447 0.000000 4 C 1.521253 2.175030 2.169934 0.000000 5 C 2.526117 2.927464 2.745614 1.431343 0.000000 6 C 3.910779 4.313934 4.193660 2.531835 1.497061 7 H 4.679660 4.962490 4.826465 3.447321 2.156972 8 H 4.258502 4.883005 4.446008 2.856239 2.106845 9 H 4.223653 4.513489 4.744943 2.774618 2.151592 10 H 2.730418 3.147084 2.507401 2.140453 1.084319 11 H 2.187173 2.547854 3.093866 1.094857 2.103944 12 H 1.092461 1.768766 1.763457 2.166621 3.434851 13 H 2.235743 3.174197 2.614495 1.231043 2.087120 14 O 3.451066 4.486479 3.616641 2.697472 3.359477 15 C 3.888724 4.946921 3.655658 3.320395 3.575178 16 C 4.384670 5.454789 3.936337 4.313797 4.756654 17 H 5.137366 6.221675 4.824516 5.016613 5.591066 18 H 5.055918 6.075854 4.418413 5.031673 5.237568 19 H 3.759850 4.789015 3.262750 4.048147 4.687613 20 H 4.905096 5.933671 4.680187 4.142682 4.156321 21 H 3.468181 4.438758 3.070702 2.929615 2.848559 22 Cl 3.514904 3.113946 3.804673 3.084835 2.296681 6 7 8 9 10 6 C 0.000000 7 H 1.088482 0.000000 8 H 1.096423 1.771641 0.000000 9 H 1.090753 1.777840 1.766088 0.000000 10 H 2.188911 2.476409 2.606918 3.079312 0.000000 11 H 2.753263 3.729984 3.158626 2.546009 3.047854 12 H 4.689750 5.564906 4.892339 4.892102 3.713549 13 H 2.768820 3.767839 2.593423 3.097573 2.618977 14 O 3.686109 4.640306 3.075553 4.035963 3.707719 15 C 3.942772 4.680925 3.225932 4.598183 3.526759 16 C 5.374404 6.080922 4.736980 6.047563 4.529116 17 H 6.086086 6.856705 5.357907 6.649557 5.491647 18 H 5.830895 6.383066 5.179922 6.630707 4.805471 19 H 5.571634 6.319526 5.121542 6.205847 4.446746 20 H 4.158245 4.775624 3.233631 4.823490 4.107191 21 H 3.375422 3.972351 2.835319 4.210646 2.558777 22 Cl 2.963970 2.954761 3.990252 3.167409 2.538646 11 12 13 14 15 11 H 0.000000 12 H 2.545990 0.000000 13 H 1.805921 2.483247 0.000000 14 O 3.111538 3.387602 1.467765 0.000000 15 C 4.042797 4.006269 2.244026 1.380355 0.000000 16 C 5.094919 4.268152 3.335066 2.447792 1.539276 17 H 5.648912 4.842279 3.926686 2.744796 2.176757 18 H 5.912974 5.073078 4.151856 3.384038 2.192204 19 H 4.852421 3.520864 3.260627 2.721118 2.174527 20 H 4.778046 5.075169 3.063098 2.068230 1.109404 21 H 3.838382 3.869598 2.181176 2.066137 1.115264 22 Cl 3.306811 4.530599 4.175679 5.576402 5.825356 16 17 18 19 20 16 C 0.000000 17 H 1.094237 0.000000 18 H 1.096497 1.775533 0.000000 19 H 1.093499 1.770469 1.776169 0.000000 20 H 2.150921 2.505178 2.480525 3.067063 0.000000 21 H 2.151080 3.070139 2.465669 2.515049 1.760145 22 Cl 6.866499 7.758552 7.268116 6.614679 6.424656 21 22 21 H 0.000000 22 Cl 5.001801 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.208774 1.965872 0.326805 2 1 0 -1.183039 2.461521 0.372915 3 1 0 0.157734 2.051479 -0.699929 4 6 0 -0.303651 0.509261 0.755164 5 6 0 -0.930008 -0.408190 -0.147445 6 6 0 -1.066249 -1.848682 0.236763 7 1 0 -1.684041 -2.403666 -0.466885 8 1 0 -0.062194 -2.289155 0.236828 9 1 0 -1.476337 -1.957867 1.241575 10 1 0 -0.755290 -0.229063 -1.202497 11 1 0 -0.675338 0.398344 1.779009 12 1 0 0.481010 2.517358 0.969871 13 1 0 0.839271 0.062799 0.854498 14 8 0 2.231149 -0.383069 0.989454 15 6 0 2.635848 -0.607750 -0.310976 16 6 0 3.716105 0.371634 -0.804149 17 1 0 4.617867 0.284082 -0.190542 18 1 0 3.989544 0.174640 -1.847572 19 1 0 3.354862 1.401114 -0.730559 20 1 0 3.029396 -1.635678 -0.449764 21 1 0 1.778376 -0.536939 -1.020582 22 17 0 -3.136508 0.168983 -0.417586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6281191 0.6160931 0.5579827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.3616743558 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.92D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998744 -0.049491 -0.002877 0.007208 Ang= -5.74 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1366 384. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1209 889. Error on total polarization charges = 0.02455 SCF Done: E(RB3LYP) = -772.720279684 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000074674 -0.000156911 0.000376062 2 1 0.000008567 -0.000095360 -0.000041411 3 1 0.000017120 -0.000081714 -0.000152960 4 6 0.000169556 0.001566781 0.002792360 5 6 -0.000541578 -0.001716574 -0.002427408 6 6 -0.000216292 -0.000109022 0.000485885 7 1 0.000000127 -0.000109722 -0.000107506 8 1 0.000101722 0.000090785 0.000053462 9 1 -0.000070823 0.000061320 0.000061640 10 1 0.000108652 0.000154919 0.000118128 11 1 -0.000073075 0.000200422 -0.000535137 12 1 -0.000035867 0.000062093 0.000057580 13 1 0.000300059 -0.000070789 -0.003253541 14 8 -0.000979536 -0.000669042 0.001785954 15 6 0.002519734 -0.000638862 -0.001573789 16 6 -0.001161389 0.001580157 0.000718530 17 1 0.000145042 -0.000201902 0.000051558 18 1 -0.000130563 -0.000114639 -0.000070795 19 1 0.000360200 -0.000414954 0.000005423 20 1 -0.000354766 0.000349753 0.000336073 21 1 -0.000359363 0.000013025 -0.000048852 22 17 0.000267146 0.000300238 0.001368744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253541 RMS 0.000889085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025879 RMS 0.000410293 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00135 0.00284 0.00750 0.01036 0.01767 Eigenvalues --- 0.01973 0.03231 0.03514 0.04964 0.05520 Eigenvalues --- 0.05615 0.05647 0.05806 0.06057 0.06132 Eigenvalues --- 0.06921 0.06927 0.07276 0.07362 0.07985 Eigenvalues --- 0.10661 0.12320 0.12688 0.13109 0.14152 Eigenvalues --- 0.15752 0.15848 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16031 0.16893 Eigenvalues --- 0.17545 0.17756 0.21971 0.22664 0.22945 Eigenvalues --- 0.24926 0.30122 0.32035 0.32590 0.34102 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34809 0.34813 0.34847 0.34991 Eigenvalues --- 0.35466 0.39917 0.42034 0.48551 0.51782 Eigenvectors required to have negative eigenvalues: D4 D7 D1 R10 D6 1 0.26649 0.26139 0.26033 0.25629 0.25401 D9 D3 D20 D21 D19 1 0.24891 0.24785 0.23293 0.23007 0.22840 RFO step: Lambda0=8.652532681D-05 Lambda=-1.69463978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06307746 RMS(Int)= 0.00135407 Iteration 2 RMS(Cart)= 0.00235356 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06749 -0.00004 0.00000 -0.00027 -0.00027 2.06722 R2 2.06650 0.00005 0.00000 0.00019 0.00019 2.06669 R3 2.87475 0.00024 0.00000 0.00189 0.00189 2.87665 R4 2.06445 -0.00005 0.00000 -0.00019 -0.00019 2.06426 R5 2.70485 -0.00139 0.00000 0.00606 0.00606 2.71090 R6 2.06898 -0.00008 0.00000 -0.00010 -0.00010 2.06888 R7 2.32633 0.00203 0.00000 -0.00983 -0.00983 2.31650 R8 2.82904 -0.00012 0.00000 0.00169 0.00169 2.83073 R9 2.04907 0.00011 0.00000 0.00041 0.00041 2.04947 R10 4.34010 0.00142 0.00000 -0.04135 -0.04135 4.29875 R11 2.05693 -0.00012 0.00000 -0.00011 -0.00011 2.05682 R12 2.07194 -0.00005 0.00000 -0.00064 -0.00064 2.07130 R13 2.06122 0.00008 0.00000 0.00017 0.00017 2.06139 R14 2.77367 -0.00119 0.00000 0.03807 0.03807 2.81175 R15 2.60849 0.00129 0.00000 -0.00002 -0.00002 2.60847 R16 2.90881 -0.00133 0.00000 -0.00159 -0.00159 2.90722 R17 2.09647 0.00004 0.00000 0.00150 0.00150 2.09797 R18 2.10754 -0.00022 0.00000 -0.00029 -0.00029 2.10726 R19 2.06781 -0.00003 0.00000 -0.00017 -0.00017 2.06763 R20 2.07208 -0.00013 0.00000 -0.00020 -0.00020 2.07188 R21 2.06641 0.00035 0.00000 0.00095 0.00095 2.06736 A1 1.87818 0.00001 0.00000 0.00159 0.00159 1.87977 A2 1.94591 0.00015 0.00000 0.00177 0.00177 1.94768 A3 1.88468 -0.00006 0.00000 -0.00047 -0.00046 1.88422 A4 1.93932 0.00002 0.00000 0.00059 0.00058 1.93991 A5 1.87710 -0.00001 0.00000 -0.00095 -0.00095 1.87615 A6 1.93584 -0.00012 0.00000 -0.00254 -0.00254 1.93329 A7 2.05269 0.00005 0.00000 -0.00132 -0.00132 2.05138 A8 1.96221 -0.00001 0.00000 -0.00145 -0.00145 1.96076 A9 1.88817 -0.00007 0.00000 -0.00365 -0.00364 1.88453 A10 1.95650 0.00007 0.00000 -0.00291 -0.00294 1.95356 A11 1.79743 -0.00001 0.00000 0.00389 0.00389 1.80132 A12 1.77520 -0.00005 0.00000 0.00731 0.00732 1.78252 A13 2.08833 0.00007 0.00000 -0.00459 -0.00461 2.08371 A14 2.02326 0.00004 0.00000 -0.00114 -0.00117 2.02209 A15 1.91082 0.00011 0.00000 0.00183 0.00184 1.91266 A16 2.00792 -0.00000 0.00000 -0.00113 -0.00116 2.00675 A17 1.75643 -0.00019 0.00000 0.00268 0.00269 1.75912 A18 1.56964 -0.00011 0.00000 0.00778 0.00778 1.57742 A19 1.95665 -0.00007 0.00000 -0.00083 -0.00083 1.95582 A20 1.87888 0.00002 0.00000 0.00173 0.00173 1.88061 A21 1.94653 0.00010 0.00000 -0.00048 -0.00048 1.94604 A22 1.89121 -0.00007 0.00000 -0.00064 -0.00064 1.89058 A23 1.90825 -0.00001 0.00000 -0.00051 -0.00051 1.90775 A24 1.87971 0.00003 0.00000 0.00082 0.00082 1.88054 A25 1.81404 0.00046 0.00000 0.00388 0.00388 1.81792 A26 1.98672 0.00038 0.00000 0.00131 0.00131 1.98802 A27 1.95269 -0.00055 0.00000 0.00043 0.00042 1.95311 A28 1.94301 -0.00026 0.00000 -0.00029 -0.00029 1.94272 A29 1.87601 0.00047 0.00000 0.00155 0.00155 1.87756 A30 1.87059 0.00012 0.00000 -0.00234 -0.00234 1.86825 A31 1.82551 -0.00015 0.00000 -0.00088 -0.00088 1.82464 A32 1.92600 0.00023 0.00000 0.00066 0.00066 1.92666 A33 1.94506 -0.00002 0.00000 -0.00068 -0.00068 1.94438 A34 1.92368 0.00052 0.00000 0.00175 0.00175 1.92543 A35 1.88992 -0.00016 0.00000 -0.00035 -0.00035 1.88957 A36 1.88582 -0.00032 0.00000 -0.00071 -0.00071 1.88511 A37 1.89185 -0.00027 0.00000 -0.00073 -0.00073 1.89112 A38 3.20467 0.00034 0.00000 0.00747 0.00746 3.21213 A39 3.13794 0.00059 0.00000 0.00391 0.00392 3.14185 D1 1.27223 0.00008 0.00000 -0.05528 -0.05528 1.21696 D2 -1.03973 -0.00006 0.00000 -0.04786 -0.04786 -1.08759 D3 -2.98599 0.00005 0.00000 -0.05379 -0.05379 -3.03978 D4 -0.82289 -0.00005 0.00000 -0.05889 -0.05889 -0.88178 D5 -3.13486 -0.00019 0.00000 -0.05148 -0.05148 3.09685 D6 1.20207 -0.00008 0.00000 -0.05740 -0.05740 1.14467 D7 -2.90994 0.00003 0.00000 -0.05640 -0.05641 -2.96634 D8 1.06128 -0.00011 0.00000 -0.04899 -0.04899 1.01229 D9 -0.88498 -0.00001 0.00000 -0.05492 -0.05492 -0.93989 D10 -3.12569 0.00022 0.00000 0.01309 0.01309 -3.11260 D11 0.62814 0.00003 0.00000 0.02490 0.02490 0.65304 D12 -1.11409 0.00009 0.00000 0.01508 0.01508 -1.09902 D13 -0.81118 0.00032 0.00000 0.00635 0.00636 -0.80482 D14 2.94266 0.00013 0.00000 0.01816 0.01817 2.96082 D15 1.20042 0.00019 0.00000 0.00834 0.00835 1.20877 D16 1.08372 0.00028 0.00000 0.01558 0.01558 1.09930 D17 -1.44563 0.00010 0.00000 0.02739 0.02738 -1.41825 D18 3.09532 0.00016 0.00000 0.01757 0.01756 3.11289 D19 -1.35648 -0.00069 0.00000 -0.09476 -0.09475 -1.45123 D20 0.82922 -0.00052 0.00000 -0.09519 -0.09524 0.73398 D21 2.86916 -0.00049 0.00000 -0.09304 -0.09300 2.77616 D22 2.99608 -0.00002 0.00000 0.01398 0.01398 3.01006 D23 -1.20878 -0.00013 0.00000 0.01382 0.01381 -1.19496 D24 0.84961 -0.00003 0.00000 0.01561 0.01560 0.86522 D25 -0.75264 0.00018 0.00000 0.00228 0.00229 -0.75036 D26 1.32568 0.00007 0.00000 0.00212 0.00212 1.32780 D27 -2.89912 0.00017 0.00000 0.00391 0.00391 -2.89520 D28 0.90471 -0.00004 0.00000 0.01210 0.01210 0.91681 D29 2.98303 -0.00015 0.00000 0.01193 0.01193 2.99497 D30 -1.24176 -0.00005 0.00000 0.01372 0.01373 -1.22804 D31 1.97046 -0.00002 0.00000 0.04922 0.04922 2.01968 D32 -2.18168 0.00046 0.00000 0.05258 0.05258 -2.12910 D33 -0.14603 -0.00025 0.00000 0.05156 0.05156 -0.09447 D34 1.06681 -0.00005 0.00000 0.00068 0.00068 1.06750 D35 -3.11596 -0.00012 0.00000 0.00023 0.00023 -3.11572 D36 -1.01467 -0.00013 0.00000 0.00004 0.00004 -1.01463 D37 -1.10601 0.00005 0.00000 -0.00193 -0.00193 -1.10794 D38 0.99440 -0.00001 0.00000 -0.00238 -0.00238 0.99203 D39 3.09569 -0.00002 0.00000 -0.00257 -0.00257 3.09312 D40 -3.06002 -0.00005 0.00000 -0.00054 -0.00054 -3.06056 D41 -0.95961 -0.00011 0.00000 -0.00099 -0.00099 -0.96060 D42 1.14168 -0.00012 0.00000 -0.00119 -0.00119 1.14049 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.216777 0.001800 NO RMS Displacement 0.062730 0.001200 NO Predicted change in Energy=-3.954346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026889 -0.002232 -0.028360 2 1 0 -0.021943 -0.028852 1.065233 3 1 0 1.013447 0.001851 -0.365621 4 6 0 -0.779994 1.210978 -0.555820 5 6 0 -0.180613 2.499718 -0.361342 6 6 0 -0.903463 3.724960 -0.830534 7 1 0 -0.408970 4.639654 -0.508862 8 1 0 -0.915421 3.706807 -1.926405 9 1 0 -1.938698 3.734608 -0.486833 10 1 0 0.898761 2.539031 -0.459443 11 1 0 -1.835945 1.203335 -0.266854 12 1 0 -0.484333 -0.927595 -0.385713 13 1 0 -0.846132 1.114097 -1.776036 14 8 0 -0.923683 0.892278 -3.245275 15 6 0 0.282595 1.364321 -3.722160 16 6 0 1.168628 0.279780 -4.358955 17 1 0 0.663154 -0.168614 -5.219531 18 1 0 2.125124 0.693565 -4.699498 19 1 0 1.374979 -0.514980 -3.636036 20 1 0 0.144252 2.168723 -4.474715 21 1 0 0.881006 1.840182 -2.910411 22 17 0 -0.009156 2.932857 1.865251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093928 0.000000 3 H 1.093646 1.766442 0.000000 4 C 1.522255 2.177070 2.171313 0.000000 5 C 2.528687 2.907569 2.768599 1.434548 0.000000 6 C 3.912010 4.296756 4.213340 2.531959 1.497956 7 H 4.682304 4.941914 4.853144 3.449012 2.157136 8 H 4.260168 4.868608 4.459067 2.850615 2.108656 9 H 4.222462 4.499610 4.760602 2.777780 2.152107 10 H 2.738736 3.125116 2.541503 2.142716 1.084535 11 H 2.186997 2.565802 3.093923 1.094802 2.104676 12 H 1.092361 1.768272 1.762844 2.165605 3.440830 13 H 2.229736 3.171503 2.585421 1.225842 2.089071 14 O 3.457301 4.499121 3.582979 2.712081 3.384241 15 C 3.950621 4.995278 3.695514 3.343400 3.577539 16 C 4.501427 5.561881 4.006001 4.373567 4.767544 17 H 5.239475 6.323539 4.869518 5.073081 5.606597 18 H 5.189877 6.193860 4.527337 5.086993 5.234329 19 H 3.904288 4.928452 3.330681 4.136492 4.715070 20 H 4.951001 5.962212 4.726044 4.138749 4.139436 21 H 3.539065 4.484902 3.142127 2.949393 2.838974 22 Cl 3.492968 3.067885 3.822736 3.069307 2.274802 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 H 1.096086 1.770910 0.000000 9 H 1.090841 1.777543 1.766419 0.000000 10 H 2.189097 2.474918 2.609010 3.079176 0.000000 11 H 2.746971 3.728688 3.141472 2.542891 3.049556 12 H 4.692526 5.569120 4.902780 4.884827 3.733079 13 H 2.777384 3.771789 2.597991 3.118144 2.609311 14 O 3.722294 4.668588 3.108225 4.088777 3.714022 15 C 3.916740 4.640189 3.185471 4.584730 3.522063 16 C 5.349072 6.026652 4.690956 6.048523 4.514779 17 H 6.072684 6.816105 5.324985 6.663573 5.481358 18 H 5.773264 6.289251 5.100450 6.596145 4.784117 19 H 5.571286 6.287444 5.098260 6.241549 4.432213 20 H 4.098736 4.705268 3.159509 4.763809 4.102295 21 H 3.326049 3.907496 2.771229 4.172926 2.548715 22 Cl 2.948639 2.951172 3.974540 3.146146 2.526582 11 12 13 14 15 11 H 0.000000 12 H 2.526231 0.000000 13 H 1.807021 2.496478 0.000000 14 O 3.130491 3.417903 1.487912 0.000000 15 C 4.056263 4.119823 2.263633 1.380344 0.000000 16 C 5.160010 4.469529 3.380357 2.448101 1.538437 17 H 5.714609 5.025791 3.972524 2.746130 2.176427 18 H 5.966428 5.295863 4.189492 3.383707 2.190893 19 H 4.961252 3.767213 3.323677 2.723401 2.175429 20 H 4.749658 5.167421 3.062020 2.069135 1.110198 21 H 3.843930 3.987335 2.190209 2.065807 1.115113 22 Cl 3.297617 4.493965 4.155405 5.578333 5.810731 16 17 18 19 20 16 C 0.000000 17 H 1.094145 0.000000 18 H 1.096391 1.775146 0.000000 19 H 1.094000 1.770345 1.776021 0.000000 20 H 2.151941 2.507419 2.480014 3.069256 0.000000 21 H 2.148455 3.068347 2.462395 2.513430 1.760055 22 Cl 6.867804 7.763070 7.257101 6.638341 6.387692 21 22 21 H 0.000000 22 Cl 4.979285 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.273069 1.999065 0.286960 2 1 0 -1.267938 2.453532 0.267645 3 1 0 0.147122 2.075637 -0.719835 4 6 0 -0.327951 0.550122 0.750440 5 6 0 -0.930023 -0.406406 -0.133014 6 6 0 -1.039784 -1.837061 0.297159 7 1 0 -1.628539 -2.429704 -0.400554 8 1 0 -0.026633 -2.253713 0.333644 9 1 0 -1.470544 -1.922371 1.295709 10 1 0 -0.738861 -0.259492 -1.190412 11 1 0 -0.704068 0.454580 1.774159 12 1 0 0.356504 2.594832 0.951755 13 1 0 0.823497 0.144134 0.860106 14 8 0 2.249949 -0.249990 1.014329 15 6 0 2.639270 -0.613907 -0.258991 16 6 0 3.730177 0.289506 -0.859455 17 1 0 4.636809 0.250127 -0.248211 18 1 0 3.989378 -0.019692 -1.878908 19 1 0 3.388352 1.328255 -0.890952 20 1 0 3.011994 -1.659037 -0.295324 21 1 0 1.777113 -0.599333 -0.966062 22 17 0 -3.122676 0.114956 -0.441528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6034339 0.6143818 0.5584120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.2157062052 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.91D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999695 0.024383 0.001040 -0.003683 Ang= 2.83 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9114147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1270 592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1284 819. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.720321067 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000148740 -0.000110140 0.000185804 2 1 0.000007607 0.000028228 0.000016162 3 1 0.000039643 0.000043701 0.000019691 4 6 0.000020582 0.000426499 0.000447753 5 6 -0.000107257 -0.000530609 -0.000871051 6 6 -0.000092859 -0.000092228 0.000283667 7 1 0.000023335 -0.000008776 -0.000060354 8 1 0.000176515 -0.000127383 -0.000044252 9 1 0.000010595 0.000002155 0.000028131 10 1 -0.000043917 0.000081211 0.000000243 11 1 -0.000004318 0.000196619 -0.000072228 12 1 -0.000008283 -0.000002069 -0.000173606 13 1 0.000347107 -0.000298100 -0.000531327 14 8 -0.001055831 0.000065767 0.000551363 15 6 0.001548753 -0.000553953 -0.000791295 16 6 -0.000887859 0.000989636 0.000500740 17 1 0.000141684 -0.000242498 -0.000038400 18 1 0.000006317 -0.000088719 -0.000137390 19 1 0.000204668 -0.000104946 -0.000048483 20 1 -0.000103276 0.000110185 0.000179467 21 1 -0.000110678 0.000173809 0.000165623 22 17 0.000036211 0.000041611 0.000389741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548753 RMS 0.000378397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859112 RMS 0.000202704 Search for a saddle point. Step number 16 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00052 0.00304 0.00741 0.01000 0.01762 Eigenvalues --- 0.01968 0.03225 0.03515 0.04962 0.05521 Eigenvalues --- 0.05614 0.05647 0.05806 0.06056 0.06131 Eigenvalues --- 0.06921 0.06926 0.07251 0.07345 0.07987 Eigenvalues --- 0.10653 0.12322 0.12688 0.13096 0.14152 Eigenvalues --- 0.15752 0.15846 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16030 0.16881 Eigenvalues --- 0.17546 0.17756 0.21970 0.22656 0.22942 Eigenvalues --- 0.24928 0.30122 0.32035 0.32589 0.34103 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34743 0.34808 0.34813 0.34847 0.34991 Eigenvalues --- 0.35466 0.39907 0.42011 0.48542 0.51785 Eigenvectors required to have negative eigenvalues: D4 D1 D6 D7 D3 1 0.25949 0.25467 0.25379 0.25238 0.24898 D9 R10 D21 D20 D19 1 0.24669 0.24058 0.23791 0.23494 0.23170 RFO step: Lambda0=2.587258128D-05 Lambda=-2.94751908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04831264 RMS(Int)= 0.00081385 Iteration 2 RMS(Cart)= 0.00106156 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06722 0.00002 0.00000 0.00006 0.00006 2.06729 R2 2.06669 0.00004 0.00000 0.00019 0.00019 2.06688 R3 2.87665 -0.00000 0.00000 0.00077 0.00077 2.87741 R4 2.06426 0.00005 0.00000 0.00025 0.00025 2.06451 R5 2.71090 -0.00063 0.00000 0.00550 0.00550 2.71640 R6 2.06888 -0.00002 0.00000 -0.00001 -0.00001 2.06887 R7 2.31650 0.00012 0.00000 -0.01480 -0.01480 2.30171 R8 2.83073 -0.00028 0.00000 0.00019 0.00019 2.83092 R9 2.04947 -0.00005 0.00000 -0.00001 -0.00001 2.04947 R10 4.29875 0.00039 0.00000 -0.04638 -0.04638 4.25237 R11 2.05682 -0.00003 0.00000 0.00007 0.00007 2.05689 R12 2.07130 0.00005 0.00000 -0.00025 -0.00025 2.07105 R13 2.06139 0.00001 0.00000 0.00003 0.00003 2.06142 R14 2.81175 -0.00043 0.00000 0.03617 0.03617 2.84792 R15 2.60847 0.00086 0.00000 0.00138 0.00138 2.60985 R16 2.90722 -0.00079 0.00000 -0.00332 -0.00332 2.90391 R17 2.09797 -0.00003 0.00000 0.00111 0.00111 2.09908 R18 2.10726 0.00013 0.00000 0.00133 0.00133 2.10859 R19 2.06763 0.00006 0.00000 0.00031 0.00031 2.06795 R20 2.07188 0.00002 0.00000 0.00027 0.00027 2.07214 R21 2.06736 0.00009 0.00000 0.00063 0.00063 2.06799 A1 1.87977 -0.00000 0.00000 0.00034 0.00034 1.88011 A2 1.94768 -0.00000 0.00000 0.00092 0.00092 1.94860 A3 1.88422 0.00010 0.00000 0.00173 0.00173 1.88595 A4 1.93991 -0.00004 0.00000 -0.00062 -0.00062 1.93929 A5 1.87615 0.00003 0.00000 -0.00043 -0.00043 1.87572 A6 1.93329 -0.00009 0.00000 -0.00187 -0.00187 1.93142 A7 2.05138 0.00007 0.00000 -0.00141 -0.00142 2.04996 A8 1.96076 -0.00003 0.00000 -0.00009 -0.00011 1.96065 A9 1.88453 0.00024 0.00000 0.00325 0.00325 1.88778 A10 1.95356 0.00003 0.00000 -0.00394 -0.00394 1.94961 A11 1.80132 -0.00031 0.00000 -0.00190 -0.00190 1.79942 A12 1.78252 -0.00002 0.00000 0.00554 0.00554 1.78805 A13 2.08371 -0.00021 0.00000 -0.00629 -0.00634 2.07738 A14 2.02209 0.00018 0.00000 -0.00123 -0.00130 2.02079 A15 1.91266 0.00001 0.00000 0.00177 0.00179 1.91444 A16 2.00675 -0.00000 0.00000 -0.00276 -0.00282 2.00393 A17 1.75912 0.00010 0.00000 0.00552 0.00554 1.76466 A18 1.57742 -0.00003 0.00000 0.01053 0.01054 1.58796 A19 1.95582 0.00008 0.00000 0.00090 0.00090 1.95672 A20 1.88061 -0.00031 0.00000 -0.00314 -0.00314 1.87747 A21 1.94604 0.00004 0.00000 0.00005 0.00005 1.94609 A22 1.89058 0.00005 0.00000 0.00028 0.00028 1.89085 A23 1.90775 -0.00000 0.00000 0.00053 0.00053 1.90827 A24 1.88054 0.00014 0.00000 0.00137 0.00137 1.88191 A25 1.81792 -0.00025 0.00000 -0.00118 -0.00118 1.81675 A26 1.98802 0.00028 0.00000 0.00182 0.00181 1.98984 A27 1.95311 -0.00029 0.00000 -0.00019 -0.00019 1.95292 A28 1.94272 -0.00017 0.00000 0.00002 0.00002 1.94274 A29 1.87756 0.00016 0.00000 0.00093 0.00093 1.87849 A30 1.86825 0.00010 0.00000 -0.00098 -0.00098 1.86727 A31 1.82464 -0.00009 0.00000 -0.00192 -0.00192 1.82272 A32 1.92666 0.00034 0.00000 0.00250 0.00250 1.92915 A33 1.94438 0.00006 0.00000 0.00022 0.00022 1.94459 A34 1.92543 0.00019 0.00000 0.00259 0.00259 1.92802 A35 1.88957 -0.00021 0.00000 -0.00176 -0.00176 1.88780 A36 1.88511 -0.00024 0.00000 -0.00196 -0.00197 1.88314 A37 1.89112 -0.00017 0.00000 -0.00180 -0.00180 1.88931 A38 3.21213 -0.00064 0.00000 0.00233 0.00233 3.21446 A39 3.14185 0.00037 0.00000 0.00288 0.00288 3.14473 D1 1.21696 0.00009 0.00000 -0.05148 -0.05148 1.16548 D2 -1.08759 0.00001 0.00000 -0.04394 -0.04393 -1.13152 D3 -3.03978 -0.00009 0.00000 -0.05239 -0.05239 -3.09217 D4 -0.88178 0.00012 0.00000 -0.05212 -0.05212 -0.93390 D5 3.09685 0.00004 0.00000 -0.04458 -0.04457 3.05228 D6 1.14467 -0.00006 0.00000 -0.05303 -0.05303 1.09164 D7 -2.96634 0.00016 0.00000 -0.04994 -0.04994 -3.01629 D8 1.01229 0.00008 0.00000 -0.04240 -0.04240 0.96989 D9 -0.93989 -0.00002 0.00000 -0.05085 -0.05086 -0.99075 D10 -3.11260 -0.00001 0.00000 -0.00305 -0.00304 -3.11564 D11 0.65304 0.00004 0.00000 0.01457 0.01457 0.66760 D12 -1.09902 -0.00000 0.00000 0.00151 0.00150 -1.09751 D13 -0.80482 0.00005 0.00000 -0.00883 -0.00882 -0.81364 D14 2.96082 0.00010 0.00000 0.00878 0.00878 2.96961 D15 1.20877 0.00005 0.00000 -0.00428 -0.00428 1.20449 D16 1.09930 -0.00012 0.00000 -0.00498 -0.00497 1.09433 D17 -1.41825 -0.00007 0.00000 0.01264 0.01264 -1.40561 D18 3.11289 -0.00011 0.00000 -0.00042 -0.00043 3.11246 D19 -1.45123 -0.00020 0.00000 -0.05585 -0.05585 -1.50708 D20 0.73398 -0.00007 0.00000 -0.05606 -0.05606 0.67792 D21 2.77616 -0.00033 0.00000 -0.05859 -0.05859 2.71757 D22 3.01006 0.00004 0.00000 0.01610 0.01609 3.02615 D23 -1.19496 -0.00004 0.00000 0.01496 0.01495 -1.18001 D24 0.86522 -0.00004 0.00000 0.01472 0.01471 0.87993 D25 -0.75036 0.00006 0.00000 -0.00083 -0.00082 -0.75118 D26 1.32780 -0.00003 0.00000 -0.00197 -0.00196 1.32584 D27 -2.89520 -0.00003 0.00000 -0.00221 -0.00220 -2.89740 D28 0.91681 0.00007 0.00000 0.01309 0.01309 0.92990 D29 2.99497 -0.00002 0.00000 0.01195 0.01195 3.00692 D30 -1.22804 -0.00002 0.00000 0.01171 0.01171 -1.21633 D31 2.01968 -0.00007 0.00000 0.03212 0.03212 2.05180 D32 -2.12910 0.00013 0.00000 0.03458 0.03458 -2.09451 D33 -0.09447 -0.00028 0.00000 0.03207 0.03207 -0.06240 D34 1.06750 -0.00009 0.00000 -0.02934 -0.02934 1.03816 D35 -3.11572 -0.00009 0.00000 -0.02974 -0.02974 3.13772 D36 -1.01463 -0.00013 0.00000 -0.03013 -0.03013 -1.04476 D37 -1.10794 -0.00002 0.00000 -0.03105 -0.03105 -1.13899 D38 0.99203 -0.00002 0.00000 -0.03146 -0.03146 0.96057 D39 3.09312 -0.00006 0.00000 -0.03184 -0.03185 3.06127 D40 -3.06056 -0.00004 0.00000 -0.02883 -0.02883 -3.08939 D41 -0.96060 -0.00004 0.00000 -0.02923 -0.02923 -0.98983 D42 1.14049 -0.00008 0.00000 -0.02962 -0.02962 1.11087 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.170699 0.001800 NO RMS Displacement 0.048241 0.001200 NO Predicted change in Energy=-1.217155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056602 -0.014421 0.013463 2 1 0 -0.018447 0.000617 1.106655 3 1 0 0.972358 -0.055885 -0.355054 4 6 0 -0.788788 1.200622 -0.539774 5 6 0 -0.172610 2.486218 -0.355773 6 6 0 -0.878617 3.708959 -0.856408 7 1 0 -0.372285 4.625260 -0.558478 8 1 0 -0.888079 3.660574 -1.951254 9 1 0 -1.914050 3.740936 -0.514607 10 1 0 0.906963 2.510648 -0.456443 11 1 0 -1.846106 1.214079 -0.256081 12 1 0 -0.553044 -0.937298 -0.295383 13 1 0 -0.843491 1.091638 -1.751666 14 8 0 -0.913753 0.847812 -3.237204 15 6 0 0.272508 1.365184 -3.719358 16 6 0 1.184571 0.322779 -4.384885 17 1 0 0.674950 -0.148969 -5.230614 18 1 0 2.110483 0.778947 -4.754989 19 1 0 1.451073 -0.463404 -3.671819 20 1 0 0.100586 2.180005 -4.454444 21 1 0 0.865945 1.845402 -2.905557 22 17 0 -0.016861 2.944767 1.841755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093961 0.000000 3 H 1.093747 1.766771 0.000000 4 C 1.522661 2.178111 2.171305 0.000000 5 C 2.530413 2.888023 2.788054 1.437459 0.000000 6 C 3.911002 4.283142 4.225105 2.529838 1.498057 7 H 4.685446 4.928000 4.874686 3.449923 2.157883 8 H 4.249359 4.847922 4.452095 2.837868 2.106316 9 H 4.222757 4.495752 4.772070 2.778496 2.152244 10 H 2.743217 3.098372 2.569367 2.144453 1.084532 11 H 2.187279 2.582610 3.092951 1.094799 2.104487 12 H 1.092494 1.769517 1.762754 2.164719 3.445119 13 H 2.226711 3.168757 2.562156 1.218011 2.084095 14 O 3.470589 4.515354 3.561021 2.723273 3.396515 15 C 3.993191 5.023654 3.718570 3.356067 3.573311 16 C 4.582540 5.630990 4.053141 4.410173 4.770341 17 H 5.296566 6.376844 4.885509 5.095871 5.605947 18 H 5.297530 6.284665 4.620790 5.133383 5.242175 19 H 4.006991 5.020819 3.375822 4.194719 4.725758 20 H 4.980202 5.974088 4.750178 4.132169 4.119164 21 H 3.581998 4.503690 3.182967 2.958177 2.826772 22 Cl 3.478652 3.034533 3.848173 3.051162 2.250256 6 7 8 9 10 6 C 0.000000 7 H 1.088459 0.000000 8 H 1.095955 1.771013 0.000000 9 H 1.090858 1.777918 1.767209 0.000000 10 H 2.187285 2.473554 2.603645 3.078165 0.000000 11 H 2.742418 3.728237 3.126782 2.540956 3.049693 12 H 4.691317 5.571710 4.898427 4.877117 3.747785 13 H 2.766421 3.759284 2.577063 3.113710 2.599092 14 O 3.722309 4.662389 3.092888 4.096742 3.716539 15 C 3.874900 4.586395 3.121214 4.549249 3.515855 16 C 5.307835 5.964607 4.621614 6.021985 4.505163 17 H 6.035798 6.761569 5.264018 6.638900 5.469927 18 H 5.720020 6.210392 5.015584 6.553708 4.787980 19 H 5.546405 6.237951 5.043726 6.242477 4.413580 20 H 4.030186 4.624006 3.071727 4.692290 4.091893 21 H 3.273431 3.843124 2.698545 4.127719 2.538188 22 Cl 2.933717 2.951525 3.957059 3.128202 2.514681 11 12 13 14 15 11 H 0.000000 12 H 2.510374 0.000000 13 H 1.804717 2.514300 0.000000 14 O 3.144921 3.459919 1.507054 0.000000 15 C 4.062715 4.207917 2.278617 1.381073 0.000000 16 C 5.198696 4.618563 3.411454 2.448631 1.536682 17 H 5.741045 5.146449 3.993475 2.737011 2.176812 18 H 6.007006 5.470646 4.224180 3.384438 2.189602 19 H 5.035138 3.954919 3.371968 2.738719 2.176007 20 H 4.727460 5.238569 3.062815 2.070095 1.110785 21 H 3.843633 4.070622 2.195859 2.067003 1.115817 22 Cl 3.277550 4.463774 4.126751 5.567536 5.788333 16 17 18 19 20 16 C 0.000000 17 H 1.094311 0.000000 18 H 1.096532 1.774262 0.000000 19 H 1.094335 1.769485 1.775251 0.000000 20 H 2.151546 2.521201 2.468396 3.069842 0.000000 21 H 2.146699 3.069183 2.471154 2.502023 1.759769 22 Cl 6.862164 7.750368 7.261777 6.646048 6.343562 21 22 21 H 0.000000 22 Cl 4.952264 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.322806 2.028710 0.242324 2 1 0 -1.331019 2.445834 0.163177 3 1 0 0.144408 2.097628 -0.744207 4 6 0 -0.347825 0.589203 0.737996 5 6 0 -0.930995 -0.399575 -0.127174 6 6 0 -1.004479 -1.821203 0.339462 7 1 0 -1.566395 -2.449836 -0.348878 8 1 0 0.020865 -2.203897 0.397181 9 1 0 -1.444247 -1.892992 1.335164 10 1 0 -0.729577 -0.277818 -1.185860 11 1 0 -0.729541 0.507930 1.760872 12 1 0 0.252703 2.660741 0.922670 13 1 0 0.803043 0.208311 0.856207 14 8 0 2.254671 -0.159270 1.026124 15 6 0 2.634631 -0.614045 -0.221342 16 6 0 3.737092 0.226538 -0.884210 17 1 0 4.636812 0.239288 -0.261427 18 1 0 4.008340 -0.173428 -1.868503 19 1 0 3.403636 1.260652 -1.014533 20 1 0 2.987977 -1.666620 -0.188558 21 1 0 1.770295 -0.632656 -0.926768 22 17 0 -3.109317 0.064310 -0.448698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5921152 0.6158083 0.5600029 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6144258604 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.89D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999808 0.019293 0.000855 -0.003417 Ang= 2.25 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8978700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1247 951. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1162 128. Error on total polarization charges = 0.02464 SCF Done: E(RB3LYP) = -772.720283075 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000156212 -0.000015452 -0.000024268 2 1 -0.000193042 -0.000093649 -0.000040778 3 1 0.000046704 0.000080828 0.000138780 4 6 -0.000373610 -0.000443401 -0.001250917 5 6 0.000519561 0.000837551 0.001125397 6 6 -0.000026661 0.000097737 -0.000169832 7 1 0.000009018 0.000016437 0.000037979 8 1 -0.000044713 0.000021323 -0.000074809 9 1 0.000043649 0.000009557 -0.000009859 10 1 0.000033634 -0.000053554 -0.000138191 11 1 0.000039963 0.000091280 0.000293517 12 1 0.000134977 0.000064326 -0.000060407 13 1 0.000237310 -0.000761059 0.001640356 14 8 0.000117617 0.000265827 -0.001083059 15 6 -0.000098102 -0.000134458 -0.000006085 16 6 -0.000278857 0.000159749 0.000342284 17 1 -0.000044942 0.000058484 -0.000029816 18 1 0.000079345 -0.000027104 -0.000003243 19 1 0.000006860 -0.000020901 -0.000112486 20 1 0.000021808 0.000007052 -0.000024478 21 1 -0.000037116 0.000051693 -0.000022208 22 17 -0.000037191 -0.000212265 -0.000527876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640356 RMS 0.000381888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194144 RMS 0.000211490 Search for a saddle point. Step number 17 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00244 0.00275 0.00698 0.00885 0.01757 Eigenvalues --- 0.01904 0.03235 0.03507 0.04963 0.05518 Eigenvalues --- 0.05614 0.05638 0.05805 0.06054 0.06131 Eigenvalues --- 0.06920 0.06926 0.07279 0.07358 0.07954 Eigenvalues --- 0.10671 0.12306 0.12686 0.13056 0.14151 Eigenvalues --- 0.15725 0.15842 0.15992 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16778 Eigenvalues --- 0.17541 0.17753 0.21955 0.22663 0.22901 Eigenvalues --- 0.24893 0.30123 0.32028 0.32572 0.34102 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34739 0.34807 0.34813 0.34847 0.34991 Eigenvalues --- 0.35466 0.39895 0.41839 0.48512 0.51543 Eigenvectors required to have negative eigenvalues: R10 D4 D7 D1 D21 1 0.27863 0.25768 0.25437 0.25303 0.25295 D20 D19 D6 D9 D3 1 0.25218 0.24974 0.24083 0.23752 0.23618 RFO step: Lambda0=3.381427014D-05 Lambda=-3.21942303D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01916713 RMS(Int)= 0.00019433 Iteration 2 RMS(Cart)= 0.00024062 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06729 -0.00004 0.00000 -0.00005 -0.00005 2.06724 R2 2.06688 0.00000 0.00000 0.00001 0.00001 2.06689 R3 2.87741 -0.00010 0.00000 -0.00068 -0.00068 2.87673 R4 2.06451 -0.00012 0.00000 -0.00020 -0.00020 2.06432 R5 2.71640 0.00087 0.00000 -0.00303 -0.00303 2.71338 R6 2.06887 0.00004 0.00000 0.00003 0.00003 2.06890 R7 2.30171 -0.00068 0.00000 0.00697 0.00697 2.30867 R8 2.83092 0.00024 0.00000 -0.00037 -0.00037 2.83055 R9 2.04947 0.00004 0.00000 0.00001 0.00001 2.04948 R10 4.25237 -0.00057 0.00000 0.02423 0.02423 4.27660 R11 2.05689 0.00002 0.00000 -0.00006 -0.00006 2.05683 R12 2.07105 0.00009 0.00000 0.00020 0.00020 2.07125 R13 2.06142 -0.00003 0.00000 -0.00005 -0.00005 2.06137 R14 2.84792 0.00087 0.00000 -0.01739 -0.01739 2.83053 R15 2.60985 -0.00034 0.00000 -0.00028 -0.00028 2.60957 R16 2.90391 -0.00032 0.00000 0.00051 0.00051 2.90442 R17 2.09908 0.00001 0.00000 -0.00060 -0.00060 2.09848 R18 2.10859 -0.00002 0.00000 -0.00080 -0.00080 2.10779 R19 2.06795 0.00002 0.00000 -0.00014 -0.00014 2.06781 R20 2.07214 0.00006 0.00000 -0.00009 -0.00009 2.07206 R21 2.06799 -0.00005 0.00000 -0.00019 -0.00019 2.06781 A1 1.88011 0.00001 0.00000 -0.00035 -0.00035 1.87976 A2 1.94860 -0.00006 0.00000 -0.00066 -0.00066 1.94794 A3 1.88595 -0.00003 0.00000 -0.00027 -0.00027 1.88568 A4 1.93929 0.00001 0.00000 -0.00003 -0.00003 1.93925 A5 1.87572 -0.00001 0.00000 0.00034 0.00034 1.87606 A6 1.93142 0.00008 0.00000 0.00097 0.00097 1.93239 A7 2.04996 -0.00008 0.00000 0.00120 0.00120 2.05116 A8 1.96065 -0.00009 0.00000 0.00032 0.00032 1.96097 A9 1.88778 0.00009 0.00000 0.00074 0.00074 1.88853 A10 1.94961 0.00007 0.00000 0.00136 0.00136 1.95097 A11 1.79942 0.00001 0.00000 -0.00101 -0.00101 1.79841 A12 1.78805 0.00002 0.00000 -0.00351 -0.00350 1.78455 A13 2.07738 -0.00007 0.00000 0.00198 0.00197 2.07935 A14 2.02079 0.00000 0.00000 0.00135 0.00133 2.02213 A15 1.91444 -0.00008 0.00000 -0.00108 -0.00108 1.91336 A16 2.00393 0.00001 0.00000 0.00128 0.00127 2.00520 A17 1.76466 0.00016 0.00000 -0.00190 -0.00190 1.76276 A18 1.58796 0.00003 0.00000 -0.00467 -0.00467 1.58329 A19 1.95672 0.00001 0.00000 0.00020 0.00020 1.95692 A20 1.87747 0.00006 0.00000 -0.00049 -0.00049 1.87698 A21 1.94609 -0.00001 0.00000 0.00038 0.00038 1.94647 A22 1.89085 -0.00001 0.00000 -0.00008 -0.00008 1.89077 A23 1.90827 -0.00001 0.00000 0.00017 0.00017 1.90844 A24 1.88191 -0.00004 0.00000 -0.00021 -0.00021 1.88169 A25 1.81675 -0.00017 0.00000 -0.00066 -0.00066 1.81608 A26 1.98984 -0.00022 0.00000 -0.00066 -0.00066 1.98917 A27 1.95292 0.00010 0.00000 -0.00034 -0.00034 1.95258 A28 1.94274 0.00003 0.00000 -0.00047 -0.00047 1.94226 A29 1.87849 0.00003 0.00000 0.00033 0.00033 1.87881 A30 1.86727 0.00010 0.00000 0.00052 0.00052 1.86779 A31 1.82272 -0.00003 0.00000 0.00081 0.00081 1.82352 A32 1.92915 -0.00011 0.00000 -0.00116 -0.00116 1.92800 A33 1.94459 0.00007 0.00000 -0.00058 -0.00058 1.94401 A34 1.92802 0.00014 0.00000 0.00046 0.00046 1.92848 A35 1.88780 0.00001 0.00000 0.00052 0.00052 1.88833 A36 1.88314 -0.00002 0.00000 0.00053 0.00053 1.88367 A37 1.88931 -0.00008 0.00000 0.00029 0.00029 1.88960 A38 3.21446 -0.00119 0.00000 -0.00430 -0.00430 3.21017 A39 3.14473 0.00030 0.00000 -0.00033 -0.00033 3.14440 D1 1.16548 0.00008 0.00000 0.03420 0.03420 1.19967 D2 -1.13152 0.00014 0.00000 0.03058 0.03058 -1.10095 D3 -3.09217 0.00011 0.00000 0.03419 0.03419 -3.05798 D4 -0.93390 0.00009 0.00000 0.03512 0.03512 -0.89878 D5 3.05228 0.00016 0.00000 0.03150 0.03150 3.08378 D6 1.09164 0.00013 0.00000 0.03511 0.03511 1.12675 D7 -3.01629 0.00005 0.00000 0.03407 0.03407 -2.98222 D8 0.96989 0.00012 0.00000 0.03045 0.03046 1.00035 D9 -0.99075 0.00008 0.00000 0.03407 0.03407 -0.95668 D10 -3.11564 0.00001 0.00000 -0.00008 -0.00008 -3.11572 D11 0.66760 0.00010 0.00000 -0.00773 -0.00773 0.65987 D12 -1.09751 0.00011 0.00000 -0.00213 -0.00213 -1.09964 D13 -0.81364 -0.00013 0.00000 0.00305 0.00305 -0.81059 D14 2.96961 -0.00004 0.00000 -0.00461 -0.00461 2.96500 D15 1.20449 -0.00003 0.00000 0.00100 0.00100 1.20549 D16 1.09433 -0.00007 0.00000 -0.00094 -0.00094 1.09339 D17 -1.40561 0.00001 0.00000 -0.00860 -0.00860 -1.41421 D18 3.11246 0.00002 0.00000 -0.00299 -0.00299 3.10947 D19 -1.50708 -0.00000 0.00000 0.01881 0.01881 -1.48827 D20 0.67792 0.00004 0.00000 0.02002 0.02001 0.69794 D21 2.71757 -0.00014 0.00000 0.01882 0.01882 2.73640 D22 3.02615 0.00001 0.00000 -0.01128 -0.01128 3.01488 D23 -1.18001 0.00004 0.00000 -0.01157 -0.01157 -1.19159 D24 0.87993 0.00003 0.00000 -0.01192 -0.01192 0.86801 D25 -0.75118 -0.00008 0.00000 -0.00367 -0.00367 -0.75485 D26 1.32584 -0.00005 0.00000 -0.00397 -0.00397 1.32187 D27 -2.89740 -0.00006 0.00000 -0.00431 -0.00431 -2.90172 D28 0.92990 0.00003 0.00000 -0.00956 -0.00956 0.92034 D29 3.00692 0.00006 0.00000 -0.00985 -0.00985 2.99706 D30 -1.21633 0.00005 0.00000 -0.01020 -0.01020 -1.22653 D31 2.05180 -0.00002 0.00000 -0.02427 -0.02427 2.02753 D32 -2.09451 -0.00006 0.00000 -0.02461 -0.02461 -2.11912 D33 -0.06240 -0.00002 0.00000 -0.02412 -0.02412 -0.08651 D34 1.03816 0.00003 0.00000 0.00025 0.00025 1.03841 D35 3.13772 0.00001 0.00000 -0.00026 -0.00026 3.13747 D36 -1.04476 0.00004 0.00000 0.00003 0.00003 -1.04473 D37 -1.13899 0.00003 0.00000 0.00090 0.00090 -1.13809 D38 0.96057 0.00001 0.00000 0.00040 0.00040 0.96097 D39 3.06127 0.00004 0.00000 0.00069 0.00069 3.06196 D40 -3.08939 0.00001 0.00000 -0.00041 -0.00041 -3.08981 D41 -0.98983 -0.00002 0.00000 -0.00092 -0.00092 -0.99075 D42 1.11087 0.00002 0.00000 -0.00063 -0.00063 1.11024 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.084055 0.001800 NO RMS Displacement 0.019203 0.001200 NO Predicted change in Energy= 1.023008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046706 -0.013546 -0.002005 2 1 0 -0.032911 -0.020063 1.091824 3 1 0 0.990775 -0.032187 -0.347808 4 6 0 -0.784265 1.201912 -0.546129 5 6 0 -0.171817 2.487364 -0.361182 6 6 0 -0.882079 3.711137 -0.852607 7 1 0 -0.381814 4.627158 -0.543885 8 1 0 -0.886490 3.673072 -1.947998 9 1 0 -1.919199 3.734509 -0.515340 10 1 0 0.907831 2.515581 -0.460084 11 1 0 -1.840958 1.210383 -0.259870 12 1 0 -0.522037 -0.937249 -0.339863 13 1 0 -0.845932 1.098269 -1.761859 14 8 0 -0.923879 0.869193 -3.240036 15 6 0 0.269677 1.370723 -3.720496 16 6 0 1.176982 0.311747 -4.366704 17 1 0 0.667870 -0.165374 -5.209626 18 1 0 2.108954 0.755612 -4.736424 19 1 0 1.432069 -0.467732 -3.642344 20 1 0 0.109066 2.177155 -4.466827 21 1 0 0.861079 1.855782 -2.908668 22 17 0 -0.009511 2.941024 1.850012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093935 0.000000 3 H 1.093753 1.766528 0.000000 4 C 1.522301 2.177302 2.170967 0.000000 5 C 2.529667 2.901330 2.774876 1.435858 0.000000 6 C 3.910835 4.292290 4.216026 2.529764 1.497861 7 H 4.684236 4.939022 4.861269 3.448809 2.157822 8 H 4.252444 4.858844 4.451255 2.842942 2.105859 9 H 4.221097 4.498652 4.762774 2.775441 2.152319 10 H 2.741799 3.118158 2.551589 2.143903 1.084536 11 H 2.187199 2.571013 3.093611 1.094813 2.104038 12 H 1.092389 1.769238 1.762896 2.165021 3.442540 13 H 2.229794 3.170990 2.578947 1.221697 2.084686 14 O 3.468935 4.511054 3.583765 2.717964 3.387016 15 C 3.980387 5.018393 3.723327 3.349014 3.567463 16 C 4.544648 5.600845 4.037882 4.385849 4.753606 17 H 5.258611 6.341962 4.874349 5.072116 5.590125 18 H 5.258631 6.257614 4.596836 5.111601 5.229113 19 H 3.955393 4.975834 3.352373 4.157691 4.697985 20 H 4.975749 5.978840 4.756566 4.137755 4.126917 21 H 3.573116 4.507988 3.184220 2.952337 2.820542 22 Cl 3.487238 3.056703 3.830270 3.060433 2.263080 6 7 8 9 10 6 C 0.000000 7 H 1.088425 0.000000 8 H 1.096060 1.771019 0.000000 9 H 1.090832 1.777973 1.767136 0.000000 10 H 2.187968 2.475674 2.602549 3.079113 0.000000 11 H 2.743092 3.726139 3.134585 2.538227 3.049503 12 H 4.690418 5.569911 4.896323 4.879362 3.739119 13 H 2.766789 3.761905 2.581842 3.107326 2.603667 14 O 3.711901 4.656755 3.087475 4.077336 3.714013 15 C 3.876708 4.595614 3.127185 4.544413 3.514004 16 C 5.305135 5.972149 4.626723 6.011209 4.493440 17 H 6.034342 6.770475 5.271425 6.628599 5.459235 18 H 5.724110 6.226570 5.025891 6.551136 4.777789 19 H 5.531804 6.232858 5.039126 6.218358 4.393377 20 H 4.049451 4.651124 3.094091 4.706746 4.099579 21 H 3.272358 3.849351 2.698041 4.121599 2.536353 22 Cl 2.942550 2.951677 3.966089 3.141881 2.521718 11 12 13 14 15 11 H 0.000000 12 H 2.521562 0.000000 13 H 1.805164 2.504059 0.000000 14 O 3.136692 3.440307 1.497851 0.000000 15 C 4.056652 4.169200 2.270479 1.380924 0.000000 16 C 5.175094 4.545559 3.390578 2.448212 1.536951 17 H 5.717255 5.072106 3.971836 2.735557 2.176157 18 H 5.987333 5.396077 4.206757 3.383807 2.189386 19 H 4.996990 3.865923 3.343332 2.738560 2.176506 20 H 4.736637 5.208612 3.064779 2.069483 1.110468 21 H 3.838447 4.038910 2.191548 2.066213 1.115393 22 Cl 3.286475 4.483217 4.140164 5.571099 5.794338 16 17 18 19 20 16 C 0.000000 17 H 1.094238 0.000000 18 H 1.096485 1.774502 0.000000 19 H 1.094237 1.769687 1.775318 0.000000 20 H 2.151794 2.520209 2.468404 3.070104 0.000000 21 H 2.147023 3.068681 2.471489 2.502604 1.759733 22 Cl 6.853351 7.742547 7.255691 6.622971 6.363962 21 22 21 H 0.000000 22 Cl 4.957894 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.305584 2.021219 0.259015 2 1 0 -1.309052 2.454667 0.215775 3 1 0 0.130517 2.091662 -0.741559 4 6 0 -0.338624 0.578071 0.742370 5 6 0 -0.925376 -0.400389 -0.129424 6 6 0 -1.007156 -1.825624 0.324013 7 1 0 -1.581417 -2.442561 -0.364668 8 1 0 0.015458 -2.217703 0.367410 9 1 0 -1.437130 -1.903593 1.323492 10 1 0 -0.729727 -0.268693 -1.188006 11 1 0 -0.718125 0.490195 1.765539 12 1 0 0.301047 2.638291 0.925749 13 1 0 0.813289 0.188099 0.858827 14 8 0 2.252178 -0.193491 1.024793 15 6 0 2.633999 -0.617028 -0.232895 16 6 0 3.722757 0.252947 -0.880945 17 1 0 4.623572 0.264181 -0.259847 18 1 0 3.996304 -0.122857 -1.874033 19 1 0 3.374965 1.284846 -0.988558 20 1 0 3.001999 -1.664697 -0.222637 21 1 0 1.767621 -0.632608 -0.935212 22 17 0 -3.114520 0.078443 -0.445495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5915791 0.6166137 0.5605420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.5749296238 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.89D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006619 -0.000689 0.000745 Ang= -0.77 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8989083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1274 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1076 124. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720302102 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000086012 -0.000009730 0.000010134 2 1 -0.000083664 -0.000060536 -0.000017310 3 1 0.000015175 0.000026506 0.000064953 4 6 -0.000211884 0.000064205 -0.000389579 5 6 0.000173065 0.000221251 0.000175306 6 6 0.000007511 0.000030450 -0.000022733 7 1 0.000033807 0.000001356 0.000012336 8 1 -0.000000031 -0.000005327 -0.000060371 9 1 0.000037160 0.000015796 0.000025215 10 1 -0.000007362 -0.000010468 0.000000863 11 1 0.000019178 0.000085983 0.000098487 12 1 0.000030334 -0.000013703 -0.000088155 13 1 0.000289538 -0.000664822 0.000537923 14 8 -0.000290935 0.000285436 -0.000269060 15 6 0.000403357 -0.000251349 -0.000209118 16 6 -0.000359299 0.000368607 0.000294792 17 1 0.000040634 -0.000011747 -0.000064913 18 1 0.000082101 -0.000070233 -0.000027952 19 1 -0.000042136 -0.000066356 -0.000071674 20 1 -0.000064238 0.000016999 0.000039236 21 1 0.000017331 0.000130871 0.000050466 22 17 -0.000003630 -0.000083190 -0.000088846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664822 RMS 0.000179015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030255 RMS 0.000129494 Search for a saddle point. Step number 18 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 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00255 0.00325 0.00683 0.00846 0.01756 Eigenvalues --- 0.01894 0.03219 0.03507 0.04963 0.05519 Eigenvalues --- 0.05614 0.05638 0.05805 0.06054 0.06131 Eigenvalues --- 0.06920 0.06926 0.07270 0.07356 0.07952 Eigenvalues --- 0.10659 0.12306 0.12688 0.13046 0.14152 Eigenvalues --- 0.15725 0.15842 0.15988 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16754 Eigenvalues --- 0.17540 0.17752 0.21954 0.22655 0.22902 Eigenvalues --- 0.24873 0.30123 0.32025 0.32571 0.34102 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34738 0.34807 0.34812 0.34846 0.34991 Eigenvalues --- 0.35466 0.39902 0.41804 0.48514 0.51391 Eigenvectors required to have negative eigenvalues: R10 D4 D7 D1 D20 1 0.27164 0.25747 0.25409 0.25187 0.25131 D19 D21 D6 D9 D3 1 0.24789 0.24782 0.23953 0.23615 0.23393 RFO step: Lambda0=8.557467496D-07 Lambda=-7.66487810D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871408 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06724 -0.00001 0.00000 -0.00004 -0.00004 2.06720 R2 2.06689 0.00001 0.00000 0.00006 0.00006 2.06695 R3 2.87673 -0.00001 0.00000 -0.00001 -0.00001 2.87673 R4 2.06432 0.00000 0.00000 -0.00002 -0.00002 2.06430 R5 2.71338 0.00022 0.00000 0.00140 0.00140 2.71478 R6 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 R7 2.30867 -0.00028 0.00000 -0.00312 -0.00312 2.30556 R8 2.83055 0.00006 0.00000 0.00027 0.00027 2.83082 R9 2.04948 -0.00002 0.00000 -0.00003 -0.00003 2.04945 R10 4.27660 -0.00011 0.00000 -0.00743 -0.00743 4.26917 R11 2.05683 0.00000 0.00000 0.00003 0.00003 2.05685 R12 2.07125 0.00008 0.00000 0.00013 0.00013 2.07138 R13 2.06137 -0.00001 0.00000 -0.00004 -0.00004 2.06133 R14 2.83053 0.00019 0.00000 0.00701 0.00701 2.83754 R15 2.60957 0.00009 0.00000 -0.00011 -0.00011 2.60946 R16 2.90442 -0.00035 0.00000 -0.00070 -0.00070 2.90371 R17 2.09848 -0.00001 0.00000 0.00009 0.00009 2.09857 R18 2.10779 0.00010 0.00000 0.00029 0.00029 2.10808 R19 2.06781 0.00003 0.00000 0.00007 0.00007 2.06788 R20 2.07206 0.00005 0.00000 0.00017 0.00017 2.07223 R21 2.06781 -0.00000 0.00000 0.00002 0.00002 2.06783 A1 1.87976 -0.00001 0.00000 -0.00015 -0.00015 1.87961 A2 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A3 1.88568 -0.00000 0.00000 0.00017 0.00017 1.88585 A4 1.93925 -0.00001 0.00000 -0.00013 -0.00013 1.93913 A5 1.87606 -0.00001 0.00000 -0.00003 -0.00003 1.87603 A6 1.93239 0.00002 0.00000 0.00010 0.00010 1.93250 A7 2.05116 0.00003 0.00000 0.00015 0.00015 2.05131 A8 1.96097 -0.00005 0.00000 -0.00024 -0.00024 1.96073 A9 1.88853 0.00008 0.00000 0.00139 0.00139 1.88992 A10 1.95097 0.00002 0.00000 -0.00123 -0.00123 1.94974 A11 1.79841 -0.00010 0.00000 -0.00075 -0.00075 1.79767 A12 1.78455 0.00002 0.00000 0.00094 0.00094 1.78549 A13 2.07935 -0.00009 0.00000 -0.00139 -0.00139 2.07796 A14 2.02213 0.00005 0.00000 -0.00023 -0.00023 2.02190 A15 1.91336 -0.00003 0.00000 0.00029 0.00029 1.91365 A16 2.00520 0.00001 0.00000 -0.00040 -0.00040 2.00480 A17 1.76276 0.00009 0.00000 0.00143 0.00143 1.76420 A18 1.58329 -0.00001 0.00000 0.00172 0.00173 1.58501 A19 1.95692 0.00002 0.00000 0.00034 0.00034 1.95726 A20 1.87698 -0.00000 0.00000 -0.00050 -0.00050 1.87647 A21 1.94647 -0.00001 0.00000 -0.00016 -0.00016 1.94632 A22 1.89077 0.00000 0.00000 0.00029 0.00029 1.89106 A23 1.90844 -0.00000 0.00000 0.00005 0.00005 1.90848 A24 1.88169 0.00000 0.00000 -0.00003 -0.00003 1.88166 A25 1.81608 -0.00017 0.00000 -0.00139 -0.00139 1.81469 A26 1.98917 -0.00011 0.00000 -0.00060 -0.00060 1.98857 A27 1.95258 -0.00002 0.00000 0.00011 0.00011 1.95268 A28 1.94226 0.00000 0.00000 0.00010 0.00010 1.94236 A29 1.87881 0.00010 0.00000 0.00051 0.00051 1.87932 A30 1.86779 0.00010 0.00000 0.00021 0.00021 1.86801 A31 1.82352 -0.00005 0.00000 -0.00029 -0.00029 1.82324 A32 1.92800 0.00006 0.00000 0.00008 0.00008 1.92808 A33 1.94401 0.00011 0.00000 0.00062 0.00062 1.94463 A34 1.92848 0.00005 0.00000 0.00055 0.00055 1.92903 A35 1.88833 -0.00009 0.00000 -0.00046 -0.00046 1.88786 A36 1.88367 -0.00007 0.00000 -0.00055 -0.00055 1.88312 A37 1.88960 -0.00007 0.00000 -0.00030 -0.00030 1.88931 A38 3.21017 -0.00103 0.00000 -0.00285 -0.00285 3.20732 A39 3.14440 0.00031 0.00000 0.00050 0.00050 3.14491 D1 1.19967 0.00007 0.00000 -0.00176 -0.00176 1.19792 D2 -1.10095 0.00005 0.00000 0.00022 0.00022 -1.10073 D3 -3.05798 0.00002 0.00000 -0.00159 -0.00159 -3.05957 D4 -0.89878 0.00008 0.00000 -0.00150 -0.00150 -0.90029 D5 3.08378 0.00007 0.00000 0.00047 0.00047 3.08425 D6 1.12675 0.00003 0.00000 -0.00134 -0.00134 1.12541 D7 -2.98222 0.00008 0.00000 -0.00145 -0.00145 -2.98367 D8 1.00035 0.00007 0.00000 0.00052 0.00052 1.00087 D9 -0.95668 0.00003 0.00000 -0.00128 -0.00128 -0.95797 D10 -3.11572 -0.00002 0.00000 -0.00118 -0.00118 -3.11690 D11 0.65987 0.00002 0.00000 0.00215 0.00215 0.66202 D12 -1.09964 0.00003 0.00000 0.00002 0.00002 -1.09962 D13 -0.81059 -0.00004 0.00000 -0.00270 -0.00270 -0.81329 D14 2.96500 0.00000 0.00000 0.00063 0.00063 2.96563 D15 1.20549 0.00001 0.00000 -0.00150 -0.00150 1.20399 D16 1.09339 -0.00006 0.00000 -0.00248 -0.00248 1.09091 D17 -1.41421 -0.00002 0.00000 0.00085 0.00085 -1.41335 D18 3.10947 -0.00002 0.00000 -0.00128 -0.00127 3.10819 D19 -1.48827 0.00002 0.00000 -0.00903 -0.00902 -1.49730 D20 0.69794 0.00011 0.00000 -0.00841 -0.00841 0.68953 D21 2.73640 -0.00012 0.00000 -0.01021 -0.01021 2.72618 D22 3.01488 0.00001 0.00000 0.00261 0.00261 3.01748 D23 -1.19159 0.00002 0.00000 0.00284 0.00284 -1.18875 D24 0.86801 0.00001 0.00000 0.00241 0.00241 0.87042 D25 -0.75485 -0.00002 0.00000 -0.00063 -0.00063 -0.75548 D26 1.32187 -0.00000 0.00000 -0.00039 -0.00039 1.32148 D27 -2.90172 -0.00001 0.00000 -0.00083 -0.00083 -2.90254 D28 0.92034 0.00002 0.00000 0.00192 0.00192 0.92226 D29 2.99706 0.00003 0.00000 0.00215 0.00215 2.99922 D30 -1.22653 0.00003 0.00000 0.00172 0.00172 -1.22480 D31 2.02753 -0.00001 0.00000 0.00122 0.00122 2.02876 D32 -2.11912 0.00001 0.00000 0.00153 0.00153 -2.11759 D33 -0.08651 -0.00006 0.00000 0.00130 0.00130 -0.08521 D34 1.03841 0.00001 0.00000 -0.00507 -0.00507 1.03334 D35 3.13747 0.00001 0.00000 -0.00519 -0.00519 3.13227 D36 -1.04473 0.00003 0.00000 -0.00479 -0.00479 -1.04952 D37 -1.13809 0.00004 0.00000 -0.00518 -0.00518 -1.14326 D38 0.96097 0.00004 0.00000 -0.00530 -0.00530 0.95567 D39 3.06196 0.00006 0.00000 -0.00489 -0.00489 3.05707 D40 -3.08981 0.00001 0.00000 -0.00518 -0.00518 -3.09498 D41 -0.99075 0.00001 0.00000 -0.00530 -0.00530 -0.99605 D42 1.11024 0.00003 0.00000 -0.00490 -0.00490 1.10534 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.028516 0.001800 NO RMS Displacement 0.008720 0.001200 NO Predicted change in Energy=-3.404440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051290 -0.016958 0.005571 2 1 0 -0.037595 -0.019122 1.099399 3 1 0 0.986236 -0.040156 -0.339920 4 6 0 -0.784797 1.198704 -0.543542 5 6 0 -0.169055 2.483870 -0.361793 6 6 0 -0.876420 3.706604 -0.860371 7 1 0 -0.374380 4.623409 -0.556853 8 1 0 -0.880557 3.661763 -1.955574 9 1 0 -1.913589 3.734027 -0.523631 10 1 0 0.910597 2.509176 -0.461278 11 1 0 -1.841414 1.211696 -0.257110 12 1 0 -0.529362 -0.940507 -0.328789 13 1 0 -0.845846 1.092866 -1.757457 14 8 0 -0.924403 0.864595 -3.239484 15 6 0 0.266259 1.373800 -3.718881 16 6 0 1.178091 0.321110 -4.368095 17 1 0 0.669033 -0.159918 -5.208875 18 1 0 2.105745 0.770702 -4.741999 19 1 0 1.441493 -0.456737 -3.644943 20 1 0 0.101226 2.181768 -4.462653 21 1 0 0.855564 1.859678 -2.905808 22 17 0 -0.008833 2.944103 1.844167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093916 0.000000 3 H 1.093783 1.766441 0.000000 4 C 1.522298 2.177307 2.170897 0.000000 5 C 2.530408 2.901264 2.775947 1.436601 0.000000 6 C 3.910960 4.292477 4.216464 2.529494 1.498007 7 H 4.685479 4.940616 4.862836 3.449235 2.158202 8 H 4.250502 4.857197 4.449658 2.840716 2.105660 9 H 4.221150 4.498856 4.763107 2.775326 2.152320 10 H 2.743088 3.118826 2.553340 2.144403 1.084521 11 H 2.187039 2.570757 3.093476 1.094830 2.103847 12 H 1.092380 1.769324 1.762894 2.165084 3.443439 13 H 2.229640 3.170396 2.578696 1.220048 2.083463 14 O 3.474168 4.515893 3.588396 2.720151 3.387286 15 C 3.988306 5.024777 3.732963 3.349351 3.562554 16 C 4.555724 5.611341 4.048891 4.387517 4.747925 17 H 5.265904 6.349288 4.880746 5.071962 5.584461 18 H 5.273768 6.272134 4.614010 5.115218 5.224544 19 H 3.968382 4.988787 3.362139 4.161194 4.692559 20 H 4.982236 5.983277 4.766247 4.136530 4.120846 21 H 3.580542 4.513237 3.195345 2.950927 2.812734 22 Cl 3.485702 3.055521 3.829647 3.057726 2.259147 6 7 8 9 10 6 C 0.000000 7 H 1.088438 0.000000 8 H 1.096128 1.771270 0.000000 9 H 1.090810 1.777995 1.767155 0.000000 10 H 2.187815 2.475940 2.601847 3.078989 0.000000 11 H 2.742208 3.725831 3.132229 2.537400 3.049378 12 H 4.690274 5.570744 4.893941 4.879069 3.740502 13 H 2.763571 3.758785 2.576760 3.104535 2.602135 14 O 3.706682 4.650560 3.078067 4.072835 3.713529 15 C 3.862482 4.579170 3.107928 4.531229 3.509448 16 C 5.290247 5.953613 4.606327 5.998866 4.485800 17 H 6.020623 6.753535 5.252661 6.616967 5.451797 18 H 5.707877 6.205628 5.004038 6.536893 4.772341 19 H 5.519055 6.216235 5.020750 6.209804 4.383402 20 H 4.032040 4.630668 3.072414 4.688804 4.095519 21 H 3.254953 3.829956 2.676672 4.105625 2.529942 22 Cl 2.940857 2.952726 3.963959 3.139832 2.519839 11 12 13 14 15 11 H 0.000000 12 H 2.521626 0.000000 13 H 1.804527 2.505166 0.000000 14 O 3.139417 3.447695 1.501560 0.000000 15 C 4.056158 4.181119 2.272199 1.380864 0.000000 16 C 5.177910 4.563230 3.392250 2.447370 1.536578 17 H 5.718709 5.085342 3.971978 2.732611 2.175913 18 H 5.990723 5.417421 4.209890 3.383513 2.189567 19 H 5.003854 3.887825 3.346011 2.740033 2.176581 20 H 4.733020 5.218723 3.066062 2.069541 1.110515 21 H 3.835254 4.049702 2.191234 2.066352 1.115547 22 Cl 3.282522 4.481393 4.135137 5.568314 5.786970 16 17 18 19 20 16 C 0.000000 17 H 1.094275 0.000000 18 H 1.096576 1.774307 0.000000 19 H 1.094246 1.769372 1.775210 0.000000 20 H 2.151889 2.522448 2.467232 3.070288 0.000000 21 H 2.146974 3.068823 2.473948 2.501082 1.759696 22 Cl 6.846976 7.735621 7.250703 6.618118 6.353679 21 22 21 H 0.000000 22 Cl 4.948275 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.315062 2.028165 0.251122 2 1 0 -1.320684 2.456189 0.204514 3 1 0 0.122175 2.096916 -0.749108 4 6 0 -0.341360 0.586718 0.739929 5 6 0 -0.923735 -0.398435 -0.128480 6 6 0 -0.996462 -1.822135 0.331753 7 1 0 -1.565446 -2.446588 -0.354551 8 1 0 0.029009 -2.206471 0.378562 9 1 0 -1.427177 -1.898038 1.331047 10 1 0 -0.726827 -0.270932 -1.187327 11 1 0 -0.722392 0.500988 1.762728 12 1 0 0.287407 2.650972 0.916280 13 1 0 0.810247 0.201655 0.858442 14 8 0 2.252799 -0.179496 1.027118 15 6 0 2.630709 -0.617730 -0.226645 16 6 0 3.719215 0.243260 -0.886132 17 1 0 4.619634 0.263933 -0.264636 18 1 0 3.994260 -0.146182 -1.873635 19 1 0 3.371577 1.273544 -1.008758 20 1 0 2.996539 -1.666051 -0.205767 21 1 0 1.762532 -0.639482 -0.926817 22 17 0 -3.111357 0.067438 -0.446306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5874061 0.6176657 0.5614116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.7233725221 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003419 -0.000004 -0.000806 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1452 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1318 367. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720299642 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000013519 0.000053187 0.000015242 2 1 -0.000098964 -0.000078180 -0.000010551 3 1 0.000006161 0.000019627 0.000061262 4 6 -0.000318231 0.000029318 -0.000639857 5 6 0.000254618 0.000392669 0.000484380 6 6 0.000017329 0.000006015 -0.000085842 7 1 0.000044140 -0.000008207 0.000023546 8 1 -0.000017081 0.000018687 0.000007342 9 1 0.000024543 0.000024594 0.000036020 10 1 0.000008769 -0.000028313 -0.000013619 11 1 0.000014791 0.000040208 0.000121976 12 1 0.000017612 -0.000005439 -0.000073192 13 1 0.000255605 -0.000676406 0.000903178 14 8 -0.000213228 0.000327958 -0.000448595 15 6 0.000165429 -0.000314079 -0.000101903 16 6 -0.000167311 0.000266088 0.000136986 17 1 0.000009855 0.000039109 -0.000067754 18 1 0.000069164 -0.000057248 0.000018912 19 1 -0.000049085 -0.000034518 -0.000055033 20 1 -0.000034251 0.000019575 -0.000013221 21 1 0.000050568 0.000095237 -0.000002006 22 17 -0.000026915 -0.000129882 -0.000297271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903178 RMS 0.000217178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962766 RMS 0.000133636 Search for a saddle point. Step number 19 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 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00774 0.00318 0.00596 0.00796 0.01760 Eigenvalues --- 0.01883 0.03164 0.03516 0.04959 0.05520 Eigenvalues --- 0.05614 0.05638 0.05803 0.06055 0.06129 Eigenvalues --- 0.06920 0.06922 0.07228 0.07332 0.07970 Eigenvalues --- 0.10574 0.12316 0.12685 0.13040 0.14152 Eigenvalues --- 0.15726 0.15842 0.15986 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16018 0.16717 Eigenvalues --- 0.17537 0.17759 0.21951 0.22559 0.22902 Eigenvalues --- 0.24797 0.30123 0.32018 0.32567 0.34102 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34738 0.34806 0.34812 0.34844 0.34991 Eigenvalues --- 0.35466 0.39886 0.41752 0.48513 0.50538 Eigenvectors required to have negative eigenvalues: R10 R14 D21 D19 D20 1 -0.38532 0.34930 -0.31810 -0.30110 -0.29405 D4 D7 D1 D33 D32 1 -0.16560 -0.16418 -0.16131 0.14422 0.14316 RFO step: Lambda0=1.574971358D-05 Lambda=-2.09516255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015175 RMS(Int)= 0.00007682 Iteration 2 RMS(Cart)= 0.00009028 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06720 0.00000 0.00000 0.00002 0.00002 2.06722 R2 2.06695 0.00000 0.00000 0.00004 0.00004 2.06699 R3 2.87673 -0.00002 0.00000 -0.00035 -0.00035 2.87638 R4 2.06430 -0.00000 0.00000 0.00007 0.00007 2.06437 R5 2.71478 0.00036 0.00000 -0.00168 -0.00168 2.71310 R6 2.06893 0.00001 0.00000 0.00001 0.00001 2.06894 R7 2.30556 -0.00037 0.00000 0.00300 0.00300 2.30856 R8 2.83082 0.00006 0.00000 -0.00043 -0.00043 2.83039 R9 2.04945 0.00000 0.00000 -0.00009 -0.00009 2.04936 R10 4.26917 -0.00032 0.00000 0.01199 0.01199 4.28116 R11 2.05685 0.00000 0.00000 -0.00005 -0.00005 2.05680 R12 2.07138 0.00001 0.00000 0.00007 0.00007 2.07145 R13 2.06133 0.00001 0.00000 0.00002 0.00002 2.06135 R14 2.83754 0.00047 0.00000 -0.00795 -0.00795 2.82959 R15 2.60946 0.00006 0.00000 0.00030 0.00030 2.60976 R16 2.90371 -0.00022 0.00000 -0.00023 -0.00023 2.90348 R17 2.09857 0.00002 0.00000 -0.00032 -0.00032 2.09825 R18 2.10808 0.00006 0.00000 -0.00010 -0.00010 2.10798 R19 2.06788 0.00002 0.00000 -0.00001 -0.00001 2.06787 R20 2.07223 0.00003 0.00000 0.00004 0.00004 2.07227 R21 2.06783 -0.00001 0.00000 -0.00006 -0.00006 2.06777 A1 1.87961 -0.00001 0.00000 -0.00035 -0.00035 1.87925 A2 1.94797 0.00001 0.00000 -0.00003 -0.00003 1.94795 A3 1.88585 -0.00001 0.00000 0.00001 0.00001 1.88586 A4 1.93913 0.00001 0.00000 -0.00015 -0.00015 1.93898 A5 1.87603 -0.00000 0.00000 0.00009 0.00009 1.87612 A6 1.93250 0.00000 0.00000 0.00042 0.00042 1.93291 A7 2.05131 -0.00008 0.00000 0.00086 0.00086 2.05217 A8 1.96073 -0.00003 0.00000 0.00047 0.00047 1.96121 A9 1.88992 0.00003 0.00000 0.00126 0.00126 1.89118 A10 1.94974 0.00006 0.00000 0.00021 0.00021 1.94994 A11 1.79767 0.00004 0.00000 -0.00130 -0.00131 1.79636 A12 1.78549 0.00000 0.00000 -0.00204 -0.00204 1.78344 A13 2.07796 -0.00002 0.00000 0.00042 0.00042 2.07838 A14 2.02190 0.00000 0.00000 0.00097 0.00096 2.02286 A15 1.91365 -0.00004 0.00000 -0.00065 -0.00065 1.91300 A16 2.00480 0.00001 0.00000 0.00079 0.00079 2.00559 A17 1.76420 0.00006 0.00000 -0.00067 -0.00067 1.76353 A18 1.58501 0.00001 0.00000 -0.00223 -0.00223 1.58278 A19 1.95726 -0.00002 0.00000 0.00020 0.00020 1.95746 A20 1.87647 0.00004 0.00000 -0.00082 -0.00082 1.87565 A21 1.94632 -0.00001 0.00000 0.00019 0.00019 1.94650 A22 1.89106 -0.00000 0.00000 0.00021 0.00021 1.89127 A23 1.90848 0.00000 0.00000 0.00021 0.00021 1.90869 A24 1.88166 -0.00001 0.00000 -0.00001 -0.00001 1.88165 A25 1.81469 0.00004 0.00000 -0.00054 -0.00054 1.81415 A26 1.98857 0.00006 0.00000 0.00006 0.00006 1.98864 A27 1.95268 -0.00003 0.00000 -0.00066 -0.00066 1.95202 A28 1.94236 -0.00001 0.00000 -0.00020 -0.00020 1.94217 A29 1.87932 -0.00002 0.00000 0.00040 0.00040 1.87973 A30 1.86801 0.00001 0.00000 0.00026 0.00026 1.86827 A31 1.82324 -0.00002 0.00000 0.00019 0.00019 1.82343 A32 1.92808 -0.00000 0.00000 -0.00039 -0.00039 1.92768 A33 1.94463 0.00009 0.00000 0.00030 0.00030 1.94492 A34 1.92903 0.00002 0.00000 0.00028 0.00028 1.92931 A35 1.88786 -0.00004 0.00000 -0.00013 -0.00013 1.88774 A36 1.88312 -0.00002 0.00000 -0.00007 -0.00007 1.88305 A37 1.88931 -0.00005 0.00000 -0.00000 -0.00000 1.88930 A38 3.20732 -0.00096 0.00000 -0.00568 -0.00568 3.20164 A39 3.14491 0.00037 0.00000 0.00062 0.00062 3.14553 D1 1.19792 0.00004 0.00000 0.02286 0.02286 1.22078 D2 -1.10073 0.00007 0.00000 0.02117 0.02117 -1.07956 D3 -3.05957 0.00006 0.00000 0.02265 0.02265 -3.03692 D4 -0.90029 0.00004 0.00000 0.02343 0.02343 -0.87686 D5 3.08425 0.00006 0.00000 0.02174 0.02174 3.10599 D6 1.12541 0.00006 0.00000 0.02322 0.02322 1.14863 D7 -2.98367 0.00004 0.00000 0.02314 0.02314 -2.96052 D8 1.00087 0.00006 0.00000 0.02145 0.02145 1.02232 D9 -0.95797 0.00005 0.00000 0.02293 0.02293 -0.93504 D10 -3.11690 0.00001 0.00000 -0.00124 -0.00123 -3.11814 D11 0.66202 0.00003 0.00000 -0.00496 -0.00496 0.65706 D12 -1.09962 0.00004 0.00000 -0.00235 -0.00235 -1.10197 D13 -0.81329 -0.00005 0.00000 0.00056 0.00057 -0.81272 D14 2.96563 -0.00003 0.00000 -0.00316 -0.00316 2.96247 D15 1.20399 -0.00002 0.00000 -0.00055 -0.00055 1.20344 D16 1.09091 -0.00001 0.00000 -0.00234 -0.00234 1.08857 D17 -1.41335 0.00001 0.00000 -0.00607 -0.00607 -1.41943 D18 3.10819 0.00002 0.00000 -0.00346 -0.00346 3.10473 D19 -1.49730 0.00006 0.00000 0.00887 0.00887 -1.48842 D20 0.68953 0.00009 0.00000 0.00998 0.00997 0.69950 D21 2.72618 -0.00006 0.00000 0.00772 0.00773 2.73391 D22 3.01748 0.00000 0.00000 -0.00456 -0.00456 3.01292 D23 -1.18875 0.00001 0.00000 -0.00471 -0.00471 -1.19346 D24 0.87042 0.00002 0.00000 -0.00512 -0.00512 0.86530 D25 -0.75548 -0.00002 0.00000 -0.00080 -0.00080 -0.75628 D26 1.32148 -0.00001 0.00000 -0.00095 -0.00095 1.32053 D27 -2.90254 -0.00000 0.00000 -0.00136 -0.00136 -2.90390 D28 0.92226 0.00002 0.00000 -0.00346 -0.00346 0.91880 D29 2.99922 0.00004 0.00000 -0.00361 -0.00361 2.99561 D30 -1.22480 0.00004 0.00000 -0.00402 -0.00402 -1.22882 D31 2.02876 0.00003 0.00000 -0.01491 -0.01491 2.01385 D32 -2.11759 0.00003 0.00000 -0.01484 -0.01484 -2.13243 D33 -0.08521 -0.00002 0.00000 -0.01515 -0.01515 -0.10036 D34 1.03334 0.00002 0.00000 -0.00476 -0.00476 1.02858 D35 3.13227 0.00002 0.00000 -0.00499 -0.00499 3.12728 D36 -1.04952 0.00003 0.00000 -0.00461 -0.00461 -1.05412 D37 -1.14326 0.00003 0.00000 -0.00426 -0.00426 -1.14752 D38 0.95567 0.00003 0.00000 -0.00449 -0.00449 0.95119 D39 3.05707 0.00004 0.00000 -0.00410 -0.00410 3.05297 D40 -3.09498 0.00005 0.00000 -0.00478 -0.00478 -3.09977 D41 -0.99605 0.00005 0.00000 -0.00501 -0.00501 -1.00106 D42 1.10534 0.00006 0.00000 -0.00463 -0.00463 1.10072 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.043625 0.001800 NO RMS Displacement 0.010161 0.001200 NO Predicted change in Energy=-2.628479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047246 -0.018107 0.000714 2 1 0 -0.050643 -0.033026 1.094535 3 1 0 0.995859 -0.028326 -0.328286 4 6 0 -0.782112 1.197769 -0.545591 5 6 0 -0.167267 2.482566 -0.365236 6 6 0 -0.875592 3.704913 -0.862719 7 1 0 -0.376005 4.622054 -0.556286 8 1 0 -0.876674 3.661667 -1.958028 9 1 0 -1.913737 3.729695 -0.528756 10 1 0 0.912501 2.508882 -0.462668 11 1 0 -1.838454 1.210100 -0.258093 12 1 0 -0.511850 -0.941795 -0.351874 13 1 0 -0.846922 1.094091 -1.761094 14 8 0 -0.931014 0.877673 -3.240336 15 6 0 0.263591 1.379210 -3.718465 16 6 0 1.173181 0.319217 -4.358592 17 1 0 0.662898 -0.167477 -5.195352 18 1 0 2.101903 0.763391 -4.736363 19 1 0 1.434771 -0.453329 -3.629173 20 1 0 0.103863 2.183552 -4.467057 21 1 0 0.851839 1.867273 -2.906007 22 17 0 -0.006187 2.944482 1.846808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093928 0.000000 3 H 1.093806 1.766241 0.000000 4 C 1.522115 2.177134 2.170648 0.000000 5 C 2.530156 2.910796 2.767455 1.435711 0.000000 6 C 3.910569 4.299252 4.210109 2.528849 1.497780 7 H 4.685022 4.949832 4.853867 3.448299 2.158120 8 H 4.250337 4.863252 4.447302 2.841604 2.104881 9 H 4.220207 4.501584 4.756959 2.773357 2.152261 10 H 2.742538 3.132702 2.542132 2.144203 1.084475 11 H 2.187213 2.563441 3.093858 1.094836 2.103216 12 H 1.092417 1.769371 1.762999 2.165249 3.441681 13 H 2.231689 3.171603 2.590097 1.221637 2.082838 14 O 3.476762 4.516140 3.607451 2.717772 3.380117 15 C 3.985149 5.025746 3.743086 3.345676 3.556287 16 C 4.539469 5.599858 4.049147 4.374243 4.735375 17 H 5.246496 6.331659 4.880427 5.056900 5.571528 18 H 5.260179 6.266347 4.613165 5.105761 5.216459 19 H 3.944854 4.969560 3.356953 4.141156 4.673253 20 H 4.983083 5.989023 4.776766 4.139398 4.121633 21 H 3.579391 4.519949 3.202918 2.947812 2.805830 22 Cl 3.490943 3.071391 3.817423 3.062129 2.265491 6 7 8 9 10 6 C 0.000000 7 H 1.088410 0.000000 8 H 1.096164 1.771410 0.000000 9 H 1.090821 1.778112 1.767186 0.000000 10 H 2.188106 2.476794 2.601185 3.079346 0.000000 11 H 2.741672 3.724125 3.134483 2.535209 3.049007 12 H 4.688834 5.569260 4.889243 4.880512 3.734732 13 H 2.761212 3.757639 2.575290 3.098897 2.604441 14 O 3.694512 4.640317 3.065598 4.056161 3.711445 15 C 3.855116 4.574330 3.099831 4.521038 3.506773 16 C 5.280297 5.947429 4.597454 5.985655 4.476696 17 H 6.011162 6.748323 5.245274 6.603342 5.442747 18 H 5.702907 6.205026 4.999107 6.529034 4.767167 19 H 5.502910 6.203310 5.006865 6.190540 4.367404 20 H 4.033005 4.633648 3.072703 4.687375 4.098154 21 H 3.245915 3.823297 2.665759 4.094918 2.526904 22 Cl 2.945446 2.953959 3.968486 3.146205 2.523374 11 12 13 14 15 11 H 0.000000 12 H 2.529689 0.000000 13 H 1.804331 2.498601 0.000000 14 O 3.134921 3.439385 1.497352 0.000000 15 C 4.052329 4.162008 2.268443 1.381024 0.000000 16 C 5.165047 4.525844 3.380568 2.447449 1.536458 17 H 5.703597 5.043697 3.957934 2.730382 2.175519 18 H 5.981711 5.381738 4.202042 3.383747 2.189689 19 H 4.984495 3.842997 3.330217 2.742207 2.176657 20 H 4.736622 5.204001 3.068086 2.069090 1.110346 21 H 3.831580 4.034118 2.189618 2.066313 1.115496 22 Cl 3.285710 4.493667 4.140983 5.568306 5.787497 16 17 18 19 20 16 C 0.000000 17 H 1.094271 0.000000 18 H 1.096598 1.774239 0.000000 19 H 1.094215 1.769298 1.775202 0.000000 20 H 2.151965 2.523940 2.466080 3.070262 0.000000 21 H 2.147031 3.068715 2.476170 2.499595 1.759653 22 Cl 6.840315 7.728129 7.248402 6.603624 6.360504 21 22 21 H 0.000000 22 Cl 4.948316 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.309902 2.027790 0.256409 2 1 0 -1.312870 2.463851 0.232277 3 1 0 0.106413 2.096447 -0.752739 4 6 0 -0.337436 0.585034 0.740693 5 6 0 -0.919108 -0.397365 -0.129833 6 6 0 -0.991279 -1.822335 0.325795 7 1 0 -1.563920 -2.444008 -0.359947 8 1 0 0.034315 -2.207160 0.366302 9 1 0 -1.417087 -1.901359 1.326960 10 1 0 -0.726036 -0.265606 -1.188817 11 1 0 -0.717673 0.496040 1.763515 12 1 0 0.311392 2.643789 0.910561 13 1 0 0.814837 0.196970 0.859315 14 8 0 2.250285 -0.194596 1.027326 15 6 0 2.628795 -0.619450 -0.231029 16 6 0 3.709956 0.254564 -0.885165 17 1 0 4.609525 0.279769 -0.262616 18 1 0 3.989539 -0.127161 -1.874431 19 1 0 3.353569 1.282419 -1.002671 20 1 0 3.001648 -1.665255 -0.219170 21 1 0 1.759280 -0.641341 -0.929452 22 17 0 -3.113610 0.069409 -0.444054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5859653 0.6186269 0.5620676 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.7696677533 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002290 -0.000389 -0.000020 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 8968323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1467 714. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1493 735. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -772.720306210 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000008446 0.000036157 -0.000013614 2 1 -0.000052064 -0.000054448 -0.000020463 3 1 -0.000023294 -0.000012824 0.000011080 4 6 -0.000245806 0.000223684 -0.000186901 5 6 0.000084529 0.000121903 0.000092345 6 6 0.000026213 0.000017322 -0.000006349 7 1 0.000051985 -0.000000926 0.000016711 8 1 -0.000050324 0.000068713 0.000011496 9 1 0.000038627 0.000034688 0.000042236 10 1 0.000015460 -0.000014726 0.000045942 11 1 -0.000002116 -0.000014576 0.000011270 12 1 -0.000017000 -0.000018346 -0.000023823 13 1 0.000270513 -0.000561806 0.000320621 14 8 -0.000182256 0.000240901 -0.000079287 15 6 0.000254006 -0.000237896 -0.000130964 16 6 -0.000149112 0.000206215 0.000066129 17 1 0.000029681 0.000044562 -0.000078935 18 1 0.000043261 -0.000047586 0.000067090 19 1 -0.000071632 -0.000062588 -0.000040749 20 1 -0.000063923 0.000016151 0.000005804 21 1 0.000036424 0.000079135 -0.000026610 22 17 -0.000001619 -0.000063711 -0.000083031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561806 RMS 0.000126311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611843 RMS 0.000088676 Search for a saddle point. Step number 20 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 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00309 0.00378 0.00665 0.00784 0.01733 Eigenvalues --- 0.01897 0.02996 0.03517 0.04939 0.05521 Eigenvalues --- 0.05614 0.05640 0.05789 0.06055 0.06121 Eigenvalues --- 0.06660 0.06921 0.06931 0.07326 0.07964 Eigenvalues --- 0.10365 0.12318 0.12684 0.13032 0.14151 Eigenvalues --- 0.15729 0.15844 0.15985 0.15994 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16015 0.16712 Eigenvalues --- 0.17536 0.17749 0.21955 0.22449 0.22908 Eigenvalues --- 0.24782 0.30122 0.32017 0.32570 0.34100 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34738 0.34806 0.34812 0.34843 0.34991 Eigenvalues --- 0.35466 0.39818 0.41756 0.48510 0.50232 Eigenvectors required to have negative eigenvalues: R10 D21 D19 R14 D20 1 -0.30370 -0.26407 -0.25443 0.25258 -0.25229 D4 D7 D1 D6 D9 1 -0.22848 -0.22565 -0.22513 -0.20793 -0.20511 RFO step: Lambda0=2.015188063D-07 Lambda=-4.89481080D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333977 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06722 -0.00001 0.00000 -0.00002 -0.00002 2.06720 R2 2.06699 -0.00001 0.00000 -0.00003 -0.00003 2.06697 R3 2.87638 0.00000 0.00000 0.00007 0.00007 2.87645 R4 2.06437 0.00001 0.00000 0.00001 0.00001 2.06437 R5 2.71310 0.00019 0.00000 0.00075 0.00075 2.71385 R6 2.06894 -0.00000 0.00000 0.00001 0.00001 2.06895 R7 2.30856 -0.00011 0.00000 -0.00113 -0.00113 2.30743 R8 2.83039 0.00009 0.00000 0.00024 0.00024 2.83063 R9 2.04936 0.00000 0.00000 0.00001 0.00001 2.04937 R10 4.28116 -0.00010 0.00000 -0.00403 -0.00403 4.27713 R11 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R12 2.07145 0.00000 0.00000 -0.00006 -0.00006 2.07139 R13 2.06135 -0.00000 0.00000 -0.00001 -0.00001 2.06134 R14 2.82959 0.00017 0.00000 0.00354 0.00354 2.83312 R15 2.60976 0.00011 0.00000 -0.00011 -0.00011 2.60965 R16 2.90348 -0.00017 0.00000 0.00012 0.00012 2.90361 R17 2.09825 0.00001 0.00000 0.00008 0.00008 2.09834 R18 2.10798 0.00003 0.00000 0.00008 0.00008 2.10806 R19 2.06787 0.00002 0.00000 0.00002 0.00002 2.06789 R20 2.07227 -0.00000 0.00000 -0.00003 -0.00003 2.07224 R21 2.06777 0.00001 0.00000 -0.00001 -0.00001 2.06775 A1 1.87925 -0.00000 0.00000 0.00006 0.00006 1.87931 A2 1.94795 0.00002 0.00000 0.00011 0.00011 1.94806 A3 1.88586 -0.00002 0.00000 -0.00021 -0.00021 1.88565 A4 1.93898 -0.00000 0.00000 0.00008 0.00008 1.93906 A5 1.87612 -0.00001 0.00000 -0.00003 -0.00003 1.87610 A6 1.93291 0.00001 0.00000 -0.00002 -0.00002 1.93289 A7 2.05217 -0.00006 0.00000 -0.00045 -0.00045 2.05172 A8 1.96121 0.00000 0.00000 -0.00041 -0.00041 1.96080 A9 1.89118 -0.00009 0.00000 -0.00079 -0.00079 1.89039 A10 1.94994 0.00003 0.00000 -0.00023 -0.00023 1.94971 A11 1.79636 0.00012 0.00000 0.00139 0.00139 1.79776 A12 1.78344 0.00001 0.00000 0.00082 0.00082 1.78426 A13 2.07838 0.00011 0.00000 0.00019 0.00019 2.07857 A14 2.02286 -0.00005 0.00000 -0.00038 -0.00038 2.02248 A15 1.91300 -0.00004 0.00000 -0.00004 -0.00004 1.91297 A16 2.00559 -0.00002 0.00000 -0.00002 -0.00002 2.00557 A17 1.76353 -0.00005 0.00000 -0.00006 -0.00006 1.76346 A18 1.58278 0.00001 0.00000 0.00043 0.00043 1.58321 A19 1.95746 -0.00003 0.00000 -0.00023 -0.00023 1.95723 A20 1.87565 0.00013 0.00000 0.00087 0.00087 1.87652 A21 1.94650 -0.00002 0.00000 -0.00023 -0.00023 1.94628 A22 1.89127 -0.00004 0.00000 0.00004 0.00004 1.89131 A23 1.90869 -0.00000 0.00000 -0.00021 -0.00021 1.90848 A24 1.88165 -0.00005 0.00000 -0.00021 -0.00021 1.88145 A25 1.81415 0.00010 0.00000 0.00058 0.00058 1.81472 A26 1.98864 0.00002 0.00000 0.00014 0.00014 1.98878 A27 1.95202 -0.00003 0.00000 0.00015 0.00015 1.95218 A28 1.94217 -0.00002 0.00000 0.00004 0.00004 1.94220 A29 1.87973 0.00001 0.00000 -0.00022 -0.00022 1.87950 A30 1.86827 0.00003 0.00000 -0.00002 -0.00002 1.86825 A31 1.82343 -0.00002 0.00000 -0.00012 -0.00012 1.82331 A32 1.92768 0.00003 0.00000 0.00007 0.00007 1.92775 A33 1.94492 0.00004 0.00000 0.00014 0.00014 1.94506 A34 1.92931 0.00001 0.00000 -0.00032 -0.00032 1.92899 A35 1.88774 -0.00003 0.00000 0.00004 0.00004 1.88778 A36 1.88305 -0.00003 0.00000 0.00005 0.00005 1.88311 A37 1.88930 -0.00003 0.00000 0.00002 0.00002 1.88932 A38 3.20164 -0.00061 0.00000 -0.00032 -0.00032 3.20131 A39 3.14553 0.00034 0.00000 0.00020 0.00020 3.14574 D1 1.22078 -0.00000 0.00000 -0.00327 -0.00327 1.21751 D2 -1.07956 0.00001 0.00000 -0.00203 -0.00203 -1.08159 D3 -3.03692 0.00005 0.00000 -0.00234 -0.00234 -3.03925 D4 -0.87686 -0.00001 0.00000 -0.00347 -0.00347 -0.88032 D5 3.10599 0.00000 0.00000 -0.00223 -0.00223 3.10376 D6 1.14863 0.00005 0.00000 -0.00254 -0.00254 1.14609 D7 -2.96052 -0.00001 0.00000 -0.00347 -0.00347 -2.96399 D8 1.02232 0.00000 0.00000 -0.00223 -0.00223 1.02009 D9 -0.93504 0.00004 0.00000 -0.00254 -0.00254 -0.93758 D10 -3.11814 0.00004 0.00000 0.00132 0.00132 -3.11681 D11 0.65706 -0.00001 0.00000 0.00166 0.00166 0.65872 D12 -1.10197 0.00002 0.00000 0.00134 0.00134 -1.10063 D13 -0.81272 0.00002 0.00000 0.00001 0.00001 -0.81271 D14 2.96247 -0.00003 0.00000 0.00035 0.00035 2.96282 D15 1.20344 -0.00000 0.00000 0.00003 0.00003 1.20347 D16 1.08857 0.00010 0.00000 0.00156 0.00156 1.09012 D17 -1.41943 0.00005 0.00000 0.00190 0.00190 -1.41753 D18 3.10473 0.00008 0.00000 0.00157 0.00157 3.10630 D19 -1.48842 0.00007 0.00000 -0.00129 -0.00129 -1.48972 D20 0.69950 0.00010 0.00000 -0.00145 -0.00145 0.69805 D21 2.73391 0.00003 0.00000 -0.00092 -0.00092 2.73299 D22 3.01292 -0.00002 0.00000 0.00313 0.00313 3.01605 D23 -1.19346 -0.00000 0.00000 0.00359 0.00359 -1.18986 D24 0.86530 0.00002 0.00000 0.00374 0.00374 0.86904 D25 -0.75628 0.00002 0.00000 0.00266 0.00266 -0.75362 D26 1.32053 0.00004 0.00000 0.00313 0.00313 1.32365 D27 -2.90390 0.00005 0.00000 0.00328 0.00328 -2.90063 D28 0.91880 0.00000 0.00000 0.00312 0.00312 0.92192 D29 2.99561 0.00002 0.00000 0.00358 0.00358 2.99919 D30 -1.22882 0.00004 0.00000 0.00373 0.00373 -1.22509 D31 2.01385 0.00005 0.00000 0.00401 0.00401 2.01786 D32 -2.13243 0.00006 0.00000 0.00394 0.00394 -2.12849 D33 -0.10036 0.00001 0.00000 0.00391 0.00391 -0.09645 D34 1.02858 0.00004 0.00000 0.00354 0.00354 1.03211 D35 3.12728 0.00005 0.00000 0.00373 0.00373 3.13101 D36 -1.05412 0.00005 0.00000 0.00363 0.00363 -1.05050 D37 -1.14752 0.00005 0.00000 0.00341 0.00341 -1.14411 D38 0.95119 0.00006 0.00000 0.00360 0.00360 0.95479 D39 3.05297 0.00006 0.00000 0.00350 0.00350 3.05647 D40 -3.09977 0.00005 0.00000 0.00366 0.00366 -3.09611 D41 -1.00106 0.00006 0.00000 0.00385 0.00385 -0.99721 D42 1.10072 0.00006 0.00000 0.00375 0.00375 1.10447 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.013286 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-2.346642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047808 -0.017015 0.002671 2 1 0 -0.049850 -0.029927 1.096507 3 1 0 0.994843 -0.028669 -0.327666 4 6 0 -0.782622 1.198273 -0.545118 5 6 0 -0.168117 2.483570 -0.363987 6 6 0 -0.876583 3.706142 -0.861092 7 1 0 -0.375344 4.623031 -0.556544 8 1 0 -0.881060 3.662430 -1.956341 9 1 0 -1.913739 3.732221 -0.524189 10 1 0 0.911647 2.509970 -0.461504 11 1 0 -1.839039 1.210350 -0.257862 12 1 0 -0.513521 -0.941093 -0.347433 13 1 0 -0.846075 1.092818 -1.759937 14 8 0 -0.928774 0.874369 -3.240853 15 6 0 0.265158 1.377024 -3.719321 16 6 0 1.174274 0.318592 -4.362854 17 1 0 0.664503 -0.163928 -5.202356 18 1 0 2.104147 0.763038 -4.737414 19 1 0 1.433702 -0.457274 -3.636204 20 1 0 0.104617 2.182937 -4.466113 21 1 0 0.854330 1.863537 -2.906546 22 17 0 -0.007985 2.944076 1.846238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093914 0.000000 3 H 1.093791 1.766254 0.000000 4 C 1.522153 2.177237 2.170727 0.000000 5 C 2.530185 2.909415 2.768599 1.436110 0.000000 6 C 3.910864 4.298127 4.211365 2.529441 1.497905 7 H 4.685086 4.948590 4.854700 3.448909 2.158082 8 H 4.250924 4.862540 4.449248 2.841357 2.105609 9 H 4.220907 4.500500 4.758442 2.775024 2.152206 10 H 2.742566 3.130967 2.543525 2.144315 1.084480 11 H 2.186964 2.563942 3.093692 1.094842 2.103409 12 H 1.092420 1.769231 1.762973 2.165267 3.442077 13 H 2.230639 3.170774 2.588072 1.221038 2.083865 14 O 3.477228 4.516963 3.605890 2.719056 3.382970 15 C 3.986793 5.027022 3.743226 3.347441 3.559556 16 C 4.545759 5.605762 4.054076 4.379314 4.741316 17 H 5.255594 6.340657 4.887742 5.063559 5.577841 18 H 5.263819 6.269221 4.615542 5.108641 5.220180 19 H 3.953494 4.978163 3.364926 4.148222 4.682071 20 H 4.983278 5.988604 4.776029 4.138957 4.122160 21 H 3.579647 4.519644 3.201689 2.949327 2.809706 22 Cl 3.488321 3.067335 3.816901 3.060469 2.263361 6 7 8 9 10 6 C 0.000000 7 H 1.088428 0.000000 8 H 1.096130 1.771422 0.000000 9 H 1.090814 1.777990 1.767019 0.000000 10 H 2.188210 2.475966 2.603171 3.079064 0.000000 11 H 2.742113 3.725320 3.132930 2.536995 3.049058 12 H 4.689611 5.569767 4.890408 4.881774 3.735499 13 H 2.763750 3.759275 2.577344 3.103776 2.604580 14 O 3.699314 4.643735 3.070103 4.064202 3.713102 15 C 3.859772 4.577114 3.105639 4.528070 3.509258 16 C 5.286194 5.951261 4.604014 5.993666 4.482370 17 H 6.016557 6.751284 5.250371 6.611547 5.448531 18 H 5.707231 6.207020 5.005227 6.535344 4.770454 19 H 5.511143 6.210190 5.015179 6.200151 4.376734 20 H 4.034735 4.633482 3.075616 4.691781 4.098188 21 H 3.251943 3.827456 2.674038 4.102415 2.529702 22 Cl 2.943611 2.954184 3.967102 3.141973 2.521873 11 12 13 14 15 11 H 0.000000 12 H 2.528582 0.000000 13 H 1.804444 2.498511 0.000000 14 O 3.136830 3.440962 1.499224 0.000000 15 C 4.054272 4.165290 2.270418 1.380966 0.000000 16 C 5.169743 4.534210 3.384732 2.447567 1.536523 17 H 5.710024 5.055888 3.963774 2.732048 2.175638 18 H 5.984579 5.387780 4.204513 3.383888 2.189834 19 H 4.990491 3.852503 3.334749 2.740596 2.176477 20 H 4.736360 5.206265 3.068479 2.069181 1.110391 21 H 3.833590 4.035595 2.190912 2.066319 1.115537 22 Cl 3.284174 4.490244 4.139330 5.568666 5.788412 16 17 18 19 20 16 C 0.000000 17 H 1.094283 0.000000 18 H 1.096582 1.774263 0.000000 19 H 1.094208 1.769336 1.775195 0.000000 20 H 2.151885 2.522559 2.467354 3.070168 0.000000 21 H 2.147103 3.068777 2.474918 2.500847 1.759641 22 Cl 6.844248 7.732697 7.250000 6.610962 6.359072 21 22 21 H 0.000000 22 Cl 4.949759 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.312076 2.027473 0.255131 2 1 0 -1.315543 2.462201 0.228414 3 1 0 0.106590 2.096180 -0.753024 4 6 0 -0.338668 0.584954 0.740292 5 6 0 -0.920990 -0.397987 -0.129846 6 6 0 -0.994236 -1.822775 0.326590 7 1 0 -1.564608 -2.444885 -0.360672 8 1 0 0.031000 -2.207990 0.371346 9 1 0 -1.423763 -1.901009 1.326221 10 1 0 -0.727195 -0.266959 -1.188795 11 1 0 -0.719239 0.496731 1.763064 12 1 0 0.306710 2.644790 0.910421 13 1 0 0.813614 0.198785 0.858845 14 8 0 2.251312 -0.191605 1.027045 15 6 0 2.630306 -0.618496 -0.230411 16 6 0 3.714586 0.252080 -0.884121 17 1 0 4.614803 0.272657 -0.262317 18 1 0 3.991737 -0.129047 -1.874283 19 1 0 3.362088 1.281506 -0.999526 20 1 0 3.000563 -1.665257 -0.217337 21 1 0 1.761596 -0.638864 -0.929946 22 17 0 -3.113082 0.069559 -0.444387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5870797 0.6180842 0.5616199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.7193841728 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000354 0.000154 0.000043 Ang= 0.04 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. Inv3: Mode=1 IEnd= 9009867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1100 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1320 369. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -772.720310337 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000007900 0.000000690 0.000033074 2 1 -0.000047616 -0.000045395 -0.000011780 3 1 -0.000010307 -0.000006030 0.000012076 4 6 -0.000288817 0.000113354 -0.000370834 5 6 0.000135879 0.000206497 0.000248447 6 6 0.000010609 -0.000003287 0.000001489 7 1 0.000046093 -0.000004333 0.000012779 8 1 0.000003498 0.000008201 -0.000001196 9 1 0.000028013 0.000028272 0.000037801 10 1 0.000011293 -0.000014023 -0.000012224 11 1 -0.000005774 0.000002690 0.000025087 12 1 -0.000014855 -0.000006554 -0.000045552 13 1 0.000279793 -0.000435954 0.000536890 14 8 -0.000184256 0.000220723 -0.000219207 15 6 0.000226126 -0.000219143 -0.000095408 16 6 -0.000189337 0.000209643 0.000098029 17 1 0.000030043 0.000031453 -0.000067116 18 1 0.000043918 -0.000033414 0.000048538 19 1 -0.000053077 -0.000067481 -0.000038460 20 1 -0.000053304 0.000026762 -0.000002407 21 1 0.000038080 0.000077230 -0.000013971 22 17 -0.000013902 -0.000089902 -0.000176055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536890 RMS 0.000141828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640714 RMS 0.000088855 Search for a saddle point. Step number 21 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 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00826 0.00366 0.00494 0.00697 0.01734 Eigenvalues --- 0.01902 0.02876 0.03538 0.04903 0.05522 Eigenvalues --- 0.05614 0.05632 0.05730 0.06056 0.06077 Eigenvalues --- 0.06257 0.06921 0.06928 0.07326 0.07973 Eigenvalues --- 0.10201 0.12309 0.12681 0.13021 0.14151 Eigenvalues --- 0.15738 0.15819 0.15985 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16005 0.16020 0.16676 Eigenvalues --- 0.17536 0.17748 0.21958 0.22320 0.22906 Eigenvalues --- 0.24764 0.30122 0.32008 0.32565 0.34096 Eigenvalues --- 0.34273 0.34377 0.34400 0.34543 0.34726 Eigenvalues --- 0.34737 0.34803 0.34812 0.34842 0.34991 Eigenvalues --- 0.35466 0.39788 0.41641 0.48475 0.48685 Eigenvectors required to have negative eigenvalues: R10 R14 D21 D19 D20 1 -0.40906 0.35217 -0.25333 -0.23448 -0.23389 D23 D24 D4 D7 D1 1 0.18690 0.18059 -0.18022 -0.17606 -0.17596 RFO step: Lambda0=6.721463159D-06 Lambda=-1.05614045D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869368 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06720 0.00000 0.00000 0.00001 0.00001 2.06721 R2 2.06697 0.00000 0.00000 -0.00001 -0.00001 2.06696 R3 2.87645 0.00003 0.00000 0.00013 0.00013 2.87658 R4 2.06437 0.00000 0.00000 0.00008 0.00008 2.06445 R5 2.71385 0.00019 0.00000 -0.00144 -0.00144 2.71242 R6 2.06895 0.00001 0.00000 -0.00001 -0.00001 2.06894 R7 2.30743 -0.00026 0.00000 0.00248 0.00248 2.30991 R8 2.83063 0.00002 0.00000 -0.00036 -0.00036 2.83027 R9 2.04937 0.00000 0.00000 -0.00005 -0.00005 2.04932 R10 4.27713 -0.00020 0.00000 0.00880 0.00880 4.28593 R11 2.05683 0.00000 0.00000 -0.00002 -0.00002 2.05681 R12 2.07139 0.00002 0.00000 0.00000 0.00000 2.07139 R13 2.06134 0.00000 0.00000 0.00003 0.00003 2.06137 R14 2.83312 0.00024 0.00000 -0.00700 -0.00700 2.82612 R15 2.60965 0.00006 0.00000 0.00012 0.00012 2.60977 R16 2.90361 -0.00019 0.00000 0.00047 0.00047 2.90408 R17 2.09834 0.00002 0.00000 -0.00018 -0.00018 2.09815 R18 2.10806 0.00004 0.00000 -0.00013 -0.00013 2.10793 R19 2.06789 0.00002 0.00000 -0.00003 -0.00003 2.06787 R20 2.07224 0.00001 0.00000 -0.00011 -0.00011 2.07213 R21 2.06775 0.00002 0.00000 -0.00000 -0.00000 2.06775 A1 1.87931 -0.00000 0.00000 -0.00012 -0.00012 1.87919 A2 1.94806 0.00001 0.00000 0.00014 0.00014 1.94820 A3 1.88565 -0.00000 0.00000 -0.00007 -0.00007 1.88558 A4 1.93906 -0.00000 0.00000 -0.00005 -0.00005 1.93901 A5 1.87610 0.00000 0.00000 -0.00003 -0.00003 1.87606 A6 1.93289 -0.00000 0.00000 0.00012 0.00012 1.93301 A7 2.05172 -0.00005 0.00000 0.00024 0.00024 2.05197 A8 1.96080 -0.00001 0.00000 0.00031 0.00031 1.96111 A9 1.89039 0.00001 0.00000 -0.00105 -0.00105 1.88933 A10 1.94971 0.00005 0.00000 0.00082 0.00082 1.95054 A11 1.79776 0.00001 0.00000 0.00009 0.00009 1.79784 A12 1.78426 0.00000 0.00000 -0.00072 -0.00072 1.78354 A13 2.07857 -0.00000 0.00000 0.00106 0.00106 2.07964 A14 2.02248 0.00000 0.00000 0.00047 0.00047 2.02295 A15 1.91297 -0.00003 0.00000 -0.00035 -0.00035 1.91261 A16 2.00557 -0.00000 0.00000 0.00064 0.00064 2.00620 A17 1.76346 0.00002 0.00000 -0.00137 -0.00137 1.76209 A18 1.58321 0.00001 0.00000 -0.00192 -0.00192 1.58129 A19 1.95723 -0.00001 0.00000 -0.00017 -0.00017 1.95706 A20 1.87652 0.00001 0.00000 0.00030 0.00030 1.87682 A21 1.94628 -0.00000 0.00000 0.00002 0.00002 1.94630 A22 1.89131 -0.00000 0.00000 -0.00002 -0.00002 1.89129 A23 1.90848 -0.00000 0.00000 -0.00005 -0.00005 1.90843 A24 1.88145 -0.00000 0.00000 -0.00007 -0.00007 1.88137 A25 1.81472 -0.00001 0.00000 0.00021 0.00021 1.81494 A26 1.98878 -0.00001 0.00000 -0.00001 -0.00001 1.98877 A27 1.95218 -0.00002 0.00000 -0.00036 -0.00036 1.95182 A28 1.94220 -0.00000 0.00000 -0.00006 -0.00006 1.94214 A29 1.87950 0.00003 0.00000 0.00006 0.00006 1.87956 A30 1.86825 0.00003 0.00000 0.00021 0.00021 1.86846 A31 1.82331 -0.00002 0.00000 0.00020 0.00020 1.82351 A32 1.92775 0.00004 0.00000 0.00035 0.00035 1.92810 A33 1.94506 0.00002 0.00000 -0.00016 -0.00016 1.94490 A34 1.92899 0.00003 0.00000 -0.00079 -0.00079 1.92820 A35 1.88778 -0.00003 0.00000 0.00017 0.00017 1.88795 A36 1.88311 -0.00004 0.00000 0.00018 0.00018 1.88329 A37 1.88932 -0.00003 0.00000 0.00028 0.00028 1.88961 A38 3.20131 -0.00064 0.00000 -0.00133 -0.00133 3.19998 A39 3.14574 0.00031 0.00000 0.00038 0.00038 3.14611 D1 1.21751 0.00002 0.00000 0.01100 0.01100 1.22851 D2 -1.08159 0.00002 0.00000 0.00917 0.00917 -1.07242 D3 -3.03925 0.00002 0.00000 0.01048 0.01048 -3.02877 D4 -0.88032 0.00002 0.00000 0.01110 0.01110 -0.86923 D5 3.10376 0.00002 0.00000 0.00926 0.00926 3.11302 D6 1.14609 0.00001 0.00000 0.01057 0.01057 1.15667 D7 -2.96399 0.00003 0.00000 0.01109 0.01109 -2.95291 D8 1.02009 0.00002 0.00000 0.00925 0.00925 1.02935 D9 -0.93758 0.00002 0.00000 0.01057 0.01057 -0.92701 D10 -3.11681 0.00001 0.00000 0.00182 0.00182 -3.11500 D11 0.65872 0.00002 0.00000 -0.00186 -0.00186 0.65686 D12 -1.10063 0.00002 0.00000 0.00043 0.00043 -1.10020 D13 -0.81271 -0.00001 0.00000 0.00341 0.00341 -0.80930 D14 2.96282 -0.00000 0.00000 -0.00027 -0.00027 2.96255 D15 1.20347 -0.00000 0.00000 0.00202 0.00202 1.20549 D16 1.09012 0.00002 0.00000 0.00294 0.00294 1.09306 D17 -1.41753 0.00003 0.00000 -0.00074 -0.00074 -1.41827 D18 3.10630 0.00003 0.00000 0.00156 0.00156 3.10786 D19 -1.48972 0.00006 0.00000 0.00871 0.00871 -1.48100 D20 0.69805 0.00009 0.00000 0.00853 0.00853 0.70658 D21 2.73299 -0.00001 0.00000 0.00888 0.00888 2.74187 D22 3.01605 0.00001 0.00000 0.00171 0.00171 3.01776 D23 -1.18986 0.00001 0.00000 0.00178 0.00178 -1.18808 D24 0.86904 0.00001 0.00000 0.00188 0.00188 0.87092 D25 -0.75362 0.00000 0.00000 0.00529 0.00529 -0.74833 D26 1.32365 0.00000 0.00000 0.00537 0.00537 1.32902 D27 -2.90063 0.00001 0.00000 0.00547 0.00547 -2.89516 D28 0.92192 0.00002 0.00000 0.00261 0.00261 0.92452 D29 2.99919 0.00003 0.00000 0.00268 0.00268 3.00187 D30 -1.22509 0.00003 0.00000 0.00278 0.00278 -1.22231 D31 2.01786 0.00003 0.00000 -0.00463 -0.00463 2.01323 D32 -2.12849 0.00004 0.00000 -0.00484 -0.00484 -2.13333 D33 -0.09645 -0.00000 0.00000 -0.00486 -0.00486 -0.10131 D34 1.03211 0.00003 0.00000 0.01083 0.01083 1.04295 D35 3.13101 0.00004 0.00000 0.01118 0.01118 -3.14100 D36 -1.05050 0.00004 0.00000 0.01089 0.01089 -1.03960 D37 -1.14411 0.00004 0.00000 0.01126 0.01126 -1.13285 D38 0.95479 0.00005 0.00000 0.01160 0.01160 0.96639 D39 3.05647 0.00005 0.00000 0.01132 0.01132 3.06779 D40 -3.09611 0.00004 0.00000 0.01090 0.01090 -3.08520 D41 -0.99721 0.00005 0.00000 0.01125 0.01125 -0.98596 D42 1.10447 0.00005 0.00000 0.01096 0.01096 1.11543 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.031704 0.001800 NO RMS Displacement 0.008694 0.001200 NO Predicted change in Energy=-1.927059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043129 -0.014783 -0.003274 2 1 0 -0.052374 -0.035477 1.090412 3 1 0 1.001782 -0.018007 -0.326568 4 6 0 -0.781342 1.200090 -0.547597 5 6 0 -0.169447 2.485697 -0.365866 6 6 0 -0.881254 3.708524 -0.856957 7 1 0 -0.379107 4.625105 -0.553015 8 1 0 -0.891380 3.667214 -1.952262 9 1 0 -1.916707 3.733216 -0.514700 10 1 0 0.910197 2.514647 -0.463689 11 1 0 -1.837658 1.209079 -0.259881 12 1 0 -0.500959 -0.939176 -0.362945 13 1 0 -0.845983 1.095573 -1.763753 14 8 0 -0.930076 0.880881 -3.241389 15 6 0 0.267067 1.376467 -3.719390 16 6 0 1.171874 0.311836 -4.359349 17 1 0 0.665307 -0.162593 -5.205358 18 1 0 2.109272 0.748958 -4.723456 19 1 0 1.416925 -0.469038 -3.633074 20 1 0 0.111206 2.181202 -4.468299 21 1 0 0.857376 1.862047 -2.906974 22 17 0 -0.004885 2.943009 1.849465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093922 0.000000 3 H 1.093786 1.766178 0.000000 4 C 1.522223 2.177405 2.170748 0.000000 5 C 2.529788 2.913893 2.764391 1.435348 0.000000 6 C 3.910785 4.300794 4.208821 2.529412 1.497713 7 H 4.684406 4.952639 4.849395 3.448558 2.157788 8 H 4.251493 4.865360 4.450596 2.841108 2.105665 9 H 4.221297 4.500574 4.756538 2.776124 2.152062 10 H 2.742049 3.137659 2.538017 2.143922 1.084453 11 H 2.187240 2.561143 3.093963 1.094835 2.103310 12 H 1.092462 1.769223 1.762983 2.165449 3.440881 13 H 2.230863 3.171017 2.592257 1.222350 2.084282 14 O 3.474806 4.513821 3.610576 2.716714 3.379737 15 C 3.980115 5.022930 3.741070 3.345227 3.559080 16 C 4.534126 5.596366 4.049821 4.374186 4.740540 17 H 5.252180 6.337819 4.892515 5.064034 5.579510 18 H 5.243687 6.252130 4.598630 5.098723 5.215114 19 H 3.938724 4.965696 3.362848 4.139871 4.682059 20 H 4.978214 5.986627 4.773215 4.138977 4.123280 21 H 3.572796 4.517449 3.195928 2.947922 2.810789 22 Cl 3.490364 3.074051 3.810002 3.063749 2.268019 6 7 8 9 10 6 C 0.000000 7 H 1.088418 0.000000 8 H 1.096131 1.771404 0.000000 9 H 1.090831 1.777962 1.766985 0.000000 10 H 2.188446 2.474736 2.605752 3.078782 0.000000 11 H 2.741976 3.725927 3.130818 2.538198 3.049057 12 H 4.689327 5.568860 4.888475 4.884528 3.732346 13 H 2.766051 3.760513 2.578941 3.108656 2.605400 14 O 3.699117 4.642213 3.070342 4.067443 3.710986 15 C 3.866607 4.582261 3.116450 4.537970 3.508369 16 C 5.293352 5.958021 4.616238 6.002208 4.482970 17 H 6.023785 6.757007 5.260545 6.621661 5.450780 18 H 5.714201 6.213625 5.019926 6.544306 4.764563 19 H 5.517289 6.217941 5.026130 6.204538 4.382254 20 H 4.044686 4.641392 3.089313 4.706604 4.097130 21 H 3.261117 3.834646 2.688541 4.113366 2.529490 22 Cl 2.945973 2.956586 3.970325 3.141460 2.524193 11 12 13 14 15 11 H 0.000000 12 H 2.532269 0.000000 13 H 1.804974 2.494295 0.000000 14 O 3.133817 3.432519 1.495518 0.000000 15 C 4.052910 4.149432 2.267663 1.381029 0.000000 16 C 5.164103 4.509395 3.379809 2.447824 1.536770 17 H 5.709996 5.041053 3.963789 2.737016 2.176098 18 H 5.976075 5.355106 4.196847 3.384016 2.189895 19 H 4.978636 3.820085 3.326127 2.735711 2.176124 20 H 4.738552 5.192826 3.067470 2.068916 1.110296 21 H 3.833624 4.020449 2.189947 2.066277 1.115469 22 Cl 3.288603 4.495799 4.144371 5.570022 5.791386 16 17 18 19 20 16 C 0.000000 17 H 1.094269 0.000000 18 H 1.096524 1.774314 0.000000 19 H 1.094208 1.769440 1.775329 0.000000 20 H 2.152073 2.518662 2.471578 3.070225 0.000000 21 H 2.147430 3.068977 2.470996 2.504850 1.759649 22 Cl 6.845232 7.737212 7.244779 6.612249 6.364588 21 22 21 H 0.000000 22 Cl 4.953351 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.304668 2.022872 0.262914 2 1 0 -1.305517 2.464171 0.248040 3 1 0 0.104030 2.092698 -0.749242 4 6 0 -0.335482 0.578649 0.742948 5 6 0 -0.920042 -0.399251 -0.130108 6 6 0 -1.000107 -1.825144 0.321072 7 1 0 -1.570613 -2.442563 -0.370282 8 1 0 0.023415 -2.214642 0.367958 9 1 0 -1.433320 -1.905260 1.318979 10 1 0 -0.727475 -0.264614 -1.188800 11 1 0 -0.714756 0.487714 1.765957 12 1 0 0.324757 2.633881 0.914040 13 1 0 0.817326 0.189314 0.859527 14 8 0 2.250247 -0.205547 1.025042 15 6 0 2.630695 -0.618199 -0.236790 16 6 0 3.713831 0.261545 -0.880630 17 1 0 4.617745 0.268537 -0.263933 18 1 0 3.983985 -0.101932 -1.879262 19 1 0 3.362776 1.293634 -0.974670 20 1 0 3.003028 -1.664200 -0.234348 21 1 0 1.762344 -0.632879 -0.936805 22 17 0 -3.115004 0.077511 -0.444349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5883840 0.6178551 0.5614269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6561008056 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003035 -0.000120 0.000557 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1107 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1168 127. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -772.720322322 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000031495 -0.000017399 -0.000003869 2 1 -0.000027805 -0.000013739 -0.000020843 3 1 -0.000017841 -0.000009763 -0.000006776 4 6 -0.000153920 0.000117377 0.000025256 5 6 0.000053761 -0.000000133 -0.000058314 6 6 -0.000011606 0.000026815 0.000047829 7 1 0.000035044 0.000004079 0.000018452 8 1 0.000021915 -0.000011983 -0.000029420 9 1 0.000035294 0.000023414 0.000013392 10 1 0.000007566 -0.000009366 0.000020065 11 1 -0.000008614 0.000000490 -0.000036966 12 1 -0.000024289 -0.000000962 -0.000021623 13 1 0.000245266 -0.000314972 0.000073730 14 8 -0.000249699 0.000163625 -0.000003376 15 6 0.000398636 -0.000216614 -0.000187120 16 6 -0.000280922 0.000298938 0.000174249 17 1 0.000018821 -0.000008881 -0.000038689 18 1 0.000036157 -0.000031376 0.000001222 19 1 -0.000023204 -0.000055271 -0.000029336 20 1 -0.000037659 0.000030992 0.000032070 21 1 0.000001350 0.000056432 0.000009325 22 17 0.000013245 -0.000031703 0.000020742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398636 RMS 0.000107955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518087 RMS 0.000070916 Search for a saddle point. Step number 22 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 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00566 0.00267 0.00354 0.00740 0.01730 Eigenvalues --- 0.01897 0.02749 0.03534 0.04882 0.05522 Eigenvalues --- 0.05614 0.05631 0.05668 0.06022 0.06057 Eigenvalues --- 0.06185 0.06921 0.06927 0.07326 0.07975 Eigenvalues --- 0.10153 0.12312 0.12681 0.13005 0.14151 Eigenvalues --- 0.15727 0.15816 0.15985 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16019 0.16644 Eigenvalues --- 0.17535 0.17747 0.21951 0.22255 0.22906 Eigenvalues --- 0.24751 0.30120 0.32003 0.32556 0.34096 Eigenvalues --- 0.34272 0.34377 0.34400 0.34542 0.34726 Eigenvalues --- 0.34737 0.34801 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39776 0.41553 0.48285 0.48565 Eigenvectors required to have negative eigenvalues: R10 R14 D21 D19 D20 1 0.38596 -0.33431 0.28412 0.26695 0.26184 D23 D24 D22 D29 D33 1 -0.18683 -0.18113 -0.17518 -0.16259 -0.15878 RFO step: Lambda0=1.218647740D-08 Lambda=-4.85403678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533268 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06721 -0.00001 0.00000 -0.00006 -0.00006 2.06715 R2 2.06696 0.00000 0.00000 0.00003 0.00003 2.06699 R3 2.87658 -0.00001 0.00000 -0.00001 -0.00001 2.87657 R4 2.06445 -0.00000 0.00000 0.00003 0.00003 2.06448 R5 2.71242 0.00003 0.00000 0.00012 0.00012 2.71254 R6 2.06894 -0.00001 0.00000 -0.00001 -0.00001 2.06893 R7 2.30991 -0.00005 0.00000 -0.00081 -0.00081 2.30909 R8 2.83027 0.00003 0.00000 -0.00003 -0.00003 2.83024 R9 2.04932 -0.00000 0.00000 -0.00004 -0.00004 2.04928 R10 4.28593 0.00001 0.00000 -0.00039 -0.00039 4.28554 R11 2.05681 0.00001 0.00000 0.00004 0.00004 2.05686 R12 2.07139 0.00004 0.00000 0.00014 0.00014 2.07152 R13 2.06137 -0.00001 0.00000 -0.00004 -0.00004 2.06133 R14 2.82612 0.00000 0.00000 0.00134 0.00134 2.82746 R15 2.60977 0.00013 0.00000 0.00023 0.00023 2.61000 R16 2.90408 -0.00031 0.00000 -0.00093 -0.00093 2.90314 R17 2.09815 -0.00000 0.00000 -0.00002 -0.00002 2.09813 R18 2.10793 0.00003 0.00000 0.00015 0.00015 2.10808 R19 2.06787 0.00002 0.00000 0.00008 0.00008 2.06795 R20 2.07213 0.00002 0.00000 0.00007 0.00007 2.07220 R21 2.06775 0.00002 0.00000 0.00011 0.00011 2.06787 A1 1.87919 0.00001 0.00000 -0.00016 -0.00016 1.87903 A2 1.94820 -0.00001 0.00000 0.00010 0.00010 1.94830 A3 1.88558 0.00000 0.00000 0.00004 0.00004 1.88562 A4 1.93901 -0.00001 0.00000 -0.00025 -0.00025 1.93876 A5 1.87606 0.00000 0.00000 0.00004 0.00004 1.87611 A6 1.93301 0.00001 0.00000 0.00022 0.00022 1.93323 A7 2.05197 -0.00000 0.00000 0.00015 0.00015 2.05212 A8 1.96111 -0.00002 0.00000 0.00012 0.00012 1.96123 A9 1.88933 0.00005 0.00000 0.00066 0.00066 1.89000 A10 1.95054 0.00004 0.00000 -0.00008 -0.00008 1.95045 A11 1.79784 -0.00007 0.00000 -0.00096 -0.00096 1.79688 A12 1.78354 -0.00000 0.00000 0.00004 0.00004 1.78358 A13 2.07964 -0.00003 0.00000 -0.00049 -0.00049 2.07915 A14 2.02295 0.00002 0.00000 0.00010 0.00010 2.02305 A15 1.91261 -0.00000 0.00000 0.00006 0.00006 1.91268 A16 2.00620 0.00001 0.00000 0.00019 0.00019 2.00639 A17 1.76209 0.00002 0.00000 0.00023 0.00023 1.76233 A18 1.58129 -0.00001 0.00000 0.00010 0.00010 1.58139 A19 1.95706 0.00001 0.00000 0.00022 0.00022 1.95729 A20 1.87682 -0.00003 0.00000 -0.00057 -0.00057 1.87625 A21 1.94630 0.00001 0.00000 0.00002 0.00002 1.94632 A22 1.89129 0.00001 0.00000 0.00049 0.00049 1.89178 A23 1.90843 -0.00001 0.00000 -0.00004 -0.00004 1.90839 A24 1.88137 0.00001 0.00000 -0.00013 -0.00013 1.88124 A25 1.81494 -0.00006 0.00000 -0.00082 -0.00082 1.81412 A26 1.98877 -0.00004 0.00000 -0.00043 -0.00043 1.98834 A27 1.95182 -0.00003 0.00000 -0.00034 -0.00034 1.95148 A28 1.94214 -0.00000 0.00000 -0.00003 -0.00003 1.94211 A29 1.87956 0.00006 0.00000 0.00071 0.00071 1.88027 A30 1.86846 0.00005 0.00000 0.00043 0.00043 1.86889 A31 1.82351 -0.00003 0.00000 -0.00027 -0.00028 1.82324 A32 1.92810 0.00004 0.00000 0.00038 0.00038 1.92849 A33 1.94490 0.00004 0.00000 0.00043 0.00043 1.94533 A34 1.92820 0.00003 0.00000 0.00001 0.00001 1.92821 A35 1.88795 -0.00004 0.00000 -0.00025 -0.00025 1.88770 A36 1.88329 -0.00005 0.00000 -0.00050 -0.00050 1.88279 A37 1.88961 -0.00003 0.00000 -0.00011 -0.00011 1.88949 A38 3.19998 -0.00052 0.00000 -0.00496 -0.00496 3.19502 A39 3.14611 0.00026 0.00000 0.00167 0.00167 3.14778 D1 1.22851 0.00003 0.00000 0.00827 0.00827 1.23679 D2 -1.07242 -0.00001 0.00000 0.00811 0.00811 -1.06430 D3 -3.02877 -0.00002 0.00000 0.00762 0.00762 -3.02115 D4 -0.86923 0.00004 0.00000 0.00858 0.00858 -0.86065 D5 3.11302 -0.00000 0.00000 0.00842 0.00842 3.12145 D6 1.15667 -0.00001 0.00000 0.00793 0.00793 1.16460 D7 -2.95291 0.00003 0.00000 0.00854 0.00854 -2.94436 D8 1.02935 -0.00000 0.00000 0.00838 0.00838 1.03773 D9 -0.92701 -0.00002 0.00000 0.00789 0.00789 -0.91912 D10 -3.11500 -0.00000 0.00000 -0.00003 -0.00003 -3.11503 D11 0.65686 0.00000 0.00000 0.00020 0.00020 0.65706 D12 -1.10020 0.00001 0.00000 -0.00000 -0.00000 -1.10020 D13 -0.80930 0.00001 0.00000 0.00022 0.00022 -0.80909 D14 2.96255 0.00001 0.00000 0.00045 0.00046 2.96300 D15 1.20549 0.00002 0.00000 0.00025 0.00025 1.20574 D16 1.09306 -0.00002 0.00000 -0.00025 -0.00025 1.09281 D17 -1.41827 -0.00001 0.00000 -0.00002 -0.00002 -1.41828 D18 3.10786 -0.00001 0.00000 -0.00022 -0.00022 3.10764 D19 -1.48100 0.00002 0.00000 0.00063 0.00063 -1.48037 D20 0.70658 0.00008 0.00000 0.00098 0.00098 0.70756 D21 2.74187 -0.00003 0.00000 -0.00054 -0.00054 2.74133 D22 3.01776 0.00001 0.00000 0.00728 0.00728 3.02504 D23 -1.18808 0.00001 0.00000 0.00765 0.00765 -1.18044 D24 0.87092 0.00000 0.00000 0.00715 0.00715 0.87808 D25 -0.74833 0.00001 0.00000 0.00702 0.00702 -0.74131 D26 1.32902 0.00001 0.00000 0.00738 0.00738 1.33640 D27 -2.89516 0.00000 0.00000 0.00689 0.00689 -2.88827 D28 0.92452 0.00001 0.00000 0.00729 0.00729 0.93182 D29 3.00187 0.00001 0.00000 0.00766 0.00766 3.00953 D30 -1.22231 0.00000 0.00000 0.00716 0.00716 -1.21515 D31 2.01323 0.00000 0.00000 -0.00253 -0.00253 2.01070 D32 -2.13333 0.00003 0.00000 -0.00217 -0.00217 -2.13550 D33 -0.10131 -0.00003 0.00000 -0.00275 -0.00275 -0.10405 D34 1.04295 0.00000 0.00000 0.00208 0.00208 1.04503 D35 -3.14100 0.00001 0.00000 0.00231 0.00231 -3.13869 D36 -1.03960 0.00001 0.00000 0.00246 0.00246 -1.03715 D37 -1.13285 0.00002 0.00000 0.00228 0.00228 -1.13057 D38 0.96639 0.00003 0.00000 0.00251 0.00251 0.96890 D39 3.06779 0.00003 0.00000 0.00265 0.00265 3.07044 D40 -3.08520 0.00001 0.00000 0.00207 0.00207 -3.08313 D41 -0.98596 0.00001 0.00000 0.00230 0.00230 -0.98367 D42 1.11543 0.00001 0.00000 0.00244 0.00244 1.11787 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.023332 0.001800 NO RMS Displacement 0.005331 0.001200 NO Predicted change in Energy=-2.420938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043346 -0.015983 -0.000121 2 1 0 -0.059869 -0.039197 1.093399 3 1 0 1.003781 -0.015582 -0.316234 4 6 0 -0.780806 1.198296 -0.546762 5 6 0 -0.168377 2.484048 -0.367369 6 6 0 -0.880130 3.705809 -0.861142 7 1 0 -0.374215 4.623015 -0.565361 8 1 0 -0.896758 3.657681 -1.956161 9 1 0 -1.913529 3.734848 -0.513143 10 1 0 0.911251 2.512510 -0.465269 11 1 0 -1.837212 1.208418 -0.259429 12 1 0 -0.496166 -0.940821 -0.364996 13 1 0 -0.845037 1.092714 -1.762416 14 8 0 -0.931146 0.883877 -3.241490 15 6 0 0.266856 1.379342 -3.717813 16 6 0 1.170269 0.315046 -4.359112 17 1 0 0.664626 -0.155891 -5.207677 18 1 0 2.109609 0.750768 -4.719989 19 1 0 1.411883 -0.468865 -3.634869 20 1 0 0.111840 2.185977 -4.464833 21 1 0 0.857069 1.862903 -2.904018 22 17 0 -0.003887 2.945557 1.846886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093891 0.000000 3 H 1.093802 1.766062 0.000000 4 C 1.522215 2.177445 2.170575 0.000000 5 C 2.529953 2.917599 2.761290 1.435413 0.000000 6 C 3.910665 4.303269 4.206518 2.529095 1.497699 7 H 4.685006 4.958480 4.845361 3.448821 2.157951 8 H 4.248554 4.864885 4.449076 2.836974 2.105283 9 H 4.222501 4.501161 4.755544 2.778181 2.152048 10 H 2.742425 3.143839 2.534171 2.144028 1.084431 11 H 2.187317 2.558444 3.093969 1.094832 2.103306 12 H 1.092477 1.769237 1.763034 2.165613 3.440521 13 H 2.231054 3.170708 2.595745 1.221919 2.083228 14 O 3.479140 4.516908 3.620787 2.717172 3.376824 15 C 3.983013 5.026605 3.749615 3.344538 3.554614 16 C 4.536876 5.600768 4.059791 4.372738 4.736092 17 H 5.257323 6.343664 4.905195 5.064309 5.575999 18 H 5.244071 6.255091 4.604694 5.096136 5.209490 19 H 3.941343 4.970632 3.374218 4.138081 4.679046 20 H 4.980599 5.989560 4.780512 4.138069 4.117837 21 H 3.574014 4.520852 3.201072 2.946353 2.805700 22 Cl 3.490518 3.078902 3.803003 3.063670 2.267812 6 7 8 9 10 6 C 0.000000 7 H 1.088441 0.000000 8 H 1.096202 1.771792 0.000000 9 H 1.090808 1.777936 1.766940 0.000000 10 H 2.188544 2.473191 2.608271 3.078277 0.000000 11 H 2.741355 3.727389 3.124459 2.540284 3.049111 12 H 4.688791 5.568779 4.882469 4.888021 3.730466 13 H 2.764379 3.757345 2.572794 3.111789 2.604412 14 O 3.692148 4.631737 3.057326 4.066570 3.708676 15 C 3.858574 4.568406 3.106162 4.535680 3.504048 16 C 5.285566 5.944458 4.606516 5.999695 4.478611 17 H 6.015926 6.743014 5.249153 6.619924 5.447167 18 H 5.706269 6.198759 5.012697 6.541248 4.758407 19 H 5.511332 6.208000 5.017596 6.202801 4.380136 20 H 4.034908 4.623990 3.078411 4.702869 4.091723 21 H 3.253845 3.821466 2.682457 4.110557 2.524366 22 Cl 2.946048 2.961410 3.970832 3.136790 2.524098 11 12 13 14 15 11 H 0.000000 12 H 2.535503 0.000000 13 H 1.804652 2.491938 0.000000 14 O 3.133524 3.434086 1.496225 0.000000 15 C 4.051757 4.148101 2.267607 1.381151 0.000000 16 C 5.162408 4.506348 3.377730 2.447160 1.536277 17 H 5.710140 5.041340 3.963322 2.737425 2.175973 18 H 5.973561 5.349533 4.194532 3.383765 2.189795 19 H 4.976293 3.815162 3.322393 2.733942 2.175738 20 H 4.737072 5.191840 3.068208 2.068780 1.110283 21 H 3.831626 4.017306 2.189432 2.066420 1.115546 22 Cl 3.288662 4.498744 4.143383 5.567936 5.787245 16 17 18 19 20 16 C 0.000000 17 H 1.094312 0.000000 18 H 1.096561 1.774217 0.000000 19 H 1.094268 1.769201 1.775335 0.000000 20 H 2.152170 2.518281 2.473057 3.070365 0.000000 21 H 2.147383 3.069105 2.470516 2.505813 1.759513 22 Cl 6.841977 7.735164 7.239324 6.611529 6.358314 21 22 21 H 0.000000 22 Cl 4.948180 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.308475 2.026142 0.261159 2 1 0 -1.309246 2.467730 0.253688 3 1 0 0.092130 2.094850 -0.754320 4 6 0 -0.335877 0.582278 0.742454 5 6 0 -0.917989 -0.397985 -0.129693 6 6 0 -0.994222 -1.823425 0.323531 7 1 0 -1.556905 -2.445070 -0.370478 8 1 0 0.031144 -2.207195 0.378363 9 1 0 -1.433786 -1.903871 1.318605 10 1 0 -0.725572 -0.264150 -1.188492 11 1 0 -0.714866 0.491215 1.765554 12 1 0 0.326285 2.637627 0.906660 13 1 0 0.817167 0.194981 0.858973 14 8 0 2.249290 -0.205069 1.025323 15 6 0 2.628177 -0.618161 -0.236968 16 6 0 3.711575 0.260323 -0.880910 17 1 0 4.616820 0.264625 -0.266067 18 1 0 3.979379 -0.101376 -1.880861 19 1 0 3.362549 1.293420 -0.972082 20 1 0 2.998746 -1.664775 -0.234607 21 1 0 1.759093 -0.631871 -0.936216 22 17 0 -3.113905 0.072905 -0.444632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5865876 0.6185496 0.5619459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.7409622973 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000705 -0.000042 -0.000360 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 560 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1307 376. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.720322664 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000011345 0.000007572 -0.000017527 2 1 -0.000011801 -0.000011477 -0.000007759 3 1 -0.000026931 -0.000030819 -0.000022438 4 6 -0.000126090 0.000053241 0.000009477 5 6 0.000041959 0.000037249 0.000032262 6 6 0.000006411 0.000025988 0.000009972 7 1 0.000026482 -0.000004736 0.000037016 8 1 0.000018130 0.000030134 0.000019810 9 1 0.000022746 0.000011933 0.000002854 10 1 0.000006635 -0.000028036 0.000018772 11 1 -0.000013654 -0.000022988 -0.000044850 12 1 -0.000043584 -0.000000613 0.000003282 13 1 0.000174444 -0.000189454 0.000076121 14 8 -0.000158703 0.000138889 -0.000027510 15 6 0.000173291 -0.000152661 -0.000076870 16 6 -0.000101575 0.000136268 0.000056560 17 1 -0.000001824 0.000021715 -0.000022018 18 1 0.000022196 -0.000021501 0.000007222 19 1 -0.000018681 -0.000005241 -0.000022391 20 1 -0.000001135 0.000017904 0.000001707 21 1 0.000006266 0.000011427 -0.000013261 22 17 0.000016763 -0.000024795 -0.000020430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189454 RMS 0.000061613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241617 RMS 0.000040841 Search for a saddle point. Step number 23 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 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00468 0.00232 0.00349 0.00798 0.01717 Eigenvalues --- 0.01896 0.02684 0.03539 0.04868 0.05522 Eigenvalues --- 0.05612 0.05619 0.05652 0.05997 0.06057 Eigenvalues --- 0.06171 0.06921 0.06927 0.07326 0.07977 Eigenvalues --- 0.10143 0.12315 0.12680 0.12989 0.14151 Eigenvalues --- 0.15725 0.15814 0.15985 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16022 0.16626 Eigenvalues --- 0.17535 0.17745 0.21949 0.22238 0.22901 Eigenvalues --- 0.24748 0.30120 0.32001 0.32557 0.34096 Eigenvalues --- 0.34272 0.34377 0.34400 0.34542 0.34726 Eigenvalues --- 0.34736 0.34801 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39769 0.41514 0.48189 0.48559 Eigenvectors required to have negative eigenvalues: R10 R14 D21 D19 D20 1 0.36505 -0.31505 0.27009 0.24992 0.24385 D23 D24 D22 D29 D30 1 -0.20960 -0.20204 -0.19691 -0.18444 -0.17688 RFO step: Lambda0=9.362332619D-08 Lambda=-9.24456924D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265653 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06715 0.00000 0.00000 0.00001 0.00001 2.06716 R2 2.06699 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R3 2.87657 -0.00001 0.00000 -0.00005 -0.00005 2.87652 R4 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R5 2.71254 0.00008 0.00000 -0.00002 -0.00002 2.71252 R6 2.06893 -0.00000 0.00000 -0.00001 -0.00001 2.06892 R7 2.30909 -0.00000 0.00000 0.00040 0.00040 2.30949 R8 2.83024 0.00004 0.00000 0.00004 0.00004 2.83028 R9 2.04928 -0.00000 0.00000 -0.00002 -0.00002 2.04926 R10 4.28554 -0.00003 0.00000 0.00066 0.00066 4.28621 R11 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R12 2.07152 -0.00001 0.00000 -0.00004 -0.00004 2.07148 R13 2.06133 -0.00000 0.00000 -0.00001 -0.00001 2.06132 R14 2.82746 0.00007 0.00000 -0.00022 -0.00022 2.82723 R15 2.61000 0.00008 0.00000 0.00024 0.00024 2.61023 R16 2.90314 -0.00014 0.00000 -0.00040 -0.00040 2.90275 R17 2.09813 0.00000 0.00000 -0.00002 -0.00002 2.09811 R18 2.10808 -0.00001 0.00000 -0.00002 -0.00002 2.10805 R19 2.06795 0.00000 0.00000 0.00002 0.00002 2.06796 R20 2.07220 0.00001 0.00000 0.00002 0.00002 2.07222 R21 2.06787 -0.00001 0.00000 -0.00002 -0.00002 2.06785 A1 1.87903 0.00000 0.00000 -0.00000 -0.00000 1.87902 A2 1.94830 -0.00000 0.00000 -0.00001 -0.00001 1.94829 A3 1.88562 -0.00000 0.00000 -0.00010 -0.00010 1.88552 A4 1.93876 0.00000 0.00000 0.00002 0.00002 1.93878 A5 1.87611 0.00000 0.00000 0.00004 0.00004 1.87615 A6 1.93323 0.00000 0.00000 0.00004 0.00004 1.93327 A7 2.05212 -0.00003 0.00000 -0.00011 -0.00011 2.05201 A8 1.96123 0.00000 0.00000 -0.00006 -0.00006 1.96117 A9 1.89000 -0.00001 0.00000 -0.00008 -0.00008 1.88992 A10 1.95045 0.00002 0.00000 0.00019 0.00019 1.95064 A11 1.79688 0.00003 0.00000 0.00032 0.00032 1.79720 A12 1.78358 -0.00001 0.00000 -0.00026 -0.00026 1.78331 A13 2.07915 0.00003 0.00000 0.00024 0.00024 2.07939 A14 2.02305 -0.00002 0.00000 -0.00002 -0.00002 2.02303 A15 1.91268 0.00000 0.00000 -0.00001 -0.00001 1.91266 A16 2.00639 0.00000 0.00000 0.00024 0.00024 2.00663 A17 1.76233 -0.00002 0.00000 -0.00033 -0.00033 1.76199 A18 1.58139 -0.00000 0.00000 -0.00042 -0.00042 1.58097 A19 1.95729 -0.00001 0.00000 -0.00007 -0.00007 1.95722 A20 1.87625 0.00003 0.00000 0.00015 0.00015 1.87640 A21 1.94632 -0.00000 0.00000 -0.00001 -0.00001 1.94631 A22 1.89178 -0.00000 0.00000 0.00013 0.00013 1.89191 A23 1.90839 -0.00000 0.00000 -0.00008 -0.00008 1.90831 A24 1.88124 -0.00001 0.00000 -0.00012 -0.00012 1.88112 A25 1.81412 0.00006 0.00000 0.00042 0.00042 1.81454 A26 1.98834 0.00004 0.00000 0.00023 0.00023 1.98856 A27 1.95148 -0.00002 0.00000 -0.00024 -0.00024 1.95125 A28 1.94211 -0.00001 0.00000 -0.00008 -0.00008 1.94203 A29 1.88027 -0.00001 0.00000 0.00001 0.00001 1.88028 A30 1.86889 -0.00000 0.00000 0.00015 0.00015 1.86903 A31 1.82324 -0.00000 0.00000 -0.00008 -0.00008 1.82316 A32 1.92849 0.00000 0.00000 0.00007 0.00007 1.92856 A33 1.94533 0.00003 0.00000 0.00023 0.00023 1.94557 A34 1.92821 0.00001 0.00000 -0.00007 -0.00007 1.92813 A35 1.88770 -0.00001 0.00000 -0.00007 -0.00007 1.88762 A36 1.88279 -0.00000 0.00000 -0.00004 -0.00004 1.88274 A37 1.88949 -0.00002 0.00000 -0.00013 -0.00013 1.88936 A38 3.19502 -0.00024 0.00000 -0.00091 -0.00091 3.19411 A39 3.14778 0.00022 0.00000 0.00068 0.00068 3.14845 D1 1.23679 -0.00001 0.00000 0.00153 0.00153 1.23832 D2 -1.06430 -0.00002 0.00000 0.00143 0.00143 -1.06287 D3 -3.02115 -0.00000 0.00000 0.00182 0.00182 -3.01933 D4 -0.86065 -0.00001 0.00000 0.00153 0.00153 -0.85912 D5 3.12145 -0.00002 0.00000 0.00142 0.00142 3.12287 D6 1.16460 -0.00000 0.00000 0.00181 0.00181 1.16641 D7 -2.94436 -0.00002 0.00000 0.00143 0.00143 -2.94293 D8 1.03773 -0.00002 0.00000 0.00132 0.00132 1.03906 D9 -0.91912 -0.00001 0.00000 0.00171 0.00171 -0.91740 D10 -3.11503 0.00002 0.00000 0.00077 0.00077 -3.11426 D11 0.65706 -0.00000 0.00000 -0.00004 -0.00004 0.65702 D12 -1.10020 0.00001 0.00000 0.00048 0.00048 -1.09972 D13 -0.80909 0.00001 0.00000 0.00077 0.00077 -0.80832 D14 2.96300 -0.00001 0.00000 -0.00005 -0.00005 2.96296 D15 1.20574 0.00000 0.00000 0.00047 0.00047 1.20622 D16 1.09281 0.00003 0.00000 0.00070 0.00070 1.09351 D17 -1.41828 0.00000 0.00000 -0.00011 -0.00011 -1.41840 D18 3.10764 0.00001 0.00000 0.00041 0.00041 3.10805 D19 -1.48037 0.00003 0.00000 0.00341 0.00341 -1.47696 D20 0.70756 0.00006 0.00000 0.00358 0.00358 0.71114 D21 2.74133 0.00002 0.00000 0.00355 0.00355 2.74488 D22 3.02504 -0.00002 0.00000 0.00146 0.00146 3.02650 D23 -1.18044 -0.00001 0.00000 0.00167 0.00167 -1.17876 D24 0.87808 -0.00001 0.00000 0.00162 0.00162 0.87969 D25 -0.74131 -0.00000 0.00000 0.00217 0.00217 -0.73913 D26 1.33640 0.00000 0.00000 0.00239 0.00239 1.33879 D27 -2.88827 0.00001 0.00000 0.00233 0.00233 -2.88594 D28 0.93182 -0.00002 0.00000 0.00159 0.00159 0.93341 D29 3.00953 -0.00001 0.00000 0.00181 0.00181 3.01134 D30 -1.21515 -0.00001 0.00000 0.00175 0.00175 -1.21339 D31 2.01070 0.00001 0.00000 -0.00103 -0.00103 2.00967 D32 -2.13550 0.00001 0.00000 -0.00103 -0.00103 -2.13653 D33 -0.10405 -0.00001 0.00000 -0.00133 -0.00133 -0.10539 D34 1.04503 0.00000 0.00000 0.00194 0.00194 1.04697 D35 -3.13869 0.00001 0.00000 0.00205 0.00205 -3.13664 D36 -1.03715 0.00000 0.00000 0.00199 0.00199 -1.03516 D37 -1.13057 0.00001 0.00000 0.00207 0.00207 -1.12849 D38 0.96890 0.00001 0.00000 0.00218 0.00218 0.97108 D39 3.07044 0.00001 0.00000 0.00213 0.00213 3.07257 D40 -3.08313 0.00001 0.00000 0.00209 0.00209 -3.08104 D41 -0.98367 0.00002 0.00000 0.00220 0.00220 -0.98147 D42 1.11787 0.00001 0.00000 0.00214 0.00214 1.12002 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009558 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-4.154161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041994 -0.015013 -0.000906 2 1 0 -0.060262 -0.039603 1.092562 3 1 0 1.005639 -0.012684 -0.315305 4 6 0 -0.780366 1.198821 -0.547230 5 6 0 -0.169104 2.484986 -0.366882 6 6 0 -0.881890 3.706726 -0.859277 7 1 0 -0.375727 4.623936 -0.563926 8 1 0 -0.900364 3.658942 -1.954261 9 1 0 -1.914740 3.735475 -0.509642 10 1 0 0.910535 2.514389 -0.464284 11 1 0 -1.836905 1.207693 -0.260374 12 1 0 -0.492873 -0.940091 -0.367553 13 1 0 -0.844262 1.093520 -1.763137 14 8 0 -0.930843 0.886385 -3.242303 15 6 0 0.268510 1.378900 -3.718647 16 6 0 1.169453 0.312710 -4.359774 17 1 0 0.663651 -0.155757 -5.209621 18 1 0 2.110778 0.745710 -4.718789 19 1 0 1.407529 -0.472742 -3.636046 20 1 0 0.115264 2.185814 -4.465713 21 1 0 0.859657 1.861328 -2.904876 22 17 0 -0.004980 2.945028 1.848064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093896 0.000000 3 H 1.093795 1.766057 0.000000 4 C 1.522189 2.177421 2.170564 0.000000 5 C 2.529840 2.918111 2.760623 1.435404 0.000000 6 C 3.910699 4.303455 4.206267 2.529281 1.497720 7 H 4.684892 4.959038 4.844402 3.448974 2.157922 8 H 4.248570 4.864991 4.449704 2.836605 2.105395 9 H 4.222813 4.500818 4.755531 2.778997 2.152057 10 H 2.742245 3.144693 2.533246 2.144002 1.084423 11 H 2.187244 2.557859 3.093928 1.094824 2.103421 12 H 1.092471 1.769171 1.763052 2.165614 3.440346 13 H 2.231129 3.170747 2.596543 1.222129 2.083637 14 O 3.479832 4.517346 3.622928 2.717292 3.376954 15 C 3.982587 5.026725 3.750013 3.345213 3.556580 16 C 4.535939 5.600383 4.060843 4.372926 4.738535 17 H 5.258180 6.344687 4.908335 5.065368 5.578452 18 H 5.241331 6.253154 4.602952 5.095677 5.211721 19 H 3.940162 4.970085 3.376461 4.137848 4.682025 20 H 4.980248 5.989800 4.780381 4.138938 4.119561 21 H 3.573048 4.520984 3.199861 2.947386 2.808686 22 Cl 3.490259 3.079264 3.801260 3.063968 2.268163 6 7 8 9 10 6 C 0.000000 7 H 1.088443 0.000000 8 H 1.096182 1.771860 0.000000 9 H 1.090803 1.777884 1.766844 0.000000 10 H 2.188716 2.472769 2.609481 3.078196 0.000000 11 H 2.741515 3.727989 3.123298 2.541235 3.049174 12 H 4.688927 5.568723 4.882090 4.889050 3.729926 13 H 2.765361 3.757854 2.573143 3.114016 2.604841 14 O 3.692632 4.631538 3.057295 4.068513 3.709240 15 C 3.862407 4.571385 3.110935 4.540675 3.506053 16 C 5.289691 5.948337 4.611714 6.004255 4.482106 17 H 6.019382 6.745980 5.253136 6.624167 5.450583 18 H 5.711349 6.203727 5.019612 6.546785 4.761262 19 H 5.515418 6.212411 5.022508 6.206525 4.385205 20 H 4.039043 4.627035 3.083666 4.708806 4.092902 21 H 3.259288 3.825993 2.689380 4.116656 2.526968 22 Cl 2.945989 2.962073 3.971028 3.135406 2.524000 11 12 13 14 15 11 H 0.000000 12 H 2.535919 0.000000 13 H 1.804625 2.491326 0.000000 14 O 3.133063 3.433951 1.496106 0.000000 15 C 4.052374 4.145751 2.267977 1.381275 0.000000 16 C 5.161808 4.502296 3.377460 2.447262 1.536068 17 H 5.710238 5.039678 3.963931 2.738396 2.175847 18 H 5.972863 5.343611 4.193937 3.383971 2.189786 19 H 4.974472 3.809591 3.321374 2.733175 2.175492 20 H 4.738413 5.189993 3.068829 2.068716 1.110272 21 H 3.833025 4.014386 2.190077 2.066461 1.115533 22 Cl 3.289346 4.499017 4.144062 5.568400 5.789285 16 17 18 19 20 16 C 0.000000 17 H 1.094320 0.000000 18 H 1.096573 1.774185 0.000000 19 H 1.094257 1.769173 1.775252 0.000000 20 H 2.151989 2.517356 2.473867 3.070215 0.000000 21 H 2.147305 3.069022 2.469855 2.506522 1.759438 22 Cl 6.844389 7.737755 7.241339 6.614514 6.360397 21 22 21 H 0.000000 22 Cl 4.951005 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.307497 2.024935 0.262871 2 1 0 -1.307816 2.467593 0.257925 3 1 0 0.091098 2.094320 -0.753345 4 6 0 -0.335452 0.580617 0.742685 5 6 0 -0.918681 -0.398290 -0.130225 6 6 0 -0.996608 -1.824123 0.321540 7 1 0 -1.558814 -2.444625 -0.373880 8 1 0 0.028331 -2.208785 0.377678 9 1 0 -1.437746 -1.905192 1.315861 10 1 0 -0.726817 -0.263343 -1.188975 11 1 0 -0.713789 0.488797 1.765949 12 1 0 0.329143 2.635112 0.907749 13 1 0 0.817668 0.192652 0.858421 14 8 0 2.249090 -0.209565 1.024516 15 6 0 2.629457 -0.617666 -0.239088 16 6 0 3.713427 0.263059 -0.878491 17 1 0 4.618776 0.263419 -0.263773 18 1 0 3.980907 -0.093436 -1.880408 19 1 0 3.365263 1.296904 -0.964191 20 1 0 2.999985 -1.664285 -0.240211 21 1 0 1.761070 -0.628867 -0.939226 22 17 0 -3.114580 0.075004 -0.444203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5878434 0.6182236 0.5616268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6959441246 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000899 0.000034 0.000136 Ang= -0.10 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. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1279 192. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1276 814. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -772.720325506 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000013252 -0.000010390 -0.000004359 2 1 -0.000002382 -0.000005395 -0.000010657 3 1 -0.000024106 -0.000034046 -0.000026180 4 6 -0.000111911 0.000056304 -0.000008080 5 6 0.000002596 0.000013506 0.000032400 6 6 0.000017709 0.000006099 0.000021007 7 1 0.000024362 -0.000005128 0.000032890 8 1 0.000036502 0.000021055 -0.000000725 9 1 0.000019670 0.000003225 0.000002014 10 1 0.000004478 -0.000022776 -0.000006753 11 1 -0.000018011 -0.000009879 -0.000041046 12 1 -0.000044824 -0.000006615 -0.000002183 13 1 0.000177241 -0.000112244 0.000056828 14 8 -0.000109167 0.000095104 -0.000015771 15 6 0.000091350 -0.000031588 -0.000019058 16 6 -0.000060497 0.000050034 0.000011526 17 1 -0.000000106 0.000012265 -0.000016198 18 1 0.000001832 -0.000003838 0.000006928 19 1 -0.000015064 -0.000013282 -0.000007392 20 1 0.000006163 0.000016933 0.000002196 21 1 0.000001062 0.000005664 -0.000000009 22 17 0.000016355 -0.000025005 -0.000007378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177241 RMS 0.000041923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190200 RMS 0.000028312 Search for a saddle point. Step number 24 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 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00461 0.00314 0.00358 0.00752 0.01712 Eigenvalues --- 0.01899 0.02656 0.03551 0.04861 0.05521 Eigenvalues --- 0.05588 0.05615 0.05648 0.05970 0.06057 Eigenvalues --- 0.06166 0.06921 0.06927 0.07326 0.07986 Eigenvalues --- 0.10132 0.12320 0.12680 0.12985 0.14151 Eigenvalues --- 0.15722 0.15813 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16026 0.16622 Eigenvalues --- 0.17533 0.17746 0.21947 0.22238 0.22905 Eigenvalues --- 0.24745 0.30120 0.32000 0.32557 0.34094 Eigenvalues --- 0.34272 0.34377 0.34400 0.34542 0.34726 Eigenvalues --- 0.34736 0.34801 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39763 0.41464 0.47966 0.48547 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D21 1 0.36319 -0.31781 -0.24709 -0.23865 0.23336 D22 D29 D30 D19 D20 1 -0.23123 -0.22327 -0.21483 0.21447 0.20757 RFO step: Lambda0=5.188431316D-08 Lambda=-3.26128947D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136538 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06716 -0.00000 0.00000 0.00000 0.00000 2.06717 R2 2.06697 0.00000 0.00000 -0.00000 -0.00000 2.06697 R3 2.87652 0.00001 0.00000 0.00003 0.00003 2.87655 R4 2.06447 0.00000 0.00000 0.00001 0.00001 2.06448 R5 2.71252 0.00002 0.00000 -0.00016 -0.00016 2.71236 R6 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 R7 2.30949 -0.00005 0.00000 0.00016 0.00016 2.30965 R8 2.83028 0.00000 0.00000 -0.00007 -0.00007 2.83021 R9 2.04926 -0.00000 0.00000 -0.00001 -0.00001 2.04925 R10 4.28621 -0.00002 0.00000 0.00075 0.00075 4.28696 R11 2.05686 -0.00000 0.00000 -0.00001 -0.00001 2.05685 R12 2.07148 0.00001 0.00000 0.00003 0.00003 2.07151 R13 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R14 2.82723 0.00001 0.00000 -0.00078 -0.00078 2.82645 R15 2.61023 0.00003 0.00000 0.00015 0.00015 2.61039 R16 2.90275 -0.00005 0.00000 -0.00019 -0.00019 2.90255 R17 2.09811 0.00000 0.00000 -0.00002 -0.00002 2.09809 R18 2.10805 -0.00000 0.00000 -0.00002 -0.00002 2.10803 R19 2.06796 0.00000 0.00000 0.00001 0.00001 2.06798 R20 2.07222 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R21 2.06785 0.00001 0.00000 0.00004 0.00004 2.06788 A1 1.87902 -0.00000 0.00000 -0.00002 -0.00002 1.87900 A2 1.94829 0.00000 0.00000 -0.00001 -0.00001 1.94828 A3 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 A4 1.93878 0.00000 0.00000 0.00002 0.00002 1.93880 A5 1.87615 -0.00000 0.00000 -0.00001 -0.00001 1.87614 A6 1.93327 -0.00000 0.00000 0.00001 0.00001 1.93329 A7 2.05201 -0.00001 0.00000 0.00004 0.00004 2.05205 A8 1.96117 -0.00000 0.00000 0.00011 0.00011 1.96128 A9 1.88992 0.00001 0.00000 -0.00001 -0.00001 1.88991 A10 1.95064 0.00002 0.00000 0.00020 0.00020 1.95084 A11 1.79720 -0.00001 0.00000 -0.00024 -0.00024 1.79695 A12 1.78331 -0.00000 0.00000 -0.00018 -0.00018 1.78313 A13 2.07939 0.00000 0.00000 0.00008 0.00008 2.07947 A14 2.02303 -0.00000 0.00000 0.00002 0.00002 2.02305 A15 1.91266 0.00000 0.00000 0.00006 0.00006 1.91272 A16 2.00663 -0.00000 0.00000 0.00004 0.00004 2.00667 A17 1.76199 -0.00000 0.00000 -0.00009 -0.00009 1.76190 A18 1.58097 -0.00000 0.00000 -0.00021 -0.00021 1.58076 A19 1.95722 -0.00000 0.00000 -0.00001 -0.00001 1.95721 A20 1.87640 0.00000 0.00000 -0.00004 -0.00004 1.87635 A21 1.94631 -0.00001 0.00000 -0.00002 -0.00002 1.94629 A22 1.89191 -0.00000 0.00000 0.00004 0.00004 1.89195 A23 1.90831 0.00000 0.00000 0.00002 0.00002 1.90833 A24 1.88112 0.00000 0.00000 0.00002 0.00002 1.88114 A25 1.81454 -0.00001 0.00000 -0.00003 -0.00003 1.81451 A26 1.98856 -0.00000 0.00000 -0.00001 -0.00001 1.98856 A27 1.95125 -0.00000 0.00000 -0.00014 -0.00014 1.95111 A28 1.94203 -0.00000 0.00000 -0.00006 -0.00006 1.94196 A29 1.88028 0.00000 0.00000 0.00007 0.00007 1.88035 A30 1.86903 0.00001 0.00000 0.00017 0.00017 1.86920 A31 1.82316 -0.00000 0.00000 -0.00002 -0.00002 1.82313 A32 1.92856 0.00002 0.00000 0.00020 0.00020 1.92877 A33 1.94557 -0.00001 0.00000 -0.00003 -0.00003 1.94553 A34 1.92813 0.00000 0.00000 -0.00001 -0.00001 1.92812 A35 1.88762 -0.00000 0.00000 -0.00005 -0.00005 1.88757 A36 1.88274 -0.00001 0.00000 -0.00005 -0.00005 1.88270 A37 1.88936 -0.00000 0.00000 -0.00007 -0.00007 1.88930 A38 3.19411 -0.00019 0.00000 -0.00026 -0.00026 3.19385 A39 3.14845 0.00018 0.00000 0.00054 0.00054 3.14899 D1 1.23832 -0.00001 0.00000 0.00045 0.00045 1.23877 D2 -1.06287 -0.00002 0.00000 -0.00002 -0.00002 -1.06289 D3 -3.01933 -0.00002 0.00000 0.00015 0.00015 -3.01918 D4 -0.85912 -0.00001 0.00000 0.00047 0.00047 -0.85865 D5 3.12287 -0.00002 0.00000 0.00000 0.00000 3.12287 D6 1.16641 -0.00002 0.00000 0.00017 0.00017 1.16658 D7 -2.94293 -0.00000 0.00000 0.00046 0.00046 -2.94247 D8 1.03906 -0.00002 0.00000 -0.00000 -0.00000 1.03905 D9 -0.91740 -0.00002 0.00000 0.00017 0.00017 -0.91724 D10 -3.11426 -0.00000 0.00000 0.00022 0.00022 -3.11404 D11 0.65702 0.00000 0.00000 -0.00002 -0.00002 0.65700 D12 -1.09972 0.00000 0.00000 0.00020 0.00020 -1.09953 D13 -0.80832 0.00000 0.00000 0.00065 0.00065 -0.80768 D14 2.96296 0.00001 0.00000 0.00041 0.00041 2.96337 D15 1.20622 0.00001 0.00000 0.00062 0.00062 1.20684 D16 1.09351 0.00000 0.00000 0.00039 0.00039 1.09390 D17 -1.41840 0.00000 0.00000 0.00015 0.00015 -1.41825 D18 3.10805 0.00000 0.00000 0.00036 0.00036 3.10841 D19 -1.47696 0.00001 0.00000 0.00201 0.00201 -1.47495 D20 0.71114 0.00004 0.00000 0.00206 0.00206 0.71320 D21 2.74488 -0.00000 0.00000 0.00200 0.00200 2.74688 D22 3.02650 -0.00001 0.00000 0.00001 0.00001 3.02651 D23 -1.17876 -0.00001 0.00000 0.00003 0.00003 -1.17874 D24 0.87969 -0.00001 0.00000 0.00001 0.00001 0.87970 D25 -0.73913 -0.00001 0.00000 0.00024 0.00024 -0.73889 D26 1.33879 -0.00001 0.00000 0.00026 0.00026 1.33905 D27 -2.88594 -0.00001 0.00000 0.00024 0.00024 -2.88570 D28 0.93341 -0.00001 0.00000 -0.00003 -0.00003 0.93338 D29 3.01134 -0.00001 0.00000 -0.00002 -0.00002 3.01132 D30 -1.21339 -0.00001 0.00000 -0.00003 -0.00003 -1.21343 D31 2.00967 -0.00000 0.00000 -0.00110 -0.00110 2.00857 D32 -2.13653 -0.00000 0.00000 -0.00112 -0.00112 -2.13765 D33 -0.10539 -0.00001 0.00000 -0.00127 -0.00127 -0.10666 D34 1.04697 0.00000 0.00000 0.00116 0.00116 1.04812 D35 -3.13664 0.00000 0.00000 0.00120 0.00120 -3.13544 D36 -1.03516 -0.00000 0.00000 0.00109 0.00109 -1.03407 D37 -1.12849 0.00001 0.00000 0.00129 0.00129 -1.12721 D38 0.97108 0.00001 0.00000 0.00133 0.00133 0.97241 D39 3.07257 0.00000 0.00000 0.00122 0.00122 3.07379 D40 -3.08104 0.00000 0.00000 0.00120 0.00120 -3.07984 D41 -0.98147 0.00000 0.00000 0.00125 0.00125 -0.98022 D42 1.12002 -0.00000 0.00000 0.00113 0.00113 1.12115 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005101 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-1.371224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041183 -0.014694 -0.001801 2 1 0 -0.059665 -0.039893 1.091649 3 1 0 1.006520 -0.011617 -0.315961 4 6 0 -0.780124 1.199047 -0.547607 5 6 0 -0.169422 2.485340 -0.366959 6 6 0 -0.882835 3.706995 -0.858544 7 1 0 -0.376912 4.624261 -0.562969 8 1 0 -0.901676 3.659641 -1.953555 9 1 0 -1.915567 3.735175 -0.508516 10 1 0 0.910186 2.515258 -0.464505 11 1 0 -1.836745 1.207269 -0.261033 12 1 0 -0.491462 -0.939830 -0.369059 13 1 0 -0.843868 1.094281 -1.763653 14 8 0 -0.930997 0.888220 -3.242519 15 6 0 0.269181 1.379058 -3.718750 16 6 0 1.168862 0.311553 -4.359215 17 1 0 0.663315 -0.155883 -5.209789 18 1 0 2.111337 0.743027 -4.717032 19 1 0 1.404830 -0.474523 -3.635444 20 1 0 0.117014 2.185868 -4.466136 21 1 0 0.860598 1.861157 -2.904997 22 17 0 -0.004679 2.944762 1.848478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093897 0.000000 3 H 1.093795 1.766045 0.000000 4 C 1.522204 2.177428 2.170590 0.000000 5 C 2.529813 2.918285 2.760477 1.435319 0.000000 6 C 3.910672 4.303491 4.206202 2.529236 1.497683 7 H 4.684818 4.959106 4.844198 3.448899 2.157882 8 H 4.248591 4.865059 4.449838 2.836544 2.105341 9 H 4.222747 4.500670 4.755430 2.778975 2.152010 10 H 2.742235 3.144999 2.533070 2.143936 1.084418 11 H 2.187336 2.557963 3.094003 1.094825 2.103486 12 H 1.092477 1.769181 1.763051 2.165641 3.440277 13 H 2.231199 3.170816 2.596682 1.222214 2.083429 14 O 3.479838 4.517258 3.623316 2.716970 3.376334 15 C 3.981781 5.026082 3.749216 3.345085 3.556787 16 C 4.534059 5.598634 4.059395 4.372018 4.738613 17 H 5.257317 6.343837 4.907968 5.065105 5.578755 18 H 5.238405 6.250359 4.599949 5.094370 5.211588 19 H 3.937735 4.967802 3.375189 4.136374 4.682099 20 H 4.979737 5.989507 4.779551 4.139267 4.120070 21 H 3.572194 4.520404 3.198700 2.947481 2.809303 22 Cl 3.490450 3.079607 3.800986 3.064320 2.268561 6 7 8 9 10 6 C 0.000000 7 H 1.088439 0.000000 8 H 1.096196 1.771891 0.000000 9 H 1.090802 1.777891 1.766866 0.000000 10 H 2.188705 2.472692 2.609545 3.078151 0.000000 11 H 2.741458 3.728017 3.122997 2.541214 3.049240 12 H 4.688897 5.568647 4.882011 4.889089 3.729794 13 H 2.765324 3.757719 2.573029 3.114198 2.604547 14 O 3.692039 4.630874 3.056642 4.068084 3.708715 15 C 3.863575 4.572497 3.112536 4.542028 3.505988 16 C 5.290859 5.949819 4.613461 6.005229 4.482409 17 H 6.020444 6.747205 5.254568 6.625174 5.451024 18 H 5.712977 6.205772 5.022121 6.548322 4.761046 19 H 5.516311 6.213880 5.023946 6.206793 4.386151 20 H 4.040822 4.628653 3.085904 4.711103 4.092758 21 H 3.261081 3.827698 2.691728 4.118514 2.527115 22 Cl 2.946205 2.962153 3.971285 3.135548 2.524151 11 12 13 14 15 11 H 0.000000 12 H 2.536039 0.000000 13 H 1.804560 2.491323 0.000000 14 O 3.132320 3.433909 1.495693 0.000000 15 C 4.052190 4.144425 2.267682 1.381357 0.000000 16 C 5.160530 4.499331 3.376489 2.447236 1.535965 17 H 5.709524 5.037931 3.963630 2.739003 2.175910 18 H 5.971499 5.339611 4.192739 3.383943 2.189667 19 H 4.972211 3.805484 3.319847 2.732681 2.175409 20 H 4.738957 5.189053 3.068920 2.068685 1.110262 21 H 3.833246 4.013051 2.189970 2.066480 1.115521 22 Cl 3.290195 4.499387 4.144395 5.568274 5.789685 16 17 18 19 20 16 C 0.000000 17 H 1.094326 0.000000 18 H 1.096569 1.774153 0.000000 19 H 1.094276 1.769163 1.775222 0.000000 20 H 2.151946 2.516995 2.474281 3.070212 0.000000 21 H 2.147335 3.069110 2.469420 2.507019 1.759405 22 Cl 6.844445 7.738174 7.240931 6.614501 6.361216 21 22 21 H 0.000000 22 Cl 4.951609 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.306450 2.024276 0.264266 2 1 0 -1.306515 2.467517 0.260169 3 1 0 0.091615 2.094142 -0.752125 4 6 0 -0.334995 0.579631 0.743108 5 6 0 -0.918714 -0.398408 -0.130304 6 6 0 -0.997509 -1.824441 0.320559 7 1 0 -1.560042 -2.444170 -0.375279 8 1 0 0.027228 -2.209703 0.376514 9 1 0 -1.438750 -1.905844 1.314807 10 1 0 -0.726949 -0.262878 -1.188992 11 1 0 -0.712802 0.487214 1.766515 12 1 0 0.330908 2.633648 0.909206 13 1 0 0.818046 0.190949 0.858127 14 8 0 2.248709 -0.212504 1.024036 15 6 0 2.629604 -0.617582 -0.240471 16 6 0 3.713361 0.264954 -0.877487 17 1 0 4.619047 0.263428 -0.263255 18 1 0 3.980362 -0.088441 -1.880625 19 1 0 3.365244 1.299103 -0.959884 20 1 0 3.000500 -1.664055 -0.243745 21 1 0 1.761355 -0.627633 -0.940778 22 17 0 -3.114747 0.076246 -0.444175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5881251 0.6182188 0.5616077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6933602374 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000565 -0.000007 0.000080 Ang= -0.07 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1127 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1498 737. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720327100 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000022909 -0.000007853 -0.000012762 2 1 -0.000003656 -0.000005017 -0.000011221 3 1 -0.000025289 -0.000031390 -0.000027019 4 6 -0.000083938 0.000058678 0.000038006 5 6 -0.000002147 -0.000010877 0.000012374 6 6 0.000015240 0.000008119 0.000014135 7 1 0.000023638 -0.000003007 0.000031140 8 1 0.000034300 0.000025482 0.000003197 9 1 0.000018441 0.000005880 -0.000001312 10 1 0.000006317 -0.000023643 -0.000001702 11 1 -0.000010732 -0.000006901 -0.000033798 12 1 -0.000043917 -0.000004021 0.000000436 13 1 0.000151610 -0.000107260 -0.000007754 14 8 -0.000083894 0.000085611 -0.000001614 15 6 0.000033316 -0.000002263 -0.000007811 16 6 -0.000015913 0.000015287 -0.000001431 17 1 -0.000009069 0.000017547 -0.000007454 18 1 0.000003183 -0.000002258 0.000000342 19 1 -0.000017426 -0.000001803 -0.000007508 20 1 0.000012517 0.000013288 0.000004420 21 1 0.000003739 -0.000004415 -0.000000161 22 17 0.000016590 -0.000019184 0.000017498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151610 RMS 0.000034006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161094 RMS 0.000023718 Search for a saddle point. Step number 25 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 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00533 0.00299 0.00514 0.00691 0.01668 Eigenvalues --- 0.01903 0.02652 0.03554 0.04859 0.05519 Eigenvalues --- 0.05574 0.05615 0.05647 0.05952 0.06058 Eigenvalues --- 0.06166 0.06921 0.06926 0.07326 0.07983 Eigenvalues --- 0.10124 0.12322 0.12679 0.12977 0.14151 Eigenvalues --- 0.15705 0.15818 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16030 0.16610 Eigenvalues --- 0.17531 0.17745 0.21921 0.22243 0.22904 Eigenvalues --- 0.24730 0.30121 0.32000 0.32554 0.34093 Eigenvalues --- 0.34272 0.34377 0.34400 0.34542 0.34726 Eigenvalues --- 0.34736 0.34799 0.34812 0.34841 0.34990 Eigenvalues --- 0.35466 0.39762 0.41367 0.47272 0.48533 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D22 1 0.38011 -0.32627 -0.24907 -0.24023 -0.23202 D29 D21 D30 D28 D19 1 -0.22640 0.22165 -0.21756 -0.20935 0.19997 RFO step: Lambda0=8.365903905D-09 Lambda=-4.15075668D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131001 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00000 0.00000 -0.00001 -0.00001 2.06716 R2 2.06697 0.00000 0.00000 -0.00001 -0.00001 2.06697 R3 2.87655 -0.00001 0.00000 -0.00000 -0.00000 2.87654 R4 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R5 2.71236 0.00000 0.00000 0.00006 0.00006 2.71242 R6 2.06892 -0.00000 0.00000 -0.00002 -0.00002 2.06890 R7 2.30965 0.00000 0.00000 -0.00012 -0.00012 2.30953 R8 2.83021 0.00002 0.00000 0.00002 0.00002 2.83024 R9 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R10 4.28696 0.00001 0.00000 -0.00058 -0.00058 4.28638 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.07151 0.00001 0.00000 0.00002 0.00002 2.07153 R13 2.06132 -0.00000 0.00000 -0.00001 -0.00001 2.06131 R14 2.82645 -0.00000 0.00000 0.00038 0.00038 2.82683 R15 2.61039 0.00002 0.00000 0.00017 0.00017 2.61056 R16 2.90255 -0.00002 0.00000 -0.00022 -0.00022 2.90233 R17 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 R18 2.10803 -0.00001 0.00000 -0.00002 -0.00002 2.10801 R19 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 R20 2.07222 0.00000 0.00000 0.00002 0.00002 2.07224 R21 2.06788 0.00000 0.00000 0.00002 0.00002 2.06790 A1 1.87900 0.00000 0.00000 0.00002 0.00002 1.87902 A2 1.94828 -0.00000 0.00000 -0.00001 -0.00001 1.94827 A3 1.88553 0.00000 0.00000 0.00000 0.00000 1.88553 A4 1.93880 -0.00000 0.00000 0.00001 0.00001 1.93881 A5 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A6 1.93329 -0.00000 0.00000 -0.00002 -0.00002 1.93326 A7 2.05205 -0.00001 0.00000 -0.00003 -0.00003 2.05203 A8 1.96128 -0.00000 0.00000 0.00002 0.00002 1.96130 A9 1.88991 0.00000 0.00000 -0.00007 -0.00007 1.88984 A10 1.95084 0.00001 0.00000 0.00012 0.00012 1.95096 A11 1.79695 -0.00000 0.00000 -0.00009 -0.00009 1.79686 A12 1.78313 -0.00000 0.00000 0.00003 0.00003 1.78316 A13 2.07947 0.00001 0.00000 -0.00002 -0.00002 2.07945 A14 2.02305 -0.00000 0.00000 -0.00011 -0.00011 2.02294 A15 1.91272 -0.00000 0.00000 0.00016 0.00016 1.91288 A16 2.00667 -0.00000 0.00000 -0.00004 -0.00004 2.00663 A17 1.76190 -0.00000 0.00000 0.00006 0.00006 1.76196 A18 1.58076 -0.00000 0.00000 0.00004 0.00004 1.58080 A19 1.95721 -0.00000 0.00000 -0.00001 -0.00001 1.95720 A20 1.87635 0.00001 0.00000 0.00002 0.00002 1.87638 A21 1.94629 -0.00000 0.00000 -0.00002 -0.00002 1.94627 A22 1.89195 -0.00001 0.00000 0.00004 0.00004 1.89199 A23 1.90833 -0.00000 0.00000 -0.00002 -0.00002 1.90831 A24 1.88114 -0.00000 0.00000 -0.00002 -0.00002 1.88112 A25 1.81451 -0.00000 0.00000 0.00003 0.00003 1.81454 A26 1.98856 0.00001 0.00000 0.00008 0.00008 1.98864 A27 1.95111 -0.00000 0.00000 -0.00012 -0.00012 1.95099 A28 1.94196 -0.00000 0.00000 -0.00003 -0.00003 1.94194 A29 1.88035 -0.00000 0.00000 0.00002 0.00002 1.88038 A30 1.86920 -0.00000 0.00000 0.00010 0.00010 1.86930 A31 1.82313 0.00000 0.00000 -0.00006 -0.00006 1.82308 A32 1.92877 -0.00000 0.00000 0.00019 0.00019 1.92895 A33 1.94553 0.00000 0.00000 0.00007 0.00007 1.94561 A34 1.92812 -0.00000 0.00000 -0.00010 -0.00010 1.92803 A35 1.88757 0.00000 0.00000 -0.00005 -0.00005 1.88752 A36 1.88270 0.00000 0.00000 -0.00004 -0.00004 1.88266 A37 1.88930 0.00000 0.00000 -0.00008 -0.00008 1.88921 A38 3.19385 -0.00016 0.00000 -0.00030 -0.00030 3.19356 A39 3.14899 0.00016 0.00000 0.00100 0.00100 3.15000 D1 1.23877 -0.00001 0.00000 -0.00164 -0.00164 1.23714 D2 -1.06289 -0.00002 0.00000 -0.00182 -0.00182 -1.06471 D3 -3.01918 -0.00002 0.00000 -0.00182 -0.00182 -3.02100 D4 -0.85865 -0.00001 0.00000 -0.00166 -0.00166 -0.86031 D5 3.12287 -0.00002 0.00000 -0.00184 -0.00184 3.12103 D6 1.16658 -0.00002 0.00000 -0.00184 -0.00184 1.16474 D7 -2.94247 -0.00001 0.00000 -0.00165 -0.00165 -2.94412 D8 1.03905 -0.00002 0.00000 -0.00184 -0.00184 1.03721 D9 -0.91724 -0.00002 0.00000 -0.00184 -0.00184 -0.91907 D10 -3.11404 -0.00000 0.00000 0.00037 0.00037 -3.11367 D11 0.65700 -0.00000 0.00000 0.00065 0.00065 0.65765 D12 -1.09953 0.00000 0.00000 0.00056 0.00056 -1.09896 D13 -0.80768 0.00000 0.00000 0.00051 0.00051 -0.80717 D14 2.96337 -0.00000 0.00000 0.00079 0.00079 2.96416 D15 1.20684 0.00000 0.00000 0.00070 0.00070 1.20754 D16 1.09390 0.00000 0.00000 0.00054 0.00054 1.09443 D17 -1.41825 0.00000 0.00000 0.00082 0.00082 -1.41743 D18 3.10841 0.00000 0.00000 0.00073 0.00073 3.10914 D19 -1.47495 -0.00000 0.00000 0.00130 0.00130 -1.47365 D20 0.71320 0.00003 0.00000 0.00144 0.00144 0.71464 D21 2.74688 -0.00001 0.00000 0.00138 0.00138 2.74826 D22 3.02651 -0.00001 0.00000 0.00114 0.00114 3.02765 D23 -1.17874 -0.00001 0.00000 0.00120 0.00120 -1.17754 D24 0.87970 -0.00001 0.00000 0.00118 0.00118 0.88088 D25 -0.73889 -0.00001 0.00000 0.00083 0.00083 -0.73806 D26 1.33905 -0.00001 0.00000 0.00089 0.00089 1.33994 D27 -2.88570 -0.00001 0.00000 0.00088 0.00088 -2.88482 D28 0.93338 -0.00001 0.00000 0.00090 0.00090 0.93428 D29 3.01132 -0.00001 0.00000 0.00096 0.00096 3.01228 D30 -1.21343 -0.00001 0.00000 0.00094 0.00094 -1.21248 D31 2.00857 -0.00000 0.00000 -0.00037 -0.00037 2.00820 D32 -2.13765 -0.00000 0.00000 -0.00038 -0.00038 -2.13803 D33 -0.10666 -0.00000 0.00000 -0.00054 -0.00054 -0.10720 D34 1.04812 -0.00000 0.00000 0.00188 0.00188 1.05000 D35 -3.13544 0.00000 0.00000 0.00199 0.00199 -3.13345 D36 -1.03407 0.00000 0.00000 0.00187 0.00187 -1.03220 D37 -1.12721 -0.00000 0.00000 0.00197 0.00197 -1.12524 D38 0.97241 0.00000 0.00000 0.00208 0.00208 0.97450 D39 3.07379 0.00000 0.00000 0.00196 0.00196 3.07575 D40 -3.07984 -0.00000 0.00000 0.00197 0.00197 -3.07787 D41 -0.98022 0.00000 0.00000 0.00209 0.00209 -0.97813 D42 1.12115 0.00000 0.00000 0.00196 0.00196 1.12312 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004731 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-2.033549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040776 -0.014336 -0.001800 2 1 0 -0.058267 -0.038854 1.091678 3 1 0 1.006633 -0.011660 -0.316932 4 6 0 -0.779996 1.199202 -0.547672 5 6 0 -0.169846 2.485721 -0.366532 6 6 0 -0.883777 3.707239 -0.857745 7 1 0 -0.377653 4.624592 -0.562785 8 1 0 -0.903632 3.659655 -1.952737 9 1 0 -1.916189 3.735419 -0.506781 10 1 0 0.909728 2.516069 -0.464292 11 1 0 -1.836770 1.206867 -0.261678 12 1 0 -0.491583 -0.939604 -0.368077 13 1 0 -0.842990 1.094668 -1.763712 14 8 0 -0.930637 0.889254 -3.242839 15 6 0 0.270069 1.378958 -3.719170 16 6 0 1.168650 0.310759 -4.359741 17 1 0 0.663524 -0.154921 -5.211531 18 1 0 2.112387 0.740957 -4.715802 19 1 0 1.402326 -0.476532 -3.636531 20 1 0 0.118510 2.185944 -4.466488 21 1 0 0.861927 1.860565 -2.905461 22 17 0 -0.004932 2.944507 1.848709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093893 0.000000 3 H 1.093792 1.766050 0.000000 4 C 1.522201 2.177417 2.170593 0.000000 5 C 2.529816 2.917585 2.761064 1.435349 0.000000 6 C 3.910679 4.302898 4.206702 2.529262 1.497696 7 H 4.684853 4.958527 4.844743 3.448972 2.157886 8 H 4.248397 4.864367 4.450115 2.836074 2.105376 9 H 4.222895 4.500232 4.756000 2.779389 2.152006 10 H 2.742318 3.144152 2.533875 2.143889 1.084416 11 H 2.187342 2.558607 3.093995 1.094816 2.103592 12 H 1.092477 1.769180 1.763050 2.165624 3.440402 13 H 2.231092 3.170791 2.595812 1.222149 2.083330 14 O 3.480325 4.517793 3.622926 2.717109 3.376485 15 C 3.982051 5.026157 3.748542 3.345646 3.557897 16 C 4.534319 5.598708 4.058880 4.372462 4.740016 17 H 5.259002 6.345463 4.908701 5.066456 5.580458 18 H 5.237212 6.248733 4.597737 5.094033 5.212383 19 H 3.937949 4.967983 3.375265 4.136624 4.683968 20 H 4.979964 5.989507 4.778812 4.139817 4.121002 21 H 3.572306 4.520140 3.197913 2.948301 2.810967 22 Cl 3.490045 3.078373 3.801604 3.064222 2.268253 6 7 8 9 10 6 C 0.000000 7 H 1.088439 0.000000 8 H 1.096205 1.771926 0.000000 9 H 1.090799 1.777880 1.766861 0.000000 10 H 2.188688 2.472433 2.609891 3.078056 0.000000 11 H 2.741414 3.728342 3.121953 2.541645 3.049314 12 H 4.689002 5.568767 4.882019 4.889231 3.730228 13 H 2.765496 3.757543 2.572657 3.115316 2.604015 14 O 3.692141 4.630467 3.056176 4.069150 3.708610 15 C 3.865231 4.573451 3.114393 4.544456 3.506625 16 C 5.292685 5.951225 4.615531 6.007481 4.483854 17 H 6.022115 6.748232 5.256111 6.627543 5.452621 18 H 5.714931 6.207292 5.024908 6.550731 4.761590 19 H 5.518321 6.215924 5.025997 6.208736 4.388782 20 H 4.042517 4.629479 3.087967 4.713825 4.092991 21 H 3.263561 3.829430 2.694736 4.121488 2.528097 22 Cl 2.946017 2.962585 3.971156 3.134769 2.523913 11 12 13 14 15 11 H 0.000000 12 H 2.535387 0.000000 13 H 1.804520 2.491896 0.000000 14 O 3.131977 3.435367 1.495892 0.000000 15 C 4.052486 4.145560 2.267937 1.381447 0.000000 16 C 5.160395 4.500351 3.376474 2.447270 1.535847 17 H 5.710252 5.040738 3.964658 2.739963 2.175943 18 H 5.970941 5.339256 4.192160 3.384023 2.189625 19 H 4.971439 3.805800 3.319272 2.731864 2.175242 20 H 4.739424 5.190206 3.069261 2.068678 1.110262 21 H 3.834041 4.013882 2.190189 2.066531 1.115510 22 Cl 3.290707 4.498587 4.144132 5.568200 5.790324 16 17 18 19 20 16 C 0.000000 17 H 1.094329 0.000000 18 H 1.096581 1.774133 0.000000 19 H 1.094288 1.769149 1.775188 0.000000 20 H 2.151862 2.516303 2.475014 3.070146 0.000000 21 H 2.147302 3.069121 2.468706 2.507692 1.759360 22 Cl 6.845347 7.739526 7.240958 6.616021 6.361789 21 22 21 H 0.000000 22 Cl 4.952626 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.306473 2.023914 0.265020 2 1 0 -1.306704 2.466761 0.259963 3 1 0 0.092737 2.094345 -0.750880 4 6 0 -0.335004 0.579072 0.743261 5 6 0 -0.919232 -0.398516 -0.130367 6 6 0 -0.998462 -1.824661 0.320109 7 1 0 -1.560366 -2.444216 -0.376393 8 1 0 0.026222 -2.209956 0.376988 9 1 0 -1.440659 -1.906263 1.313912 10 1 0 -0.727295 -0.262797 -1.188998 11 1 0 -0.712216 0.486264 1.766843 12 1 0 0.329908 2.633263 0.910945 13 1 0 0.818000 0.190223 0.857396 14 8 0 2.248577 -0.214151 1.023605 15 6 0 2.630194 -0.617351 -0.241383 16 6 0 3.714294 0.265942 -0.876478 17 1 0 4.620410 0.262028 -0.262886 18 1 0 3.980405 -0.084755 -1.880812 19 1 0 3.366942 1.300605 -0.955753 20 1 0 3.001002 -1.663851 -0.245905 21 1 0 1.762303 -0.626431 -0.942131 22 17 0 -3.114777 0.076917 -0.444241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5884913 0.6180969 0.5614901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6798369547 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 0.000032 0.000037 Ang= -0.04 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1458 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1266 491. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720328178 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000023597 -0.000010948 -0.000011360 2 1 -0.000007024 -0.000007910 -0.000008602 3 1 -0.000021914 -0.000029545 -0.000022999 4 6 -0.000071336 0.000040538 0.000008713 5 6 0.000010489 0.000003911 0.000027947 6 6 0.000017204 0.000002624 0.000007233 7 1 0.000022122 -0.000002407 0.000032900 8 1 0.000038449 0.000022494 0.000007814 9 1 0.000015679 0.000004577 -0.000003714 10 1 0.000008990 -0.000024435 -0.000003071 11 1 -0.000009961 -0.000000030 -0.000016901 12 1 -0.000040391 -0.000001949 -0.000004228 13 1 0.000110560 -0.000089473 0.000011562 14 8 -0.000033218 0.000077844 -0.000029162 15 6 -0.000042114 0.000043417 0.000018379 16 6 0.000026201 -0.000030858 -0.000015502 17 1 -0.000017398 0.000015022 -0.000001628 18 1 -0.000007648 0.000003315 -0.000005141 19 1 -0.000013229 0.000004183 -0.000006171 20 1 0.000021924 0.000013602 0.000003410 21 1 0.000005576 -0.000011726 0.000007772 22 17 0.000010637 -0.000022247 0.000002748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110560 RMS 0.000028658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142562 RMS 0.000019820 Search for a saddle point. Step number 26 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 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00529 0.00284 0.00442 0.00680 0.01548 Eigenvalues --- 0.01922 0.02671 0.03553 0.04859 0.05519 Eigenvalues --- 0.05574 0.05615 0.05646 0.05955 0.06058 Eigenvalues --- 0.06166 0.06921 0.06926 0.07327 0.07976 Eigenvalues --- 0.10127 0.12320 0.12680 0.12970 0.14150 Eigenvalues --- 0.15677 0.15824 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16008 0.16032 0.16607 Eigenvalues --- 0.17530 0.17734 0.21877 0.22238 0.22903 Eigenvalues --- 0.24710 0.30121 0.32000 0.32549 0.34090 Eigenvalues --- 0.34272 0.34377 0.34400 0.34542 0.34726 Eigenvalues --- 0.34736 0.34798 0.34812 0.34841 0.34990 Eigenvalues --- 0.35466 0.39751 0.41250 0.46124 0.48529 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D22 1 -0.39296 0.34058 0.23292 0.22277 0.21552 D29 D21 D30 D28 D19 1 0.20176 -0.19956 0.19161 0.18435 -0.17802 RFO step: Lambda0=1.129324859D-07 Lambda=-1.87754299D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142587 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R3 2.87654 -0.00000 0.00000 -0.00002 -0.00002 2.87652 R4 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06448 R5 2.71242 0.00001 0.00000 -0.00029 -0.00029 2.71213 R6 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06890 R7 2.30953 -0.00001 0.00000 0.00064 0.00064 2.31017 R8 2.83024 0.00001 0.00000 -0.00004 -0.00004 2.83020 R9 2.04925 0.00000 0.00000 0.00001 0.00001 2.04926 R10 4.28638 -0.00001 0.00000 0.00169 0.00169 4.28807 R11 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05685 R12 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07152 R13 2.06131 0.00000 0.00000 0.00001 0.00001 2.06132 R14 2.82683 0.00000 0.00000 -0.00164 -0.00164 2.82519 R15 2.61056 -0.00002 0.00000 0.00001 0.00001 2.61057 R16 2.90233 0.00003 0.00000 0.00017 0.00017 2.90250 R17 2.09809 -0.00000 0.00000 -0.00004 -0.00004 2.09805 R18 2.10801 -0.00000 0.00000 -0.00005 -0.00005 2.10796 R19 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06797 R20 2.07224 -0.00000 0.00000 -0.00002 -0.00002 2.07222 R21 2.06790 -0.00000 0.00000 -0.00001 -0.00001 2.06789 A1 1.87902 -0.00000 0.00000 0.00002 0.00002 1.87904 A2 1.94827 0.00000 0.00000 -0.00003 -0.00003 1.94824 A3 1.88553 0.00000 0.00000 0.00003 0.00003 1.88556 A4 1.93881 0.00000 0.00000 0.00002 0.00002 1.93883 A5 1.87614 0.00000 0.00000 -0.00001 -0.00001 1.87614 A6 1.93326 -0.00000 0.00000 -0.00003 -0.00003 1.93323 A7 2.05203 -0.00000 0.00000 0.00012 0.00012 2.05214 A8 1.96130 -0.00000 0.00000 0.00011 0.00011 1.96141 A9 1.88984 0.00001 0.00000 -0.00016 -0.00016 1.88968 A10 1.95096 0.00001 0.00000 0.00019 0.00019 1.95115 A11 1.79686 -0.00001 0.00000 -0.00016 -0.00016 1.79671 A12 1.78316 0.00000 0.00000 -0.00020 -0.00020 1.78296 A13 2.07945 -0.00000 0.00000 0.00014 0.00014 2.07960 A14 2.02294 0.00000 0.00000 0.00012 0.00012 2.02306 A15 1.91288 -0.00000 0.00000 -0.00005 -0.00005 1.91283 A16 2.00663 -0.00000 0.00000 0.00004 0.00004 2.00667 A17 1.76196 0.00000 0.00000 -0.00017 -0.00017 1.76180 A18 1.58080 0.00000 0.00000 -0.00030 -0.00030 1.58050 A19 1.95720 -0.00000 0.00000 -0.00001 -0.00001 1.95719 A20 1.87638 0.00000 0.00000 -0.00001 -0.00001 1.87636 A21 1.94627 0.00000 0.00000 0.00005 0.00005 1.94633 A22 1.89199 -0.00000 0.00000 -0.00009 -0.00009 1.89190 A23 1.90831 -0.00000 0.00000 0.00002 0.00002 1.90834 A24 1.88112 -0.00000 0.00000 0.00003 0.00003 1.88115 A25 1.81454 -0.00001 0.00000 0.00005 0.00005 1.81459 A26 1.98864 -0.00001 0.00000 -0.00000 -0.00000 1.98863 A27 1.95099 0.00000 0.00000 -0.00005 -0.00005 1.95093 A28 1.94194 0.00000 0.00000 -0.00000 -0.00000 1.94194 A29 1.88038 -0.00000 0.00000 -0.00001 -0.00001 1.88037 A30 1.86930 -0.00001 0.00000 -0.00001 -0.00001 1.86930 A31 1.82308 0.00000 0.00000 0.00008 0.00008 1.82316 A32 1.92895 -0.00001 0.00000 -0.00001 -0.00001 1.92894 A33 1.94561 -0.00001 0.00000 -0.00009 -0.00009 1.94552 A34 1.92803 -0.00000 0.00000 -0.00006 -0.00006 1.92797 A35 1.88752 0.00001 0.00000 0.00005 0.00005 1.88757 A36 1.88266 0.00001 0.00000 0.00007 0.00007 1.88272 A37 1.88921 0.00001 0.00000 0.00005 0.00005 1.88926 A38 3.19356 -0.00014 0.00000 0.00058 0.00058 3.19414 A39 3.15000 0.00012 0.00000 0.00006 0.00006 3.15006 D1 1.23714 -0.00001 0.00000 -0.00051 -0.00051 1.23662 D2 -1.06471 -0.00001 0.00000 -0.00104 -0.00104 -1.06575 D3 -3.02100 -0.00001 0.00000 -0.00076 -0.00076 -3.02176 D4 -0.86031 -0.00001 0.00000 -0.00053 -0.00053 -0.86084 D5 3.12103 -0.00001 0.00000 -0.00106 -0.00106 3.11997 D6 1.16474 -0.00001 0.00000 -0.00078 -0.00078 1.16396 D7 -2.94412 -0.00001 0.00000 -0.00051 -0.00051 -2.94464 D8 1.03721 -0.00001 0.00000 -0.00104 -0.00104 1.03618 D9 -0.91907 -0.00001 0.00000 -0.00076 -0.00076 -0.91984 D10 -3.11367 -0.00001 0.00000 0.00018 0.00018 -3.11350 D11 0.65765 -0.00000 0.00000 -0.00033 -0.00033 0.65732 D12 -1.09896 -0.00000 0.00000 0.00001 0.00001 -1.09895 D13 -0.80717 -0.00001 0.00000 0.00066 0.00066 -0.80651 D14 2.96416 -0.00000 0.00000 0.00016 0.00016 2.96431 D15 1.20754 -0.00000 0.00000 0.00050 0.00050 1.20804 D16 1.09443 -0.00001 0.00000 0.00043 0.00043 1.09486 D17 -1.41743 -0.00000 0.00000 -0.00008 -0.00008 -1.41750 D18 3.10914 -0.00000 0.00000 0.00026 0.00026 3.10940 D19 -1.47365 -0.00001 0.00000 0.00103 0.00103 -1.47262 D20 0.71464 0.00002 0.00000 0.00102 0.00102 0.71565 D21 2.74826 -0.00002 0.00000 0.00118 0.00118 2.74944 D22 3.02765 -0.00001 0.00000 -0.00137 -0.00137 3.02628 D23 -1.17754 -0.00001 0.00000 -0.00149 -0.00149 -1.17903 D24 0.88088 -0.00001 0.00000 -0.00143 -0.00143 0.87945 D25 -0.73806 -0.00001 0.00000 -0.00084 -0.00084 -0.73890 D26 1.33994 -0.00001 0.00000 -0.00097 -0.00097 1.33898 D27 -2.88482 -0.00001 0.00000 -0.00091 -0.00091 -2.88573 D28 0.93428 -0.00001 0.00000 -0.00126 -0.00126 0.93302 D29 3.01228 -0.00001 0.00000 -0.00138 -0.00138 3.01090 D30 -1.21248 -0.00001 0.00000 -0.00132 -0.00132 -1.21381 D31 2.00820 -0.00001 0.00000 -0.00114 -0.00114 2.00706 D32 -2.13803 -0.00001 0.00000 -0.00120 -0.00120 -2.13923 D33 -0.10720 -0.00000 0.00000 -0.00113 -0.00113 -0.10833 D34 1.05000 -0.00000 0.00000 0.00104 0.00104 1.05105 D35 -3.13345 -0.00000 0.00000 0.00104 0.00104 -3.13241 D36 -1.03220 -0.00000 0.00000 0.00100 0.00100 -1.03119 D37 -1.12524 -0.00000 0.00000 0.00112 0.00112 -1.12412 D38 0.97450 -0.00001 0.00000 0.00112 0.00112 0.97561 D39 3.07575 -0.00000 0.00000 0.00108 0.00108 3.07683 D40 -3.07787 -0.00001 0.00000 0.00103 0.00103 -3.07684 D41 -0.97813 -0.00001 0.00000 0.00103 0.00103 -0.97710 D42 1.12312 -0.00001 0.00000 0.00099 0.00099 1.12411 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004488 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-3.740952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040170 -0.014115 -0.003268 2 1 0 -0.056740 -0.038894 1.090223 3 1 0 1.006966 -0.011397 -0.319307 4 6 0 -0.779836 1.199566 -0.548184 5 6 0 -0.170016 2.486032 -0.366756 6 6 0 -0.884439 3.707709 -0.856801 7 1 0 -0.379025 4.624997 -0.560436 8 1 0 -0.903587 3.661530 -1.951861 9 1 0 -1.917078 3.734835 -0.506412 10 1 0 0.909538 2.516784 -0.464663 11 1 0 -1.836616 1.206737 -0.262213 12 1 0 -0.491327 -0.939259 -0.369419 13 1 0 -0.843026 1.095584 -1.764602 14 8 0 -0.930910 0.890134 -3.242834 15 6 0 0.270081 1.378914 -3.719416 16 6 0 1.168544 0.309629 -4.358549 17 1 0 0.663906 -0.156132 -5.210576 18 1 0 2.112918 0.739004 -4.713881 19 1 0 1.400911 -0.477384 -3.634626 20 1 0 0.118914 2.185021 -4.467729 21 1 0 0.861866 1.861256 -2.906123 22 17 0 -0.004170 2.943923 1.849515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093898 0.000000 3 H 1.093792 1.766069 0.000000 4 C 1.522190 2.177391 2.170594 0.000000 5 C 2.529767 2.917340 2.761284 1.435197 0.000000 6 C 3.910663 4.302676 4.206907 2.529222 1.497677 7 H 4.684722 4.957865 4.845128 3.448822 2.157862 8 H 4.248867 4.864624 4.450376 2.836704 2.105346 9 H 4.222625 4.500126 4.755975 2.778965 2.152031 10 H 2.742313 3.143701 2.534230 2.143834 1.084421 11 H 2.187407 2.559031 3.094038 1.094812 2.103587 12 H 1.092475 1.769203 1.763043 2.165587 3.440329 13 H 2.231212 3.171012 2.595527 1.222489 2.083330 14 O 3.479349 4.516929 3.621482 2.716562 3.376043 15 C 3.980772 5.024901 3.746560 3.345326 3.558051 16 C 4.531475 5.595705 4.055200 4.371162 4.739503 17 H 5.256609 6.342960 4.905420 5.065590 5.580237 18 H 5.233818 6.245012 4.593312 5.092463 5.211659 19 H 3.934221 4.963992 3.371006 4.134483 4.682801 20 H 4.979248 5.988947 4.777269 4.140254 4.122143 21 H 3.571729 4.519423 3.196795 2.948371 2.811318 22 Cl 3.490572 3.078391 3.802644 3.064866 2.269147 6 7 8 9 10 6 C 0.000000 7 H 1.088436 0.000000 8 H 1.096201 1.771863 0.000000 9 H 1.090803 1.777896 1.766879 0.000000 10 H 2.188705 2.472677 2.609526 3.078173 0.000000 11 H 2.741356 3.728003 3.122733 2.541138 3.049356 12 H 4.688964 5.568666 4.882760 4.888628 3.730379 13 H 2.765685 3.757934 2.573483 3.114847 2.604061 14 O 3.692430 4.631310 3.057448 4.068519 3.708297 15 C 3.866622 4.575756 3.116422 4.545043 3.506718 16 C 5.293763 5.953405 4.617479 6.007666 4.483410 17 H 6.023453 6.750607 5.258402 6.627990 5.452385 18 H 5.716155 6.209817 5.026850 6.551234 4.760722 19 H 5.518527 6.217162 5.027228 6.207863 4.388070 20 H 4.045256 4.633396 3.091145 4.715847 4.093860 21 H 3.264765 3.831490 2.696002 4.122067 2.528382 22 Cl 2.946589 2.962159 3.971696 3.136104 2.524427 11 12 13 14 15 11 H 0.000000 12 H 2.535073 0.000000 13 H 1.804646 2.492151 0.000000 14 O 3.131236 3.434592 1.495025 0.000000 15 C 4.052168 4.144412 2.267285 1.381454 0.000000 16 C 5.159046 4.497560 3.375307 2.447348 1.535935 17 H 5.709318 5.038318 3.963883 2.740459 2.176010 18 H 5.969501 5.336011 4.190823 3.384037 2.189633 19 H 4.969005 3.802035 3.317601 2.731483 2.175273 20 H 4.739989 5.189380 3.069054 2.068630 1.110239 21 H 3.834117 4.013587 2.189973 2.066518 1.115486 22 Cl 3.291667 4.498900 4.145104 5.568564 5.791154 16 17 18 19 20 16 C 0.000000 17 H 1.094322 0.000000 18 H 1.096570 1.774150 0.000000 19 H 1.094280 1.769180 1.775203 0.000000 20 H 2.151915 2.515916 2.475401 3.070176 0.000000 21 H 2.147357 3.069128 2.468314 2.508092 1.759379 22 Cl 6.845058 7.739609 7.240297 6.614787 6.363855 21 22 21 H 0.000000 22 Cl 4.953612 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.304775 2.022917 0.266591 2 1 0 -1.304780 2.466286 0.261267 3 1 0 0.095094 2.093876 -0.749013 4 6 0 -0.334375 0.577761 0.743781 5 6 0 -0.919104 -0.398799 -0.130412 6 6 0 -0.999609 -1.825165 0.319075 7 1 0 -1.563017 -2.443497 -0.377293 8 1 0 0.024654 -2.211787 0.374443 9 1 0 -1.440779 -1.907022 1.313318 10 1 0 -0.727315 -0.262473 -1.188996 11 1 0 -0.711252 0.484411 1.767433 12 1 0 0.331557 2.631429 0.913348 13 1 0 0.818725 0.187997 0.857457 14 8 0 2.248446 -0.216356 1.023285 15 6 0 2.630456 -0.617549 -0.242229 16 6 0 3.713632 0.267778 -0.876282 17 1 0 4.620130 0.263231 -0.263271 18 1 0 3.979272 -0.080804 -1.881465 19 1 0 3.365479 1.302336 -0.953280 20 1 0 3.002441 -1.663601 -0.248014 21 1 0 1.762570 -0.626679 -0.942943 22 17 0 -3.115158 0.078557 -0.444260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5885475 0.6180697 0.5614762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6682108705 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000537 -0.000031 0.000107 Ang= -0.06 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. Inv3: Mode=1 IEnd= 9030675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1208 118. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1349 372. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720329561 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000024786 -0.000010439 -0.000021297 2 1 -0.000010480 -0.000008561 -0.000011554 3 1 -0.000022735 -0.000027416 -0.000018725 4 6 -0.000044504 0.000079973 0.000071975 5 6 -0.000013798 -0.000041497 -0.000047945 6 6 0.000022027 0.000005903 0.000014876 7 1 0.000023106 -0.000002788 0.000031546 8 1 0.000033392 0.000022827 -0.000000201 9 1 0.000019472 0.000004469 -0.000001697 10 1 0.000005052 -0.000022591 0.000011904 11 1 -0.000006964 0.000003556 -0.000019567 12 1 -0.000037263 -0.000004839 -0.000003336 13 1 0.000098163 -0.000112614 -0.000075969 14 8 -0.000054245 0.000075892 0.000027925 15 6 0.000011685 0.000025013 -0.000008800 16 6 -0.000003757 0.000005851 -0.000003393 17 1 -0.000016601 0.000007609 -0.000000355 18 1 -0.000006868 0.000000392 -0.000011684 19 1 -0.000009018 0.000005153 -0.000004910 20 1 0.000023218 0.000014469 0.000010781 21 1 -0.000000476 -0.000010705 0.000011672 22 17 0.000015380 -0.000009659 0.000048753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112614 RMS 0.000032726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164886 RMS 0.000022427 Search for a saddle point. Step number 27 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00815 0.00225 0.00502 0.00646 0.01431 Eigenvalues --- 0.01899 0.02741 0.03549 0.04881 0.05521 Eigenvalues --- 0.05610 0.05625 0.05656 0.05974 0.06059 Eigenvalues --- 0.06184 0.06921 0.06926 0.07328 0.07968 Eigenvalues --- 0.10136 0.12313 0.12680 0.12971 0.14150 Eigenvalues --- 0.15650 0.15825 0.15986 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16008 0.16032 0.16609 Eigenvalues --- 0.17529 0.17725 0.21830 0.22246 0.22907 Eigenvalues --- 0.24699 0.30121 0.32000 0.32542 0.34087 Eigenvalues --- 0.34272 0.34377 0.34401 0.34542 0.34726 Eigenvalues --- 0.34735 0.34797 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39752 0.41122 0.45200 0.48530 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D22 1 -0.44927 0.39105 0.22773 0.21817 0.21108 D29 D30 D28 D21 R7 1 0.19973 0.19017 0.18308 -0.17133 -0.15479 RFO step: Lambda0=1.116248026D-07 Lambda=-3.97658373D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142585 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00000 0.00000 -0.00001 -0.00001 2.06716 R2 2.06697 -0.00000 0.00000 0.00000 0.00000 2.06697 R3 2.87652 -0.00001 0.00000 -0.00002 -0.00002 2.87650 R4 2.06448 0.00000 0.00000 -0.00001 -0.00001 2.06447 R5 2.71213 -0.00002 0.00000 0.00018 0.00018 2.71231 R6 2.06890 -0.00000 0.00000 -0.00001 -0.00001 2.06888 R7 2.31017 0.00003 0.00000 -0.00034 -0.00034 2.30983 R8 2.83020 0.00001 0.00000 0.00006 0.00006 2.83026 R9 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R10 4.28807 0.00004 0.00000 -0.00129 -0.00129 4.28678 R11 2.05685 0.00000 0.00000 0.00001 0.00001 2.05685 R12 2.07152 0.00001 0.00000 0.00002 0.00002 2.07154 R13 2.06132 -0.00000 0.00000 -0.00001 -0.00001 2.06131 R14 2.82519 -0.00005 0.00000 0.00088 0.00088 2.82606 R15 2.61057 0.00001 0.00000 0.00007 0.00007 2.61064 R16 2.90250 -0.00001 0.00000 -0.00013 -0.00013 2.90237 R17 2.09805 -0.00001 0.00000 0.00000 0.00000 2.09805 R18 2.10796 -0.00000 0.00000 0.00001 0.00001 2.10797 R19 2.06797 -0.00000 0.00000 0.00001 0.00001 2.06798 R20 2.07222 0.00000 0.00000 0.00002 0.00002 2.07224 R21 2.06789 -0.00000 0.00000 0.00001 0.00001 2.06790 A1 1.87904 0.00000 0.00000 0.00003 0.00003 1.87907 A2 1.94824 -0.00000 0.00000 -0.00003 -0.00003 1.94821 A3 1.88556 -0.00000 0.00000 0.00002 0.00002 1.88559 A4 1.93883 0.00000 0.00000 0.00003 0.00003 1.93886 A5 1.87614 -0.00000 0.00000 -0.00001 -0.00001 1.87613 A6 1.93323 0.00000 0.00000 -0.00004 -0.00004 1.93319 A7 2.05214 0.00000 0.00000 0.00003 0.00003 2.05217 A8 1.96141 -0.00001 0.00000 0.00002 0.00002 1.96143 A9 1.88968 0.00001 0.00000 0.00007 0.00007 1.88974 A10 1.95115 0.00001 0.00000 -0.00003 -0.00003 1.95112 A11 1.79671 -0.00001 0.00000 -0.00022 -0.00022 1.79649 A12 1.78296 -0.00000 0.00000 0.00013 0.00013 1.78308 A13 2.07960 0.00001 0.00000 -0.00018 -0.00018 2.07942 A14 2.02306 -0.00000 0.00000 -0.00008 -0.00008 2.02298 A15 1.91283 -0.00000 0.00000 0.00013 0.00013 1.91296 A16 2.00667 -0.00001 0.00000 -0.00010 -0.00010 2.00657 A17 1.76180 -0.00000 0.00000 0.00022 0.00022 1.76202 A18 1.58050 -0.00000 0.00000 0.00026 0.00026 1.58076 A19 1.95719 -0.00000 0.00000 0.00002 0.00002 1.95721 A20 1.87636 0.00001 0.00000 -0.00004 -0.00004 1.87632 A21 1.94633 -0.00000 0.00000 -0.00003 -0.00003 1.94630 A22 1.89190 -0.00000 0.00000 0.00004 0.00004 1.89194 A23 1.90834 0.00000 0.00000 0.00000 0.00000 1.90834 A24 1.88115 -0.00000 0.00000 0.00000 0.00000 1.88116 A25 1.81459 -0.00000 0.00000 -0.00003 -0.00003 1.81456 A26 1.98863 -0.00000 0.00000 0.00000 0.00000 1.98863 A27 1.95093 0.00000 0.00000 -0.00005 -0.00005 1.95088 A28 1.94194 -0.00000 0.00000 0.00003 0.00003 1.94197 A29 1.88037 -0.00000 0.00000 -0.00000 -0.00000 1.88036 A30 1.86930 0.00000 0.00000 0.00006 0.00006 1.86935 A31 1.82316 0.00000 0.00000 -0.00003 -0.00003 1.82313 A32 1.92894 -0.00000 0.00000 0.00008 0.00008 1.92903 A33 1.94552 0.00000 0.00000 0.00006 0.00006 1.94558 A34 1.92797 -0.00000 0.00000 -0.00001 -0.00001 1.92796 A35 1.88757 0.00000 0.00000 -0.00003 -0.00003 1.88753 A36 1.88272 0.00000 0.00000 -0.00005 -0.00005 1.88268 A37 1.88926 0.00000 0.00000 -0.00006 -0.00006 1.88920 A38 3.19414 -0.00016 0.00000 -0.00037 -0.00037 3.19376 A39 3.15006 0.00012 0.00000 0.00096 0.00096 3.15102 D1 1.23662 -0.00000 0.00000 -0.00319 -0.00319 1.23343 D2 -1.06575 -0.00001 0.00000 -0.00320 -0.00320 -1.06895 D3 -3.02176 -0.00001 0.00000 -0.00340 -0.00340 -3.02517 D4 -0.86084 -0.00000 0.00000 -0.00322 -0.00322 -0.86407 D5 3.11997 -0.00001 0.00000 -0.00324 -0.00324 3.11673 D6 1.16396 -0.00001 0.00000 -0.00344 -0.00344 1.16052 D7 -2.94464 -0.00000 0.00000 -0.00321 -0.00321 -2.94785 D8 1.03618 -0.00001 0.00000 -0.00322 -0.00322 1.03296 D9 -0.91984 -0.00001 0.00000 -0.00342 -0.00342 -0.92326 D10 -3.11350 -0.00001 0.00000 0.00014 0.00014 -3.11336 D11 0.65732 -0.00001 0.00000 0.00076 0.00076 0.65809 D12 -1.09895 -0.00000 0.00000 0.00041 0.00041 -1.09854 D13 -0.80651 -0.00000 0.00000 0.00017 0.00017 -0.80633 D14 2.96431 -0.00001 0.00000 0.00080 0.00080 2.96511 D15 1.20804 -0.00000 0.00000 0.00045 0.00045 1.20848 D16 1.09486 -0.00001 0.00000 0.00020 0.00020 1.09506 D17 -1.41750 -0.00001 0.00000 0.00082 0.00082 -1.41668 D18 3.10940 -0.00000 0.00000 0.00047 0.00047 3.10987 D19 -1.47262 -0.00001 0.00000 -0.00109 -0.00109 -1.47371 D20 0.71565 0.00001 0.00000 -0.00089 -0.00089 0.71477 D21 2.74944 -0.00002 0.00000 -0.00113 -0.00113 2.74831 D22 3.02628 -0.00001 0.00000 0.00067 0.00067 3.02695 D23 -1.17903 -0.00001 0.00000 0.00071 0.00071 -1.17832 D24 0.87945 -0.00001 0.00000 0.00067 0.00067 0.88012 D25 -0.73890 -0.00001 0.00000 0.00006 0.00006 -0.73884 D26 1.33898 -0.00001 0.00000 0.00010 0.00010 1.33908 D27 -2.88573 -0.00001 0.00000 0.00007 0.00007 -2.88566 D28 0.93302 -0.00001 0.00000 0.00044 0.00044 0.93346 D29 3.01090 -0.00001 0.00000 0.00048 0.00048 3.01138 D30 -1.21381 -0.00001 0.00000 0.00044 0.00044 -1.21337 D31 2.00706 -0.00000 0.00000 -0.00031 -0.00031 2.00675 D32 -2.13923 -0.00000 0.00000 -0.00035 -0.00035 -2.13957 D33 -0.10833 -0.00000 0.00000 -0.00040 -0.00040 -0.10873 D34 1.05105 -0.00001 0.00000 0.00040 0.00040 1.05145 D35 -3.13241 -0.00001 0.00000 0.00046 0.00046 -3.13195 D36 -1.03119 -0.00001 0.00000 0.00042 0.00042 -1.03078 D37 -1.12412 -0.00001 0.00000 0.00047 0.00047 -1.12365 D38 0.97561 -0.00001 0.00000 0.00052 0.00052 0.97614 D39 3.07683 -0.00001 0.00000 0.00048 0.00048 3.07731 D40 -3.07684 -0.00001 0.00000 0.00049 0.00049 -3.07635 D41 -0.97710 -0.00001 0.00000 0.00054 0.00054 -0.97656 D42 1.12411 -0.00001 0.00000 0.00050 0.00050 1.12461 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007208 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-1.430161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040855 -0.014508 -0.002104 2 1 0 -0.055286 -0.037167 1.091459 3 1 0 1.005646 -0.013894 -0.320256 4 6 0 -0.779917 1.199163 -0.547833 5 6 0 -0.169863 2.485641 -0.366523 6 6 0 -0.884047 3.707191 -0.857323 7 1 0 -0.378356 4.624566 -0.561686 8 1 0 -0.903385 3.660194 -1.952356 9 1 0 -1.916614 3.734814 -0.506783 10 1 0 0.909682 2.516164 -0.464605 11 1 0 -1.836848 1.206713 -0.262460 12 1 0 -0.494072 -0.939684 -0.365605 13 1 0 -0.842290 1.094989 -1.764097 14 8 0 -0.930649 0.889747 -3.242798 15 6 0 0.269927 1.379339 -3.719708 16 6 0 1.168920 0.310691 -4.358995 17 1 0 0.664622 -0.155213 -5.211152 18 1 0 2.113135 0.740559 -4.714182 19 1 0 1.401653 -0.476353 -3.635216 20 1 0 0.117970 2.185283 -4.468040 21 1 0 0.861568 1.862211 -2.906619 22 17 0 -0.004235 2.944025 1.848963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093893 0.000000 3 H 1.093793 1.766085 0.000000 4 C 1.522180 2.177357 2.170606 0.000000 5 C 2.529860 2.916060 2.762542 1.435292 0.000000 6 C 3.910680 4.301723 4.207832 2.529196 1.497707 7 H 4.684874 4.956715 4.846551 3.448888 2.157905 8 H 4.248633 4.863596 4.450513 2.836301 2.105349 9 H 4.222628 4.499640 4.756806 2.779081 2.152032 10 H 2.742577 3.141974 2.535989 2.143866 1.084422 11 H 2.187409 2.560137 3.094026 1.094806 2.103646 12 H 1.092469 1.769210 1.763036 2.165544 3.440634 13 H 2.231121 3.171018 2.594063 1.222310 2.083095 14 O 3.480159 4.517877 3.620366 2.716854 3.376185 15 C 3.982458 5.025891 3.746819 3.345957 3.558254 16 C 4.533409 5.597064 4.055049 4.371762 4.739470 17 H 5.258485 6.344691 4.904806 5.066317 5.580403 18 H 5.235788 6.245989 4.593726 5.092989 5.211481 19 H 3.936195 4.965583 3.370408 4.135038 4.682673 20 H 4.980852 5.989769 4.777913 4.140852 4.122560 21 H 3.573884 4.520275 3.198406 2.949233 2.811512 22 Cl 3.490087 3.076349 3.804557 3.064450 2.268464 6 7 8 9 10 6 C 0.000000 7 H 1.088440 0.000000 8 H 1.096212 1.771901 0.000000 9 H 1.090797 1.777896 1.766886 0.000000 10 H 2.188661 2.472615 2.609487 3.078123 0.000000 11 H 2.741183 3.728063 3.121966 2.541131 3.049419 12 H 4.689063 5.568906 4.883052 4.888198 3.731382 13 H 2.765426 3.757518 2.572829 3.115074 2.603426 14 O 3.691971 4.630579 3.056364 4.068453 3.708154 15 C 3.865721 4.574371 3.114882 4.544459 3.506759 16 C 5.292692 5.951733 4.615791 6.007052 4.483033 17 H 6.022654 6.749194 5.256969 6.627682 5.452157 18 H 5.714837 6.207758 5.025072 6.550317 4.760250 19 H 5.517532 6.215657 5.025559 6.207409 4.387479 20 H 4.044443 4.632067 3.089854 4.715097 4.094360 21 H 3.263546 3.829716 2.694145 4.121183 2.528518 22 Cl 2.946265 2.962333 3.971322 3.135615 2.524065 11 12 13 14 15 11 H 0.000000 12 H 2.533911 0.000000 13 H 1.804589 2.493377 0.000000 14 O 3.131147 3.437391 1.495489 0.000000 15 C 4.052267 4.148683 2.267663 1.381494 0.000000 16 C 5.159370 4.502904 3.375438 2.447323 1.535866 17 H 5.709794 5.043539 3.964338 2.740665 2.176014 18 H 5.969716 5.341430 4.190843 3.384058 2.189620 19 H 4.969516 3.807730 3.317451 2.731273 2.175210 20 H 4.739812 5.193264 3.069552 2.068631 1.110242 21 H 3.834411 4.018100 2.190232 2.066577 1.115491 22 Cl 3.291631 4.497493 4.144330 5.568153 5.790812 16 17 18 19 20 16 C 0.000000 17 H 1.094329 0.000000 18 H 1.096580 1.774141 0.000000 19 H 1.094285 1.769158 1.775177 0.000000 20 H 2.151855 2.515743 2.475580 3.070138 0.000000 21 H 2.147342 3.069147 2.468159 2.508272 1.759361 22 Cl 6.844668 7.739371 7.239710 6.614509 6.363580 21 22 21 H 0.000000 22 Cl 4.953331 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.306295 2.023728 0.265840 2 1 0 -1.307024 2.465401 0.257581 3 1 0 0.096304 2.094999 -0.748664 4 6 0 -0.334818 0.578716 0.743498 5 6 0 -0.919152 -0.398606 -0.130264 6 6 0 -0.998630 -1.824798 0.320054 7 1 0 -1.561192 -2.444056 -0.376183 8 1 0 0.025969 -2.210456 0.376136 9 1 0 -1.440176 -1.906408 1.314143 10 1 0 -0.727066 -0.262864 -1.188870 11 1 0 -0.711359 0.485422 1.767272 12 1 0 0.327218 2.633506 0.914161 13 1 0 0.818369 0.189655 0.856780 14 8 0 2.248465 -0.214743 1.023438 15 6 0 2.630607 -0.617705 -0.241518 16 6 0 3.713608 0.266852 -0.876776 17 1 0 4.620270 0.263074 -0.263992 18 1 0 3.979061 -0.082817 -1.881641 19 1 0 3.365432 1.301323 -0.954889 20 1 0 3.002803 -1.663693 -0.245717 21 1 0 1.762750 -0.628102 -0.942258 22 17 0 -3.114765 0.077285 -0.444492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5880501 0.6181230 0.5615177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6766678198 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000375 0.000024 -0.000109 Ang= 0.04 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. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1466 714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1312 196. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720328695 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000018173 -0.000008127 -0.000017426 2 1 -0.000017438 -0.000015413 -0.000007626 3 1 -0.000020244 -0.000023439 -0.000011982 4 6 -0.000041861 0.000071135 0.000010274 5 6 0.000004717 -0.000014088 -0.000009847 6 6 0.000026707 0.000001854 0.000004216 7 1 0.000022594 -0.000004159 0.000032546 8 1 0.000032548 0.000025537 0.000011697 9 1 0.000015748 0.000005447 -0.000000623 10 1 0.000007879 -0.000026294 0.000012446 11 1 -0.000004657 0.000004937 0.000000267 12 1 -0.000033113 -0.000003532 -0.000011589 13 1 0.000056248 -0.000114678 -0.000017661 14 8 -0.000011173 0.000080805 -0.000016132 15 6 -0.000044215 0.000032210 0.000005534 16 6 0.000024336 -0.000019769 -0.000011307 17 1 -0.000021348 0.000010976 0.000003155 18 1 -0.000010649 0.000003243 -0.000012966 19 1 -0.000009600 0.000006195 -0.000003812 20 1 0.000028642 0.000020261 0.000007405 21 1 0.000003910 -0.000018394 0.000013078 22 17 0.000009142 -0.000014708 0.000020354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114678 RMS 0.000026829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152991 RMS 0.000018521 Search for a saddle point. Step number 28 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00612 0.00189 0.00442 0.00702 0.01151 Eigenvalues --- 0.01885 0.02630 0.03549 0.04850 0.05513 Eigenvalues --- 0.05556 0.05616 0.05647 0.05938 0.06060 Eigenvalues --- 0.06163 0.06922 0.06927 0.07328 0.07937 Eigenvalues --- 0.10121 0.12297 0.12679 0.12963 0.14151 Eigenvalues --- 0.15607 0.15826 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16009 0.16030 0.16607 Eigenvalues --- 0.17529 0.17706 0.21769 0.22228 0.22911 Eigenvalues --- 0.24684 0.30120 0.32000 0.32516 0.34081 Eigenvalues --- 0.34272 0.34377 0.34401 0.34542 0.34726 Eigenvalues --- 0.34734 0.34796 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39653 0.40767 0.43718 0.48528 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D22 1 0.41488 -0.35862 -0.22751 -0.21729 -0.20881 D29 D30 D28 D21 D32 1 -0.19722 -0.18700 -0.17852 0.15424 -0.14493 RFO step: Lambda0=7.756669117D-09 Lambda=-1.63342781D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075152 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R3 2.87650 -0.00000 0.00000 -0.00002 -0.00002 2.87648 R4 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R5 2.71231 -0.00000 0.00000 -0.00009 -0.00009 2.71222 R6 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 R7 2.30983 0.00001 0.00000 0.00027 0.00027 2.31010 R8 2.83026 0.00001 0.00000 -0.00000 -0.00000 2.83025 R9 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R10 4.28678 0.00001 0.00000 0.00063 0.00063 4.28741 R11 2.05685 -0.00000 0.00000 -0.00000 -0.00000 2.05685 R12 2.07154 -0.00000 0.00000 -0.00001 -0.00001 2.07152 R13 2.06131 0.00000 0.00000 0.00001 0.00001 2.06131 R14 2.82606 -0.00001 0.00000 -0.00058 -0.00058 2.82549 R15 2.61064 -0.00002 0.00000 -0.00002 -0.00002 2.61062 R16 2.90237 0.00002 0.00000 0.00005 0.00005 2.90242 R17 2.09805 -0.00000 0.00000 -0.00001 -0.00001 2.09804 R18 2.10797 -0.00000 0.00000 -0.00002 -0.00002 2.10795 R19 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06798 R20 2.07224 -0.00000 0.00000 -0.00000 -0.00000 2.07223 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06789 A1 1.87907 -0.00000 0.00000 0.00001 0.00001 1.87908 A2 1.94821 0.00000 0.00000 -0.00001 -0.00001 1.94820 A3 1.88559 -0.00000 0.00000 0.00001 0.00001 1.88560 A4 1.93886 0.00000 0.00000 0.00002 0.00002 1.93887 A5 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87613 A6 1.93319 -0.00000 0.00000 -0.00002 -0.00002 1.93317 A7 2.05217 -0.00001 0.00000 0.00003 0.00003 2.05221 A8 1.96143 -0.00000 0.00000 0.00005 0.00005 1.96148 A9 1.88974 -0.00000 0.00000 -0.00004 -0.00004 1.88970 A10 1.95112 0.00001 0.00000 0.00004 0.00004 1.95116 A11 1.79649 0.00001 0.00000 -0.00001 -0.00001 1.79648 A12 1.78308 -0.00000 0.00000 -0.00010 -0.00010 1.78298 A13 2.07942 0.00001 0.00000 0.00005 0.00005 2.07947 A14 2.02298 -0.00000 0.00000 0.00005 0.00005 2.02303 A15 1.91296 -0.00000 0.00000 -0.00004 -0.00004 1.91292 A16 2.00657 -0.00000 0.00000 0.00003 0.00003 2.00660 A17 1.76202 -0.00001 0.00000 -0.00008 -0.00008 1.76194 A18 1.58076 0.00000 0.00000 -0.00011 -0.00011 1.58064 A19 1.95721 -0.00000 0.00000 -0.00001 -0.00001 1.95720 A20 1.87632 0.00001 0.00000 0.00002 0.00002 1.87635 A21 1.94630 -0.00000 0.00000 0.00000 0.00000 1.94630 A22 1.89194 -0.00000 0.00000 -0.00003 -0.00003 1.89191 A23 1.90834 0.00000 0.00000 0.00001 0.00001 1.90835 A24 1.88116 -0.00000 0.00000 0.00000 0.00000 1.88116 A25 1.81456 0.00000 0.00000 0.00005 0.00005 1.81461 A26 1.98863 -0.00001 0.00000 -0.00002 -0.00002 1.98861 A27 1.95088 0.00001 0.00000 -0.00001 -0.00001 1.95087 A28 1.94197 0.00000 0.00000 -0.00002 -0.00002 1.94195 A29 1.88036 -0.00000 0.00000 0.00002 0.00002 1.88039 A30 1.86935 -0.00001 0.00000 -0.00001 -0.00001 1.86934 A31 1.82313 0.00000 0.00000 0.00003 0.00003 1.82316 A32 1.92903 -0.00001 0.00000 -0.00007 -0.00007 1.92896 A33 1.94558 -0.00000 0.00000 -0.00001 -0.00001 1.94556 A34 1.92796 -0.00000 0.00000 0.00002 0.00002 1.92799 A35 1.88753 0.00001 0.00000 0.00002 0.00002 1.88756 A36 1.88268 0.00001 0.00000 0.00001 0.00001 1.88269 A37 1.88920 0.00001 0.00000 0.00003 0.00003 1.88923 A38 3.19376 -0.00015 0.00000 -0.00012 -0.00012 3.19364 A39 3.15102 0.00008 0.00000 0.00016 0.00016 3.15118 D1 1.23343 -0.00001 0.00000 -0.00086 -0.00086 1.23258 D2 -1.06895 -0.00000 0.00000 -0.00100 -0.00100 -1.06995 D3 -3.02517 -0.00000 0.00000 -0.00088 -0.00088 -3.02604 D4 -0.86407 -0.00001 0.00000 -0.00087 -0.00087 -0.86494 D5 3.11673 -0.00001 0.00000 -0.00101 -0.00101 3.11572 D6 1.16052 -0.00000 0.00000 -0.00089 -0.00089 1.15962 D7 -2.94785 -0.00001 0.00000 -0.00086 -0.00086 -2.94871 D8 1.03296 -0.00001 0.00000 -0.00101 -0.00101 1.03195 D9 -0.92326 -0.00000 0.00000 -0.00088 -0.00088 -0.92415 D10 -3.11336 -0.00000 0.00000 0.00020 0.00020 -3.11316 D11 0.65809 -0.00001 0.00000 -0.00003 -0.00003 0.65806 D12 -1.09854 -0.00001 0.00000 0.00010 0.00010 -1.09844 D13 -0.80633 -0.00001 0.00000 0.00035 0.00035 -0.80599 D14 2.96511 -0.00001 0.00000 0.00012 0.00012 2.96523 D15 1.20848 -0.00001 0.00000 0.00025 0.00025 1.20873 D16 1.09506 -0.00000 0.00000 0.00024 0.00024 1.09530 D17 -1.41668 -0.00001 0.00000 0.00001 0.00001 -1.41667 D18 3.10987 -0.00000 0.00000 0.00014 0.00014 3.11002 D19 -1.47371 -0.00000 0.00000 0.00011 0.00011 -1.47360 D20 0.71477 0.00001 0.00000 0.00016 0.00016 0.71493 D21 2.74831 -0.00002 0.00000 0.00012 0.00012 2.74842 D22 3.02695 -0.00001 0.00000 -0.00065 -0.00065 3.02630 D23 -1.17832 -0.00001 0.00000 -0.00068 -0.00068 -1.17900 D24 0.88012 -0.00001 0.00000 -0.00066 -0.00066 0.87947 D25 -0.73884 -0.00001 0.00000 -0.00042 -0.00042 -0.73925 D26 1.33908 -0.00001 0.00000 -0.00044 -0.00044 1.33863 D27 -2.88566 -0.00001 0.00000 -0.00042 -0.00042 -2.88609 D28 0.93346 -0.00001 0.00000 -0.00057 -0.00057 0.93289 D29 3.01138 -0.00001 0.00000 -0.00060 -0.00060 3.01077 D30 -1.21337 -0.00001 0.00000 -0.00058 -0.00058 -1.21394 D31 2.00675 -0.00000 0.00000 -0.00120 -0.00120 2.00555 D32 -2.13957 -0.00000 0.00000 -0.00119 -0.00119 -2.14076 D33 -0.10873 0.00000 0.00000 -0.00116 -0.00116 -0.10989 D34 1.05145 -0.00001 0.00000 -0.00024 -0.00024 1.05122 D35 -3.13195 -0.00001 0.00000 -0.00027 -0.00027 -3.13221 D36 -1.03078 -0.00001 0.00000 -0.00022 -0.00022 -1.03100 D37 -1.12365 -0.00001 0.00000 -0.00023 -0.00023 -1.12388 D38 0.97614 -0.00001 0.00000 -0.00026 -0.00026 0.97588 D39 3.07731 -0.00001 0.00000 -0.00022 -0.00022 3.07709 D40 -3.07635 -0.00001 0.00000 -0.00028 -0.00028 -3.07663 D41 -0.97656 -0.00001 0.00000 -0.00031 -0.00031 -0.97687 D42 1.12461 -0.00001 0.00000 -0.00027 -0.00027 1.12434 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002993 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-7.779308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040822 -0.014609 -0.002565 2 1 0 -0.054456 -0.036922 1.091021 3 1 0 1.005441 -0.014481 -0.321499 4 6 0 -0.779856 1.199151 -0.548104 5 6 0 -0.169792 2.485556 -0.366710 6 6 0 -0.884046 3.707232 -0.857086 7 1 0 -0.378598 4.624535 -0.560821 8 1 0 -0.903044 3.660836 -1.952142 9 1 0 -1.916726 3.734493 -0.506839 10 1 0 0.909752 2.516118 -0.464818 11 1 0 -1.836808 1.206688 -0.262813 12 1 0 -0.494651 -0.939721 -0.365454 13 1 0 -0.842269 1.095074 -1.764520 14 8 0 -0.930896 0.890186 -3.242944 15 6 0 0.269667 1.379617 -3.720015 16 6 0 1.169018 0.310568 -4.358192 17 1 0 0.664837 -0.156298 -5.209888 18 1 0 2.113105 0.740372 -4.713791 19 1 0 1.401951 -0.475694 -3.633632 20 1 0 0.117693 2.184884 -4.469060 21 1 0 0.861032 1.863272 -2.907203 22 17 0 -0.003825 2.943613 1.849160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093898 0.000000 3 H 1.093794 1.766097 0.000000 4 C 1.522168 2.177340 2.170607 0.000000 5 C 2.529833 2.915677 2.762861 1.435243 0.000000 6 C 3.910669 4.301398 4.208106 2.529189 1.497705 7 H 4.684805 4.956090 4.846990 3.448830 2.157895 8 H 4.248902 4.863574 4.450760 2.836616 2.105359 9 H 4.222449 4.499419 4.756912 2.778873 2.152036 10 H 2.742599 3.141392 2.536460 2.143856 1.084423 11 H 2.187432 2.560510 3.094039 1.094804 2.103626 12 H 1.092467 1.769220 1.763031 2.165520 3.440648 13 H 2.231188 3.171148 2.593733 1.222455 2.083156 14 O 3.480078 4.517845 3.619760 2.716695 3.375975 15 C 3.982425 5.025705 3.746303 3.345906 3.558213 16 C 4.532212 5.595674 4.053062 4.370865 4.738662 17 H 5.256828 6.342956 4.902293 5.065235 5.579639 18 H 5.234983 6.244866 4.592271 5.092411 5.210988 19 H 3.934316 4.963465 3.367516 4.133505 4.681042 20 H 4.981212 5.990038 4.777820 4.141396 4.123388 21 H 3.574451 4.520470 3.198855 2.949393 2.811394 22 Cl 3.490176 3.075862 3.805351 3.064678 2.268797 6 7 8 9 10 6 C 0.000000 7 H 1.088437 0.000000 8 H 1.096204 1.771873 0.000000 9 H 1.090800 1.777900 1.766884 0.000000 10 H 2.188684 2.472748 2.609356 3.078178 0.000000 11 H 2.741101 3.727850 3.122273 2.540814 3.049427 12 H 4.689084 5.568895 4.883594 4.887798 3.731628 13 H 2.765602 3.757789 2.573330 3.114924 2.603492 14 O 3.691918 4.630786 3.056705 4.067949 3.708049 15 C 3.865903 4.574959 3.115218 4.544255 3.506801 16 C 5.292461 5.951929 4.615930 6.006496 4.482191 17 H 6.022689 6.749736 5.257534 6.627321 5.451374 18 H 5.714835 6.208257 5.025232 6.550018 4.759738 19 H 5.516508 6.214890 5.025066 6.206136 4.385725 20 H 4.045662 4.633846 3.091150 4.715861 4.095245 21 H 3.263198 3.829721 2.693574 4.120577 2.528602 22 Cl 2.946467 2.962088 3.971512 3.136147 2.524256 11 12 13 14 15 11 H 0.000000 12 H 2.533573 0.000000 13 H 1.804630 2.493715 0.000000 14 O 3.130819 3.437851 1.495182 0.000000 15 C 4.052085 4.149289 2.267450 1.381482 0.000000 16 C 5.158503 4.502552 3.374590 2.447320 1.535893 17 H 5.708722 5.042490 3.963314 2.740504 2.175986 18 H 5.969126 5.341455 4.190256 3.384048 2.189632 19 H 4.968137 3.807021 3.316235 2.731381 2.175249 20 H 4.740196 5.194007 3.069813 2.068610 1.110234 21 H 3.834350 4.019345 2.190225 2.066549 1.115481 22 Cl 3.291985 4.497301 4.144728 5.568262 5.791079 16 17 18 19 20 16 C 0.000000 17 H 1.094326 0.000000 18 H 1.096577 1.774151 0.000000 19 H 1.094282 1.769162 1.775191 0.000000 20 H 2.151891 2.515815 2.475515 3.070169 0.000000 21 H 2.147351 3.069123 2.468269 2.508197 1.759371 22 Cl 6.843954 7.738651 7.239336 6.612781 6.364774 21 22 21 H 0.000000 22 Cl 4.953595 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.305941 2.023501 0.266417 2 1 0 -1.306764 2.464961 0.257491 3 1 0 0.097455 2.095139 -0.747744 4 6 0 -0.334546 0.578368 0.743671 5 6 0 -0.918936 -0.398672 -0.130287 6 6 0 -0.998740 -1.824943 0.319716 7 1 0 -1.561894 -2.443800 -0.376395 8 1 0 0.025719 -2.211041 0.375166 9 1 0 -1.439811 -1.906633 1.314013 10 1 0 -0.726929 -0.262703 -1.188880 11 1 0 -0.710926 0.484775 1.767474 12 1 0 0.326933 2.633223 0.915411 13 1 0 0.818773 0.189195 0.856790 14 8 0 2.248490 -0.215421 1.023421 15 6 0 2.630768 -0.617967 -0.241614 16 6 0 3.712833 0.267672 -0.877026 17 1 0 4.619489 0.264866 -0.264232 18 1 0 3.978621 -0.081858 -1.881848 19 1 0 3.363597 1.301776 -0.955238 20 1 0 3.003935 -1.663599 -0.245921 21 1 0 1.762793 -0.629108 -0.942180 22 17 0 -3.114797 0.077672 -0.444502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5877842 0.6181688 0.5615580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6770112761 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000020 0.000007 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 561 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1309 376. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720329048 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000016309 -0.000012205 -0.000019417 2 1 -0.000020456 -0.000015919 -0.000010638 3 1 -0.000019868 -0.000021718 -0.000009345 4 6 -0.000034167 0.000086699 0.000027972 5 6 -0.000006062 -0.000031916 -0.000041831 6 6 0.000027797 0.000001819 0.000010778 7 1 0.000023594 -0.000003292 0.000031409 8 1 0.000031337 0.000024520 0.000006422 9 1 0.000018097 0.000005889 0.000000710 10 1 0.000006884 -0.000024359 0.000018091 11 1 -0.000003696 0.000004782 0.000002082 12 1 -0.000030885 -0.000004988 -0.000013184 13 1 0.000049187 -0.000109956 -0.000046356 14 8 -0.000025608 0.000072676 0.000010696 15 6 -0.000017445 0.000024690 0.000001440 16 6 0.000013067 -0.000006131 -0.000013481 17 1 -0.000018428 0.000008685 0.000000626 18 1 -0.000009396 0.000001223 -0.000012133 19 1 -0.000010368 0.000006753 -0.000003921 20 1 0.000027229 0.000018132 0.000010293 21 1 0.000004741 -0.000015146 0.000013034 22 17 0.000010750 -0.000010239 0.000036753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109956 RMS 0.000027360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147719 RMS 0.000018099 Search for a saddle point. Step number 29 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00844 0.00232 0.00482 0.00526 0.00980 Eigenvalues --- 0.01867 0.02662 0.03549 0.04856 0.05516 Eigenvalues --- 0.05577 0.05618 0.05651 0.05943 0.06063 Eigenvalues --- 0.06167 0.06922 0.06927 0.07329 0.07930 Eigenvalues --- 0.10126 0.12296 0.12679 0.12964 0.14151 Eigenvalues --- 0.15586 0.15825 0.15985 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16009 0.16031 0.16608 Eigenvalues --- 0.17527 0.17699 0.21732 0.22225 0.22918 Eigenvalues --- 0.24673 0.30121 0.32001 0.32489 0.34071 Eigenvalues --- 0.34272 0.34377 0.34401 0.34542 0.34726 Eigenvalues --- 0.34733 0.34795 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39500 0.40372 0.42908 0.48525 Eigenvectors required to have negative eigenvalues: R10 R14 D23 D24 D22 1 0.44842 -0.38988 -0.23643 -0.22575 -0.21888 D29 D32 D30 D33 D31 1 -0.20467 -0.19499 -0.19400 -0.18868 -0.18772 RFO step: Lambda0=6.697421426D-08 Lambda=-4.50469296D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190702 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 R2 2.06697 -0.00000 0.00000 0.00000 0.00000 2.06697 R3 2.87648 0.00000 0.00000 -0.00001 -0.00001 2.87647 R4 2.06446 0.00000 0.00000 -0.00001 -0.00001 2.06445 R5 2.71222 -0.00002 0.00000 0.00018 0.00018 2.71240 R6 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 R7 2.31010 0.00002 0.00000 -0.00027 -0.00027 2.30983 R8 2.83025 0.00000 0.00000 0.00005 0.00005 2.83030 R9 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R10 4.28741 0.00003 0.00000 -0.00096 -0.00096 4.28644 R11 2.05685 0.00000 0.00000 0.00001 0.00001 2.05685 R12 2.07152 0.00000 0.00000 -0.00000 -0.00000 2.07152 R13 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R14 2.82549 -0.00003 0.00000 0.00076 0.00076 2.82625 R15 2.61062 -0.00000 0.00000 -0.00005 -0.00005 2.61057 R16 2.90242 0.00001 0.00000 -0.00003 -0.00003 2.90238 R17 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 R18 2.10795 -0.00000 0.00000 0.00003 0.00003 2.10798 R19 2.06798 -0.00000 0.00000 0.00001 0.00001 2.06798 R20 2.07223 -0.00000 0.00000 0.00001 0.00001 2.07224 R21 2.06789 -0.00000 0.00000 -0.00001 -0.00001 2.06789 A1 1.87908 -0.00000 0.00000 0.00002 0.00002 1.87911 A2 1.94820 -0.00000 0.00000 -0.00003 -0.00003 1.94816 A3 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A4 1.93887 0.00000 0.00000 0.00004 0.00004 1.93891 A5 1.87613 -0.00000 0.00000 -0.00001 -0.00001 1.87611 A6 1.93317 0.00000 0.00000 -0.00001 -0.00001 1.93316 A7 2.05221 -0.00000 0.00000 -0.00003 -0.00003 2.05217 A8 1.96148 -0.00000 0.00000 -0.00003 -0.00003 1.96146 A9 1.88970 -0.00000 0.00000 0.00007 0.00007 1.88977 A10 1.95116 0.00001 0.00000 -0.00012 -0.00012 1.95104 A11 1.79648 0.00001 0.00000 0.00007 0.00007 1.79655 A12 1.78298 0.00000 0.00000 0.00008 0.00008 1.78306 A13 2.07947 0.00001 0.00000 -0.00009 -0.00009 2.07937 A14 2.02303 -0.00001 0.00000 -0.00004 -0.00004 2.02299 A15 1.91292 -0.00000 0.00000 0.00000 0.00000 1.91292 A16 2.00660 -0.00000 0.00000 -0.00004 -0.00004 2.00656 A17 1.76194 -0.00001 0.00000 0.00011 0.00011 1.76205 A18 1.58064 -0.00000 0.00000 0.00019 0.00019 1.58083 A19 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A20 1.87635 0.00001 0.00000 0.00006 0.00006 1.87640 A21 1.94630 -0.00000 0.00000 -0.00006 -0.00006 1.94624 A22 1.89191 -0.00000 0.00000 0.00003 0.00003 1.89195 A23 1.90835 0.00000 0.00000 -0.00002 -0.00002 1.90833 A24 1.88116 -0.00000 0.00000 -0.00001 -0.00001 1.88115 A25 1.81461 0.00000 0.00000 0.00001 0.00001 1.81462 A26 1.98861 0.00000 0.00000 -0.00001 -0.00001 1.98860 A27 1.95087 0.00000 0.00000 0.00004 0.00004 1.95091 A28 1.94195 0.00000 0.00000 0.00003 0.00003 1.94198 A29 1.88039 -0.00000 0.00000 -0.00003 -0.00003 1.88036 A30 1.86934 -0.00000 0.00000 -0.00001 -0.00001 1.86933 A31 1.82316 0.00000 0.00000 -0.00001 -0.00001 1.82315 A32 1.92896 -0.00001 0.00000 -0.00015 -0.00015 1.92881 A33 1.94556 -0.00000 0.00000 0.00006 0.00006 1.94562 A34 1.92799 -0.00001 0.00000 0.00011 0.00011 1.92810 A35 1.88756 0.00000 0.00000 0.00001 0.00001 1.88756 A36 1.88269 0.00000 0.00000 -0.00003 -0.00003 1.88266 A37 1.88923 0.00000 0.00000 0.00001 0.00001 1.88924 A38 3.19364 -0.00015 0.00000 -0.00113 -0.00113 3.19251 A39 3.15118 0.00007 0.00000 0.00063 0.00063 3.15181 D1 1.23258 -0.00000 0.00000 -0.00302 -0.00302 1.22956 D2 -1.06995 -0.00000 0.00000 -0.00277 -0.00277 -1.07272 D3 -3.02604 -0.00000 0.00000 -0.00289 -0.00289 -3.02894 D4 -0.86494 -0.00000 0.00000 -0.00305 -0.00305 -0.86799 D5 3.11572 -0.00000 0.00000 -0.00281 -0.00281 3.11291 D6 1.15962 0.00000 0.00000 -0.00293 -0.00293 1.15670 D7 -2.94871 -0.00000 0.00000 -0.00306 -0.00306 -2.95177 D8 1.03195 -0.00000 0.00000 -0.00281 -0.00281 1.02914 D9 -0.92415 -0.00000 0.00000 -0.00293 -0.00293 -0.92707 D10 -3.11316 -0.00000 0.00000 0.00013 0.00013 -3.11303 D11 0.65806 -0.00001 0.00000 0.00042 0.00042 0.65848 D12 -1.09844 -0.00001 0.00000 0.00021 0.00021 -1.09823 D13 -0.80599 -0.00001 0.00000 -0.00008 -0.00008 -0.80606 D14 2.96523 -0.00001 0.00000 0.00021 0.00021 2.96544 D15 1.20873 -0.00001 0.00000 0.00001 0.00001 1.20874 D16 1.09530 -0.00000 0.00000 0.00000 0.00000 1.09530 D17 -1.41667 -0.00001 0.00000 0.00029 0.00029 -1.41638 D18 3.11002 -0.00000 0.00000 0.00009 0.00009 3.11011 D19 -1.47360 -0.00000 0.00000 -0.00118 -0.00118 -1.47478 D20 0.71493 0.00001 0.00000 -0.00098 -0.00098 0.71395 D21 2.74842 -0.00001 0.00000 -0.00134 -0.00134 2.74709 D22 3.02630 -0.00001 0.00000 -0.00006 -0.00006 3.02624 D23 -1.17900 -0.00001 0.00000 0.00002 0.00002 -1.17898 D24 0.87947 -0.00001 0.00000 0.00001 0.00001 0.87947 D25 -0.73925 -0.00001 0.00000 -0.00035 -0.00035 -0.73960 D26 1.33863 -0.00001 0.00000 -0.00027 -0.00027 1.33836 D27 -2.88609 -0.00000 0.00000 -0.00028 -0.00028 -2.88637 D28 0.93289 -0.00001 0.00000 -0.00009 -0.00009 0.93280 D29 3.01077 -0.00001 0.00000 -0.00002 -0.00002 3.01076 D30 -1.21394 -0.00001 0.00000 -0.00003 -0.00003 -1.21397 D31 2.00555 0.00000 0.00000 -0.00155 -0.00155 2.00400 D32 -2.14076 0.00000 0.00000 -0.00157 -0.00157 -2.14233 D33 -0.10989 0.00001 0.00000 -0.00154 -0.00154 -0.11143 D34 1.05122 -0.00001 0.00000 -0.00239 -0.00239 1.04883 D35 -3.13221 -0.00001 0.00000 -0.00244 -0.00244 -3.13466 D36 -1.03100 -0.00001 0.00000 -0.00232 -0.00232 -1.03332 D37 -1.12388 -0.00001 0.00000 -0.00240 -0.00240 -1.12628 D38 0.97588 -0.00001 0.00000 -0.00246 -0.00246 0.97342 D39 3.07709 -0.00001 0.00000 -0.00234 -0.00234 3.07476 D40 -3.07663 -0.00001 0.00000 -0.00237 -0.00237 -3.07899 D41 -0.97687 -0.00001 0.00000 -0.00243 -0.00243 -0.97930 D42 1.12434 -0.00001 0.00000 -0.00230 -0.00230 1.12204 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006687 0.001800 NO RMS Displacement 0.001907 0.001200 NO Predicted change in Energy=-1.917474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041679 -0.015284 -0.001624 2 1 0 -0.053301 -0.035517 1.092024 3 1 0 1.003979 -0.017339 -0.322535 4 6 0 -0.779958 1.198542 -0.548019 5 6 0 -0.169416 2.484848 -0.366771 6 6 0 -0.883101 3.706594 -0.857887 7 1 0 -0.377511 4.623847 -0.561697 8 1 0 -0.901717 3.659853 -1.952934 9 1 0 -1.915901 3.734254 -0.508032 10 1 0 0.910155 2.514961 -0.464730 11 1 0 -1.836997 1.206699 -0.263061 12 1 0 -0.497579 -0.940387 -0.361915 13 1 0 -0.841940 1.094030 -1.764275 14 8 0 -0.931095 0.890206 -3.243222 15 6 0 0.269037 1.380514 -3.720398 16 6 0 1.169480 0.311969 -4.357835 17 1 0 0.664774 -0.157457 -5.207816 18 1 0 2.112184 0.742859 -4.715797 19 1 0 1.405054 -0.472500 -3.632191 20 1 0 0.116433 2.185199 -4.469941 21 1 0 0.859859 1.865207 -2.907789 22 17 0 -0.004054 2.943373 1.848525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093897 0.000000 3 H 1.093795 1.766111 0.000000 4 C 1.522162 2.177308 2.170631 0.000000 5 C 2.529884 2.914414 2.764011 1.435339 0.000000 6 C 3.910697 4.300478 4.208960 2.529225 1.497732 7 H 4.684869 4.954753 4.848332 3.448893 2.157919 8 H 4.248989 4.862853 4.451024 2.836664 2.105424 9 H 4.222345 4.498959 4.757579 2.778813 2.152018 10 H 2.742734 3.139533 2.538024 2.143916 1.084424 11 H 2.187409 2.561430 3.094018 1.094805 2.103627 12 H 1.092461 1.769213 1.763021 2.165500 3.440924 13 H 2.231129 3.171163 2.592522 1.222311 2.083190 14 O 3.481226 4.519053 3.619194 2.716990 3.375945 15 C 3.984228 5.026773 3.746946 3.346265 3.557893 16 C 4.533275 5.596151 4.052096 4.370471 4.737366 17 H 5.255828 6.341805 4.899047 5.063565 5.577935 18 H 5.238066 6.247078 4.594211 5.093379 5.210974 19 H 3.934857 4.963463 3.364796 4.132648 4.678443 20 H 4.983271 5.991314 4.779110 4.142280 4.124015 21 H 3.576984 4.521628 3.201295 2.949908 2.810717 22 Cl 3.489716 3.073842 3.807289 3.064292 2.268288 6 7 8 9 10 6 C 0.000000 7 H 1.088440 0.000000 8 H 1.096202 1.771896 0.000000 9 H 1.090798 1.777892 1.766875 0.000000 10 H 2.188681 2.472830 2.609292 3.078172 0.000000 11 H 2.741023 3.727758 3.122240 2.540624 3.049436 12 H 4.689248 5.569114 4.884350 4.887255 3.732521 13 H 2.765632 3.757857 2.573443 3.114855 2.603401 14 O 3.691093 4.630022 3.055593 4.066905 3.708105 15 C 3.864199 4.573251 3.112873 4.542394 3.506761 16 C 5.290199 5.949465 4.613213 6.004382 4.480702 17 H 6.020688 6.747862 5.255474 6.625200 5.449669 18 H 5.713049 6.206222 5.022536 6.548221 4.759914 19 H 5.513369 6.211137 5.021697 6.203700 4.382083 20 H 4.044830 4.633072 3.089751 4.714519 4.096395 21 H 3.260477 3.826921 2.689916 4.117890 2.528487 22 Cl 2.946166 2.961863 3.971175 3.135923 2.523978 11 12 13 14 15 11 H 0.000000 12 H 2.532547 0.000000 13 H 1.804571 2.494805 0.000000 14 O 3.130844 3.441066 1.495585 0.000000 15 C 4.052008 4.153755 2.267764 1.381454 0.000000 16 C 5.158160 4.507200 3.374016 2.447272 1.535875 17 H 5.707047 5.044482 3.961613 2.739348 2.175862 18 H 5.969760 5.347940 4.190662 3.384042 2.189661 19 H 4.968062 3.812300 3.315435 2.732373 2.175311 20 H 4.740379 5.198286 3.070791 2.068614 1.110235 21 H 3.834221 4.024359 2.190537 2.066557 1.115496 22 Cl 3.291582 4.495910 4.144207 5.567835 5.790510 16 17 18 19 20 16 C 0.000000 17 H 1.094329 0.000000 18 H 1.096583 1.774162 0.000000 19 H 1.094279 1.769141 1.775200 0.000000 20 H 2.151851 2.516579 2.474633 3.070135 0.000000 21 H 2.147335 3.069096 2.469186 2.507364 1.759374 22 Cl 6.842542 7.736564 7.239548 6.609994 6.364933 21 22 21 H 0.000000 22 Cl 4.952909 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.307480 2.024446 0.265569 2 1 0 -1.309071 2.464091 0.253814 3 1 0 0.098514 2.096448 -0.747531 4 6 0 -0.334791 0.579459 0.743318 5 6 0 -0.918600 -0.398393 -0.130278 6 6 0 -0.997244 -1.824550 0.320379 7 1 0 -1.560062 -2.444139 -0.375356 8 1 0 0.027498 -2.209881 0.375904 9 1 0 -1.438136 -1.906075 1.314768 10 1 0 -0.726556 -0.262791 -1.188912 11 1 0 -0.711122 0.485907 1.767145 12 1 0 0.322552 2.635538 0.916029 13 1 0 0.818709 0.191293 0.856488 14 8 0 2.248580 -0.213976 1.023831 15 6 0 2.630771 -0.618383 -0.240606 16 6 0 3.711820 0.267103 -0.877913 17 1 0 4.617770 0.267992 -0.264063 18 1 0 3.979395 -0.085346 -1.881246 19 1 0 3.360858 1.300318 -0.960007 20 1 0 3.004891 -1.663681 -0.243257 21 1 0 1.762574 -0.631520 -0.940886 22 17 0 -3.114312 0.076210 -0.444492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5870001 0.6183414 0.5616899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6966991036 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000397 0.000002 -0.000141 Ang= 0.05 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. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 995 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1495 733. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720327886 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000008310 -0.000014224 -0.000010569 2 1 -0.000026157 -0.000021475 -0.000008133 3 1 -0.000017980 -0.000017410 -0.000004200 4 6 -0.000042515 0.000070174 -0.000018069 5 6 0.000007304 -0.000013370 -0.000013817 6 6 0.000026672 -0.000001953 0.000010415 7 1 0.000024598 -0.000004128 0.000029217 8 1 0.000032578 0.000022619 0.000013078 9 1 0.000016252 0.000007846 0.000002339 10 1 0.000008129 -0.000024635 0.000013544 11 1 -0.000001167 0.000004294 0.000013371 12 1 -0.000027750 -0.000003603 -0.000022274 13 1 0.000025586 -0.000071438 0.000002659 14 8 -0.000012086 0.000054749 -0.000008178 15 6 -0.000023335 0.000020068 0.000005673 16 6 0.000016008 -0.000014717 -0.000021108 17 1 -0.000011424 0.000016230 -0.000005502 18 1 -0.000005852 -0.000000268 -0.000000842 19 1 -0.000015962 -0.000000932 -0.000006329 20 1 0.000018242 0.000021652 0.000008210 21 1 0.000010056 -0.000013292 0.000006592 22 17 0.000007114 -0.000016191 0.000013925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071438 RMS 0.000021232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099671 RMS 0.000012569 Search for a saddle point. Step number 30 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00846 0.00161 0.00322 0.00453 0.01021 Eigenvalues --- 0.01859 0.02639 0.03555 0.04845 0.05510 Eigenvalues --- 0.05554 0.05617 0.05651 0.05929 0.06063 Eigenvalues --- 0.06162 0.06922 0.06927 0.07329 0.07931 Eigenvalues --- 0.10122 0.12296 0.12679 0.12961 0.14151 Eigenvalues --- 0.15565 0.15826 0.15985 0.15998 0.15998 Eigenvalues --- 0.16000 0.16001 0.16010 0.16032 0.16608 Eigenvalues --- 0.17526 0.17694 0.21701 0.22217 0.22919 Eigenvalues --- 0.24635 0.30120 0.32000 0.32446 0.34059 Eigenvalues --- 0.34272 0.34376 0.34401 0.34542 0.34726 Eigenvalues --- 0.34732 0.34794 0.34812 0.34841 0.34991 Eigenvalues --- 0.35466 0.39055 0.40101 0.42441 0.48523 Eigenvectors required to have negative eigenvalues: R10 R14 D32 D23 D31 1 -0.44575 0.38338 0.23532 0.22985 0.22981 D33 D24 D22 D29 D30 1 0.22969 0.22042 0.21259 0.19632 0.18690 RFO step: Lambda0=1.672729053D-09 Lambda=-9.83076414D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047148 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.87647 0.00001 0.00000 0.00002 0.00002 2.87648 R4 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R5 2.71240 -0.00000 0.00000 0.00004 0.00004 2.71243 R6 2.06888 -0.00000 0.00000 0.00001 0.00001 2.06889 R7 2.30983 -0.00000 0.00000 -0.00010 -0.00010 2.30973 R8 2.83030 -0.00000 0.00000 -0.00001 -0.00001 2.83029 R9 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R10 4.28644 0.00001 0.00000 -0.00017 -0.00017 4.28627 R11 2.05685 -0.00000 0.00000 -0.00000 -0.00000 2.05685 R12 2.07152 -0.00000 0.00000 -0.00001 -0.00001 2.07152 R13 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R14 2.82625 -0.00000 0.00000 0.00028 0.00028 2.82653 R15 2.61057 -0.00001 0.00000 -0.00003 -0.00003 2.61054 R16 2.90238 0.00002 0.00000 0.00002 0.00002 2.90240 R17 2.09804 0.00000 0.00000 0.00001 0.00001 2.09805 R18 2.10798 -0.00000 0.00000 0.00001 0.00001 2.10799 R19 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 R20 2.07224 -0.00000 0.00000 -0.00000 -0.00000 2.07224 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87911 -0.00000 0.00000 -0.00001 -0.00001 1.87909 A2 1.94816 0.00000 0.00000 0.00003 0.00003 1.94819 A3 1.88560 0.00000 0.00000 -0.00001 -0.00001 1.88559 A4 1.93891 -0.00000 0.00000 -0.00001 -0.00001 1.93890 A5 1.87611 0.00000 0.00000 0.00000 0.00000 1.87612 A6 1.93316 -0.00000 0.00000 0.00001 0.00001 1.93317 A7 2.05217 -0.00001 0.00000 -0.00005 -0.00005 2.05212 A8 1.96146 -0.00000 0.00000 -0.00005 -0.00005 1.96141 A9 1.88977 -0.00001 0.00000 0.00006 0.00006 1.88983 A10 1.95104 0.00001 0.00000 -0.00005 -0.00005 1.95099 A11 1.79655 0.00002 0.00000 0.00012 0.00012 1.79667 A12 1.78306 0.00000 0.00000 0.00001 0.00001 1.78307 A13 2.07937 0.00001 0.00000 0.00000 0.00000 2.07937 A14 2.02299 -0.00000 0.00000 -0.00001 -0.00001 2.02298 A15 1.91292 -0.00000 0.00000 -0.00004 -0.00004 1.91289 A16 2.00656 -0.00000 0.00000 0.00001 0.00001 2.00658 A17 1.76205 -0.00001 0.00000 0.00000 0.00000 1.76205 A18 1.58083 0.00000 0.00000 0.00003 0.00003 1.58086 A19 1.95720 -0.00000 0.00000 -0.00000 -0.00000 1.95720 A20 1.87640 0.00001 0.00000 -0.00001 -0.00001 1.87639 A21 1.94624 -0.00000 0.00000 0.00000 0.00000 1.94625 A22 1.89195 -0.00000 0.00000 0.00002 0.00002 1.89196 A23 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A24 1.88115 -0.00000 0.00000 -0.00001 -0.00001 1.88114 A25 1.81462 0.00000 0.00000 -0.00003 -0.00003 1.81459 A26 1.98860 0.00001 0.00000 0.00001 0.00001 1.98861 A27 1.95091 0.00000 0.00000 0.00002 0.00002 1.95094 A28 1.94198 -0.00000 0.00000 -0.00002 -0.00002 1.94197 A29 1.88036 -0.00000 0.00000 0.00002 0.00002 1.88037 A30 1.86933 -0.00001 0.00000 -0.00002 -0.00002 1.86931 A31 1.82315 0.00000 0.00000 -0.00001 -0.00001 1.82313 A32 1.92881 -0.00000 0.00000 -0.00006 -0.00006 1.92875 A33 1.94562 -0.00000 0.00000 -0.00001 -0.00001 1.94561 A34 1.92810 -0.00000 0.00000 0.00006 0.00006 1.92816 A35 1.88756 0.00000 0.00000 0.00000 0.00000 1.88756 A36 1.88266 0.00000 0.00000 -0.00001 -0.00001 1.88265 A37 1.88924 0.00000 0.00000 0.00000 0.00000 1.88924 A38 3.19251 -0.00010 0.00000 -0.00044 -0.00044 3.19206 A39 3.15181 0.00005 0.00000 -0.00005 -0.00005 3.15176 D1 1.22956 0.00000 0.00000 0.00087 0.00087 1.23042 D2 -1.07272 0.00000 0.00000 0.00105 0.00105 -1.07167 D3 -3.02894 0.00001 0.00000 0.00103 0.00103 -3.02791 D4 -0.86799 -0.00000 0.00000 0.00088 0.00088 -0.86712 D5 3.11291 0.00000 0.00000 0.00106 0.00106 3.11397 D6 1.15670 0.00001 0.00000 0.00104 0.00104 1.15773 D7 -2.95177 0.00000 0.00000 0.00088 0.00088 -2.95089 D8 1.02914 0.00000 0.00000 0.00106 0.00106 1.03020 D9 -0.92707 0.00001 0.00000 0.00104 0.00104 -0.92604 D10 -3.11303 -0.00000 0.00000 -0.00013 -0.00013 -3.11316 D11 0.65848 -0.00001 0.00000 -0.00014 -0.00014 0.65833 D12 -1.09823 -0.00001 0.00000 -0.00015 -0.00015 -1.09838 D13 -0.80606 -0.00001 0.00000 -0.00031 -0.00031 -0.80637 D14 2.96544 -0.00001 0.00000 -0.00033 -0.00033 2.96512 D15 1.20874 -0.00001 0.00000 -0.00033 -0.00033 1.20841 D16 1.09530 0.00000 0.00000 -0.00025 -0.00025 1.09505 D17 -1.41638 -0.00000 0.00000 -0.00027 -0.00027 -1.41665 D18 3.11011 -0.00000 0.00000 -0.00028 -0.00028 3.10983 D19 -1.47478 0.00001 0.00000 0.00047 0.00047 -1.47431 D20 0.71395 0.00001 0.00000 0.00049 0.00049 0.71444 D21 2.74709 0.00000 0.00000 0.00041 0.00041 2.74750 D22 3.02624 -0.00001 0.00000 0.00002 0.00002 3.02627 D23 -1.17898 -0.00001 0.00000 0.00004 0.00004 -1.17894 D24 0.87947 -0.00001 0.00000 0.00003 0.00003 0.87950 D25 -0.73960 -0.00001 0.00000 0.00003 0.00003 -0.73957 D26 1.33836 -0.00001 0.00000 0.00005 0.00005 1.33841 D27 -2.88637 -0.00000 0.00000 0.00003 0.00003 -2.88634 D28 0.93280 -0.00001 0.00000 0.00007 0.00007 0.93286 D29 3.01076 -0.00001 0.00000 0.00008 0.00008 3.01084 D30 -1.21397 -0.00001 0.00000 0.00007 0.00007 -1.21390 D31 2.00400 0.00001 0.00000 -0.00036 -0.00036 2.00365 D32 -2.14233 0.00001 0.00000 -0.00031 -0.00031 -2.14264 D33 -0.11143 0.00001 0.00000 -0.00032 -0.00032 -0.11175 D34 1.04883 0.00000 0.00000 -0.00102 -0.00102 1.04781 D35 -3.13466 -0.00000 0.00000 -0.00106 -0.00106 -3.13572 D36 -1.03332 -0.00000 0.00000 -0.00102 -0.00102 -1.03434 D37 -1.12628 -0.00000 0.00000 -0.00107 -0.00107 -1.12736 D38 0.97342 -0.00000 0.00000 -0.00111 -0.00111 0.97230 D39 3.07476 -0.00000 0.00000 -0.00107 -0.00107 3.07368 D40 -3.07899 -0.00000 0.00000 -0.00106 -0.00106 -3.08005 D41 -0.97930 -0.00000 0.00000 -0.00110 -0.00110 -0.98039 D42 1.12204 -0.00000 0.00000 -0.00105 -0.00105 1.12099 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-4.831747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5222 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0925 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4353 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0948 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2223 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2683 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4956 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3815 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5359 -DE/DX = 0.0 ! ! R17 R(15,20) 1.1102 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1155 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6648 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.6216 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.0367 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0914 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.4935 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.7618 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.5808 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.3832 -DE/DX = 0.0 ! ! A9 A(1,4,13) 108.2759 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.7863 -DE/DX = 0.0 ! ! A11 A(5,4,13) 102.9349 -DE/DX = 0.0 ! ! A12 A(11,4,13) 102.1617 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.1394 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.9087 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.6024 -DE/DX = 0.0 ! ! A16 A(6,5,10) 114.9676 -DE/DX = 0.0 ! ! A17 A(6,5,22) 100.9579 -DE/DX = 0.0 ! ! A18 A(10,5,22) 90.5749 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.1393 -DE/DX = 0.0 ! ! A20 A(5,6,8) 107.5099 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5116 -DE/DX = 0.0 ! ! A22 A(7,6,8) 108.4005 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3393 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.782 -DE/DX = 0.0 ! ! A25 A(13,14,15) 103.97 -DE/DX = 0.0 ! ! A26 A(14,15,16) 113.9384 -DE/DX = 0.0 ! ! A27 A(14,15,20) 111.7791 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2674 -DE/DX = 0.0 ! ! A29 A(16,15,20) 107.7365 -DE/DX = 0.0 ! ! A30 A(16,15,21) 107.1047 -DE/DX = 0.0 ! ! A31 A(20,15,21) 104.4587 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.5124 -DE/DX = 0.0 ! ! A33 A(15,16,18) 111.4758 -DE/DX = 0.0 ! ! A34 A(15,16,19) 110.4717 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.1493 -DE/DX = 0.0 ! ! A36 A(17,16,19) 107.8683 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.2455 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 182.9172 -DE/DX = -0.0001 ! ! A39 L(4,13,14,8,-2) 180.5855 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 70.4484 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -61.4625 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -173.5453 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -49.7324 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 178.3568 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 66.274 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -169.1237 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 58.9654 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -53.1174 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -178.3635 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 37.7279 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -62.9237 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -46.1841 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 169.9073 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 69.2557 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 62.7561 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -81.1525 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 178.1959 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -84.4987 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) 40.9064 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 157.3966 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 173.391 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -67.5507 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 50.3902 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -42.376 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 76.6824 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -165.3768 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 53.4453 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 172.5037 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -69.5555 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 114.8209 -DE/DX = 0.0 ! ! D32 D(13,14,15,20) -122.7466 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) -6.3847 -DE/DX = 0.0 ! ! D34 D(14,15,16,17) 60.0935 -DE/DX = 0.0 ! ! D35 D(14,15,16,18) -179.6027 -DE/DX = 0.0 ! ! D36 D(14,15,16,19) -59.2048 -DE/DX = 0.0 ! ! D37 D(20,15,16,17) -64.5312 -DE/DX = 0.0 ! ! D38 D(20,15,16,18) 55.7726 -DE/DX = 0.0 ! ! D39 D(20,15,16,19) 176.1705 -DE/DX = 0.0 ! ! D40 D(21,15,16,17) -176.4133 -DE/DX = 0.0 ! ! D41 D(21,15,16,18) -56.1095 -DE/DX = 0.0 ! ! D42 D(21,15,16,19) 64.2884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041679 -0.015284 -0.001624 2 1 0 -0.053301 -0.035517 1.092024 3 1 0 1.003979 -0.017339 -0.322535 4 6 0 -0.779958 1.198542 -0.548019 5 6 0 -0.169416 2.484848 -0.366771 6 6 0 -0.883101 3.706594 -0.857887 7 1 0 -0.377511 4.623847 -0.561697 8 1 0 -0.901717 3.659853 -1.952934 9 1 0 -1.915901 3.734254 -0.508032 10 1 0 0.910155 2.514961 -0.464730 11 1 0 -1.836997 1.206699 -0.263061 12 1 0 -0.497579 -0.940387 -0.361915 13 1 0 -0.841940 1.094030 -1.764275 14 8 0 -0.931095 0.890206 -3.243222 15 6 0 0.269037 1.380514 -3.720398 16 6 0 1.169480 0.311969 -4.357835 17 1 0 0.664774 -0.157457 -5.207816 18 1 0 2.112184 0.742859 -4.715797 19 1 0 1.405054 -0.472500 -3.632191 20 1 0 0.116433 2.185199 -4.469941 21 1 0 0.859859 1.865207 -2.907789 22 17 0 -0.004054 2.943373 1.848525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093897 0.000000 3 H 1.093795 1.766111 0.000000 4 C 1.522162 2.177308 2.170631 0.000000 5 C 2.529884 2.914414 2.764011 1.435339 0.000000 6 C 3.910697 4.300478 4.208960 2.529225 1.497732 7 H 4.684869 4.954753 4.848332 3.448893 2.157919 8 H 4.248989 4.862853 4.451024 2.836664 2.105424 9 H 4.222345 4.498959 4.757579 2.778813 2.152018 10 H 2.742734 3.139533 2.538024 2.143916 1.084424 11 H 2.187409 2.561430 3.094018 1.094805 2.103627 12 H 1.092461 1.769213 1.763021 2.165500 3.440924 13 H 2.231129 3.171163 2.592522 1.222311 2.083190 14 O 3.481226 4.519053 3.619194 2.716990 3.375945 15 C 3.984228 5.026773 3.746946 3.346265 3.557893 16 C 4.533275 5.596151 4.052096 4.370471 4.737366 17 H 5.255828 6.341805 4.899047 5.063565 5.577935 18 H 5.238066 6.247078 4.594211 5.093379 5.210974 19 H 3.934857 4.963463 3.364796 4.132648 4.678443 20 H 4.983271 5.991314 4.779110 4.142280 4.124015 21 H 3.576984 4.521628 3.201295 2.949908 2.810717 22 Cl 3.489716 3.073842 3.807289 3.064292 2.268288 6 7 8 9 10 6 C 0.000000 7 H 1.088440 0.000000 8 H 1.096202 1.771896 0.000000 9 H 1.090798 1.777892 1.766875 0.000000 10 H 2.188681 2.472830 2.609292 3.078172 0.000000 11 H 2.741023 3.727758 3.122240 2.540624 3.049436 12 H 4.689248 5.569114 4.884350 4.887255 3.732521 13 H 2.765632 3.757857 2.573443 3.114855 2.603401 14 O 3.691093 4.630022 3.055593 4.066905 3.708105 15 C 3.864199 4.573251 3.112873 4.542394 3.506761 16 C 5.290199 5.949465 4.613213 6.004382 4.480702 17 H 6.020688 6.747862 5.255474 6.625200 5.449669 18 H 5.713049 6.206222 5.022536 6.548221 4.759914 19 H 5.513369 6.211137 5.021697 6.203700 4.382083 20 H 4.044830 4.633072 3.089751 4.714519 4.096395 21 H 3.260477 3.826921 2.689916 4.117890 2.528487 22 Cl 2.946166 2.961863 3.971175 3.135923 2.523978 11 12 13 14 15 11 H 0.000000 12 H 2.532547 0.000000 13 H 1.804571 2.494805 0.000000 14 O 3.130844 3.441066 1.495585 0.000000 15 C 4.052008 4.153755 2.267764 1.381454 0.000000 16 C 5.158160 4.507200 3.374016 2.447272 1.535875 17 H 5.707047 5.044482 3.961613 2.739348 2.175862 18 H 5.969760 5.347940 4.190662 3.384042 2.189661 19 H 4.968062 3.812300 3.315435 2.732373 2.175311 20 H 4.740379 5.198286 3.070791 2.068614 1.110235 21 H 3.834221 4.024359 2.190537 2.066557 1.115496 22 Cl 3.291582 4.495910 4.144207 5.567835 5.790510 16 17 18 19 20 16 C 0.000000 17 H 1.094329 0.000000 18 H 1.096583 1.774162 0.000000 19 H 1.094279 1.769141 1.775200 0.000000 20 H 2.151851 2.516579 2.474633 3.070135 0.000000 21 H 2.147335 3.069096 2.469186 2.507364 1.759374 22 Cl 6.842542 7.736564 7.239548 6.609994 6.364933 21 22 21 H 0.000000 22 Cl 4.952909 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.307480 2.024446 0.265569 2 1 0 -1.309071 2.464091 0.253814 3 1 0 0.098514 2.096448 -0.747531 4 6 0 -0.334791 0.579459 0.743318 5 6 0 -0.918600 -0.398393 -0.130278 6 6 0 -0.997244 -1.824550 0.320379 7 1 0 -1.560062 -2.444139 -0.375356 8 1 0 0.027498 -2.209881 0.375904 9 1 0 -1.438136 -1.906075 1.314768 10 1 0 -0.726556 -0.262791 -1.188912 11 1 0 -0.711122 0.485907 1.767145 12 1 0 0.322552 2.635538 0.916029 13 1 0 0.818709 0.191293 0.856488 14 8 0 2.248580 -0.213976 1.023831 15 6 0 2.630771 -0.618383 -0.240606 16 6 0 3.711820 0.267103 -0.877913 17 1 0 4.617770 0.267992 -0.264063 18 1 0 3.979395 -0.085346 -1.881246 19 1 0 3.360858 1.300318 -0.960007 20 1 0 3.004891 -1.663681 -0.243257 21 1 0 1.762574 -0.631520 -0.940886 22 17 0 -3.114312 0.076210 -0.444492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5870001 0.6183414 0.5616899 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.47642 -19.02288 -10.22377 -10.17544 -10.16263 Alpha occ. eigenvalues -- -10.14902 -10.14443 -10.13595 -9.39037 -7.15133 Alpha occ. eigenvalues -- -7.14719 -7.14703 -0.90929 -0.81110 -0.73651 Alpha occ. eigenvalues -- -0.72253 -0.70347 -0.63647 -0.56718 -0.55668 Alpha occ. eigenvalues -- -0.46136 -0.43964 -0.43524 -0.42342 -0.40777 Alpha occ. eigenvalues -- -0.40298 -0.37596 -0.36050 -0.35617 -0.34771 Alpha occ. eigenvalues -- -0.34082 -0.33383 -0.31529 -0.28266 -0.26798 Alpha occ. eigenvalues -- -0.26674 -0.19876 -0.18765 Alpha virt. eigenvalues -- -0.03640 0.01121 0.02128 0.02572 0.03127 Alpha virt. eigenvalues -- 0.04456 0.05221 0.05704 0.05996 0.06600 Alpha virt. eigenvalues -- 0.07470 0.08107 0.08653 0.08827 0.09466 Alpha virt. eigenvalues -- 0.10357 0.10712 0.11149 0.11674 0.11850 Alpha virt. eigenvalues -- 0.12271 0.13008 0.14635 0.15273 0.16385 Alpha virt. eigenvalues -- 0.16571 0.17770 0.18191 0.19327 0.19585 Alpha virt. eigenvalues -- 0.19839 0.21186 0.21626 0.22066 0.22621 Alpha virt. eigenvalues -- 0.23240 0.24376 0.25103 0.26056 0.26849 Alpha virt. eigenvalues -- 0.27103 0.27471 0.28352 0.28926 0.29820 Alpha virt. eigenvalues -- 0.30566 0.31368 0.32185 0.32288 0.33970 Alpha virt. eigenvalues -- 0.36463 0.38502 0.40698 0.41768 0.42393 Alpha virt. eigenvalues -- 0.42922 0.43281 0.44383 0.45800 0.47543 Alpha virt. eigenvalues -- 0.48483 0.49218 0.49784 0.50450 0.51038 Alpha virt. eigenvalues -- 0.52936 0.53765 0.54284 0.54659 0.55849 Alpha virt. eigenvalues -- 0.56362 0.57752 0.58500 0.60183 0.60675 Alpha virt. eigenvalues -- 0.61076 0.62769 0.63486 0.64102 0.64924 Alpha virt. eigenvalues -- 0.65618 0.66758 0.67520 0.68760 0.69152 Alpha virt. eigenvalues -- 0.69908 0.71543 0.72388 0.73216 0.74833 Alpha virt. eigenvalues -- 0.75720 0.77257 0.77567 0.78356 0.78760 Alpha virt. eigenvalues -- 0.84476 0.85088 0.87122 0.89951 0.91074 Alpha virt. eigenvalues -- 0.93578 0.93835 0.96728 0.98197 1.01110 Alpha virt. eigenvalues -- 1.02061 1.02771 1.04348 1.05942 1.08724 Alpha virt. eigenvalues -- 1.09760 1.12396 1.15236 1.16592 1.16987 Alpha virt. eigenvalues -- 1.18534 1.20225 1.24431 1.25733 1.27474 Alpha virt. eigenvalues -- 1.28388 1.29398 1.30564 1.30902 1.32715 Alpha virt. eigenvalues -- 1.35834 1.37880 1.41754 1.43070 1.44720 Alpha virt. eigenvalues -- 1.46173 1.48136 1.48931 1.49413 1.50582 Alpha virt. eigenvalues -- 1.60877 1.61829 1.66254 1.72602 1.74707 Alpha virt. eigenvalues -- 1.75386 1.75870 1.78846 1.80744 1.81193 Alpha virt. eigenvalues -- 1.85356 1.87183 1.89266 1.91317 1.92477 Alpha virt. eigenvalues -- 1.94878 1.99204 2.02435 2.04346 2.09957 Alpha virt. eigenvalues -- 2.17562 2.19609 2.19928 2.20710 2.21832 Alpha virt. eigenvalues -- 2.24675 2.25238 2.27132 2.28937 2.31219 Alpha virt. eigenvalues -- 2.31587 2.34600 2.35590 2.36968 2.37414 Alpha virt. eigenvalues -- 2.38191 2.39274 2.40016 2.41736 2.42249 Alpha virt. eigenvalues -- 2.44598 2.45919 2.46752 2.48326 2.48858 Alpha virt. eigenvalues -- 2.50969 2.51869 2.52263 2.53997 2.55547 Alpha virt. eigenvalues -- 2.55869 2.66072 2.66553 2.68923 2.69720 Alpha virt. eigenvalues -- 2.71500 2.71855 2.73977 2.75550 2.79166 Alpha virt. eigenvalues -- 2.80568 2.82752 2.85369 2.87849 2.91331 Alpha virt. eigenvalues -- 2.96863 2.99309 3.03948 3.08345 3.20432 Alpha virt. eigenvalues -- 3.21045 3.23956 3.26619 3.27310 3.28394 Alpha virt. eigenvalues -- 3.29121 3.30231 3.31964 3.32524 3.35025 Alpha virt. eigenvalues -- 3.36804 3.41363 3.42051 3.44070 3.46945 Alpha virt. eigenvalues -- 3.47586 3.49642 3.50282 3.52785 3.53696 Alpha virt. eigenvalues -- 3.55407 3.57700 3.58886 3.60818 3.63095 Alpha virt. eigenvalues -- 3.63689 3.64503 3.71602 3.74086 3.76605 Alpha virt. eigenvalues -- 3.87863 3.95830 4.02544 4.18305 4.21408 Alpha virt. eigenvalues -- 4.24289 4.24401 4.25191 4.25741 4.26506 Alpha virt. eigenvalues -- 4.27634 4.45125 4.45524 4.50745 4.73150 Alpha virt. eigenvalues -- 5.17359 5.31043 5.73579 6.93372 7.12781 Alpha virt. eigenvalues -- 7.14962 7.16242 7.46088 9.82525 23.82089 Alpha virt. eigenvalues -- 23.94012 23.95135 23.98804 24.04918 24.09313 Alpha virt. eigenvalues -- 25.93909 26.02494 26.60415 50.05636 215.82154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388269 0.422053 0.441945 -0.202672 0.216827 -0.107466 2 H 0.422053 0.574671 -0.035805 -0.027065 -0.040834 -0.002417 3 H 0.441945 -0.035805 0.574889 -0.070207 -0.013617 0.002513 4 C -0.202672 -0.027065 -0.070207 6.395679 -0.455279 0.185132 5 C 0.216827 -0.040834 -0.013617 -0.455279 6.060720 -0.208708 6 C -0.107466 -0.002417 0.002513 0.185132 -0.208708 5.466881 7 H 0.001638 0.000018 0.000000 0.009066 -0.013440 0.383796 8 H -0.003549 -0.000074 0.000111 0.010256 -0.082181 0.431860 9 H 0.000309 0.000134 0.000009 -0.033746 -0.015589 0.423919 10 H 0.002177 0.000021 0.005722 -0.075046 0.453893 -0.029954 11 H -0.017953 -0.005535 0.007784 0.365815 -0.023508 -0.003320 12 H 0.407407 -0.032453 -0.029152 -0.051786 0.021921 0.000404 13 H -0.031393 0.005129 -0.004060 0.382126 -0.018817 -0.025872 14 O 0.021980 -0.001840 -0.002415 0.051622 -0.105242 -0.022486 15 C 0.010841 0.000736 0.003858 -0.114731 0.094900 0.001564 16 C -0.012588 -0.000449 -0.000815 0.045615 -0.041619 -0.002032 17 H -0.000270 -0.000001 0.000014 -0.000585 0.000081 -0.000041 18 H 0.000028 0.000003 -0.000031 -0.000755 0.001287 0.000271 19 H 0.002535 -0.000013 0.000011 0.001219 -0.000657 -0.000473 20 H 0.004033 -0.000003 -0.000088 0.004139 -0.008937 -0.000324 21 H -0.003232 0.000164 0.000506 -0.040130 0.053402 -0.000908 22 Cl 0.038622 0.016419 -0.001264 -0.059803 -0.310289 0.131804 7 8 9 10 11 12 1 C 0.001638 -0.003549 0.000309 0.002177 -0.017953 0.407407 2 H 0.000018 -0.000074 0.000134 0.000021 -0.005535 -0.032453 3 H 0.000000 0.000111 0.000009 0.005722 0.007784 -0.029152 4 C 0.009066 0.010256 -0.033746 -0.075046 0.365815 -0.051786 5 C -0.013440 -0.082181 -0.015589 0.453893 -0.023508 0.021921 6 C 0.383796 0.431860 0.423919 -0.029954 -0.003320 0.000404 7 H 0.547507 -0.024545 -0.029187 -0.007100 -0.000340 0.000010 8 H -0.024545 0.529821 -0.028107 -0.001048 0.000880 0.000020 9 H -0.029187 -0.028107 0.537992 0.005644 0.003202 -0.000020 10 H -0.007100 -0.001048 0.005644 0.557498 0.008573 -0.000253 11 H -0.000340 0.000880 0.003202 0.008573 0.600268 -0.003822 12 H 0.000010 0.000020 -0.000020 -0.000253 -0.003822 0.572914 13 H 0.000693 -0.004082 0.000774 -0.003817 -0.020260 -0.006107 14 O 0.000024 0.013689 -0.001692 0.000203 -0.004793 0.000385 15 C 0.000406 -0.010800 0.001018 -0.000930 0.005410 -0.000517 16 C 0.000051 0.006195 -0.000421 0.001919 -0.000607 0.000511 17 H 0.000000 -0.000007 0.000000 -0.000006 0.000004 0.000011 18 H -0.000001 -0.000037 0.000000 -0.000005 0.000002 -0.000008 19 H -0.000001 0.000044 -0.000001 0.000004 -0.000028 -0.000032 20 H -0.000170 0.001836 -0.000080 0.000076 -0.000079 -0.000028 21 H 0.000231 -0.005134 0.000381 0.001956 0.000781 0.000085 22 Cl -0.006998 0.006580 -0.001252 -0.059979 -0.006399 -0.001578 13 14 15 16 17 18 1 C -0.031393 0.021980 0.010841 -0.012588 -0.000270 0.000028 2 H 0.005129 -0.001840 0.000736 -0.000449 -0.000001 0.000003 3 H -0.004060 -0.002415 0.003858 -0.000815 0.000014 -0.000031 4 C 0.382126 0.051622 -0.114731 0.045615 -0.000585 -0.000755 5 C -0.018817 -0.105242 0.094900 -0.041619 0.000081 0.001287 6 C -0.025872 -0.022486 0.001564 -0.002032 -0.000041 0.000271 7 H 0.000693 0.000024 0.000406 0.000051 0.000000 -0.000001 8 H -0.004082 0.013689 -0.010800 0.006195 -0.000007 -0.000037 9 H 0.000774 -0.001692 0.001018 -0.000421 0.000000 0.000000 10 H -0.003817 0.000203 -0.000930 0.001919 -0.000006 -0.000005 11 H -0.020260 -0.004793 0.005410 -0.000607 0.000004 0.000002 12 H -0.006107 0.000385 -0.000517 0.000511 0.000011 -0.000008 13 H 0.329721 -0.001207 -0.003546 -0.002256 -0.000150 -0.000104 14 O -0.001207 8.964008 0.104610 -0.045525 -0.006063 0.008972 15 C -0.003546 0.104610 5.054908 0.056337 -0.036593 -0.025033 16 C -0.002256 -0.045525 0.056337 5.276345 0.417992 0.389358 17 H -0.000150 -0.006063 -0.036593 0.417992 0.596835 -0.034388 18 H -0.000104 0.008972 -0.025033 0.389358 -0.034388 0.599126 19 H 0.000446 0.004411 -0.086140 0.450559 -0.037179 -0.032990 20 H -0.001409 -0.056370 0.375231 -0.036941 -0.012130 -0.001202 21 H -0.000592 -0.104862 0.483878 -0.087838 0.009731 -0.001756 22 Cl 0.014733 -0.014423 0.008127 -0.003601 0.000007 0.000044 19 20 21 22 1 C 0.002535 0.004033 -0.003232 0.038622 2 H -0.000013 -0.000003 0.000164 0.016419 3 H 0.000011 -0.000088 0.000506 -0.001264 4 C 0.001219 0.004139 -0.040130 -0.059803 5 C -0.000657 -0.008937 0.053402 -0.310289 6 C -0.000473 -0.000324 -0.000908 0.131804 7 H -0.000001 -0.000170 0.000231 -0.006998 8 H 0.000044 0.001836 -0.005134 0.006580 9 H -0.000001 -0.000080 0.000381 -0.001252 10 H 0.000004 0.000076 0.001956 -0.059979 11 H -0.000028 -0.000079 0.000781 -0.006399 12 H -0.000032 -0.000028 0.000085 -0.001578 13 H 0.000446 -0.001409 -0.000592 0.014733 14 O 0.004411 -0.056370 -0.104862 -0.014423 15 C -0.086140 0.375231 0.483878 0.008127 16 C 0.450559 -0.036941 -0.087838 -0.003601 17 H -0.037179 -0.012130 0.009731 0.000007 18 H -0.032990 -0.001202 -0.001756 0.000044 19 H 0.598702 0.010905 -0.012527 -0.000094 20 H 0.010905 0.748269 -0.075271 -0.000747 21 H -0.012527 -0.075271 0.733191 0.005623 22 Cl -0.000094 -0.000747 0.005623 17.840839 Mulliken charges: 1 1 C -0.579541 2 H 0.127138 3 H 0.120091 4 C -0.318863 5 C 0.435685 6 C -0.624143 7 H 0.138342 8 H 0.158273 9 H 0.136711 10 H 0.140452 11 H 0.093927 12 H 0.122087 13 H 0.390049 14 O -0.802984 15 C 0.076468 16 C -0.410192 17 H 0.102738 18 H 0.097221 19 H 0.101298 20 H 0.049290 21 H 0.042323 22 Cl -0.596370 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.210225 4 C 0.165113 5 C 0.576137 6 C -0.190817 14 O -0.802984 15 C 0.168080 16 C -0.108934 22 Cl -0.596370 Electronic spatial extent (au): = 2090.0184 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8566 Y= -0.7632 Z= -2.3359 Tot= 2.6025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.7262 YY= -64.3517 ZZ= -69.5629 XY= 2.6709 XZ= -12.7524 YZ= 1.1329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1793 YY= 18.1952 ZZ= 12.9841 XY= 2.6709 XZ= -12.7524 YZ= 1.1329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.3693 YYY= -5.1094 ZZZ= -2.9993 XYY= -3.5577 XXY= -3.8802 XXZ= -2.8972 XZZ= -12.9407 YZZ= 0.6397 YYZ= 0.9171 XYZ= 1.8640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2686.0575 YYYY= -530.4815 ZZZZ= -263.3053 XXXY= -2.0236 XXXZ= -70.6806 YYYX= 8.7087 YYYZ= 1.9087 ZZZX= -19.4081 ZZZY= 3.2656 XXYY= -467.7759 XXZZ= -462.4568 YYZZ= -131.3505 XXYZ= 7.2647 YYXZ= 1.0210 ZZXY= 5.4872 N-N= 4.466966991036D+02 E-N=-2.727296440404D+03 KE= 7.701058542944D+02 B after Tr= 0.104431 0.006988 0.010842 Rot= 0.999941 0.005400 -0.007966 -0.004982 Ang= 1.24 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,1,D7,0 H,4,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 H,16,B16,15,A15,14,D14,0 H,16,B17,15,A16,14,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,16,D17,0 H,15,B20,14,A19,16,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.09389664 B2=1.09379508 B3=1.52216193 B4=1.4353388 B5=1.49773215 B6=1.08844026 B7=1.09620195 B8=1.0907981 B9=1.08442399 B10=1.0948049 B11=1.09246123 B12=2.23112911 B13=3.48122596 B14=1.38145413 B15=1.53587507 B16=1.09432936 B17=1.0965831 B18=1.09427909 B19=1.11023478 B20=1.11549567 B21=3.48971585 A1=107.66484007 A2=111.6215738 A3=117.58079565 A4=119.13936291 A5=112.13933195 A6=107.50992755 A7=111.51158531 A8=115.90872473 A9=112.38324536 A10=108.03672483 A11=142.67721564 A12=158.91540916 A13=101.06958657 A14=113.93839092 A15=110.51242004 A16=111.47578631 A17=110.47174606 A18=111.77913733 A19=111.26741908 A20=59.05232413 D1=-122.17297536 D2=70.44836268 D3=-178.36346234 D4=173.39097142 D5=-67.55067146 D6=50.39018479 D7=37.72787931 D8=-61.46249252 D9=115.81567151 D10=-127.7079825 D11=-137.98307549 D12=121.02835178 D13=88.58239213 D14=60.09348127 D15=-179.60270763 D16=-59.20483782 D17=122.4325173 D18=-121.20559761 D19=-89.35387494 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN\ 19-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) S CRF=(PCM,Solvent=ethanol) freq\\C6H14OCl(-1)\\-1,1\C,-0.041678754,-0.0 152838752,-0.001623625\H,-0.0533013284,-0.0355169414,1.0920241244\H,1. 0039786261,-0.0173392464,-0.3225349864\C,-0.7799582836,1.1985417127,-0 .5480188404\C,-0.1694160696,2.4848484606,-0.3667714589\C,-0.8831007335 ,3.7065937312,-0.8578867947\H,-0.3775111458,4.6238466491,-0.5616969117 \H,-0.9017168877,3.6598530796,-1.9529335848\H,-1.9159012073,3.73425440 64,-0.508031724\H,0.9101545672,2.514960568,-0.464730124\H,-1.836996694 ,1.2066991787,-0.2630609051\H,-0.4975786453,-0.9403874349,-0.361915499 \H,-0.8419397787,1.0940303744,-1.7642754014\O,-0.9310953855,0.89020646 69,-3.2432219157\C,0.2690369312,1.3805139109,-3.7203975215\C,1.1694800 279,0.3119691864,-4.3578350621\H,0.6647738365,-0.1574570584,-5.2078158 889\H,2.1121844104,0.7428593799,-4.7157967663\H,1.4050540466,-0.472500 1636,-3.6321909076\H,0.1164334391,2.1851986926,-4.4699412792\H,0.85985 85592,1.8652072203,-2.9077888849\Cl,-0.0040539852,2.943372832,1.848525 436\\Version=ES64L-G16RevC.01\State=1-A\HF=-772.7203279\RMSD=7.502e-09 \RMSF=2.123e-05\Dipole=0.8773102,0.3399563,-0.403879\Quadrupole=11.138 1107,8.3884609,-19.5265716,-2.2329115,-5.6473936,-13.2883953\PG=C01 [X (C6H14Cl1O1)]\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 4 hours 3 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 15 minutes 33.4 seconds. File lengths (MBytes): RWF= 154 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 19:32:13 2025. 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-1704971/262098/Gau-1080803.chk" ------------ C6H14OCl(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.041678754,-0.0152838752,-0.001623625 H,0,-0.0533013284,-0.0355169414,1.0920241244 H,0,1.0039786261,-0.0173392464,-0.3225349864 C,0,-0.7799582836,1.1985417127,-0.5480188404 C,0,-0.1694160696,2.4848484606,-0.3667714589 C,0,-0.8831007335,3.7065937312,-0.8578867947 H,0,-0.3775111458,4.6238466491,-0.5616969117 H,0,-0.9017168877,3.6598530796,-1.9529335848 H,0,-1.9159012073,3.7342544064,-0.508031724 H,0,0.9101545672,2.514960568,-0.464730124 H,0,-1.836996694,1.2066991787,-0.2630609051 H,0,-0.4975786453,-0.9403874349,-0.361915499 H,0,-0.8419397787,1.0940303744,-1.7642754014 O,0,-0.9310953855,0.8902064669,-3.2432219157 C,0,0.2690369312,1.3805139109,-3.7203975215 C,0,1.1694800279,0.3119691864,-4.3578350621 H,0,0.6647738365,-0.1574570584,-5.2078158889 H,0,2.1121844104,0.7428593799,-4.7157967663 H,0,1.4050540466,-0.4725001636,-3.6321909076 H,0,0.1164334391,2.1851986926,-4.4699412792 H,0,0.8598585592,1.8652072203,-2.9077888849 Cl,0,-0.0040539852,2.943372832,1.848525436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0925 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4353 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2223 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4977 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2683 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4956 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.5359 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.1102 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1155 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6648 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.6216 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.0367 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0914 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.4935 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.7618 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.5808 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 112.3832 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 108.2759 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.7863 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 102.9349 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 102.1617 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.1394 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 115.9087 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 109.6024 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.9676 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 100.9579 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 90.5749 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.1393 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 107.5099 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.5116 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 108.4005 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.3393 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.782 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 103.97 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 113.9384 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 111.7791 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 111.2674 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 107.7365 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 107.1047 calculate D2E/DX2 analytically ! ! A31 A(20,15,21) 104.4587 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 110.5124 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 111.4758 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 110.4717 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 108.1493 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 107.8683 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 108.2455 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,8,-1) 182.9172 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,8,-2) 180.5855 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 70.4484 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -61.4625 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -173.5453 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -49.7324 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 178.3568 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 66.274 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -169.1237 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 58.9654 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -53.1174 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -178.3635 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 37.7279 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -62.9237 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -46.1841 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,10) 169.9073 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 69.2557 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 62.7561 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,10) -81.1525 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 178.1959 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) -84.4987 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) 40.9064 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) 157.3966 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 173.391 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -67.5507 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 50.3902 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -42.376 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 76.6824 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -165.3768 calculate D2E/DX2 analytically ! ! D28 D(22,5,6,7) 53.4453 calculate D2E/DX2 analytically ! ! D29 D(22,5,6,8) 172.5037 calculate D2E/DX2 analytically ! ! D30 D(22,5,6,9) -69.5555 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 114.8209 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,20) -122.7466 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) -6.3847 calculate D2E/DX2 analytically ! ! D34 D(14,15,16,17) 60.0935 calculate D2E/DX2 analytically ! ! D35 D(14,15,16,18) -179.6027 calculate D2E/DX2 analytically ! ! D36 D(14,15,16,19) -59.2048 calculate D2E/DX2 analytically ! ! D37 D(20,15,16,17) -64.5312 calculate D2E/DX2 analytically ! ! D38 D(20,15,16,18) 55.7726 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,19) 176.1705 calculate D2E/DX2 analytically ! ! D40 D(21,15,16,17) -176.4133 calculate D2E/DX2 analytically ! ! D41 D(21,15,16,18) -56.1095 calculate D2E/DX2 analytically ! ! D42 D(21,15,16,19) 64.2884 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 -0.041679 -0.015284 -0.001624 2 1 0 -0.053301 -0.035517 1.092024 3 1 0 1.003979 -0.017339 -0.322535 4 6 0 -0.779958 1.198542 -0.548019 5 6 0 -0.169416 2.484848 -0.366771 6 6 0 -0.883101 3.706594 -0.857887 7 1 0 -0.377511 4.623847 -0.561697 8 1 0 -0.901717 3.659853 -1.952934 9 1 0 -1.915901 3.734254 -0.508032 10 1 0 0.910155 2.514961 -0.464730 11 1 0 -1.836997 1.206699 -0.263061 12 1 0 -0.497579 -0.940387 -0.361915 13 1 0 -0.841940 1.094030 -1.764275 14 8 0 -0.931095 0.890206 -3.243222 15 6 0 0.269037 1.380514 -3.720398 16 6 0 1.169480 0.311969 -4.357835 17 1 0 0.664774 -0.157457 -5.207816 18 1 0 2.112184 0.742859 -4.715797 19 1 0 1.405054 -0.472500 -3.632191 20 1 0 0.116433 2.185199 -4.469941 21 1 0 0.859859 1.865207 -2.907789 22 17 0 -0.004054 2.943373 1.848525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093897 0.000000 3 H 1.093795 1.766111 0.000000 4 C 1.522162 2.177308 2.170631 0.000000 5 C 2.529884 2.914414 2.764011 1.435339 0.000000 6 C 3.910697 4.300478 4.208960 2.529225 1.497732 7 H 4.684869 4.954753 4.848332 3.448893 2.157919 8 H 4.248989 4.862853 4.451024 2.836664 2.105424 9 H 4.222345 4.498959 4.757579 2.778813 2.152018 10 H 2.742734 3.139533 2.538024 2.143916 1.084424 11 H 2.187409 2.561430 3.094018 1.094805 2.103627 12 H 1.092461 1.769213 1.763021 2.165500 3.440924 13 H 2.231129 3.171163 2.592522 1.222311 2.083190 14 O 3.481226 4.519053 3.619194 2.716990 3.375945 15 C 3.984228 5.026773 3.746946 3.346265 3.557893 16 C 4.533275 5.596151 4.052096 4.370471 4.737366 17 H 5.255828 6.341805 4.899047 5.063565 5.577935 18 H 5.238066 6.247078 4.594211 5.093379 5.210974 19 H 3.934857 4.963463 3.364796 4.132648 4.678443 20 H 4.983271 5.991314 4.779110 4.142280 4.124015 21 H 3.576984 4.521628 3.201295 2.949908 2.810717 22 Cl 3.489716 3.073842 3.807289 3.064292 2.268288 6 7 8 9 10 6 C 0.000000 7 H 1.088440 0.000000 8 H 1.096202 1.771896 0.000000 9 H 1.090798 1.777892 1.766875 0.000000 10 H 2.188681 2.472830 2.609292 3.078172 0.000000 11 H 2.741023 3.727758 3.122240 2.540624 3.049436 12 H 4.689248 5.569114 4.884350 4.887255 3.732521 13 H 2.765632 3.757857 2.573443 3.114855 2.603401 14 O 3.691093 4.630022 3.055593 4.066905 3.708105 15 C 3.864199 4.573251 3.112873 4.542394 3.506761 16 C 5.290199 5.949465 4.613213 6.004382 4.480702 17 H 6.020688 6.747862 5.255474 6.625200 5.449669 18 H 5.713049 6.206222 5.022536 6.548221 4.759914 19 H 5.513369 6.211137 5.021697 6.203700 4.382083 20 H 4.044830 4.633072 3.089751 4.714519 4.096395 21 H 3.260477 3.826921 2.689916 4.117890 2.528487 22 Cl 2.946166 2.961863 3.971175 3.135923 2.523978 11 12 13 14 15 11 H 0.000000 12 H 2.532547 0.000000 13 H 1.804571 2.494805 0.000000 14 O 3.130844 3.441066 1.495585 0.000000 15 C 4.052008 4.153755 2.267764 1.381454 0.000000 16 C 5.158160 4.507200 3.374016 2.447272 1.535875 17 H 5.707047 5.044482 3.961613 2.739348 2.175862 18 H 5.969760 5.347940 4.190662 3.384042 2.189661 19 H 4.968062 3.812300 3.315435 2.732373 2.175311 20 H 4.740379 5.198286 3.070791 2.068614 1.110235 21 H 3.834221 4.024359 2.190537 2.066557 1.115496 22 Cl 3.291582 4.495910 4.144207 5.567835 5.790510 16 17 18 19 20 16 C 0.000000 17 H 1.094329 0.000000 18 H 1.096583 1.774162 0.000000 19 H 1.094279 1.769141 1.775200 0.000000 20 H 2.151851 2.516579 2.474633 3.070135 0.000000 21 H 2.147335 3.069096 2.469186 2.507364 1.759374 22 Cl 6.842542 7.736564 7.239548 6.609994 6.364933 21 22 21 H 0.000000 22 Cl 4.952909 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 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 -0.307480 2.024446 0.265569 2 1 0 -1.309071 2.464091 0.253814 3 1 0 0.098514 2.096448 -0.747531 4 6 0 -0.334791 0.579459 0.743318 5 6 0 -0.918600 -0.398393 -0.130278 6 6 0 -0.997244 -1.824550 0.320379 7 1 0 -1.560062 -2.444139 -0.375356 8 1 0 0.027498 -2.209881 0.375904 9 1 0 -1.438136 -1.906075 1.314768 10 1 0 -0.726556 -0.262791 -1.188912 11 1 0 -0.711122 0.485907 1.767145 12 1 0 0.322552 2.635538 0.916029 13 1 0 0.818709 0.191293 0.856488 14 8 0 2.248580 -0.213976 1.023831 15 6 0 2.630771 -0.618383 -0.240606 16 6 0 3.711820 0.267103 -0.877913 17 1 0 4.617770 0.267992 -0.264063 18 1 0 3.979395 -0.085346 -1.881246 19 1 0 3.360858 1.300318 -0.960007 20 1 0 3.004891 -1.663681 -0.243257 21 1 0 1.762574 -0.631520 -0.940886 22 17 0 -3.114312 0.076210 -0.444492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5870001 0.6183414 0.5616899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.6966991036 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.88D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262098/Gau-1080803.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. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1518 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1322 365. Error on total polarization charges = 0.02453 SCF Done: E(RB3LYP) = -772.720327886 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 308 NOA= 38 NOB= 38 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.62077622D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1150692421. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 2.56D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 4.77D+01 9.66D-01. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 9.12D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 2.94D-03 6.08D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 5.82D-06 2.42D-04. 45 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 8.33D-09 9.55D-06. 7 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 9.73D-12 3.61D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 1.19D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.98D-15 Solved reduced A of dimension 385 with 69 vectors. Isotropic polarizability for W= 0.000000 175.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.47642 -19.02288 -10.22377 -10.17544 -10.16263 Alpha occ. eigenvalues -- -10.14902 -10.14443 -10.13594 -9.39037 -7.15133 Alpha occ. eigenvalues -- -7.14719 -7.14703 -0.90929 -0.81110 -0.73651 Alpha occ. eigenvalues -- -0.72253 -0.70347 -0.63647 -0.56718 -0.55668 Alpha occ. eigenvalues -- -0.46136 -0.43964 -0.43524 -0.42342 -0.40777 Alpha occ. eigenvalues -- -0.40298 -0.37596 -0.36050 -0.35617 -0.34771 Alpha occ. eigenvalues -- -0.34082 -0.33383 -0.31529 -0.28266 -0.26798 Alpha occ. eigenvalues -- -0.26674 -0.19876 -0.18765 Alpha virt. eigenvalues -- -0.03640 0.01121 0.02128 0.02572 0.03127 Alpha virt. eigenvalues -- 0.04456 0.05221 0.05704 0.05996 0.06600 Alpha virt. eigenvalues -- 0.07470 0.08107 0.08653 0.08827 0.09466 Alpha virt. eigenvalues -- 0.10357 0.10712 0.11149 0.11674 0.11850 Alpha virt. eigenvalues -- 0.12271 0.13008 0.14635 0.15273 0.16385 Alpha virt. eigenvalues -- 0.16571 0.17770 0.18191 0.19327 0.19585 Alpha virt. eigenvalues -- 0.19839 0.21186 0.21626 0.22066 0.22621 Alpha virt. eigenvalues -- 0.23240 0.24376 0.25103 0.26056 0.26849 Alpha virt. eigenvalues -- 0.27103 0.27471 0.28352 0.28926 0.29820 Alpha virt. eigenvalues -- 0.30566 0.31368 0.32185 0.32288 0.33970 Alpha virt. eigenvalues -- 0.36463 0.38502 0.40698 0.41768 0.42393 Alpha virt. eigenvalues -- 0.42922 0.43281 0.44383 0.45800 0.47543 Alpha virt. eigenvalues -- 0.48483 0.49218 0.49784 0.50450 0.51038 Alpha virt. eigenvalues -- 0.52936 0.53765 0.54284 0.54659 0.55849 Alpha virt. eigenvalues -- 0.56362 0.57752 0.58500 0.60183 0.60675 Alpha virt. eigenvalues -- 0.61076 0.62769 0.63486 0.64102 0.64924 Alpha virt. eigenvalues -- 0.65618 0.66758 0.67520 0.68760 0.69152 Alpha virt. eigenvalues -- 0.69908 0.71543 0.72388 0.73216 0.74833 Alpha virt. eigenvalues -- 0.75720 0.77257 0.77567 0.78356 0.78760 Alpha virt. eigenvalues -- 0.84476 0.85088 0.87122 0.89951 0.91074 Alpha virt. eigenvalues -- 0.93578 0.93835 0.96728 0.98197 1.01110 Alpha virt. eigenvalues -- 1.02061 1.02771 1.04348 1.05942 1.08724 Alpha virt. eigenvalues -- 1.09760 1.12396 1.15236 1.16592 1.16987 Alpha virt. eigenvalues -- 1.18534 1.20225 1.24431 1.25733 1.27474 Alpha virt. eigenvalues -- 1.28388 1.29398 1.30564 1.30902 1.32715 Alpha virt. eigenvalues -- 1.35834 1.37880 1.41754 1.43070 1.44720 Alpha virt. eigenvalues -- 1.46173 1.48136 1.48931 1.49413 1.50582 Alpha virt. eigenvalues -- 1.60877 1.61829 1.66254 1.72602 1.74707 Alpha virt. eigenvalues -- 1.75386 1.75870 1.78846 1.80744 1.81193 Alpha virt. eigenvalues -- 1.85356 1.87183 1.89266 1.91317 1.92477 Alpha virt. eigenvalues -- 1.94878 1.99204 2.02435 2.04346 2.09957 Alpha virt. eigenvalues -- 2.17562 2.19609 2.19928 2.20710 2.21832 Alpha virt. eigenvalues -- 2.24675 2.25238 2.27132 2.28937 2.31219 Alpha virt. eigenvalues -- 2.31587 2.34600 2.35590 2.36968 2.37414 Alpha virt. eigenvalues -- 2.38191 2.39274 2.40016 2.41736 2.42249 Alpha virt. eigenvalues -- 2.44598 2.45919 2.46752 2.48326 2.48858 Alpha virt. eigenvalues -- 2.50969 2.51869 2.52263 2.53997 2.55547 Alpha virt. eigenvalues -- 2.55869 2.66072 2.66553 2.68923 2.69720 Alpha virt. eigenvalues -- 2.71500 2.71855 2.73977 2.75550 2.79166 Alpha virt. eigenvalues -- 2.80568 2.82752 2.85369 2.87849 2.91331 Alpha virt. eigenvalues -- 2.96863 2.99309 3.03948 3.08345 3.20432 Alpha virt. eigenvalues -- 3.21045 3.23956 3.26619 3.27310 3.28394 Alpha virt. eigenvalues -- 3.29121 3.30231 3.31964 3.32524 3.35025 Alpha virt. eigenvalues -- 3.36804 3.41363 3.42051 3.44070 3.46945 Alpha virt. eigenvalues -- 3.47586 3.49642 3.50282 3.52785 3.53696 Alpha virt. eigenvalues -- 3.55407 3.57700 3.58886 3.60818 3.63095 Alpha virt. eigenvalues -- 3.63689 3.64503 3.71602 3.74086 3.76605 Alpha virt. eigenvalues -- 3.87863 3.95830 4.02544 4.18305 4.21408 Alpha virt. eigenvalues -- 4.24289 4.24401 4.25191 4.25741 4.26506 Alpha virt. eigenvalues -- 4.27634 4.45125 4.45524 4.50745 4.73150 Alpha virt. eigenvalues -- 5.17359 5.31043 5.73579 6.93372 7.12781 Alpha virt. eigenvalues -- 7.14962 7.16242 7.46088 9.82525 23.82089 Alpha virt. eigenvalues -- 23.94012 23.95135 23.98804 24.04918 24.09313 Alpha virt. eigenvalues -- 25.93909 26.02494 26.60415 50.05636 215.82154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388269 0.422053 0.441945 -0.202672 0.216827 -0.107466 2 H 0.422053 0.574671 -0.035805 -0.027065 -0.040834 -0.002417 3 H 0.441945 -0.035805 0.574889 -0.070207 -0.013617 0.002513 4 C -0.202672 -0.027065 -0.070207 6.395679 -0.455280 0.185132 5 C 0.216827 -0.040834 -0.013617 -0.455280 6.060723 -0.208709 6 C -0.107466 -0.002417 0.002513 0.185132 -0.208709 5.466882 7 H 0.001638 0.000018 0.000000 0.009066 -0.013440 0.383796 8 H -0.003549 -0.000074 0.000111 0.010256 -0.082181 0.431860 9 H 0.000309 0.000134 0.000009 -0.033746 -0.015589 0.423919 10 H 0.002177 0.000021 0.005722 -0.075046 0.453893 -0.029954 11 H -0.017953 -0.005535 0.007784 0.365815 -0.023508 -0.003320 12 H 0.407407 -0.032453 -0.029152 -0.051786 0.021921 0.000404 13 H -0.031393 0.005129 -0.004060 0.382126 -0.018817 -0.025872 14 O 0.021980 -0.001840 -0.002415 0.051622 -0.105242 -0.022486 15 C 0.010841 0.000736 0.003858 -0.114731 0.094900 0.001564 16 C -0.012588 -0.000449 -0.000815 0.045615 -0.041619 -0.002032 17 H -0.000270 -0.000001 0.000014 -0.000585 0.000081 -0.000041 18 H 0.000028 0.000003 -0.000031 -0.000755 0.001287 0.000271 19 H 0.002535 -0.000013 0.000011 0.001219 -0.000657 -0.000473 20 H 0.004033 -0.000003 -0.000088 0.004139 -0.008936 -0.000324 21 H -0.003232 0.000164 0.000506 -0.040130 0.053402 -0.000908 22 Cl 0.038622 0.016419 -0.001264 -0.059803 -0.310288 0.131804 7 8 9 10 11 12 1 C 0.001638 -0.003549 0.000309 0.002177 -0.017953 0.407407 2 H 0.000018 -0.000074 0.000134 0.000021 -0.005535 -0.032453 3 H 0.000000 0.000111 0.000009 0.005722 0.007784 -0.029152 4 C 0.009066 0.010256 -0.033746 -0.075046 0.365815 -0.051786 5 C -0.013440 -0.082181 -0.015589 0.453893 -0.023508 0.021921 6 C 0.383796 0.431860 0.423919 -0.029954 -0.003320 0.000404 7 H 0.547507 -0.024545 -0.029186 -0.007100 -0.000340 0.000010 8 H -0.024545 0.529820 -0.028107 -0.001048 0.000880 0.000020 9 H -0.029186 -0.028107 0.537991 0.005644 0.003202 -0.000020 10 H -0.007100 -0.001048 0.005644 0.557497 0.008573 -0.000253 11 H -0.000340 0.000880 0.003202 0.008573 0.600268 -0.003822 12 H 0.000010 0.000020 -0.000020 -0.000253 -0.003822 0.572914 13 H 0.000693 -0.004082 0.000774 -0.003817 -0.020260 -0.006107 14 O 0.000024 0.013689 -0.001692 0.000203 -0.004793 0.000385 15 C 0.000406 -0.010800 0.001018 -0.000930 0.005410 -0.000517 16 C 0.000051 0.006195 -0.000421 0.001919 -0.000607 0.000511 17 H 0.000000 -0.000007 0.000000 -0.000006 0.000004 0.000011 18 H -0.000001 -0.000037 0.000000 -0.000005 0.000002 -0.000008 19 H -0.000001 0.000044 -0.000001 0.000004 -0.000028 -0.000032 20 H -0.000170 0.001836 -0.000080 0.000076 -0.000079 -0.000028 21 H 0.000231 -0.005134 0.000381 0.001956 0.000781 0.000085 22 Cl -0.006998 0.006580 -0.001252 -0.059979 -0.006399 -0.001578 13 14 15 16 17 18 1 C -0.031393 0.021980 0.010841 -0.012588 -0.000270 0.000028 2 H 0.005129 -0.001840 0.000736 -0.000449 -0.000001 0.000003 3 H -0.004060 -0.002415 0.003858 -0.000815 0.000014 -0.000031 4 C 0.382126 0.051622 -0.114731 0.045615 -0.000585 -0.000755 5 C -0.018817 -0.105242 0.094900 -0.041619 0.000081 0.001287 6 C -0.025872 -0.022486 0.001564 -0.002032 -0.000041 0.000271 7 H 0.000693 0.000024 0.000406 0.000051 0.000000 -0.000001 8 H -0.004082 0.013689 -0.010800 0.006195 -0.000007 -0.000037 9 H 0.000774 -0.001692 0.001018 -0.000421 0.000000 0.000000 10 H -0.003817 0.000203 -0.000930 0.001919 -0.000006 -0.000005 11 H -0.020260 -0.004793 0.005410 -0.000607 0.000004 0.000002 12 H -0.006107 0.000385 -0.000517 0.000511 0.000011 -0.000008 13 H 0.329720 -0.001207 -0.003546 -0.002256 -0.000150 -0.000104 14 O -0.001207 8.964008 0.104610 -0.045525 -0.006063 0.008972 15 C -0.003546 0.104610 5.054908 0.056337 -0.036593 -0.025033 16 C -0.002256 -0.045525 0.056337 5.276345 0.417992 0.389358 17 H -0.000150 -0.006063 -0.036593 0.417992 0.596835 -0.034388 18 H -0.000104 0.008972 -0.025033 0.389358 -0.034388 0.599126 19 H 0.000446 0.004411 -0.086140 0.450560 -0.037179 -0.032990 20 H -0.001409 -0.056370 0.375231 -0.036941 -0.012130 -0.001202 21 H -0.000592 -0.104862 0.483878 -0.087838 0.009731 -0.001756 22 Cl 0.014733 -0.014423 0.008127 -0.003601 0.000007 0.000044 19 20 21 22 1 C 0.002535 0.004033 -0.003232 0.038622 2 H -0.000013 -0.000003 0.000164 0.016419 3 H 0.000011 -0.000088 0.000506 -0.001264 4 C 0.001219 0.004139 -0.040130 -0.059803 5 C -0.000657 -0.008936 0.053402 -0.310288 6 C -0.000473 -0.000324 -0.000908 0.131804 7 H -0.000001 -0.000170 0.000231 -0.006998 8 H 0.000044 0.001836 -0.005134 0.006580 9 H -0.000001 -0.000080 0.000381 -0.001252 10 H 0.000004 0.000076 0.001956 -0.059979 11 H -0.000028 -0.000079 0.000781 -0.006399 12 H -0.000032 -0.000028 0.000085 -0.001578 13 H 0.000446 -0.001409 -0.000592 0.014733 14 O 0.004411 -0.056370 -0.104862 -0.014423 15 C -0.086140 0.375231 0.483878 0.008127 16 C 0.450560 -0.036941 -0.087838 -0.003601 17 H -0.037179 -0.012130 0.009731 0.000007 18 H -0.032990 -0.001202 -0.001756 0.000044 19 H 0.598703 0.010905 -0.012527 -0.000094 20 H 0.010905 0.748269 -0.075271 -0.000747 21 H -0.012527 -0.075271 0.733192 0.005623 22 Cl -0.000094 -0.000747 0.005623 17.840837 Mulliken charges: 1 1 C -0.579541 2 H 0.127138 3 H 0.120091 4 C -0.318862 5 C 0.435682 6 C -0.624144 7 H 0.138342 8 H 0.158274 9 H 0.136711 10 H 0.140453 11 H 0.093927 12 H 0.122087 13 H 0.390050 14 O -0.802984 15 C 0.076468 16 C -0.410191 17 H 0.102738 18 H 0.097221 19 H 0.101298 20 H 0.049290 21 H 0.042323 22 Cl -0.596370 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.210225 4 C 0.165114 5 C 0.576135 6 C -0.190817 14 O -0.802984 15 C 0.168080 16 C -0.108934 22 Cl -0.596370 APT charges: 1 1 C 0.199893 2 H -0.033267 3 H -0.035009 4 C -0.796707 5 C 1.470444 6 C -0.060427 7 H -0.003184 8 H 0.015321 9 H 0.002315 10 H -0.063630 11 H 0.044592 12 H -0.034757 13 H 0.955653 14 O -1.611972 15 C 0.830344 16 C 0.050236 17 H -0.055617 18 H -0.074733 19 H -0.043903 20 H -0.225089 21 H -0.194846 22 Cl -1.335655 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096859 4 C 0.203538 5 C 1.406814 6 C -0.045975 14 O -1.611972 15 C 0.410408 16 C -0.124017 22 Cl -1.335655 Electronic spatial extent (au): = 2090.0184 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8566 Y= -0.7632 Z= -2.3359 Tot= 2.6025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.7261 YY= -64.3517 ZZ= -69.5628 XY= 2.6709 XZ= -12.7524 YZ= 1.1329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1792 YY= 18.1952 ZZ= 12.9841 XY= 2.6709 XZ= -12.7524 YZ= 1.1329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.3691 YYY= -5.1094 ZZZ= -2.9993 XYY= -3.5577 XXY= -3.8802 XXZ= -2.8972 XZZ= -12.9407 YZZ= 0.6397 YYZ= 0.9171 XYZ= 1.8640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2686.0568 YYYY= -530.4813 ZZZZ= -263.3053 XXXY= -2.0237 XXXZ= -70.6804 YYYX= 8.7088 YYYZ= 1.9087 ZZZX= -19.4081 ZZZY= 3.2656 XXYY= -467.7759 XXZZ= -462.4568 YYZZ= -131.3505 XXYZ= 7.2647 YYXZ= 1.0210 ZZXY= 5.4872 N-N= 4.466966991036D+02 E-N=-2.727296447098D+03 KE= 7.701058541708D+02 Exact polarizability: 249.768 -0.656 139.977 22.892 1.808 135.267 Approx polarizability: 254.100 -2.392 143.430 30.739 3.667 151.038 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -505.7066 -14.6282 -0.0033 -0.0030 -0.0007 10.4355 Low frequencies --- 23.2285 39.4641 48.3902 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 627.4560799 80.4993033 91.0887598 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 -- -505.7059 39.1722 47.8330 Red. masses -- 3.2635 3.1717 3.7929 Frc consts -- 0.4917 0.0029 0.0051 IR Inten -- 4708.5599 1.3362 3.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 0.12 -0.08 -0.09 0.03 -0.02 -0.18 2 1 0.02 -0.09 0.07 0.15 -0.02 -0.11 0.04 0.01 -0.15 3 1 -0.01 0.01 -0.01 0.12 -0.17 -0.09 -0.02 -0.08 -0.20 4 6 0.11 -0.05 -0.02 0.03 -0.05 -0.00 -0.00 -0.01 -0.12 5 6 0.29 -0.01 0.08 -0.01 -0.07 0.05 -0.07 -0.01 -0.07 6 6 0.04 -0.01 0.01 -0.11 -0.03 0.14 -0.04 -0.01 -0.05 7 1 -0.05 0.10 -0.01 -0.11 -0.05 0.16 -0.13 -0.00 0.01 8 1 -0.03 -0.20 0.02 -0.13 -0.08 0.22 -0.04 -0.02 -0.17 9 1 0.00 0.02 0.00 -0.15 0.06 0.13 0.07 -0.00 -0.00 10 1 0.04 0.05 0.04 0.02 -0.15 0.05 -0.15 -0.03 -0.08 11 1 0.37 -0.13 0.06 0.02 0.03 0.00 0.03 0.04 -0.11 12 1 0.04 0.01 -0.01 0.16 -0.08 -0.13 0.08 -0.02 -0.23 13 1 0.73 -0.19 0.03 0.01 -0.11 0.02 -0.01 -0.05 -0.12 14 8 -0.19 0.07 -0.03 0.00 -0.15 0.01 -0.04 -0.07 -0.04 15 6 -0.02 -0.01 -0.03 0.03 0.01 -0.03 0.10 0.05 -0.04 16 6 -0.01 0.00 0.03 -0.14 0.24 0.01 0.23 0.06 0.20 17 1 -0.02 0.02 0.04 -0.12 0.34 -0.02 0.15 -0.06 0.31 18 1 0.01 -0.02 0.04 -0.11 0.37 -0.03 0.33 0.16 0.19 19 1 -0.01 -0.01 -0.01 -0.31 0.19 0.10 0.29 0.09 0.27 20 1 -0.00 0.03 0.14 0.20 0.08 -0.12 0.04 0.03 -0.11 21 1 0.02 -0.07 -0.03 0.01 -0.08 -0.00 0.18 0.17 -0.15 22 17 -0.11 0.02 -0.02 0.03 0.05 -0.04 -0.09 0.00 0.13 4 5 6 A A A Frequencies -- 79.2815 101.0423 131.6817 Red. masses -- 2.7162 3.8309 2.4223 Frc consts -- 0.0101 0.0230 0.0247 IR Inten -- 8.7859 18.7198 8.8674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.08 -0.08 -0.11 0.07 -0.09 0.10 0.07 2 1 -0.03 0.01 0.10 -0.09 -0.14 0.14 -0.10 0.08 0.22 3 1 -0.06 0.01 0.07 -0.13 -0.07 0.06 -0.22 0.17 0.02 4 6 -0.03 0.01 0.08 -0.02 -0.13 0.03 -0.00 0.08 -0.00 5 6 -0.02 -0.01 0.10 -0.07 -0.10 0.03 -0.02 0.08 0.01 6 6 -0.04 0.02 0.17 -0.18 -0.09 0.03 0.02 0.09 0.05 7 1 0.04 -0.04 0.16 -0.22 -0.06 0.03 0.13 0.02 0.02 8 1 -0.03 0.04 0.29 -0.21 -0.17 0.04 0.04 0.15 0.18 9 1 -0.12 0.07 0.14 -0.20 -0.06 0.03 -0.08 0.10 0.01 10 1 0.04 -0.06 0.11 -0.05 -0.12 0.03 -0.02 0.06 0.01 11 1 -0.01 0.02 0.09 0.03 -0.16 0.04 0.09 0.03 0.02 12 1 -0.02 0.01 0.06 -0.06 -0.12 0.06 -0.02 0.08 0.02 13 1 -0.02 -0.00 0.03 0.01 -0.05 -0.05 0.01 0.04 -0.12 14 8 -0.02 -0.04 -0.10 0.10 0.19 -0.04 -0.03 -0.12 -0.07 15 6 -0.06 0.09 -0.15 0.18 0.01 0.04 0.15 -0.14 -0.01 16 6 0.15 -0.03 0.03 0.13 -0.00 -0.07 0.03 0.03 0.01 17 1 0.13 -0.33 0.05 0.10 0.21 -0.02 -0.05 0.32 0.12 18 1 0.10 0.09 -0.02 0.23 -0.18 0.01 0.24 -0.03 0.09 19 1 0.37 0.06 0.20 0.04 -0.05 -0.31 -0.20 -0.06 -0.17 20 1 -0.26 0.01 -0.31 0.29 0.05 0.24 0.37 -0.06 0.11 21 1 -0.04 0.37 -0.18 0.21 -0.19 0.01 0.21 -0.38 -0.09 22 17 0.01 -0.02 -0.08 -0.03 0.09 -0.03 -0.03 -0.04 -0.02 7 8 9 A A A Frequencies -- 162.0085 193.9156 198.6578 Red. masses -- 4.0678 1.3052 1.9609 Frc consts -- 0.0629 0.0289 0.0456 IR Inten -- 6.2606 0.4044 4.7943 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.04 0.08 0.04 -0.01 0.01 -0.07 0.01 -0.01 2 1 0.41 0.25 -0.02 0.13 0.21 0.51 -0.05 0.05 0.38 3 1 0.46 -0.01 0.14 -0.45 -0.08 -0.19 -0.47 -0.02 -0.18 4 6 0.00 0.03 0.04 -0.00 -0.01 -0.01 0.03 0.01 -0.00 5 6 -0.07 0.09 -0.00 -0.03 0.01 -0.01 0.04 -0.02 0.01 6 6 -0.10 0.08 -0.03 -0.04 -0.00 -0.02 0.06 -0.00 0.02 7 1 -0.02 0.08 -0.10 0.02 -0.00 -0.08 -0.09 0.02 0.12 8 1 -0.10 0.09 0.09 -0.04 0.01 0.06 0.06 -0.04 -0.18 9 1 -0.21 0.06 -0.08 -0.12 -0.02 -0.06 0.25 0.01 0.11 10 1 -0.06 0.12 0.00 0.00 0.01 0.00 -0.03 -0.00 -0.00 11 1 -0.04 0.06 0.02 0.03 -0.00 0.01 0.05 0.00 0.00 12 1 0.36 -0.12 0.18 0.50 -0.14 -0.30 0.22 -0.02 -0.27 13 1 -0.06 -0.05 0.06 0.01 -0.02 -0.03 -0.01 0.04 0.01 14 8 0.10 0.05 0.03 -0.06 0.05 -0.02 0.14 -0.06 0.08 15 6 0.04 0.03 0.03 -0.03 0.01 0.00 0.03 0.00 0.03 16 6 0.03 -0.00 -0.05 -0.01 -0.01 0.02 -0.00 0.00 -0.03 17 1 0.06 -0.01 -0.10 -0.05 0.03 0.06 0.12 -0.19 -0.21 18 1 -0.04 -0.03 -0.06 0.05 -0.05 0.05 -0.24 0.15 -0.14 19 1 0.05 0.00 -0.04 -0.02 -0.01 -0.06 0.08 0.05 0.22 20 1 0.04 0.02 0.02 -0.04 0.01 0.04 -0.01 -0.01 -0.07 21 1 0.02 0.02 0.06 -0.02 0.00 -0.02 -0.03 0.07 0.10 22 17 -0.14 -0.12 -0.04 0.05 -0.02 0.01 -0.09 0.02 -0.04 10 11 12 A A A Frequencies -- 203.9544 261.2392 292.1021 Red. masses -- 1.1375 1.8238 1.6639 Frc consts -- 0.0279 0.0733 0.0836 IR Inten -- 3.3632 8.0612 3.3246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.04 -0.05 -0.04 0.02 -0.02 -0.04 2 1 -0.06 -0.06 -0.02 0.09 0.06 -0.07 0.05 0.05 -0.12 3 1 -0.06 -0.01 -0.04 0.02 -0.21 -0.06 0.06 -0.17 -0.04 4 6 0.02 -0.00 -0.01 -0.07 0.00 0.09 -0.07 0.02 0.09 5 6 0.04 -0.01 -0.02 -0.02 -0.02 0.08 -0.05 0.02 0.09 6 6 -0.02 -0.00 -0.02 0.16 -0.06 -0.01 0.05 -0.03 -0.04 7 1 0.41 -0.09 -0.30 0.33 -0.11 -0.11 0.11 -0.00 -0.12 8 1 -0.00 0.13 0.54 0.23 0.14 0.04 0.08 0.06 -0.08 9 1 -0.53 -0.03 -0.25 0.10 -0.22 -0.05 0.05 -0.19 -0.05 10 1 0.03 0.01 -0.02 -0.01 0.04 0.09 -0.00 0.07 0.11 11 1 0.03 -0.01 -0.01 -0.12 0.07 0.08 -0.05 0.08 0.10 12 1 -0.06 0.03 -0.05 0.13 -0.04 -0.14 0.05 0.01 -0.10 13 1 0.03 0.02 -0.00 -0.13 -0.01 0.10 -0.05 -0.01 0.02 14 8 0.04 -0.01 0.02 0.01 -0.02 -0.00 -0.08 0.05 -0.06 15 6 0.00 0.01 0.01 -0.02 0.02 -0.02 0.07 -0.07 0.01 16 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 17 1 0.04 -0.09 -0.07 -0.15 0.27 0.22 0.19 -0.27 -0.26 18 1 -0.09 0.06 -0.05 0.31 -0.25 0.16 -0.31 0.30 -0.19 19 1 0.04 0.02 0.09 -0.08 -0.06 -0.39 0.07 0.06 0.43 20 1 -0.02 -0.00 -0.02 -0.06 0.01 -0.07 0.21 -0.02 0.17 21 1 -0.02 0.03 0.03 -0.03 0.08 -0.02 0.13 -0.25 -0.05 22 17 -0.02 0.01 0.02 -0.05 0.05 -0.02 0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 293.6487 433.6718 463.2131 Red. masses -- 2.3673 2.8759 2.5789 Frc consts -- 0.1203 0.3187 0.3260 IR Inten -- 3.8507 51.1573 4.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.10 0.01 -0.01 -0.00 0.01 0.12 0.01 2 1 -0.11 -0.11 -0.17 -0.03 -0.09 0.00 0.10 0.32 0.04 3 1 -0.10 -0.18 -0.13 -0.01 0.02 -0.01 0.05 0.09 0.02 4 6 0.05 0.07 0.15 0.09 -0.01 -0.00 -0.19 0.09 0.01 5 6 0.06 0.07 0.14 -0.05 0.01 0.03 0.21 -0.11 -0.04 6 6 -0.15 0.02 -0.11 0.01 -0.00 -0.00 -0.04 -0.10 0.00 7 1 -0.30 0.29 -0.23 0.03 -0.01 -0.02 -0.15 0.04 -0.03 8 1 -0.22 -0.20 -0.25 0.03 0.05 -0.03 -0.13 -0.34 0.02 9 1 -0.13 -0.12 -0.12 0.03 -0.06 0.00 -0.10 -0.00 -0.02 10 1 0.10 0.18 0.16 -0.10 0.02 0.03 0.33 -0.17 -0.03 11 1 0.06 0.15 0.16 0.18 -0.01 0.04 -0.48 0.12 -0.10 12 1 -0.11 0.21 -0.25 -0.04 0.04 -0.01 0.13 -0.04 0.05 13 1 0.09 0.05 0.12 0.06 0.03 -0.08 -0.24 0.13 0.15 14 8 0.05 -0.05 0.02 0.17 0.14 -0.11 0.05 0.02 -0.05 15 6 0.00 0.01 -0.02 -0.08 -0.14 -0.08 0.00 -0.05 -0.03 16 6 0.01 0.00 -0.01 -0.12 -0.02 0.17 -0.01 0.00 0.03 17 1 -0.04 0.10 0.07 -0.29 -0.02 0.43 -0.05 0.00 0.10 18 1 0.12 -0.09 0.05 0.22 0.32 0.14 0.08 0.10 0.01 19 1 -0.01 -0.02 -0.16 -0.29 -0.06 0.41 -0.06 -0.01 0.11 20 1 -0.03 0.00 -0.08 -0.14 -0.16 -0.03 0.02 -0.05 -0.02 21 1 -0.02 0.07 0.01 -0.13 -0.12 -0.03 0.00 -0.08 -0.04 22 17 0.03 -0.05 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.02 16 17 18 A A A Frequencies -- 471.7981 797.2701 843.7298 Red. masses -- 2.6110 1.1018 1.7727 Frc consts -- 0.3424 0.4127 0.7435 IR Inten -- 1.4318 13.0802 293.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.18 -0.00 -0.00 -0.00 -0.00 0.06 0.07 0.01 2 1 -0.01 -0.15 -0.07 0.01 0.03 -0.01 -0.11 -0.31 0.07 3 1 -0.07 -0.41 -0.03 0.02 -0.01 0.01 -0.15 0.09 -0.08 4 6 -0.09 -0.08 0.10 -0.02 0.00 -0.01 0.16 -0.02 0.11 5 6 0.11 0.08 -0.14 0.00 0.00 0.01 -0.03 -0.01 -0.09 6 6 0.02 0.21 0.01 -0.00 0.01 0.00 -0.02 -0.07 -0.01 7 1 -0.06 0.09 0.18 -0.00 0.02 -0.01 0.02 -0.28 0.14 8 1 -0.01 0.14 0.09 -0.00 0.00 -0.00 0.03 0.07 0.04 9 1 0.04 0.50 0.05 -0.01 -0.01 -0.00 0.06 0.06 0.04 10 1 0.20 0.17 -0.11 -0.01 0.00 0.01 0.15 -0.06 -0.07 11 1 -0.35 -0.17 -0.00 0.04 -0.02 0.01 -0.50 0.17 -0.11 12 1 0.03 -0.08 -0.16 0.01 -0.03 0.01 -0.10 0.40 -0.15 13 1 -0.10 -0.07 0.16 0.01 -0.01 -0.04 -0.06 -0.05 0.33 14 8 0.02 0.02 -0.03 -0.02 0.01 -0.00 -0.04 0.01 -0.05 15 6 0.01 -0.03 -0.02 0.05 -0.04 0.03 0.01 0.01 0.03 16 6 -0.00 -0.00 0.01 0.04 -0.03 0.02 0.00 -0.00 0.02 17 1 -0.02 -0.00 0.04 0.19 0.40 -0.22 0.06 0.07 -0.07 18 1 0.03 0.05 0.00 -0.13 0.11 -0.08 -0.09 -0.04 0.01 19 1 -0.03 -0.01 0.06 -0.45 -0.19 0.07 -0.06 -0.03 -0.01 20 1 0.02 -0.02 0.01 -0.42 -0.20 -0.10 -0.02 -0.01 0.02 21 1 0.01 -0.05 -0.02 0.12 0.46 -0.08 0.05 0.04 -0.06 22 17 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.00 -0.00 19 20 21 A A A Frequencies -- 864.0742 869.3729 949.2544 Red. masses -- 1.4191 1.9117 1.2117 Frc consts -- 0.6243 0.8513 0.6433 IR Inten -- 17.0048 40.8907 17.8341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.02 -0.01 0.06 0.01 -0.01 0.05 0.02 2 1 0.05 0.23 -0.23 0.02 0.13 -0.14 0.03 0.13 -0.14 3 1 0.06 -0.32 0.02 0.02 -0.18 0.00 0.03 -0.20 0.02 4 6 -0.01 -0.00 0.06 -0.00 -0.01 0.05 0.02 -0.02 0.02 5 6 -0.01 0.01 -0.07 -0.03 0.02 -0.05 0.02 -0.06 -0.02 6 6 0.02 -0.07 -0.01 0.01 -0.07 -0.01 -0.08 0.06 0.01 7 1 -0.09 -0.18 0.17 -0.06 -0.19 0.15 0.18 -0.08 -0.07 8 1 -0.04 -0.18 0.15 -0.02 -0.12 0.13 0.09 0.44 -0.22 9 1 -0.03 0.23 -0.00 -0.01 0.17 0.00 0.14 -0.24 0.07 10 1 -0.10 0.20 -0.06 -0.16 0.17 -0.06 0.49 -0.36 0.01 11 1 0.38 -0.29 0.18 0.11 -0.17 0.07 0.19 -0.21 0.06 12 1 0.08 0.18 -0.18 0.04 0.17 -0.14 0.06 0.11 -0.11 13 1 0.00 0.09 -0.22 0.11 0.03 0.03 -0.01 0.11 -0.16 14 8 0.02 -0.01 -0.05 -0.03 0.02 0.10 -0.01 -0.00 0.01 15 6 0.03 0.06 0.02 -0.07 -0.10 -0.03 -0.02 -0.00 0.01 16 6 -0.06 -0.02 0.07 0.11 0.05 -0.13 0.01 0.01 -0.01 17 1 0.02 -0.04 -0.05 -0.05 0.07 0.11 -0.01 -0.00 0.02 18 1 -0.23 -0.22 0.09 0.46 0.44 -0.17 0.04 0.04 -0.01 19 1 0.01 -0.01 -0.07 -0.00 0.03 0.13 0.01 0.01 0.01 20 1 0.06 0.05 -0.06 -0.15 -0.10 0.11 -0.02 -0.01 0.01 21 1 0.06 0.06 -0.04 -0.15 -0.10 0.11 -0.01 -0.01 -0.00 22 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 22 23 24 A A A Frequencies -- 987.5537 1002.6572 1031.4278 Red. masses -- 1.5513 1.3730 2.1479 Frc consts -- 0.8914 0.8132 1.3463 IR Inten -- 879.7083 335.7397 134.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.00 0.03 -0.01 0.08 0.06 -0.02 0.04 2 1 -0.03 -0.21 0.13 -0.04 -0.16 -0.11 -0.09 -0.34 0.02 3 1 -0.02 0.07 0.00 -0.06 -0.35 0.01 -0.15 -0.06 -0.05 4 6 0.02 0.09 0.01 0.02 0.04 -0.04 -0.08 0.03 -0.04 5 6 -0.00 0.02 -0.03 -0.01 0.01 -0.03 -0.05 0.10 -0.05 6 6 0.02 -0.05 -0.02 0.06 0.02 0.07 0.04 -0.06 0.05 7 1 -0.07 -0.10 0.09 -0.04 0.45 -0.24 -0.03 0.08 -0.03 8 1 -0.02 -0.15 0.08 -0.06 -0.30 -0.07 -0.03 -0.22 -0.01 9 1 -0.02 0.16 -0.02 -0.16 -0.28 -0.05 -0.10 -0.16 -0.02 10 1 0.53 0.07 0.06 -0.21 -0.25 -0.09 0.54 -0.07 0.02 11 1 0.36 0.28 0.15 -0.10 -0.21 -0.11 0.12 0.00 0.03 12 1 -0.05 -0.15 0.12 0.01 0.27 -0.18 -0.10 0.28 -0.09 13 1 -0.31 0.14 -0.31 -0.18 0.03 -0.07 0.04 -0.23 -0.13 14 8 -0.01 -0.01 -0.06 0.00 -0.01 -0.05 -0.02 0.02 0.11 15 6 -0.07 -0.01 0.10 -0.05 -0.01 0.07 0.12 0.05 -0.14 16 6 0.04 0.04 -0.02 0.03 0.03 -0.01 -0.07 -0.09 -0.01 17 1 0.04 0.05 -0.02 0.05 0.04 -0.03 -0.17 -0.09 0.14 18 1 0.06 0.05 -0.02 0.01 0.00 -0.01 0.09 0.09 -0.03 19 1 0.06 0.05 -0.02 0.05 0.04 -0.03 -0.15 -0.11 0.15 20 1 -0.07 -0.04 0.04 -0.04 -0.03 0.03 0.10 0.08 -0.09 21 1 -0.05 -0.04 0.03 -0.04 -0.03 0.03 0.10 0.08 -0.06 22 17 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1052.5578 1089.7479 1096.9150 Red. masses -- 2.0831 1.9973 1.5910 Frc consts -- 1.3598 1.3975 1.1279 IR Inten -- 14.3224 422.7011 98.6912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.07 -0.01 0.00 -0.00 -0.09 0.03 -0.05 2 1 0.09 0.26 -0.11 0.01 0.03 0.01 0.10 0.45 -0.06 3 1 0.15 -0.41 0.15 0.03 -0.01 0.02 0.17 0.09 0.05 4 6 0.10 0.16 -0.04 0.06 0.00 0.04 0.10 -0.09 0.05 5 6 0.02 0.09 -0.05 0.01 -0.11 0.02 -0.10 0.02 -0.02 6 6 -0.05 -0.09 0.03 0.02 0.06 -0.04 0.09 0.02 0.02 7 1 0.06 -0.22 0.04 -0.06 0.12 -0.03 -0.12 0.30 -0.07 8 1 0.02 0.08 -0.03 -0.01 -0.03 0.04 -0.06 -0.35 0.04 9 1 0.07 -0.23 0.07 -0.03 0.23 -0.05 -0.18 0.05 -0.09 10 1 -0.12 -0.01 -0.09 -0.23 -0.12 -0.01 0.50 -0.16 0.05 11 1 -0.25 0.17 -0.17 0.02 0.07 0.03 -0.14 -0.02 -0.03 12 1 0.16 -0.32 0.02 0.03 -0.04 0.01 0.10 -0.27 0.07 13 1 0.19 0.36 0.14 -0.26 0.17 -0.09 0.12 -0.00 0.10 14 8 -0.02 -0.00 0.02 -0.04 -0.04 -0.04 -0.01 0.00 0.00 15 6 0.03 0.02 -0.04 0.07 0.16 0.07 -0.01 -0.00 -0.01 16 6 -0.01 -0.03 0.00 -0.04 -0.13 -0.09 0.00 0.00 0.01 17 1 -0.04 -0.01 0.03 -0.29 -0.05 0.29 0.02 0.02 -0.02 18 1 0.01 0.03 -0.01 0.32 0.32 -0.13 -0.02 -0.01 0.00 19 1 -0.07 -0.05 0.05 -0.25 -0.16 0.35 -0.01 -0.01 -0.01 20 1 0.03 0.03 0.02 0.05 0.13 0.13 0.00 0.01 0.02 21 1 0.04 0.00 -0.03 0.07 0.07 0.03 0.01 -0.02 -0.02 22 17 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 1143.2524 1164.3640 1213.0512 Red. masses -- 2.1624 1.6333 1.9452 Frc consts -- 1.6652 1.3047 1.6865 IR Inten -- 157.0660 4.4099 556.6824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 -0.01 -0.00 0.01 0.01 -0.02 -0.08 2 1 0.01 0.08 0.07 0.01 0.03 -0.02 0.02 -0.01 0.18 3 1 0.03 0.27 -0.04 0.01 -0.05 0.02 0.04 0.28 -0.04 4 6 -0.04 -0.08 0.02 0.02 0.01 -0.00 0.04 0.02 0.17 5 6 0.05 0.16 -0.06 -0.01 -0.02 0.01 0.04 -0.03 -0.15 6 6 -0.05 -0.07 0.11 0.01 0.01 -0.01 -0.01 0.01 0.07 7 1 0.13 -0.05 -0.06 -0.02 0.01 0.01 0.08 0.18 -0.15 8 1 0.01 0.05 -0.14 -0.00 -0.01 0.02 -0.01 -0.05 -0.15 9 1 0.03 -0.52 0.11 -0.01 0.07 -0.02 -0.05 -0.26 0.03 10 1 0.02 0.40 -0.03 0.01 -0.06 0.01 -0.37 -0.10 -0.23 11 1 -0.04 -0.29 -0.00 -0.06 0.07 -0.02 0.25 0.04 0.24 12 1 -0.03 -0.13 0.09 0.02 -0.00 -0.01 -0.07 -0.15 0.14 13 1 0.06 -0.18 0.02 0.01 -0.02 -0.02 -0.29 0.25 -0.13 14 8 0.02 -0.04 -0.09 -0.05 0.04 -0.01 -0.04 0.04 0.07 15 6 0.01 0.06 0.13 0.14 -0.11 0.07 0.01 -0.04 -0.07 16 6 -0.01 -0.02 -0.05 -0.09 0.06 -0.05 -0.01 0.01 0.02 17 1 -0.13 -0.04 0.14 -0.20 -0.32 0.14 0.03 -0.02 -0.04 18 1 0.16 0.11 -0.04 0.17 -0.12 0.08 -0.04 -0.04 0.02 19 1 -0.02 -0.01 0.14 0.33 0.20 -0.04 0.03 0.01 -0.06 20 1 -0.07 0.01 0.08 -0.16 -0.21 -0.48 0.07 -0.02 -0.19 21 1 -0.08 0.10 0.21 -0.05 0.42 0.28 0.11 -0.02 -0.20 22 17 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 -- 1294.8526 1301.4528 1311.5258 Red. masses -- 1.2038 1.1222 1.2267 Frc consts -- 1.1892 1.1199 1.2432 IR Inten -- 1068.9999 244.4137 8.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.04 0.02 0.06 2 1 0.03 0.05 -0.00 0.01 0.01 0.01 0.01 0.13 -0.16 3 1 -0.05 0.06 -0.01 -0.03 0.04 -0.01 0.01 -0.15 0.06 4 6 -0.07 0.02 0.04 -0.03 0.01 0.02 0.01 -0.06 -0.03 5 6 -0.03 0.00 -0.06 -0.01 0.00 -0.02 0.01 -0.06 -0.05 6 6 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.02 0.05 7 1 0.02 -0.03 0.02 -0.00 -0.01 0.01 0.10 0.10 -0.11 8 1 -0.02 -0.05 -0.02 -0.00 -0.02 -0.00 -0.00 0.01 -0.14 9 1 -0.03 -0.02 -0.03 -0.02 -0.00 -0.02 -0.02 -0.09 0.03 10 1 -0.09 -0.41 -0.13 -0.05 -0.18 -0.05 0.00 0.43 0.01 11 1 0.22 0.31 0.17 0.08 0.10 0.06 0.14 0.69 0.08 12 1 -0.06 0.07 -0.01 -0.03 0.03 0.00 0.08 0.08 -0.12 13 1 0.42 -0.02 0.25 0.19 0.03 0.09 -0.10 -0.34 0.04 14 8 0.01 -0.02 -0.04 0.03 -0.03 -0.01 0.00 0.00 0.00 15 6 0.01 0.02 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 16 6 0.03 -0.01 0.01 -0.05 0.05 -0.02 -0.00 0.00 -0.00 17 1 0.05 0.06 -0.02 -0.10 -0.16 0.06 -0.00 -0.00 0.00 18 1 -0.04 0.00 -0.00 0.04 -0.06 0.04 0.00 0.00 -0.00 19 1 -0.09 -0.05 0.02 0.16 0.11 -0.04 0.00 0.00 0.00 20 1 0.04 0.04 -0.02 -0.41 -0.13 0.64 0.00 0.00 0.02 21 1 -0.33 -0.03 0.47 0.28 0.11 -0.34 0.04 0.00 -0.05 22 17 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1358.3080 1375.7211 1397.4197 Red. masses -- 1.1573 1.2531 1.2518 Frc consts -- 1.2581 1.3973 1.4402 IR Inten -- 14.2935 14.0792 19.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.11 0.03 2 1 0.02 -0.06 -0.01 0.00 0.00 -0.00 0.20 0.38 -0.13 3 1 -0.08 0.09 -0.03 -0.00 0.00 -0.00 -0.09 0.44 0.02 4 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 5 6 -0.03 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 6 6 0.01 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.03 0.00 7 1 -0.02 0.17 -0.09 0.01 -0.01 0.00 -0.06 0.05 -0.02 8 1 0.04 0.08 -0.11 -0.01 -0.01 0.00 0.05 0.10 -0.02 9 1 -0.09 0.02 -0.01 0.01 -0.01 0.00 -0.04 0.08 -0.01 10 1 0.13 0.45 0.08 0.00 0.00 0.00 0.00 -0.04 -0.00 11 1 -0.10 -0.01 -0.04 -0.00 0.01 0.00 0.03 -0.03 0.00 12 1 -0.05 0.13 -0.04 -0.00 0.01 -0.00 -0.15 0.37 -0.24 13 1 0.24 0.72 -0.04 0.02 0.01 -0.00 0.11 0.04 0.11 14 8 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 15 6 0.03 0.01 -0.03 0.01 0.02 0.00 -0.05 -0.02 0.06 16 6 0.00 0.01 0.01 -0.10 -0.09 0.06 -0.00 -0.02 -0.02 17 1 0.01 -0.02 -0.01 0.22 0.32 -0.38 -0.03 0.05 0.03 18 1 -0.03 -0.03 0.01 0.37 0.47 -0.03 0.04 0.03 -0.03 19 1 -0.02 -0.00 -0.02 0.49 0.11 -0.26 0.02 0.00 0.06 20 1 -0.10 -0.03 0.08 -0.04 0.00 -0.00 0.28 0.09 -0.22 21 1 -0.12 -0.04 0.16 0.00 -0.03 0.02 0.22 0.16 -0.29 22 17 -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 -- 1403.0801 1414.2015 1453.2134 Red. masses -- 1.2429 1.2525 1.1174 Frc consts -- 1.4416 1.4759 1.3903 IR Inten -- 23.0892 196.3396 14.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 0.08 -0.01 0.00 0.01 0.01 2 1 -0.04 -0.06 0.04 -0.14 -0.28 0.04 -0.00 0.00 -0.07 3 1 0.03 -0.09 -0.00 -0.04 -0.32 -0.05 -0.03 0.02 -0.00 4 6 -0.00 0.01 0.01 -0.04 -0.05 -0.01 -0.01 -0.07 0.00 5 6 0.01 0.03 -0.01 -0.02 0.01 -0.01 0.02 0.04 -0.01 6 6 0.01 -0.13 0.04 0.01 0.01 0.00 -0.00 -0.03 -0.04 7 1 -0.23 0.38 -0.21 -0.01 -0.03 0.05 -0.35 0.29 -0.02 8 1 0.26 0.55 -0.19 -0.00 -0.02 -0.03 0.05 0.20 0.62 9 1 -0.21 0.46 -0.02 -0.07 -0.04 -0.03 0.36 -0.26 0.12 10 1 -0.04 -0.09 -0.04 0.01 -0.05 -0.02 -0.03 -0.10 -0.04 11 1 0.05 -0.01 0.03 0.06 0.16 0.05 -0.04 0.22 0.01 12 1 0.02 -0.10 0.06 0.07 -0.22 0.21 0.03 0.01 -0.03 13 1 -0.01 -0.15 0.07 0.32 0.28 0.16 0.01 0.13 -0.19 14 8 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.01 15 6 0.00 0.00 -0.00 -0.06 -0.03 0.07 0.00 0.01 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 17 1 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.02 0.03 0.03 18 1 0.01 0.01 0.00 0.05 0.03 -0.03 -0.03 -0.00 -0.01 19 1 0.01 0.00 -0.01 0.04 0.01 0.08 0.02 0.01 0.01 20 1 -0.01 0.00 0.05 0.36 0.12 -0.21 -0.07 -0.02 -0.06 21 1 -0.03 0.01 0.04 0.25 0.24 -0.31 0.01 -0.09 -0.01 22 17 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 -- 1467.7009 1472.0821 1481.4543 Red. masses -- 1.0439 1.0607 1.0655 Frc consts -- 1.3249 1.3543 1.3778 IR Inten -- 6.0771 15.5578 1.9705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 0.01 2 1 0.00 0.00 -0.01 0.02 0.03 -0.05 -0.09 -0.18 -0.02 3 1 -0.01 -0.00 -0.01 -0.08 -0.02 -0.03 0.22 0.17 0.11 4 6 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.02 -0.00 5 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 -0.03 -0.01 6 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.04 0.03 -0.01 7 1 -0.01 0.01 0.00 0.08 -0.08 0.00 -0.38 -0.07 0.41 8 1 0.00 0.01 0.02 -0.00 -0.03 -0.15 0.10 0.21 -0.02 9 1 0.01 -0.01 0.00 -0.08 0.09 -0.03 -0.37 -0.34 -0.21 10 1 0.01 0.01 0.00 -0.04 -0.08 -0.01 0.01 0.07 0.00 11 1 0.02 -0.01 0.00 -0.04 0.07 -0.01 0.09 -0.07 0.03 12 1 -0.00 -0.01 0.01 -0.03 -0.00 0.04 0.26 -0.03 -0.24 13 1 -0.01 0.00 0.04 0.06 0.03 -0.08 -0.06 -0.02 0.17 14 8 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 15 6 -0.01 0.02 -0.01 0.02 0.03 0.01 0.01 0.00 -0.00 16 6 -0.04 0.02 -0.03 0.01 -0.03 -0.03 0.00 -0.00 -0.00 17 1 0.23 0.03 -0.39 -0.15 0.45 0.21 -0.02 0.07 0.03 18 1 0.48 -0.44 0.28 -0.24 -0.14 -0.04 -0.04 -0.02 -0.01 19 1 -0.10 0.03 0.51 0.32 0.12 0.29 0.06 0.02 0.04 20 1 -0.03 0.01 -0.03 -0.31 -0.12 -0.26 -0.03 -0.02 -0.01 21 1 -0.01 -0.10 -0.02 0.07 -0.41 -0.08 -0.00 -0.04 0.00 22 17 -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 -- 1483.9287 1485.6024 1490.8776 Red. masses -- 1.0622 1.1239 1.0982 Frc consts -- 1.3782 1.4614 1.4381 IR Inten -- 51.2585 48.9607 19.3324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.00 -0.03 2 1 -0.15 -0.27 0.09 0.03 0.10 0.55 0.06 0.14 0.42 3 1 0.44 0.25 0.21 0.33 -0.24 0.09 0.26 -0.20 0.08 4 6 -0.02 -0.02 0.01 0.00 0.05 -0.01 -0.01 -0.06 0.00 5 6 -0.00 0.03 0.01 -0.03 -0.06 -0.02 0.02 0.04 0.02 6 6 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.02 0.00 0.00 7 1 0.23 0.01 -0.21 -0.04 0.13 -0.08 -0.06 -0.13 0.17 8 1 -0.05 -0.13 -0.03 -0.01 0.02 0.18 0.04 0.05 -0.16 9 1 0.17 0.22 0.10 0.16 -0.07 0.07 -0.23 -0.03 -0.11 10 1 -0.03 -0.10 -0.01 0.08 0.17 0.02 -0.08 -0.12 -0.01 11 1 -0.05 0.06 0.00 0.08 -0.12 0.01 -0.17 0.24 -0.04 12 1 0.39 0.03 -0.42 -0.24 0.20 0.00 -0.22 0.25 -0.04 13 1 0.08 0.10 -0.14 0.03 -0.10 0.21 0.10 0.05 -0.41 14 8 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 15 6 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.01 0.01 17 1 -0.00 0.05 0.00 -0.07 0.25 0.09 0.06 -0.20 -0.08 18 1 -0.00 -0.03 0.01 -0.12 -0.08 -0.02 0.10 0.06 0.02 19 1 0.03 0.01 0.05 0.19 0.07 0.16 -0.15 -0.06 -0.11 20 1 0.04 0.02 0.02 0.08 0.02 0.09 -0.06 -0.01 -0.11 21 1 0.00 0.05 -0.00 -0.02 0.13 0.03 0.04 -0.12 -0.04 22 17 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 -- 1503.8682 1582.2463 2773.5881 Red. masses -- 1.0891 1.4535 1.0812 Frc consts -- 1.4512 2.1439 4.9005 IR Inten -- 57.2640 965.2078 334.5816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 2 1 -0.03 -0.05 0.10 -0.04 -0.09 -0.07 0.00 -0.00 0.00 3 1 0.10 -0.02 0.04 -0.04 0.06 -0.02 0.00 -0.00 -0.00 4 6 -0.01 0.02 -0.02 -0.01 0.12 0.08 0.00 -0.00 0.00 5 6 -0.02 -0.02 -0.01 -0.05 -0.11 -0.05 0.00 -0.00 0.00 6 6 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 7 1 0.05 0.07 -0.10 -0.04 0.10 -0.03 -0.00 0.00 0.00 8 1 -0.02 -0.03 0.07 0.01 0.06 0.06 0.02 -0.01 0.00 9 1 0.12 0.03 0.06 0.03 -0.06 0.01 -0.00 0.00 0.00 10 1 0.06 0.06 0.01 0.02 0.18 -0.01 -0.00 0.00 -0.02 11 1 0.18 -0.11 0.04 -0.29 -0.11 -0.05 -0.00 0.00 -0.00 12 1 0.02 0.01 -0.04 0.08 -0.13 0.04 -0.00 0.00 0.00 13 1 0.05 0.01 0.44 0.57 -0.40 -0.49 -0.03 0.01 -0.00 14 8 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.02 0.04 0.05 -0.03 0.02 0.04 -0.07 0.01 -0.04 16 6 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 17 1 0.03 -0.29 -0.04 0.00 -0.04 -0.00 -0.02 -0.00 -0.02 18 1 0.10 0.14 -0.01 0.03 0.03 -0.01 0.00 -0.01 -0.02 19 1 -0.20 -0.08 -0.20 -0.04 -0.01 -0.01 -0.01 0.03 -0.00 20 1 -0.29 -0.10 -0.37 -0.03 0.01 -0.12 0.02 -0.14 -0.01 21 1 0.17 -0.44 -0.17 0.08 -0.08 -0.07 0.78 -0.00 0.60 22 17 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 -- 2820.7134 2992.5041 3012.9836 Red. masses -- 1.0689 1.0356 1.0352 Frc consts -- 5.0110 5.4642 5.5370 IR Inten -- 287.6674 74.6141 55.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.02 2 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.60 -0.25 -0.00 3 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.22 -0.02 0.54 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.26 -0.29 13 1 -0.03 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 14 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.02 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 -0.00 17 1 0.02 0.00 0.02 -0.40 0.01 -0.29 -0.00 -0.00 -0.00 18 1 0.00 -0.01 -0.03 -0.16 0.24 0.65 -0.00 0.00 0.01 19 1 0.01 -0.02 0.00 0.17 -0.47 0.03 0.00 -0.00 0.00 20 1 -0.34 0.92 -0.03 -0.00 0.02 -0.00 -0.00 0.00 -0.00 21 1 0.13 -0.03 0.10 0.02 0.00 0.01 0.00 -0.00 0.00 22 17 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 -- 3016.8422 3031.5103 3049.8781 Red. masses -- 1.0464 1.0824 1.0983 Frc consts -- 5.6109 5.8610 6.0192 IR Inten -- 8.4637 23.5876 92.1119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 2 1 -0.00 0.00 -0.00 0.07 -0.03 0.01 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.01 0.07 0.01 -0.18 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.03 0.01 -0.08 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.04 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 7 1 -0.17 -0.17 -0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 0.82 -0.30 0.04 0.06 -0.02 0.00 -0.00 0.00 -0.00 9 1 -0.16 -0.02 0.34 0.00 -0.00 -0.01 0.00 0.00 -0.00 10 1 -0.00 0.00 0.01 0.01 0.01 -0.05 0.00 0.00 -0.00 11 1 0.02 0.00 -0.05 -0.33 -0.08 0.91 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.07 17 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.44 -0.02 0.29 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.17 0.22 0.63 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.17 0.45 -0.05 20 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 21 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.01 22 17 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 -- 3062.2363 3066.7086 3077.5748 Red. masses -- 1.1024 1.1011 1.1006 Frc consts -- 6.0910 6.1012 6.1420 IR Inten -- 88.0803 45.5129 57.5330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.08 0.01 0.03 -0.04 -0.03 -0.08 2 1 -0.03 0.01 -0.00 0.67 -0.29 0.01 0.15 -0.07 -0.02 3 1 -0.01 -0.00 0.02 0.21 0.04 -0.57 -0.20 -0.03 0.45 4 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 9 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 11 1 -0.00 -0.00 0.01 0.06 0.01 -0.16 -0.04 -0.01 0.12 12 1 -0.00 -0.00 -0.00 0.12 0.14 0.16 0.49 0.47 0.50 13 1 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.07 -0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.57 -0.01 -0.39 -0.02 -0.00 -0.01 0.00 0.00 0.00 18 1 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.23 0.68 -0.04 -0.01 0.03 -0.00 0.00 -0.00 0.00 20 1 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.03 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 22 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3085.0578 3125.5538 3161.6600 Red. masses -- 1.0881 1.1010 1.0897 Frc consts -- 6.1015 6.3373 6.4179 IR Inten -- 19.8308 16.8283 18.9744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.08 6 6 0.08 0.01 -0.04 -0.03 -0.03 -0.08 -0.00 -0.01 -0.02 7 1 -0.19 -0.22 -0.26 0.45 0.48 0.55 0.08 0.09 0.10 8 1 -0.42 0.16 -0.03 0.09 -0.04 -0.01 -0.01 0.00 -0.00 9 1 -0.31 -0.05 0.73 -0.20 -0.04 0.41 -0.06 -0.01 0.13 10 1 0.01 0.01 -0.06 0.03 0.03 -0.21 -0.15 -0.12 0.95 11 1 -0.01 -0.00 0.04 0.00 0.00 -0.01 -0.02 -0.00 0.05 12 1 0.02 0.02 0.02 -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 0.01 -0.00 -0.00 14 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 22 17 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 697.619308 2918.680985 3213.056169 X 0.999701 0.006005 -0.023707 Y -0.005958 0.999980 0.002059 Z 0.023719 -0.001917 0.999717 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12416 0.02968 0.02696 Rotational constants (GHZ): 2.58700 0.61834 0.56169 1 imaginary frequencies ignored. Zero-point vibrational energy 484683.7 (Joules/Mol) 115.84220 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.36 68.82 114.07 145.38 189.46 (Kelvin) 233.09 279.00 285.82 293.44 375.86 420.27 422.49 623.96 666.46 678.81 1147.09 1213.94 1243.21 1250.83 1365.77 1420.87 1442.60 1483.99 1514.40 1567.90 1578.22 1644.89 1675.26 1745.31 1863.00 1872.50 1886.99 1954.30 1979.36 2010.58 2018.72 2034.72 2090.85 2111.69 2118.00 2131.48 2135.04 2137.45 2145.04 2163.73 2276.50 3990.57 4058.38 4305.55 4335.01 4340.56 4361.67 4388.09 4405.87 4412.31 4427.94 4438.71 4496.97 4548.92 Zero-point correction= 0.184606 (Hartree/Particle) Thermal correction to Energy= 0.196412 Thermal correction to Enthalpy= 0.197357 Thermal correction to Gibbs Free Energy= 0.145581 Sum of electronic and zero-point Energies= -772.535722 Sum of electronic and thermal Energies= -772.523915 Sum of electronic and thermal Enthalpies= -772.522971 Sum of electronic and thermal Free Energies= -772.574747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.251 39.460 108.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.260 Vibrational 121.473 33.499 38.053 Vibration 1 0.594 1.981 5.301 Vibration 2 0.595 1.978 4.905 Vibration 3 0.600 1.963 3.909 Vibration 4 0.604 1.948 3.434 Vibration 5 0.612 1.922 2.921 Vibration 6 0.622 1.889 2.526 Vibration 7 0.635 1.848 2.190 Vibration 8 0.637 1.842 2.145 Vibration 9 0.640 1.834 2.097 Vibration 10 0.669 1.744 1.653 Vibration 11 0.687 1.688 1.462 Vibration 12 0.688 1.686 1.453 Vibration 13 0.794 1.397 0.847 Vibration 14 0.821 1.332 0.757 Vibration 15 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.108989D-66 -66.962616 -154.187121 Total V=0 0.891882D+18 17.950307 41.332110 Vib (Bot) 0.188709D-80 -80.724206 -185.874354 Vib (Bot) 1 0.528222D+01 0.722817 1.664347 Vib (Bot) 2 0.432265D+01 0.635750 1.463869 Vib (Bot) 3 0.259791D+01 0.414624 0.954707 Vib (Bot) 4 0.203069D+01 0.307645 0.708378 Vib (Bot) 5 0.154751D+01 0.189633 0.436647 Vib (Bot) 6 0.124709D+01 0.095899 0.220816 Vib (Bot) 7 0.103062D+01 0.013097 0.030157 Vib (Bot) 8 0.100422D+01 0.001831 0.004216 Vib (Bot) 9 0.976155D+00 -0.010481 -0.024134 Vib (Bot) 10 0.743047D+00 -0.128984 -0.296997 Vib (Bot) 11 0.653926D+00 -0.184471 -0.424760 Vib (Bot) 12 0.649929D+00 -0.187134 -0.430892 Vib (Bot) 13 0.400622D+00 -0.397266 -0.914738 Vib (Bot) 14 0.366214D+00 -0.436265 -1.004538 Vib (Bot) 15 0.356971D+00 -0.447367 -1.030101 Vib (V=0) 0.154425D+05 4.188717 9.644877 Vib (V=0) 1 0.580584D+01 0.763865 1.758864 Vib (V=0) 2 0.485148D+01 0.685874 1.579283 Vib (V=0) 3 0.314559D+01 0.497702 1.146001 Vib (V=0) 4 0.259134D+01 0.413525 0.952177 Vib (V=0) 5 0.212628D+01 0.327620 0.754374 Vib (V=0) 6 0.184359D+01 0.265665 0.611717 Vib (V=0) 7 0.164550D+01 0.216298 0.498044 Vib (V=0) 8 0.162181D+01 0.210001 0.483545 Vib (V=0) 9 0.159676D+01 0.203239 0.467975 Vib (V=0) 10 0.139561D+01 0.144764 0.333332 Vib (V=0) 11 0.132318D+01 0.121618 0.280035 Vib (V=0) 12 0.132000D+01 0.120575 0.277635 Vib (V=0) 13 0.114070D+01 0.057172 0.131643 Vib (V=0) 14 0.111977D+01 0.049128 0.113122 Vib (V=0) 15 0.111435D+01 0.047022 0.108273 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.915603D+06 5.961707 13.727338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008320 -0.000014196 -0.000010613 2 1 -0.000026161 -0.000021467 -0.000008136 3 1 -0.000017980 -0.000017411 -0.000004200 4 6 -0.000042562 0.000069865 -0.000018044 5 6 0.000007251 -0.000013350 -0.000013639 6 6 0.000026597 -0.000001806 0.000010321 7 1 0.000024630 -0.000004091 0.000029236 8 1 0.000032577 0.000022616 0.000013032 9 1 0.000016212 0.000007838 0.000002356 10 1 0.000008318 -0.000024625 0.000013526 11 1 -0.000001177 0.000004310 0.000013355 12 1 -0.000027743 -0.000003574 -0.000022268 13 1 0.000025584 -0.000071420 0.000002592 14 8 -0.000012079 0.000054760 -0.000008123 15 6 -0.000023338 0.000020034 0.000005636 16 6 0.000016000 -0.000014711 -0.000021102 17 1 -0.000011415 0.000016241 -0.000005485 18 1 -0.000005862 -0.000000273 -0.000000838 19 1 -0.000015966 -0.000000921 -0.000006339 20 1 0.000018246 0.000021647 0.000008222 21 1 0.000010063 -0.000013285 0.000006594 22 17 0.000007123 -0.000016182 0.000013918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071420 RMS 0.000021212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099647 RMS 0.000012567 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 --- -0.02975 0.00180 0.00184 0.00263 0.00291 Eigenvalues --- 0.00487 0.00841 0.01382 0.02484 0.02703 Eigenvalues --- 0.03528 0.04138 0.04345 0.04366 0.04441 Eigenvalues --- 0.04459 0.04485 0.04718 0.04969 0.05132 Eigenvalues --- 0.05750 0.05954 0.06275 0.08890 0.09464 Eigenvalues --- 0.10092 0.10734 0.11654 0.11738 0.11871 Eigenvalues --- 0.12116 0.12265 0.12641 0.12943 0.14237 Eigenvalues --- 0.14727 0.15219 0.15965 0.16373 0.18330 Eigenvalues --- 0.19857 0.23215 0.26078 0.26961 0.27832 Eigenvalues --- 0.29321 0.30531 0.32512 0.32587 0.32617 Eigenvalues --- 0.32761 0.32806 0.32922 0.33520 0.33829 Eigenvalues --- 0.34021 0.34638 0.35269 0.37773 0.39040 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.66557 0.57842 0.29215 -0.12480 0.12403 D11 D27 A18 D25 D26 1 -0.10190 0.07909 -0.07754 0.07620 0.07422 Angle between quadratic step and forces= 68.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333202 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 0.00000 0.00000 0.00001 0.00001 2.06717 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.87647 0.00001 0.00000 0.00011 0.00011 2.87658 R4 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R5 2.71240 -0.00000 0.00000 0.00003 0.00003 2.71242 R6 2.06888 -0.00000 0.00000 -0.00001 -0.00001 2.06887 R7 2.30983 -0.00000 0.00000 -0.00018 -0.00018 2.30965 R8 2.83030 -0.00000 0.00000 -0.00007 -0.00007 2.83024 R9 2.04926 -0.00000 0.00000 0.00002 0.00002 2.04928 R10 4.28644 0.00001 0.00000 0.00009 0.00009 4.28654 R11 2.05685 -0.00000 0.00000 -0.00001 -0.00001 2.05684 R12 2.07152 -0.00000 0.00000 0.00001 0.00001 2.07153 R13 2.06131 0.00000 0.00000 0.00001 0.00001 2.06132 R14 2.82625 -0.00000 0.00000 0.00016 0.00016 2.82641 R15 2.61057 -0.00001 0.00000 -0.00007 -0.00007 2.61050 R16 2.90238 0.00002 0.00000 0.00012 0.00012 2.90250 R17 2.09804 0.00000 0.00000 0.00004 0.00004 2.09808 R18 2.10798 -0.00000 0.00000 0.00002 0.00002 2.10800 R19 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06797 R20 2.07224 -0.00000 0.00000 -0.00001 -0.00001 2.07223 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87911 -0.00000 0.00000 -0.00001 -0.00001 1.87909 A2 1.94816 0.00000 0.00000 0.00008 0.00008 1.94824 A3 1.88560 0.00000 0.00000 -0.00003 -0.00003 1.88557 A4 1.93891 -0.00000 0.00000 -0.00004 -0.00004 1.93887 A5 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87611 A6 1.93316 -0.00000 0.00000 -0.00000 -0.00000 1.93316 A7 2.05217 -0.00001 0.00000 -0.00020 -0.00020 2.05198 A8 1.96146 -0.00000 0.00000 -0.00010 -0.00011 1.96135 A9 1.88977 -0.00001 0.00000 -0.00004 -0.00004 1.88974 A10 1.95104 0.00001 0.00000 -0.00003 -0.00003 1.95101 A11 1.79655 0.00002 0.00000 0.00049 0.00049 1.79704 A12 1.78306 0.00000 0.00000 -0.00004 -0.00004 1.78302 A13 2.07937 0.00001 0.00000 0.00020 0.00020 2.07957 A14 2.02299 -0.00000 0.00000 0.00000 0.00000 2.02299 A15 1.91292 -0.00000 0.00000 -0.00036 -0.00036 1.91257 A16 2.00656 -0.00000 0.00000 -0.00008 -0.00008 2.00648 A17 1.76205 -0.00001 0.00000 0.00005 0.00005 1.76210 A18 1.58083 0.00000 0.00000 0.00011 0.00011 1.58094 A19 1.95720 -0.00000 0.00000 -0.00005 -0.00005 1.95715 A20 1.87640 0.00001 0.00000 0.00005 0.00005 1.87646 A21 1.94624 -0.00000 0.00000 0.00005 0.00005 1.94629 A22 1.89195 -0.00000 0.00000 -0.00018 -0.00018 1.89177 A23 1.90833 -0.00000 0.00000 0.00004 0.00004 1.90837 A24 1.88115 -0.00000 0.00000 0.00008 0.00008 1.88123 A25 1.81462 0.00000 0.00000 -0.00010 -0.00010 1.81452 A26 1.98860 0.00001 0.00000 0.00010 0.00010 1.98870 A27 1.95091 0.00000 0.00000 0.00008 0.00008 1.95099 A28 1.94198 -0.00000 0.00000 -0.00004 -0.00004 1.94195 A29 1.88036 -0.00000 0.00000 -0.00001 -0.00001 1.88034 A30 1.86933 -0.00001 0.00000 -0.00015 -0.00015 1.86918 A31 1.82315 0.00000 0.00000 0.00001 0.00001 1.82316 A32 1.92881 -0.00000 0.00000 0.00000 0.00000 1.92881 A33 1.94562 -0.00000 0.00000 -0.00010 -0.00010 1.94552 A34 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A35 1.88756 0.00000 0.00000 0.00001 0.00001 1.88758 A36 1.88266 0.00000 0.00000 0.00006 0.00006 1.88271 A37 1.88924 0.00000 0.00000 0.00003 0.00003 1.88927 A38 3.19251 -0.00010 0.00000 -0.00152 -0.00152 3.19099 A39 3.15181 0.00005 0.00000 0.00065 0.00065 3.15246 D1 1.22956 0.00000 0.00000 0.00129 0.00129 1.23085 D2 -1.07272 0.00000 0.00000 0.00165 0.00165 -1.07107 D3 -3.02894 0.00001 0.00000 0.00177 0.00177 -3.02716 D4 -0.86799 -0.00000 0.00000 0.00128 0.00128 -0.86671 D5 3.11291 0.00000 0.00000 0.00164 0.00164 3.11456 D6 1.15670 0.00001 0.00000 0.00176 0.00176 1.15846 D7 -2.95177 0.00000 0.00000 0.00131 0.00131 -2.95045 D8 1.02914 0.00000 0.00000 0.00167 0.00167 1.03081 D9 -0.92707 0.00001 0.00000 0.00179 0.00179 -0.92528 D10 -3.11303 -0.00000 0.00000 -0.00091 -0.00091 -3.11394 D11 0.65848 -0.00001 0.00000 -0.00107 -0.00107 0.65741 D12 -1.09823 -0.00001 0.00000 -0.00100 -0.00100 -1.09922 D13 -0.80606 -0.00001 0.00000 -0.00130 -0.00130 -0.80736 D14 2.96544 -0.00001 0.00000 -0.00145 -0.00145 2.96399 D15 1.20874 -0.00001 0.00000 -0.00139 -0.00139 1.20735 D16 1.09530 0.00000 0.00000 -0.00111 -0.00111 1.09419 D17 -1.41638 -0.00000 0.00000 -0.00127 -0.00127 -1.41764 D18 3.11011 -0.00000 0.00000 -0.00120 -0.00120 3.10891 D19 -1.47478 0.00001 0.00000 0.00021 0.00021 -1.47457 D20 0.71395 0.00001 0.00000 0.00042 0.00042 0.71438 D21 2.74709 0.00000 0.00000 0.00018 0.00018 2.74727 D22 3.02624 -0.00001 0.00000 -0.00424 -0.00424 3.02200 D23 -1.17898 -0.00001 0.00000 -0.00445 -0.00445 -1.18343 D24 0.87947 -0.00001 0.00000 -0.00429 -0.00429 0.87518 D25 -0.73960 -0.00001 0.00000 -0.00406 -0.00406 -0.74366 D26 1.33836 -0.00001 0.00000 -0.00427 -0.00427 1.33409 D27 -2.88637 -0.00000 0.00000 -0.00411 -0.00411 -2.89048 D28 0.93280 -0.00001 0.00000 -0.00393 -0.00393 0.92886 D29 3.01076 -0.00001 0.00000 -0.00414 -0.00414 3.00661 D30 -1.21397 -0.00001 0.00000 -0.00399 -0.00399 -1.21796 D31 2.00400 0.00001 0.00000 0.00256 0.00256 2.00657 D32 -2.14233 0.00001 0.00000 0.00268 0.00268 -2.13965 D33 -0.11143 0.00001 0.00000 0.00271 0.00271 -0.10872 D34 1.04883 0.00000 0.00000 -0.00058 -0.00058 1.04825 D35 -3.13466 -0.00000 0.00000 -0.00063 -0.00063 -3.13528 D36 -1.03332 -0.00000 0.00000 -0.00065 -0.00065 -1.03397 D37 -1.12628 -0.00000 0.00000 -0.00074 -0.00074 -1.12702 D38 0.97342 -0.00000 0.00000 -0.00078 -0.00078 0.97263 D39 3.07476 -0.00000 0.00000 -0.00081 -0.00081 3.07394 D40 -3.07899 -0.00000 0.00000 -0.00067 -0.00067 -3.07966 D41 -0.97930 -0.00000 0.00000 -0.00072 -0.00072 -0.98001 D42 1.12204 -0.00000 0.00000 -0.00074 -0.00074 1.12130 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012898 0.001800 NO RMS Displacement 0.003331 0.001200 NO Predicted change in Energy=-3.536203D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5222 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0925 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4354 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0948 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2222 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2683 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4957 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3814 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5359 -DE/DX = 0.0 ! ! R17 R(15,20) 1.1103 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1155 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0966 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6641 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.6259 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.0352 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0893 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.4933 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.7618 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.5696 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.3772 -DE/DX = 0.0 ! ! A9 A(1,4,13) 108.2739 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.7847 -DE/DX = 0.0 ! ! A11 A(5,4,13) 102.9629 -DE/DX = 0.0 ! ! A12 A(11,4,13) 102.1595 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.1506 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.909 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.582 -DE/DX = 0.0 ! ! A16 A(6,5,10) 114.9628 -DE/DX = 0.0 ! ! A17 A(6,5,22) 100.9607 -DE/DX = 0.0 ! ! A18 A(10,5,22) 90.5811 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.1367 -DE/DX = 0.0 ! ! A20 A(5,6,8) 107.513 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5143 -DE/DX = 0.0 ! ! A22 A(7,6,8) 108.3904 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3416 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.7866 -DE/DX = 0.0 ! ! A25 A(13,14,15) 103.9644 -DE/DX = 0.0 ! ! A26 A(14,15,16) 113.9439 -DE/DX = 0.0 ! ! A27 A(14,15,20) 111.7836 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2653 -DE/DX = 0.0 ! ! A29 A(16,15,20) 107.7356 -DE/DX = 0.0 ! ! A30 A(16,15,21) 107.0964 -DE/DX = 0.0 ! ! A31 A(20,15,21) 104.4591 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.5127 -DE/DX = 0.0 ! ! A33 A(15,16,18) 111.47 -DE/DX = 0.0 ! ! A34 A(15,16,19) 110.4716 -DE/DX = 0.0 ! ! A35 A(17,16,18) 108.1501 -DE/DX = 0.0 ! ! A36 A(17,16,19) 107.8716 -DE/DX = 0.0 ! ! A37 A(18,16,19) 108.2473 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 182.83 -DE/DX = -0.0001 ! ! A39 L(4,13,14,8,-2) 180.6228 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 70.5225 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -61.3678 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -173.4437 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -49.6588 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 178.4509 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 66.375 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -169.0486 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 59.0611 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -53.0148 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -178.4157 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 37.6668 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -62.9809 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -46.2586 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 169.8239 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 69.1762 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 62.6925 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -81.225 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 178.1273 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -84.4866 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) 40.9307 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 157.4068 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 173.148 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -67.8057 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 50.1442 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -42.6085 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 76.4378 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -165.6124 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 53.22 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 172.2663 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -69.7838 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 114.9678 -DE/DX = 0.0 ! ! D32 D(13,14,15,20) -122.5931 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) -6.2292 -DE/DX = 0.0 ! ! D34 D(14,15,16,17) 60.0602 -DE/DX = 0.0 ! ! D35 D(14,15,16,18) -179.6386 -DE/DX = 0.0 ! ! D36 D(14,15,16,19) -59.2423 -DE/DX = 0.0 ! ! D37 D(20,15,16,17) -64.5734 -DE/DX = 0.0 ! ! D38 D(20,15,16,18) 55.7278 -DE/DX = 0.0 ! ! D39 D(20,15,16,19) 176.124 -DE/DX = 0.0 ! ! D40 D(21,15,16,17) -176.4518 -DE/DX = 0.0 ! ! D41 D(21,15,16,18) -56.1506 -DE/DX = 0.0 ! ! D42 D(21,15,16,19) 64.2457 -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 0.102389D+01 0.260248D+01 0.868093D+01 x 0.877309D+00 0.222990D+01 0.743814D+01 y 0.339955D+00 0.864079D+00 0.288226D+01 z -0.403878D+00 -0.102656D+01 -0.342422D+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 0.175004D+03 0.259329D+02 0.288542D+02 aniso 0.119065D+03 0.176437D+02 0.196312D+02 xx 0.131320D+03 0.194596D+02 0.216517D+02 yx 0.421101D+01 0.624008D+00 0.694302D+00 yy 0.158972D+03 0.235572D+02 0.262109D+02 zx 0.923694D+01 0.136877D+01 0.152297D+01 zy 0.419139D+02 0.621100D+01 0.691067D+01 zz 0.234720D+03 0.347819D+02 0.387001D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03403074 0.01154932 -0.07586493 1 1.73418852 -0.64390649 -0.92259377 1 0.38280195 0.61960870 1.85516906 6 -2.04732629 -2.04271744 -0.10239818 6 -1.70345000 -4.15965819 1.55814679 6 -3.60828293 -6.25291002 1.53520012 1 -3.02992355 -7.84015463 2.70857275 1 -5.38000472 -5.49167773 2.29198839 1 -3.97661763 -6.91873460 -0.38052552 1 -0.90767145 -3.73439356 3.39808453 1 -2.53491055 -2.64322598 -2.02123153 1 -0.66869408 1.67183307 -1.12592425 1 -4.03184018 -1.12161289 0.63827735 8 -6.42772524 0.12667178 1.46845275 6 -6.31550998 0.03545504 4.07501424 6 -6.12996548 2.64217560 5.33771356 1 -7.77687562 3.79785773 4.85955190 1 -6.03216041 2.48032001 7.40130818 1 -4.44178405 3.64294455 4.68605044 1 -7.97594086 -0.95351251 4.89152079 1 -4.65794209 -1.09014832 4.73004935 17 1.85471780 -6.28383503 0.46228829 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102389D+01 0.260248D+01 0.868093D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.102389D+01 0.260248D+01 0.868093D+01 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 0.175004D+03 0.259329D+02 0.288542D+02 aniso 0.119065D+03 0.176437D+02 0.196312D+02 xx 0.200412D+03 0.296980D+02 0.330435D+02 yx -0.563050D+02 -0.834354D+01 -0.928344D+01 yy 0.188970D+03 0.280024D+02 0.311569D+02 zx -0.165414D+02 -0.245118D+01 -0.272731D+01 zy 0.928360D+01 0.137569D+01 0.153066D+01 zz 0.135630D+03 0.200983D+02 0.223623D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN \19-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C6H14OCl(-1)\\-1,1\C,-0.041678754,-0.0152838752,- 0.001623625\H,-0.0533013284,-0.0355169414,1.0920241244\H,1.0039786261, -0.0173392464,-0.3225349864\C,-0.7799582836,1.1985417127,-0.5480188404 \C,-0.1694160696,2.4848484606,-0.3667714589\C,-0.8831007335,3.70659373 12,-0.8578867947\H,-0.3775111458,4.6238466491,-0.5616969117\H,-0.90171 68877,3.6598530796,-1.9529335848\H,-1.9159012073,3.7342544064,-0.50803 1724\H,0.9101545672,2.514960568,-0.464730124\H,-1.836996694,1.20669917 87,-0.2630609051\H,-0.4975786453,-0.9403874349,-0.361915499\H,-0.84193 97787,1.0940303744,-1.7642754014\O,-0.9310953855,0.8902064669,-3.24322 19157\C,0.2690369312,1.3805139109,-3.7203975215\C,1.1694800279,0.31196 91864,-4.3578350621\H,0.6647738365,-0.1574570584,-5.2078158889\H,2.112 1844104,0.7428593799,-4.7157967663\H,1.4050540466,-0.4725001636,-3.632 1909076\H,0.1164334391,2.1851986926,-4.4699412792\H,0.8598585592,1.865 2072203,-2.9077888849\Cl,-0.0040539852,2.943372832,1.848525436\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-772.7203279\RMSD=7.722e-09\RMSF=2.121 e-05\ZeroPoint=0.1846063\Thermal=0.1964124\ETot=-772.5239154\HTot=-772 .5229713\GTot=-772.5747467\Dipole=0.8773089,0.3399547,-0.4038783\Dipol eDeriv=0.108044,-0.0294451,-0.0339318,0.0451583,0.1509063,0.0802744,0. 0282587,0.1825901,0.3407288,0.0782483,0.0758142,0.0420952,0.0097966,-0 .0028765,-0.0354172,-0.0116728,0.0953358,-0.1751738,-0.1878775,0.05884 59,0.0716505,-0.0260345,0.0395981,0.023412,0.0860521,0.0048068,0.04325 14,0.046256,-0.387428,-0.6029978,-0.174861,-0.6626153,-1.0591979,-0.25 66206,-0.8908466,-1.7737616,0.3080777,0.2623272,0.5897762,0.1718789,1. 2036195,1.3285767,0.4641312,1.0282161,2.8996351,0.0725175,0.0869411,-0 .0384188,0.0791716,-0.0759398,0.0975998,-0.0974248,0.1709453,-0.177858 7,0.019571,-0.073695,-0.0390418,-0.0480229,-0.1144459,-0.0383634,-0.02 79594,-0.0824692,0.085322,0.1059035,0.0430212,-0.0103378,0.0137234,0.0 538919,0.0030618,-0.0105668,0.0188073,-0.1138313,-0.1062854,0.0396273, 0.0656364,-0.0230086,0.0331137,0.0115472,0.0921829,-0.0210421,0.080116 4,-0.0765113,0.0079947,0.0113002,0.0290687,0.0319693,-0.0038857,-0.025 8363,-0.0509199,-0.1463485,-0.1806058,0.0473187,0.0633632,0.0595611,0. 0092528,0.0411574,0.118296,0.1700938,0.3051288,0.0207217,-0.110103,-0. 0581509,-0.0637175,-0.1735165,-0.0367628,-0.052187,-0.1006801,0.048522 8,0.1203071,0.0292906,0.1447663,-0.0200873,0.1099956,0.2663542,0.14205 16,0.9446966,2.6366569,-1.4718664,-0.1664895,0.3625128,-0.2181919,-0.8 787162,-0.0727651,0.2086735,-0.4960935,-2.485334,1.1363066,0.0503592,- 0.6190144,0.2033239,0.5910382,-0.2114557,-0.3065483,-0.0860693,0.76368 66,0.0338166,0.1908795,0.1437796,0.230346,0.0763655,-0.0473822,0.12221 34,-0.1127719,0.0405267,-0.0103854,-0.0763259,-0.1373867,-0.0126458,-0 .0150786,-0.1237118,-0.0776882,-0.1315664,-0.1413868,-0.209143,-0.0325 706,0.1943972,-0.1417828,-0.0159522,0.0367081,0.1087473,-0.0034435,0.0 008958,0.0483713,0.0403303,-0.0251035,0.0776182,-0.1164724,0.0916709,- 0.0536932,0.1691966,-0.0636089,-0.0271328,0.1005767,0.1076551,-0.00459 3,-0.2805423,0.2800628,0.0567806,0.2073827,-0.3675932,-0.1992526,-0.08 38544,-0.0463772,-0.1247776,-0.1417469,-0.1605894,-0.2075317,-0.215874 8,-0.2435394,-0.6290814,-0.0734151,-0.1861721,-0.0619236,-0.8218483,-0 .4708942,-0.2996581,-0.8002941,-2.5560349\Polar=131.3197266,4.2110124, 158.9715451,9.2369395,41.9139081,234.7201407\Quadrupole=11.1380983,8.3 88456,-19.5265543,-2.2329099,-5.6473876,-13.2883871\PG=C01 [X(C6H14Cl1 O1)]\NImag=1\\0.53466116,0.04115879,0.49997026,-0.01604068,0.02732812, 0.53533543,-0.04755900,-0.00124197,0.00543692,0.04748045,-0.00102019,- 0.04483363,0.00053502,-0.00206936,0.04802403,0.00678150,0.00028690,-0. 30012274,-0.00484297,-0.00320674,0.32870932,-0.27807971,-0.00256507,0. 07324207,0.00019540,-0.00015691,0.00072737,0.30496887,-0.00372812,-0.0 4647537,0.00075955,0.00045431,-0.00083240,-0.00030132,0.00025981,0.049 32785,0.07462812,0.00058462,-0.07021686,0.03109037,0.00107444,-0.00889 245,-0.08050713,-0.00305959,0.07186660,-0.11102999,0.04179381,-0.01939 151,0.00049647,-0.00127676,-0.00094406,-0.01629701,0.02635235,-0.01320 344,0.56436191,0.04250818,-0.14319648,0.04447049,0.00278169,-0.0049046 6,0.00415285,0.00071269,-0.00062097,-0.00063556,0.02176802,0.52388774, -0.01929914,0.03256185,-0.07862628,-0.01602969,0.02658102,-0.01099103, 0.00413268,-0.00795529,0.00295326,-0.03781844,-0.05404217,0.31196160,0 .01050965,0.01372813,0.00143249,-0.00077256,0.00171368,-0.00119028,0.0 0057992,0.00131784,0.00016810,-0.13355267,-0.07357444,0.00878213,0.624 15149,-0.00707910,-0.03603626,-0.01207801,-0.00257156,0.00414958,-0.00 231297,-0.00185917,0.00191665,-0.00012177,-0.06614072,-0.22810509,0.03 148031,0.02165297,0.52319524,0.00899805,0.00865907,-0.00505172,-0.0017 2399,0.00412854,-0.00209866,-0.00055281,-0.00068285,0.00089833,0.00343 397,0.01411455,-0.02048448,-0.01075670,-0.07397268,0.12436793,-0.00150 558,-0.00296983,-0.00118587,-0.00003565,0.00018695,-0.00005783,0.00045 309,0.00000838,-0.00008302,0.01134471,-0.00851618,0.00745830,-0.120943 24,0.05034493,-0.02043949,0.55664483,-0.00316139,-0.00207027,-0.001161 58,0.00006468,-0.00019623,0.00040307,0.00013506,0.00002893,-0.00009351 ,0.01435033,-0.02880649,0.01005834,0.05332672,-0.17258561,0.03115713,0 .03861552,0.53207976,-0.00146920,-0.00066434,0.00185646,-0.00001601,-0 .00055006,0.00025286,-0.00028841,0.00027794,-0.00012854,0.00393817,-0. 00251820,0.00806484,-0.01637907,0.03390519,-0.06613507,-0.01991094,0.0 3774791,0.50852331,0.00067650,0.00062949,-0.00018661,-0.00001977,0.000 04871,-0.00006486,0.00000073,-0.00010449,0.00006139,-0.00102472,0.0020 5177,-0.00126563,0.00855103,0.01463693,0.00627277,-0.11012051,-0.10804 802,-0.03498523,0.11404377,-0.00116686,-0.00061940,-0.00021689,0.00006 685,-0.00018401,0.00013643,0.00009390,0.00002809,-0.00004543,0.0042725 1,-0.00312729,0.00215258,-0.01420552,-0.02259544,-0.00897959,-0.104638 31,-0.23484682,-0.06185939,0.11415564,0.25690486,0.00007136,0.00064078 ,0.00073755,0.00010942,-0.00017903,0.00000785,-0.00001999,0.00003911,- 0.00001497,-0.00194805,0.00064770,-0.00085661,0.00671756,0.01376679,0. 00022833,-0.03490551,-0.06633856,-0.06419169,0.04017223,0.06813762,0.0 6870739,-0.00015385,0.00001386,0.00005674,-0.00001745,-0.00004841,0.00 004218,-0.00003030,0.00001321,-0.00001515,0.00036531,-0.00015129,0.000 14456,-0.00132121,-0.00085391,-0.01476530,-0.04422065,0.00042354,-0.00 530882,-0.00057475,0.00044060,-0.01468201,0.04432730,0.00025354,0.0000 7191,0.00003425,0.00007018,-0.00004070,-0.00007524,0.00004480,-0.00005 043,-0.00000133,-0.00045969,-0.00073491,-0.00293355,-0.00113354,0.0001 1470,0.02502765,0.00081112,-0.04557358,-0.00913581,0.00091180,0.000013 36,-0.02638400,-0.00272408,0.04757991,-0.00016657,0.00036895,0.0004976 0,0.00008410,-0.00018860,0.00008544,0.00000642,0.00001247,-0.00001437, -0.00020843,-0.00129968,-0.00028720,-0.00165010,0.00282854,-0.01490037 ,-0.00230797,-0.01265644,-0.29622684,-0.00007629,-0.00065474,-0.007115 15,0.00516168,0.01122928,0.32623030,0.00038419,-0.00002267,-0.00046717 ,-0.00005413,0.00009327,-0.00001435,0.00005736,-0.00020212,0.00006175, 0.00062897,-0.00117999,-0.00012695,-0.01780789,0.00175464,0.00402828,- 0.28150384,0.00322958,0.08201186,-0.01227658,0.00058663,0.00457763,0.0 0173415,-0.00016988,0.00010378,0.30668397,-0.00011404,0.00002183,0.000 40540,0.00001718,-0.00008828,0.00004575,-0.00021162,0.00002686,-0.0000 2511,-0.00003860,0.00089582,-0.00084604,0.02791657,0.00081618,-0.00969 938,0.00148902,-0.04914718,-0.00127827,-0.02453418,0.00189933,0.010035 27,0.00138196,-0.00085549,-0.00053024,-0.00690964,0.05032445,-0.000125 86,-0.00004181,0.00000968,0.00002232,-0.00002286,-0.00000223,0.0000668 8,0.00000327,-0.00002962,-0.00019138,-0.00098824,-0.00059031,-0.014442 11,0.00213174,0.00133024,0.08485717,-0.00351622,-0.07175698,-0.0093796 8,0.00110957,0.00250648,0.03020272,-0.00056791,-0.00940584,-0.08993884 ,-0.00020608,0.07614367,0.00129296,0.00101449,-0.00018058,0.00007740,- 0.00010787,0.00007436,0.00044807,-0.00076102,0.00029322,-0.01226949,0. 00055444,0.00190749,-0.33278997,-0.00898338,0.02234769,-0.01110686,-0. 00102594,0.00194342,0.00093789,0.00011222,0.00004110,-0.00007865,0.000 20462,-0.00028766,0.00011298,0.00174695,-0.00141798,0.35008950,-0.0011 0694,0.00180566,0.00012182,0.00002568,-0.00008667,0.00006761,0.0008128 1,-0.00016811,-0.00016666,-0.02887712,0.00071997,0.00476730,-0.0076685 3,-0.05484125,0.00308644,0.02589827,0.00112355,-0.00349190,-0.00064476 ,0.00124541,-0.00078569,-0.00025376,0.00054209,0.00036541,0.00277103,- 0.00365586,0.00250345,0.00969226,0.05748677,0.00024858,-0.00077308,-0. 00185818,-0.00002971,0.00035526,-0.00014014,0.00028619,0.00006119,0.00 007339,-0.00760175,-0.00348100,0.00472668,0.03051346,0.00829547,-0.032 34066,-0.01226303,0.00099227,0.00562791,0.00044641,0.00013207,-0.00019 131,0.00122268,-0.00061907,0.00033062,-0.00067473,0.00193137,0.0001955 6,-0.02123816,-0.00244406,0.03899371,-0.01344438,0.00040845,0.00421410 ,0.00042820,-0.00023815,-0.00038249,-0.00032915,0.00253410,-0.00127617 ,-0.27802212,0.00143088,0.06402450,-0.01824067,-0.00223820,0.00485663, 0.00046908,0.00094131,-0.00087361,0.00027885,-0.00002060,-0.00025123,0 .00012776,0.00014109,-0.00016249,0.00085870,-0.00035331,0.00025233,0.0 0006717,-0.00271140,0.00005292,0.30712830,0.02507359,0.00003695,-0.007 73401,-0.00072418,0.00088943,0.00010195,0.00299790,-0.00404274,0.00235 032,0.00460263,-0.05051024,0.00282555,-0.03129816,-0.00072882,0.009114 28,-0.00072238,0.00130809,-0.00040944,0.00030204,0.00014514,-0.0002296 2,-0.00011914,0.00011369,-0.00001530,0.00044669,-0.00021926,-0.0001280 3,-0.00212856,-0.00482201,-0.00117046,-0.00071761,0.05622723,-0.012705 90,0.00024000,0.00176299,-0.00004919,-0.00062062,0.00046484,-0.0015971 8,0.00191009,0.00013601,0.07684074,0.01000414,-0.05108920,-0.00998550, -0.01073774,-0.00728333,0.00000486,-0.00001925,-0.00213794,-0.00023472 ,0.00003348,0.00003421,-0.00013697,0.00069144,-0.00014593,0.00029972,0 .00043414,0.00020661,-0.00144922,-0.00099179,0.00395639,-0.07187771,-0 .00337348,0.05752175,-0.09386331,-0.09384756,-0.03662908,-0.00003754,0 .00188363,0.00029662,-0.01247285,-0.02561215,-0.01108694,0.00728246,0. 01499006,0.00531723,-0.00144122,0.00237335,-0.00091371,0.00056604,0.00 065730,-0.00006716,-0.00010438,0.00020305,-0.00011936,0.00001234,0.000 00209,-0.00002334,0.00001335,-0.00007198,0.00005486,0.00025483,0.00026 651,-0.00008984,0.00059880,-0.00077378,0.00051024,0.09885462,-0.092123 35,-0.22789724,-0.07262134,0.00060240,0.00057532,-0.00071303,-0.000409 59,0.00040791,0.00076903,-0.01211887,-0.02124371,-0.00642188,0.0046448 7,-0.00314203,0.00228675,-0.00103318,-0.00099455,-0.00047573,0.0002255 6,-0.00047230,0.00021996,-0.00003778,0.00001609,0.00003807,0.00005266, 0.00000848,-0.00003536,0.00008708,0.00022060,-0.00009071,0.00036706,0. 00077490,-0.00050259,0.10046136,0.25110532,-0.03728787,-0.07418283,-0. 07615676,-0.01449887,-0.02693064,-0.00968691,0.00385878,0.00941907,0.0 0301910,0.00662717,0.01138273,0.00295722,-0.00157987,0.00236380,-0.000 87044,0.00018747,0.00054453,0.00037375,-0.00007002,0.00019395,-0.00006 383,0.00004731,-0.00008824,-0.00000523,-0.00001245,0.00000795,-0.00001 032,-0.00014469,-0.00015615,0.00001990,0.00005891,-0.00060843,0.000324 91,0.04231006,0.07877638,0.07903591,-0.00179056,0.00094338,-0.01147156 ,-0.00010603,0.00129977,-0.00080962,0.00032905,-0.00052426,-0.00015430 ,-0.03880319,0.00103954,-0.00120947,-0.00473791,-0.00492168,-0.0107194 3,0.00029531,0.00031239,-0.00033054,-0.00029281,0.00025475,0.00013105, 0.00013665,0.00011548,-0.00004280,0.00006870,0.00017302,0.00003039,-0. 00001637,0.00052334,0.00139768,-0.00125057,0.00295245,0.02217683,0.000 48123,-0.00067105,0.00047828,0.06905509,0.00148322,-0.00032364,0.02069 920,0.00259664,-0.00348715,0.00229083,0.00002070,0.00044568,-0.0005391 6,-0.00025973,-0.03902332,-0.00812531,-0.00140889,-0.00711147,-0.01979 773,0.00090976,-0.00046015,0.00132247,-0.00020113,0.00066780,0.0001717 6,0.00015492,-0.00116839,0.00005842,-0.00012924,0.00002709,-0.00014456 ,-0.00010935,0.00060772,0.00110083,-0.00030926,0.00024215,0.00117156,- 0.00027975,0.00031017,0.00001664,0.00219461,0.06599012,-0.00345411,0.0 0382440,-0.01372446,-0.00050861,0.00009805,0.00222029,0.00071134,-0.00 071621,0.00071915,0.02067451,0.03224279,-0.06057299,-0.02079276,-0.052 84829,-0.04116387,-0.00058607,0.00246373,-0.00163011,-0.00074386,0.001 09423,0.00077223,-0.00060239,0.00301810,0.00094993,-0.00042602,0.00062 836,0.00042993,0.00044480,0.00005657,0.00209381,-0.00061183,-0.0016893 5,-0.01259004,0.00080587,-0.00226284,0.00070053,-0.00746049,-0.0048736 2,0.05446958,-0.00052715,0.00059307,0.00035539,0.00011726,-0.00021719, 0.00017845,0.00025110,-0.00002316,0.00009160,0.00711628,0.00289866,0.0 0594596,-0.00314927,-0.00326240,0.00030315,0.00059754,0.00013392,0.000 58971,0.00000344,0.00007012,0.00015633,0.00003447,0.00007925,-0.000158 48,-0.00000137,-0.00001849,-0.00013122,0.00058894,-0.00005183,-0.00060 892,0.00036353,-0.00033378,-0.00205282,-0.00015747,-0.00017387,-0.0001 5313,-0.01888106,-0.00264291,-0.00755788,0.28566760,0.00009904,-0.0005 9947,-0.00091055,-0.00019561,0.00051771,-0.00021122,-0.00008107,0.0000 3085,-0.00007877,-0.00112773,0.00384883,-0.00423815,-0.00005453,0.0007 8486,0.00199392,-0.00058688,-0.00020797,-0.00002023,-0.00002532,-0.000 06568,-0.00034013,0.00045210,0.00042418,-0.00007991,0.00009400,0.00001 409,-0.00001395,0.00021230,-0.00005293,-0.00034565,0.00026754,0.000034 99,-0.00000912,-0.00011717,0.00037794,-0.00009630,-0.00260664,-0.01470 050,0.00324861,0.09510561,0.09995917,0.00188514,-0.00251639,0.00195907 ,-0.00049418,0.00083983,-0.00139043,-0.00064041,0.00035035,-0.00003869 ,-0.01755860,-0.03103880,-0.06973406,0.01481242,0.03166083,0.01681877, -0.00013820,-0.00069765,0.00083958,0.00034854,-0.00079486,-0.00043348, 0.00005975,-0.00095922,-0.00007212,0.00025583,-0.00039149,-0.00018575, -0.00064698,-0.00024758,-0.00072214,0.00157245,0.00030850,0.00305944,- 0.00026835,0.00127124,0.00023706,-0.00630915,0.00173090,0.05011744,-0. 07775954,-0.02729940,0.10884078,0.00084574,-0.00066325,0.00076695,-0.0 0022802,0.00010013,-0.00030252,-0.00036970,0.00018236,-0.00003605,-0.0 0496208,-0.00974032,-0.01969511,0.00878860,0.00949906,0.00145778,-0.00 135610,0.00060506,-0.00086334,0.00008870,-0.00024517,-0.00011879,0.000 16173,0.00037191,0.00107370,0.00005304,-0.00002524,0.00032743,-0.00131 345,-0.00010350,0.00065566,0.00014210,0.00008225,0.00147104,-0.0000584 8,0.00020603,0.00017156,-0.00112643,0.00243299,0.03196508,-0.19154472, -0.05709486,0.03729639,0.42991784,0.00020892,-0.00040731,0.00026823,-0 .00003386,0.00007914,-0.00015978,-0.00008056,0.00009863,0.00003254,-0. 00275931,-0.00473861,-0.01027187,0.00405062,0.00440587,-0.00011185,-0. 00019856,0.00006774,-0.00031206,0.00003519,-0.00009453,-0.00004388,0.0 0019097,-0.00003715,-0.00049198,-0.00003418,-0.00001655,0.00005683,-0. 00068327,-0.00009450,0.00027745,-0.00004535,0.00002301,0.00080162,-0.0 0007348,0.00013071,0.00005106,0.00084220,0.00055999,0.01579269,-0.0460 4102,-0.09438780,0.01363158,0.00508426,0.47739118,-0.00004544,-0.00000 889,0.00006754,-0.00001545,-0.00004792,0.00015473,-0.00014180,0.000050 40,-0.00009693,-0.00066052,-0.00069010,-0.00055792,0.00101578,-0.00031 192,-0.00260724,-0.00023716,0.00059396,-0.00079682,0.00000385,0.000134 05,0.00030602,0.00019101,-0.00080133,0.00095824,-0.00010427,0.00007497 ,0.00021157,-0.00044024,-0.00003771,0.00022596,-0.00021057,0.00001188, 0.00048402,0.00006477,-0.00002602,0.00003279,0.01117989,0.00415453,-0. 01081540,0.04246130,0.02041177,-0.09607038,0.03415678,-0.01887121,0.50 675486,-0.00002855,0.00003658,-0.00007741,-0.00000030,0.00000864,0.000 03941,0.00002390,-0.00002470,0.00000599,0.00113164,0.00110001,0.002406 16,-0.00082737,-0.00111070,-0.00016093,0.00020556,-0.00009574,0.000187 10,-0.00000074,0.00000918,-0.00002024,-0.00014543,0.00005117,-0.000214 21,0.00000693,-0.00000534,-0.00009237,0.00019410,0.00000597,-0.0000038 3,0.00000719,-0.00002690,-0.00034235,0.00001705,-0.00000766,-0.0000173 0,-0.00122324,0.00008765,-0.00392806,-0.03746158,0.01363195,0.02488930 ,-0.08836998,0.03571045,0.01316615,0.51010036,-0.00007214,0.00003090,- 0.00023849,0.00001128,-0.00001169,-0.00001461,0.00006137,0.00001235,0. 00005397,0.00065629,0.00098060,0.00095062,-0.00009268,-0.00100198,-0.0 0095703,0.00003499,-0.00005991,-0.00000718,-0.00000637,0.00002580,0.00 000813,-0.00013869,0.00007126,-0.00005214,-0.00002130,0.00002808,-0.00 000834,0.00000388,-0.00000170,0.00006914,0.00000050,-0.00006284,-0.000 12643,-0.00002465,-0.00006633,0.00001807,-0.00082304,-0.00026932,-0.00 185726,-0.00838837,0.01702098,0.00779567,0.03639825,-0.13571643,-0.029 01415,0.04860366,0.49967604,0.00001749,-0.00001927,0.00007221,0.000005 63,0.00003290,-0.00000117,-0.00001820,-0.00001664,-0.00004329,-0.00011 050,-0.00040384,-0.00019620,-0.00028220,0.00041589,0.00098465,0.000040 75,0.00003723,0.00007114,0.00000715,-0.00003012,-0.00003527,-0.0000041 7,0.00009834,-0.00007263,0.00001977,-0.00002882,-0.00005094,0.00015958 ,0.00000466,-0.00006518,-0.00000252,0.00004131,-0.00004852,0.00001380, 0.00006311,-0.00000134,0.00065763,-0.00040855,0.00075275,0.01794273,-0 .00375992,-0.00504930,0.01389046,-0.02845420,-0.08799280,0.02874107,-0 .03398636,0.53174439,-0.00001084,0.00000173,0.00004058,0.00001106,-0.0 0001400,0.00000214,0.00000476,0.00000251,0.00000195,-0.00019646,-0.000 18833,-0.00025927,0.00005648,0.00013387,0.00004202,-0.00002556,0.00000 621,-0.00001255,-0.00000018,0.00000144,0.00000632,0.00003707,-0.000032 09,0.00003226,0.00000011,0.00000059,0.00001471,-0.00003335,0.00000216, -0.00001252,0.00000065,0.00000406,0.00006717,-0.00000072,0.00000014,0. 00000144,0.00012255,0.00006719,0.00059416,0.00248514,0.00000867,-0.001 71198,0.00714712,0.00844514,0.01583782,-0.10255920,-0.05140381,-0.0940 4659,0.10949041,0.00004973,-0.00003285,0.00003628,-0.00001803,0.000009 02,0.00000467,-0.00002291,-0.00000785,0.00000426,0.00011091,-0.0000188 7,0.00023218,-0.00017856,0.00007604,0.00040941,0.00005541,-0.00001135, 0.00007637,0.00000294,-0.00001514,-0.00002467,-0.00004654,0.00005444,- 0.00006533,0.00001284,-0.00001504,-0.00004094,0.00009577,0.00000545,-0 .00001385,0.00000927,0.00001585,-0.00006409,0.00000821,0.00001898,0.00 000025,-0.00005878,-0.00002227,-0.00018375,-0.00013147,0.00224093,0.00 256614,-0.01263030,-0.01215337,-0.01985912,-0.05050144,-0.08962316,-0. 08133160,0.05436672,0.09747958,-0.00001649,-0.00001732,-0.00001805,0.0 0000725,0.00000349,-0.00000782,0.00002597,-0.00000966,0.00001641,0.000 02702,-0.00005328,0.00013273,-0.00011498,0.00009202,0.00032946,0.00003 702,-0.00000520,0.00006042,0.00000304,-0.00001094,-0.00001627,-0.00002 971,0.00003113,-0.00004017,0.00000949,-0.00001333,-0.00002901,0.000061 66,0.00000841,-0.00000777,0.00001129,0.00000406,-0.00003966,-0.0000015 1,0.00000780,-0.00000064,-0.00005745,0.00005102,0.00002389,0.00060852, 0.00170521,0.00131101,-0.00751191,-0.00617973,-0.01111809,-0.09343562, -0.08107051,-0.19957004,0.10310560,0.09253923,0.21546427,-0.00006076,0 .00006827,-0.00005717,0.00001296,-0.00002190,0.00004018,0.00001606,-0. 00000028,-0.00000171,0.00056538,0.00077366,0.00114829,-0.00029980,-0.0 0092693,-0.00082101,0.00003451,-0.00004264,-0.00003150,-0.00000873,0.0 0003627,0.00003001,-0.00001787,-0.00004925,-0.00002079,-0.00001628,0.0 0002267,0.00001254,-0.00000719,-0.00000120,0.00002597,-0.00002578,-0.0 0002958,-0.00010479,0.00000232,-0.00003605,-0.00000944,-0.00043729,-0. 00000245,-0.00226736,-0.00494769,0.00445055,0.00528242,-0.01212321,-0. 01299618,0.00228648,-0.22876566,-0.08466321,0.06888119,-0.01246813,-0. 00527316,0.00472115,0.25022646,-0.00000199,0.00000258,0.00002329,0.000 00505,0.00000670,-0.00000652,-0.00000430,-0.00000418,-0.00000895,-0.00 015736,-0.00021842,-0.00027987,0.00004426,0.00018895,0.00011155,-0.000 01348,0.00002309,-0.00001093,0.00000125,-0.00000295,0.00000289,0.00002 660,-0.00000933,0.00002199,0.00000128,-0.00000417,0.00000515,-0.000004 78,0.00000136,-0.00000553,-0.00000209,0.00000838,0.00003059,0.00000352 ,0.00001223,-0.00000476,0.00025064,0.00001454,0.00042365,0.00341333,-0 .00221927,-0.00269113,0.01820495,0.01207076,-0.00591548,-0.08544806,-0 .08750990,0.03213620,-0.01038613,-0.00588355,0.00470480,0.09511087,0.0 9091209,0.00002384,-0.00003582,0.00001999,-0.00000035,-0.00000195,-0.0 0000811,0.00000210,0.00000380,0.00000730,-0.00019240,-0.00026904,-0.00 035346,0.00007692,0.00033410,0.00034940,-0.00001387,0.00000409,0.00002 569,0.00000314,-0.00001461,-0.00001619,0.00001503,0.00001749,-0.000001 09,0.00000569,-0.00000844,-0.00000522,0.00000464,0.00000122,-0.0000178 1,0.00000328,0.00000839,0.00003755,-0.00000623,0.00000860,0.00000963,0 .00013169,0.00009704,0.00087760,0.00411314,-0.00315795,-0.00114377,0.0 0843655,0.00911387,-0.00428266,0.06870768,0.03166075,-0.07234999,-0.02 119620,-0.00955477,0.00938622,-0.07775730,-0.03545588,0.07428418,0.000 03077,-0.00004145,-0.00006081,0.00001478,-0.00001247,0.00000409,0.0000 1638,0.00000125,0.00002142,-0.00007666,-0.00008305,-0.00010889,0.00003 456,0.00009621,0.00008271,-0.00001037,0.00000111,-0.00001106,0.0000006 0,-0.00000267,0.00000055,0.00002616,-0.00002343,0.00000248,0.00000023, -0.00000209,0.00000609,-0.00001149,-0.00000071,-0.00000388,0.00000040, -0.00000413,0.00002133,-0.00000910,-0.00000241,0.00001734,0.00003375,0 .00007821,0.00022745,0.00209806,-0.00161977,-0.00065549,-0.00472518,0. 01411145,-0.01277934,-0.05715001,0.03651606,-0.03681989,-0.00365316,0. 01134494,-0.01012387,0.00691275,-0.01932093,0.01866461,0.05756336,0.00 003636,0.00005824,-0.00000841,-0.00002743,0.00001303,-0.00000221,-0.00 006882,0.00000261,-0.00002581,-0.00006310,-0.00010893,-0.00010218,0.00 003291,0.00010116,0.00015677,0.00000619,0.00001581,0.00003532,0.000001 03,-0.00000479,-0.00000997,-0.00003143,0.00003040,0.00000787,0.0000035 3,-0.00000223,-0.00001484,0.00001521,-0.00000482,-0.00000709,-0.000000 88,0.00001786,0.00000806,0.00000561,0.00001337,-0.00000027,0.00009074, 0.00005197,0.00025820,-0.00138562,0.00343623,-0.00135247,0.00414031,-0 .01992155,0.01777752,0.03745972,-0.17218537,0.12135776,-0.00225148,0.0 1019505,-0.00914832,0.00254945,-0.00880307,0.00739798,-0.04312202,0.18 959967,-0.00003857,-0.00004320,-0.00012629,0.00000921,-0.00001894,-0.0 0001085,0.00002425,0.00001112,0.00003332,0.00006683,0.00009925,0.00007 279,0.00004287,-0.00012892,-0.00019623,-0.00000583,-0.00001006,-0.0000 2144,-0.00000095,0.00000422,0.00000481,-0.00000837,0.00000337,0.000010 81,-0.00000448,0.00000675,0.00000560,-0.00002357,-0.00000258,0.0000145 3,-0.00000004,-0.00001071,-0.00000171,-0.00002467,-0.00003131,0.000010 01,-0.00011319,-0.00000408,-0.00035020,-0.00240310,-0.00023869,0.00152 827,0.00409664,-0.01031158,0.00817184,-0.03703247,0.12209585,-0.162167 19,-0.00439142,0.01734003,-0.01671889,-0.00184163,0.00586762,-0.006794 32,0.03978398,-0.13341692,0.17440544,-0.00011679,0.00007682,-0.0001408 8,-0.00000971,0.00002368,0.00000741,0.00003816,-0.00001636,0.00001548, 0.00106899,0.00178911,0.00219538,-0.00082107,-0.00149711,-0.00115309,0 .00010520,-0.00024287,0.00004067,-0.00001530,0.00004134,-0.00000987,-0 .00002379,0.00011454,-0.00023969,-0.00002100,0.00001767,-0.00000157,0. 00010917,0.00001489,0.00002425,-0.00002782,-0.00004876,-0.00028367,-0. 00000026,-0.00003367,-0.00005380,-0.00071654,-0.00192331,-0.00347618,- 0.00525731,-0.02773816,0.03028097,-0.05435643,0.03067378,-0.03150738,- 0.00355881,0.01431345,-0.01246420,0.00077535,-0.00062414,0.00060481,0. 00041860,-0.00077811,-0.00025634,-0.00161451,0.00342505,0.00218055,0.0 6601415,-0.00008162,0.00009917,-0.00014061,-0.00001467,-0.00000061,0.0 0003982,0.00001303,-0.00002500,-0.00000713,0.00091645,0.00150610,0.002 29057,-0.00062305,-0.00136872,-0.00043754,-0.00010537,0.00028559,-0.00 026685,-0.00000952,0.00004756,0.00008717,-0.00005359,0.00001939,0.0003 9334,-0.00001808,0.00002042,0.00004628,0.00005089,-0.00000069,0.000000 48,-0.00002991,-0.00002233,-0.00022169,0.00001338,-0.00002741,-0.00004 797,-0.00017336,-0.00122158,-0.00445380,-0.01851359,-0.00945371,0.0170 5358,0.03659434,-0.14728891,0.09055515,0.00938970,-0.01981199,0.016560 03,-0.00137151,0.00093408,0.00013485,0.00049878,0.00062102,-0.00019843 ,0.00324398,-0.00344842,-0.00207988,-0.02839715,0.17018688,0.00007030, -0.00007848,0.00009154,-0.00000396,0.00001800,-0.00006389,0.00002583,- 0.00003390,0.00000994,-0.00086335,-0.00104702,-0.00081767,-0.00030463, 0.00167403,0.00221458,0.00001015,-0.00004784,0.00021420,0.00001747,-0. 00007725,-0.00006166,0.00015357,-0.00016835,-0.00018445,0.00005888,-0. 00006173,-0.00001779,0.00023594,0.00005519,-0.00015061,0.00006182,0.00 006798,0.00006533,0.00001000,0.00003839,0.00001262,0.00044149,0.001570 72,0.00337868,0.01829203,0.01260418,-0.01064627,-0.03611059,0.09430150 ,-0.13873968,0.00299094,-0.01021204,0.00730870,-0.00025031,0.00067660, 0.00113878,-0.00083973,0.00094805,0.00047439,0.00167799,-0.00272320,0. 00050025,0.02353322,-0.11300201,0.15726244,-0.00006549,-0.00002612,-0. 00022996,-0.00000133,0.00009183,-0.00004559,0.00008240,-0.00003789,0.0 0001292,0.00136883,0.00199879,0.00294045,-0.00125192,-0.00159116,-0.00 010101,0.00006522,0.00008648,0.00011647,-0.00001087,0.00000525,-0.0000 3375,-0.00038560,0.00051383,-0.00012595,-0.00000366,0.00001268,-0.0000 9491,0.00047821,0.00003234,-0.00010087,0.00001059,-0.00005758,-0.00064 065,0.00001359,0.00000993,-0.00002049,-0.00155637,-0.00188786,-0.00677 207,-0.03793185,-0.02308034,-0.00746431,-0.08506958,-0.03573694,-0.074 07832,0.00825857,0.00894862,0.01337502,-0.00117027,0.00341918,0.002062 18,0.00089065,-0.00092917,-0.00073244,0.00052967,-0.00079766,-0.000318 54,-0.00221346,-0.00144136,-0.00914795,0.11767165,-0.00002200,-0.00003 660,0.00008665,-0.00000936,-0.00002350,0.00004586,0.00003808,-0.000065 85,0.00006089,0.00083736,0.00088565,0.00213736,-0.00150679,-0.00038701 ,0.00119395,0.00056387,-0.00052190,0.00040979,-0.00000666,-0.00002578, -0.00006925,0.00031673,-0.00032541,-0.00057318,0.00002203,-0.00004580, -0.00012757,0.00041117,0.00006522,-0.00034101,0.00002007,-0.00003215,- 0.00036598,0.00003868,0.00001704,-0.00002651,-0.00096564,0.00007529,-0 .00392626,-0.02164178,-0.00689752,-0.00242136,-0.03138017,-0.07917555, -0.05835275,-0.00914512,-0.01183613,-0.02214351,0.00264899,-0.00320259 ,-0.00273008,0.00026654,0.00084705,0.00015390,-0.00112475,0.00097538,0 .00082926,0.01033088,0.00866223,0.01605277,0.05009143,0.09107741,-0.00 018662,0.00020379,-0.00010888,0.00009796,-0.00007506,0.00004633,0.0001 2295,-0.00004258,-0.00001815,0.00087875,0.00228840,0.00509598,-0.00320 768,-0.00182189,0.00126853,0.00054509,-0.00046164,0.00075006,-0.000023 48,0.00002543,-0.00011714,0.00016020,-0.00017723,-0.00063134,-0.000003 31,0.00001996,-0.00020071,0.00073548,-0.00002737,-0.00128527,-0.000043 60,-0.00000306,-0.00030207,0.00000998,-0.00005471,-0.00003325,0.001533 92,0.00033061,-0.00503179,-0.00125780,0.00206582,0.01943937,-0.0657384 8,-0.05726125,-0.16533285,-0.00653725,-0.00619643,-0.01258694,0.002254 68,-0.00253332,-0.00010909,0.00044163,0.00028256,-0.00014915,0.0001441 1,-0.00003612,0.00146227,-0.01084023,-0.00696351,-0.02013784,0.0804356 6,0.07033423,0.17826171,-0.00016501,0.00091108,0.00057407,0.00000751,- 0.00026709,0.00046084,0.00011347,-0.00009159,-0.00008840,0.00050345,-0 .00296389,-0.01059051,-0.01471495,0.00254409,0.01028440,0.00004727,-0. 00027261,-0.00827996,-0.00013217,-0.00007063,0.00009524,0.00000660,0.0 0090654,-0.00077963,0.00108207,-0.00049377,-0.00003152,0.00297559,0.00 137449,0.00775343,0.00085916,0.00052293,0.00006873,0.00004870,-0.00000 961,0.00008961,0.00041603,-0.00087202,0.00376447,0.00053611,0.00000631 ,-0.00303600,-0.00154152,-0.00067025,-0.00014333,0.00014556,0.00008590 ,-0.00000401,-0.00001281,0.00000940,0.00000656,0.00009868,-0.00001536, -0.00003319,-0.00001102,-0.00001768,0.00000250,0.00022318,0.00011223,- 0.00005912,0.00029101,0.00021643,0.00047805,0.00922310,-0.00119363,0.0 0043101,0.00034160,0.00021008,0.00042556,-0.00057210,0.00026986,-0.000 03353,-0.00012127,-0.00238169,-0.00736674,-0.02082138,0.00331612,-0.00 784555,0.01319863,-0.00014023,0.00054945,0.00722542,0.00057808,0.00107 678,0.00064762,0.00104416,-0.00025600,0.00128320,-0.00038107,-0.000032 76,0.00000043,-0.00039712,-0.00009527,-0.00392402,0.00054650,0.0006027 3,0.00170767,-0.00010623,-0.00014550,-0.00063233,-0.00024787,-0.001204 72,0.00966200,0.00053151,-0.00010593,-0.00679827,-0.00201908,-0.000794 78,0.00017235,0.00027100,0.00031074,-0.00016461,-0.00004207,-0.0000433 9,-0.00004367,0.00026574,-0.00005390,-0.00010436,-0.00003333,-0.000031 60,0.00003940,0.00047841,0.00028692,-0.00055560,0.00037575,-0.00002952 ,0.00010338,-0.00094490,0.01435600,-0.00188792,0.00368296,0.00360017,0 .00134981,-0.00182414,0.00147477,0.00053310,-0.00008030,-0.00023893,-0 .01179471,-0.02293598,-0.04080770,0.01712415,0.02538547,0.04434186,-0. 00100601,0.00100571,-0.02363479,-0.00030465,-0.00046984,-0.00019130,-0 .00190454,0.00176024,0.00003977,0.00033990,-0.00050100,0.00124538,-0.0 0242031,-0.00268661,-0.01947939,0.00058402,0.00053769,0.00558435,-0.00 016324,-0.00024382,0.00009533,0.00051917,-0.00087352,0.02837304,0.0010 4460,-0.00122957,-0.01866440,-0.00538926,-0.00185797,0.00104319,0.0007 2825,0.00108879,-0.00070302,-0.00012002,-0.00021396,-0.00018769,0.0008 8259,-0.00017930,-0.00035019,-0.00009094,-0.00015168,0.00016718,0.0015 4416,0.00065813,-0.00185159,0.00096409,-0.00022721,-0.00027979,-0.0005 3222,-0.00064407,0.02042373\\0.00000832,0.00001420,0.00001061,0.000026 16,0.00002147,0.00000814,0.00001798,0.00001741,0.00000420,0.00004256,- 0.00006986,0.00001804,-0.00000725,0.00001335,0.00001364,-0.00002660,0. 00000181,-0.00001032,-0.00002463,0.00000409,-0.00002924,-0.00003258,-0 .00002262,-0.00001303,-0.00001621,-0.00000784,-0.00000236,-0.00000832, 0.00002462,-0.00001353,0.00000118,-0.00000431,-0.00001336,0.00002774,0 .00000357,0.00002227,-0.00002558,0.00007142,-0.00000259,0.00001208,-0. 00005476,0.00000812,0.00002334,-0.00002003,-0.00000564,-0.00001600,0.0 0001471,0.00002110,0.00001142,-0.00001624,0.00000548,0.00000586,0.0000 0027,0.00000084,0.00001597,0.00000092,0.00000634,-0.00001825,-0.000021 65,-0.00000822,-0.00001006,0.00001328,-0.00000659,-0.00000712,0.000016 18,-0.00001392\\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 56 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 32.2 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 19:35:45 2025.