Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262097/Gau-443577.inp" -scrdir="/scratch/webmo-1704971/262097/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 443578. 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,calcFC) SCRF=(PCM,Solvent=e thanol) freq ---------------------------------------------------------------------- 1/5=1,10=4,11=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=2,72=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=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) E2 trans Zaitsev TS 2-chlorobutane ethoxide (EtOH) --------------------------------------------------------------- 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 H 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 16 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 15 B20 14 A19 16 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.0941 B2 1.09416 B3 1.52219 B4 1.43361 B5 1.49888 B6 1.08847 B7 1.09604 B8 1.09095 B9 1.08558 B10 1.09432 B11 1.09243 B12 2.22358 B13 4.16469 B14 1.38671 B15 1.11019 B16 1.53536 B17 1.09445 B18 1.09671 B19 1.09447 B20 1.11119 B21 3.4623 A1 107.60981 A2 111.74243 A3 117.53807 A4 119.32022 A5 112.03079 A6 107.72157 A7 111.56828 A8 115.32667 A9 112.48453 A10 108.02299 A11 143.75949 A12 161.24819 A13 95.18677 A14 111.62245 A15 113.67705 A16 110.48973 A17 111.46138 A18 110.56507 A19 111.41812 A20 59.36543 D1 -122.21835 D2 70.31003 D3 -177.42024 D4 172.50139 D5 -68.64289 D6 49.5661 D7 40.36125 D8 -62.17552 D9 115.72 D10 -126.43767 D11 -133.04038 D12 160.86875 D13 119.40887 D14 121.76824 D15 59.67907 D16 -179.96929 D17 -59.67483 D18 -116.85154 D19 -88.10994 Add virtual bond connecting atoms O14 and H13 Dist= 4.07D+00. Add virtual bond connecting atoms Cl22 and C5 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4336 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2376 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4989 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2441 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.091 calculate D2E/DX2 analytically ! ! R14 R(13,14) 2.1558 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3867 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1102 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5354 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1112 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.7424 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.023 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0967 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.4418 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.7482 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.5381 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 112.4845 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 106.9033 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 112.1198 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 102.4571 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 103.6634 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3202 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 115.3267 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 110.257 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.4181 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 101.2521 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 91.0384 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.0308 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 107.7216 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.5683 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 108.1773 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.318 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8685 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 110.548 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 111.6224 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.677 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 111.4181 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.4732 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.8528 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 107.2957 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.4897 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 111.4614 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.5651 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2068 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.8766 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.1213 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,8,-1) 175.5634 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,8,-2) 182.0654 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 70.31 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -62.1755 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -175.3152 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -49.8862 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 177.6282 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 64.4886 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -169.2074 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 58.307 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -54.8326 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -177.4202 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 40.3613 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -60.9439 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -44.7718 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,10) 173.0097 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 71.7045 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 65.772 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,10) -76.4465 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) -177.7517 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) -35.0264 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) 89.6217 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) -154.744 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 172.5014 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -68.6429 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 49.5661 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -44.9555 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 73.9002 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -167.8908 calculate D2E/DX2 analytically ! ! D28 D(22,5,6,7) 51.3954 calculate D2E/DX2 analytically ! ! D29 D(22,5,6,8) 170.2511 calculate D2E/DX2 analytically ! ! D30 D(22,5,6,9) -71.5399 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 129.6559 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -108.5759 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 12.8043 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 59.6791 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -179.9693 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -59.6748 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -176.2753 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -55.9237 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 64.3708 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -63.9737 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.378 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 176.6724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 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 1.094104 3 1 0 1.042884 0.000000 -0.331019 4 6 0 -0.753819 1.196194 -0.563874 5 6 0 -0.154074 2.489384 -0.411571 6 6 0 -0.888634 3.701245 -0.899881 7 1 0 -0.390748 4.624781 -0.610121 8 1 0 -0.915702 3.656344 -1.994671 9 1 0 -1.918378 3.718119 -0.539987 10 1 0 0.920168 2.523969 -0.564199 11 1 0 -1.810813 1.196226 -0.280519 12 1 0 -0.450823 -0.935905 -0.337996 13 1 0 -0.780761 1.057542 -1.793412 14 8 0 -0.913763 0.978507 -3.943627 15 6 0 0.232782 0.413878 -4.481776 16 1 0 -0.009047 -0.398067 -5.199265 17 6 0 1.132061 1.421598 -5.211933 18 1 0 1.455351 2.212414 -4.527896 19 1 0 2.026139 0.937327 -5.622886 20 1 0 0.590005 1.892640 -6.037861 21 1 0 0.851417 -0.073572 -3.697926 22 17 0 0.098256 2.977464 1.764253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094104 0.000000 3 H 1.094158 1.765951 0.000000 4 C 1.522195 2.178993 2.171001 0.000000 5 C 2.527877 2.913388 2.763373 1.433608 0.000000 6 C 3.911352 4.297076 4.213500 2.531078 1.498877 7 H 4.681189 4.944256 4.849928 3.448067 2.157627 8 H 4.264513 4.873181 4.469077 2.850565 2.109047 9 H 4.218550 4.491641 4.757851 2.777926 2.153845 10 H 2.745078 3.157071 2.537687 2.136638 1.085582 11 H 2.188308 2.568966 3.094688 1.094315 2.105758 12 H 1.092429 1.769200 1.762705 2.165334 3.438907 13 H 2.223580 3.172653 2.565672 1.237625 2.086239 14 O 4.164689 5.212597 4.223373 3.390531 3.916031 15 C 4.506862 5.596063 4.249276 4.115260 4.585189 16 H 5.214489 6.305951 4.996482 4.958145 5.592890 17 C 5.519669 6.562667 5.084507 5.021136 5.083088 18 H 5.245443 6.214476 4.762214 4.650442 4.428442 19 H 6.049849 7.078260 5.463445 5.778303 5.858328 20 H 6.354995 7.402372 6.029530 5.679387 5.706566 21 H 3.795389 4.867635 3.373149 3.743176 4.287177 22 Cl 3.462301 3.053530 3.761353 3.052724 2.244126 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 H 1.096045 1.769301 0.000000 9 H 1.090954 1.777810 1.767846 0.000000 10 H 2.184130 2.476695 2.588231 3.079598 0.000000 11 H 2.740282 3.725615 3.129172 2.537487 3.049858 12 H 4.691541 5.567664 4.904022 4.884102 3.728474 13 H 2.792705 3.778555 2.610074 3.153397 2.560183 14 O 4.083910 4.968010 3.311984 4.483245 4.143946 15 C 4.989422 5.754147 4.244796 5.575231 4.502488 16 H 6.005225 6.814318 5.246874 6.503645 5.557479 17 C 5.279563 5.809992 4.420203 6.033760 4.781376 18 H 4.568739 4.957475 3.758198 5.436232 4.011781 19 H 6.200155 6.675812 5.404759 7.009128 5.415803 20 H 5.644136 6.155228 4.661029 6.312763 5.519834 21 H 5.010596 5.757780 4.464981 5.658733 4.070896 22 Cl 2.931794 2.930943 3.952024 3.150381 2.510555 11 12 13 14 15 11 H 0.000000 12 H 2.529596 0.000000 13 H 1.835507 2.490166 0.000000 14 O 3.777626 4.108511 2.155774 0.000000 15 C 4.736973 4.411366 2.944296 1.386714 0.000000 16 H 5.475599 4.910842 3.783407 2.071254 1.110191 17 C 5.747185 5.640798 3.934172 2.447514 1.535360 18 H 5.453502 5.576798 3.716360 2.734337 2.175209 19 H 6.582561 6.129796 4.749527 3.385946 2.189123 20 H 6.276616 6.447671 4.537812 2.735466 2.176177 21 H 4.514258 3.705209 2.751472 2.069565 1.111188 22 Cl 3.316390 4.476091 4.137118 6.131876 6.752996 16 17 18 19 20 16 H 0.000000 17 C 2.147898 0.000000 18 H 3.067541 1.094446 0.000000 19 H 2.470772 1.096712 1.775006 0.000000 20 H 2.511861 1.094469 1.769484 1.774065 0.000000 21 H 1.760600 2.146278 2.505857 2.471307 3.067511 22 Cl 7.739270 7.221955 6.482141 7.902450 7.892506 21 22 21 H 0.000000 22 Cl 6.301703 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 -0.765609 2.108931 -0.079178 2 1 0 -1.809803 2.428892 -0.145115 3 1 0 -0.371983 2.051563 -1.098466 4 6 0 -0.629494 0.772520 0.636751 5 6 0 -1.104073 -0.395951 -0.044926 6 6 0 -1.043170 -1.724506 0.646351 7 1 0 -1.549644 -2.503412 0.079290 8 1 0 0.012645 -2.002787 0.741902 9 1 0 -1.468254 -1.674321 1.649829 10 1 0 -0.888363 -0.433011 -1.108214 11 1 0 -0.978691 0.815384 1.672970 12 1 0 -0.206016 2.887329 0.444608 13 1 0 0.582038 0.544420 0.745723 14 8 0 2.647108 -0.013901 1.012418 15 6 0 3.409397 0.411601 -0.065005 16 1 0 4.310901 0.968475 0.266214 17 6 0 3.881881 -0.730833 -0.975462 18 1 0 3.024481 -1.274220 -1.384618 19 1 0 4.480729 -0.354466 -1.813618 20 1 0 4.493545 -1.442964 -0.412791 21 1 0 2.848341 1.130001 -0.700502 22 17 0 -3.302963 -0.216485 -0.455749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4388016 0.5059157 0.4653239 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 426.4110045169 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= 2.11D-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= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1538 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1268 590. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02480 SCF Done: E(RB3LYP) = -772.711268718 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0036 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 0.63647346D+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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1150692428. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 1.04D-01 1.37D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 5.62D-03 1.43D-02. 63 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 7.59D-05 1.52D-03. 63 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 3.71D-07 7.61D-05. 63 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 7.25D-10 2.51D-06. 50 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 1.08D-12 8.58D-08. 9 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 1.30D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 374 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -101.49831 -18.99584 -10.24693 -10.17612 -10.17096 Alpha occ. eigenvalues -- -10.16341 -10.15801 -10.13001 -9.41155 -7.17357 Alpha occ. eigenvalues -- -7.16789 -7.16774 -0.87588 -0.82989 -0.75339 Alpha occ. eigenvalues -- -0.73471 -0.69355 -0.64889 -0.57405 -0.55101 Alpha occ. eigenvalues -- -0.46566 -0.45054 -0.44348 -0.41987 -0.41587 Alpha occ. eigenvalues -- -0.39397 -0.38478 -0.36128 -0.35446 -0.34935 Alpha occ. eigenvalues -- -0.34726 -0.32922 -0.31363 -0.29617 -0.28277 Alpha occ. eigenvalues -- -0.28108 -0.17506 -0.17214 Alpha virt. eigenvalues -- -0.05819 0.00860 0.02129 0.02441 0.03133 Alpha virt. eigenvalues -- 0.04289 0.04599 0.05302 0.05518 0.06616 Alpha virt. eigenvalues -- 0.07218 0.07960 0.08225 0.08561 0.08934 Alpha virt. eigenvalues -- 0.09594 0.10217 0.10364 0.11128 0.11394 Alpha virt. eigenvalues -- 0.11732 0.12711 0.13824 0.14007 0.15008 Alpha virt. eigenvalues -- 0.16049 0.16719 0.17080 0.17747 0.19082 Alpha virt. eigenvalues -- 0.19391 0.19856 0.20630 0.21186 0.21653 Alpha virt. eigenvalues -- 0.22195 0.23390 0.24835 0.25113 0.25513 Alpha virt. eigenvalues -- 0.26098 0.26664 0.27414 0.27954 0.29209 Alpha virt. eigenvalues -- 0.29901 0.30787 0.31432 0.31779 0.32195 Alpha virt. eigenvalues -- 0.36091 0.37545 0.40264 0.40730 0.41118 Alpha virt. eigenvalues -- 0.42226 0.42502 0.43858 0.45915 0.46156 Alpha virt. eigenvalues -- 0.47356 0.47935 0.48769 0.49881 0.50545 Alpha virt. eigenvalues -- 0.50871 0.51727 0.53051 0.53609 0.54504 Alpha virt. eigenvalues -- 0.55611 0.56448 0.57569 0.58709 0.60351 Alpha virt. eigenvalues -- 0.61075 0.61319 0.61991 0.62925 0.63869 Alpha virt. eigenvalues -- 0.65036 0.65208 0.65958 0.67638 0.68558 Alpha virt. eigenvalues -- 0.69598 0.70204 0.70953 0.71527 0.72946 Alpha virt. eigenvalues -- 0.73828 0.75037 0.76679 0.76949 0.78954 Alpha virt. eigenvalues -- 0.79776 0.82342 0.87405 0.88750 0.89703 Alpha virt. eigenvalues -- 0.90678 0.91272 0.95141 0.96754 0.97795 Alpha virt. eigenvalues -- 0.99413 1.01441 1.03653 1.05188 1.06778 Alpha virt. eigenvalues -- 1.08366 1.09016 1.11287 1.12125 1.16654 Alpha virt. eigenvalues -- 1.17709 1.19921 1.20701 1.24171 1.24887 Alpha virt. eigenvalues -- 1.26732 1.27635 1.28049 1.29392 1.31354 Alpha virt. eigenvalues -- 1.31711 1.33969 1.38638 1.42615 1.43531 Alpha virt. eigenvalues -- 1.44121 1.47272 1.47647 1.48285 1.49150 Alpha virt. eigenvalues -- 1.61763 1.64674 1.66169 1.68340 1.72568 Alpha virt. eigenvalues -- 1.73666 1.74237 1.75379 1.76909 1.79644 Alpha virt. eigenvalues -- 1.80829 1.85485 1.87168 1.88664 1.92204 Alpha virt. eigenvalues -- 1.92637 1.97267 1.99400 2.00722 2.04774 Alpha virt. eigenvalues -- 2.13351 2.17040 2.17988 2.18147 2.20388 Alpha virt. eigenvalues -- 2.22497 2.24685 2.25405 2.26993 2.27683 Alpha virt. eigenvalues -- 2.29606 2.30118 2.33428 2.34957 2.35657 Alpha virt. eigenvalues -- 2.35977 2.37237 2.37927 2.40576 2.41014 Alpha virt. eigenvalues -- 2.41805 2.42297 2.44058 2.46397 2.47340 Alpha virt. eigenvalues -- 2.48798 2.49569 2.50890 2.52390 2.53277 Alpha virt. eigenvalues -- 2.54204 2.55526 2.64738 2.66105 2.68275 Alpha virt. eigenvalues -- 2.69974 2.70519 2.71216 2.73366 2.75243 Alpha virt. eigenvalues -- 2.79658 2.79945 2.82341 2.85122 2.85474 Alpha virt. eigenvalues -- 2.88626 2.94357 3.02118 3.05498 3.19163 Alpha virt. eigenvalues -- 3.20448 3.22000 3.24914 3.25411 3.27093 Alpha virt. eigenvalues -- 3.27581 3.28811 3.30269 3.31454 3.32550 Alpha virt. eigenvalues -- 3.35744 3.38736 3.40644 3.42499 3.44953 Alpha virt. eigenvalues -- 3.45622 3.46263 3.49670 3.50504 3.52247 Alpha virt. eigenvalues -- 3.53575 3.55180 3.56375 3.58297 3.59032 Alpha virt. eigenvalues -- 3.59401 3.61366 3.66790 3.69830 3.73089 Alpha virt. eigenvalues -- 3.82996 3.94988 4.00168 4.07775 4.21338 Alpha virt. eigenvalues -- 4.22011 4.23609 4.24717 4.24812 4.25566 Alpha virt. eigenvalues -- 4.25907 4.42608 4.45593 4.47473 4.70893 Alpha virt. eigenvalues -- 5.18231 5.25509 5.73190 6.92522 6.97722 Alpha virt. eigenvalues -- 7.16184 7.16378 7.36565 9.79984 23.78057 Alpha virt. eigenvalues -- 23.90132 23.93912 23.97362 24.04846 24.07111 Alpha virt. eigenvalues -- 25.92247 26.00896 26.59018 50.03365 215.79304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388103 0.427228 0.433516 -0.160552 0.220683 -0.133467 2 H 0.427228 0.558206 -0.033409 -0.021004 -0.043395 -0.002039 3 H 0.433516 -0.033409 0.561451 -0.058764 -0.011282 0.002461 4 C -0.160552 -0.021004 -0.058764 5.982694 -0.353815 0.235681 5 C 0.220683 -0.043395 -0.011282 -0.353815 5.763588 -0.223699 6 C -0.133467 -0.002039 0.002461 0.235681 -0.223699 5.490984 7 H 0.002670 0.000018 -0.000010 0.011716 -0.010336 0.381571 8 H -0.005249 -0.000022 0.000081 -0.004465 -0.066971 0.433271 9 H 0.001760 0.000101 0.000012 -0.033713 -0.006844 0.420057 10 H -0.006463 0.000340 0.005316 -0.064301 0.440682 -0.020397 11 H -0.027981 -0.005232 0.007112 0.397406 -0.035565 -0.002183 12 H 0.399526 -0.029364 -0.028540 -0.042140 0.022333 0.000882 13 H -0.024577 0.005481 -0.006179 0.397473 -0.039724 -0.030566 14 O -0.021107 -0.000570 -0.001143 0.051673 -0.009013 -0.006287 15 C 0.013506 0.000676 0.001632 -0.062995 0.012455 0.009163 16 H -0.000604 -0.000008 -0.000064 0.004569 -0.000075 -0.000172 17 C -0.006656 -0.000181 -0.000678 0.031182 -0.006028 -0.007621 18 H 0.000468 -0.000003 -0.000051 0.004844 -0.000613 -0.001883 19 H -0.000089 0.000000 0.000002 -0.000074 0.000027 0.000219 20 H -0.000088 0.000000 0.000003 -0.000836 0.000143 0.000082 21 H 0.004791 0.000122 0.001068 -0.020486 0.004653 -0.000125 22 Cl 0.044828 0.007066 -0.001226 -0.004775 -0.147604 0.108904 7 8 9 10 11 12 1 C 0.002670 -0.005249 0.001760 -0.006463 -0.027981 0.399526 2 H 0.000018 -0.000022 0.000101 0.000340 -0.005232 -0.029364 3 H -0.000010 0.000081 0.000012 0.005316 0.007112 -0.028540 4 C 0.011716 -0.004465 -0.033713 -0.064301 0.397406 -0.042140 5 C -0.010336 -0.066971 -0.006844 0.440682 -0.035565 0.022333 6 C 0.381571 0.433271 0.420057 -0.020397 -0.002183 0.000882 7 H 0.535536 -0.022456 -0.028701 -0.006592 -0.000291 0.000006 8 H -0.022456 0.512096 -0.025402 -0.001699 0.000844 0.000010 9 H -0.028701 -0.025402 0.526803 0.005527 0.003211 -0.000022 10 H -0.006592 -0.001699 0.005527 0.539076 0.007760 -0.000262 11 H -0.000291 0.000844 0.003211 0.007760 0.569350 -0.003906 12 H 0.000006 0.000010 -0.000022 -0.000262 -0.003906 0.558018 13 H 0.000319 -0.001570 0.000826 -0.004260 -0.025282 -0.006874 14 O -0.000137 0.006718 -0.000585 -0.001838 -0.002295 0.000366 15 C 0.000385 -0.001945 0.000369 0.003644 0.001495 0.000211 16 H -0.000001 0.000047 -0.000002 -0.000024 -0.000018 -0.000025 17 C -0.000201 0.000641 -0.000080 -0.001100 -0.000354 -0.000220 18 H -0.000019 0.000242 -0.000007 -0.000079 -0.000011 -0.000005 19 H 0.000000 -0.000003 0.000000 -0.000000 0.000001 -0.000000 20 H 0.000001 -0.000035 0.000001 0.000002 0.000001 0.000001 21 H 0.000010 -0.000095 0.000011 0.000270 0.000161 0.000004 22 Cl -0.011243 0.010069 -0.007872 -0.052506 -0.005227 -0.001056 13 14 15 16 17 18 1 C -0.024577 -0.021107 0.013506 -0.000604 -0.006656 0.000468 2 H 0.005481 -0.000570 0.000676 -0.000008 -0.000181 -0.000003 3 H -0.006179 -0.001143 0.001632 -0.000064 -0.000678 -0.000051 4 C 0.397473 0.051673 -0.062995 0.004569 0.031182 0.004844 5 C -0.039724 -0.009013 0.012455 -0.000075 -0.006028 -0.000613 6 C -0.030566 -0.006287 0.009163 -0.000172 -0.007621 -0.001883 7 H 0.000319 -0.000137 0.000385 -0.000001 -0.000201 -0.000019 8 H -0.001570 0.006718 -0.001945 0.000047 0.000641 0.000242 9 H 0.000826 -0.000585 0.000369 -0.000002 -0.000080 -0.000007 10 H -0.004260 -0.001838 0.003644 -0.000024 -0.001100 -0.000079 11 H -0.025282 -0.002295 0.001495 -0.000018 -0.000354 -0.000011 12 H -0.006874 0.000366 0.000211 -0.000025 -0.000220 -0.000005 13 H 0.425310 0.014426 -0.004467 -0.000023 -0.000229 -0.000187 14 O 0.014426 9.023202 0.096519 -0.062789 -0.048087 0.007173 15 C -0.004467 0.096519 5.294390 0.304782 -0.134179 -0.106579 16 H -0.000023 -0.062789 0.304782 0.809637 0.007594 0.013020 17 C -0.000229 -0.048087 -0.134179 0.007594 5.422267 0.467185 18 H -0.000187 0.007173 -0.106579 0.013020 0.467185 0.613737 19 H -0.000009 0.009889 -0.009904 -0.001436 0.372437 -0.035069 20 H 0.000035 -0.006614 -0.014905 -0.015428 0.398834 -0.040696 21 H 0.000513 -0.113774 0.585011 -0.088989 -0.160005 -0.015090 22 Cl 0.010208 -0.001925 0.002851 -0.000014 -0.001534 -0.000093 19 20 21 22 1 C -0.000089 -0.000088 0.004791 0.044828 2 H 0.000000 0.000000 0.000122 0.007066 3 H 0.000002 0.000003 0.001068 -0.001226 4 C -0.000074 -0.000836 -0.020486 -0.004775 5 C 0.000027 0.000143 0.004653 -0.147604 6 C 0.000219 0.000082 -0.000125 0.108904 7 H 0.000000 0.000001 0.000010 -0.011243 8 H -0.000003 -0.000035 -0.000095 0.010069 9 H 0.000000 0.000001 0.000011 -0.007872 10 H -0.000000 0.000002 0.000270 -0.052506 11 H 0.000001 0.000001 0.000161 -0.005227 12 H -0.000000 0.000001 0.000004 -0.001056 13 H -0.000009 0.000035 0.000513 0.010208 14 O 0.009889 -0.006614 -0.113774 -0.001925 15 C -0.009904 -0.014905 0.585011 0.002851 16 H -0.001436 -0.015428 -0.088989 -0.000014 17 C 0.372437 0.398834 -0.160005 -0.001534 18 H -0.035069 -0.040696 -0.015090 -0.000093 19 H 0.612327 -0.034912 -0.001078 0.000011 20 H -0.034912 0.607372 0.010626 0.000003 21 H -0.001078 0.010626 0.760388 0.000353 22 Cl 0.000011 0.000003 0.000353 17.548539 Mulliken charges: 1 1 C -0.550246 2 H 0.135988 3 H 0.128691 4 C -0.289317 5 C 0.490398 6 C -0.654838 7 H 0.147754 8 H 0.165891 9 H 0.144551 10 H 0.156906 11 H 0.121005 12 H 0.131058 13 H 0.289356 14 O -0.933802 15 C 0.007884 16 H 0.030020 17 C -0.332989 18 H 0.093716 19 H 0.087661 20 H 0.096411 21 H 0.031660 22 Cl -0.497759 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154508 4 C 0.121044 5 C 0.647304 6 C -0.196642 14 O -0.933802 15 C 0.069564 17 C -0.055201 22 Cl -0.497759 APT charges: 1 1 C -1.185606 2 H 0.472210 3 H 0.232096 4 C -0.571993 5 C -0.040352 6 C -1.168226 7 H 0.511565 8 H 0.229509 9 H 0.426444 10 H 0.307140 11 H 0.384033 12 H 0.430758 13 H 0.289347 14 O -0.774571 15 C -0.727878 16 H 0.467649 17 C -0.968816 18 H -0.054942 19 H 0.561908 20 H 0.528178 21 H 0.023502 22 Cl -0.371955 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050541 4 C 0.101387 5 C 0.266787 6 C -0.000708 14 O -0.774571 15 C -0.236727 17 C 0.066328 22 Cl -0.371955 Electronic spatial extent (au): = 2469.4954 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8369 Y= 0.0987 Z= -2.8862 Tot= 5.6334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.8431 YY= -63.5758 ZZ= -70.2135 XY= 0.5369 XZ= -14.9598 YZ= -0.1802 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2990 YY= 21.9683 ZZ= 15.3307 XY= 0.5369 XZ= -14.9598 YZ= -0.1802 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.3142 YYY= -3.2809 ZZZ= -4.7478 XYY= -11.6158 XXY= 7.9911 XXZ= -13.1602 XZZ= -23.9077 YZZ= 0.1619 YYZ= 2.1589 XYZ= 0.0693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3327.4770 YYYY= -541.3667 ZZZZ= -281.3391 XXXY= -8.6491 XXXZ= -89.7811 YYYX= 9.6548 YYYZ= 1.7935 ZZZX= -24.6728 ZZZY= -3.7742 XXYY= -569.4722 XXZZ= -568.8372 YYZZ= -138.3648 XXYZ= -9.0448 YYXZ= 2.6223 ZZXY= 6.2351 N-N= 4.264110045169D+02 E-N=-2.685914057301D+03 KE= 7.699293739128D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 228.358 3.319 143.304 18.163 -0.811 145.191 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001921390 -0.002422100 0.002415850 2 1 -0.000591913 0.000758765 -0.001099307 3 1 -0.000726528 0.000382536 0.000075885 4 6 -0.011336651 -0.026764167 -0.042898852 5 6 0.012113572 0.027416580 0.014938772 6 6 -0.000333697 -0.000553884 0.000947255 7 1 0.000307027 -0.000658218 -0.000317136 8 1 0.000226261 -0.000680956 -0.000120426 9 1 0.000232339 -0.000271279 -0.000177587 10 1 -0.000527035 -0.000244608 -0.000855882 11 1 0.001120713 0.000044866 0.000795164 12 1 -0.000273853 0.000943176 0.000220822 13 1 0.000734289 0.009105609 0.036891093 14 8 0.003147631 -0.001469373 0.003425901 15 6 -0.008865810 0.004767267 0.005501846 16 1 0.001236742 -0.001833851 -0.002206415 17 6 0.001297074 -0.001113434 -0.000708605 18 1 0.000072224 0.000218358 0.000173283 19 1 0.000963559 0.000071591 -0.000525426 20 1 -0.000194636 0.000107895 -0.000088088 21 1 0.002741942 -0.001228916 -0.000042230 22 17 -0.003264641 -0.006575857 -0.016345917 ------------------------------------------------------------------- Cartesian Forces: Max 0.042898852 RMS 0.009354955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043113141 RMS 0.005191510 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01153 -0.00269 0.00015 0.00204 0.00219 Eigenvalues --- 0.00261 0.00282 0.00326 0.00547 0.01596 Eigenvalues --- 0.02299 0.02820 0.03218 0.03738 0.04043 Eigenvalues --- 0.04335 0.04355 0.04405 0.04457 0.04525 Eigenvalues --- 0.04638 0.04907 0.06100 0.06248 0.09205 Eigenvalues --- 0.09792 0.09829 0.11583 0.11615 0.11677 Eigenvalues --- 0.11985 0.12225 0.12407 0.13390 0.13637 Eigenvalues --- 0.13864 0.15097 0.15539 0.15727 0.17246 Eigenvalues --- 0.19294 0.22507 0.25783 0.26649 0.27257 Eigenvalues --- 0.29610 0.30143 0.32406 0.32468 0.32736 Eigenvalues --- 0.32899 0.32954 0.33050 0.33377 0.33876 Eigenvalues --- 0.34032 0.34681 0.35119 0.37443 0.39632 Eigenvectors required to have negative eigenvalues: R14 R10 D13 D11 R7 1 0.73351 -0.55298 -0.11913 0.11546 -0.11380 D25 A18 D26 D17 D27 1 -0.10334 0.10332 -0.09305 0.08975 -0.08529 RFO step: Lambda0=7.844231707D-03 Lambda=-2.32807936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.15915492 RMS(Int)= 0.00743177 Iteration 2 RMS(Cart)= 0.01752294 RMS(Int)= 0.00003235 Iteration 3 RMS(Cart)= 0.00001963 RMS(Int)= 0.00002888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06756 -0.00110 0.00000 -0.00075 -0.00075 2.06680 R2 2.06766 -0.00069 0.00000 -0.00045 -0.00045 2.06721 R3 2.87653 0.00107 0.00000 0.00192 0.00192 2.87845 R4 2.06439 -0.00078 0.00000 -0.00053 -0.00053 2.06386 R5 2.70913 0.02003 0.00000 0.01282 0.01282 2.72195 R6 2.06796 -0.00089 0.00000 -0.00015 -0.00015 2.06781 R7 2.33877 -0.04311 0.00000 -0.05961 -0.05961 2.27917 R8 2.83247 -0.00206 0.00000 -0.00295 -0.00295 2.82952 R9 2.05145 -0.00041 0.00000 -0.00075 -0.00075 2.05071 R10 4.24078 -0.01765 0.00000 -0.01288 -0.01288 4.22790 R11 2.05691 -0.00052 0.00000 -0.00041 -0.00041 2.05650 R12 2.07122 0.00014 0.00000 0.00066 0.00066 2.07189 R13 2.06161 -0.00027 0.00000 -0.00035 -0.00035 2.06125 R14 4.07382 -0.00549 0.00000 -0.25898 -0.25898 3.81485 R15 2.62051 -0.00356 0.00000 -0.00254 -0.00254 2.61797 R16 2.09796 0.00250 0.00000 0.00228 0.00228 2.10024 R17 2.90141 0.00132 0.00000 0.00189 0.00189 2.90330 R18 2.09984 0.00203 0.00000 0.00244 0.00244 2.10228 R19 2.06820 0.00028 0.00000 0.00012 0.00012 2.06832 R20 2.07248 0.00094 0.00000 0.00029 0.00029 2.07277 R21 2.06825 0.00023 0.00000 -0.00105 -0.00105 2.06720 A1 1.87815 0.00070 0.00000 0.00044 0.00044 1.87858 A2 1.95027 -0.00122 0.00000 -0.00053 -0.00053 1.94974 A3 1.88536 0.00067 0.00000 0.00104 0.00104 1.88639 A4 1.93900 -0.00017 0.00000 -0.00113 -0.00114 1.93787 A5 1.87521 0.00058 0.00000 0.00096 0.00095 1.87617 A6 1.93292 -0.00044 0.00000 -0.00063 -0.00063 1.93229 A7 2.05143 0.00001 0.00000 -0.00204 -0.00198 2.04944 A8 1.96323 -0.00054 0.00000 0.00160 0.00162 1.96485 A9 1.86581 0.00205 0.00000 0.00689 0.00689 1.87270 A10 1.95686 0.00008 0.00000 -0.00438 -0.00448 1.95238 A11 1.78821 -0.00186 0.00000 -0.00158 -0.00160 1.78662 A12 1.80927 0.00036 0.00000 0.00048 0.00046 1.80973 A13 2.08253 0.00034 0.00000 -0.00153 -0.00157 2.08097 A14 2.01283 0.00052 0.00000 0.00459 0.00457 2.01740 A15 1.92435 -0.00506 0.00000 -0.00933 -0.00932 1.91503 A16 1.99697 -0.00052 0.00000 0.00507 0.00504 2.00201 A17 1.76718 0.00351 0.00000 0.00283 0.00282 1.77000 A18 1.58892 0.00119 0.00000 -0.00533 -0.00532 1.58360 A19 1.95531 -0.00033 0.00000 0.00106 0.00106 1.95637 A20 1.88010 -0.00099 0.00000 -0.00243 -0.00243 1.87767 A21 1.94723 0.00002 0.00000 0.00028 0.00028 1.94752 A22 1.88805 0.00050 0.00000 -0.00100 -0.00100 1.88705 A23 1.90796 0.00048 0.00000 0.00215 0.00215 1.91011 A24 1.88266 0.00034 0.00000 -0.00024 -0.00025 1.88242 A25 1.92943 -0.00093 0.00000 -0.12089 -0.12089 1.80854 A26 1.94818 0.00083 0.00000 0.00141 0.00142 1.94960 A27 1.98404 0.00132 0.00000 0.00702 0.00703 1.99106 A28 1.94461 0.00121 0.00000 0.00126 0.00126 1.94587 A29 1.87576 -0.00184 0.00000 -0.00572 -0.00572 1.87004 A30 1.83003 0.00003 0.00000 -0.00169 -0.00171 1.82832 A31 1.87266 -0.00183 0.00000 -0.00334 -0.00335 1.86931 A32 1.92841 -0.00014 0.00000 0.00243 0.00243 1.93084 A33 1.94537 0.00090 0.00000 -0.00112 -0.00112 1.94424 A34 1.92972 -0.00030 0.00000 -0.00096 -0.00096 1.92877 A35 1.88857 -0.00030 0.00000 -0.00030 -0.00030 1.88827 A36 1.88280 0.00003 0.00000 0.00100 0.00100 1.88381 A37 1.88707 -0.00022 0.00000 -0.00104 -0.00104 1.88603 A38 3.06416 0.00351 0.00000 0.05602 0.05599 3.12015 A39 3.17764 -0.00035 0.00000 -0.02313 -0.02311 3.15453 D1 1.22714 0.00018 0.00000 -0.00187 -0.00189 1.22525 D2 -1.08517 0.00064 0.00000 0.00523 0.00526 -1.07991 D3 -3.05983 -0.00071 0.00000 -0.00014 -0.00015 -3.05998 D4 -0.87068 0.00024 0.00000 -0.00129 -0.00131 -0.87199 D5 3.10020 0.00069 0.00000 0.00581 0.00584 3.10603 D6 1.12554 -0.00066 0.00000 0.00044 0.00043 1.12597 D7 -2.95323 -0.00009 0.00000 -0.00134 -0.00136 -2.95458 D8 1.01765 0.00037 0.00000 0.00576 0.00579 1.02344 D9 -0.95701 -0.00098 0.00000 0.00039 0.00038 -0.95663 D10 -3.09657 0.00056 0.00000 0.00636 0.00635 -3.09021 D11 0.70444 0.00025 0.00000 -0.00791 -0.00792 0.69651 D12 -1.06367 0.00139 0.00000 0.00153 0.00153 -1.06214 D13 -0.78142 -0.00017 0.00000 0.00195 0.00197 -0.77944 D14 3.01959 -0.00048 0.00000 -0.01232 -0.01230 3.00729 D15 1.25148 0.00066 0.00000 -0.00288 -0.00285 1.24863 D16 1.14794 -0.00069 0.00000 -0.00002 -0.00004 1.14789 D17 -1.33424 -0.00100 0.00000 -0.01429 -0.01432 -1.34856 D18 -3.10235 0.00014 0.00000 -0.00485 -0.00486 -3.10722 D19 -0.61133 0.00027 0.00000 0.10144 0.10145 -0.50988 D20 1.56419 0.00024 0.00000 0.09700 0.09683 1.66102 D21 -2.70079 0.00041 0.00000 0.10526 0.10543 -2.59536 D22 3.01072 -0.00113 0.00000 -0.01270 -0.01270 2.99802 D23 -1.19804 -0.00133 0.00000 -0.01485 -0.01485 -1.21290 D24 0.86509 -0.00152 0.00000 -0.01649 -0.01649 0.84860 D25 -0.78462 -0.00045 0.00000 0.00131 0.00131 -0.78331 D26 1.28980 -0.00066 0.00000 -0.00084 -0.00084 1.28897 D27 -2.93025 -0.00085 0.00000 -0.00248 -0.00248 -2.93273 D28 0.89702 0.00244 0.00000 -0.00207 -0.00207 0.89495 D29 2.97144 0.00223 0.00000 -0.00422 -0.00422 2.96723 D30 -1.24861 0.00204 0.00000 -0.00586 -0.00586 -1.25447 D31 2.26292 0.00064 0.00000 -0.02926 -0.02927 2.23365 D32 -1.89501 -0.00018 0.00000 -0.03054 -0.03054 -1.92554 D33 0.22348 -0.00070 0.00000 -0.02886 -0.02885 0.19463 D34 1.04160 0.00005 0.00000 -0.00148 -0.00148 1.04012 D35 -3.14106 0.00017 0.00000 -0.00097 -0.00097 3.14116 D36 -1.04152 0.00029 0.00000 -0.00367 -0.00367 -1.04519 D37 -3.07659 0.00064 0.00000 0.00084 0.00083 -3.07576 D38 -0.97605 0.00077 0.00000 0.00135 0.00134 -0.97471 D39 1.12348 0.00089 0.00000 -0.00135 -0.00136 1.12212 D40 -1.11655 -0.00104 0.00000 -0.00532 -0.00531 -1.12186 D41 0.98398 -0.00092 0.00000 -0.00481 -0.00480 0.97918 D42 3.08352 -0.00080 0.00000 -0.00751 -0.00750 3.07601 Item Value Threshold Converged? Maximum Force 0.043113 0.000450 NO RMS Force 0.005192 0.000300 NO Maximum Displacement 0.528275 0.001800 NO RMS Displacement 0.171183 0.001200 NO Predicted change in Energy=-4.765851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078073 0.011007 -0.230847 2 1 0 0.131444 -0.049013 0.859905 3 1 0 1.102784 0.060399 -0.610570 4 6 0 -0.733657 1.215395 -0.689880 5 6 0 -0.156726 2.519823 -0.489007 6 6 0 -0.947492 3.734716 -0.864081 7 1 0 -0.466867 4.653751 -0.534424 8 1 0 -1.017239 3.759789 -1.957967 9 1 0 -1.961813 3.692196 -0.465185 10 1 0 0.908865 2.595465 -0.679856 11 1 0 -1.774042 1.173768 -0.353396 12 1 0 -0.364591 -0.916605 -0.600136 13 1 0 -0.819516 1.153176 -1.891292 14 8 0 -0.992498 1.090260 -3.901613 15 6 0 0.159012 0.435850 -4.307846 16 1 0 -0.069688 -0.420204 -4.978725 17 6 0 1.163222 1.334145 -5.046111 18 1 0 1.480262 2.164333 -4.407186 19 1 0 2.056434 0.772970 -5.346717 20 1 0 0.709106 1.756871 -5.947072 21 1 0 0.696850 -0.016028 -3.445209 22 17 0 0.180578 2.868025 1.695150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093705 0.000000 3 H 1.093920 1.765720 0.000000 4 C 1.523210 2.179211 2.170903 0.000000 5 C 2.532970 2.915738 2.765848 1.440393 0.000000 6 C 3.913921 4.295677 4.215271 2.534374 1.497316 7 H 4.684463 4.941470 4.854739 3.452193 2.156826 8 H 4.270365 4.875126 4.471629 2.856993 2.106144 9 H 4.215116 4.487119 4.754244 2.773697 2.152524 10 H 2.751590 3.157295 2.543416 2.145361 1.085187 11 H 2.190288 2.568690 3.095457 1.094237 2.108545 12 H 1.092149 1.769317 1.762905 2.165568 3.444502 13 H 2.206195 3.149392 2.555317 1.206083 2.067225 14 O 3.973089 5.023270 4.035069 3.224576 3.793157 15 C 4.099873 5.190520 3.834256 3.807128 4.361899 16 H 4.769709 5.853873 4.548235 4.637912 5.367392 17 C 5.110284 6.152943 4.615203 4.752789 4.890326 18 H 4.903545 5.870303 4.356986 4.429480 4.261248 19 H 5.537745 6.550068 4.883471 5.446694 5.616664 20 H 6.010115 7.066106 5.613489 5.478397 5.578731 21 H 3.273491 4.342209 2.864577 3.339849 3.987263 22 Cl 3.447104 3.034660 3.748276 3.042265 2.237311 6 7 8 9 10 6 C 0.000000 7 H 1.088256 0.000000 8 H 1.096394 1.768772 0.000000 9 H 1.090767 1.778833 1.767820 0.000000 10 H 2.185839 2.479986 2.588261 3.080535 0.000000 11 H 2.739058 3.721796 3.136065 2.527891 3.053815 12 H 4.695128 5.571682 4.913076 4.879587 3.736667 13 H 2.781347 3.770873 2.614952 3.128138 2.556380 14 O 4.027626 4.930793 3.302235 4.417994 4.032436 15 C 4.895547 5.693955 4.237224 5.465137 4.288185 16 H 5.913052 6.756817 5.243583 6.392496 5.341545 17 C 5.263765 5.833720 4.491635 6.025871 4.551902 18 H 4.573148 4.998680 3.844693 5.451753 3.795440 19 H 6.155447 6.677250 5.463714 6.964017 5.139844 20 H 5.700262 6.250727 4.785907 6.397685 5.337295 21 H 4.840885 5.624389 4.405313 5.449767 3.809466 22 Cl 2.928029 2.928993 3.946552 3.152165 2.499068 11 12 13 14 15 11 H 0.000000 12 H 2.533197 0.000000 13 H 1.810157 2.481539 0.000000 14 O 3.634230 3.914272 2.018730 0.000000 15 C 4.463059 3.981257 2.704035 1.385371 0.000000 16 H 5.180659 4.416495 3.545420 2.072015 1.111400 17 C 5.538484 5.212176 3.730533 2.452851 1.536361 18 H 5.291968 5.233478 3.555438 2.742951 2.177895 19 H 6.306063 5.589817 4.511718 3.388950 2.189318 20 H 6.147784 6.073717 4.376127 2.742942 2.175952 21 H 4.132823 3.167355 2.465981 2.070283 1.112477 22 Cl 3.299634 4.459705 4.099203 5.988348 6.477028 16 17 18 19 20 16 H 0.000000 17 C 2.145308 0.000000 18 H 3.067382 1.094510 0.000000 19 H 2.465660 1.096863 1.774988 0.000000 20 H 2.506766 1.093916 1.769733 1.773071 0.000000 21 H 1.761422 2.145543 2.508607 2.467128 3.066373 22 Cl 7.444171 6.983049 6.278763 7.582610 7.740644 21 22 21 H 0.000000 22 Cl 5.916721 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 -0.532860 2.037974 0.072316 2 1 0 -1.548278 2.439282 0.008526 3 1 0 -0.122429 2.012153 -0.941360 4 6 0 -0.513156 0.652750 0.705508 5 6 0 -1.063912 -0.435094 -0.061301 6 6 0 -1.125900 -1.801392 0.548077 7 1 0 -1.688134 -2.499601 -0.068930 8 1 0 -0.097921 -2.172984 0.633280 9 1 0 -1.555992 -1.774703 1.550116 10 1 0 -0.838447 -0.421649 -1.122723 11 1 0 -0.885822 0.655764 1.734325 12 1 0 0.072042 2.737108 0.653774 13 1 0 0.642540 0.327868 0.821494 14 8 0 2.562014 -0.258484 1.038477 15 6 0 3.219308 0.387065 0.003835 16 1 0 4.102663 0.954351 0.368639 17 6 0 3.711578 -0.551553 -1.108403 18 1 0 2.872010 -1.092469 -1.556162 19 1 0 4.223905 0.004092 -1.903317 20 1 0 4.411241 -1.289573 -0.705353 21 1 0 2.570196 1.151954 -0.477001 22 17 0 -3.224943 -0.041307 -0.486077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4529739 0.5392068 0.4993253 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 432.4940107520 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.07D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998433 -0.054690 -0.001115 0.011819 Ang= -6.42 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= 9904467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1559 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1296 370. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -772.715590001 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0036 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 0.001581084 -0.001467205 0.002298549 2 1 -0.000590285 0.000505821 -0.000652641 3 1 -0.000654506 0.000200934 0.000091562 4 6 -0.009181101 -0.018193593 -0.034099794 5 6 0.009404302 0.020220687 0.017711704 6 6 -0.000159730 -0.000506634 -0.000220384 7 1 0.000295678 -0.000432235 -0.000273486 8 1 0.000039032 -0.000489713 0.000083224 9 1 0.000206207 -0.000144337 -0.000068363 10 1 -0.000586742 -0.000370961 -0.001854965 11 1 0.001044911 -0.000018395 0.001356894 12 1 -0.000240545 0.000670998 0.000163943 13 1 0.001748775 0.005274936 0.025821115 14 8 0.003580549 -0.001567483 0.003205826 15 6 -0.007137149 0.003621251 0.003468591 16 1 0.001081149 -0.001616239 -0.001344985 17 6 0.000732956 -0.000817941 -0.000154850 18 1 -0.000131876 0.000217732 0.000224001 19 1 0.000761312 -0.000034771 -0.000296187 20 1 -0.000365284 0.000425500 -0.000489621 21 1 0.002046483 -0.000885388 -0.000172440 22 17 -0.003475218 -0.004592965 -0.014797691 ------------------------------------------------------------------- Cartesian Forces: Max 0.034099794 RMS 0.007254573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030556826 RMS 0.003849992 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 --- -0.01199 -0.00018 0.00043 0.00155 0.00212 Eigenvalues --- 0.00276 0.00283 0.00547 0.00751 0.01628 Eigenvalues --- 0.02313 0.02821 0.03219 0.03738 0.04043 Eigenvalues --- 0.04336 0.04362 0.04407 0.04457 0.04525 Eigenvalues --- 0.04639 0.04911 0.06100 0.06250 0.09207 Eigenvalues --- 0.09792 0.09849 0.11583 0.11616 0.11687 Eigenvalues --- 0.11985 0.12229 0.12408 0.13413 0.13722 Eigenvalues --- 0.13963 0.15130 0.15538 0.15729 0.17271 Eigenvalues --- 0.19293 0.22613 0.25787 0.26660 0.27260 Eigenvalues --- 0.29611 0.30143 0.32412 0.32472 0.32737 Eigenvalues --- 0.32899 0.32955 0.33050 0.33391 0.33877 Eigenvalues --- 0.34032 0.34681 0.35119 0.37470 0.39631 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 0.73986 -0.54056 -0.12026 -0.11808 0.10973 D25 A18 D26 D27 D17 1 -0.10326 0.10125 -0.09332 -0.08628 0.08581 RFO step: Lambda0=6.100019327D-03 Lambda=-1.72189710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.11116678 RMS(Int)= 0.01045342 Iteration 2 RMS(Cart)= 0.01978294 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00005500 RMS(Int)= 0.00001349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06680 -0.00070 0.00000 -0.00032 -0.00032 2.06648 R2 2.06721 -0.00064 0.00000 -0.00051 -0.00051 2.06669 R3 2.87845 0.00068 0.00000 0.00116 0.00116 2.87960 R4 2.06386 -0.00053 0.00000 0.00003 0.00003 2.06389 R5 2.72195 0.01479 0.00000 0.01227 0.01227 2.73422 R6 2.06781 -0.00057 0.00000 0.00027 0.00027 2.06808 R7 2.27917 -0.03056 0.00000 -0.04344 -0.04344 2.23573 R8 2.82952 -0.00134 0.00000 -0.00003 -0.00003 2.82949 R9 2.05071 -0.00027 0.00000 -0.00021 -0.00021 2.05050 R10 4.22790 -0.01569 0.00000 -0.04773 -0.04773 4.18018 R11 2.05650 -0.00031 0.00000 0.00003 0.00003 2.05653 R12 2.07189 -0.00009 0.00000 -0.00018 -0.00018 2.07171 R13 2.06125 -0.00022 0.00000 -0.00024 -0.00024 2.06101 R14 3.81485 -0.00446 0.00000 -0.28923 -0.28923 3.52562 R15 2.61797 -0.00328 0.00000 -0.00655 -0.00655 2.61142 R16 2.10024 0.00184 0.00000 0.00251 0.00251 2.10275 R17 2.90330 0.00085 0.00000 0.00192 0.00192 2.90522 R18 2.10228 0.00122 0.00000 0.00191 0.00191 2.10419 R19 2.06832 0.00025 0.00000 0.00026 0.00026 2.06858 R20 2.07277 0.00072 0.00000 0.00065 0.00065 2.07342 R21 2.06720 0.00072 0.00000 0.00177 0.00177 2.06897 A1 1.87858 0.00056 0.00000 0.00100 0.00100 1.87958 A2 1.94974 -0.00090 0.00000 -0.00061 -0.00061 1.94913 A3 1.88639 0.00050 0.00000 0.00014 0.00013 1.88653 A4 1.93787 -0.00004 0.00000 0.00072 0.00072 1.93858 A5 1.87617 0.00042 0.00000 0.00073 0.00073 1.87690 A6 1.93229 -0.00045 0.00000 -0.00186 -0.00186 1.93044 A7 2.04944 -0.00046 0.00000 -0.00341 -0.00339 2.04606 A8 1.96485 -0.00056 0.00000 -0.00338 -0.00344 1.96141 A9 1.87270 0.00175 0.00000 0.00725 0.00725 1.87995 A10 1.95238 0.00013 0.00000 -0.00236 -0.00239 1.95000 A11 1.78662 -0.00097 0.00000 -0.00027 -0.00026 1.78636 A12 1.80973 0.00032 0.00000 0.00447 0.00448 1.81421 A13 2.08097 0.00044 0.00000 -0.00293 -0.00293 2.07803 A14 2.01740 -0.00000 0.00000 -0.00153 -0.00153 2.01586 A15 1.91503 -0.00373 0.00000 -0.00269 -0.00269 1.91234 A16 2.00201 -0.00050 0.00000 0.00216 0.00215 2.00416 A17 1.77000 0.00260 0.00000 0.00477 0.00476 1.77476 A18 1.58360 0.00132 0.00000 0.00231 0.00230 1.58589 A19 1.95637 -0.00033 0.00000 0.00002 0.00002 1.95639 A20 1.87767 -0.00059 0.00000 -0.00043 -0.00044 1.87723 A21 1.94752 0.00002 0.00000 -0.00065 -0.00065 1.94687 A22 1.88705 0.00036 0.00000 0.00137 0.00137 1.88843 A23 1.91011 0.00036 0.00000 0.00107 0.00107 1.91117 A24 1.88242 0.00020 0.00000 -0.00141 -0.00141 1.88101 A25 1.80854 0.00093 0.00000 0.01584 0.01584 1.82438 A26 1.94960 0.00118 0.00000 0.00485 0.00485 1.95445 A27 1.99106 -0.00061 0.00000 -0.00569 -0.00569 1.98538 A28 1.94587 0.00154 0.00000 0.00523 0.00522 1.95110 A29 1.87004 -0.00096 0.00000 -0.00064 -0.00063 1.86940 A30 1.82832 -0.00018 0.00000 -0.00206 -0.00207 1.82625 A31 1.86931 -0.00110 0.00000 -0.00182 -0.00182 1.86750 A32 1.93084 -0.00039 0.00000 -0.00391 -0.00391 1.92693 A33 1.94424 0.00066 0.00000 0.00334 0.00334 1.94759 A34 1.92877 -0.00008 0.00000 0.00040 0.00040 1.92916 A35 1.88827 -0.00009 0.00000 0.00177 0.00177 1.89004 A36 1.88381 0.00002 0.00000 -0.00208 -0.00209 1.88172 A37 1.88603 -0.00013 0.00000 0.00043 0.00043 1.88646 A38 3.12015 0.00323 0.00000 0.02713 0.02715 3.14729 A39 3.15453 0.00065 0.00000 0.00599 0.00601 3.16055 D1 1.22525 -0.00010 0.00000 -0.00183 -0.00183 1.22342 D2 -1.07991 0.00078 0.00000 0.00889 0.00888 -1.07103 D3 -3.05998 -0.00034 0.00000 0.00102 0.00103 -3.05895 D4 -0.87199 -0.00018 0.00000 -0.00318 -0.00317 -0.87516 D5 3.10603 0.00070 0.00000 0.00755 0.00754 3.11357 D6 1.12597 -0.00042 0.00000 -0.00033 -0.00032 1.12565 D7 -2.95458 -0.00038 0.00000 -0.00335 -0.00334 -2.95793 D8 1.02344 0.00050 0.00000 0.00738 0.00737 1.03081 D9 -0.95663 -0.00063 0.00000 -0.00050 -0.00048 -0.95712 D10 -3.09021 0.00054 0.00000 0.01112 0.01113 -3.07909 D11 0.69651 0.00082 0.00000 0.01390 0.01390 0.71042 D12 -1.06214 0.00131 0.00000 0.01333 0.01334 -1.04880 D13 -0.77944 -0.00064 0.00000 0.00001 0.00001 -0.77943 D14 3.00729 -0.00036 0.00000 0.00279 0.00279 3.01008 D15 1.24863 0.00013 0.00000 0.00222 0.00222 1.25086 D16 1.14789 -0.00072 0.00000 0.00408 0.00408 1.15198 D17 -1.34856 -0.00044 0.00000 0.00686 0.00686 -1.34171 D18 -3.10722 0.00005 0.00000 0.00629 0.00629 -3.10092 D19 -0.50988 -0.00030 0.00000 -0.13940 -0.13932 -0.64920 D20 1.66102 -0.00021 0.00000 -0.13726 -0.13731 1.52372 D21 -2.59536 0.00026 0.00000 -0.13327 -0.13331 -2.72867 D22 2.99802 -0.00056 0.00000 0.01325 0.01325 3.01126 D23 -1.21290 -0.00069 0.00000 0.01467 0.01467 -1.19823 D24 0.84860 -0.00080 0.00000 0.01232 0.01232 0.86092 D25 -0.78331 -0.00067 0.00000 0.00922 0.00921 -0.77410 D26 1.28897 -0.00080 0.00000 0.01064 0.01063 1.29960 D27 -2.93273 -0.00091 0.00000 0.00829 0.00828 -2.92444 D28 0.89495 0.00196 0.00000 0.01468 0.01468 0.90963 D29 2.96723 0.00183 0.00000 0.01610 0.01610 2.98333 D30 -1.25447 0.00172 0.00000 0.01375 0.01375 -1.24071 D31 2.23365 0.00057 0.00000 -0.04353 -0.04352 2.19014 D32 -1.92554 -0.00024 0.00000 -0.04487 -0.04487 -1.97041 D33 0.19463 -0.00096 0.00000 -0.04745 -0.04746 0.14716 D34 1.04012 0.00000 0.00000 -0.01399 -0.01399 1.02613 D35 3.14116 0.00007 0.00000 -0.01216 -0.01216 3.12900 D36 -1.04519 0.00028 0.00000 -0.00914 -0.00914 -1.05433 D37 -3.07576 0.00039 0.00000 -0.01207 -0.01206 -3.08782 D38 -0.97471 0.00046 0.00000 -0.01024 -0.01024 -0.98496 D39 1.12212 0.00067 0.00000 -0.00722 -0.00722 1.11490 D40 -1.12186 -0.00075 0.00000 -0.01554 -0.01554 -1.13740 D41 0.97918 -0.00068 0.00000 -0.01371 -0.01372 0.96546 D42 3.07601 -0.00047 0.00000 -0.01069 -0.01070 3.06532 Item Value Threshold Converged? Maximum Force 0.030557 0.000450 NO RMS Force 0.003850 0.000300 NO Maximum Displacement 0.354505 0.001800 NO RMS Displacement 0.120487 0.001200 NO Predicted change in Energy=-3.689172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013243 -0.030939 -0.244670 2 1 0 0.049985 -0.072651 0.847449 3 1 0 1.043379 -0.024858 -0.611887 4 6 0 -0.750733 1.192639 -0.735820 5 6 0 -0.126196 2.483749 -0.544850 6 6 0 -0.875082 3.719252 -0.938061 7 1 0 -0.359631 4.626292 -0.628352 8 1 0 -0.951834 3.725471 -2.031653 9 1 0 -1.887802 3.719681 -0.533230 10 1 0 0.941705 2.518661 -0.733948 11 1 0 -1.793460 1.193891 -0.403570 12 1 0 -0.458632 -0.948256 -0.603401 13 1 0 -0.827036 1.120259 -1.914232 14 8 0 -0.982060 0.993956 -3.769162 15 6 0 0.221025 0.453452 -4.181598 16 1 0 0.077085 -0.463428 -4.795415 17 6 0 1.083327 1.420758 -5.008815 18 1 0 1.304782 2.323861 -4.431219 19 1 0 2.033884 0.960566 -5.306345 20 1 0 0.554191 1.725687 -5.917514 21 1 0 0.841681 0.120192 -3.319284 22 17 0 0.210680 2.831853 1.613512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093533 0.000000 3 H 1.093647 1.766006 0.000000 4 C 1.523821 2.179185 2.171749 0.000000 5 C 2.536377 2.916285 2.768666 1.446887 0.000000 6 C 3.915845 4.292124 4.219626 2.537743 1.497301 7 H 4.687862 4.942251 4.858180 3.457526 2.156839 8 H 4.270281 4.870175 4.479016 2.852169 2.105738 9 H 4.214782 4.476949 4.756005 2.778472 2.151956 10 H 2.757153 3.163998 2.548475 2.150043 1.085076 11 H 2.188523 2.562707 3.094576 1.094382 2.112691 12 H 1.092165 1.769277 1.763171 2.164783 3.448565 13 H 2.195168 3.133541 2.550656 1.183096 2.055599 14 O 3.803036 4.849316 3.887000 3.048631 3.653515 15 C 3.972053 5.059383 3.694304 3.655694 4.179546 16 H 4.571696 5.656444 4.316013 4.461855 5.176338 17 C 5.094072 6.131386 4.628647 4.655566 4.745511 18 H 4.973967 5.931452 4.491337 4.377303 4.144530 19 H 5.539551 6.547716 4.897969 5.357019 5.445904 20 H 5.963181 7.018047 5.608333 5.370003 5.468373 21 H 3.187852 4.245661 2.718772 3.218729 3.771031 22 Cl 3.418684 3.008125 3.715721 3.021704 2.212055 6 7 8 9 10 6 C 0.000000 7 H 1.088270 0.000000 8 H 1.096300 1.769587 0.000000 9 H 1.090638 1.779410 1.766732 0.000000 10 H 2.187188 2.479261 2.593437 3.080397 0.000000 11 H 2.739808 3.726630 3.125362 2.530875 3.057007 12 H 4.697984 5.575483 4.911912 4.882323 3.741323 13 H 2.776685 3.763538 2.610841 3.128799 2.545003 14 O 3.931134 4.842104 3.237441 4.326800 3.903603 15 C 4.731536 5.511380 4.087049 5.331603 4.082983 16 H 5.768935 6.592449 5.122883 6.286923 5.112331 17 C 5.068478 5.616585 4.279844 5.843244 4.415872 18 H 4.347537 4.746921 3.579769 5.228310 3.720159 19 H 5.929110 6.407034 5.223296 6.765720 4.952508 20 H 5.550863 6.101132 4.622463 6.239380 5.258168 21 H 4.644430 5.384162 4.227615 5.307400 3.527977 22 Cl 2.911508 2.927665 3.929023 3.130554 2.478519 11 12 13 14 15 11 H 0.000000 12 H 2.531894 0.000000 13 H 1.794853 2.476440 0.000000 14 O 3.467788 3.750761 1.865677 0.000000 15 C 4.345100 3.902590 2.585346 1.381905 0.000000 16 H 5.053112 4.253826 3.409797 2.073391 1.112726 17 C 5.434671 5.234265 3.649140 2.446369 1.537378 18 H 5.205563 5.335594 3.511200 2.727015 2.176067 19 H 6.224163 5.654549 4.440360 3.385257 2.192870 20 H 6.016465 6.034533 4.277920 2.740605 2.177840 21 H 4.074087 3.195062 2.399775 2.071686 1.113490 22 Cl 3.281481 4.433046 4.056030 5.811512 6.264199 16 17 18 19 20 16 H 0.000000 17 C 2.146676 0.000000 18 H 3.067386 1.094647 0.000000 19 H 2.473433 1.097206 1.776516 0.000000 20 H 2.505786 1.094852 1.769257 1.774381 0.000000 21 H 1.761868 2.145781 2.511377 2.464952 3.067746 22 Cl 7.207708 6.826998 6.163918 7.396635 7.619577 21 22 21 H 0.000000 22 Cl 5.664251 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 -0.531241 2.052308 -0.002558 2 1 0 -1.556368 2.425835 -0.076079 3 1 0 -0.123773 1.998088 -1.016015 4 6 0 -0.475347 0.693004 0.683881 5 6 0 -1.008731 -0.438383 -0.043406 6 6 0 -1.048791 -1.778363 0.623498 7 1 0 -1.586199 -2.515194 0.029694 8 1 0 -0.013919 -2.121039 0.739634 9 1 0 -1.493015 -1.717844 1.617728 10 1 0 -0.777318 -0.463619 -1.103217 11 1 0 -0.852455 0.728864 1.710612 12 1 0 0.058451 2.786692 0.550404 13 1 0 0.663910 0.399333 0.808645 14 8 0 2.458899 -0.053308 1.040765 15 6 0 3.083587 0.409031 -0.101893 16 1 0 3.935007 1.085621 0.133627 17 6 0 3.630614 -0.709090 -1.004168 18 1 0 2.822308 -1.378832 -1.314554 19 1 0 4.107156 -0.303682 -1.905509 20 1 0 4.373539 -1.307337 -0.466709 21 1 0 2.398635 1.025734 -0.726696 22 17 0 -3.148688 -0.093365 -0.484695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4453965 0.5717564 0.5241109 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 437.8089658324 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.00D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999280 0.037826 -0.000018 -0.002950 Ang= 4.35 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= 9590832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1497 672. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1385 896. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -772.718969015 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0035 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 0.000777377 -0.000814735 0.002147225 2 1 -0.000377555 0.000210715 -0.000437182 3 1 -0.000463321 0.000152430 0.000032633 4 6 -0.005674283 -0.012144529 -0.022663367 5 6 0.007367812 0.013921928 0.018009692 6 6 -0.000067683 -0.000503011 -0.001253236 7 1 0.000157394 -0.000276362 -0.000182609 8 1 0.000080304 -0.000432573 -0.000168467 9 1 0.000153298 -0.000081683 0.000125048 10 1 -0.000645957 -0.000380766 -0.002703442 11 1 0.000848109 0.000179072 0.001567582 12 1 -0.000105196 0.000395492 0.000055022 13 1 0.000483416 0.003595683 0.015082241 14 8 0.001744122 -0.001200041 0.002357710 15 6 -0.004963003 0.002529964 0.001382635 16 1 0.001061559 -0.000946669 -0.000720534 17 6 0.000850195 -0.000704242 -0.000577284 18 1 0.000124560 0.000069139 0.000101550 19 1 0.000479480 0.000090919 -0.000184949 20 1 -0.000211543 0.000089381 0.000038717 21 1 0.001435067 -0.000297558 -0.000007810 22 17 -0.003054153 -0.003452556 -0.012001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.022663367 RMS 0.005136386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017651714 RMS 0.002477816 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01225 -0.00110 0.00030 0.00211 0.00259 Eigenvalues --- 0.00281 0.00401 0.00556 0.00805 0.01635 Eigenvalues --- 0.02316 0.02844 0.03224 0.03739 0.04055 Eigenvalues --- 0.04336 0.04362 0.04432 0.04459 0.04527 Eigenvalues --- 0.04682 0.04911 0.06100 0.06249 0.09207 Eigenvalues --- 0.09792 0.09872 0.11584 0.11619 0.11687 Eigenvalues --- 0.11991 0.12232 0.12444 0.13453 0.13732 Eigenvalues --- 0.14603 0.15269 0.15556 0.15730 0.17282 Eigenvalues --- 0.19312 0.22650 0.25790 0.26679 0.27264 Eigenvalues --- 0.29613 0.30142 0.32413 0.32473 0.32737 Eigenvalues --- 0.32901 0.32955 0.33050 0.33397 0.33877 Eigenvalues --- 0.34032 0.34682 0.35119 0.37488 0.39638 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D13 1 0.68834 -0.58090 -0.15025 0.12387 -0.12090 D25 A18 D17 D26 D27 1 -0.10868 0.10690 0.10033 -0.09751 -0.08995 RFO step: Lambda0=5.804467124D-03 Lambda=-8.92100844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.13699864 RMS(Int)= 0.01258224 Iteration 2 RMS(Cart)= 0.02335765 RMS(Int)= 0.00005477 Iteration 3 RMS(Cart)= 0.00011961 RMS(Int)= 0.00001349 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06648 -0.00046 0.00000 0.00018 0.00018 2.06666 R2 2.06669 -0.00044 0.00000 -0.00037 -0.00037 2.06632 R3 2.87960 0.00055 0.00000 -0.00060 -0.00060 2.87901 R4 2.06389 -0.00031 0.00000 0.00028 0.00028 2.06417 R5 2.73422 0.00983 0.00000 0.00423 0.00423 2.73845 R6 2.06808 -0.00034 0.00000 0.00037 0.00037 2.06845 R7 2.23573 -0.01765 0.00000 0.00640 0.00640 2.24213 R8 2.82949 -0.00084 0.00000 0.00064 0.00064 2.83013 R9 2.05050 -0.00017 0.00000 0.00004 0.00004 2.05054 R10 4.18018 -0.01272 0.00000 -0.02456 -0.02456 4.15561 R11 2.05653 -0.00021 0.00000 0.00010 0.00010 2.05663 R12 2.07171 0.00016 0.00000 0.00054 0.00054 2.07224 R13 2.06101 -0.00010 0.00000 0.00005 0.00005 2.06106 R14 3.52562 -0.00238 0.00000 -0.29492 -0.29492 3.23070 R15 2.61142 -0.00144 0.00000 -0.00163 -0.00163 2.60980 R16 2.10275 0.00104 0.00000 0.00034 0.00034 2.10309 R17 2.90522 0.00073 0.00000 0.00121 0.00121 2.90643 R18 2.10419 0.00088 0.00000 0.00080 0.00080 2.10500 R19 2.06858 0.00013 0.00000 0.00009 0.00009 2.06867 R20 2.07342 0.00042 0.00000 -0.00010 -0.00010 2.07332 R21 2.06897 0.00010 0.00000 0.00013 0.00013 2.06910 A1 1.87958 0.00035 0.00000 0.00038 0.00038 1.87996 A2 1.94913 -0.00042 0.00000 0.00025 0.00025 1.94938 A3 1.88653 0.00024 0.00000 -0.00093 -0.00093 1.88560 A4 1.93858 -0.00010 0.00000 0.00054 0.00054 1.93912 A5 1.87690 0.00025 0.00000 -0.00024 -0.00024 1.87666 A6 1.93044 -0.00027 0.00000 -0.00005 -0.00005 1.93039 A7 2.04606 -0.00042 0.00000 -0.00007 -0.00006 2.04600 A8 1.96141 -0.00044 0.00000 -0.00209 -0.00213 1.95928 A9 1.87995 0.00142 0.00000 0.01013 0.01013 1.89007 A10 1.95000 -0.00006 0.00000 -0.00137 -0.00135 1.94865 A11 1.78636 -0.00050 0.00000 -0.00431 -0.00432 1.78204 A12 1.81421 0.00022 0.00000 -0.00188 -0.00188 1.81232 A13 2.07803 -0.00034 0.00000 -0.00475 -0.00476 2.07327 A14 2.01586 0.00008 0.00000 -0.00097 -0.00099 2.01487 A15 1.91234 -0.00230 0.00000 0.00209 0.00210 1.91444 A16 2.00416 -0.00036 0.00000 -0.00041 -0.00043 2.00373 A17 1.77476 0.00214 0.00000 0.00436 0.00437 1.77913 A18 1.58589 0.00128 0.00000 0.00378 0.00378 1.58968 A19 1.95639 -0.00014 0.00000 0.00093 0.00093 1.95732 A20 1.87723 -0.00057 0.00000 -0.00308 -0.00308 1.87415 A21 1.94687 -0.00007 0.00000 -0.00073 -0.00073 1.94614 A22 1.88843 0.00030 0.00000 0.00227 0.00227 1.89069 A23 1.91117 0.00021 0.00000 0.00024 0.00024 1.91141 A24 1.88101 0.00028 0.00000 0.00040 0.00040 1.88141 A25 1.82438 0.00137 0.00000 0.02542 0.02542 1.84980 A26 1.95445 0.00055 0.00000 0.00219 0.00219 1.95664 A27 1.98538 0.00086 0.00000 0.00136 0.00136 1.98674 A28 1.95110 0.00057 0.00000 0.00047 0.00047 1.95157 A29 1.86940 -0.00114 0.00000 -0.00206 -0.00206 1.86734 A30 1.82625 -0.00000 0.00000 -0.00089 -0.00089 1.82536 A31 1.86750 -0.00102 0.00000 -0.00148 -0.00148 1.86602 A32 1.92693 -0.00006 0.00000 -0.00016 -0.00016 1.92676 A33 1.94759 0.00048 0.00000 0.00023 0.00023 1.94782 A34 1.92916 -0.00026 0.00000 0.00000 0.00000 1.92917 A35 1.89004 -0.00021 0.00000 0.00008 0.00008 1.89012 A36 1.88172 0.00006 0.00000 -0.00092 -0.00092 1.88080 A37 1.88646 -0.00001 0.00000 0.00075 0.00075 1.88721 A38 3.14729 0.00215 0.00000 0.01822 0.01824 3.16553 A39 3.16055 0.00073 0.00000 0.00943 0.00944 3.16999 D1 1.22342 -0.00027 0.00000 0.00455 0.00455 1.22797 D2 -1.07103 0.00072 0.00000 0.00888 0.00886 -1.06217 D3 -3.05895 -0.00015 0.00000 0.00626 0.00627 -3.05268 D4 -0.87516 -0.00036 0.00000 0.00353 0.00353 -0.87163 D5 3.11357 0.00063 0.00000 0.00786 0.00784 3.12141 D6 1.12565 -0.00024 0.00000 0.00524 0.00525 1.13090 D7 -2.95793 -0.00043 0.00000 0.00351 0.00351 -2.95442 D8 1.03081 0.00056 0.00000 0.00783 0.00782 1.03863 D9 -0.95712 -0.00031 0.00000 0.00521 0.00523 -0.95189 D10 -3.07909 0.00008 0.00000 -0.00494 -0.00493 -3.08402 D11 0.71042 0.00117 0.00000 0.00458 0.00458 0.71499 D12 -1.04880 0.00087 0.00000 -0.00067 -0.00067 -1.04947 D13 -0.77943 -0.00107 0.00000 -0.00958 -0.00959 -0.78901 D14 3.01008 0.00001 0.00000 -0.00006 -0.00008 3.01000 D15 1.25086 -0.00029 0.00000 -0.00531 -0.00532 1.24553 D16 1.15198 -0.00110 0.00000 -0.01444 -0.01443 1.13755 D17 -1.34171 -0.00002 0.00000 -0.00493 -0.00492 -1.34663 D18 -3.10092 -0.00032 0.00000 -0.01017 -0.01017 -3.11109 D19 -0.64920 -0.00046 0.00000 -0.16354 -0.16347 -0.81267 D20 1.52372 -0.00023 0.00000 -0.15788 -0.15786 1.36585 D21 -2.72867 -0.00006 0.00000 -0.15895 -0.15903 -2.88771 D22 3.01126 -0.00001 0.00000 0.01460 0.01460 3.02586 D23 -1.19823 -0.00009 0.00000 0.01597 0.01596 -1.18227 D24 0.86092 -0.00013 0.00000 0.01415 0.01415 0.87506 D25 -0.77410 -0.00093 0.00000 0.00496 0.00496 -0.76913 D26 1.29960 -0.00101 0.00000 0.00633 0.00633 1.30592 D27 -2.92444 -0.00106 0.00000 0.00451 0.00451 -2.91993 D28 0.90963 0.00147 0.00000 0.01127 0.01128 0.92091 D29 2.98333 0.00139 0.00000 0.01264 0.01264 2.99597 D30 -1.24071 0.00135 0.00000 0.01082 0.01082 -1.22989 D31 2.19014 0.00007 0.00000 -0.09442 -0.09442 2.09571 D32 -1.97041 -0.00038 0.00000 -0.09445 -0.09445 -2.06486 D33 0.14716 -0.00066 0.00000 -0.09505 -0.09505 0.05211 D34 1.02613 0.00003 0.00000 -0.00880 -0.00880 1.01733 D35 3.12900 0.00005 0.00000 -0.00865 -0.00865 3.12034 D36 -1.05433 0.00017 0.00000 -0.00755 -0.00755 -1.06189 D37 -3.08782 0.00047 0.00000 -0.00660 -0.00660 -3.09442 D38 -0.98496 0.00048 0.00000 -0.00645 -0.00646 -0.99141 D39 1.11490 0.00060 0.00000 -0.00535 -0.00535 1.10954 D40 -1.13740 -0.00051 0.00000 -0.00921 -0.00921 -1.14661 D41 0.96546 -0.00050 0.00000 -0.00907 -0.00907 0.95640 D42 3.06532 -0.00038 0.00000 -0.00797 -0.00796 3.05735 Item Value Threshold Converged? Maximum Force 0.017652 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.448238 0.001800 NO RMS Displacement 0.144122 0.001200 NO Predicted change in Energy=-1.335968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071033 -0.081659 -0.216786 2 1 0 -0.073126 -0.104609 0.876601 3 1 0 0.969999 -0.124872 -0.548473 4 6 0 -0.767130 1.161962 -0.755227 5 6 0 -0.093472 2.431518 -0.569825 6 6 0 -0.780076 3.684630 -1.018390 7 1 0 -0.233857 4.579158 -0.725289 8 1 0 -0.832139 3.655648 -2.113355 9 1 0 -1.800580 3.739676 -0.637479 10 1 0 0.979541 2.417772 -0.730735 11 1 0 -1.817279 1.213823 -0.450932 12 1 0 -0.568182 -0.985909 -0.575006 13 1 0 -0.818107 1.077724 -1.937617 14 8 0 -0.939767 0.915490 -3.635162 15 6 0 0.308162 0.513558 -4.069222 16 1 0 0.274081 -0.469796 -4.589237 17 6 0 0.981523 1.507330 -5.030734 18 1 0 1.087476 2.487109 -4.554119 19 1 0 1.977720 1.162882 -5.335186 20 1 0 0.375871 1.638727 -5.933383 21 1 0 1.011490 0.357390 -3.219664 22 17 0 0.191387 2.812537 1.577156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093630 0.000000 3 H 1.093450 1.766170 0.000000 4 C 1.523504 2.179154 2.171706 0.000000 5 C 2.537952 2.919676 2.768855 1.449123 0.000000 6 C 3.915386 4.295243 4.218519 2.536390 1.497640 7 H 4.691301 4.952733 4.858851 3.458685 2.157831 8 H 4.259545 4.863690 4.470894 2.840282 2.103950 9 H 4.215557 4.478289 4.755919 2.779656 2.151760 10 H 2.759530 3.170811 2.549186 2.151398 1.085098 11 H 2.186887 2.557867 3.093630 1.094578 2.113865 12 H 1.092312 1.768879 1.762977 2.164581 3.450244 13 H 2.205345 3.142091 2.563842 1.186482 2.056382 14 O 3.665283 4.706133 3.775873 2.895614 3.522903 15 C 3.916547 4.998868 3.638859 3.543902 4.010693 16 H 4.403189 5.489016 4.114735 4.294925 4.970753 17 C 5.177533 6.213472 4.770207 4.632172 4.680752 18 H 5.172347 6.128354 4.783456 4.430254 4.155999 19 H 5.651928 6.663243 5.058304 5.339496 5.348639 20 H 5.986563 7.043913 5.697415 5.324195 5.442109 21 H 3.222095 4.262537 2.714693 3.143926 3.541835 22 Cl 3.415181 3.011725 3.708491 3.013828 2.199056 6 7 8 9 10 6 C 0.000000 7 H 1.088321 0.000000 8 H 1.096584 1.771310 0.000000 9 H 1.090665 1.779624 1.767242 0.000000 10 H 2.187219 2.478700 2.593484 3.079805 0.000000 11 H 2.739103 3.729340 3.113946 2.532787 3.057775 12 H 4.696320 5.577125 4.896963 4.884041 3.742290 13 H 2.764486 3.751150 2.583945 3.121153 2.546337 14 O 3.813284 4.731610 3.136231 4.207508 3.791608 15 C 4.532939 5.291954 3.872781 5.160570 3.901573 16 H 5.578660 6.378089 4.936902 6.135165 4.870703 17 C 4.893135 5.426797 4.051635 5.658988 4.395326 18 H 4.174109 4.558786 3.317791 5.024924 3.825535 19 H 5.709587 6.149241 4.948676 6.556208 4.875662 20 H 5.447852 6.011834 4.485519 6.098977 5.295175 21 H 4.373311 5.059261 3.937182 5.100517 3.231247 22 Cl 2.905365 2.933093 3.921519 3.119635 2.470503 11 12 13 14 15 11 H 0.000000 12 H 2.532679 0.000000 13 H 1.796413 2.485508 0.000000 14 O 3.316376 3.621871 1.709615 0.000000 15 C 4.254397 3.902041 2.475986 1.381044 0.000000 16 H 4.932943 4.133984 3.258647 2.074295 1.112907 17 C 5.375316 5.335853 3.604248 2.447294 1.538018 18 H 5.186039 5.535016 3.530396 2.724735 2.176547 19 H 6.185511 5.810183 4.400838 3.385707 2.193561 20 H 5.920112 6.040874 4.207904 2.745140 2.178460 21 H 4.049851 3.360659 2.347329 2.071598 1.113916 22 Cl 3.271661 4.431358 4.047503 5.660968 6.097583 16 17 18 19 20 16 H 0.000000 17 C 2.145791 0.000000 18 H 3.066941 1.094694 0.000000 19 H 2.474765 1.097152 1.776563 0.000000 20 H 2.502591 1.094923 1.768758 1.774877 0.000000 21 H 1.761743 2.145515 2.514408 2.461271 3.067591 22 Cl 6.986053 6.781746 6.204950 7.327538 7.603950 21 22 21 H 0.000000 22 Cl 5.450669 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 -0.579519 2.082188 -0.065378 2 1 0 -1.618958 2.416320 -0.128228 3 1 0 -0.187920 2.019786 -1.084392 4 6 0 -0.460943 0.742766 0.650828 5 6 0 -0.960586 -0.426898 -0.043580 6 6 0 -0.930124 -1.749843 0.657714 7 1 0 -1.433317 -2.528236 0.087325 8 1 0 0.122423 -2.034181 0.775162 9 1 0 -1.370962 -1.684908 1.653202 10 1 0 -0.738849 -0.469070 -1.104944 11 1 0 -0.829351 0.789141 1.680500 12 1 0 -0.008340 2.850879 0.459993 13 1 0 0.691068 0.486417 0.772876 14 8 0 2.353901 0.158378 0.996838 15 6 0 2.958145 0.408715 -0.219510 16 1 0 3.734243 1.202968 -0.146048 17 6 0 3.634277 -0.824046 -0.842925 18 1 0 2.904993 -1.627893 -0.985513 19 1 0 4.083147 -0.589593 -1.816213 20 1 0 4.424120 -1.202329 -0.185729 21 1 0 2.231974 0.794725 -0.970829 22 17 0 -3.106058 -0.181667 -0.459104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4574883 0.5974496 0.5391178 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 441.7681582227 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999318 0.036012 0.000302 -0.008136 Ang= 4.23 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= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1306 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1480 298. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -772.719918347 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0035 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 0.000136071 -0.000328953 0.001474580 2 1 -0.000186904 0.000081038 -0.000243989 3 1 -0.000183977 0.000083822 0.000002207 4 6 -0.002490771 -0.006500777 -0.014994083 5 6 0.004344205 0.008126320 0.014806152 6 6 0.000144298 -0.000508329 -0.001764302 7 1 0.000065641 -0.000139641 -0.000060989 8 1 -0.000044757 -0.000309462 -0.000001646 9 1 0.000098940 0.000008850 0.000142964 10 1 -0.000541157 -0.000429689 -0.002689623 11 1 0.000569741 0.000256486 0.001361221 12 1 -0.000055288 0.000180057 -0.000023037 13 1 0.000024896 0.002347923 0.010073158 14 8 0.000901591 -0.001337116 -0.000070108 15 6 -0.003181257 0.001265007 0.000302336 16 1 0.000760685 -0.000565283 -0.000197328 17 6 0.000239626 -0.000058770 -0.000125090 18 1 0.000347597 -0.000079095 -0.000023499 19 1 0.000211986 0.000045998 -0.000171640 20 1 -0.000047006 -0.000002607 0.000011126 21 1 0.000914689 0.000129511 0.000316131 22 17 -0.002028848 -0.002265291 -0.008124540 ------------------------------------------------------------------- Cartesian Forces: Max 0.014994083 RMS 0.003464601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010170913 RMS 0.001503889 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01236 -0.00285 0.00033 0.00211 0.00274 Eigenvalues --- 0.00281 0.00547 0.00749 0.00972 0.01635 Eigenvalues --- 0.02337 0.02842 0.03224 0.03739 0.04059 Eigenvalues --- 0.04336 0.04362 0.04439 0.04461 0.04527 Eigenvalues --- 0.04733 0.04913 0.06101 0.06265 0.09219 Eigenvalues --- 0.09796 0.09871 0.11585 0.11622 0.11687 Eigenvalues --- 0.11992 0.12232 0.12446 0.13458 0.13734 Eigenvalues --- 0.14678 0.15322 0.15557 0.15730 0.17283 Eigenvalues --- 0.19314 0.22650 0.25790 0.26680 0.27265 Eigenvalues --- 0.29613 0.30144 0.32413 0.32474 0.32738 Eigenvalues --- 0.32902 0.32956 0.33050 0.33397 0.33877 Eigenvalues --- 0.34033 0.34682 0.35120 0.37488 0.39677 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D13 1 0.62667 -0.62027 -0.15218 0.13164 -0.12802 D25 A18 D26 D17 D27 1 -0.11778 0.11354 -0.10663 0.10517 -0.09756 RFO step: Lambda0=4.280099265D-03 Lambda=-4.20004181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.16679197 RMS(Int)= 0.02111566 Iteration 2 RMS(Cart)= 0.05175847 RMS(Int)= 0.00109314 Iteration 3 RMS(Cart)= 0.00165484 RMS(Int)= 0.00004628 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00004626 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 -0.00025 0.00000 0.00045 0.00045 2.06711 R2 2.06632 -0.00017 0.00000 -0.00022 -0.00022 2.06610 R3 2.87901 0.00030 0.00000 -0.00136 -0.00136 2.87765 R4 2.06417 -0.00011 0.00000 0.00028 0.00028 2.06445 R5 2.73845 0.00518 0.00000 -0.00844 -0.00844 2.73001 R6 2.06845 -0.00016 0.00000 0.00043 0.00043 2.06889 R7 2.24213 -0.01017 0.00000 0.02351 0.02351 2.26564 R8 2.83013 -0.00045 0.00000 -0.00249 -0.00249 2.82764 R9 2.05054 -0.00012 0.00000 -0.00029 -0.00029 2.05025 R10 4.15561 -0.00858 0.00000 0.05903 0.05903 4.21464 R11 2.05663 -0.00009 0.00000 -0.00006 -0.00006 2.05657 R12 2.07224 -0.00000 0.00000 0.00115 0.00115 2.07339 R13 2.06106 -0.00005 0.00000 -0.00006 -0.00006 2.06099 R14 3.23070 0.00004 0.00000 -0.24820 -0.24820 2.98250 R15 2.60980 -0.00102 0.00000 -0.00045 -0.00045 2.60935 R16 2.10309 0.00056 0.00000 -0.00060 -0.00060 2.10249 R17 2.90643 0.00048 0.00000 0.00007 0.00007 2.90650 R18 2.10500 0.00079 0.00000 0.00123 0.00123 2.10623 R19 2.06867 -0.00004 0.00000 -0.00077 -0.00077 2.06790 R20 2.07332 0.00021 0.00000 -0.00036 -0.00036 2.07296 R21 2.06910 0.00003 0.00000 -0.00090 -0.00090 2.06820 A1 1.87996 0.00016 0.00000 0.00030 0.00030 1.88026 A2 1.94938 -0.00015 0.00000 -0.00137 -0.00137 1.94800 A3 1.88560 0.00012 0.00000 -0.00033 -0.00033 1.88527 A4 1.93912 -0.00004 0.00000 0.00109 0.00109 1.94021 A5 1.87666 0.00012 0.00000 -0.00019 -0.00019 1.87648 A6 1.93039 -0.00019 0.00000 0.00050 0.00050 1.93089 A7 2.04600 -0.00041 0.00000 0.00460 0.00470 2.05071 A8 1.95928 -0.00019 0.00000 -0.00078 -0.00092 1.95836 A9 1.89007 0.00054 0.00000 0.00669 0.00668 1.89675 A10 1.94865 -0.00020 0.00000 0.00144 0.00148 1.95013 A11 1.78204 0.00029 0.00000 -0.00630 -0.00632 1.77572 A12 1.81232 0.00015 0.00000 -0.00747 -0.00747 1.80486 A13 2.07327 -0.00046 0.00000 -0.00112 -0.00113 2.07215 A14 2.01487 -0.00009 0.00000 0.00258 0.00257 2.01745 A15 1.91444 -0.00115 0.00000 0.00480 0.00480 1.91924 A16 2.00373 -0.00023 0.00000 0.00286 0.00285 2.00658 A17 1.77913 0.00141 0.00000 -0.00341 -0.00340 1.77573 A18 1.58968 0.00107 0.00000 -0.00833 -0.00832 1.58136 A19 1.95732 -0.00009 0.00000 0.00218 0.00218 1.95950 A20 1.87415 -0.00032 0.00000 -0.00468 -0.00468 1.86947 A21 1.94614 -0.00004 0.00000 0.00051 0.00051 1.94665 A22 1.89069 0.00022 0.00000 0.00304 0.00304 1.89374 A23 1.91141 0.00008 0.00000 0.00068 0.00068 1.91209 A24 1.88141 0.00016 0.00000 -0.00192 -0.00192 1.87948 A25 1.84980 0.00038 0.00000 -0.12052 -0.12052 1.72928 A26 1.95664 0.00027 0.00000 -0.00011 -0.00011 1.95653 A27 1.98674 0.00063 0.00000 0.00237 0.00237 1.98910 A28 1.95157 0.00016 0.00000 -0.00380 -0.00380 1.94777 A29 1.86734 -0.00057 0.00000 0.00123 0.00123 1.86857 A30 1.82536 0.00001 0.00000 0.00051 0.00051 1.82587 A31 1.86602 -0.00062 0.00000 -0.00018 -0.00018 1.86583 A32 1.92676 0.00017 0.00000 0.00271 0.00271 1.92947 A33 1.94782 0.00019 0.00000 -0.00175 -0.00175 1.94606 A34 1.92917 -0.00010 0.00000 0.00050 0.00050 1.92966 A35 1.89012 -0.00024 0.00000 -0.00039 -0.00039 1.88973 A36 1.88080 0.00003 0.00000 0.00038 0.00038 1.88118 A37 1.88721 -0.00006 0.00000 -0.00147 -0.00147 1.88574 A38 3.16553 0.00221 0.00000 0.08175 0.08180 3.24732 A39 3.16999 0.00036 0.00000 -0.02340 -0.02335 3.14665 D1 1.22797 -0.00040 0.00000 0.01270 0.01269 1.24066 D2 -1.06217 0.00051 0.00000 0.00677 0.00672 -1.05544 D3 -3.05268 0.00011 0.00000 0.01224 0.01229 -3.04039 D4 -0.87163 -0.00048 0.00000 0.01251 0.01250 -0.85914 D5 3.12141 0.00043 0.00000 0.00657 0.00653 3.12794 D6 1.13090 0.00004 0.00000 0.01205 0.01210 1.14300 D7 -2.95442 -0.00048 0.00000 0.01171 0.01170 -2.94272 D8 1.03863 0.00043 0.00000 0.00578 0.00573 1.04436 D9 -0.95189 0.00003 0.00000 0.01125 0.01130 -0.94058 D10 -3.08402 -0.00021 0.00000 -0.00591 -0.00590 -3.08992 D11 0.71499 0.00104 0.00000 -0.01351 -0.01350 0.70149 D12 -1.04947 0.00043 0.00000 -0.00738 -0.00737 -1.05684 D13 -0.78901 -0.00111 0.00000 -0.00104 -0.00107 -0.79008 D14 3.01000 0.00014 0.00000 -0.00864 -0.00867 3.00133 D15 1.24553 -0.00047 0.00000 -0.00251 -0.00254 1.24300 D16 1.13755 -0.00087 0.00000 -0.01219 -0.01218 1.12537 D17 -1.34663 0.00038 0.00000 -0.01979 -0.01978 -1.36641 D18 -3.11109 -0.00023 0.00000 -0.01366 -0.01365 -3.12474 D19 -0.81267 -0.00065 0.00000 -0.23989 -0.23957 -1.05224 D20 1.36585 -0.00051 0.00000 -0.24004 -0.24012 1.12573 D21 -2.88771 -0.00017 0.00000 -0.22447 -0.22471 -3.11241 D22 3.02586 0.00027 0.00000 0.01492 0.01493 3.04079 D23 -1.18227 0.00029 0.00000 0.01694 0.01694 -1.16533 D24 0.87506 0.00026 0.00000 0.01204 0.01204 0.88710 D25 -0.76913 -0.00092 0.00000 0.02239 0.02240 -0.74673 D26 1.30592 -0.00090 0.00000 0.02441 0.02441 1.33033 D27 -2.91993 -0.00092 0.00000 0.01951 0.01951 -2.90042 D28 0.92091 0.00093 0.00000 0.01205 0.01205 0.93296 D29 2.99597 0.00094 0.00000 0.01406 0.01406 3.01003 D30 -1.22989 0.00092 0.00000 0.00916 0.00916 -1.22073 D31 2.09571 -0.00018 0.00000 -0.12466 -0.12466 1.97105 D32 -2.06486 -0.00026 0.00000 -0.12134 -0.12134 -2.18621 D33 0.05211 -0.00048 0.00000 -0.12273 -0.12273 -0.07062 D34 1.01733 0.00007 0.00000 -0.00240 -0.00240 1.01494 D35 3.12034 0.00001 0.00000 -0.00222 -0.00222 3.11812 D36 -1.06189 -0.00001 0.00000 -0.00491 -0.00491 -1.06680 D37 -3.09442 0.00042 0.00000 -0.00003 -0.00002 -3.09445 D38 -0.99141 0.00036 0.00000 0.00015 0.00015 -0.99126 D39 1.10954 0.00034 0.00000 -0.00254 -0.00254 1.10700 D40 -1.14661 -0.00010 0.00000 0.00102 0.00102 -1.14559 D41 0.95640 -0.00016 0.00000 0.00120 0.00120 0.95760 D42 3.05735 -0.00018 0.00000 -0.00149 -0.00149 3.05586 Item Value Threshold Converged? Maximum Force 0.010171 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.857535 0.001800 NO RMS Displacement 0.209067 0.001200 NO Predicted change in Energy=-1.319149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149390 -0.144817 -0.291245 2 1 0 -0.147402 -0.171276 0.802303 3 1 0 0.886176 -0.240835 -0.628522 4 6 0 -0.783530 1.134623 -0.820183 5 6 0 -0.044730 2.364521 -0.651192 6 6 0 -0.671076 3.647165 -1.100074 7 1 0 -0.070632 4.514812 -0.833562 8 1 0 -0.751510 3.601906 -2.193377 9 1 0 -1.678350 3.762941 -0.698241 10 1 0 1.025296 2.294932 -0.816452 11 1 0 -1.826127 1.241214 -0.503586 12 1 0 -0.694429 -1.021214 -0.649477 13 1 0 -0.861822 1.059137 -2.014163 14 8 0 -0.979468 0.794658 -3.565663 15 6 0 0.359497 0.631844 -3.861117 16 1 0 0.595872 -0.409907 -4.172141 17 6 0 0.871392 1.562136 -4.973828 18 1 0 0.709995 2.610012 -4.702960 19 1 0 1.942656 1.415826 -5.159072 20 1 0 0.336530 1.372593 -5.909675 21 1 0 1.001514 0.811178 -2.967855 22 17 0 0.292044 2.758640 1.518016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093870 0.000000 3 H 1.093331 1.766461 0.000000 4 C 1.522785 2.177726 2.171760 0.000000 5 C 2.537182 2.924629 2.766764 1.444657 0.000000 6 C 3.912222 4.298111 4.214729 2.530583 1.496322 7 H 4.691743 4.964007 4.855276 3.454574 2.158166 8 H 4.244830 4.855507 4.460655 2.823858 2.099760 9 H 4.215914 4.480345 4.755195 2.779141 2.150931 10 H 2.758279 3.174550 2.546525 2.148996 1.084947 11 H 2.185777 2.553154 3.093327 1.094808 2.111156 12 H 1.092461 1.768983 1.762879 2.164420 3.447508 13 H 2.219349 3.155439 2.581749 1.198923 2.056540 14 O 3.506203 4.550219 3.630382 2.773379 3.439818 15 C 3.688652 4.759142 3.389488 3.287336 3.670039 16 H 3.960687 5.035324 3.559508 3.940044 4.528234 17 C 5.087462 6.116073 4.704531 4.491582 4.490912 18 H 5.271703 6.227248 4.975884 4.413995 4.128765 19 H 5.523405 6.513465 4.938275 5.131971 5.017041 20 H 5.839984 6.904229 5.549400 5.216713 5.364786 21 H 3.066389 4.061935 2.567589 2.811315 2.978998 22 Cl 3.449398 3.047911 3.735970 3.043265 2.230293 6 7 8 9 10 6 C 0.000000 7 H 1.088289 0.000000 8 H 1.097191 1.773721 0.000000 9 H 1.090631 1.779994 1.766464 0.000000 10 H 2.187842 2.475726 2.600220 3.078754 0.000000 11 H 2.734692 3.729221 3.095652 2.533541 3.055948 12 H 4.690133 5.574100 4.874436 4.884528 3.739273 13 H 2.751333 3.736508 2.551463 3.115914 2.554000 14 O 3.782992 4.704243 3.133014 4.185839 3.718610 15 C 4.216349 4.942524 3.582871 4.894933 3.532582 16 H 5.244290 5.986918 4.671786 5.886656 4.331421 17 C 4.661815 5.171799 3.811218 5.442919 4.224270 18 H 3.995476 4.382908 3.068853 4.803250 3.911987 19 H 5.318451 5.689207 4.564298 6.206419 4.524679 20 H 5.414906 5.983832 4.468170 6.077216 5.221689 21 H 3.785364 4.406995 3.385420 4.587561 2.613547 22 Cl 2.927708 2.957295 3.946459 3.130954 2.490466 11 12 13 14 15 11 H 0.000000 12 H 2.533892 0.000000 13 H 1.801355 2.493642 0.000000 14 O 3.208202 3.447141 1.578272 0.000000 15 C 4.052321 3.762711 2.255092 1.380808 0.000000 16 H 4.695804 3.801017 2.989955 2.073762 1.112589 17 C 5.230934 5.274989 3.466505 2.449007 1.538053 18 H 5.093159 5.620404 3.479289 2.728230 2.178233 19 H 5.992309 5.764532 4.228803 3.385795 2.192192 20 H 5.824101 5.870509 4.087703 2.749591 2.178492 21 H 3.775329 3.407162 2.107850 2.069284 1.114569 22 Cl 3.297894 4.467488 4.086075 5.596227 5.784711 16 17 18 19 20 16 H 0.000000 17 C 2.146525 0.000000 18 H 3.068339 1.094286 0.000000 19 H 2.474098 1.096962 1.775829 0.000000 20 H 2.502716 1.094447 1.768288 1.773391 0.000000 21 H 1.762356 2.145880 2.516223 2.460240 3.067849 22 Cl 6.519960 6.626561 6.236772 7.007936 7.556037 21 22 21 H 0.000000 22 Cl 4.941557 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 -0.530750 2.094847 -0.094562 2 1 0 -1.573713 2.418597 -0.157533 3 1 0 -0.144472 2.015862 -1.114328 4 6 0 -0.397979 0.771858 0.647696 5 6 0 -0.874401 -0.417823 -0.019172 6 6 0 -0.819138 -1.722625 0.711182 7 1 0 -1.293972 -2.527735 0.153774 8 1 0 0.240683 -1.971546 0.847732 9 1 0 -1.271899 -1.647121 1.700516 10 1 0 -0.659451 -0.477824 -1.080919 11 1 0 -0.767556 0.835596 1.676265 12 1 0 0.036512 2.879085 0.412051 13 1 0 0.766964 0.524277 0.785642 14 8 0 2.326132 0.363340 0.970129 15 6 0 2.701178 0.336684 -0.358502 16 1 0 3.295783 1.232774 -0.643671 17 6 0 3.530708 -0.898261 -0.748881 18 1 0 2.975574 -1.816906 -0.535857 19 1 0 3.786083 -0.890238 -1.815674 20 1 0 4.463428 -0.931168 -0.177247 21 1 0 1.815885 0.359583 -1.035257 22 17 0 -3.055095 -0.229297 -0.447240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4327745 0.6375019 0.5687772 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 447.2413990511 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999504 0.030804 -0.005345 -0.003675 Ang= 3.61 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= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1707 658. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1439 631. Error on total polarization charges = 0.02431 SCF Done: E(RB3LYP) = -772.719363844 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 -0.000157977 0.000102423 0.000346251 2 1 -0.000133942 0.000134292 -0.000228465 3 1 -0.000079949 0.000020952 0.000088322 4 6 -0.000036334 -0.000138329 -0.005199405 5 6 0.002389373 0.001744743 0.008142499 6 6 0.000022556 -0.000311364 -0.001639376 7 1 0.000007911 -0.000027778 -0.000076363 8 1 0.000184251 0.000384361 0.000381004 9 1 0.000054802 0.000101129 0.000154706 10 1 -0.000560522 -0.000212561 -0.001376088 11 1 0.000345179 0.000206233 0.000560016 12 1 0.000005357 0.000086611 -0.000012124 13 1 -0.002895613 -0.000895507 0.005457483 14 8 0.001983705 -0.000276828 0.000367459 15 6 -0.000339859 -0.000320964 -0.003553577 16 1 0.000418249 0.000157849 0.000328055 17 6 -0.000212119 -0.000329868 0.000069209 18 1 0.000142637 0.000142098 0.000166382 19 1 -0.000004878 0.000012104 0.000042102 20 1 -0.000211244 0.000027503 -0.000013513 21 1 0.000391793 0.000304558 -0.000431695 22 17 -0.001313375 -0.000911658 -0.003572882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008142499 RMS 0.001654000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009462742 RMS 0.001188119 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01611 -0.00563 0.00036 0.00211 0.00268 Eigenvalues --- 0.00281 0.00539 0.00849 0.01625 0.02335 Eigenvalues --- 0.02478 0.02832 0.03267 0.03743 0.04063 Eigenvalues --- 0.04337 0.04366 0.04443 0.04465 0.04529 Eigenvalues --- 0.04753 0.04917 0.06102 0.06280 0.09224 Eigenvalues --- 0.09798 0.09869 0.11585 0.11623 0.11690 Eigenvalues --- 0.11992 0.12234 0.12446 0.13456 0.13752 Eigenvalues --- 0.14750 0.15381 0.15557 0.15730 0.17314 Eigenvalues --- 0.19313 0.22665 0.25793 0.26688 0.27265 Eigenvalues --- 0.29614 0.30149 0.32414 0.32474 0.32738 Eigenvalues --- 0.32902 0.32956 0.33050 0.33397 0.33877 Eigenvalues --- 0.34033 0.34682 0.35120 0.37492 0.39684 Eigenvectors required to have negative eigenvalues: R10 R14 A25 D19 D21 1 0.54377 -0.53796 0.24540 -0.24504 -0.23399 D20 R7 D11 D31 D33 1 -0.22326 0.14071 -0.12618 -0.11889 -0.11725 RFO step: Lambda0=1.204485769D-04 Lambda=-1.05687053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.22249506 RMS(Int)= 0.01251074 Iteration 2 RMS(Cart)= 0.03263300 RMS(Int)= 0.00028372 Iteration 3 RMS(Cart)= 0.00083307 RMS(Int)= 0.00008054 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06711 -0.00023 0.00000 -0.00055 -0.00055 2.06657 R2 2.06610 -0.00011 0.00000 0.00078 0.00078 2.06688 R3 2.87765 -0.00038 0.00000 0.00101 0.00101 2.87866 R4 2.06445 -0.00007 0.00000 0.00038 0.00038 2.06483 R5 2.73001 0.00126 0.00000 0.01564 0.01564 2.74564 R6 2.06889 -0.00014 0.00000 0.00066 0.00066 2.06954 R7 2.26564 -0.00233 0.00000 -0.03166 -0.03166 2.23397 R8 2.82764 0.00038 0.00000 0.00748 0.00748 2.83512 R9 2.05025 -0.00034 0.00000 0.00025 0.00025 2.05050 R10 4.21464 -0.00384 0.00000 -0.14672 -0.14672 4.06792 R11 2.05657 -0.00005 0.00000 0.00050 0.00050 2.05707 R12 2.07339 -0.00040 0.00000 -0.00167 -0.00167 2.07172 R13 2.06099 0.00003 0.00000 0.00041 0.00041 2.06141 R14 2.98250 0.00282 0.00000 0.10415 0.10415 3.08665 R15 2.60935 0.00099 0.00000 -0.00329 -0.00329 2.60606 R16 2.10249 -0.00015 0.00000 0.00071 0.00071 2.10320 R17 2.90650 -0.00037 0.00000 0.00016 0.00016 2.90666 R18 2.10623 -0.00006 0.00000 0.00285 0.00285 2.10908 R19 2.06790 0.00015 0.00000 0.00029 0.00029 2.06819 R20 2.07296 -0.00000 0.00000 0.00035 0.00035 2.07331 R21 2.06820 0.00010 0.00000 0.00103 0.00103 2.06923 A1 1.88026 0.00009 0.00000 -0.00107 -0.00107 1.87919 A2 1.94800 -0.00027 0.00000 0.00382 0.00382 1.95182 A3 1.88527 0.00011 0.00000 -0.00070 -0.00070 1.88457 A4 1.94021 0.00009 0.00000 -0.00094 -0.00094 1.93927 A5 1.87648 0.00003 0.00000 -0.00041 -0.00041 1.87606 A6 1.93089 -0.00003 0.00000 -0.00085 -0.00085 1.93004 A7 2.05071 -0.00126 0.00000 -0.00820 -0.00833 2.04238 A8 1.95836 0.00031 0.00000 -0.00446 -0.00460 1.95376 A9 1.89675 -0.00026 0.00000 -0.00455 -0.00452 1.89223 A10 1.95013 0.00014 0.00000 -0.00660 -0.00668 1.94345 A11 1.77572 0.00180 0.00000 0.02584 0.02589 1.80161 A12 1.80486 -0.00051 0.00000 0.00272 0.00273 1.80759 A13 2.07215 0.00058 0.00000 -0.01194 -0.01228 2.05987 A14 2.01745 -0.00026 0.00000 -0.00804 -0.00849 2.00896 A15 1.91924 -0.00082 0.00000 0.00025 0.00038 1.91962 A16 2.00658 -0.00059 0.00000 -0.00878 -0.00922 1.99736 A17 1.77573 0.00036 0.00000 0.01689 0.01699 1.79273 A18 1.58136 0.00082 0.00000 0.03007 0.03016 1.61151 A19 1.95950 -0.00009 0.00000 -0.00087 -0.00088 1.95863 A20 1.86947 0.00038 0.00000 0.00454 0.00454 1.87401 A21 1.94665 0.00001 0.00000 -0.00221 -0.00221 1.94443 A22 1.89374 -0.00026 0.00000 0.00023 0.00022 1.89396 A23 1.91209 -0.00004 0.00000 -0.00259 -0.00260 1.90949 A24 1.87948 0.00000 0.00000 0.00124 0.00124 1.88072 A25 1.72928 0.00946 0.00000 0.22751 0.22751 1.95679 A26 1.95653 0.00041 0.00000 0.00469 0.00468 1.96121 A27 1.98910 -0.00071 0.00000 -0.00086 -0.00086 1.98824 A28 1.94777 0.00066 0.00000 0.00132 0.00131 1.94909 A29 1.86857 0.00013 0.00000 0.00108 0.00108 1.86965 A30 1.82587 -0.00012 0.00000 -0.00224 -0.00225 1.82363 A31 1.86583 -0.00037 0.00000 -0.00447 -0.00447 1.86136 A32 1.92947 -0.00006 0.00000 -0.00006 -0.00006 1.92941 A33 1.94606 -0.00002 0.00000 -0.00020 -0.00020 1.94586 A34 1.92966 -0.00007 0.00000 0.00205 0.00205 1.93171 A35 1.88973 -0.00003 0.00000 -0.00132 -0.00132 1.88841 A36 1.88118 0.00008 0.00000 -0.00021 -0.00021 1.88096 A37 1.88574 0.00011 0.00000 -0.00032 -0.00032 1.88541 A38 3.24732 -0.00047 0.00000 -0.02759 -0.02758 3.21975 A39 3.14665 0.00207 0.00000 0.00656 0.00654 3.15318 D1 1.24066 -0.00065 0.00000 -0.01122 -0.01120 1.22947 D2 -1.05544 0.00009 0.00000 0.01173 0.01171 -1.04373 D3 -3.04039 0.00069 0.00000 0.01359 0.01358 -3.02680 D4 -0.85914 -0.00063 0.00000 -0.01181 -0.01179 -0.87092 D5 3.12794 0.00011 0.00000 0.01114 0.01112 3.13906 D6 1.14300 0.00071 0.00000 0.01300 0.01299 1.15599 D7 -2.94272 -0.00071 0.00000 -0.01013 -0.01011 -2.95283 D8 1.04436 0.00003 0.00000 0.01282 0.01280 1.05716 D9 -0.94058 0.00063 0.00000 0.01468 0.01467 -0.92591 D10 -3.08992 -0.00023 0.00000 -0.02653 -0.02650 -3.11642 D11 0.70149 0.00041 0.00000 0.02051 0.02043 0.72192 D12 -1.05684 -0.00001 0.00000 -0.01202 -0.01205 -1.06889 D13 -0.79008 -0.00088 0.00000 -0.04840 -0.04833 -0.83841 D14 3.00133 -0.00025 0.00000 -0.00136 -0.00140 2.99992 D15 1.24300 -0.00066 0.00000 -0.03390 -0.03388 1.20912 D16 1.12537 -0.00052 0.00000 -0.03485 -0.03477 1.09059 D17 -1.36641 0.00012 0.00000 0.01220 0.01216 -1.35426 D18 -3.12474 -0.00030 0.00000 -0.02034 -0.02032 3.13813 D19 -1.05224 -0.00097 0.00000 -0.18381 -0.18385 -1.23609 D20 1.12573 -0.00102 0.00000 -0.17997 -0.17986 0.94587 D21 -3.11241 -0.00073 0.00000 -0.18211 -0.18217 2.98860 D22 3.04079 0.00001 0.00000 0.02425 0.02418 3.06497 D23 -1.16533 -0.00012 0.00000 0.02693 0.02686 -1.13847 D24 0.88710 0.00012 0.00000 0.02996 0.02988 0.91699 D25 -0.74673 -0.00051 0.00000 -0.02224 -0.02217 -0.76891 D26 1.33033 -0.00063 0.00000 -0.01956 -0.01950 1.31084 D27 -2.90042 -0.00039 0.00000 -0.01653 -0.01647 -2.91689 D28 0.93296 0.00045 0.00000 0.01785 0.01787 0.95082 D29 3.01003 0.00032 0.00000 0.02053 0.02054 3.03057 D30 -1.22073 0.00056 0.00000 0.02356 0.02357 -1.19716 D31 1.97105 -0.00018 0.00000 -0.08295 -0.08295 1.88810 D32 -2.18621 -0.00022 0.00000 -0.07853 -0.07853 -2.26474 D33 -0.07062 -0.00073 0.00000 -0.08404 -0.08405 -0.15466 D34 1.01494 0.00009 0.00000 0.00060 0.00061 1.01554 D35 3.11812 -0.00001 0.00000 -0.00124 -0.00124 3.11688 D36 -1.06680 0.00007 0.00000 -0.00040 -0.00040 -1.06720 D37 -3.09445 0.00023 0.00000 0.00687 0.00687 -3.08758 D38 -0.99126 0.00014 0.00000 0.00502 0.00502 -0.98624 D39 1.10700 0.00021 0.00000 0.00586 0.00586 1.11286 D40 -1.14559 -0.00001 0.00000 0.00278 0.00278 -1.14280 D41 0.95760 -0.00011 0.00000 0.00094 0.00093 0.95853 D42 3.05586 -0.00003 0.00000 0.00178 0.00177 3.05764 Item Value Threshold Converged? Maximum Force 0.009463 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.826319 0.001800 NO RMS Displacement 0.243421 0.001200 NO Predicted change in Energy=-4.402881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280123 -0.166119 -0.095055 2 1 0 -0.403134 -0.165944 0.991585 3 1 0 0.783803 -0.302853 -0.308698 4 6 0 -0.805689 1.117481 -0.724858 5 6 0 -0.045606 2.331543 -0.481270 6 6 0 -0.561059 3.614583 -1.063468 7 1 0 0.035782 4.473112 -0.760717 8 1 0 -0.510203 3.522615 -2.154729 9 1 0 -1.603901 3.784328 -0.792138 10 1 0 1.032345 2.217443 -0.530203 11 1 0 -1.871377 1.266651 -0.521330 12 1 0 -0.809505 -1.034629 -0.494251 13 1 0 -0.761406 1.001989 -1.900537 14 8 0 -0.731738 0.718353 -3.508834 15 6 0 0.553243 0.699771 -4.009140 16 1 0 0.885102 -0.325793 -4.286235 17 6 0 0.753397 1.590468 -5.247066 18 1 0 0.494356 2.629054 -5.018951 19 1 0 1.793165 1.565450 -5.596341 20 1 0 0.111480 1.258897 -6.069871 21 1 0 1.296690 1.037782 -3.248443 22 17 0 0.006879 2.755908 1.628485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093580 0.000000 3 H 1.093745 1.765870 0.000000 4 C 1.523319 2.180689 2.171871 0.000000 5 C 2.538204 2.921399 2.767263 1.452932 0.000000 6 C 3.912858 4.305875 4.210064 2.531801 1.500279 7 H 4.697379 4.978358 4.855275 3.459714 2.161257 8 H 4.231070 4.849352 4.440325 2.813630 2.105936 9 H 4.224257 4.497572 4.758140 2.784554 2.153022 10 H 2.755593 3.171273 2.542190 2.150855 1.085077 11 H 2.183261 2.548916 3.091688 1.095155 2.114010 12 H 1.092662 1.768462 1.763109 2.164433 3.451786 13 H 2.203605 3.139553 2.573759 1.182168 2.072294 14 O 3.555297 4.598232 3.685187 2.813413 3.498472 15 C 4.094426 5.164433 3.840792 3.578782 3.932832 16 H 4.353072 5.435116 3.978894 4.198240 4.733436 17 C 5.540485 6.583563 5.288957 4.806748 4.888804 18 H 5.714680 6.689099 5.555750 4.734365 4.579370 19 H 6.128703 7.156970 5.698118 5.539500 5.489256 20 H 6.154873 7.222130 6.006847 5.424976 5.692777 21 H 3.725530 4.724002 3.271462 3.285549 3.336589 22 Cl 3.404586 3.018439 3.703013 2.980426 2.152651 6 7 8 9 10 6 C 0.000000 7 H 1.088554 0.000000 8 H 1.096309 1.773362 0.000000 9 H 1.090850 1.778756 1.766727 0.000000 10 H 2.185248 2.476755 2.592684 3.077911 0.000000 11 H 2.742924 3.738443 3.100026 2.546287 3.055435 12 H 4.690512 5.578595 4.859551 4.893071 3.737602 13 H 2.750722 3.739438 2.545834 3.111231 2.563725 14 O 3.794350 4.715872 3.121948 4.188235 3.772466 15 C 4.291244 5.005808 3.540932 4.951451 3.825685 16 H 5.291897 6.014991 4.615240 5.941124 4.538448 17 C 4.829837 5.380700 3.859070 5.496932 4.766519 18 H 4.210821 4.662982 3.164073 4.858322 4.539573 19 H 5.503476 5.909835 4.580468 6.288390 5.164271 20 H 5.573656 6.206773 4.565003 6.097115 5.696905 21 H 3.855548 4.424948 3.261206 4.689390 2.974947 22 Cl 2.882098 2.942432 3.894601 3.084100 2.449787 11 12 13 14 15 11 H 0.000000 12 H 2.534599 0.000000 13 H 1.790054 2.475433 0.000000 14 O 3.244162 3.488081 1.633386 0.000000 15 C 4.285434 4.149659 2.503166 1.379067 0.000000 16 H 4.930371 4.213465 3.188346 2.075756 1.112966 17 C 5.415429 5.650048 3.720240 2.446969 1.538136 18 H 5.261315 5.966200 3.734807 2.726635 2.178376 19 H 6.266887 6.290121 4.527945 3.383842 2.192262 20 H 5.892206 6.098854 4.267467 2.749930 2.180457 21 H 4.186427 4.039371 2.460465 2.069869 1.116075 22 Cl 3.219851 4.420482 4.015033 5.575772 6.025697 16 17 18 19 20 16 H 0.000000 17 C 2.147696 0.000000 18 H 3.069312 1.094441 0.000000 19 H 2.473410 1.097149 1.775256 0.000000 20 H 2.508205 1.094992 1.768717 1.773773 0.000000 21 H 1.762315 2.143623 2.512088 2.457141 3.068236 22 Cl 6.726966 7.013468 6.666493 7.536983 7.843257 21 22 21 H 0.000000 22 Cl 5.329165 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 -0.775792 2.126305 -0.094526 2 1 0 -1.837690 2.387579 -0.089509 3 1 0 -0.443549 2.107105 -1.136410 4 6 0 -0.518178 0.789168 0.588263 5 6 0 -0.976417 -0.403944 -0.102759 6 6 0 -0.763833 -1.730579 0.564837 7 1 0 -1.208918 -2.550039 0.003291 8 1 0 0.318082 -1.897060 0.625144 9 1 0 -1.157894 -1.732131 1.582023 10 1 0 -0.807660 -0.408585 -1.174623 11 1 0 -0.843752 0.794172 1.633893 12 1 0 -0.229142 2.926777 0.409785 13 1 0 0.650421 0.626713 0.662452 14 8 0 2.276249 0.529144 0.785397 15 6 0 2.876974 0.308365 -0.436164 16 1 0 3.418221 1.205969 -0.810402 17 6 0 3.879833 -0.857885 -0.436212 18 1 0 3.389232 -1.786370 -0.127948 19 1 0 4.314559 -1.014105 -1.431372 20 1 0 4.698548 -0.663877 0.264553 21 1 0 2.125681 0.084068 -1.230439 22 17 0 -3.113626 -0.335409 -0.350838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5625011 0.5968967 0.5242367 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 442.6860273232 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 2.01D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.016774 0.005890 -0.018057 Ang= 2.90 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= 9441228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1516 353. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1353 1313. Error on total polarization charges = 0.02427 SCF Done: E(RB3LYP) = -772.721119473 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000324963 0.000007157 0.000987153 2 1 0.000128314 -0.000075038 -0.000045671 3 1 0.000069387 -0.000019608 -0.000169681 4 6 -0.002540375 -0.004439252 -0.009507733 5 6 0.002239951 0.006418438 0.012509573 6 6 0.000365454 -0.000560320 -0.001639934 7 1 0.000027871 -0.000052647 0.000039147 8 1 0.000209215 0.000051516 0.000364455 9 1 0.000078821 0.000016613 0.000131555 10 1 0.000005236 -0.000469573 -0.002683906 11 1 0.000271452 0.000375106 0.001629588 12 1 0.000046063 0.000196267 0.000078704 13 1 0.002333735 0.000709027 0.008167847 14 8 -0.001006116 -0.001457847 -0.006170958 15 6 -0.002308784 0.001247312 0.002160194 16 1 0.000453523 -0.000218015 -0.000331051 17 6 0.000421305 -0.000488642 -0.000320790 18 1 -0.000038262 0.000176895 0.000278989 19 1 0.000157576 0.000058814 -0.000133967 20 1 -0.000192971 -0.000084305 0.000322172 21 1 0.000555439 0.000080373 0.000500263 22 17 -0.000951870 -0.001472270 -0.006165950 ------------------------------------------------------------------- Cartesian Forces: Max 0.012509573 RMS 0.002758906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006358508 RMS 0.001179030 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01936 -0.00158 0.00044 0.00212 0.00276 Eigenvalues --- 0.00282 0.00555 0.01055 0.01674 0.02335 Eigenvalues --- 0.02809 0.03159 0.03727 0.04056 0.04329 Eigenvalues --- 0.04354 0.04415 0.04458 0.04528 0.04594 Eigenvalues --- 0.04895 0.05165 0.06102 0.06330 0.09223 Eigenvalues --- 0.09798 0.09868 0.11588 0.11623 0.11693 Eigenvalues --- 0.11992 0.12235 0.12449 0.13455 0.13756 Eigenvalues --- 0.14823 0.15428 0.15559 0.15730 0.17320 Eigenvalues --- 0.19313 0.22685 0.25794 0.26712 0.27265 Eigenvalues --- 0.29614 0.30161 0.32416 0.32474 0.32738 Eigenvalues --- 0.32902 0.32957 0.33051 0.33398 0.33877 Eigenvalues --- 0.34033 0.34682 0.35120 0.37514 0.39783 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.62642 -0.60696 0.15244 0.13499 -0.12918 A18 D25 D17 D26 A25 1 -0.11537 0.11244 -0.10312 0.09882 0.09881 RFO step: Lambda0=3.601108527D-03 Lambda=-1.74891539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.14685405 RMS(Int)= 0.03084209 Iteration 2 RMS(Cart)= 0.10435248 RMS(Int)= 0.00449927 Iteration 3 RMS(Cart)= 0.00628523 RMS(Int)= 0.00010770 Iteration 4 RMS(Cart)= 0.00003189 RMS(Int)= 0.00010660 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 -0.00006 0.00000 0.00027 0.00027 2.06684 R2 2.06688 0.00011 0.00000 -0.00049 -0.00049 2.06639 R3 2.87866 0.00024 0.00000 -0.00069 -0.00069 2.87796 R4 2.06483 -0.00022 0.00000 0.00006 0.00006 2.06489 R5 2.74564 0.00471 0.00000 -0.00742 -0.00742 2.73822 R6 2.06954 0.00009 0.00000 -0.00008 -0.00008 2.06946 R7 2.23397 -0.00445 0.00000 0.02242 0.02241 2.25639 R8 2.83512 -0.00024 0.00000 -0.00212 -0.00212 2.83300 R9 2.05050 0.00017 0.00000 0.00009 0.00009 2.05059 R10 4.06792 -0.00636 0.00000 0.05807 0.05807 4.12599 R11 2.05707 -0.00003 0.00000 -0.00023 -0.00023 2.05684 R12 2.07172 -0.00035 0.00000 0.00024 0.00024 2.07197 R13 2.06141 -0.00003 0.00000 -0.00010 -0.00010 2.06131 R14 3.08665 0.00371 0.00000 -0.25753 -0.25753 2.82913 R15 2.60606 -0.00175 0.00000 0.00559 0.00559 2.61164 R16 2.10320 0.00042 0.00000 -0.00233 -0.00233 2.10088 R17 2.90666 -0.00028 0.00000 -0.00073 -0.00073 2.90593 R18 2.10908 0.00074 0.00000 -0.00286 -0.00286 2.10622 R19 2.06819 0.00023 0.00000 -0.00027 -0.00027 2.06793 R20 2.07331 0.00020 0.00000 0.00021 0.00021 2.07352 R21 2.06923 -0.00011 0.00000 0.00051 0.00051 2.06975 A1 1.87919 -0.00001 0.00000 0.00061 0.00061 1.87980 A2 1.95182 0.00021 0.00000 -0.00068 -0.00068 1.95114 A3 1.88457 -0.00003 0.00000 -0.00083 -0.00083 1.88374 A4 1.93927 -0.00015 0.00000 0.00114 0.00114 1.94040 A5 1.87606 0.00004 0.00000 -0.00022 -0.00022 1.87584 A6 1.93004 -0.00007 0.00000 -0.00003 -0.00003 1.93001 A7 2.04238 -0.00063 0.00000 0.00327 0.00326 2.04563 A8 1.95376 0.00001 0.00000 -0.00112 -0.00142 1.95234 A9 1.89223 0.00010 0.00000 0.00458 0.00455 1.89678 A10 1.94345 -0.00020 0.00000 0.00468 0.00496 1.94841 A11 1.80161 0.00051 0.00000 -0.00658 -0.00654 1.79507 A12 1.80759 0.00040 0.00000 -0.00658 -0.00656 1.80103 A13 2.05987 0.00027 0.00000 0.00730 0.00726 2.06713 A14 2.00896 -0.00038 0.00000 0.00227 0.00222 2.01118 A15 1.91962 -0.00057 0.00000 0.00142 0.00145 1.92107 A16 1.99736 -0.00055 0.00000 0.00129 0.00123 1.99859 A17 1.79273 0.00046 0.00000 -0.00799 -0.00798 1.78474 A18 1.61151 0.00108 0.00000 -0.01067 -0.01067 1.60084 A19 1.95863 -0.00008 0.00000 -0.00030 -0.00030 1.95833 A20 1.87401 -0.00006 0.00000 -0.00125 -0.00125 1.87276 A21 1.94443 -0.00003 0.00000 0.00153 0.00153 1.94596 A22 1.89396 0.00000 0.00000 -0.00214 -0.00215 1.89182 A23 1.90949 0.00002 0.00000 0.00049 0.00049 1.90998 A24 1.88072 0.00016 0.00000 0.00162 0.00161 1.88234 A25 1.95679 -0.00537 0.00000 0.06071 0.06071 2.01750 A26 1.96121 0.00025 0.00000 -0.00359 -0.00359 1.95762 A27 1.98824 0.00011 0.00000 -0.00021 -0.00021 1.98803 A28 1.94909 0.00000 0.00000 -0.00018 -0.00018 1.94891 A29 1.86965 -0.00039 0.00000 0.00075 0.00075 1.87040 A30 1.82363 -0.00005 0.00000 0.00276 0.00276 1.82638 A31 1.86136 0.00004 0.00000 0.00094 0.00094 1.86230 A32 1.92941 -0.00031 0.00000 0.00233 0.00232 1.93173 A33 1.94586 0.00031 0.00000 -0.00229 -0.00229 1.94357 A34 1.93171 -0.00045 0.00000 -0.00055 -0.00055 1.93116 A35 1.88841 0.00004 0.00000 -0.00334 -0.00334 1.88507 A36 1.88096 0.00026 0.00000 0.00360 0.00359 1.88456 A37 1.88541 0.00016 0.00000 0.00035 0.00034 1.88576 A38 3.21975 -0.00048 0.00000 0.04393 0.04406 3.26381 A39 3.15318 0.00078 0.00000 0.09789 0.09789 3.25107 D1 1.22947 -0.00047 0.00000 0.00627 0.00630 1.23577 D2 -1.04373 0.00042 0.00000 -0.00265 -0.00274 -1.04647 D3 -3.02680 -0.00013 0.00000 0.00321 0.00327 -3.02353 D4 -0.87092 -0.00050 0.00000 0.00518 0.00521 -0.86571 D5 3.13906 0.00039 0.00000 -0.00374 -0.00383 3.13523 D6 1.15599 -0.00016 0.00000 0.00212 0.00218 1.15817 D7 -2.95283 -0.00041 0.00000 0.00474 0.00477 -2.94805 D8 1.05716 0.00048 0.00000 -0.00418 -0.00427 1.05289 D9 -0.92591 -0.00008 0.00000 0.00168 0.00174 -0.92417 D10 -3.11642 -0.00030 0.00000 0.00496 0.00500 -3.11142 D11 0.72192 0.00084 0.00000 -0.01046 -0.01044 0.71148 D12 -1.06889 0.00005 0.00000 0.00050 0.00053 -1.06836 D13 -0.83841 -0.00108 0.00000 0.01113 0.01105 -0.82736 D14 2.99992 0.00006 0.00000 -0.00429 -0.00439 2.99554 D15 1.20912 -0.00073 0.00000 0.00667 0.00658 1.21570 D16 1.09059 -0.00044 0.00000 0.00213 0.00219 1.09279 D17 -1.35426 0.00070 0.00000 -0.01329 -0.01324 -1.36750 D18 3.13813 -0.00009 0.00000 -0.00234 -0.00227 3.13585 D19 -1.23609 -0.00014 0.00000 0.32225 0.32263 -0.91346 D20 0.94587 -0.00028 0.00000 0.35395 0.35433 1.30020 D21 2.98860 -0.00033 0.00000 0.34826 0.34750 -2.94709 D22 3.06497 0.00027 0.00000 -0.02432 -0.02433 3.04064 D23 -1.13847 0.00018 0.00000 -0.02793 -0.02794 -1.16641 D24 0.91699 0.00032 0.00000 -0.02588 -0.02589 0.89110 D25 -0.76891 -0.00080 0.00000 -0.00864 -0.00864 -0.77755 D26 1.31084 -0.00089 0.00000 -0.01226 -0.01225 1.29858 D27 -2.91689 -0.00075 0.00000 -0.01020 -0.01020 -2.92709 D28 0.95082 0.00049 0.00000 -0.02434 -0.02433 0.92649 D29 3.03057 0.00041 0.00000 -0.02795 -0.02794 3.00262 D30 -1.19716 0.00054 0.00000 -0.02590 -0.02589 -1.22305 D31 1.88810 0.00021 0.00000 0.11915 0.11915 2.00724 D32 -2.26474 -0.00003 0.00000 0.11718 0.11718 -2.14755 D33 -0.15466 0.00011 0.00000 0.11813 0.11813 -0.03653 D34 1.01554 -0.00002 0.00000 0.03329 0.03329 1.04883 D35 3.11688 0.00003 0.00000 0.02911 0.02911 -3.13719 D36 -1.06720 0.00014 0.00000 0.02766 0.02766 -1.03955 D37 -3.08758 0.00009 0.00000 0.02907 0.02907 -3.05851 D38 -0.98624 0.00014 0.00000 0.02490 0.02490 -0.96134 D39 1.11286 0.00025 0.00000 0.02344 0.02344 1.13630 D40 -1.14280 -0.00012 0.00000 0.03296 0.03296 -1.10984 D41 0.95853 -0.00008 0.00000 0.02879 0.02879 0.98732 D42 3.05764 0.00004 0.00000 0.02733 0.02733 3.08497 Item Value Threshold Converged? Maximum Force 0.006359 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.919250 0.001800 NO RMS Displacement 0.235194 0.001200 NO Predicted change in Energy= 1.005172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132910 -0.106161 -0.197873 2 1 0 -0.281144 -0.176102 0.883500 3 1 0 0.942958 -0.145841 -0.389294 4 6 0 -0.747372 1.163646 -0.771817 5 6 0 -0.095936 2.417881 -0.452217 6 6 0 -0.700090 3.688408 -0.970131 7 1 0 -0.190582 4.571434 -0.588886 8 1 0 -0.600101 3.675657 -2.061926 9 1 0 -1.762793 3.751604 -0.732413 10 1 0 0.988735 2.394133 -0.472679 11 1 0 -1.826524 1.211825 -0.591887 12 1 0 -0.580732 -0.990968 -0.656728 13 1 0 -0.671323 1.120801 -1.962652 14 8 0 -0.744329 0.889616 -3.440000 15 6 0 0.449213 0.556276 -4.051825 16 1 0 0.432320 -0.473158 -4.471274 17 6 0 0.850472 1.505026 -5.193551 18 1 0 0.967137 2.528030 -4.822950 19 1 0 1.799665 1.199928 -5.651725 20 1 0 0.083710 1.514179 -5.975596 21 1 0 1.295847 0.551336 -3.326958 22 17 0 -0.113718 2.742538 1.706817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093724 0.000000 3 H 1.093485 1.766167 0.000000 4 C 1.522953 2.179993 2.172164 0.000000 5 C 2.537095 2.923558 2.766935 1.449005 0.000000 6 C 3.913673 4.306496 4.211703 2.532980 1.499158 7 H 4.694264 4.971440 4.855660 3.457816 2.159960 8 H 4.242065 4.859353 4.447761 2.827767 2.104126 9 H 4.221920 4.498148 4.756984 2.780316 2.153077 10 H 2.754102 3.171423 2.541754 2.148871 1.085124 11 H 2.181895 2.547805 3.091009 1.095110 2.114004 12 H 1.092692 1.768067 1.762780 2.164111 3.449218 13 H 2.215800 3.151948 2.585680 1.194029 2.072413 14 O 3.446273 4.476935 3.636746 2.682220 3.418019 15 C 3.953560 5.042542 3.761766 3.543891 4.089002 16 H 4.326214 5.410256 4.126796 4.213879 4.978953 17 C 5.340390 6.406036 5.080827 4.713955 4.920288 18 H 5.435109 6.436933 5.177594 4.605731 4.499507 19 H 5.931713 6.995168 5.498929 5.504744 5.666709 20 H 6.004541 7.073709 5.890734 5.281371 5.599701 21 H 3.502117 4.554560 3.039812 3.328424 3.699349 22 Cl 3.426849 3.037160 3.721958 3.006333 2.183379 6 7 8 9 10 6 C 0.000000 7 H 1.088431 0.000000 8 H 1.096438 1.771997 0.000000 9 H 1.090799 1.778924 1.767831 0.000000 10 H 2.185117 2.478897 2.586969 3.079139 0.000000 11 H 2.746887 3.736748 3.120191 2.544462 3.055772 12 H 4.691378 5.576480 4.873638 4.888250 3.735774 13 H 2.752913 3.745025 2.557775 3.102566 2.568498 14 O 3.733021 4.689486 3.111577 4.069309 3.751276 15 C 4.541804 5.340672 3.845945 5.110928 4.059444 16 H 5.555086 6.396002 4.907495 6.053611 4.951738 17 C 5.000867 5.629351 4.077116 5.637199 4.805856 18 H 4.355495 4.841809 3.375876 5.067755 4.352385 19 H 5.861623 6.400037 4.977426 6.588003 5.376453 20 H 5.513282 6.199894 4.522874 5.992212 5.645837 21 H 4.402228 5.086029 3.867338 5.131146 3.411323 22 Cl 2.899061 2.936157 3.912889 3.112476 2.467183 11 12 13 14 15 11 H 0.000000 12 H 2.531502 0.000000 13 H 1.794929 2.484595 0.000000 14 O 3.063775 3.363029 1.497109 0.000000 15 C 4.192839 3.870586 2.436993 1.382023 0.000000 16 H 4.794913 3.980598 3.170476 2.074892 1.111735 17 C 5.331753 5.372253 3.591963 2.448890 1.537750 18 H 5.238209 5.668920 3.584153 2.743368 2.179609 19 H 6.225058 5.951160 4.440867 3.385251 2.190362 20 H 5.720553 5.916722 4.102260 2.739520 2.179924 21 H 4.203102 3.609762 2.460768 2.071118 1.114561 22 Cl 3.249742 4.443367 4.050426 5.506425 6.185352 16 17 18 19 20 16 H 0.000000 17 C 2.147032 0.000000 18 H 3.068686 1.094300 0.000000 19 H 2.462176 1.097258 1.773084 0.000000 20 H 2.516748 1.095264 1.771137 1.774303 0.000000 21 H 1.762023 2.142908 2.500673 2.465572 3.067838 22 Cl 6.986247 7.076452 6.622093 7.758145 7.782500 21 22 21 H 0.000000 22 Cl 5.668079 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 -0.594545 2.069215 -0.060365 2 1 0 -1.628638 2.423212 -0.020751 3 1 0 -0.287887 2.055049 -1.109875 4 6 0 -0.443044 0.693762 0.575687 5 6 0 -1.011789 -0.432149 -0.137383 6 6 0 -0.913130 -1.793478 0.482718 7 1 0 -1.458047 -2.544876 -0.085743 8 1 0 0.147694 -2.070415 0.494305 9 1 0 -1.269003 -1.789753 1.513826 10 1 0 -0.872352 -0.416428 -1.213396 11 1 0 -0.741265 0.696694 1.629405 12 1 0 0.031724 2.801682 0.454664 13 1 0 0.718179 0.419661 0.621910 14 8 0 2.188178 0.251562 0.850343 15 6 0 2.987681 0.409077 -0.265887 16 1 0 3.659381 1.290743 -0.179629 17 6 0 3.874596 -0.808756 -0.574008 18 1 0 3.261880 -1.697317 -0.754368 19 1 0 4.493730 -0.637397 -1.463550 20 1 0 4.541865 -1.023397 0.267588 21 1 0 2.382495 0.604386 -1.181229 22 17 0 -3.169635 -0.173551 -0.347087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6672078 0.5862048 0.5203374 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 442.4738770539 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.95D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998881 -0.044779 0.003099 0.014894 Ang= -5.42 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= 9612300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1549 765. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-14 for 1329 1317. Error on total polarization charges = 0.02429 SCF Done: E(RB3LYP) = -772.718602090 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000524503 0.000354906 0.000158465 2 1 0.000146424 -0.000092908 0.000188747 3 1 0.000283557 -0.000042437 0.000000333 4 6 0.001702395 0.002418918 0.003742992 5 6 -0.001503066 -0.000864340 0.007278973 6 6 0.000474256 -0.000177306 -0.001456479 7 1 0.000003095 0.000083304 0.000104064 8 1 -0.000419432 0.000426019 0.000367017 9 1 0.000020649 0.000061052 0.000100200 10 1 0.000255223 -0.000233860 -0.002075949 11 1 0.000081410 0.000546000 0.000485325 12 1 -0.000032607 -0.000088580 -0.000005032 13 1 0.001135090 -0.001924485 0.001059579 14 8 -0.001791199 -0.000832342 -0.010150922 15 6 0.000672416 0.001000005 0.001823304 16 1 0.000025439 -0.000071109 -0.000076780 17 6 0.000301620 -0.000537000 -0.000471376 18 1 -0.000393381 0.000148269 0.000226848 19 1 -0.000077155 -0.000043518 -0.000029615 20 1 0.000087789 0.000042013 0.000399632 21 1 -0.000189526 -0.000091678 0.000185300 22 17 -0.000258492 -0.000080925 -0.001854626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010150922 RMS 0.001782270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008151451 RMS 0.001277501 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01901 -0.00087 0.00033 0.00190 0.00234 Eigenvalues --- 0.00281 0.00555 0.01444 0.01702 0.02328 Eigenvalues --- 0.02813 0.03225 0.03732 0.04060 0.04339 Eigenvalues --- 0.04367 0.04444 0.04469 0.04528 0.04782 Eigenvalues --- 0.04912 0.05521 0.06103 0.06337 0.09232 Eigenvalues --- 0.09800 0.09876 0.11590 0.11624 0.11695 Eigenvalues --- 0.11993 0.12241 0.12450 0.13478 0.13776 Eigenvalues --- 0.14989 0.15544 0.15726 0.16739 0.17663 Eigenvalues --- 0.19335 0.22689 0.25795 0.26716 0.27265 Eigenvalues --- 0.29615 0.30177 0.32417 0.32475 0.32738 Eigenvalues --- 0.32903 0.32957 0.33051 0.33398 0.33877 Eigenvalues --- 0.34036 0.34683 0.35122 0.37520 0.39840 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.67594 -0.54369 0.19844 0.14685 -0.13533 D25 A18 D26 D17 D27 1 0.12420 -0.12056 0.11214 -0.10734 0.10620 RFO step: Lambda0=1.437128014D-03 Lambda=-1.95236373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.14084689 RMS(Int)= 0.04100572 Iteration 2 RMS(Cart)= 0.12582813 RMS(Int)= 0.00791012 Iteration 3 RMS(Cart)= 0.02143574 RMS(Int)= 0.00031241 Iteration 4 RMS(Cart)= 0.00033095 RMS(Int)= 0.00026492 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00018 0.00000 -0.00043 -0.00043 2.06641 R2 2.06639 0.00028 0.00000 -0.00001 -0.00001 2.06637 R3 2.87796 -0.00004 0.00000 -0.00228 -0.00228 2.87568 R4 2.06489 0.00008 0.00000 -0.00071 -0.00071 2.06418 R5 2.73822 -0.00070 0.00000 -0.02245 -0.02245 2.71578 R6 2.06946 0.00002 0.00000 -0.00100 -0.00100 2.06846 R7 2.25639 0.00710 0.00000 0.03510 0.03510 2.29148 R8 2.83300 0.00061 0.00000 -0.01259 -0.01259 2.82041 R9 2.05059 0.00031 0.00000 -0.00156 -0.00156 2.04903 R10 4.12599 -0.00185 0.00000 0.24005 0.24005 4.36604 R11 2.05684 0.00012 0.00000 -0.00065 -0.00065 2.05618 R12 2.07197 -0.00041 0.00000 0.00154 0.00154 2.07351 R13 2.06131 -0.00001 0.00000 -0.00066 -0.00066 2.06065 R14 2.82913 0.00815 0.00000 0.01245 0.01245 2.84158 R15 2.61164 -0.00073 0.00000 -0.00073 -0.00073 2.61092 R16 2.10088 0.00010 0.00000 -0.00018 -0.00018 2.10070 R17 2.90593 -0.00039 0.00000 -0.00304 -0.00304 2.90289 R18 2.10622 -0.00004 0.00000 0.00071 0.00071 2.10693 R19 2.06793 0.00016 0.00000 0.00056 0.00056 2.06849 R20 2.07352 -0.00005 0.00000 -0.00072 -0.00072 2.07280 R21 2.06975 -0.00033 0.00000 -0.00110 -0.00110 2.06865 A1 1.87980 -0.00015 0.00000 0.00020 0.00019 1.87999 A2 1.95114 0.00020 0.00000 -0.00626 -0.00627 1.94488 A3 1.88374 -0.00007 0.00000 0.00261 0.00261 1.88635 A4 1.94040 0.00002 0.00000 0.00050 0.00049 1.94090 A5 1.87584 -0.00002 0.00000 0.00181 0.00181 1.87765 A6 1.93001 0.00001 0.00000 0.00148 0.00148 1.93149 A7 2.04563 -0.00054 0.00000 0.00538 0.00532 2.05096 A8 1.95234 0.00039 0.00000 0.01026 0.01021 1.96255 A9 1.89678 -0.00092 0.00000 -0.00577 -0.00574 1.89104 A10 1.94841 -0.00047 0.00000 0.00789 0.00757 1.95598 A11 1.79507 0.00165 0.00000 -0.01362 -0.01362 1.78145 A12 1.80103 0.00005 0.00000 -0.00935 -0.00929 1.79174 A13 2.06713 0.00032 0.00000 0.02184 0.02064 2.08776 A14 2.01118 -0.00061 0.00000 0.01688 0.01538 2.02656 A15 1.92107 0.00045 0.00000 -0.01030 -0.00989 1.91118 A16 1.99859 -0.00017 0.00000 0.01765 0.01614 2.01473 A17 1.78474 -0.00046 0.00000 -0.02907 -0.02866 1.75608 A18 1.60084 0.00065 0.00000 -0.04801 -0.04768 1.55316 A19 1.95833 -0.00017 0.00000 0.00130 0.00128 1.95961 A20 1.87276 0.00087 0.00000 -0.00589 -0.00589 1.86687 A21 1.94596 -0.00013 0.00000 0.00365 0.00364 1.94960 A22 1.89182 -0.00023 0.00000 -0.00013 -0.00013 1.89168 A23 1.90998 -0.00003 0.00000 0.00456 0.00454 1.91452 A24 1.88234 -0.00031 0.00000 -0.00405 -0.00405 1.87829 A25 2.01750 -0.00516 0.00000 -0.12649 -0.12649 1.89100 A26 1.95762 0.00012 0.00000 -0.00103 -0.00102 1.95659 A27 1.98803 -0.00020 0.00000 -0.00511 -0.00511 1.98292 A28 1.94891 -0.00019 0.00000 0.00033 0.00034 1.94925 A29 1.87040 -0.00010 0.00000 0.00275 0.00274 1.87314 A30 1.82638 -0.00005 0.00000 -0.00081 -0.00082 1.82557 A31 1.86230 0.00043 0.00000 0.00453 0.00452 1.86682 A32 1.93173 -0.00035 0.00000 -0.00456 -0.00457 1.92716 A33 1.94357 0.00016 0.00000 0.00388 0.00388 1.94745 A34 1.93116 -0.00023 0.00000 -0.00271 -0.00273 1.92844 A35 1.88507 0.00027 0.00000 0.00415 0.00415 1.88922 A36 1.88456 0.00007 0.00000 -0.00323 -0.00325 1.88130 A37 1.88576 0.00010 0.00000 0.00258 0.00258 1.88834 A38 3.26381 -0.00110 0.00000 -0.05940 -0.05945 3.20435 A39 3.25107 -0.00174 0.00000 0.00662 0.00665 3.25772 D1 1.23577 -0.00070 0.00000 0.00614 0.00614 1.24191 D2 -1.04647 0.00013 0.00000 -0.02135 -0.02135 -1.06782 D3 -3.02353 0.00040 0.00000 -0.01227 -0.01227 -3.03580 D4 -0.86571 -0.00066 0.00000 0.00982 0.00983 -0.85589 D5 3.13523 0.00017 0.00000 -0.01766 -0.01766 3.11757 D6 1.15817 0.00044 0.00000 -0.00858 -0.00859 1.14959 D7 -2.94805 -0.00065 0.00000 0.00627 0.00627 -2.94178 D8 1.05289 0.00018 0.00000 -0.02122 -0.02122 1.03167 D9 -0.92417 0.00045 0.00000 -0.01214 -0.01214 -0.93631 D10 -3.11142 0.00001 0.00000 0.03625 0.03641 -3.07501 D11 0.71148 0.00073 0.00000 -0.05106 -0.05125 0.66023 D12 -1.06836 -0.00002 0.00000 0.00445 0.00441 -1.06394 D13 -0.82736 -0.00042 0.00000 0.06478 0.06503 -0.76233 D14 2.99554 0.00030 0.00000 -0.02253 -0.02263 2.97290 D15 1.21570 -0.00045 0.00000 0.03297 0.03303 1.24873 D16 1.09279 0.00029 0.00000 0.05027 0.05041 1.14319 D17 -1.36750 0.00101 0.00000 -0.03704 -0.03726 -1.40476 D18 3.13585 0.00026 0.00000 0.01846 0.01841 -3.12893 D19 -0.91346 0.00027 0.00000 -0.41061 -0.41066 -1.32412 D20 1.30020 -0.00050 0.00000 -0.41436 -0.41463 0.88557 D21 -2.94709 -0.00031 0.00000 -0.42541 -0.42509 2.91101 D22 3.04064 0.00034 0.00000 -0.01324 -0.01344 3.02720 D23 -1.16641 0.00051 0.00000 -0.01641 -0.01661 -1.18302 D24 0.89110 0.00059 0.00000 -0.02287 -0.02308 0.86802 D25 -0.77755 -0.00054 0.00000 0.07316 0.07336 -0.70419 D26 1.29858 -0.00037 0.00000 0.06999 0.07018 1.36876 D27 -2.92709 -0.00029 0.00000 0.06353 0.06371 -2.86338 D28 0.92649 -0.00008 0.00000 0.00943 0.00944 0.93594 D29 3.00262 0.00010 0.00000 0.00626 0.00627 3.00889 D30 -1.22305 0.00018 0.00000 -0.00020 -0.00020 -1.22325 D31 2.00724 -0.00008 0.00000 -0.03299 -0.03299 1.97425 D32 -2.14755 -0.00027 0.00000 -0.03399 -0.03399 -2.18154 D33 -0.03653 0.00002 0.00000 -0.03151 -0.03151 -0.06804 D34 1.04883 -0.00018 0.00000 -0.03024 -0.03023 1.01860 D35 -3.13719 0.00003 0.00000 -0.02549 -0.02549 3.12050 D36 -1.03955 0.00011 0.00000 -0.02149 -0.02149 -1.06104 D37 -3.05851 -0.00024 0.00000 -0.03298 -0.03297 -3.09148 D38 -0.96134 -0.00002 0.00000 -0.02823 -0.02823 -0.98958 D39 1.13630 0.00006 0.00000 -0.02422 -0.02423 1.11207 D40 -1.10984 -0.00014 0.00000 -0.03063 -0.03061 -1.14046 D41 0.98732 0.00008 0.00000 -0.02588 -0.02588 0.96144 D42 3.08497 0.00016 0.00000 -0.02187 -0.02188 3.06309 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 1.060380 0.001800 NO RMS Displacement 0.273716 0.001200 NO Predicted change in Energy=-6.896216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283265 -0.174280 -0.081124 2 1 0 -0.444612 -0.122954 0.999185 3 1 0 0.786061 -0.327235 -0.250945 4 6 0 -0.776499 1.085671 -0.777511 5 6 0 -0.021430 2.292354 -0.579717 6 6 0 -0.509700 3.573195 -1.170124 7 1 0 0.086442 4.426795 -0.854035 8 1 0 -0.424861 3.476299 -2.259795 9 1 0 -1.559614 3.751078 -0.935343 10 1 0 1.056195 2.179634 -0.538215 11 1 0 -1.850653 1.245572 -0.640644 12 1 0 -0.806852 -1.054614 -0.460630 13 1 0 -0.682776 0.921381 -1.975270 14 8 0 -0.749383 0.641839 -3.451255 15 6 0 0.533340 0.693637 -3.962003 16 1 0 0.883648 -0.300686 -4.314637 17 6 0 0.690229 1.675532 -5.132900 18 1 0 0.406008 2.686501 -4.824192 19 1 0 1.724046 1.705913 -5.498192 20 1 0 0.041811 1.385433 -5.965802 21 1 0 1.274438 0.993227 -3.184760 22 17 0 -0.010069 2.835798 1.665843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093496 0.000000 3 H 1.093478 1.766101 0.000000 4 C 1.521746 2.174298 2.171444 0.000000 5 C 2.530105 2.916458 2.760865 1.437127 0.000000 6 C 3.909061 4.286217 4.211560 2.532410 1.492495 7 H 4.680167 4.941322 4.842931 3.451613 2.154699 8 H 4.253631 4.855508 4.468633 2.834769 2.094551 9 H 4.215114 4.471437 4.754285 2.782548 2.149501 10 H 2.746633 3.149275 2.537693 2.147739 1.084299 11 H 2.187635 2.557118 3.094810 1.094582 2.108441 12 H 1.092318 1.769256 1.763639 2.163829 3.439952 13 H 2.224381 3.161446 2.586469 1.212602 2.065070 14 O 3.498728 4.525949 3.679494 2.710467 3.391142 15 C 4.059722 5.122167 3.857201 3.465596 3.782000 16 H 4.393210 5.480197 4.064950 4.146002 4.636017 17 C 5.467169 6.490368 5.277665 4.633427 4.649560 18 H 5.581743 6.521373 5.490139 4.509612 4.284113 19 H 6.075282 7.089693 5.705008 5.377942 5.251857 20 H 6.096542 7.143031 6.012215 5.260975 5.462273 21 H 3.663614 4.659012 3.254136 3.163817 3.186418 22 Cl 3.491002 3.063899 3.783209 3.101667 2.310411 6 7 8 9 10 6 C 0.000000 7 H 1.088086 0.000000 8 H 1.097255 1.772296 0.000000 9 H 1.090451 1.781208 1.765599 0.000000 10 H 2.189371 2.467772 2.615091 3.077272 0.000000 11 H 2.737943 3.730691 3.103333 2.539510 3.054952 12 H 4.691300 5.567638 4.889999 4.887400 3.733273 13 H 2.776748 3.759893 2.583618 3.139662 2.583088 14 O 3.722076 4.665838 3.091772 4.080889 3.756424 15 C 4.144197 4.878078 3.399833 4.784252 3.768804 16 H 5.180379 5.912730 4.494462 5.814288 4.521407 17 C 4.554618 5.122762 3.569442 5.195110 4.636720 18 H 3.870007 4.346595 2.808959 4.485548 4.364544 19 H 5.216180 5.626112 4.270747 5.982033 5.027107 20 H 5.299905 5.948280 4.280654 5.785012 5.578390 21 H 3.728021 4.316597 3.147828 4.549447 2.908503 22 Cl 2.972557 2.981673 3.999116 3.163067 2.534826 11 12 13 14 15 11 H 0.000000 12 H 2.532347 0.000000 13 H 1.802850 2.492807 0.000000 14 O 3.078446 3.438764 1.503699 0.000000 15 C 4.125468 4.136679 2.340494 1.381638 0.000000 16 H 4.833792 4.275461 3.069164 2.073782 1.111641 17 C 5.178930 5.614718 3.524842 2.443140 1.536142 18 H 4.966978 5.874321 3.523840 2.720390 2.175106 19 H 6.048650 6.277180 4.338117 3.382315 2.191429 20 H 5.653167 6.081199 4.082244 2.738954 2.176096 21 H 4.037623 3.993283 2.301893 2.071314 1.114937 22 Cl 3.352081 4.504671 4.168361 5.616470 6.046221 16 17 18 19 20 16 H 0.000000 17 C 2.147651 0.000000 18 H 3.067747 1.094596 0.000000 19 H 2.476594 1.096876 1.775684 0.000000 20 H 2.505601 1.094683 1.768811 1.775185 0.000000 21 H 1.761689 2.145248 2.511789 2.462120 3.067147 22 Cl 6.811931 6.932499 6.505072 7.457023 7.768414 21 22 21 H 0.000000 22 Cl 5.345407 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 -0.761632 2.146915 -0.123801 2 1 0 -1.830707 2.370340 -0.070008 3 1 0 -0.477101 2.134082 -1.179534 4 6 0 -0.435823 0.822055 0.550220 5 6 0 -0.864268 -0.381063 -0.108776 6 6 0 -0.645612 -1.701650 0.551361 7 1 0 -1.114129 -2.518161 0.005713 8 1 0 0.437751 -1.874681 0.570191 9 1 0 -0.997525 -1.699744 1.583464 10 1 0 -0.793175 -0.383825 -1.190738 11 1 0 -0.690585 0.820954 1.614741 12 1 0 -0.219649 2.966103 0.354051 13 1 0 0.769206 0.687582 0.565222 14 8 0 2.258929 0.616788 0.757121 15 6 0 2.839267 0.301879 -0.456536 16 1 0 3.450994 1.139022 -0.857445 17 6 0 3.742215 -0.939717 -0.403089 18 1 0 3.173981 -1.810729 -0.061638 19 1 0 4.167940 -1.171618 -1.387020 20 1 0 4.567955 -0.783127 0.298313 21 1 0 2.072176 0.112564 -1.243185 22 17 0 -3.166674 -0.377269 -0.300904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5320723 0.6095832 0.5296667 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 442.3742513111 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.96D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998281 0.056044 -0.008026 -0.015138 Ang= 6.72 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= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1094 226. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-15 for 1322 1279. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -772.719406748 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000206710 -0.000370638 -0.000364521 2 1 0.000019014 -0.000015058 0.000055198 3 1 0.000077443 0.000003310 -0.000029654 4 6 0.003824076 0.003863302 0.004825800 5 6 -0.001860795 -0.003459296 0.002476407 6 6 0.000169149 -0.000018785 -0.001394278 7 1 -0.000098935 0.000042302 0.000099198 8 1 0.000038629 0.000473742 -0.000006539 9 1 0.000001369 0.000153291 0.000137027 10 1 0.000070170 -0.000206666 -0.000784196 11 1 0.000242637 0.000108533 -0.000685585 12 1 0.000076918 -0.000151235 0.000022807 13 1 -0.001926483 0.000210763 -0.004632331 14 8 -0.000582294 -0.001048782 -0.000135472 15 6 0.001486026 0.000197818 0.000051587 16 1 -0.000096404 0.000316982 0.000401153 17 6 -0.000422687 0.000250745 0.000083120 18 1 0.000138238 -0.000070897 0.000007607 19 1 -0.000231628 -0.000172612 0.000093871 20 1 0.000087011 0.000010164 0.000149588 21 1 -0.000553711 0.000114217 0.000532902 22 17 -0.000251031 -0.000231199 -0.000903687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825800 RMS 0.001287125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706429 RMS 0.000844542 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02415 -0.00166 0.00051 0.00184 0.00230 Eigenvalues --- 0.00288 0.00597 0.01459 0.01971 0.02423 Eigenvalues --- 0.02817 0.03277 0.03734 0.04059 0.04339 Eigenvalues --- 0.04367 0.04445 0.04469 0.04529 0.04790 Eigenvalues --- 0.04926 0.06083 0.06160 0.06463 0.09230 Eigenvalues --- 0.09800 0.09885 0.11590 0.11626 0.11697 Eigenvalues --- 0.11993 0.12241 0.12453 0.13485 0.13776 Eigenvalues --- 0.14994 0.15545 0.15726 0.16790 0.17682 Eigenvalues --- 0.19333 0.22689 0.25795 0.26717 0.27266 Eigenvalues --- 0.29622 0.30196 0.32417 0.32475 0.32738 Eigenvalues --- 0.32903 0.32957 0.33052 0.33398 0.33877 Eigenvalues --- 0.34036 0.34684 0.35124 0.37522 0.39936 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D11 D13 1 -0.62452 0.61049 -0.23030 0.13353 -0.12998 D17 R5 D25 A18 D27 1 0.10897 0.10587 -0.10477 0.10294 -0.09450 RFO step: Lambda0=9.333349516D-05 Lambda=-3.27336540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.22590978 RMS(Int)= 0.04678046 Iteration 2 RMS(Cart)= 0.13821053 RMS(Int)= 0.01240116 Iteration 3 RMS(Cart)= 0.04288480 RMS(Int)= 0.00078650 Iteration 4 RMS(Cart)= 0.00131940 RMS(Int)= 0.00035049 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00035049 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06641 0.00005 0.00000 0.00087 0.00087 2.06728 R2 2.06637 0.00009 0.00000 0.00093 0.00093 2.06730 R3 2.87568 0.00029 0.00000 0.00100 0.00100 2.87668 R4 2.06418 0.00007 0.00000 0.00011 0.00011 2.06429 R5 2.71578 -0.00382 0.00000 0.00052 0.00051 2.71629 R6 2.06846 -0.00031 0.00000 0.00045 0.00045 2.06891 R7 2.29148 0.00328 0.00000 0.00976 0.00976 2.30124 R8 2.82041 0.00102 0.00000 0.01294 0.01295 2.83335 R9 2.04903 0.00006 0.00000 0.00114 0.00114 2.05016 R10 4.36604 -0.00093 0.00000 -0.15964 -0.15964 4.20640 R11 2.05618 0.00000 0.00000 0.00110 0.00110 2.05728 R12 2.07351 -0.00004 0.00000 -0.00263 -0.00263 2.07089 R13 2.06065 0.00006 0.00000 0.00081 0.00081 2.06147 R14 2.84158 -0.00107 0.00000 -0.03527 -0.03526 2.80632 R15 2.61092 -0.00010 0.00000 -0.00213 -0.00213 2.60878 R16 2.10070 -0.00044 0.00000 -0.00141 -0.00141 2.09928 R17 2.90289 -0.00030 0.00000 -0.00341 -0.00341 2.89948 R18 2.10693 0.00003 0.00000 0.00342 0.00342 2.11034 R19 2.06849 -0.00010 0.00000 -0.00042 -0.00042 2.06807 R20 2.07280 -0.00026 0.00000 -0.00094 -0.00094 2.07185 R21 2.06865 -0.00016 0.00000 -0.00153 -0.00153 2.06712 A1 1.87999 -0.00000 0.00000 -0.00174 -0.00173 1.87826 A2 1.94488 0.00001 0.00000 0.00493 0.00493 1.94980 A3 1.88635 -0.00007 0.00000 -0.00134 -0.00135 1.88500 A4 1.94090 -0.00009 0.00000 -0.00306 -0.00305 1.93784 A5 1.87765 -0.00008 0.00000 -0.00218 -0.00218 1.87547 A6 1.93149 0.00023 0.00000 0.00306 0.00305 1.93454 A7 2.05096 0.00026 0.00000 -0.00482 -0.00577 2.04518 A8 1.96255 0.00011 0.00000 -0.00082 0.00007 1.96261 A9 1.89104 -0.00028 0.00000 -0.00363 -0.00341 1.88763 A10 1.95598 -0.00012 0.00000 -0.00295 -0.00312 1.95285 A11 1.78145 0.00025 0.00000 0.02126 0.02131 1.80276 A12 1.79174 -0.00031 0.00000 -0.00722 -0.00728 1.78447 A13 2.08776 0.00028 0.00000 -0.01149 -0.01211 2.07566 A14 2.02656 -0.00021 0.00000 -0.00833 -0.00913 2.01743 A15 1.91118 -0.00016 0.00000 -0.00128 -0.00111 1.91007 A16 2.01473 -0.00024 0.00000 -0.01496 -0.01565 1.99907 A17 1.75608 0.00005 0.00000 0.01985 0.02006 1.77614 A18 1.55316 0.00035 0.00000 0.04332 0.04353 1.59669 A19 1.95961 -0.00012 0.00000 -0.00324 -0.00326 1.95635 A20 1.86687 0.00072 0.00000 0.00855 0.00855 1.87542 A21 1.94960 -0.00003 0.00000 -0.00185 -0.00187 1.94773 A22 1.89168 -0.00027 0.00000 0.00083 0.00083 1.89251 A23 1.91452 -0.00012 0.00000 -0.00671 -0.00674 1.90777 A24 1.87829 -0.00018 0.00000 0.00324 0.00323 1.88151 A25 1.89100 -0.00471 0.00000 -0.11797 -0.11797 1.77303 A26 1.95659 0.00009 0.00000 0.00256 0.00256 1.95916 A27 1.98292 -0.00032 0.00000 -0.00449 -0.00449 1.97843 A28 1.94925 -0.00051 0.00000 -0.00800 -0.00800 1.94125 A29 1.87314 0.00033 0.00000 0.00482 0.00481 1.87795 A30 1.82557 -0.00003 0.00000 0.00085 0.00083 1.82640 A31 1.86682 0.00051 0.00000 0.00520 0.00518 1.87200 A32 1.92716 0.00006 0.00000 -0.00127 -0.00127 1.92589 A33 1.94745 -0.00018 0.00000 0.00282 0.00282 1.95027 A34 1.92844 -0.00004 0.00000 -0.00532 -0.00532 1.92311 A35 1.88922 0.00006 0.00000 0.00190 0.00190 1.89112 A36 1.88130 0.00006 0.00000 -0.00084 -0.00086 1.88045 A37 1.88834 0.00006 0.00000 0.00280 0.00280 1.89114 A38 3.20435 0.00087 0.00000 0.00438 0.00405 3.20841 A39 3.25772 -0.00397 0.00000 -0.19721 -0.19760 3.06012 D1 1.24191 -0.00006 0.00000 -0.02438 -0.02433 1.21758 D2 -1.06782 -0.00027 0.00000 -0.01400 -0.01375 -1.08157 D3 -3.03580 0.00021 0.00000 -0.00272 -0.00304 -3.03884 D4 -0.85589 0.00000 0.00000 -0.02344 -0.02338 -0.87927 D5 3.11757 -0.00021 0.00000 -0.01306 -0.01280 3.10476 D6 1.14959 0.00027 0.00000 -0.00178 -0.00209 1.14750 D7 -2.94178 0.00001 0.00000 -0.02072 -0.02066 -2.96244 D8 1.03167 -0.00019 0.00000 -0.01034 -0.01008 1.02159 D9 -0.93631 0.00028 0.00000 0.00094 0.00063 -0.93568 D10 -3.07501 -0.00037 0.00000 -0.06794 -0.06803 3.14014 D11 0.66023 -0.00001 0.00000 -0.00274 -0.00295 0.65728 D12 -1.06394 -0.00025 0.00000 -0.05021 -0.05038 -1.11432 D13 -0.76233 -0.00006 0.00000 -0.07732 -0.07712 -0.83945 D14 2.97290 0.00030 0.00000 -0.01213 -0.01203 2.96087 D15 1.24873 0.00006 0.00000 -0.05959 -0.05946 1.18927 D16 1.14319 -0.00034 0.00000 -0.07592 -0.07583 1.06736 D17 -1.40476 0.00003 0.00000 -0.01073 -0.01075 -1.41551 D18 -3.12893 -0.00021 0.00000 -0.05820 -0.05818 3.09608 D19 -1.32412 -0.00004 0.00000 -0.41132 -0.41361 -1.73773 D20 0.88557 -0.00097 0.00000 -0.46501 -0.46416 0.42141 D21 2.91101 -0.00046 0.00000 -0.43831 -0.43687 2.47414 D22 3.02720 -0.00002 0.00000 0.00721 0.00708 3.03429 D23 -1.18302 0.00004 0.00000 0.01180 0.01166 -1.17137 D24 0.86802 0.00025 0.00000 0.01989 0.01975 0.88777 D25 -0.70419 -0.00037 0.00000 -0.05541 -0.05524 -0.75943 D26 1.36876 -0.00031 0.00000 -0.05083 -0.05066 1.31810 D27 -2.86338 -0.00011 0.00000 -0.04273 -0.04257 -2.90595 D28 0.93594 -0.00001 0.00000 -0.00008 -0.00010 0.93584 D29 3.00889 0.00006 0.00000 0.00450 0.00448 3.01337 D30 -1.22325 0.00026 0.00000 0.01260 0.01257 -1.21068 D31 1.97425 -0.00029 0.00000 0.10015 0.10015 2.07440 D32 -2.18154 -0.00003 0.00000 0.10512 0.10511 -2.07643 D33 -0.06804 0.00002 0.00000 0.10267 0.10269 0.03465 D34 1.01860 -0.00014 0.00000 0.01436 0.01437 1.03296 D35 3.12050 -0.00014 0.00000 0.01778 0.01778 3.13828 D36 -1.06104 -0.00021 0.00000 0.01959 0.01958 -1.04146 D37 -3.09148 0.00001 0.00000 0.01819 0.01818 -3.07330 D38 -0.98958 0.00001 0.00000 0.02161 0.02160 -0.96798 D39 1.11207 -0.00007 0.00000 0.02342 0.02340 1.13547 D40 -1.14046 0.00035 0.00000 0.02372 0.02374 -1.11672 D41 0.96144 0.00035 0.00000 0.02714 0.02716 0.98860 D42 3.06309 0.00028 0.00000 0.02895 0.02896 3.09205 Item Value Threshold Converged? Maximum Force 0.004706 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 1.060919 0.001800 NO RMS Displacement 0.321823 0.001200 NO Predicted change in Energy=-2.687033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402872 -0.227195 -0.046353 2 1 0 -0.502815 -0.088221 1.034128 3 1 0 0.636821 -0.499578 -0.250356 4 6 0 -0.800196 1.025561 -0.814502 5 6 0 0.071387 2.163797 -0.710210 6 6 0 -0.281526 3.417859 -1.452383 7 1 0 0.391526 4.239064 -1.211931 8 1 0 -0.195324 3.201380 -2.523190 9 1 0 -1.309711 3.724857 -1.255885 10 1 0 1.132656 1.940348 -0.682188 11 1 0 -1.848564 1.298333 -0.655900 12 1 0 -1.026888 -1.075451 -0.336786 13 1 0 -0.778415 0.764311 -2.003716 14 8 0 -0.657222 0.326712 -3.417632 15 6 0 0.571568 0.850826 -3.765749 16 1 0 1.297371 0.062537 -4.058825 17 6 0 0.497111 1.863636 -4.915909 18 1 0 -0.155407 2.699463 -4.645229 19 1 0 1.485665 2.265075 -5.168200 20 1 0 0.079316 1.390318 -5.809206 21 1 0 1.050681 1.367810 -2.899551 22 17 0 0.107342 2.878644 1.397508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093956 0.000000 3 H 1.093970 1.765753 0.000000 4 C 1.522274 2.178619 2.170098 0.000000 5 C 2.526356 2.905858 2.761294 1.437399 0.000000 6 C 3.908717 4.303987 4.199350 2.529624 1.499346 7 H 4.683707 4.956816 4.841438 3.450327 2.158923 8 H 4.234729 4.854950 4.422140 2.831902 2.105851 9 H 4.231316 4.520487 4.758773 2.782197 2.154553 10 H 2.731369 3.120192 2.526968 2.142489 1.084899 11 H 2.188334 2.567054 3.094201 1.094821 2.106701 12 H 1.092376 1.768808 1.762676 2.166530 3.440695 13 H 2.226070 3.167217 2.583520 1.217766 2.086596 14 O 3.425935 4.473721 3.519792 2.699096 3.351998 15 C 3.993191 5.007488 3.766409 3.259161 3.363093 16 H 4.367459 5.403847 3.905987 3.981561 4.139028 17 C 5.375325 6.341336 5.231795 4.382569 4.237835 18 H 5.456761 6.336164 5.493305 4.229914 3.977782 19 H 6.000941 6.925382 5.705175 5.071118 4.678046 20 H 6.004942 7.025395 5.897739 5.084649 5.157334 21 H 3.577373 4.472942 3.267514 2.808969 2.527019 22 Cl 3.462844 3.050676 3.795812 3.024985 2.225932 6 7 8 9 10 6 C 0.000000 7 H 1.088666 0.000000 8 H 1.095866 1.772168 0.000000 9 H 1.090882 1.777793 1.766903 0.000000 10 H 2.185441 2.472650 2.596732 3.078759 0.000000 11 H 2.753612 3.738325 3.137126 2.557022 3.049679 12 H 4.689345 5.569726 4.874745 4.895680 3.725315 13 H 2.755392 3.750946 2.559132 3.099412 2.604168 14 O 3.682193 4.612103 3.045832 4.079985 3.645564 15 C 3.559367 4.246712 2.767162 4.254255 3.318166 16 H 4.532620 5.135050 3.799822 5.297729 3.867167 17 C 3.875294 4.401507 2.827390 4.486036 4.281845 18 H 3.275098 3.802242 2.180956 3.724447 4.235688 19 H 4.273075 4.554760 3.270851 5.025067 4.511581 20 H 4.819029 5.417358 3.762084 5.302093 5.262924 21 H 2.841087 3.395092 2.248590 3.718704 2.291553 22 Cl 2.926406 2.956463 3.945584 3.124838 2.501361 11 12 13 14 15 11 H 0.000000 12 H 2.532160 0.000000 13 H 1.801945 2.495018 0.000000 14 O 3.160776 3.405044 1.485039 0.000000 15 C 3.965913 4.245397 2.221419 1.380509 0.000000 16 H 4.796248 4.533295 3.004138 2.073969 1.110893 17 C 4.895859 5.650590 3.363978 2.437099 1.534339 18 H 4.554634 5.794147 3.333249 2.718228 2.172427 19 H 5.693199 6.388630 4.170408 3.378417 2.191469 20 H 5.502885 6.103366 3.950866 2.719075 2.170041 21 H 3.666663 4.105311 2.124223 2.066210 1.116746 22 Cl 3.246450 4.464204 4.101621 5.502953 5.566577 16 17 18 19 20 16 H 0.000000 17 C 2.149178 0.000000 18 H 3.067216 1.094374 0.000000 19 H 2.473326 1.096377 1.776318 0.000000 20 H 2.512070 1.093874 1.767426 1.775924 0.000000 21 H 1.763097 2.148949 2.505063 2.478117 3.067596 22 Cl 6.254454 6.406356 6.051101 6.736821 7.358847 21 22 21 H 0.000000 22 Cl 4.651583 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 -0.869469 2.202099 -0.146589 2 1 0 -1.955985 2.327592 -0.124807 3 1 0 -0.555915 2.212646 -1.194607 4 6 0 -0.437388 0.913969 0.539958 5 6 0 -0.762449 -0.321830 -0.118261 6 6 0 -0.353690 -1.614211 0.522603 7 1 0 -0.746404 -2.478029 -0.011051 8 1 0 0.740938 -1.660827 0.499413 9 1 0 -0.667507 -1.661746 1.566290 10 1 0 -0.684560 -0.311039 -1.200307 11 1 0 -0.707387 0.894732 1.600789 12 1 0 -0.419451 3.071071 0.338856 13 1 0 0.779499 0.896653 0.582865 14 8 0 2.260842 0.978615 0.517698 15 6 0 2.536805 0.159268 -0.558556 16 1 0 3.042302 0.704742 -1.383792 17 6 0 3.412069 -1.047540 -0.195621 18 1 0 2.920797 -1.657792 0.568511 19 1 0 3.611864 -1.681264 -1.067698 20 1 0 4.369618 -0.710431 0.211832 21 1 0 1.598361 -0.237604 -1.015651 22 17 0 -2.974599 -0.546362 -0.221966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4088611 0.7037851 0.5828902 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 453.7424570396 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.69D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998915 0.043791 -0.008981 -0.013093 Ang= 5.34 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= 8346672. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1130 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1120 384. Error on total polarization charges = 0.02451 SCF Done: E(RB3LYP) = -772.718422045 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0033 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 -0.000400348 0.000359862 0.000117434 2 1 -0.000063309 -0.000052043 0.000089962 3 1 -0.000009954 -0.000001924 -0.000113640 4 6 -0.001995774 -0.000562925 -0.001136236 5 6 0.001167582 0.000787843 0.000404852 6 6 -0.000743055 0.000745548 -0.000423172 7 1 -0.000022384 0.000125451 0.000089399 8 1 -0.000788437 0.001969696 0.001911805 9 1 -0.000024115 0.000019538 0.000373285 10 1 -0.000382929 0.000066785 0.000289903 11 1 0.000045689 0.000393843 0.000925595 12 1 -0.000082161 -0.000074277 -0.000007331 13 1 0.001676093 -0.002036578 0.003283236 14 8 0.000560457 0.000162103 -0.002022246 15 6 0.000161554 -0.001450246 -0.002004084 16 1 -0.000330858 0.000348048 0.000523738 17 6 0.000516044 -0.000073164 -0.000483477 18 1 0.000034175 0.000267458 -0.000960547 19 1 -0.000052928 0.000120912 -0.000024749 20 1 0.000118838 0.000175261 -0.000200760 21 1 0.000587025 -0.002140183 -0.001685277 22 17 0.000028795 0.000848990 0.001052307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283236 RMS 0.000945120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014861112 RMS 0.002630702 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02499 -0.00229 0.00063 0.00184 0.00229 Eigenvalues --- 0.00288 0.00609 0.01469 0.02062 0.02470 Eigenvalues --- 0.03096 0.03383 0.03772 0.04087 0.04340 Eigenvalues --- 0.04368 0.04451 0.04484 0.04529 0.04816 Eigenvalues --- 0.04942 0.06090 0.06233 0.07667 0.09335 Eigenvalues --- 0.09822 0.10090 0.11590 0.11695 0.11700 Eigenvalues --- 0.11995 0.12245 0.12454 0.13489 0.13807 Eigenvalues --- 0.14998 0.15577 0.15727 0.16822 0.17812 Eigenvalues --- 0.19335 0.22690 0.25811 0.26729 0.27267 Eigenvalues --- 0.29628 0.30200 0.32417 0.32475 0.32739 Eigenvalues --- 0.32913 0.32958 0.33052 0.33398 0.33878 Eigenvalues --- 0.34036 0.34684 0.35126 0.37524 0.39979 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.63196 -0.60215 0.22391 0.13619 -0.13039 D25 A18 D17 R5 D26 1 0.10969 -0.10790 -0.10610 -0.10610 0.09808 RFO step: Lambda0=3.833856213D-04 Lambda=-8.32298421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.23478665 RMS(Int)= 0.01462957 Iteration 2 RMS(Cart)= 0.09622773 RMS(Int)= 0.00198312 Iteration 3 RMS(Cart)= 0.00413220 RMS(Int)= 0.00098691 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00098691 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06728 0.00008 0.00000 0.00019 0.00019 2.06747 R2 2.06730 0.00002 0.00000 0.00055 0.00055 2.06786 R3 2.87668 -0.00027 0.00000 0.00068 0.00068 2.87736 R4 2.06429 0.00011 0.00000 -0.00033 -0.00033 2.06396 R5 2.71629 0.00354 0.00000 -0.00879 -0.00875 2.70754 R6 2.06891 0.00018 0.00000 0.00001 0.00001 2.06892 R7 2.30124 0.00455 0.00000 0.04169 0.04170 2.34294 R8 2.83335 0.00163 0.00000 0.00534 0.00531 2.83866 R9 2.05016 -0.00037 0.00000 -0.00065 -0.00065 2.04952 R10 4.20640 0.00127 0.00000 0.07257 0.07257 4.27897 R11 2.05728 0.00010 0.00000 -0.00019 -0.00019 2.05709 R12 2.07089 -0.00233 0.00000 -0.00324 -0.00324 2.06764 R13 2.06147 0.00009 0.00000 -0.00001 -0.00001 2.06146 R14 2.80632 0.00742 0.00000 -0.03202 -0.03203 2.77429 R15 2.60878 0.00108 0.00000 0.00381 0.00381 2.61260 R16 2.09928 -0.00061 0.00000 -0.00281 -0.00281 2.09647 R17 2.89948 0.00159 0.00000 -0.00070 -0.00070 2.89878 R18 2.11034 -0.00205 0.00000 -0.00623 -0.00623 2.10411 R19 2.06807 -0.00004 0.00000 -0.00004 -0.00004 2.06803 R20 2.07185 -0.00000 0.00000 -0.00088 -0.00088 2.07097 R21 2.06712 0.00004 0.00000 -0.00072 -0.00072 2.06640 A1 1.87826 0.00005 0.00000 0.00011 0.00011 1.87836 A2 1.94980 0.00012 0.00000 0.00125 0.00125 1.95106 A3 1.88500 -0.00006 0.00000 0.00150 0.00150 1.88650 A4 1.93784 -0.00010 0.00000 -0.00225 -0.00225 1.93559 A5 1.87547 0.00002 0.00000 -0.00025 -0.00025 1.87522 A6 1.93454 -0.00003 0.00000 -0.00030 -0.00031 1.93424 A7 2.04518 -0.00092 0.00000 0.00818 0.01151 2.05670 A8 1.96261 0.00189 0.00000 0.00212 -0.00036 1.96225 A9 1.88763 -0.00518 0.00000 -0.03500 -0.03558 1.85205 A10 1.95285 -0.00258 0.00000 -0.01264 -0.01294 1.93991 A11 1.80276 0.00695 0.00000 0.04013 0.03969 1.84245 A12 1.78447 0.00026 0.00000 -0.00258 -0.00246 1.78200 A13 2.07566 0.00202 0.00000 0.00543 0.00534 2.08099 A14 2.01743 -0.00108 0.00000 0.00826 0.00799 2.02542 A15 1.91007 0.00011 0.00000 -0.00131 -0.00138 1.90869 A16 1.99907 0.00032 0.00000 0.00838 0.00807 2.00715 A17 1.77614 -0.00258 0.00000 -0.02637 -0.02633 1.74981 A18 1.59669 0.00035 0.00000 -0.00603 -0.00591 1.59077 A19 1.95635 -0.00034 0.00000 -0.00223 -0.00226 1.95409 A20 1.87542 0.00242 0.00000 0.02214 0.02207 1.89749 A21 1.94773 -0.00071 0.00000 -0.00543 -0.00543 1.94230 A22 1.89251 -0.00083 0.00000 -0.00777 -0.00779 1.88472 A23 1.90777 0.00006 0.00000 -0.00419 -0.00422 1.90355 A24 1.88151 -0.00059 0.00000 -0.00224 -0.00221 1.87930 A25 1.77303 0.01486 0.00000 0.10834 0.10834 1.88137 A26 1.95916 -0.00097 0.00000 -0.01006 -0.01006 1.94910 A27 1.97843 0.00185 0.00000 0.00786 0.00782 1.98625 A28 1.94125 -0.00019 0.00000 -0.00244 -0.00256 1.93869 A29 1.87795 -0.00077 0.00000 -0.00188 -0.00185 1.87610 A30 1.82640 -0.00067 0.00000 -0.00612 -0.00614 1.82026 A31 1.87200 0.00059 0.00000 0.01247 0.01243 1.88443 A32 1.92589 0.00137 0.00000 0.01039 0.01039 1.93628 A33 1.95027 -0.00014 0.00000 -0.00345 -0.00346 1.94682 A34 1.92311 0.00014 0.00000 -0.00228 -0.00228 1.92083 A35 1.89112 -0.00056 0.00000 -0.00065 -0.00065 1.89048 A36 1.88045 -0.00068 0.00000 -0.00273 -0.00273 1.87771 A37 1.89114 -0.00019 0.00000 -0.00145 -0.00146 1.88968 A38 3.20841 0.01085 0.00000 0.24748 0.24754 3.45594 A39 3.06012 0.00730 0.00000 0.04745 0.04870 3.10882 D1 1.21758 -0.00244 0.00000 -0.02444 -0.02459 1.19299 D2 -1.08157 0.00039 0.00000 -0.01584 -0.01624 -1.09781 D3 -3.03884 0.00210 0.00000 0.00642 0.00697 -3.03187 D4 -0.87927 -0.00252 0.00000 -0.02388 -0.02403 -0.90329 D5 3.10476 0.00032 0.00000 -0.01528 -0.01568 3.08909 D6 1.14750 0.00202 0.00000 0.00699 0.00753 1.15503 D7 -2.96244 -0.00245 0.00000 -0.02189 -0.02204 -2.98448 D8 1.02159 0.00038 0.00000 -0.01330 -0.01369 1.00790 D9 -0.93568 0.00209 0.00000 0.00897 0.00952 -0.92616 D10 3.14014 0.00195 0.00000 0.03288 0.03354 -3.10950 D11 0.65728 -0.00003 0.00000 -0.00360 -0.00297 0.65431 D12 -1.11432 -0.00002 0.00000 0.00059 0.00126 -1.11306 D13 -0.83945 0.00116 0.00000 0.03097 0.03084 -0.80861 D14 2.96087 -0.00082 0.00000 -0.00550 -0.00568 2.95519 D15 1.18927 -0.00081 0.00000 -0.00131 -0.00145 1.18783 D16 1.06736 0.00398 0.00000 0.04347 0.04290 1.11026 D17 -1.41551 0.00200 0.00000 0.00700 0.00638 -1.40913 D18 3.09608 0.00201 0.00000 0.01119 0.01061 3.10670 D19 -1.73773 0.00058 0.00000 -0.22219 -0.21515 -1.95288 D20 0.42141 0.00242 0.00000 -0.19462 -0.19899 0.22242 D21 2.47414 0.00394 0.00000 -0.14811 -0.15078 2.32336 D22 3.03429 -0.00103 0.00000 -0.03075 -0.03076 3.00353 D23 -1.17137 -0.00070 0.00000 -0.02745 -0.02749 -1.19886 D24 0.88777 -0.00034 0.00000 -0.01963 -0.01965 0.86812 D25 -0.75943 0.00042 0.00000 0.00532 0.00537 -0.75406 D26 1.31810 0.00074 0.00000 0.00862 0.00864 1.32674 D27 -2.90595 0.00111 0.00000 0.01645 0.01648 -2.88947 D28 0.93584 -0.00035 0.00000 -0.01208 -0.01212 0.92372 D29 3.01337 -0.00002 0.00000 -0.00878 -0.00885 3.00452 D30 -1.21068 0.00035 0.00000 -0.00095 -0.00101 -1.21169 D31 2.07440 -0.00072 0.00000 0.08938 0.08942 2.16382 D32 -2.07643 -0.00109 0.00000 0.08511 0.08511 -1.99132 D33 0.03465 0.00085 0.00000 0.10514 0.10510 0.13975 D34 1.03296 0.00055 0.00000 0.01812 0.01815 1.05111 D35 3.13828 0.00069 0.00000 0.02210 0.02212 -3.12278 D36 -1.04146 0.00045 0.00000 0.01644 0.01647 -1.02498 D37 -3.07330 0.00000 0.00000 0.00916 0.00916 -3.06413 D38 -0.96798 0.00014 0.00000 0.01314 0.01314 -0.95484 D39 1.13547 -0.00010 0.00000 0.00748 0.00748 1.14296 D40 -1.11672 -0.00084 0.00000 0.00711 0.00707 -1.10965 D41 0.98860 -0.00071 0.00000 0.01108 0.01105 0.99965 D42 3.09205 -0.00095 0.00000 0.00542 0.00539 3.09744 Item Value Threshold Converged? Maximum Force 0.014861 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 1.045730 0.001800 NO RMS Displacement 0.319628 0.001200 NO Predicted change in Energy=-4.111823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448620 -0.201574 -0.124265 2 1 0 -0.692621 -0.169049 0.941739 3 1 0 0.611373 -0.458108 -0.213808 4 6 0 -0.746950 1.123220 -0.812989 5 6 0 0.065258 2.252918 -0.471052 6 6 0 -0.228293 3.584868 -1.100500 7 1 0 0.364801 4.383553 -0.658554 8 1 0 0.016888 3.531610 -2.165494 9 1 0 -1.286026 3.838114 -1.016376 10 1 0 1.116465 2.049033 -0.298836 11 1 0 -1.811169 1.378654 -0.784144 12 1 0 -1.021344 -1.013016 -0.578635 13 1 0 -0.558261 0.931991 -2.023366 14 8 0 -0.405586 0.268713 -3.324151 15 6 0 0.703155 0.810763 -3.947255 16 1 0 1.441135 0.029587 -4.222810 17 6 0 0.373345 1.602598 -5.218977 18 1 0 -0.293372 2.441192 -4.995697 19 1 0 1.278745 1.999032 -5.692376 20 1 0 -0.136585 0.958120 -5.940329 21 1 0 1.260501 1.484525 -3.257924 22 17 0 -0.240336 2.763345 1.713733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094056 0.000000 3 H 1.094263 1.766138 0.000000 4 C 1.522636 2.179904 2.169022 0.000000 5 C 2.531573 2.904528 2.777423 1.432767 0.000000 6 C 3.916468 4.298631 4.223378 2.532070 1.502154 7 H 4.687270 4.940168 4.868293 3.448132 2.159742 8 H 4.280183 4.883971 4.481109 2.865844 2.123329 9 H 4.220922 4.499300 4.764637 2.775359 2.153182 10 H 2.746851 3.119568 2.558926 2.143315 1.084557 11 H 2.188401 2.573947 3.093167 1.094824 2.093643 12 H 1.092202 1.769711 1.762608 2.166499 3.443632 13 H 2.214402 3.165784 2.564161 1.239833 2.131503 14 O 3.234546 4.297888 3.352120 2.674443 3.506985 15 C 4.119060 5.177884 3.944247 3.467572 3.817160 16 H 4.519146 5.591505 4.122917 4.196502 4.572956 17 C 5.466877 6.498417 5.418014 4.571388 4.802148 18 H 5.544291 6.498146 5.664889 4.408835 4.542739 19 H 6.231397 7.252471 6.041326 5.355268 5.366492 20 H 5.938759 6.995895 5.946275 5.166180 5.624077 21 H 3.947637 4.917942 3.669036 3.184039 3.128209 22 Cl 3.494619 3.065856 3.849491 3.054667 2.264333 6 7 8 9 10 6 C 0.000000 7 H 1.088565 0.000000 8 H 1.094149 1.765706 0.000000 9 H 1.090876 1.775041 1.764086 0.000000 10 H 2.193132 2.478786 2.625170 3.080201 0.000000 11 H 2.733672 3.712147 3.144064 2.525599 3.042363 12 H 4.694870 5.572319 4.924395 4.878025 3.744951 13 H 2.828130 3.824661 2.666273 3.160573 2.650754 14 O 3.996617 4.962944 3.488190 4.340694 3.826057 15 C 4.082557 4.867737 3.323950 4.659586 3.874932 16 H 5.017553 5.728824 4.304090 5.676575 4.425058 17 C 4.610121 5.341464 3.629312 5.041121 4.995930 18 H 4.060147 4.797579 3.048823 4.332637 4.919546 19 H 5.086390 5.644519 4.047218 5.641387 5.396212 20 H 5.507465 6.315230 4.571191 5.819011 5.881043 21 H 3.358932 3.995418 2.632591 4.129009 3.015894 22 Cl 2.931714 2.935815 3.962927 3.114818 2.530135 11 12 13 14 15 11 H 0.000000 12 H 2.527081 0.000000 13 H 1.817954 2.466728 0.000000 14 O 3.107936 3.091899 1.468090 0.000000 15 C 4.080391 4.200912 2.303739 1.382528 0.000000 16 H 4.921574 4.520048 3.106360 2.067644 1.109406 17 C 4.948736 5.506301 3.395516 2.444657 1.533966 18 H 4.601073 5.654372 3.344040 2.743415 2.179586 19 H 5.832939 6.364996 4.239669 3.382228 2.188317 20 H 5.437585 5.780652 3.939682 2.718829 2.167769 21 H 3.945371 4.315450 2.266566 2.063597 1.113448 22 Cl 3.259490 4.486182 4.173828 5.624124 6.062139 16 17 18 19 20 16 H 0.000000 17 C 2.146366 0.000000 18 H 3.069480 1.094352 0.000000 19 H 2.462662 1.095909 1.775506 0.000000 20 H 2.510229 1.093494 1.765337 1.774300 0.000000 21 H 1.755129 2.155624 2.519839 2.488294 3.069895 22 Cl 6.748579 7.055948 6.717369 7.598830 7.864748 21 22 21 H 0.000000 22 Cl 5.348389 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 -0.709734 2.129196 -0.045728 2 1 0 -1.768930 2.382550 0.058555 3 1 0 -0.454644 2.202067 -1.107345 4 6 0 -0.406023 0.737278 0.491619 5 6 0 -0.936698 -0.386003 -0.222136 6 6 0 -0.691402 -1.771621 0.303563 7 1 0 -1.257581 -2.521643 -0.245875 8 1 0 0.372106 -2.004973 0.195587 9 1 0 -0.940227 -1.842924 1.363286 10 1 0 -0.947771 -0.301235 -1.303318 11 1 0 -0.602782 0.651871 1.565225 12 1 0 -0.126390 2.885640 0.483807 13 1 0 0.826348 0.610708 0.442350 14 8 0 2.259929 0.922045 0.385751 15 6 0 2.834772 0.095205 -0.561495 16 1 0 3.367988 0.675412 -1.342406 17 6 0 3.829869 -0.916164 0.021572 18 1 0 3.339750 -1.574086 0.745816 19 1 0 4.276674 -1.538647 -0.761943 20 1 0 4.635003 -0.391782 0.543599 21 1 0 2.057877 -0.471663 -1.122621 22 17 0 -3.198915 -0.321471 -0.148535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6484159 0.6062288 0.5174024 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 442.9043504582 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999703 -0.018130 0.005406 0.015375 Ang= -2.79 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= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1506 649. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1295 4. Error on total polarization charges = 0.02465 SCF Done: E(RB3LYP) = -772.717946068 A.U. after 12 cycles NFock= 12 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 0.000624904 0.000595038 0.000051652 2 1 -0.000217870 0.000351686 0.000024918 3 1 -0.000276251 -0.000026838 0.000001369 4 6 -0.001328551 0.003137750 0.000274443 5 6 -0.000960643 -0.000319113 -0.003630057 6 6 -0.000445828 0.000597351 0.001466015 7 1 0.000002781 -0.000081039 0.000184012 8 1 0.000377254 -0.000585616 -0.000454422 9 1 -0.000089049 -0.000022113 0.000099086 10 1 0.000487174 0.000070731 -0.000226615 11 1 -0.000388858 -0.000601633 -0.000542174 12 1 0.000102603 0.000337310 0.000041649 13 1 0.001928790 -0.007043664 0.002893753 14 8 -0.002456580 0.002769895 -0.001411510 15 6 0.001625965 -0.000021431 0.001217284 16 1 -0.000081630 -0.000373738 -0.000292249 17 6 -0.000171765 0.000316971 -0.000019167 18 1 0.000215387 0.000188912 0.000492548 19 1 0.000221044 0.000248817 -0.000217476 20 1 -0.000008386 -0.000339848 -0.000641337 21 1 0.000212677 0.000664722 -0.000314638 22 17 0.000626832 0.000135850 0.001002914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043664 RMS 0.001328440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011204659 RMS 0.001285451 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02702 -0.00746 0.00115 0.00184 0.00229 Eigenvalues --- 0.00288 0.00721 0.01480 0.02063 0.02602 Eigenvalues --- 0.03291 0.03662 0.04009 0.04318 0.04355 Eigenvalues --- 0.04371 0.04459 0.04525 0.04672 0.04895 Eigenvalues --- 0.05193 0.06088 0.06228 0.08491 0.09473 Eigenvalues --- 0.09834 0.11229 0.11590 0.11697 0.11991 Eigenvalues --- 0.12212 0.12341 0.12506 0.13481 0.13959 Eigenvalues --- 0.15020 0.15627 0.15732 0.16896 0.18268 Eigenvalues --- 0.19342 0.22689 0.25832 0.26731 0.27268 Eigenvalues --- 0.29628 0.30221 0.32417 0.32476 0.32739 Eigenvalues --- 0.32934 0.32959 0.33051 0.33399 0.33879 Eigenvalues --- 0.34038 0.34685 0.35134 0.37543 0.40020 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.62731 -0.59611 0.22082 0.14449 -0.11892 R5 A18 D25 D27 D26 1 -0.10692 -0.10514 0.10448 0.09498 0.09419 RFO step: Lambda0=1.945067914D-05 Lambda=-7.49095643D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.23462017 RMS(Int)= 0.02433712 Iteration 2 RMS(Cart)= 0.08641007 RMS(Int)= 0.00200807 Iteration 3 RMS(Cart)= 0.00334440 RMS(Int)= 0.00031103 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00031101 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06747 0.00008 0.00000 -0.00083 -0.00083 2.06663 R2 2.06786 -0.00026 0.00000 -0.00062 -0.00062 2.06724 R3 2.87736 -0.00099 0.00000 0.00141 0.00141 2.87878 R4 2.06396 -0.00032 0.00000 -0.00102 -0.00102 2.06295 R5 2.70754 -0.00052 0.00000 0.00924 0.00924 2.71678 R6 2.06892 0.00022 0.00000 -0.00018 -0.00018 2.06873 R7 2.34294 -0.00093 0.00000 -0.04859 -0.04858 2.29437 R8 2.83866 -0.00063 0.00000 0.00080 0.00080 2.83946 R9 2.04952 0.00042 0.00000 0.00104 0.00104 2.05055 R10 4.27897 0.00091 0.00000 -0.05780 -0.05780 4.22117 R11 2.05709 0.00002 0.00000 0.00011 0.00011 2.05720 R12 2.06764 0.00055 0.00000 0.00016 0.00016 2.06780 R13 2.06146 0.00009 0.00000 0.00031 0.00031 2.06177 R14 2.77429 -0.00053 0.00000 0.09871 0.09871 2.87299 R15 2.61260 0.00181 0.00000 0.00166 0.00166 2.61426 R16 2.09647 0.00028 0.00000 0.00160 0.00160 2.09808 R17 2.89878 0.00048 0.00000 0.00484 0.00484 2.90361 R18 2.10411 0.00032 0.00000 0.00286 0.00286 2.10698 R19 2.06803 0.00011 0.00000 0.00030 0.00030 2.06833 R20 2.07097 0.00037 0.00000 0.00152 0.00152 2.07249 R21 2.06640 0.00062 0.00000 0.00265 0.00265 2.06905 A1 1.87836 0.00021 0.00000 0.00263 0.00263 1.88099 A2 1.95106 -0.00056 0.00000 -0.00392 -0.00392 1.94714 A3 1.88650 0.00027 0.00000 0.00359 0.00358 1.89008 A4 1.93559 0.00026 0.00000 0.00181 0.00181 1.93740 A5 1.87522 0.00001 0.00000 0.00001 0.00001 1.87522 A6 1.93424 -0.00016 0.00000 -0.00375 -0.00375 1.93049 A7 2.05670 -0.00054 0.00000 -0.00488 -0.00535 2.05135 A8 1.96225 -0.00075 0.00000 -0.00963 -0.00864 1.95361 A9 1.85205 0.00124 0.00000 -0.00978 -0.00966 1.84239 A10 1.93991 0.00143 0.00000 0.00613 0.00547 1.94538 A11 1.84245 -0.00167 0.00000 -0.00242 -0.00254 1.83990 A12 1.78200 0.00033 0.00000 0.02478 0.02472 1.80673 A13 2.08099 0.00071 0.00000 -0.00172 -0.00172 2.07927 A14 2.02542 -0.00038 0.00000 -0.00530 -0.00530 2.02011 A15 1.90869 0.00038 0.00000 0.00379 0.00380 1.91249 A16 2.00715 -0.00020 0.00000 0.00216 0.00214 2.00929 A17 1.74981 -0.00045 0.00000 -0.00250 -0.00250 1.74731 A18 1.59077 -0.00027 0.00000 0.00739 0.00740 1.59817 A19 1.95409 -0.00010 0.00000 -0.00310 -0.00311 1.95097 A20 1.89749 -0.00089 0.00000 0.00112 0.00112 1.89861 A21 1.94230 0.00008 0.00000 -0.00468 -0.00470 1.93760 A22 1.88472 0.00042 0.00000 0.00528 0.00528 1.89001 A23 1.90355 0.00007 0.00000 -0.00250 -0.00252 1.90103 A24 1.87930 0.00044 0.00000 0.00453 0.00453 1.88384 A25 1.88137 -0.00230 0.00000 -0.01595 -0.01595 1.86542 A26 1.94910 -0.00026 0.00000 -0.00286 -0.00284 1.94625 A27 1.98625 0.00044 0.00000 0.00729 0.00728 1.99354 A28 1.93869 0.00043 0.00000 0.00536 0.00536 1.94405 A29 1.87610 0.00003 0.00000 -0.00434 -0.00435 1.87175 A30 1.82026 0.00032 0.00000 -0.00163 -0.00165 1.81861 A31 1.88443 -0.00101 0.00000 -0.00492 -0.00494 1.87949 A32 1.93628 -0.00068 0.00000 -0.00050 -0.00051 1.93577 A33 1.94682 0.00018 0.00000 -0.00042 -0.00042 1.94640 A34 1.92083 0.00037 0.00000 0.00330 0.00330 1.92412 A35 1.89048 0.00005 0.00000 -0.00302 -0.00302 1.88746 A36 1.87771 0.00034 0.00000 0.00270 0.00270 1.88041 A37 1.88968 -0.00024 0.00000 -0.00208 -0.00208 1.88760 A38 3.45594 -0.01120 0.00000 -0.21137 -0.21170 3.24425 A39 3.10882 0.00217 0.00000 0.15151 0.15133 3.26015 D1 1.19299 0.00087 0.00000 -0.02490 -0.02495 1.16805 D2 -1.09781 0.00004 0.00000 -0.01901 -0.01877 -1.11658 D3 -3.03187 -0.00068 0.00000 -0.03832 -0.03852 -3.07038 D4 -0.90329 0.00080 0.00000 -0.02683 -0.02688 -0.93017 D5 3.08909 -0.00003 0.00000 -0.02094 -0.02070 3.06838 D6 1.15503 -0.00075 0.00000 -0.04025 -0.04045 1.11458 D7 -2.98448 0.00072 0.00000 -0.02558 -0.02562 -3.01011 D8 1.00790 -0.00011 0.00000 -0.01969 -0.01944 0.98845 D9 -0.92616 -0.00083 0.00000 -0.03900 -0.03919 -0.96535 D10 -3.10950 0.00056 0.00000 0.09782 0.09768 -3.01182 D11 0.65431 0.00043 0.00000 0.10501 0.10485 0.75915 D12 -1.11306 0.00072 0.00000 0.09638 0.09623 -1.01683 D13 -0.80861 0.00041 0.00000 0.08496 0.08519 -0.72342 D14 2.95519 0.00028 0.00000 0.09215 0.09236 3.04755 D15 1.18783 0.00056 0.00000 0.08352 0.08374 1.27157 D16 1.11026 0.00056 0.00000 0.11508 0.11502 1.22527 D17 -1.40913 0.00043 0.00000 0.12227 0.12219 -1.28694 D18 3.10670 0.00071 0.00000 0.11364 0.11357 -3.06292 D19 -1.95288 0.00098 0.00000 -0.24868 -0.25044 -2.20333 D20 0.22242 0.00182 0.00000 -0.21203 -0.21235 0.01007 D21 2.32336 -0.00029 0.00000 -0.26641 -0.26433 2.05903 D22 3.00353 0.00017 0.00000 -0.00678 -0.00677 2.99676 D23 -1.19886 0.00006 0.00000 -0.00140 -0.00140 -1.20026 D24 0.86812 0.00009 0.00000 0.00206 0.00206 0.87018 D25 -0.75406 0.00024 0.00000 -0.01642 -0.01642 -0.77048 D26 1.32674 0.00012 0.00000 -0.01104 -0.01105 1.31569 D27 -2.88947 0.00015 0.00000 -0.00758 -0.00759 -2.89706 D28 0.92372 -0.00034 0.00000 -0.00881 -0.00880 0.91492 D29 3.00452 -0.00045 0.00000 -0.00343 -0.00343 3.00109 D30 -1.21169 -0.00043 0.00000 0.00004 0.00003 -1.21166 D31 2.16382 0.00044 0.00000 0.28501 0.28500 2.44882 D32 -1.99132 0.00061 0.00000 0.28249 0.28247 -1.70885 D33 0.13975 -0.00007 0.00000 0.28543 0.28546 0.42521 D34 1.05111 0.00020 0.00000 0.02010 0.02010 1.07121 D35 -3.12278 -0.00009 0.00000 0.01563 0.01563 -3.10715 D36 -1.02498 -0.00003 0.00000 0.01495 0.01495 -1.01004 D37 -3.06413 0.00018 0.00000 0.01814 0.01813 -3.04601 D38 -0.95484 -0.00010 0.00000 0.01366 0.01365 -0.94119 D39 1.14296 -0.00004 0.00000 0.01298 0.01297 1.15593 D40 -1.10965 0.00010 0.00000 0.01187 0.01188 -1.09777 D41 0.99965 -0.00019 0.00000 0.00740 0.00741 1.00705 D42 3.09744 -0.00013 0.00000 0.00672 0.00673 3.10417 Item Value Threshold Converged? Maximum Force 0.011205 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 1.138911 0.001800 NO RMS Displacement 0.303243 0.001200 NO Predicted change in Energy=-3.917400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548647 -0.179533 0.051807 2 1 0 -0.891717 0.040595 1.066617 3 1 0 0.501080 -0.481380 0.112308 4 6 0 -0.719243 1.021454 -0.869726 5 6 0 0.091787 2.179562 -0.609189 6 6 0 -0.163345 3.440853 -1.384942 7 1 0 0.413890 4.277971 -0.996187 8 1 0 0.127001 3.278174 -2.427335 9 1 0 -1.222258 3.703141 -1.368125 10 1 0 1.133831 1.983106 -0.378960 11 1 0 -1.772311 1.290914 -0.999588 12 1 0 -1.113997 -1.034866 -0.323047 13 1 0 -0.386919 0.635988 -1.972032 14 8 0 -0.174874 0.033863 -3.351839 15 6 0 0.804314 0.788172 -3.973144 16 1 0 1.501394 0.150020 -4.555814 17 6 0 0.261446 1.861056 -4.929765 18 1 0 -0.360041 2.584662 -4.393011 19 1 0 1.073755 2.408229 -5.423257 20 1 0 -0.358583 1.398839 -5.704824 21 1 0 1.458454 1.298298 -3.228150 22 17 0 -0.292514 2.910971 1.466138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093615 0.000000 3 H 1.093938 1.767215 0.000000 4 C 1.523384 2.177443 2.170735 0.000000 5 C 2.532272 2.889772 2.787238 1.437659 0.000000 6 C 3.914065 4.254694 4.250545 2.535342 1.502578 7 H 4.679114 4.890309 4.887513 3.450345 2.157971 8 H 4.307944 4.871078 4.552359 2.869679 2.124581 9 H 4.188689 4.410382 4.761491 2.773602 2.150346 10 H 2.773680 3.156879 2.591411 2.144646 1.085107 11 H 2.182888 2.570593 3.089603 1.094726 2.101658 12 H 1.091664 1.771212 1.761918 2.164057 3.445046 13 H 2.187957 3.137309 2.526169 1.214126 2.114030 14 O 3.430750 4.476233 3.566890 2.726271 3.492458 15 C 4.355133 5.369784 4.288896 3.465090 3.709428 16 H 5.053855 6.111521 4.815668 4.390657 4.656381 17 C 5.443925 6.371849 5.564794 4.260351 4.335621 18 H 5.237629 6.046693 5.517250 3.871199 3.832175 19 H 6.269373 7.182426 6.270589 5.086515 4.918517 20 H 5.972117 6.926866 6.173594 4.863194 5.174732 21 H 4.119534 5.054715 3.904162 3.221982 3.082752 22 Cl 3.408394 2.959344 3.737739 3.034573 2.233747 6 7 8 9 10 6 C 0.000000 7 H 1.088622 0.000000 8 H 1.094235 1.769205 0.000000 9 H 1.091042 1.773625 1.767208 0.000000 10 H 2.195380 2.483081 2.624262 3.080280 0.000000 11 H 2.712841 3.701620 3.097588 2.501443 3.051225 12 H 4.697172 5.569003 4.956856 4.853104 3.763510 13 H 2.874357 3.854557 2.729938 3.235726 2.581722 14 O 3.934005 4.889600 3.386944 4.300666 3.788174 15 C 3.830388 4.603630 3.008054 4.403426 3.801922 16 H 4.863679 5.558201 4.025509 5.495845 4.576180 17 C 3.904097 4.619280 2.878967 4.275503 4.635275 18 H 3.133725 3.873588 2.140572 3.338315 4.325059 19 H 4.347956 4.850805 3.260168 4.836586 5.062537 20 H 4.782187 5.572915 3.809150 4.986250 5.561789 21 H 3.258557 3.866681 2.516740 4.053292 2.948258 22 Cl 2.902777 2.903573 3.933187 3.086260 2.509936 11 12 13 14 15 11 H 0.000000 12 H 2.510048 0.000000 13 H 1.814908 2.457549 0.000000 14 O 3.108869 3.346298 1.520323 0.000000 15 C 3.966583 4.508502 2.333804 1.383406 0.000000 16 H 4.966441 5.114738 3.236946 2.067105 1.110254 17 C 4.461785 5.612492 3.266397 2.453337 1.536526 18 H 3.896616 5.498550 3.107925 2.761323 2.181603 19 H 5.377484 6.530950 4.145523 3.389316 2.190893 20 H 4.914216 5.954586 3.810049 2.726435 2.173467 21 H 3.924843 4.527779 2.328495 2.069265 1.114964 22 Cl 3.300634 4.409722 4.123770 5.612886 5.940967 16 17 18 19 20 16 H 0.000000 17 C 2.145916 0.000000 18 H 3.069027 1.094512 0.000000 19 H 2.456592 1.096712 1.774346 0.000000 20 H 2.517794 1.094896 1.768341 1.774751 0.000000 21 H 1.755871 2.155231 2.513675 2.489666 3.073377 22 Cl 6.863298 6.505133 5.868617 7.041534 7.328956 21 22 21 H 0.000000 22 Cl 5.263358 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 -0.945555 2.186301 0.026004 2 1 0 -2.016674 2.263049 0.232900 3 1 0 -0.800428 2.345051 -1.046581 4 6 0 -0.387041 0.836673 0.458743 5 6 0 -0.833716 -0.327671 -0.256553 6 6 0 -0.440608 -1.688954 0.243564 7 1 0 -0.956903 -2.481781 -0.294918 8 1 0 0.636027 -1.820157 0.098676 9 1 0 -0.650982 -1.790050 1.309348 10 1 0 -0.879179 -0.228920 -1.336200 11 1 0 -0.457777 0.693073 1.541702 12 1 0 -0.436539 2.998289 0.548794 13 1 0 0.808772 0.899629 0.258317 14 8 0 2.311460 1.121775 0.195372 15 6 0 2.833919 0.113118 -0.594223 16 1 0 3.639245 0.491626 -1.258184 17 6 0 3.413815 -1.069954 0.196329 18 1 0 2.639939 -1.552017 0.801874 19 1 0 3.846166 -1.825954 -0.470242 20 1 0 4.200370 -0.723279 0.874522 21 1 0 2.068146 -0.291491 -1.296384 22 17 0 -3.057456 -0.485196 -0.115869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4570534 0.6659522 0.5493001 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 447.9899313328 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999908 0.008219 0.000993 -0.010781 Ang= 1.56 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= 8629248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1424 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1264 288. Error on total polarization charges = 0.02472 SCF Done: E(RB3LYP) = -772.718042853 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.000975464 0.000343901 0.000881622 2 1 -0.000096381 -0.000303386 -0.000110807 3 1 0.000097156 0.000004778 0.000261614 4 6 -0.000338296 -0.003693824 -0.000464093 5 6 0.000189993 0.003498787 0.001657399 6 6 0.000181340 -0.000089323 0.000890371 7 1 0.000346755 -0.000149009 -0.000363260 8 1 0.000027123 -0.000140899 0.000833417 9 1 0.000121758 -0.000111621 -0.000243370 10 1 0.000079353 0.000193940 -0.000280191 11 1 0.000087432 -0.000039152 0.000181739 12 1 -0.000197141 -0.000310912 -0.000218020 13 1 -0.002513423 0.003251707 0.000301846 14 8 0.000191617 0.000135502 -0.002033092 15 6 0.000826751 -0.001690081 0.000877549 16 1 0.000016392 0.000190460 0.000160751 17 6 0.000074254 -0.000577858 -0.000741713 18 1 -0.000257733 -0.000456077 -0.000779762 19 1 -0.000008443 0.000123157 0.000166250 20 1 0.000166837 0.000066111 0.000205652 21 1 -0.000293083 0.000563592 -0.000374544 22 17 0.000322275 -0.000809792 -0.000809357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693824 RMS 0.000974567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008627203 RMS 0.001320378 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 --- -0.02711 -0.00318 0.00176 0.00221 0.00277 Eigenvalues --- 0.00303 0.00725 0.01493 0.02303 0.02763 Eigenvalues --- 0.03339 0.03744 0.04051 0.04331 0.04367 Eigenvalues --- 0.04391 0.04459 0.04525 0.04736 0.04918 Eigenvalues --- 0.05492 0.06099 0.06237 0.08557 0.09476 Eigenvalues --- 0.09836 0.11344 0.11591 0.11706 0.11992 Eigenvalues --- 0.12230 0.12423 0.12639 0.13489 0.14007 Eigenvalues --- 0.15022 0.15647 0.15733 0.16899 0.18442 Eigenvalues --- 0.19350 0.22692 0.25833 0.26732 0.27268 Eigenvalues --- 0.29629 0.30225 0.32417 0.32476 0.32739 Eigenvalues --- 0.32941 0.32960 0.33052 0.33402 0.33880 Eigenvalues --- 0.34039 0.34686 0.35136 0.37545 0.40058 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 -0.63204 0.60329 -0.22471 -0.13471 0.13041 R5 D17 D25 A18 D27 1 0.10747 0.10712 -0.10659 0.10593 -0.09601 RFO step: Lambda0=1.974377435D-04 Lambda=-3.23679264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22790530 RMS(Int)= 0.04735582 Iteration 2 RMS(Cart)= 0.14998012 RMS(Int)= 0.01217673 Iteration 3 RMS(Cart)= 0.03583824 RMS(Int)= 0.00073432 Iteration 4 RMS(Cart)= 0.00077468 RMS(Int)= 0.00062363 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00062363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06663 -0.00013 0.00000 -0.00144 -0.00144 2.06519 R2 2.06724 0.00009 0.00000 -0.00041 -0.00041 2.06684 R3 2.87878 0.00077 0.00000 0.00297 0.00297 2.88175 R4 2.06295 0.00043 0.00000 0.00030 0.00030 2.06324 R5 2.71678 0.00282 0.00000 0.00545 0.00544 2.72222 R6 2.06873 -0.00011 0.00000 -0.00090 -0.00090 2.06783 R7 2.29437 0.00105 0.00000 -0.00623 -0.00622 2.28815 R8 2.83946 -0.00099 0.00000 -0.00826 -0.00825 2.83121 R9 2.05055 -0.00002 0.00000 -0.00037 -0.00037 2.05018 R10 4.22117 -0.00107 0.00000 0.05015 0.05015 4.27132 R11 2.05720 -0.00006 0.00000 -0.00081 -0.00081 2.05639 R12 2.06780 -0.00079 0.00000 0.00015 0.00015 2.06796 R13 2.06177 -0.00016 0.00000 -0.00098 -0.00098 2.06079 R14 2.87299 0.00304 0.00000 0.03779 0.03778 2.91077 R15 2.61426 -0.00035 0.00000 -0.00177 -0.00177 2.61248 R16 2.09808 -0.00018 0.00000 0.00005 0.00005 2.09812 R17 2.90361 0.00011 0.00000 0.00190 0.00190 2.90551 R18 2.10698 -0.00016 0.00000 0.00070 0.00070 2.10767 R19 2.06833 -0.00054 0.00000 -0.00128 -0.00128 2.06705 R20 2.07249 -0.00001 0.00000 0.00043 0.00043 2.07291 R21 2.06905 -0.00028 0.00000 -0.00033 -0.00033 2.06872 A1 1.88099 -0.00019 0.00000 0.00163 0.00163 1.88262 A2 1.94714 0.00028 0.00000 -0.00387 -0.00388 1.94326 A3 1.89008 -0.00012 0.00000 0.00300 0.00300 1.89308 A4 1.93740 0.00020 0.00000 0.00049 0.00049 1.93789 A5 1.87522 0.00002 0.00000 0.00087 0.00087 1.87609 A6 1.93049 -0.00021 0.00000 -0.00180 -0.00180 1.92868 A7 2.05135 -0.00105 0.00000 -0.00811 -0.00961 2.04174 A8 1.95361 0.00078 0.00000 0.00602 0.00805 1.96166 A9 1.84239 -0.00108 0.00000 -0.02431 -0.02389 1.81849 A10 1.94538 -0.00031 0.00000 0.00475 0.00399 1.94936 A11 1.83990 0.00200 0.00000 0.00514 0.00488 1.84478 A12 1.80673 -0.00018 0.00000 0.01792 0.01778 1.82451 A13 2.07927 0.00115 0.00000 0.01755 0.01742 2.09669 A14 2.02011 -0.00035 0.00000 -0.00031 -0.00041 2.01971 A15 1.91249 -0.00069 0.00000 -0.00459 -0.00457 1.90792 A16 2.00929 -0.00065 0.00000 -0.00368 -0.00379 2.00550 A17 1.74731 0.00022 0.00000 -0.00344 -0.00341 1.74390 A18 1.59817 0.00007 0.00000 -0.01709 -0.01714 1.58103 A19 1.95097 0.00011 0.00000 0.00026 0.00021 1.95118 A20 1.89861 -0.00043 0.00000 -0.00899 -0.00899 1.88962 A21 1.93760 0.00022 0.00000 0.00791 0.00789 1.94549 A22 1.89001 -0.00002 0.00000 -0.01039 -0.01045 1.87956 A23 1.90103 0.00014 0.00000 0.00693 0.00688 1.90791 A24 1.88384 -0.00003 0.00000 0.00390 0.00391 1.88775 A25 1.86542 0.00448 0.00000 0.05766 0.05766 1.92308 A26 1.94625 0.00039 0.00000 -0.00126 -0.00129 1.94497 A27 1.99354 -0.00016 0.00000 0.00146 0.00142 1.99496 A28 1.94405 0.00016 0.00000 0.00400 0.00397 1.94802 A29 1.87175 -0.00110 0.00000 -0.01188 -0.01188 1.85987 A30 1.81861 0.00014 0.00000 0.00114 0.00116 1.81977 A31 1.87949 0.00056 0.00000 0.00624 0.00623 1.88571 A32 1.93577 0.00072 0.00000 0.00656 0.00656 1.94233 A33 1.94640 -0.00008 0.00000 -0.00021 -0.00022 1.94618 A34 1.92412 -0.00024 0.00000 -0.00373 -0.00373 1.92039 A35 1.88746 -0.00015 0.00000 0.00027 0.00025 1.88771 A36 1.88041 -0.00038 0.00000 -0.00221 -0.00221 1.87821 A37 1.88760 0.00011 0.00000 -0.00084 -0.00084 1.88676 A38 3.24425 0.00863 0.00000 0.10095 0.10028 3.34453 A39 3.26015 -0.00468 0.00000 -0.18307 -0.18343 3.07672 D1 1.16805 -0.00044 0.00000 -0.00874 -0.00883 1.15921 D2 -1.11658 0.00025 0.00000 -0.01412 -0.01366 -1.13024 D3 -3.07038 0.00069 0.00000 -0.02465 -0.02503 -3.09541 D4 -0.93017 -0.00053 0.00000 -0.00853 -0.00862 -0.93879 D5 3.06838 0.00017 0.00000 -0.01391 -0.01345 3.05494 D6 1.11458 0.00061 0.00000 -0.02444 -0.02481 1.08977 D7 -3.01011 -0.00055 0.00000 -0.00876 -0.00885 -3.01896 D8 0.98845 0.00014 0.00000 -0.01414 -0.01368 0.97477 D9 -0.96535 0.00059 0.00000 -0.02467 -0.02504 -0.99039 D10 -3.01182 0.00000 0.00000 0.07612 0.07581 -2.93601 D11 0.75915 0.00002 0.00000 0.05601 0.05566 0.81482 D12 -1.01683 0.00049 0.00000 0.07932 0.07897 -0.93786 D13 -0.72342 -0.00019 0.00000 0.08209 0.08253 -0.64089 D14 3.04755 -0.00017 0.00000 0.06199 0.06238 3.10994 D15 1.27157 0.00031 0.00000 0.08530 0.08569 1.35726 D16 1.22527 0.00053 0.00000 0.10788 0.10785 1.33313 D17 -1.28694 0.00054 0.00000 0.08777 0.08771 -1.19923 D18 -3.06292 0.00102 0.00000 0.11109 0.11101 -2.95191 D19 -2.20333 0.00107 0.00000 -0.38877 -0.39290 -2.59622 D20 0.01007 -0.00151 0.00000 -0.47127 -0.47068 -0.46061 D21 2.05903 0.00131 0.00000 -0.40297 -0.39943 1.65960 D22 2.99676 0.00023 0.00000 -0.03419 -0.03420 2.96256 D23 -1.20026 -0.00001 0.00000 -0.05279 -0.05275 -1.25301 D24 0.87018 -0.00018 0.00000 -0.04888 -0.04890 0.82128 D25 -0.77048 0.00031 0.00000 -0.01311 -0.01312 -0.78360 D26 1.31569 0.00008 0.00000 -0.03170 -0.03168 1.28401 D27 -2.89706 -0.00010 0.00000 -0.02780 -0.02782 -2.92488 D28 0.91492 0.00034 0.00000 -0.03496 -0.03495 0.87997 D29 3.00109 0.00011 0.00000 -0.05355 -0.05351 2.94758 D30 -1.21166 -0.00006 0.00000 -0.04965 -0.04965 -1.26131 D31 2.44882 -0.00167 0.00000 -0.08756 -0.08756 2.36127 D32 -1.70885 -0.00293 0.00000 -0.10318 -0.10319 -1.81204 D33 0.42521 -0.00219 0.00000 -0.09070 -0.09069 0.33451 D34 1.07121 0.00000 0.00000 -0.00993 -0.00993 1.06128 D35 -3.10715 0.00025 0.00000 -0.00524 -0.00524 -3.11240 D36 -1.01004 0.00017 0.00000 -0.00894 -0.00894 -1.01898 D37 -3.04601 -0.00043 0.00000 -0.01951 -0.01950 -3.06551 D38 -0.94119 -0.00018 0.00000 -0.01483 -0.01481 -0.95600 D39 1.15593 -0.00025 0.00000 -0.01853 -0.01851 1.13742 D40 -1.09777 -0.00052 0.00000 -0.02087 -0.02089 -1.11866 D41 1.00705 -0.00027 0.00000 -0.01619 -0.01620 0.99085 D42 3.10417 -0.00035 0.00000 -0.01989 -0.01990 3.08427 Item Value Threshold Converged? Maximum Force 0.008627 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 1.429884 0.001800 NO RMS Displacement 0.386200 0.001200 NO Predicted change in Energy=-2.565823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681011 -0.158485 -0.063180 2 1 0 -1.067039 -0.005460 0.947707 3 1 0 0.343433 -0.532008 0.021815 4 6 0 -0.727787 1.130842 -0.876161 5 6 0 0.133394 2.204015 -0.449763 6 6 0 -0.038937 3.578556 -1.020361 7 1 0 0.552702 4.316492 -0.482234 8 1 0 0.309285 3.565461 -2.057711 9 1 0 -1.085900 3.883671 -1.017116 10 1 0 1.158715 1.925853 -0.229824 11 1 0 -1.751074 1.477808 -1.049022 12 1 0 -1.275129 -0.936885 -0.546077 13 1 0 -0.327988 0.805590 -1.971834 14 8 0 0.165798 0.089597 -3.243092 15 6 0 0.890537 0.963608 -4.031807 16 1 0 1.822195 0.492245 -4.409362 17 6 0 0.131193 1.482163 -5.264082 18 1 0 -0.768567 2.032216 -4.973657 19 1 0 0.757140 2.147131 -5.871767 20 1 0 -0.182356 0.642177 -5.892194 21 1 0 1.245573 1.845439 -3.448464 22 17 0 -0.241673 2.640063 1.736119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092853 0.000000 3 H 1.093723 1.767473 0.000000 4 C 1.524956 2.175493 2.172313 0.000000 5 C 2.528658 2.876759 2.784299 1.440537 0.000000 6 C 3.910746 4.216096 4.257825 2.546883 1.498214 7 H 4.660802 4.831932 4.879120 3.455893 2.153935 8 H 4.338965 4.866034 4.595089 2.898094 2.114230 9 H 4.172883 4.357319 4.756110 2.779601 2.151700 10 H 2.785108 3.173409 2.601746 2.146784 1.084910 11 H 2.189606 2.579712 3.094028 1.094250 2.106587 12 H 1.091821 1.772638 1.762433 2.164263 3.443612 13 H 2.167262 3.118929 2.492912 1.210837 2.117821 14 O 3.300072 4.369408 3.328298 2.735881 3.503498 15 C 4.413487 5.437533 4.355232 3.550358 3.865607 16 H 5.057548 6.106847 4.782380 4.403830 4.632562 17 C 5.513691 6.498855 5.660621 4.484989 4.868136 18 H 5.377697 6.269272 5.724205 4.195665 4.616131 19 H 6.412786 7.380142 6.487159 5.309795 5.458060 20 H 5.904839 6.927218 6.052327 5.069208 5.670899 21 H 4.380364 5.300974 4.302202 3.319870 3.218342 22 Cl 3.355945 2.881253 3.652837 3.055825 2.260286 6 7 8 9 10 6 C 0.000000 7 H 1.088194 0.000000 8 H 1.094315 1.762222 0.000000 9 H 1.090521 1.777202 1.769360 0.000000 10 H 2.188778 2.479137 2.598272 3.080775 0.000000 11 H 2.710236 3.699562 3.101747 2.496328 3.055929 12 H 4.705564 5.562645 5.006648 4.847210 3.770793 13 H 2.945877 3.914199 2.833793 3.310665 2.549485 14 O 4.141894 5.063465 3.675235 4.573479 3.665720 15 C 4.095203 4.894429 3.317311 4.639120 3.931020 16 H 4.947166 5.626616 4.154975 5.609467 4.468107 17 C 4.736347 5.574690 3.827880 5.028447 5.157172 18 H 4.307212 5.209276 3.466317 4.379818 5.121492 19 H 5.120435 5.813345 4.093807 5.475400 5.660543 20 H 5.690136 6.580925 4.846707 5.923687 5.958921 21 H 3.247975 3.922333 2.401938 3.937208 3.220816 22 Cl 2.918913 2.891805 3.943737 3.136811 2.517164 11 12 13 14 15 11 H 0.000000 12 H 2.512015 0.000000 13 H 1.824454 2.442556 0.000000 14 O 3.227301 3.225497 1.540314 0.000000 15 C 4.017403 4.522422 2.398597 1.382466 0.000000 16 H 5.003147 5.153718 3.265428 2.065421 1.110277 17 C 4.616241 5.485354 3.392270 2.454554 1.537532 18 H 4.083559 5.354963 3.272562 2.764355 2.186694 19 H 5.477043 6.481068 4.264588 3.390141 2.191796 20 H 5.159019 5.680542 3.926466 2.728424 2.171510 21 H 3.856471 4.745431 2.395374 2.071490 1.115332 22 Cl 3.374335 4.367037 4.137832 5.609229 6.112396 16 17 18 19 20 16 H 0.000000 17 C 2.137749 0.000000 18 H 3.066266 1.093834 0.000000 19 H 2.451859 1.096938 1.774145 0.000000 20 H 2.497898 1.094721 1.766228 1.774248 0.000000 21 H 1.756972 2.161084 2.533349 2.490378 3.075490 22 Cl 6.829320 7.105109 6.757824 7.688988 7.885825 21 22 21 H 0.000000 22 Cl 5.451901 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 -0.846898 2.093578 0.153321 2 1 0 -1.902176 2.229358 0.402876 3 1 0 -0.727288 2.288298 -0.916261 4 6 0 -0.368087 0.690649 0.511126 5 6 0 -0.934452 -0.403497 -0.235348 6 6 0 -0.723690 -1.814628 0.221742 7 1 0 -1.349765 -2.515002 -0.327506 8 1 0 0.320234 -2.083759 0.033819 9 1 0 -0.915063 -1.920911 1.290066 10 1 0 -0.967364 -0.271981 -1.311754 11 1 0 -0.396494 0.502628 1.588727 12 1 0 -0.264992 2.844978 0.690774 13 1 0 0.810859 0.699963 0.235216 14 8 0 2.261186 1.030851 -0.164324 15 6 0 2.899773 -0.105067 -0.625965 16 1 0 3.478645 0.102186 -1.550448 17 6 0 3.884041 -0.729379 0.376759 18 1 0 3.374505 -1.036385 1.294689 19 1 0 4.385572 -1.608486 -0.046219 20 1 0 4.651938 0.000531 0.652402 21 1 0 2.169975 -0.892053 -0.929302 22 17 0 -3.189541 -0.292712 -0.129547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6696090 0.5956109 0.5117259 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 441.5247211553 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999812 0.017779 -0.004223 0.006427 Ang= 2.22 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= 9261147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1338 8. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1429 445. Error on total polarization charges = 0.02461 SCF Done: E(RB3LYP) = -772.717145627 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 -0.000132545 -0.000399522 -0.000314022 2 1 -0.000058087 -0.000183904 -0.000195567 3 1 -0.000060825 0.000208513 0.000224205 4 6 -0.000907866 -0.000835947 -0.001980886 5 6 -0.000738295 0.000974150 0.004411290 6 6 0.000648232 0.000380959 -0.001288545 7 1 0.000052479 -0.000051812 0.000070488 8 1 -0.000486701 -0.000039332 -0.000702792 9 1 0.000022165 -0.000035660 -0.000024415 10 1 -0.000068273 -0.000172068 -0.000009813 11 1 -0.000499412 0.000001209 0.001734064 12 1 -0.000006394 -0.000150619 -0.000091432 13 1 0.002701384 0.001145740 0.002547780 14 8 -0.001602716 -0.000245818 -0.002336816 15 6 0.001146048 -0.000218884 0.000611817 16 1 0.000678894 -0.000151258 0.000354376 17 6 0.000138459 0.000161904 0.000092160 18 1 -0.000256811 0.000259454 0.000879137 19 1 -0.000028833 0.000063977 0.000117153 20 1 0.000141821 0.000058019 -0.000008188 21 1 -0.000919601 -0.000434207 -0.001247013 22 17 0.000236878 -0.000334896 -0.002842980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411290 RMS 0.001033677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003704794 RMS 0.000767137 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 --- -0.02621 -0.00079 0.00176 0.00225 0.00262 Eigenvalues --- 0.00323 0.00751 0.01523 0.02468 0.02852 Eigenvalues --- 0.03406 0.03748 0.04067 0.04331 0.04367 Eigenvalues --- 0.04404 0.04459 0.04526 0.04760 0.04918 Eigenvalues --- 0.05492 0.06141 0.06231 0.08554 0.09472 Eigenvalues --- 0.09835 0.11340 0.11590 0.11719 0.11992 Eigenvalues --- 0.12233 0.12419 0.12689 0.13515 0.14029 Eigenvalues --- 0.15022 0.15650 0.15732 0.16917 0.18506 Eigenvalues --- 0.19343 0.22691 0.25840 0.26735 0.27286 Eigenvalues --- 0.29630 0.30227 0.32417 0.32478 0.32739 Eigenvalues --- 0.32947 0.32961 0.33052 0.33403 0.33880 Eigenvalues --- 0.34039 0.34687 0.35136 0.37547 0.40057 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D11 D13 1 -0.62635 0.61101 -0.22844 0.14180 -0.12178 D17 D25 R5 A18 D26 1 0.12122 -0.11005 0.10812 0.10572 -0.10176 RFO step: Lambda0=3.360173528D-04 Lambda=-1.72817438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12984910 RMS(Int)= 0.03878274 Iteration 2 RMS(Cart)= 0.11828075 RMS(Int)= 0.00772170 Iteration 3 RMS(Cart)= 0.02050648 RMS(Int)= 0.00024474 Iteration 4 RMS(Cart)= 0.00029863 RMS(Int)= 0.00019091 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06519 -0.00019 0.00000 0.00092 0.00092 2.06611 R2 2.06684 -0.00011 0.00000 0.00012 0.00012 2.06696 R3 2.88175 0.00023 0.00000 -0.00265 -0.00265 2.87910 R4 2.06324 0.00015 0.00000 0.00037 0.00037 2.06362 R5 2.72222 0.00033 0.00000 -0.01087 -0.01087 2.71135 R6 2.06783 0.00019 0.00000 0.00022 0.00022 2.06806 R7 2.28815 -0.00044 0.00000 0.02987 0.02988 2.31803 R8 2.83121 0.00087 0.00000 0.00225 0.00225 2.83346 R9 2.05018 -0.00002 0.00000 -0.00040 -0.00040 2.04978 R10 4.27132 -0.00285 0.00000 0.02873 0.02873 4.30005 R11 2.05639 0.00003 0.00000 0.00021 0.00021 2.05660 R12 2.06796 0.00049 0.00000 0.00068 0.00068 2.06864 R13 2.06079 -0.00004 0.00000 0.00033 0.00033 2.06112 R14 2.91077 0.00128 0.00000 -0.07233 -0.07234 2.83843 R15 2.61248 -0.00017 0.00000 0.00218 0.00218 2.61466 R16 2.09812 0.00051 0.00000 -0.00086 -0.00086 2.09726 R17 2.90551 -0.00066 0.00000 -0.00305 -0.00305 2.90247 R18 2.10767 -0.00129 0.00000 -0.00282 -0.00282 2.10485 R19 2.06705 0.00058 0.00000 0.00084 0.00084 2.06788 R20 2.07291 -0.00005 0.00000 -0.00066 -0.00066 2.07225 R21 2.06872 -0.00008 0.00000 -0.00058 -0.00058 2.06815 A1 1.88262 -0.00009 0.00000 -0.00203 -0.00203 1.88059 A2 1.94326 0.00016 0.00000 0.00176 0.00176 1.94501 A3 1.89308 -0.00010 0.00000 -0.00304 -0.00305 1.89003 A4 1.93789 -0.00006 0.00000 0.00033 0.00033 1.93822 A5 1.87609 0.00006 0.00000 0.00043 0.00043 1.87652 A6 1.92868 0.00003 0.00000 0.00234 0.00234 1.93102 A7 2.04174 0.00161 0.00000 0.01063 0.01030 2.05205 A8 1.96166 -0.00087 0.00000 -0.00184 -0.00126 1.96040 A9 1.81849 0.00038 0.00000 0.01917 0.01934 1.83783 A10 1.94936 -0.00036 0.00000 0.00202 0.00160 1.95097 A11 1.84478 -0.00164 0.00000 -0.01500 -0.01516 1.82962 A12 1.82451 0.00079 0.00000 -0.01858 -0.01865 1.80586 A13 2.09669 -0.00123 0.00000 -0.00601 -0.00601 2.09068 A14 2.01971 0.00033 0.00000 0.00286 0.00286 2.02257 A15 1.90792 0.00051 0.00000 0.00401 0.00401 1.91193 A16 2.00550 0.00039 0.00000 0.00285 0.00285 2.00835 A17 1.74390 0.00052 0.00000 0.00091 0.00092 1.74482 A18 1.58103 -0.00003 0.00000 -0.00385 -0.00386 1.57717 A19 1.95118 -0.00010 0.00000 0.00129 0.00129 1.95247 A20 1.88962 0.00014 0.00000 0.00105 0.00104 1.89066 A21 1.94549 -0.00008 0.00000 -0.00176 -0.00176 1.94373 A22 1.87956 0.00016 0.00000 0.00496 0.00495 1.88451 A23 1.90791 0.00008 0.00000 -0.00103 -0.00103 1.90688 A24 1.88775 -0.00020 0.00000 -0.00444 -0.00444 1.88330 A25 1.92308 -0.00185 0.00000 -0.03904 -0.03904 1.88404 A26 1.94497 0.00004 0.00000 0.00284 0.00284 1.94781 A27 1.99496 -0.00063 0.00000 -0.00554 -0.00558 1.98939 A28 1.94802 0.00066 0.00000 -0.00331 -0.00338 1.94464 A29 1.85987 0.00127 0.00000 0.01206 0.01207 1.87194 A30 1.81977 0.00002 0.00000 0.00175 0.00177 1.82154 A31 1.88571 -0.00132 0.00000 -0.00675 -0.00679 1.87892 A32 1.94233 -0.00112 0.00000 -0.00738 -0.00739 1.93495 A33 1.94618 0.00012 0.00000 -0.00013 -0.00013 1.94604 A34 1.92039 0.00022 0.00000 0.00414 0.00414 1.92454 A35 1.88771 0.00037 0.00000 0.00067 0.00066 1.88837 A36 1.87821 0.00046 0.00000 0.00212 0.00213 1.88034 A37 1.88676 -0.00000 0.00000 0.00082 0.00081 1.88757 A38 3.34453 -0.00122 0.00000 -0.03061 -0.03082 3.31371 A39 3.07672 0.00370 0.00000 0.10014 0.10006 3.17678 D1 1.15921 0.00045 0.00000 0.03570 0.03563 1.19484 D2 -1.13024 0.00029 0.00000 0.02402 0.02417 -1.10608 D3 -3.09541 -0.00046 0.00000 0.03600 0.03592 -3.05949 D4 -0.93879 0.00050 0.00000 0.03686 0.03679 -0.90200 D5 3.05494 0.00034 0.00000 0.02519 0.02533 3.08027 D6 1.08977 -0.00041 0.00000 0.03716 0.03709 1.12686 D7 -3.01896 0.00045 0.00000 0.03460 0.03453 -2.98443 D8 0.97477 0.00029 0.00000 0.02292 0.02307 0.99784 D9 -0.99039 -0.00046 0.00000 0.03490 0.03482 -0.95557 D10 -2.93601 -0.00072 0.00000 -0.05809 -0.05822 -2.99423 D11 0.81482 -0.00003 0.00000 -0.05870 -0.05883 0.75599 D12 -0.93786 -0.00042 0.00000 -0.05759 -0.05773 -0.99558 D13 -0.64089 -0.00081 0.00000 -0.04831 -0.04817 -0.68906 D14 3.10994 -0.00011 0.00000 -0.04892 -0.04878 3.06116 D15 1.35726 -0.00050 0.00000 -0.04781 -0.04768 1.30959 D16 1.33313 -0.00095 0.00000 -0.07749 -0.07748 1.25565 D17 -1.19923 -0.00025 0.00000 -0.07810 -0.07809 -1.27732 D18 -2.95191 -0.00064 0.00000 -0.07698 -0.07699 -3.02890 D19 -2.59622 -0.00035 0.00000 0.39955 0.39846 -2.19776 D20 -0.46061 0.00191 0.00000 0.44178 0.44163 -0.01898 D21 1.65960 0.00017 0.00000 0.39923 0.40048 2.06008 D22 2.96256 0.00040 0.00000 0.02107 0.02107 2.98363 D23 -1.25301 0.00063 0.00000 0.02859 0.02859 -1.22442 D24 0.82128 0.00043 0.00000 0.02276 0.02276 0.84404 D25 -0.78360 -0.00030 0.00000 0.02171 0.02171 -0.76189 D26 1.28401 -0.00008 0.00000 0.02923 0.02924 1.31325 D27 -2.92488 -0.00028 0.00000 0.02340 0.02340 -2.90148 D28 0.87997 -0.00000 0.00000 0.01845 0.01844 0.89842 D29 2.94758 0.00023 0.00000 0.02597 0.02597 2.97355 D30 -1.26131 0.00002 0.00000 0.02013 0.02014 -1.24118 D31 2.36127 0.00013 0.00000 -0.14875 -0.14875 2.21251 D32 -1.81204 0.00137 0.00000 -0.13474 -0.13475 -1.94679 D33 0.33451 -0.00034 0.00000 -0.15064 -0.15063 0.18389 D34 1.06128 -0.00035 0.00000 -0.01406 -0.01405 1.04723 D35 -3.11240 -0.00057 0.00000 -0.01840 -0.01839 -3.13078 D36 -1.01898 -0.00035 0.00000 -0.01471 -0.01469 -1.03367 D37 -3.06551 0.00023 0.00000 -0.00515 -0.00515 -3.07066 D38 -0.95600 0.00001 0.00000 -0.00949 -0.00948 -0.96548 D39 1.13742 0.00023 0.00000 -0.00580 -0.00579 1.13163 D40 -1.11866 0.00026 0.00000 -0.00054 -0.00057 -1.11922 D41 0.99085 0.00003 0.00000 -0.00488 -0.00490 0.98595 D42 3.08427 0.00026 0.00000 -0.00118 -0.00120 3.08307 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.716649 0.001800 NO RMS Displacement 0.224190 0.001200 NO Predicted change in Energy=-1.242182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568446 -0.185334 -0.007179 2 1 0 -0.883000 -0.033716 1.028899 3 1 0 0.478511 -0.501725 0.005093 4 6 0 -0.747728 1.081287 -0.834672 5 6 0 0.105208 2.195784 -0.536340 6 6 0 -0.150654 3.523821 -1.183692 7 1 0 0.465695 4.310377 -0.752590 8 1 0 0.099617 3.442700 -2.246281 9 1 0 -1.201076 3.807365 -1.107289 10 1 0 1.150573 1.960319 -0.368004 11 1 0 -1.797057 1.382239 -0.911985 12 1 0 -1.154758 -1.005480 -0.426826 13 1 0 -0.456826 0.761784 -1.982695 14 8 0 -0.213436 0.140372 -3.328323 15 6 0 0.775046 0.871422 -3.963045 16 1 0 1.605402 0.221467 -4.309136 17 6 0 0.279745 1.665165 -5.181116 18 1 0 -0.495374 2.380991 -4.890903 19 1 0 1.096443 2.219662 -5.658651 20 1 0 -0.152969 0.988269 -5.924296 21 1 0 1.260077 1.591388 -3.265166 22 17 0 -0.132487 2.771932 1.652132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093338 0.000000 3 H 1.093789 1.766613 0.000000 4 C 1.523553 2.175873 2.171358 0.000000 5 C 2.530522 2.897792 2.776519 1.434784 0.000000 6 C 3.913639 4.252994 4.244300 2.538560 1.499405 7 H 4.672955 4.885062 4.871404 3.450530 2.155973 8 H 4.315382 4.876249 4.557492 2.878699 2.116301 9 H 4.189524 4.406629 4.756749 2.776931 2.151641 10 H 2.772914 3.172213 2.579249 2.143368 1.084698 11 H 2.187566 2.570498 3.093310 1.094368 2.102755 12 H 1.092018 1.771246 1.762921 2.164857 3.442033 13 H 2.193663 3.143905 2.534287 1.226647 2.112860 14 O 3.355907 4.411802 3.464498 2.718287 3.481583 15 C 4.309359 5.337405 4.209464 3.485628 3.734290 16 H 4.837141 5.895072 4.517241 4.283505 4.514698 17 C 5.559982 6.542359 5.624205 4.504242 4.678244 18 H 5.517438 6.405085 5.764484 4.266840 4.399684 19 H 6.363569 7.329341 6.313936 5.288445 5.217393 20 H 6.046672 7.065714 6.146260 5.125102 5.527641 21 H 4.136993 5.066826 3.960626 3.193554 3.024154 22 Cl 3.418888 2.970413 3.715224 3.069364 2.275490 6 7 8 9 10 6 C 0.000000 7 H 1.088304 0.000000 8 H 1.094675 1.765783 0.000000 9 H 1.090697 1.776783 1.766942 0.000000 10 H 2.191593 2.477850 2.613406 3.080321 0.000000 11 H 2.714929 3.703977 3.102131 2.504909 3.052641 12 H 4.700600 5.566895 4.966908 4.860931 3.756857 13 H 2.891539 3.867391 2.750712 3.255120 2.574382 14 O 4.006384 4.948187 3.489152 4.399461 3.733124 15 C 3.951829 4.714778 3.164641 4.547544 3.775054 16 H 4.874185 5.537791 4.110851 5.566579 4.331627 17 C 4.429362 5.161741 3.435889 4.835072 4.900154 18 H 3.894651 4.666028 2.911231 4.104667 4.831431 19 H 4.825075 5.370136 3.759488 5.339877 5.297276 20 H 5.376092 6.177838 4.428975 5.678854 5.789343 21 H 3.171277 3.786421 2.410840 3.952753 2.922610 22 Cl 2.933865 2.916732 3.962503 3.135030 2.527036 11 12 13 14 15 11 H 0.000000 12 H 2.519748 0.000000 13 H 1.824172 2.455821 0.000000 14 O 3.144643 3.258488 1.502034 0.000000 15 C 4.023135 4.444293 2.334805 1.383619 0.000000 16 H 4.946186 4.918964 3.155480 2.068029 1.109825 17 C 4.755906 5.638565 3.404193 2.449707 1.535919 18 H 4.303914 5.641892 3.328812 2.746182 2.180295 19 H 5.621785 6.545337 4.248613 3.386689 2.190007 20 H 5.289755 5.933025 3.959779 2.731604 2.172872 21 H 3.863583 4.542171 2.297983 2.068979 1.113841 22 Cl 3.358085 4.431247 4.166276 5.633524 5.997147 16 17 18 19 20 16 H 0.000000 17 C 2.145222 0.000000 18 H 3.068428 1.094277 0.000000 19 H 2.464349 1.096587 1.774640 0.000000 20 H 2.507707 1.094416 1.767715 1.774240 0.000000 21 H 1.756646 2.153453 2.519544 2.479976 3.071063 22 Cl 6.712812 6.934562 6.564742 7.433897 7.783582 21 22 21 H 0.000000 22 Cl 5.245259 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 -0.886355 2.147662 0.041562 2 1 0 -1.953370 2.282101 0.238528 3 1 0 -0.727079 2.274450 -1.033114 4 6 0 -0.401544 0.781102 0.509200 5 6 0 -0.874789 -0.370979 -0.203088 6 6 0 -0.585793 -1.744082 0.325386 7 1 0 -1.131810 -2.511512 -0.219886 8 1 0 0.484297 -1.940987 0.205189 9 1 0 -0.823410 -1.819371 1.387220 10 1 0 -0.885738 -0.287610 -1.284522 11 1 0 -0.494477 0.655361 1.592341 12 1 0 -0.340719 2.944700 0.550989 13 1 0 0.811230 0.787582 0.325356 14 8 0 2.282082 1.049143 0.169516 15 6 0 2.814458 0.038563 -0.611320 16 1 0 3.379222 0.444809 -1.476026 17 6 0 3.759665 -0.904656 0.147607 18 1 0 3.238484 -1.395863 0.974968 19 1 0 4.165864 -1.681825 -0.510811 20 1 0 4.598581 -0.342209 0.569057 21 1 0 2.014010 -0.584131 -1.071946 22 17 0 -3.149741 -0.406135 -0.168209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5701638 0.6197389 0.5239232 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 443.4416693679 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999952 -0.008542 0.000045 -0.004694 Ang= -1.12 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 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1347 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1184. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1294 67. Error on total polarization charges = 0.02467 SCF Done: E(RB3LYP) = -772.718630877 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000544866 0.000032726 -0.000483836 2 1 -0.000085950 0.000062774 -0.000091930 3 1 -0.000002900 0.000037665 0.000084440 4 6 0.000035014 -0.000063663 -0.000177653 5 6 -0.000069323 0.000007778 0.000042190 6 6 -0.000079209 0.000289337 -0.000537734 7 1 0.000076933 -0.000041744 -0.000013137 8 1 -0.000326382 0.000095859 -0.000161170 9 1 0.000022806 0.000032923 0.000131092 10 1 0.000006055 0.000031087 0.000292093 11 1 -0.000121352 -0.000080077 0.000538597 12 1 0.000027257 -0.000069020 0.000026119 13 1 0.000354611 -0.000399221 0.000001272 14 8 -0.001341041 0.000972451 0.000019729 15 6 0.000982633 -0.000513115 0.000615896 16 1 0.000131823 -0.000118832 0.000085100 17 6 -0.000045289 0.000068988 -0.000035288 18 1 -0.000131104 0.000089102 0.000391645 19 1 0.000007991 0.000010255 0.000034709 20 1 0.000101999 0.000025947 -0.000008897 21 1 -0.000074225 -0.000186790 -0.000207853 22 17 -0.000015213 -0.000284430 -0.000545384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341041 RMS 0.000323167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732803 RMS 0.000402209 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02648 -0.00178 0.00183 0.00222 0.00304 Eigenvalues --- 0.00447 0.00816 0.01522 0.02455 0.02834 Eigenvalues --- 0.03414 0.03770 0.04092 0.04331 0.04368 Eigenvalues --- 0.04414 0.04459 0.04526 0.04784 0.04921 Eigenvalues --- 0.05462 0.06145 0.06240 0.08630 0.09480 Eigenvalues --- 0.09837 0.11348 0.11591 0.11722 0.11992 Eigenvalues --- 0.12235 0.12429 0.12766 0.13535 0.14048 Eigenvalues --- 0.15026 0.15655 0.15733 0.16917 0.18657 Eigenvalues --- 0.19354 0.22695 0.25843 0.26736 0.27289 Eigenvalues --- 0.29632 0.30235 0.32417 0.32479 0.32739 Eigenvalues --- 0.32948 0.32962 0.33053 0.33404 0.33881 Eigenvalues --- 0.34039 0.34687 0.35137 0.37548 0.40061 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D11 D13 1 0.62295 -0.61428 0.22671 -0.13990 0.12598 D17 D25 R5 A18 D26 1 -0.11715 0.10998 -0.10812 -0.10599 0.10221 RFO step: Lambda0=2.086712302D-06 Lambda=-3.22740239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15088365 RMS(Int)= 0.06544342 Iteration 2 RMS(Cart)= 0.12949672 RMS(Int)= 0.03183416 Iteration 3 RMS(Cart)= 0.12015878 RMS(Int)= 0.00553161 Iteration 4 RMS(Cart)= 0.00912301 RMS(Int)= 0.00017843 Iteration 5 RMS(Cart)= 0.00005786 RMS(Int)= 0.00017697 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00005 0.00000 0.00041 0.00041 2.06652 R2 2.06696 -0.00003 0.00000 0.00010 0.00010 2.06706 R3 2.87910 -0.00026 0.00000 -0.00094 -0.00094 2.87816 R4 2.06362 0.00003 0.00000 0.00031 0.00031 2.06393 R5 2.71135 -0.00030 0.00000 0.00818 0.00818 2.71953 R6 2.06806 0.00006 0.00000 0.00042 0.00042 2.06848 R7 2.31803 -0.00083 0.00000 -0.02806 -0.02807 2.28996 R8 2.83346 0.00064 0.00000 0.00226 0.00226 2.83572 R9 2.04978 0.00004 0.00000 -0.00050 -0.00050 2.04928 R10 4.30005 -0.00059 0.00000 -0.05871 -0.05871 4.24134 R11 2.05660 0.00001 0.00000 0.00048 0.00048 2.05707 R12 2.06864 0.00008 0.00000 0.00002 0.00002 2.06865 R13 2.06112 -0.00001 0.00000 -0.00000 -0.00000 2.06112 R14 2.83843 -0.00100 0.00000 0.00208 0.00208 2.84051 R15 2.61466 0.00000 0.00000 -0.00250 -0.00250 2.61216 R16 2.09726 0.00015 0.00000 0.00148 0.00148 2.09874 R17 2.90247 -0.00020 0.00000 0.00057 0.00057 2.90304 R18 2.10485 -0.00028 0.00000 0.00174 0.00174 2.10659 R19 2.06788 0.00025 0.00000 0.00037 0.00037 2.06825 R20 2.07225 0.00000 0.00000 -0.00015 -0.00015 2.07210 R21 2.06815 -0.00006 0.00000 -0.00067 -0.00067 2.06748 A1 1.88059 0.00005 0.00000 -0.00010 -0.00010 1.88049 A2 1.94501 -0.00019 0.00000 0.00050 0.00050 1.94551 A3 1.89003 0.00000 0.00000 -0.00162 -0.00162 1.88841 A4 1.93822 0.00006 0.00000 -0.00070 -0.00070 1.93752 A5 1.87652 -0.00003 0.00000 -0.00069 -0.00069 1.87583 A6 1.93102 0.00011 0.00000 0.00248 0.00248 1.93350 A7 2.05205 0.00073 0.00000 -0.00450 -0.00432 2.04773 A8 1.96040 -0.00011 0.00000 0.00755 0.00694 1.96734 A9 1.83783 -0.00019 0.00000 0.01457 0.01442 1.85225 A10 1.95097 -0.00039 0.00000 -0.01174 -0.01136 1.93961 A11 1.82962 -0.00055 0.00000 -0.00588 -0.00579 1.82383 A12 1.80586 0.00045 0.00000 0.00199 0.00189 1.80774 A13 2.09068 -0.00052 0.00000 -0.01094 -0.01098 2.07970 A14 2.02257 0.00020 0.00000 0.00107 0.00101 2.02358 A15 1.91193 -0.00008 0.00000 -0.00693 -0.00687 1.90506 A16 2.00835 0.00029 0.00000 0.00022 0.00015 2.00850 A17 1.74482 0.00031 0.00000 0.01415 0.01413 1.75895 A18 1.57717 -0.00010 0.00000 0.01107 0.01106 1.58823 A19 1.95247 -0.00010 0.00000 0.00125 0.00125 1.95372 A20 1.89066 0.00032 0.00000 -0.00038 -0.00038 1.89028 A21 1.94373 -0.00010 0.00000 -0.00111 -0.00111 1.94262 A22 1.88451 -0.00001 0.00000 -0.00022 -0.00022 1.88429 A23 1.90688 0.00004 0.00000 0.00018 0.00018 1.90706 A24 1.88330 -0.00014 0.00000 0.00026 0.00027 1.88357 A25 1.88404 -0.00173 0.00000 0.00180 0.00180 1.88584 A26 1.94781 -0.00005 0.00000 0.00472 0.00472 1.95253 A27 1.98939 -0.00007 0.00000 -0.00030 -0.00031 1.98908 A28 1.94464 0.00004 0.00000 -0.00169 -0.00169 1.94295 A29 1.87194 0.00045 0.00000 -0.00125 -0.00126 1.87069 A30 1.82154 -0.00007 0.00000 -0.00205 -0.00205 1.81950 A31 1.87892 -0.00029 0.00000 0.00033 0.00033 1.87925 A32 1.93495 -0.00048 0.00000 -0.00143 -0.00143 1.93352 A33 1.94604 0.00001 0.00000 0.00013 0.00013 1.94617 A34 1.92454 0.00011 0.00000 0.00029 0.00029 1.92483 A35 1.88837 0.00018 0.00000 0.00052 0.00052 1.88888 A36 1.88034 0.00021 0.00000 0.00000 0.00000 1.88034 A37 1.88757 -0.00001 0.00000 0.00053 0.00053 1.88810 A38 3.31371 -0.00136 0.00000 -0.06226 -0.06200 3.25170 A39 3.17678 -0.00024 0.00000 -0.10173 -0.10167 3.07511 D1 1.19484 0.00021 0.00000 0.00509 0.00512 1.19996 D2 -1.10608 0.00016 0.00000 0.01946 0.01934 -1.08674 D3 -3.05949 -0.00021 0.00000 0.00559 0.00569 -3.05380 D4 -0.90200 0.00023 0.00000 0.00536 0.00538 -0.89662 D5 3.08027 0.00019 0.00000 0.01972 0.01960 3.09987 D6 1.12686 -0.00019 0.00000 0.00586 0.00595 1.13281 D7 -2.98443 0.00016 0.00000 0.00506 0.00508 -2.97935 D8 0.99784 0.00011 0.00000 0.01942 0.01930 1.01714 D9 -0.95557 -0.00026 0.00000 0.00556 0.00566 -0.94992 D10 -2.99423 -0.00011 0.00000 -0.01203 -0.01199 -3.00621 D11 0.75599 -0.00016 0.00000 0.00398 0.00402 0.76001 D12 -0.99558 -0.00009 0.00000 -0.00591 -0.00584 -1.00142 D13 -0.68906 0.00006 0.00000 -0.01764 -0.01779 -0.70685 D14 3.06116 0.00000 0.00000 -0.00163 -0.00178 3.05938 D15 1.30959 0.00007 0.00000 -0.01152 -0.01164 1.29795 D16 1.25565 0.00012 0.00000 -0.02364 -0.02356 1.23208 D17 -1.27732 0.00006 0.00000 -0.00763 -0.00755 -1.28488 D18 -3.02890 0.00013 0.00000 -0.01752 -0.01741 -3.04631 D19 -2.19776 0.00115 0.00000 0.58957 0.59048 -1.60728 D20 -0.01898 0.00161 0.00000 0.56770 0.56798 0.54900 D21 2.06008 0.00092 0.00000 0.55539 0.55419 2.61427 D22 2.98363 -0.00002 0.00000 0.01607 0.01604 2.99968 D23 -1.22442 0.00011 0.00000 0.01631 0.01628 -1.20814 D24 0.84404 0.00008 0.00000 0.01574 0.01572 0.85975 D25 -0.76189 0.00001 0.00000 0.00050 0.00050 -0.76139 D26 1.31325 0.00014 0.00000 0.00074 0.00074 1.31398 D27 -2.90148 0.00011 0.00000 0.00018 0.00017 -2.90131 D28 0.89842 0.00011 0.00000 0.01988 0.01991 0.91833 D29 2.97355 0.00025 0.00000 0.02012 0.02015 2.99370 D30 -1.24118 0.00021 0.00000 0.01956 0.01958 -1.22159 D31 2.21251 0.00024 0.00000 -0.02892 -0.02892 2.18359 D32 -1.94679 0.00074 0.00000 -0.02718 -0.02718 -1.97397 D33 0.18389 0.00033 0.00000 -0.02828 -0.02828 0.15561 D34 1.04723 -0.00013 0.00000 -0.02075 -0.02075 1.02648 D35 -3.13078 -0.00021 0.00000 -0.02098 -0.02098 3.13142 D36 -1.03367 -0.00015 0.00000 -0.02003 -0.02003 -1.05370 D37 -3.07066 0.00009 0.00000 -0.01582 -0.01582 -3.08648 D38 -0.96548 0.00001 0.00000 -0.01605 -0.01605 -0.98154 D39 1.13163 0.00007 0.00000 -0.01510 -0.01511 1.11653 D40 -1.11922 0.00009 0.00000 -0.01860 -0.01860 -1.13782 D41 0.98595 0.00001 0.00000 -0.01883 -0.01883 0.96712 D42 3.08307 0.00007 0.00000 -0.01788 -0.01788 3.06518 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 1.165295 0.001800 NO RMS Displacement 0.367791 0.001200 NO Predicted change in Energy=-3.086824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372150 -0.168111 -0.097281 2 1 0 -0.457142 -0.058111 0.987405 3 1 0 0.669001 -0.412471 -0.327013 4 6 0 -0.808523 1.098445 -0.821931 5 6 0 0.028751 2.260679 -0.683258 6 6 0 -0.447431 3.574308 -1.230461 7 1 0 0.204452 4.396247 -0.939913 8 1 0 -0.445897 3.512344 -2.323389 9 1 0 -1.466425 3.791890 -0.908084 10 1 0 1.096363 2.088706 -0.764647 11 1 0 -1.859885 1.346067 -0.644591 12 1 0 -0.984023 -1.019679 -0.402745 13 1 0 -0.773153 0.838494 -2.004988 14 8 0 -0.653144 0.346953 -3.420402 15 6 0 0.606144 0.678944 -3.883777 16 1 0 1.154606 -0.208952 -4.263616 17 6 0 0.601342 1.724944 -5.008871 18 1 0 0.121273 2.650634 -4.676457 19 1 0 1.619102 1.965620 -5.338363 20 1 0 0.042571 1.351058 -5.871980 21 1 0 1.250695 1.068763 -3.062020 22 17 0 0.235975 2.763319 1.494318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093557 0.000000 3 H 1.093839 1.766766 0.000000 4 C 1.523057 2.175957 2.170458 0.000000 5 C 2.530437 2.898964 2.771743 1.439113 0.000000 6 C 3.910942 4.255995 4.237575 2.535189 1.500600 7 H 4.677164 4.898323 4.869828 3.451889 2.158099 8 H 4.301946 4.869253 4.542321 2.865795 2.117070 9 H 4.187655 4.408406 4.751247 2.773969 2.151908 10 H 2.774010 3.176773 2.574888 2.147670 1.084432 11 H 2.192177 2.569595 3.096543 1.094591 2.098799 12 H 1.092183 1.770518 1.762647 2.166325 3.444582 13 H 2.193947 3.139774 2.541716 1.211795 2.100627 14 O 3.374519 4.430717 3.448746 2.709416 3.408708 15 C 4.001514 5.040064 3.720982 3.398847 3.616433 16 H 4.437454 5.494880 3.971659 4.172332 4.492838 17 C 5.353042 6.344683 5.147127 4.462139 4.396112 18 H 5.399782 6.304855 5.347923 4.258072 4.013261 19 H 5.998903 6.958564 5.627756 5.200337 4.928111 20 H 5.985567 7.020444 5.852274 5.127491 5.267869 21 H 3.599050 4.537003 3.164283 3.042903 2.927853 22 Cl 3.390618 2.949210 3.686516 3.037728 2.244421 6 7 8 9 10 6 C 0.000000 7 H 1.088555 0.000000 8 H 1.094684 1.765855 0.000000 9 H 1.090696 1.777101 1.767120 0.000000 10 H 2.192554 2.480115 2.614380 3.080469 0.000000 11 H 2.702467 3.694901 3.083906 2.491242 3.050463 12 H 4.698698 5.570752 4.951533 4.862024 3.757796 13 H 2.861934 3.840274 2.712554 3.225891 2.568378 14 O 3.905635 4.825462 3.356500 4.340595 3.625950 15 C 4.066108 4.758785 3.401434 4.779197 3.457848 16 H 5.106820 5.758268 4.491562 5.842614 4.186335 17 C 4.335488 4.883626 3.391655 5.036307 4.288450 18 H 3.612684 4.125027 2.569271 4.245455 4.070481 19 H 4.871682 5.220684 3.968204 5.699396 4.605136 20 H 5.169781 5.798678 4.183570 5.733672 5.266825 21 H 3.537796 4.082906 3.065141 4.408810 2.518338 22 Cl 2.923896 2.931369 3.949794 3.118920 2.509640 11 12 13 14 15 11 H 0.000000 12 H 2.534241 0.000000 13 H 1.813641 2.462611 0.000000 14 O 3.187410 3.329177 1.503134 0.000000 15 C 4.125370 4.187068 2.336186 1.382296 0.000000 16 H 4.960099 4.487464 3.148777 2.070748 1.110607 17 C 5.024751 5.591309 3.420284 2.448638 1.536221 18 H 4.677908 5.740861 3.349716 2.735753 2.179679 19 H 5.875261 6.328396 4.254961 3.385522 2.190306 20 H 5.562819 6.048704 3.985192 2.739066 2.173086 21 H 3.949249 4.053060 2.294843 2.067378 1.114759 22 Cl 3.313029 4.404352 4.119276 5.548318 5.779753 16 17 18 19 20 16 H 0.000000 17 C 2.145101 0.000000 18 H 3.068460 1.094471 0.000000 19 H 2.469737 1.096506 1.775064 0.000000 20 H 2.501417 1.094062 1.767588 1.774228 0.000000 21 H 1.756593 2.154637 2.526720 2.474230 3.071665 22 Cl 6.544622 6.595694 6.172870 7.016758 7.502948 21 22 21 H 0.000000 22 Cl 4.966024 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 -0.771890 2.133101 -0.060207 2 1 0 -1.851328 2.308187 -0.055109 3 1 0 -0.438034 2.139562 -1.101833 4 6 0 -0.417476 0.816598 0.618700 5 6 0 -0.809339 -0.397030 -0.048080 6 6 0 -0.640192 -1.708427 0.661448 7 1 0 -1.100311 -2.529258 0.114200 8 1 0 0.430932 -1.917756 0.746343 9 1 0 -1.055580 -1.670193 1.669223 10 1 0 -0.635989 -0.427654 -1.118129 11 1 0 -0.702070 0.795833 1.675442 12 1 0 -0.287880 2.972022 0.444578 13 1 0 0.792994 0.768768 0.649114 14 8 0 2.291146 0.871303 0.582489 15 6 0 2.713281 0.233987 -0.569194 16 1 0 3.333521 0.899211 -1.206554 17 6 0 3.531312 -1.040805 -0.312866 18 1 0 2.950424 -1.764988 0.266786 19 1 0 3.836109 -1.518428 -1.251642 20 1 0 4.433851 -0.803873 0.258325 21 1 0 1.850659 -0.042375 -1.218959 22 17 0 -3.030626 -0.376707 -0.368853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4172251 0.6572041 0.5613900 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 447.8377954022 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 : 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999817 -0.016590 0.003087 0.009008 Ang= -2.19 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= 8844267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1178 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1669 1392. Error on total polarization charges = 0.02469 SCF Done: E(RB3LYP) = -772.719402791 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.000329850 0.000056947 0.000268578 2 1 0.000075693 -0.000112912 -0.000150735 3 1 -0.000016286 0.000020497 0.000036799 4 6 -0.001051276 0.000070941 0.000251664 5 6 -0.000633954 0.001186933 0.001987049 6 6 0.001046843 -0.000783047 0.000176887 7 1 0.000049209 -0.000052042 -0.000015806 8 1 -0.000106334 -0.000730525 -0.000922858 9 1 0.000073863 -0.000059775 -0.000108388 10 1 -0.000091048 0.000046805 0.000159279 11 1 -0.000321449 -0.000879449 0.001422336 12 1 -0.000048017 0.000038427 -0.000241025 13 1 0.004117811 0.001347278 -0.000188868 14 8 -0.001769387 -0.001085498 -0.004321717 15 6 -0.000916672 -0.000704857 0.001198056 16 1 -0.000098271 -0.000131936 0.000348137 17 6 0.000165219 0.000108974 0.000468530 18 1 0.000131683 0.000033116 0.000123264 19 1 0.000067077 0.000031040 -0.000047253 20 1 -0.000142558 -0.000074020 -0.000208776 21 1 -0.000186460 0.001215123 0.000007574 22 17 -0.000015837 0.000457982 -0.000242729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321717 RMS 0.000954928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423913 RMS 0.000821685 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 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02661 0.00066 0.00154 0.00222 0.00289 Eigenvalues --- 0.00438 0.00687 0.01515 0.02537 0.02882 Eigenvalues --- 0.03449 0.03760 0.04085 0.04333 0.04367 Eigenvalues --- 0.04413 0.04459 0.04526 0.04793 0.04919 Eigenvalues --- 0.05499 0.06153 0.06249 0.08776 0.09506 Eigenvalues --- 0.09841 0.11405 0.11591 0.11723 0.11992 Eigenvalues --- 0.12238 0.12445 0.13108 0.13549 0.14331 Eigenvalues --- 0.15030 0.15714 0.15736 0.16919 0.18846 Eigenvalues --- 0.19358 0.22709 0.25849 0.26751 0.27290 Eigenvalues --- 0.29633 0.30255 0.32418 0.32479 0.32740 Eigenvalues --- 0.32956 0.32969 0.33053 0.33407 0.33881 Eigenvalues --- 0.34040 0.34687 0.35138 0.37557 0.40076 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.62589 -0.60880 0.22382 0.14871 -0.11974 R5 A18 D25 D26 D27 1 -0.10790 -0.10733 0.10694 0.09792 0.09762 RFO step: Lambda0=7.371595072D-05 Lambda=-1.81212207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09397957 RMS(Int)= 0.00508316 Iteration 2 RMS(Cart)= 0.01449534 RMS(Int)= 0.00028393 Iteration 3 RMS(Cart)= 0.00016533 RMS(Int)= 0.00027445 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06652 -0.00016 0.00000 0.00022 0.00022 2.06674 R2 2.06706 -0.00002 0.00000 -0.00003 -0.00003 2.06703 R3 2.87816 -0.00012 0.00000 -0.00264 -0.00264 2.87552 R4 2.06393 0.00006 0.00000 0.00012 0.00012 2.06405 R5 2.71953 0.00040 0.00000 -0.01138 -0.01138 2.70815 R6 2.06848 0.00034 0.00000 0.00032 0.00032 2.06880 R7 2.28996 0.00247 0.00000 0.03326 0.03327 2.32323 R8 2.83572 -0.00148 0.00000 -0.00479 -0.00479 2.83094 R9 2.04928 -0.00010 0.00000 -0.00054 -0.00054 2.04874 R10 4.24134 -0.00013 0.00000 0.06657 0.06657 4.30791 R11 2.05707 -0.00001 0.00000 -0.00027 -0.00027 2.05680 R12 2.06865 0.00095 0.00000 0.00249 0.00249 2.07114 R13 2.06112 -0.00011 0.00000 0.00004 0.00004 2.06115 R14 2.84051 0.00228 0.00000 -0.01266 -0.01267 2.82784 R15 2.61216 -0.00147 0.00000 -0.00103 -0.00103 2.61113 R16 2.09874 -0.00006 0.00000 -0.00169 -0.00169 2.09705 R17 2.90304 -0.00018 0.00000 -0.00170 -0.00170 2.90134 R18 2.10659 0.00032 0.00000 0.00029 0.00029 2.10688 R19 2.06825 0.00001 0.00000 -0.00001 -0.00001 2.06824 R20 2.07210 0.00007 0.00000 -0.00021 -0.00021 2.07189 R21 2.06748 0.00027 0.00000 0.00055 0.00055 2.06803 A1 1.88049 -0.00009 0.00000 -0.00068 -0.00068 1.87981 A2 1.94551 0.00024 0.00000 0.00039 0.00039 1.94590 A3 1.88841 0.00009 0.00000 -0.00101 -0.00101 1.88740 A4 1.93752 -0.00000 0.00000 0.00169 0.00169 1.93921 A5 1.87583 0.00007 0.00000 0.00015 0.00015 1.87598 A6 1.93350 -0.00030 0.00000 -0.00062 -0.00062 1.93288 A7 2.04773 0.00015 0.00000 0.00926 0.00822 2.05595 A8 1.96734 -0.00089 0.00000 -0.00790 -0.00752 1.95982 A9 1.85225 0.00092 0.00000 0.01601 0.01613 1.86838 A10 1.93961 0.00078 0.00000 0.01024 0.01063 1.95024 A11 1.82383 -0.00106 0.00000 -0.01236 -0.01227 1.81156 A12 1.80774 0.00010 0.00000 -0.01937 -0.01932 1.78843 A13 2.07970 -0.00069 0.00000 -0.00027 -0.00029 2.07941 A14 2.02358 0.00026 0.00000 0.00152 0.00153 2.02511 A15 1.90506 0.00097 0.00000 0.01006 0.01007 1.91512 A16 2.00850 -0.00015 0.00000 0.00111 0.00112 2.00962 A17 1.75895 0.00017 0.00000 -0.00317 -0.00318 1.75577 A18 1.58823 -0.00017 0.00000 -0.01172 -0.01172 1.57651 A19 1.95372 0.00013 0.00000 0.00287 0.00287 1.95659 A20 1.89028 -0.00097 0.00000 -0.00553 -0.00552 1.88476 A21 1.94262 0.00014 0.00000 0.00126 0.00125 1.94387 A22 1.88429 0.00043 0.00000 0.00548 0.00548 1.88978 A23 1.90706 0.00004 0.00000 0.00041 0.00041 1.90747 A24 1.88357 0.00024 0.00000 -0.00470 -0.00472 1.87885 A25 1.88584 -0.00442 0.00000 -0.09207 -0.09207 1.79377 A26 1.95253 -0.00019 0.00000 0.00029 0.00029 1.95282 A27 1.98908 0.00019 0.00000 -0.00153 -0.00155 1.98753 A28 1.94295 0.00018 0.00000 -0.00160 -0.00163 1.94132 A29 1.87069 0.00032 0.00000 0.00725 0.00725 1.87794 A30 1.81950 0.00037 0.00000 0.00334 0.00336 1.82285 A31 1.87925 -0.00087 0.00000 -0.00732 -0.00734 1.87192 A32 1.93352 -0.00013 0.00000 -0.00156 -0.00156 1.93196 A33 1.94617 0.00006 0.00000 -0.00160 -0.00160 1.94458 A34 1.92483 0.00004 0.00000 0.00309 0.00310 1.92792 A35 1.88888 -0.00001 0.00000 -0.00047 -0.00047 1.88841 A36 1.88034 0.00007 0.00000 0.00115 0.00115 1.88150 A37 1.88810 -0.00002 0.00000 -0.00058 -0.00058 1.88752 A38 3.25170 -0.00006 0.00000 0.01028 0.01033 3.26203 A39 3.07511 0.00367 0.00000 0.16978 0.16929 3.24440 D1 1.19996 0.00035 0.00000 0.01389 0.01397 1.21393 D2 -1.08674 -0.00004 0.00000 -0.00257 -0.00250 -1.08924 D3 -3.05380 -0.00025 0.00000 0.01512 0.01497 -3.03883 D4 -0.89662 0.00031 0.00000 0.01335 0.01343 -0.88319 D5 3.09987 -0.00008 0.00000 -0.00312 -0.00304 3.09683 D6 1.13281 -0.00029 0.00000 0.01458 0.01443 1.14724 D7 -2.97935 0.00042 0.00000 0.01246 0.01254 -2.96681 D8 1.01714 0.00003 0.00000 -0.00401 -0.00394 1.01321 D9 -0.94992 -0.00018 0.00000 0.01368 0.01354 -0.93638 D10 -3.00621 -0.00091 0.00000 -0.05663 -0.05681 -3.06302 D11 0.76001 0.00007 0.00000 -0.06086 -0.06105 0.69896 D12 -1.00142 -0.00038 0.00000 -0.05315 -0.05334 -1.05476 D13 -0.70685 -0.00129 0.00000 -0.04872 -0.04872 -0.75557 D14 3.05938 -0.00030 0.00000 -0.05295 -0.05296 3.00642 D15 1.29795 -0.00076 0.00000 -0.04524 -0.04525 1.25270 D16 1.23208 -0.00139 0.00000 -0.07305 -0.07285 1.15924 D17 -1.28488 -0.00040 0.00000 -0.07729 -0.07709 -1.36197 D18 -3.04631 -0.00086 0.00000 -0.06958 -0.06937 -3.11568 D19 -1.60728 -0.00100 0.00000 0.11938 0.11766 -1.48962 D20 0.54900 0.00004 0.00000 0.17383 0.17548 0.72448 D21 2.61427 -0.00003 0.00000 0.15029 0.15035 2.76462 D22 2.99968 0.00075 0.00000 0.02950 0.02950 3.02918 D23 -1.20814 0.00073 0.00000 0.03443 0.03443 -1.17371 D24 0.85975 0.00050 0.00000 0.02598 0.02598 0.88573 D25 -0.76139 -0.00009 0.00000 0.03385 0.03385 -0.72753 D26 1.31398 -0.00011 0.00000 0.03878 0.03878 1.35277 D27 -2.90131 -0.00034 0.00000 0.03033 0.03033 -2.87098 D28 0.91833 -0.00024 0.00000 0.01931 0.01932 0.93765 D29 2.99370 -0.00026 0.00000 0.02425 0.02425 3.01795 D30 -1.22159 -0.00049 0.00000 0.01579 0.01580 -1.20580 D31 2.18359 -0.00059 0.00000 -0.16298 -0.16298 2.02061 D32 -1.97397 -0.00017 0.00000 -0.15429 -0.15429 -2.12826 D33 0.15561 -0.00104 0.00000 -0.16631 -0.16631 -0.01070 D34 1.02648 -0.00006 0.00000 0.00266 0.00266 1.02914 D35 3.13142 -0.00013 0.00000 -0.00007 -0.00006 3.13136 D36 -1.05370 -0.00010 0.00000 0.00022 0.00023 -1.05347 D37 -3.08648 0.00006 0.00000 0.00743 0.00744 -3.07904 D38 -0.98154 -0.00001 0.00000 0.00470 0.00471 -0.97683 D39 1.11653 0.00003 0.00000 0.00500 0.00500 1.12153 D40 -1.13782 0.00023 0.00000 0.01127 0.01125 -1.12657 D41 0.96712 0.00016 0.00000 0.00854 0.00853 0.97564 D42 3.06518 0.00019 0.00000 0.00883 0.00882 3.07400 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.306939 0.001800 NO RMS Displacement 0.099081 0.001200 NO Predicted change in Energy=-1.076697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312505 -0.178543 -0.113059 2 1 0 -0.447658 -0.115406 0.970392 3 1 0 0.745271 -0.380209 -0.305144 4 6 0 -0.761413 1.099488 -0.806288 5 6 0 0.026931 2.279704 -0.607925 6 6 0 -0.442117 3.577001 -1.192065 7 1 0 0.178571 4.414866 -0.880022 8 1 0 -0.387011 3.496250 -2.283698 9 1 0 -1.480646 3.779732 -0.927454 10 1 0 1.101847 2.138600 -0.603121 11 1 0 -1.828892 1.296194 -0.663819 12 1 0 -0.881633 -1.036689 -0.477318 13 1 0 -0.687889 0.897886 -2.016817 14 8 0 -0.770633 0.494955 -3.455602 15 6 0 0.519768 0.700114 -3.905049 16 1 0 1.004943 -0.248009 -4.216702 17 6 0 0.619382 1.681191 -5.081817 18 1 0 0.210768 2.658415 -4.806276 19 1 0 1.659496 1.821966 -5.398720 20 1 0 0.049239 1.309747 -5.938890 21 1 0 1.173134 1.092404 -3.091260 22 17 0 0.073550 2.810429 1.608591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093672 0.000000 3 H 1.093826 1.766407 0.000000 4 C 1.521660 2.175086 2.170425 0.000000 5 C 2.530432 2.907381 2.771790 1.433089 0.000000 6 C 3.909624 4.279032 4.225639 2.527616 1.498067 7 H 4.682819 4.933513 4.862548 3.446845 2.157765 8 H 4.268645 4.861773 4.497074 2.840315 2.111765 9 H 4.206629 4.454321 4.758895 2.777712 2.150575 10 H 2.758570 3.155543 2.561315 2.143075 1.084149 11 H 2.185776 2.563409 3.092780 1.094761 2.101070 12 H 1.092248 1.770018 1.762789 2.164700 3.441076 13 H 2.218988 3.163525 2.572411 1.229402 2.098896 14 O 3.440360 4.479540 3.604061 2.717427 3.454085 15 C 3.980441 5.036955 3.765271 3.376870 3.689041 16 H 4.310497 5.388282 3.922396 4.070219 4.513215 17 C 5.386612 6.402778 5.204020 4.530466 4.552464 18 H 5.508941 6.441855 5.457024 4.401737 4.219404 19 H 5.985736 6.982771 5.624046 5.241489 5.081979 20 H 6.023801 7.072210 5.922795 5.200478 5.418534 21 H 3.562599 4.536826 3.180267 2.993931 2.981680 22 Cl 3.470889 3.039649 3.780709 3.075081 2.279646 6 7 8 9 10 6 C 0.000000 7 H 1.088413 0.000000 8 H 1.096002 1.770323 0.000000 9 H 1.090716 1.777258 1.765162 0.000000 10 H 2.190816 2.471942 2.623786 3.076975 0.000000 11 H 2.721078 3.715207 3.089219 2.521654 3.050010 12 H 4.689368 5.568272 4.904610 4.874356 3.745995 13 H 2.813943 3.796341 2.629306 3.181228 2.596356 14 O 3.838037 4.785426 3.244734 4.205403 3.787400 15 C 4.069642 4.802769 3.356994 4.727767 3.648396 16 H 5.086562 5.792989 4.437738 5.763680 4.331658 17 C 4.455451 5.032134 3.483782 5.106146 4.527771 18 H 3.785839 4.301351 2.724464 4.377613 4.327902 19 H 5.019250 5.416170 4.085925 5.803926 4.838285 20 H 5.283391 5.937225 4.281535 5.792743 5.501401 21 H 3.519829 4.113087 2.977363 4.352739 2.700082 22 Cl 2.949104 2.962843 3.978992 3.128353 2.529905 11 12 13 14 15 11 H 0.000000 12 H 2.524763 0.000000 13 H 1.814150 2.479955 0.000000 14 O 3.091270 3.350885 1.496430 0.000000 15 C 4.046862 4.090202 2.250105 1.381748 0.000000 16 H 4.799808 4.261945 3.003040 2.069767 1.109711 17 C 5.065666 5.553497 3.422973 2.446196 1.535323 18 H 4.814125 5.795430 3.418790 2.732769 2.177759 19 H 5.904623 6.232932 4.219171 3.382631 2.188283 20 H 5.599458 6.016731 4.011938 2.739124 2.174755 21 H 3.866026 3.948138 2.157701 2.065895 1.114914 22 Cl 3.328068 4.479253 4.169076 5.632061 5.920538 16 17 18 19 20 16 H 0.000000 17 C 2.149161 0.000000 18 H 3.070116 1.094466 0.000000 19 H 2.471923 1.096395 1.774669 0.000000 20 H 2.511156 1.094353 1.768562 1.774001 0.000000 21 H 1.758299 2.148402 2.513925 2.468437 3.069100 22 Cl 6.644966 6.806957 6.418134 7.252220 7.695265 21 22 21 H 0.000000 22 Cl 5.123406 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 -0.727520 2.139821 -0.120795 2 1 0 -1.797311 2.362960 -0.077485 3 1 0 -0.430683 2.136858 -1.173569 4 6 0 -0.408556 0.807879 0.542259 5 6 0 -0.855228 -0.387364 -0.110139 6 6 0 -0.647630 -1.708300 0.565314 7 1 0 -1.126576 -2.523643 0.026361 8 1 0 0.429987 -1.905225 0.599698 9 1 0 -1.013666 -1.691368 1.592636 10 1 0 -0.762904 -0.402765 -1.190239 11 1 0 -0.656779 0.804853 1.608504 12 1 0 -0.190074 2.954579 0.369436 13 1 0 0.815617 0.695253 0.554379 14 8 0 2.302456 0.742118 0.716909 15 6 0 2.757597 0.253127 -0.492621 16 1 0 3.327048 1.018023 -1.060174 17 6 0 3.650065 -0.989558 -0.364350 18 1 0 3.112434 -1.802015 0.134370 19 1 0 3.979373 -1.349032 -1.346398 20 1 0 4.539560 -0.761937 0.231128 21 1 0 1.909324 -0.016829 -1.163881 22 17 0 -3.127492 -0.361781 -0.291650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5065304 0.6283598 0.5415447 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 444.8877091195 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.93D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999937 -0.011110 -0.000838 0.001514 Ang= -1.29 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= 8833968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1450 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1456 716. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -772.719786811 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000551966 -0.000184066 0.000078050 2 1 -0.000034652 -0.000092712 0.000043602 3 1 0.000039317 -0.000000261 0.000133764 4 6 0.000989618 -0.000348935 -0.000612452 5 6 -0.000027155 -0.000147023 -0.001433442 6 6 0.000128290 0.000207396 0.000254638 7 1 0.000034183 -0.000033345 -0.000035632 8 1 0.000171137 0.000006205 -0.000121068 9 1 -0.000001833 0.000042661 -0.000019861 10 1 0.000274142 -0.000055075 0.000287582 11 1 0.000084771 -0.000218099 -0.000445052 12 1 0.000008854 0.000072511 -0.000000908 13 1 -0.004784514 -0.000328861 0.000712588 14 8 0.000937125 0.001258986 0.002530686 15 6 0.001343222 -0.000288605 -0.000793480 16 1 0.000244615 -0.000166306 -0.000367600 17 6 0.000022852 -0.000124288 -0.000075533 18 1 0.000002071 -0.000039550 0.000155611 19 1 0.000028235 -0.000016375 -0.000049633 20 1 -0.000048629 -0.000024885 -0.000056022 21 1 0.000074578 0.000463987 -0.000098387 22 17 -0.000038192 0.000016639 -0.000087453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004784514 RMS 0.000777857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375230 RMS 0.000667225 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 8 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02730 -0.00152 0.00162 0.00225 0.00299 Eigenvalues --- 0.00489 0.00721 0.01534 0.02569 0.03182 Eigenvalues --- 0.03738 0.04075 0.04327 0.04366 0.04396 Eigenvalues --- 0.04452 0.04490 0.04632 0.04830 0.04946 Eigenvalues --- 0.05559 0.06138 0.06212 0.08658 0.09502 Eigenvalues --- 0.09840 0.11426 0.11591 0.11723 0.11992 Eigenvalues --- 0.12238 0.12442 0.13126 0.13535 0.14313 Eigenvalues --- 0.15028 0.15708 0.15738 0.16949 0.19113 Eigenvalues --- 0.19463 0.22700 0.25856 0.26750 0.27290 Eigenvalues --- 0.29634 0.30254 0.32418 0.32479 0.32740 Eigenvalues --- 0.32957 0.32974 0.33053 0.33407 0.33881 Eigenvalues --- 0.34040 0.34687 0.35140 0.37612 0.40073 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D11 1 0.62412 -0.60537 0.22013 0.15834 -0.11073 D25 R5 A18 D26 D27 1 0.10987 -0.10769 -0.10715 0.10077 0.10062 RFO step: Lambda0=1.470821785D-05 Lambda=-1.86506423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11023904 RMS(Int)= 0.02641208 Iteration 2 RMS(Cart)= 0.09575517 RMS(Int)= 0.00405933 Iteration 3 RMS(Cart)= 0.00508061 RMS(Int)= 0.00023615 Iteration 4 RMS(Cart)= 0.00002107 RMS(Int)= 0.00023590 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06674 0.00004 0.00000 0.00093 0.00093 2.06767 R2 2.06703 0.00002 0.00000 0.00032 0.00032 2.06735 R3 2.87552 0.00046 0.00000 0.00235 0.00235 2.87787 R4 2.06405 -0.00005 0.00000 0.00019 0.00019 2.06424 R5 2.70815 0.00012 0.00000 0.00831 0.00831 2.71646 R6 2.06880 -0.00018 0.00000 0.00023 0.00023 2.06903 R7 2.32323 -0.00217 0.00000 -0.01811 -0.01811 2.30513 R8 2.83094 0.00007 0.00000 0.00125 0.00124 2.83218 R9 2.04874 0.00028 0.00000 0.00209 0.00209 2.05083 R10 4.30791 -0.00008 0.00000 -0.06022 -0.06022 4.24769 R11 2.05680 -0.00002 0.00000 0.00037 0.00037 2.05718 R12 2.07114 0.00011 0.00000 -0.00065 -0.00065 2.07049 R13 2.06115 0.00001 0.00000 0.00037 0.00037 2.06153 R14 2.82784 -0.00164 0.00000 -0.01379 -0.01379 2.81405 R15 2.61113 0.00196 0.00000 0.00536 0.00536 2.61649 R16 2.09705 0.00035 0.00000 0.00274 0.00274 2.09979 R17 2.90134 -0.00009 0.00000 -0.00070 -0.00070 2.90064 R18 2.10688 0.00014 0.00000 -0.00066 -0.00066 2.10622 R19 2.06824 0.00001 0.00000 0.00035 0.00035 2.06859 R20 2.07189 0.00004 0.00000 0.00041 0.00041 2.07230 R21 2.06803 0.00007 0.00000 -0.00021 -0.00021 2.06781 A1 1.87981 -0.00010 0.00000 -0.00191 -0.00191 1.87790 A2 1.94590 0.00010 0.00000 0.00495 0.00495 1.95085 A3 1.88740 -0.00004 0.00000 -0.00339 -0.00339 1.88402 A4 1.93921 0.00011 0.00000 -0.00018 -0.00018 1.93903 A5 1.87598 0.00002 0.00000 -0.00002 -0.00002 1.87596 A6 1.93288 -0.00010 0.00000 0.00023 0.00023 1.93311 A7 2.05595 -0.00007 0.00000 -0.00968 -0.00904 2.04691 A8 1.95982 -0.00015 0.00000 0.00212 0.00141 1.96123 A9 1.86838 0.00076 0.00000 0.02750 0.02735 1.89573 A10 1.95024 0.00046 0.00000 0.00219 0.00235 1.95260 A11 1.81156 -0.00087 0.00000 -0.00699 -0.00696 1.80460 A12 1.78843 -0.00019 0.00000 -0.01498 -0.01501 1.77342 A13 2.07941 0.00076 0.00000 0.00498 0.00495 2.08436 A14 2.02511 -0.00031 0.00000 -0.00774 -0.00777 2.01733 A15 1.91512 -0.00021 0.00000 -0.00382 -0.00384 1.91129 A16 2.00962 -0.00031 0.00000 -0.00620 -0.00623 2.00339 A17 1.75577 -0.00021 0.00000 0.00616 0.00617 1.76194 A18 1.57651 0.00006 0.00000 0.01181 0.01184 1.58835 A19 1.95659 -0.00007 0.00000 -0.00207 -0.00207 1.95451 A20 1.88476 -0.00002 0.00000 -0.00382 -0.00382 1.88094 A21 1.94387 0.00009 0.00000 0.00218 0.00219 1.94606 A22 1.88978 -0.00002 0.00000 0.00296 0.00296 1.89274 A23 1.90747 0.00000 0.00000 -0.00110 -0.00110 1.90637 A24 1.87885 0.00001 0.00000 0.00204 0.00204 1.88089 A25 1.79377 0.00250 0.00000 0.09443 0.09443 1.88820 A26 1.95282 0.00034 0.00000 0.00846 0.00846 1.96128 A27 1.98753 -0.00036 0.00000 -0.00963 -0.00965 1.97788 A28 1.94132 0.00031 0.00000 0.00093 0.00086 1.94218 A29 1.87794 -0.00023 0.00000 0.00051 0.00053 1.87847 A30 1.82285 0.00020 0.00000 0.00539 0.00538 1.82824 A31 1.87192 -0.00025 0.00000 -0.00488 -0.00491 1.86701 A32 1.93196 -0.00024 0.00000 -0.00410 -0.00410 1.92786 A33 1.94458 0.00007 0.00000 0.00295 0.00295 1.94753 A34 1.92792 0.00005 0.00000 -0.00164 -0.00165 1.92628 A35 1.88841 0.00007 0.00000 0.00027 0.00027 1.88868 A36 1.88150 0.00009 0.00000 0.00169 0.00168 1.88318 A37 1.88752 -0.00003 0.00000 0.00096 0.00096 1.88847 A38 3.26203 -0.00168 0.00000 -0.08357 -0.08332 3.17871 A39 3.24440 -0.00438 0.00000 -0.13289 -0.13258 3.11181 D1 1.21393 0.00042 0.00000 0.00179 0.00178 1.21570 D2 -1.08924 -0.00006 0.00000 0.00609 0.00590 -1.08334 D3 -3.03883 -0.00018 0.00000 0.00734 0.00754 -3.03129 D4 -0.88319 0.00040 0.00000 0.00099 0.00097 -0.88221 D5 3.09683 -0.00008 0.00000 0.00528 0.00510 3.10193 D6 1.14724 -0.00020 0.00000 0.00654 0.00674 1.15398 D7 -2.96681 0.00037 0.00000 0.00098 0.00096 -2.96585 D8 1.01321 -0.00010 0.00000 0.00527 0.00509 1.01829 D9 -0.93638 -0.00022 0.00000 0.00653 0.00673 -0.92965 D10 -3.06302 -0.00005 0.00000 -0.06932 -0.06919 -3.13222 D11 0.69896 -0.00017 0.00000 -0.05239 -0.05227 0.64669 D12 -1.05476 0.00002 0.00000 -0.06091 -0.06080 -1.11555 D13 -0.75557 0.00015 0.00000 -0.07358 -0.07368 -0.82925 D14 3.00642 0.00003 0.00000 -0.05665 -0.05676 2.94965 D15 1.25270 0.00021 0.00000 -0.06518 -0.06529 1.18741 D16 1.15924 -0.00033 0.00000 -0.09350 -0.09351 1.06573 D17 -1.36197 -0.00045 0.00000 -0.07657 -0.07659 -1.43855 D18 -3.11568 -0.00027 0.00000 -0.08509 -0.08511 3.08239 D19 -1.48962 0.00061 0.00000 0.36609 0.36773 -1.12189 D20 0.72448 -0.00071 0.00000 0.33313 0.33265 1.05714 D21 2.76462 -0.00024 0.00000 0.33015 0.32900 3.09362 D22 3.02918 -0.00002 0.00000 0.04489 0.04490 3.07407 D23 -1.17371 -0.00010 0.00000 0.04484 0.04485 -1.12886 D24 0.88573 -0.00004 0.00000 0.04623 0.04624 0.93197 D25 -0.72753 0.00010 0.00000 0.02753 0.02754 -0.69999 D26 1.35277 0.00002 0.00000 0.02748 0.02749 1.38026 D27 -2.87098 0.00007 0.00000 0.02887 0.02888 -2.84210 D28 0.93765 -0.00001 0.00000 0.04243 0.04242 0.98006 D29 3.01795 -0.00009 0.00000 0.04238 0.04237 3.06032 D30 -1.20580 -0.00003 0.00000 0.04377 0.04375 -1.16204 D31 2.02061 0.00018 0.00000 -0.18513 -0.18510 1.83551 D32 -2.12826 -0.00013 0.00000 -0.18514 -0.18515 -2.31341 D33 -0.01070 -0.00048 0.00000 -0.19782 -0.19783 -0.20853 D34 1.02914 0.00001 0.00000 0.04372 0.04374 1.07288 D35 3.13136 -0.00002 0.00000 0.04326 0.04327 -3.10856 D36 -1.05347 0.00002 0.00000 0.04530 0.04532 -1.00815 D37 -3.07904 0.00003 0.00000 0.04840 0.04841 -3.03063 D38 -0.97683 0.00000 0.00000 0.04793 0.04794 -0.92889 D39 1.12153 0.00004 0.00000 0.04998 0.04998 1.17152 D40 -1.12657 0.00003 0.00000 0.05254 0.05253 -1.07404 D41 0.97564 0.00000 0.00000 0.05207 0.05206 1.02770 D42 3.07400 0.00005 0.00000 0.05412 0.05410 3.12811 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.772997 0.001800 NO RMS Displacement 0.179911 0.001200 NO Predicted change in Energy=-1.259703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205809 -0.172737 -0.195819 2 1 0 -0.241605 -0.178515 0.897742 3 1 0 0.838986 -0.302320 -0.493197 4 6 0 -0.784832 1.111993 -0.773253 5 6 0 -0.033410 2.321153 -0.574089 6 6 0 -0.564797 3.615273 -1.111730 7 1 0 0.063616 4.460121 -0.835322 8 1 0 -0.584130 3.540530 -2.204664 9 1 0 -1.585023 3.800289 -0.772617 10 1 0 1.045557 2.216174 -0.624938 11 1 0 -1.842269 1.242640 -0.521216 12 1 0 -0.759710 -1.042904 -0.555311 13 1 0 -0.833165 1.006066 -1.987503 14 8 0 -0.853418 0.817683 -3.464534 15 6 0 0.454841 0.705817 -3.903875 16 1 0 0.725426 -0.339829 -4.164803 17 6 0 0.763297 1.584155 -5.124308 18 1 0 0.619821 2.641666 -4.880696 19 1 0 1.795719 1.448668 -5.468272 20 1 0 0.091921 1.335608 -5.951859 21 1 0 1.176010 0.994545 -3.104624 22 17 0 0.075475 2.784013 1.622821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094162 0.000000 3 H 1.093993 1.765705 0.000000 4 C 1.522902 2.180076 2.171520 0.000000 5 C 2.528299 2.908259 2.765905 1.437487 0.000000 6 C 3.913666 4.305259 4.207223 2.535624 1.498725 7 H 4.684542 4.961211 4.837262 3.454516 2.157045 8 H 4.238742 4.855259 4.440932 2.826130 2.109253 9 H 4.244981 4.519486 4.773395 2.804860 2.152849 10 H 2.730742 3.116067 2.530383 2.142787 1.085254 11 H 2.187962 2.568121 3.094643 1.094881 2.106646 12 H 1.092351 1.768322 1.762995 2.166036 3.441619 13 H 2.234566 3.174558 2.596327 1.219820 2.089690 14 O 3.476323 4.516213 3.598261 2.708194 3.359688 15 C 3.867557 4.931796 3.577238 3.391543 3.732985 16 H 4.080190 5.156601 3.673553 3.986386 4.533198 17 C 5.321263 6.354677 5.001171 4.642340 4.677863 18 H 5.527259 6.487358 5.288217 4.602611 4.367642 19 H 5.868034 6.879284 5.360286 5.368035 5.297166 20 H 5.957830 7.022880 5.747861 5.257058 5.468767 21 H 3.425363 4.405069 2.935131 3.048604 3.102611 22 Cl 3.482664 3.066407 3.819154 3.045809 2.247779 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.095657 1.772095 0.000000 9 H 1.090912 1.776885 1.766358 0.000000 10 H 2.188078 2.458408 2.627801 3.074278 0.000000 11 H 2.758628 3.752765 3.114035 2.582818 3.049273 12 H 4.695339 5.571316 4.874327 4.917813 3.726315 13 H 2.765314 3.749965 2.555912 3.138300 2.617355 14 O 3.666809 4.584873 3.012255 4.083822 3.691231 15 C 4.159407 4.864554 3.464445 4.851967 3.658081 16 H 5.160306 5.879027 4.540294 5.829724 4.377931 17 C 4.689355 5.211155 3.763945 5.418771 4.552302 18 H 4.068947 4.470033 3.068973 4.804170 4.298113 19 H 5.407926 5.790791 4.548703 6.245696 4.960816 20 H 5.390268 5.995193 4.400022 5.975897 5.482783 21 H 3.724278 4.289216 3.223362 4.575343 2.767352 22 Cl 2.928944 2.975222 3.956898 3.086777 2.513150 11 12 13 14 15 11 H 0.000000 12 H 2.529191 0.000000 13 H 1.795622 2.500970 0.000000 14 O 3.133933 3.454583 1.489133 0.000000 15 C 4.123988 3.968128 2.328431 1.384586 0.000000 16 H 4.730010 3.965902 2.996877 2.079173 1.111159 17 C 5.300384 5.486049 3.566851 2.440512 1.534953 18 H 5.198483 5.847061 3.627247 2.739135 2.174606 19 H 6.144166 6.072507 4.384368 3.380982 2.190232 20 H 5.765555 5.958635 4.084176 2.710848 2.173151 21 H 3.980648 3.794365 2.298886 2.068670 1.114563 22 Cl 3.263505 4.481862 4.125672 5.532673 5.916688 16 17 18 19 20 16 H 0.000000 17 C 2.150302 0.000000 18 H 3.068056 1.094652 0.000000 19 H 2.458309 1.096614 1.775170 0.000000 20 H 2.530215 1.094240 1.769705 1.774702 0.000000 21 H 1.762828 2.144084 2.485314 2.485377 3.065668 22 Cl 6.608890 6.887417 6.527810 7.417951 7.711934 21 22 21 H 0.000000 22 Cl 5.173211 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 -0.641103 2.127387 -0.116105 2 1 0 -1.698267 2.403495 -0.174075 3 1 0 -0.252451 2.090356 -1.138064 4 6 0 -0.443342 0.794889 0.594225 5 6 0 -0.888931 -0.388593 -0.089287 6 6 0 -0.728812 -1.724506 0.570922 7 1 0 -1.165891 -2.526698 -0.021130 8 1 0 0.344272 -1.917970 0.678284 9 1 0 -1.170037 -1.732910 1.568589 10 1 0 -0.742302 -0.392018 -1.164584 11 1 0 -0.789302 0.820887 1.632686 12 1 0 -0.112516 2.927332 0.407264 13 1 0 0.752814 0.604356 0.738679 14 8 0 2.225288 0.426787 0.872118 15 6 0 2.764015 0.315365 -0.398487 16 1 0 3.295774 1.238308 -0.714846 17 6 0 3.743196 -0.857874 -0.542697 18 1 0 3.233581 -1.807395 -0.350435 19 1 0 4.177507 -0.899538 -1.548779 20 1 0 4.560437 -0.762735 0.178709 21 1 0 1.967331 0.170232 -1.164309 22 17 0 -3.119611 -0.307647 -0.353903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5444404 0.6191006 0.5447390 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 445.2196582307 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.93D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999456 -0.032381 0.005324 0.003234 Ang= -3.78 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= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1292 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1132 89. Error on total polarization charges = 0.02437 SCF Done: E(RB3LYP) = -772.719303124 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 -0.000164115 0.000329925 0.000039108 2 1 -0.000120459 0.000005055 -0.000027503 3 1 -0.000189165 0.000036369 -0.000044368 4 6 -0.001402585 0.000142709 0.000672472 5 6 -0.000326179 0.000041366 0.001595854 6 6 -0.000059612 -0.000099908 0.000459073 7 1 -0.000148042 0.000043528 0.000184727 8 1 0.000338915 -0.000367657 0.000011034 9 1 -0.000052113 -0.000130661 -0.000231331 10 1 -0.000192111 -0.000071161 -0.000804437 11 1 -0.000104258 0.000285975 0.000813465 12 1 -0.000011010 -0.000138635 -0.000088129 13 1 0.004717591 0.001221028 -0.000638528 14 8 -0.001197692 -0.002655470 -0.003255431 15 6 -0.000874283 0.001435529 0.001950338 16 1 -0.000441808 0.000142906 -0.000101216 17 6 -0.000113229 0.000359374 0.000110218 18 1 -0.000092822 -0.000174058 -0.000275382 19 1 0.000031317 -0.000003111 0.000137518 20 1 0.000174508 -0.000093690 -0.000228472 21 1 -0.000093458 -0.000233769 0.000227344 22 17 0.000320611 -0.000075645 -0.000506353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717591 RMS 0.000939985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488105 RMS 0.000721592 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 5 6 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02304 -0.00005 0.00167 0.00208 0.00290 Eigenvalues --- 0.00423 0.00642 0.01575 0.02571 0.03191 Eigenvalues --- 0.03736 0.04076 0.04326 0.04367 0.04420 Eigenvalues --- 0.04454 0.04495 0.04720 0.04839 0.04947 Eigenvalues --- 0.05903 0.06210 0.06409 0.08728 0.09506 Eigenvalues --- 0.09845 0.11443 0.11592 0.11740 0.11993 Eigenvalues --- 0.12240 0.12453 0.13163 0.13541 0.14409 Eigenvalues --- 0.15036 0.15724 0.15757 0.16965 0.19124 Eigenvalues --- 0.19466 0.22718 0.25857 0.26770 0.27294 Eigenvalues --- 0.29637 0.30262 0.32419 0.32480 0.32740 Eigenvalues --- 0.32959 0.32977 0.33053 0.33407 0.33882 Eigenvalues --- 0.34040 0.34688 0.35140 0.37627 0.40112 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D13 1 -0.63921 0.60219 0.23978 -0.12883 0.12420 R5 D25 D27 D17 D26 1 -0.11405 0.10532 0.10101 -0.10064 0.10039 RFO step: Lambda0=2.000524543D-05 Lambda=-1.15787372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09936927 RMS(Int)= 0.00693905 Iteration 2 RMS(Cart)= 0.01478361 RMS(Int)= 0.00011916 Iteration 3 RMS(Cart)= 0.00022024 RMS(Int)= 0.00007328 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06767 -0.00002 0.00000 -0.00038 -0.00038 2.06729 R2 2.06735 -0.00018 0.00000 -0.00045 -0.00045 2.06690 R3 2.87787 -0.00044 0.00000 -0.00090 -0.00090 2.87697 R4 2.06424 0.00015 0.00000 0.00006 0.00006 2.06431 R5 2.71646 -0.00045 0.00000 -0.00476 -0.00476 2.71170 R6 2.06903 0.00032 0.00000 0.00004 0.00004 2.06907 R7 2.30513 0.00199 0.00000 0.01138 0.01138 2.31651 R8 2.83218 -0.00068 0.00000 -0.00047 -0.00047 2.83171 R9 2.05083 -0.00014 0.00000 -0.00090 -0.00090 2.04993 R10 4.24769 -0.00049 0.00000 0.02514 0.02514 4.27283 R11 2.05718 0.00001 0.00000 -0.00020 -0.00020 2.05697 R12 2.07049 0.00001 0.00000 0.00026 0.00026 2.07075 R13 2.06153 -0.00006 0.00000 -0.00027 -0.00027 2.06126 R14 2.81405 0.00162 0.00000 0.00245 0.00245 2.81651 R15 2.61649 -0.00205 0.00000 -0.00281 -0.00281 2.61368 R16 2.09979 -0.00022 0.00000 -0.00128 -0.00128 2.09851 R17 2.90064 0.00024 0.00000 0.00058 0.00058 2.90122 R18 2.10622 0.00004 0.00000 0.00013 0.00013 2.10635 R19 2.06859 -0.00022 0.00000 -0.00035 -0.00035 2.06824 R20 2.07230 -0.00001 0.00000 -0.00021 -0.00021 2.07209 R21 2.06781 0.00009 0.00000 0.00021 0.00021 2.06803 A1 1.87790 0.00012 0.00000 0.00140 0.00140 1.87930 A2 1.95085 -0.00006 0.00000 -0.00214 -0.00214 1.94872 A3 1.88402 0.00001 0.00000 0.00125 0.00125 1.88527 A4 1.93903 -0.00007 0.00000 -0.00003 -0.00003 1.93900 A5 1.87596 -0.00002 0.00000 -0.00019 -0.00019 1.87578 A6 1.93311 0.00003 0.00000 -0.00016 -0.00016 1.93295 A7 2.04691 -0.00015 0.00000 0.00246 0.00270 2.04961 A8 1.96123 0.00002 0.00000 -0.00076 -0.00093 1.96030 A9 1.89573 -0.00059 0.00000 -0.01756 -0.01760 1.87813 A10 1.95260 -0.00011 0.00000 -0.00012 -0.00016 1.95243 A11 1.80460 0.00044 0.00000 0.00398 0.00393 1.80853 A12 1.77342 0.00050 0.00000 0.01282 0.01282 1.78623 A13 2.08436 -0.00025 0.00000 -0.00100 -0.00100 2.08336 A14 2.01733 0.00001 0.00000 0.00231 0.00231 2.01964 A15 1.91129 0.00031 0.00000 0.00346 0.00346 1.91474 A16 2.00339 0.00005 0.00000 0.00198 0.00198 2.00536 A17 1.76194 0.00007 0.00000 -0.00382 -0.00381 1.75813 A18 1.58835 -0.00005 0.00000 -0.00499 -0.00499 1.58336 A19 1.95451 0.00014 0.00000 0.00082 0.00082 1.95533 A20 1.88094 -0.00075 0.00000 0.00077 0.00077 1.88171 A21 1.94606 0.00013 0.00000 -0.00031 -0.00031 1.94575 A22 1.89274 0.00025 0.00000 -0.00178 -0.00178 1.89096 A23 1.90637 -0.00002 0.00000 0.00043 0.00043 1.90680 A24 1.88089 0.00024 0.00000 -0.00002 -0.00002 1.88087 A25 1.88820 -0.00449 0.00000 -0.05965 -0.05965 1.82855 A26 1.96128 -0.00033 0.00000 -0.00429 -0.00429 1.95698 A27 1.97788 0.00063 0.00000 0.00560 0.00560 1.98348 A28 1.94218 -0.00042 0.00000 -0.00140 -0.00142 1.94076 A29 1.87847 -0.00020 0.00000 -0.00093 -0.00093 1.87754 A30 1.82824 0.00008 0.00000 -0.00142 -0.00142 1.82681 A31 1.86701 0.00022 0.00000 0.00220 0.00220 1.86920 A32 1.92786 0.00031 0.00000 0.00326 0.00326 1.93112 A33 1.94753 -0.00027 0.00000 -0.00289 -0.00289 1.94464 A34 1.92628 0.00018 0.00000 0.00118 0.00117 1.92745 A35 1.88868 -0.00001 0.00000 -0.00003 -0.00003 1.88866 A36 1.88318 -0.00015 0.00000 -0.00051 -0.00052 1.88266 A37 1.88847 -0.00005 0.00000 -0.00103 -0.00103 1.88744 A38 3.17871 0.00281 0.00000 0.05454 0.05457 3.23328 A39 3.11181 0.00249 0.00000 0.04786 0.04798 3.15979 D1 1.21570 -0.00007 0.00000 0.00014 0.00012 1.21582 D2 -1.08334 0.00023 0.00000 -0.00135 -0.00139 -1.08473 D3 -3.03129 -0.00004 0.00000 -0.00625 -0.00618 -3.03747 D4 -0.88221 -0.00012 0.00000 -0.00017 -0.00020 -0.88241 D5 3.10193 0.00018 0.00000 -0.00167 -0.00171 3.10022 D6 1.15398 -0.00009 0.00000 -0.00656 -0.00649 1.14748 D7 -2.96585 -0.00008 0.00000 0.00019 0.00016 -2.96569 D8 1.01829 0.00022 0.00000 -0.00131 -0.00135 1.01695 D9 -0.92965 -0.00005 0.00000 -0.00620 -0.00614 -0.93579 D10 -3.13222 -0.00007 0.00000 0.03257 0.03260 -3.09961 D11 0.64669 0.00022 0.00000 0.02659 0.02663 0.67331 D12 -1.11555 0.00010 0.00000 0.02960 0.02963 -1.08592 D13 -0.82925 -0.00031 0.00000 0.03376 0.03375 -0.79550 D14 2.94965 -0.00003 0.00000 0.02778 0.02777 2.97742 D15 1.18741 -0.00014 0.00000 0.03079 0.03077 1.21819 D16 1.06573 0.00044 0.00000 0.05040 0.05038 1.11611 D17 -1.43855 0.00073 0.00000 0.04442 0.04440 -1.39415 D18 3.08239 0.00062 0.00000 0.04743 0.04741 3.12980 D19 -1.12189 -0.00112 0.00000 -0.22197 -0.22145 -1.34335 D20 1.05714 -0.00063 0.00000 -0.21221 -0.21254 0.84460 D21 3.09362 -0.00018 0.00000 -0.20177 -0.20196 2.89166 D22 3.07407 0.00013 0.00000 -0.02217 -0.02217 3.05190 D23 -1.12886 0.00005 0.00000 -0.02338 -0.02338 -1.15224 D24 0.93197 -0.00004 0.00000 -0.02311 -0.02310 0.90886 D25 -0.69999 -0.00016 0.00000 -0.01611 -0.01611 -0.71611 D26 1.38026 -0.00024 0.00000 -0.01732 -0.01732 1.36294 D27 -2.84210 -0.00033 0.00000 -0.01705 -0.01705 -2.85915 D28 0.98006 -0.00018 0.00000 -0.02312 -0.02312 0.95695 D29 3.06032 -0.00026 0.00000 -0.02432 -0.02433 3.03599 D30 -1.16204 -0.00034 0.00000 -0.02405 -0.02405 -1.18610 D31 1.83551 -0.00005 0.00000 0.07137 0.07138 1.90689 D32 -2.31341 -0.00009 0.00000 0.07108 0.07108 -2.24233 D33 -0.20853 0.00034 0.00000 0.07688 0.07687 -0.13166 D34 1.07288 -0.00002 0.00000 -0.00475 -0.00474 1.06814 D35 -3.10856 -0.00000 0.00000 -0.00450 -0.00450 -3.11306 D36 -1.00815 -0.00013 0.00000 -0.00693 -0.00692 -1.01507 D37 -3.03063 -0.00016 0.00000 -0.00713 -0.00712 -3.03776 D38 -0.92889 -0.00014 0.00000 -0.00688 -0.00688 -0.93577 D39 1.17152 -0.00027 0.00000 -0.00930 -0.00930 1.16222 D40 -1.07404 -0.00005 0.00000 -0.00815 -0.00815 -1.08220 D41 1.02770 -0.00004 0.00000 -0.00790 -0.00791 1.01979 D42 3.12811 -0.00017 0.00000 -0.01033 -0.01033 3.11777 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.474732 0.001800 NO RMS Displacement 0.107083 0.001200 NO Predicted change in Energy=-6.716295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271184 -0.184233 -0.163125 2 1 0 -0.344271 -0.158371 0.928084 3 1 0 0.777265 -0.357971 -0.421724 4 6 0 -0.784258 1.104202 -0.791199 5 6 0 -0.000937 2.291040 -0.598966 6 6 0 -0.493016 3.593906 -1.151991 7 1 0 0.144355 4.427313 -0.862112 8 1 0 -0.485803 3.518184 -2.245142 9 1 0 -1.517679 3.799067 -0.839333 10 1 0 1.074785 2.156220 -0.636259 11 1 0 -1.844518 1.276601 -0.579205 12 1 0 -0.843737 -1.043438 -0.519853 13 1 0 -0.781798 0.950522 -2.007368 14 8 0 -0.821128 0.633020 -3.463058 15 6 0 0.494024 0.728630 -3.880420 16 1 0 0.929817 -0.264096 -4.120727 17 6 0 0.686230 1.628983 -5.109011 18 1 0 0.368603 2.653251 -4.890283 19 1 0 1.735712 1.655838 -5.425532 20 1 0 0.086462 1.263408 -5.948203 21 1 0 1.145015 1.134385 -3.071728 22 17 0 0.108564 2.783627 1.605089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093960 0.000000 3 H 1.093757 1.766257 0.000000 4 C 1.522428 2.177984 2.170902 0.000000 5 C 2.527839 2.906781 2.766636 1.434967 0.000000 6 C 3.911700 4.292833 4.214764 2.532513 1.498478 7 H 4.682692 4.946923 4.847005 3.451147 2.157317 8 H 4.253087 4.858647 4.465957 2.833785 2.109709 9 H 4.228202 4.490208 4.766774 2.793300 2.152307 10 H 2.741023 3.133403 2.540807 2.141679 1.084779 11 H 2.186902 2.565503 3.093602 1.094903 2.104345 12 H 1.092385 1.768992 1.762709 2.165531 3.440250 13 H 2.224776 3.168273 2.580136 1.225843 2.095311 14 O 3.443820 4.487296 3.575840 2.713338 3.409511 15 C 3.903479 4.960970 3.636414 3.364275 3.667976 16 H 4.136592 5.208164 3.703337 3.986985 4.449474 17 C 5.354081 6.379897 5.091850 4.591430 4.609883 18 H 5.550375 6.501293 5.403932 4.531130 4.322402 19 H 5.925067 6.927201 5.478334 5.303922 5.168672 20 H 5.974169 7.034935 5.800694 5.232417 5.447751 21 H 3.493471 4.459561 3.063476 2.987276 2.960677 22 Cl 3.475483 3.052662 3.797995 3.059378 2.261082 6 7 8 9 10 6 C 0.000000 7 H 1.088503 0.000000 8 H 1.095794 1.770984 0.000000 9 H 1.090770 1.776954 1.766341 0.000000 10 H 2.188817 2.464664 2.622763 3.075882 0.000000 11 H 2.743090 3.736661 3.105824 2.556819 3.049477 12 H 4.693353 5.569792 4.890106 4.899605 3.732571 13 H 2.793304 3.775903 2.595580 3.165444 2.603949 14 O 3.770349 4.700397 3.149593 4.170488 3.728997 15 C 4.077791 4.786721 3.378729 4.766838 3.591640 16 H 5.071689 5.765833 4.452801 5.767762 4.245052 17 C 4.572696 5.114726 3.625533 5.272251 4.520450 18 H 3.949943 4.407238 2.911167 4.613150 4.340790 19 H 5.194852 5.571202 4.303294 6.017574 4.860488 20 H 5.363829 5.990155 4.373118 5.924811 5.476371 21 H 3.523887 4.089877 3.004216 4.378819 2.642080 22 Cl 2.935973 2.964804 3.964482 3.106603 2.520091 11 12 13 14 15 11 H 0.000000 12 H 2.527384 0.000000 13 H 1.809794 2.488457 0.000000 14 O 3.127001 3.387252 1.490432 0.000000 15 C 4.082533 4.027809 2.277121 1.383097 0.000000 16 H 4.755319 4.088907 2.978457 2.074404 1.110481 17 C 5.200770 5.526573 3.497943 2.444020 1.535257 18 H 5.037705 5.851149 3.540326 2.744771 2.177090 19 H 6.037280 6.164847 4.303390 3.381551 2.188349 20 H 5.705698 5.971080 4.047462 2.719752 2.174355 21 H 3.894895 3.900015 2.208908 2.066453 1.114634 22 Cl 3.294965 4.479809 4.147634 5.583507 5.870468 16 17 18 19 20 16 H 0.000000 17 C 2.149370 0.000000 18 H 3.068891 1.094465 0.000000 19 H 2.457260 1.096503 1.774911 0.000000 20 H 2.526694 1.094353 1.769311 1.774038 0.000000 21 H 1.761380 2.146075 2.493374 2.482182 3.067783 22 Cl 6.538198 6.837107 6.501882 7.304050 7.704788 21 22 21 H 0.000000 22 Cl 5.066245 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 -0.683299 2.133803 -0.127448 2 1 0 -1.748643 2.381663 -0.146284 3 1 0 -0.330737 2.104748 -1.162417 4 6 0 -0.427310 0.808170 0.576081 5 6 0 -0.865668 -0.387107 -0.085950 6 6 0 -0.684646 -1.711185 0.591905 7 1 0 -1.137253 -2.524267 0.027209 8 1 0 0.391325 -1.903144 0.670668 9 1 0 -1.095975 -1.702344 1.602108 10 1 0 -0.735212 -0.403658 -1.162728 11 1 0 -0.735156 0.828769 1.626615 12 1 0 -0.155967 2.947297 0.375995 13 1 0 0.786793 0.662116 0.661601 14 8 0 2.271017 0.621172 0.791174 15 6 0 2.724741 0.260651 -0.464659 16 1 0 3.229825 1.102046 -0.984383 17 6 0 3.698015 -0.926593 -0.450331 18 1 0 3.212571 -1.818616 -0.042298 19 1 0 4.056467 -1.162732 -1.459325 20 1 0 4.566732 -0.700966 0.175793 21 1 0 1.878348 -0.017526 -1.134470 22 17 0 -3.113073 -0.342894 -0.330298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5167825 0.6270294 0.5459290 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 445.5365635330 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999746 0.022208 -0.003190 -0.002349 Ang= 2.59 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 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1156 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1341 135. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.719984814 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000107352 0.000006657 0.000032917 2 1 -0.000026681 -0.000007875 -0.000016620 3 1 0.000026244 0.000019302 0.000028818 4 6 -0.000220699 -0.000050419 -0.000007353 5 6 0.000200535 0.000081030 -0.000155777 6 6 0.000045615 -0.000094904 0.000211424 7 1 -0.000050166 0.000006714 0.000066932 8 1 0.000202815 -0.000066441 -0.000227230 9 1 -0.000057852 -0.000093716 -0.000149586 10 1 -0.000033904 -0.000004273 -0.000161124 11 1 0.000008106 0.000090570 -0.000035348 12 1 0.000013727 -0.000010690 -0.000082885 13 1 -0.000046273 0.000081246 0.000112647 14 8 0.000195416 -0.000279436 0.000111462 15 6 -0.000195445 0.000442657 0.000111082 16 1 -0.000103592 -0.000025429 -0.000121976 17 6 -0.000081311 0.000062249 0.000206653 18 1 -0.000166516 -0.000126749 -0.000035425 19 1 0.000026808 0.000100973 0.000075564 20 1 0.000099066 -0.000102929 -0.000085506 21 1 0.000172567 -0.000037116 0.000080598 22 17 0.000098890 0.000008577 0.000040733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442657 RMS 0.000122530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695061 RMS 0.000177644 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 5 6 8 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02218 0.00089 0.00191 0.00290 0.00343 Eigenvalues --- 0.00546 0.00658 0.01654 0.02570 0.03208 Eigenvalues --- 0.03738 0.04073 0.04273 0.04367 0.04394 Eigenvalues --- 0.04421 0.04465 0.04579 0.04818 0.04922 Eigenvalues --- 0.05923 0.06196 0.06350 0.08584 0.09492 Eigenvalues --- 0.09846 0.11418 0.11592 0.11736 0.11993 Eigenvalues --- 0.12239 0.12447 0.13093 0.13527 0.14367 Eigenvalues --- 0.15035 0.15723 0.15748 0.16953 0.19145 Eigenvalues --- 0.19462 0.22710 0.25852 0.26764 0.27292 Eigenvalues --- 0.29637 0.30254 0.32418 0.32480 0.32740 Eigenvalues --- 0.32959 0.32976 0.33053 0.33407 0.33882 Eigenvalues --- 0.34040 0.34688 0.35140 0.37608 0.40114 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D13 1 -0.63928 0.60095 0.23503 -0.13515 0.11752 R5 D17 A18 D25 A25 1 -0.11435 -0.10708 -0.09779 0.09676 -0.09643 RFO step: Lambda0=3.596953491D-06 Lambda=-4.57992463D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11114770 RMS(Int)= 0.01922839 Iteration 2 RMS(Cart)= 0.07048186 RMS(Int)= 0.00198421 Iteration 3 RMS(Cart)= 0.00353619 RMS(Int)= 0.00003347 Iteration 4 RMS(Cart)= 0.00000870 RMS(Int)= 0.00003333 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06729 -0.00002 0.00000 -0.00053 -0.00053 2.06675 R2 2.06690 0.00002 0.00000 0.00064 0.00064 2.06754 R3 2.87697 -0.00005 0.00000 0.00050 0.00050 2.87747 R4 2.06431 0.00003 0.00000 -0.00002 -0.00002 2.06429 R5 2.71170 0.00003 0.00000 0.00613 0.00613 2.71782 R6 2.06907 -0.00000 0.00000 -0.00007 -0.00007 2.06900 R7 2.31651 -0.00046 0.00000 -0.01796 -0.01796 2.29854 R8 2.83171 -0.00023 0.00000 0.00084 0.00084 2.83255 R9 2.04993 -0.00003 0.00000 -0.00064 -0.00064 2.04930 R10 4.27283 0.00005 0.00000 -0.01544 -0.01544 4.25738 R11 2.05697 -0.00001 0.00000 0.00006 0.00006 2.05703 R12 2.07075 0.00023 0.00000 0.00005 0.00005 2.07080 R13 2.06126 -0.00001 0.00000 -0.00000 -0.00000 2.06125 R14 2.81651 -0.00035 0.00000 0.02908 0.02908 2.84559 R15 2.61368 -0.00028 0.00000 -0.00436 -0.00436 2.60931 R16 2.09851 0.00001 0.00000 0.00029 0.00029 2.09879 R17 2.90122 -0.00017 0.00000 -0.00067 -0.00067 2.90055 R18 2.10635 0.00015 0.00000 0.00218 0.00218 2.10853 R19 2.06824 -0.00007 0.00000 -0.00020 -0.00020 2.06804 R20 2.07209 0.00001 0.00000 0.00004 0.00004 2.07213 R21 2.06803 0.00004 0.00000 0.00029 0.00029 2.06832 A1 1.87930 -0.00000 0.00000 0.00019 0.00019 1.87949 A2 1.94872 0.00001 0.00000 0.00177 0.00177 1.95049 A3 1.88527 0.00003 0.00000 0.00213 0.00213 1.88740 A4 1.93900 0.00000 0.00000 -0.00135 -0.00135 1.93765 A5 1.87578 0.00001 0.00000 -0.00088 -0.00088 1.87489 A6 1.93295 -0.00005 0.00000 -0.00181 -0.00181 1.93114 A7 2.04961 0.00008 0.00000 -0.00001 -0.00000 2.04961 A8 1.96030 -0.00015 0.00000 0.00043 0.00051 1.96081 A9 1.87813 0.00026 0.00000 -0.01302 -0.01299 1.86514 A10 1.95243 0.00019 0.00000 -0.00402 -0.00412 1.94832 A11 1.80853 -0.00043 0.00000 0.00915 0.00913 1.81766 A12 1.78623 0.00002 0.00000 0.00896 0.00896 1.79519 A13 2.08336 -0.00014 0.00000 -0.00356 -0.00356 2.07980 A14 2.01964 0.00011 0.00000 0.00221 0.00221 2.02185 A15 1.91474 0.00002 0.00000 -0.00299 -0.00300 1.91175 A16 2.00536 -0.00005 0.00000 0.00052 0.00052 2.00589 A17 1.75813 0.00016 0.00000 0.00088 0.00086 1.75899 A18 1.58336 -0.00005 0.00000 0.00441 0.00442 1.58777 A19 1.95533 0.00003 0.00000 -0.00055 -0.00056 1.95478 A20 1.88171 -0.00019 0.00000 0.00392 0.00392 1.88563 A21 1.94575 0.00003 0.00000 -0.00167 -0.00167 1.94408 A22 1.89096 0.00004 0.00000 -0.00244 -0.00244 1.88852 A23 1.90680 0.00003 0.00000 0.00012 0.00011 1.90691 A24 1.88087 0.00006 0.00000 0.00068 0.00068 1.88155 A25 1.82855 -0.00070 0.00000 0.01200 0.01200 1.84054 A26 1.95698 0.00015 0.00000 0.00067 0.00067 1.95766 A27 1.98348 -0.00028 0.00000 0.00057 0.00057 1.98405 A28 1.94076 0.00005 0.00000 0.00090 0.00089 1.94165 A29 1.87754 0.00004 0.00000 -0.00095 -0.00095 1.87660 A30 1.82681 -0.00000 0.00000 -0.00485 -0.00485 1.82196 A31 1.86920 0.00006 0.00000 0.00330 0.00329 1.87250 A32 1.93112 -0.00006 0.00000 -0.00016 -0.00017 1.93095 A33 1.94464 0.00002 0.00000 0.00239 0.00238 1.94702 A34 1.92745 0.00002 0.00000 -0.00105 -0.00105 1.92641 A35 1.88866 0.00004 0.00000 0.00084 0.00084 1.88950 A36 1.88266 0.00001 0.00000 -0.00205 -0.00205 1.88060 A37 1.88744 -0.00001 0.00000 -0.00007 -0.00007 1.88737 A38 3.23328 -0.00059 0.00000 0.01339 0.01334 3.24662 A39 3.15979 -0.00037 0.00000 -0.02950 -0.02950 3.13029 D1 1.21582 0.00020 0.00000 -0.02234 -0.02235 1.19347 D2 -1.08473 -0.00001 0.00000 -0.01669 -0.01666 -1.10140 D3 -3.03747 -0.00011 0.00000 -0.02020 -0.02021 -3.05768 D4 -0.88241 0.00020 0.00000 -0.02285 -0.02287 -0.90528 D5 3.10022 -0.00002 0.00000 -0.01721 -0.01718 3.08304 D6 1.14748 -0.00012 0.00000 -0.02071 -0.02073 1.12676 D7 -2.96569 0.00022 0.00000 -0.01968 -0.01970 -2.98539 D8 1.01695 0.00001 0.00000 -0.01404 -0.01401 1.00294 D9 -0.93579 -0.00010 0.00000 -0.01754 -0.01756 -0.95335 D10 -3.09961 -0.00015 0.00000 0.01111 0.01110 -3.08852 D11 0.67331 -0.00000 0.00000 0.01217 0.01216 0.68547 D12 -1.08592 -0.00001 0.00000 0.00754 0.00753 -1.07839 D13 -0.79550 -0.00009 0.00000 0.00749 0.00752 -0.78798 D14 2.97742 0.00006 0.00000 0.00855 0.00859 2.98601 D15 1.21819 0.00005 0.00000 0.00392 0.00396 1.22214 D16 1.11611 -0.00021 0.00000 0.02087 0.02085 1.13696 D17 -1.39415 -0.00007 0.00000 0.02193 0.02191 -1.37224 D18 3.12980 -0.00007 0.00000 0.01730 0.01728 -3.13610 D19 -1.34335 -0.00039 0.00000 -0.29855 -0.29865 -1.64200 D20 0.84460 -0.00049 0.00000 -0.30905 -0.30918 0.53542 D21 2.89166 -0.00049 0.00000 -0.29921 -0.29897 2.59269 D22 3.05190 0.00000 0.00000 -0.02744 -0.02744 3.02447 D23 -1.15224 -0.00005 0.00000 -0.02825 -0.02825 -1.18048 D24 0.90886 -0.00008 0.00000 -0.02595 -0.02596 0.88291 D25 -0.71611 -0.00009 0.00000 -0.02789 -0.02789 -0.74400 D26 1.36294 -0.00014 0.00000 -0.02870 -0.02870 1.33423 D27 -2.85915 -0.00016 0.00000 -0.02641 -0.02641 -2.88556 D28 0.95695 -0.00007 0.00000 -0.02236 -0.02236 0.93458 D29 3.03599 -0.00012 0.00000 -0.02317 -0.02317 3.01282 D30 -1.18610 -0.00015 0.00000 -0.02088 -0.02088 -1.20698 D31 1.90689 0.00014 0.00000 0.07968 0.07968 1.98657 D32 -2.24233 0.00010 0.00000 0.07937 0.07937 -2.16296 D33 -0.13166 0.00002 0.00000 0.08475 0.08475 -0.04691 D34 1.06814 -0.00015 0.00000 -0.03031 -0.03031 1.03783 D35 -3.11306 -0.00013 0.00000 -0.02776 -0.02776 -3.14082 D36 -1.01507 -0.00013 0.00000 -0.02698 -0.02698 -1.04206 D37 -3.03776 -0.00012 0.00000 -0.02976 -0.02976 -3.06752 D38 -0.93577 -0.00010 0.00000 -0.02721 -0.02721 -0.96298 D39 1.16222 -0.00010 0.00000 -0.02643 -0.02643 1.13578 D40 -1.08220 -0.00008 0.00000 -0.03422 -0.03422 -1.11642 D41 1.01979 -0.00006 0.00000 -0.03167 -0.03167 0.98812 D42 3.11777 -0.00006 0.00000 -0.03089 -0.03089 3.08688 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.698546 0.001800 NO RMS Displacement 0.173672 0.001200 NO Predicted change in Energy=-2.995326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381263 -0.204889 -0.081120 2 1 0 -0.488306 -0.118177 1.003849 3 1 0 0.662688 -0.454291 -0.293264 4 6 0 -0.792084 1.076932 -0.792988 5 6 0 0.043296 2.233302 -0.610238 6 6 0 -0.361646 3.533335 -1.236897 7 1 0 0.285758 4.352952 -0.930289 8 1 0 -0.284246 3.424406 -2.324538 9 1 0 -1.396346 3.784059 -0.999599 10 1 0 1.111481 2.046963 -0.593750 11 1 0 -1.850060 1.315587 -0.643098 12 1 0 -0.993089 -1.045146 -0.417154 13 1 0 -0.731790 0.852389 -1.986898 14 8 0 -0.668237 0.420188 -3.427959 15 6 0 0.584671 0.796235 -3.869988 16 1 0 1.222987 -0.079171 -4.114377 17 6 0 0.554917 1.705850 -5.105967 18 1 0 -0.001052 2.624634 -4.895357 19 1 0 1.566241 1.982220 -5.427230 20 1 0 0.058945 1.199446 -5.939940 21 1 0 1.148884 1.337174 -3.073731 22 17 0 0.070755 2.806091 1.568469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093680 0.000000 3 H 1.094093 1.766426 0.000000 4 C 1.522694 2.179263 2.170421 0.000000 5 C 2.530809 2.901264 2.776198 1.438210 0.000000 6 C 3.912867 4.286085 4.223845 2.533032 1.498922 7 H 4.684007 4.932652 4.863894 3.451507 2.157345 8 H 4.267800 4.865151 4.479626 2.848540 2.113016 9 H 4.217311 4.479486 4.764677 2.781431 2.151516 10 H 2.749893 3.130411 2.558902 2.145744 1.084442 11 H 2.187472 2.573420 3.093340 1.094868 2.104299 12 H 1.092374 1.770121 1.762400 2.164456 3.443776 13 H 2.207418 3.153704 2.553503 1.216337 2.098301 14 O 3.416783 4.468013 3.516019 2.718405 3.425377 15 C 4.036187 5.073630 3.789836 3.382629 3.603362 16 H 4.342417 5.396877 3.880149 4.053235 4.360985 17 C 5.456780 6.461056 5.276356 4.561989 4.555385 18 H 5.597110 6.523884 5.576701 4.455395 4.303179 19 H 6.095664 7.070475 5.754182 5.278016 5.058242 20 H 6.040837 7.088852 5.914753 5.218273 5.429072 21 H 3.697976 4.628725 3.343161 3.006139 2.845025 22 Cl 3.462870 3.030295 3.800858 3.051386 2.252911 6 7 8 9 10 6 C 0.000000 7 H 1.088536 0.000000 8 H 1.095819 1.769472 0.000000 9 H 1.090769 1.777052 1.766800 0.000000 10 H 2.189302 2.472380 2.615536 3.077566 0.000000 11 H 2.736125 3.724215 3.118675 2.535016 3.050913 12 H 4.693953 5.571195 4.910954 4.880890 3.744534 13 H 2.808377 3.795493 2.632407 3.164030 2.601060 14 O 3.819219 4.755532 3.223400 4.212209 3.721093 15 C 3.914129 4.624004 3.170286 4.592457 3.546207 16 H 4.882740 5.537195 4.213113 5.611354 4.114328 17 C 4.376013 4.951351 3.375496 4.998864 4.559191 18 H 3.786832 4.334871 2.707202 4.297446 4.480542 19 H 4.866374 5.242374 3.889846 5.623830 4.855258 20 H 5.267120 5.923904 4.259032 5.762384 5.514332 21 H 3.237095 3.799243 2.640396 4.094810 2.579826 22 Cl 2.930176 2.946658 3.957757 3.115089 2.516859 11 12 13 14 15 11 H 0.000000 12 H 2.521609 0.000000 13 H 1.808558 2.476492 0.000000 14 O 3.154980 3.364176 1.505820 0.000000 15 C 4.075594 4.219250 2.298315 1.380790 0.000000 16 H 4.841358 4.417415 3.035642 2.072982 1.110634 17 C 5.084626 5.652368 3.480316 2.442282 1.534903 18 H 4.818106 5.874157 3.483384 2.730929 2.176579 19 H 5.916370 6.388738 4.288747 3.380817 2.189759 20 H 5.631548 6.053605 4.046264 2.728751 2.173400 21 H 3.860325 4.161838 2.225569 2.065979 1.115785 22 Cl 3.286663 4.461669 4.135415 5.585958 5.820691 16 17 18 19 20 16 H 0.000000 17 C 2.148456 0.000000 18 H 3.069000 1.094359 0.000000 19 H 2.467942 1.096524 1.775385 0.000000 20 H 2.514465 1.094507 1.768025 1.774133 0.000000 21 H 1.759110 2.149117 2.509627 2.475729 3.069543 22 Cl 6.476659 6.781816 6.466771 7.201045 7.678388 21 22 21 H 0.000000 22 Cl 4.986993 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 -0.795818 2.162451 -0.113333 2 1 0 -1.874319 2.343708 -0.102483 3 1 0 -0.466737 2.177297 -1.156657 4 6 0 -0.438949 0.840697 0.553155 5 6 0 -0.842689 -0.367923 -0.113688 6 6 0 -0.572388 -1.688790 0.541305 7 1 0 -1.026738 -2.514566 -0.003279 8 1 0 0.512228 -1.844341 0.556556 9 1 0 -0.925592 -1.700754 1.573235 10 1 0 -0.748777 -0.365739 -1.194053 11 1 0 -0.705992 0.824389 1.614832 12 1 0 -0.305832 2.995337 0.396074 13 1 0 0.775338 0.774792 0.578453 14 8 0 2.279129 0.851391 0.593938 15 6 0 2.693509 0.178877 -0.538578 16 1 0 3.179390 0.855290 -1.273352 17 6 0 3.670758 -0.969202 -0.250781 18 1 0 3.212211 -1.708790 0.412820 19 1 0 3.977334 -1.477917 -1.172512 20 1 0 4.570073 -0.589147 0.243927 21 1 0 1.826604 -0.254383 -1.091515 22 17 0 -3.089338 -0.427233 -0.270707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4964982 0.6409649 0.5463346 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 446.5176687340 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999639 0.025287 -0.002816 -0.008681 Ang= 3.08 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 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1271 164. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1473 723. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720078203 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000237847 -0.000048442 0.000167400 2 1 -0.000185931 0.000007947 -0.000040768 3 1 -0.000075442 0.000055328 0.000075120 4 6 -0.000519888 -0.000186439 -0.000319634 5 6 -0.000143657 0.000348928 0.000542888 6 6 -0.000032526 0.000273180 -0.000104343 7 1 -0.000006630 0.000011996 -0.000028491 8 1 -0.000158094 0.000036288 0.000128921 9 1 -0.000020143 0.000031500 -0.000063794 10 1 0.000097700 -0.000091839 -0.000083365 11 1 0.000053887 -0.000005508 0.000312347 12 1 0.000023271 0.000038500 0.000045859 13 1 0.001204453 0.000000548 0.000916085 14 8 -0.000873548 -0.000258725 -0.001437543 15 6 0.000114508 -0.000005582 0.000782323 16 1 -0.000089722 -0.000134748 -0.000138564 17 6 0.000034178 0.000039982 -0.000378774 18 1 -0.000022289 0.000121989 0.000092300 19 1 0.000024989 0.000066567 0.000059127 20 1 0.000139369 -0.000008307 0.000123113 21 1 0.000137428 -0.000013970 -0.000045284 22 17 0.000060241 -0.000279190 -0.000604925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437543 RMS 0.000343478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431073 RMS 0.000257106 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 9 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01967 -0.00271 0.00187 0.00242 0.00291 Eigenvalues --- 0.00667 0.00802 0.01710 0.02571 0.03223 Eigenvalues --- 0.03741 0.04075 0.04315 0.04366 0.04420 Eigenvalues --- 0.04454 0.04476 0.04675 0.04832 0.04931 Eigenvalues --- 0.05964 0.06201 0.06518 0.08709 0.09528 Eigenvalues --- 0.09849 0.11450 0.11594 0.11760 0.11993 Eigenvalues --- 0.12239 0.12450 0.13266 0.13531 0.14577 Eigenvalues --- 0.15050 0.15728 0.15832 0.16993 0.19311 Eigenvalues --- 0.19959 0.22716 0.25880 0.26805 0.27300 Eigenvalues --- 0.29639 0.30272 0.32419 0.32481 0.32741 Eigenvalues --- 0.32960 0.32993 0.33054 0.33407 0.33882 Eigenvalues --- 0.34040 0.34688 0.35141 0.37628 0.40121 Eigenvectors required to have negative eigenvalues: R10 R14 R7 D13 D31 1 0.59647 -0.58215 0.20814 0.17859 -0.13492 D33 D16 D15 D32 R5 1 -0.13013 0.12514 0.12147 -0.11466 -0.10912 RFO step: Lambda0=3.866679218D-05 Lambda=-2.72989559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17258568 RMS(Int)= 0.01444067 Iteration 2 RMS(Cart)= 0.02330229 RMS(Int)= 0.00035150 Iteration 3 RMS(Cart)= 0.00038423 RMS(Int)= 0.00025677 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06675 -0.00002 0.00000 -0.00224 -0.00224 2.06451 R2 2.06754 -0.00010 0.00000 -0.00017 -0.00017 2.06737 R3 2.87747 0.00007 0.00000 0.00253 0.00253 2.88000 R4 2.06429 -0.00006 0.00000 0.00023 0.00023 2.06452 R5 2.71782 0.00015 0.00000 0.02156 0.02156 2.73939 R6 2.06900 -0.00001 0.00000 -0.00041 -0.00041 2.06859 R7 2.29854 0.00010 0.00000 -0.06653 -0.06653 2.23201 R8 2.83255 0.00039 0.00000 0.00330 0.00329 2.83585 R9 2.04930 0.00011 0.00000 -0.00119 -0.00119 2.04811 R10 4.25738 -0.00066 0.00000 -0.08928 -0.08928 4.16810 R11 2.05703 -0.00000 0.00000 0.00018 0.00018 2.05722 R12 2.07080 -0.00014 0.00000 0.00248 0.00248 2.07328 R13 2.06125 0.00001 0.00000 -0.00066 -0.00066 2.06060 R14 2.84559 0.00095 0.00000 0.12590 0.12590 2.97149 R15 2.60931 0.00013 0.00000 -0.00787 -0.00787 2.60144 R16 2.09879 0.00008 0.00000 0.00307 0.00307 2.10186 R17 2.90055 0.00021 0.00000 0.00045 0.00045 2.90100 R18 2.10853 0.00003 0.00000 0.00750 0.00750 2.11602 R19 2.06804 0.00013 0.00000 0.00079 0.00079 2.06883 R20 2.07213 0.00002 0.00000 0.00056 0.00056 2.07269 R21 2.06832 -0.00015 0.00000 -0.00067 -0.00067 2.06765 A1 1.87949 0.00007 0.00000 0.00302 0.00302 1.88251 A2 1.95049 -0.00013 0.00000 -0.00257 -0.00258 1.94791 A3 1.88740 -0.00002 0.00000 0.00379 0.00377 1.89117 A4 1.93765 0.00005 0.00000 0.00305 0.00305 1.94070 A5 1.87489 0.00001 0.00000 -0.00003 -0.00003 1.87486 A6 1.93114 0.00003 0.00000 -0.00688 -0.00688 1.92426 A7 2.04961 0.00013 0.00000 0.00434 0.00396 2.05357 A8 1.96081 -0.00019 0.00000 -0.00630 -0.00680 1.95401 A9 1.86514 0.00025 0.00000 -0.00560 -0.00574 1.85939 A10 1.94832 -0.00001 0.00000 -0.00053 0.00030 1.94861 A11 1.81766 -0.00037 0.00000 -0.02038 -0.02020 1.79745 A12 1.79519 0.00021 0.00000 0.03100 0.03104 1.82623 A13 2.07980 0.00003 0.00000 -0.01480 -0.01486 2.06493 A14 2.02185 -0.00011 0.00000 0.00120 0.00108 2.02293 A15 1.91175 -0.00006 0.00000 0.00443 0.00448 1.91622 A16 2.00589 0.00009 0.00000 0.00013 0.00002 2.00590 A17 1.75899 0.00007 0.00000 0.00796 0.00800 1.76700 A18 1.58777 -0.00002 0.00000 0.01155 0.01152 1.59929 A19 1.95478 0.00003 0.00000 -0.00045 -0.00046 1.95432 A20 1.88563 0.00006 0.00000 0.00599 0.00598 1.89161 A21 1.94408 0.00006 0.00000 -0.00253 -0.00253 1.94155 A22 1.88852 -0.00002 0.00000 -0.00488 -0.00487 1.88365 A23 1.90691 -0.00003 0.00000 -0.00094 -0.00095 1.90597 A24 1.88155 -0.00011 0.00000 0.00295 0.00295 1.88450 A25 1.84054 -0.00143 0.00000 -0.09550 -0.09550 1.74504 A26 1.95766 -0.00018 0.00000 0.01041 0.01038 1.96804 A27 1.98405 0.00030 0.00000 0.00106 0.00103 1.98508 A28 1.94165 0.00003 0.00000 -0.00073 -0.00075 1.94090 A29 1.87660 -0.00004 0.00000 0.00231 0.00227 1.87887 A30 1.82196 0.00007 0.00000 -0.00306 -0.00306 1.81890 A31 1.87250 -0.00021 0.00000 -0.01108 -0.01109 1.86141 A32 1.93095 -0.00006 0.00000 0.00040 0.00040 1.93136 A33 1.94702 -0.00001 0.00000 -0.00120 -0.00120 1.94582 A34 1.92641 -0.00006 0.00000 -0.00087 -0.00088 1.92553 A35 1.88950 -0.00000 0.00000 -0.00058 -0.00058 1.88892 A36 1.88060 0.00010 0.00000 0.00421 0.00421 1.88481 A37 1.88737 0.00004 0.00000 -0.00181 -0.00182 1.88555 A38 3.24662 -0.00097 0.00000 -0.08708 -0.08669 3.15993 A39 3.13029 0.00071 0.00000 -0.02421 -0.02428 3.10601 D1 1.19347 0.00013 0.00000 -0.11546 -0.11535 1.07811 D2 -1.10140 0.00021 0.00000 -0.11238 -0.11260 -1.21399 D3 -3.05768 -0.00008 0.00000 -0.14295 -0.14285 3.08266 D4 -0.90528 0.00010 0.00000 -0.11965 -0.11954 -1.02482 D5 3.08304 0.00018 0.00000 -0.11657 -0.11678 2.96626 D6 1.12676 -0.00011 0.00000 -0.14713 -0.14703 0.97973 D7 -2.98539 0.00003 0.00000 -0.11710 -0.11699 -3.10237 D8 1.00294 0.00012 0.00000 -0.11402 -0.11423 0.88871 D9 -0.95335 -0.00018 0.00000 -0.14459 -0.14448 -1.09783 D10 -3.08852 0.00021 0.00000 0.12333 0.12339 -2.96512 D11 0.68547 0.00016 0.00000 0.14453 0.14458 0.83005 D12 -1.07839 0.00027 0.00000 0.12762 0.12766 -0.95073 D13 -0.78798 0.00005 0.00000 0.11762 0.11741 -0.67057 D14 2.98601 0.00000 0.00000 0.13883 0.13860 3.12460 D15 1.22214 0.00011 0.00000 0.12191 0.12168 1.34382 D16 1.13696 0.00009 0.00000 0.14264 0.14282 1.27978 D17 -1.37224 0.00004 0.00000 0.16384 0.16400 -1.20824 D18 -3.13610 0.00015 0.00000 0.14693 0.14709 -2.98902 D19 -1.64200 0.00030 0.00000 -0.03223 -0.03193 -1.67393 D20 0.53542 0.00060 0.00000 -0.04841 -0.04701 0.48841 D21 2.59269 0.00022 0.00000 -0.05593 -0.05764 2.53505 D22 3.02447 0.00002 0.00000 0.02729 0.02727 3.05174 D23 -1.18048 0.00006 0.00000 0.02486 0.02483 -1.15565 D24 0.88291 0.00000 0.00000 0.03069 0.03067 0.91357 D25 -0.74400 -0.00000 0.00000 0.00671 0.00672 -0.73728 D26 1.33423 0.00003 0.00000 0.00428 0.00429 1.33852 D27 -2.88556 -0.00002 0.00000 0.01011 0.01012 -2.87544 D28 0.93458 0.00003 0.00000 0.02366 0.02368 0.95826 D29 3.01282 0.00007 0.00000 0.02123 0.02124 3.03406 D30 -1.20698 0.00001 0.00000 0.02707 0.02708 -1.17990 D31 1.98657 0.00019 0.00000 -0.23266 -0.23268 1.75390 D32 -2.16296 0.00023 0.00000 -0.22071 -0.22069 -2.38365 D33 -0.04691 0.00020 0.00000 -0.23499 -0.23499 -0.28190 D34 1.03783 0.00006 0.00000 0.06591 0.06591 1.10374 D35 -3.14082 0.00000 0.00000 0.06465 0.06465 -3.07616 D36 -1.04206 0.00001 0.00000 0.06098 0.06099 -0.98107 D37 -3.06752 0.00001 0.00000 0.08182 0.08182 -2.98570 D38 -0.96298 -0.00004 0.00000 0.08056 0.08056 -0.88242 D39 1.13578 -0.00004 0.00000 0.07689 0.07689 1.21267 D40 -1.11642 -0.00003 0.00000 0.07424 0.07423 -1.04219 D41 0.98812 -0.00008 0.00000 0.07298 0.07297 1.06109 D42 3.08688 -0.00008 0.00000 0.06931 0.06931 -3.12700 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.674897 0.001800 NO RMS Displacement 0.180231 0.001200 NO Predicted change in Energy=-1.022154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419299 -0.221888 -0.084816 2 1 0 -0.358029 -0.066434 0.994824 3 1 0 0.555140 -0.582015 -0.427782 4 6 0 -0.822694 1.054379 -0.813570 5 6 0 0.061876 2.197952 -0.707847 6 6 0 -0.423276 3.522712 -1.219350 7 1 0 0.282763 4.324094 -1.008602 8 1 0 -0.538657 3.451986 -2.308103 9 1 0 -1.394089 3.778936 -0.794039 10 1 0 1.113867 2.000147 -0.877667 11 1 0 -1.863220 1.328812 -0.612926 12 1 0 -1.147001 -1.013597 -0.277669 13 1 0 -0.797116 0.804838 -1.967754 14 8 0 -0.710560 0.439636 -3.494750 15 6 0 0.551818 0.908195 -3.781018 16 1 0 1.314625 0.099263 -3.810526 17 6 0 0.639193 1.678948 -5.105767 18 1 0 0.021511 2.582070 -5.068638 19 1 0 1.670563 1.977666 -5.329514 20 1 0 0.279845 1.057445 -5.931465 21 1 0 0.917347 1.601802 -2.981554 22 17 0 0.427895 2.665142 1.416468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092494 0.000000 3 H 1.094005 1.767344 0.000000 4 C 1.524030 2.177711 2.173717 0.000000 5 C 2.544665 2.864062 2.837245 1.449620 0.000000 6 C 3.912698 4.217676 4.293327 2.533152 1.500665 7 H 4.691719 4.868374 4.947873 3.457038 2.158640 8 H 4.295882 4.829206 4.583139 2.839511 2.119920 9 H 4.178494 4.365813 4.790776 2.783897 2.150994 10 H 2.813654 3.153325 2.679950 2.156121 1.083813 11 H 2.183685 2.607139 3.087718 1.094653 2.114334 12 H 1.092495 1.771675 1.762407 2.160762 3.458393 13 H 2.177697 3.119099 2.474564 1.181129 2.065429 14 O 3.485699 4.531739 3.471607 2.753037 3.384547 15 C 3.985230 4.958466 3.669459 3.273592 3.368664 16 H 4.121959 5.090836 3.533259 3.802911 3.949746 17 C 5.472068 6.423241 5.196399 4.577134 4.465911 18 H 5.735413 6.627532 5.642139 4.599144 4.377861 19 H 6.059077 6.949156 5.641197 5.240471 4.898592 20 H 6.025678 7.045812 5.749273 5.235309 5.351117 21 H 3.674719 4.496796 3.379645 2.833297 2.501393 22 Cl 3.362519 2.873494 3.736505 3.021853 2.205664 6 7 8 9 10 6 C 0.000000 7 H 1.088632 0.000000 8 H 1.097132 1.767486 0.000000 9 H 1.090422 1.776251 1.769477 0.000000 10 H 2.190379 2.471560 2.623895 3.075863 0.000000 11 H 2.693396 3.705876 3.022575 2.501198 3.063303 12 H 4.689205 5.573997 4.943094 4.826600 3.814994 13 H 2.843713 3.804113 2.681424 3.252575 2.503779 14 O 3.842568 4.717694 3.242211 4.348791 3.551458 15 C 3.787961 4.407613 3.135202 4.577090 3.152413 16 H 4.631900 5.173463 4.114935 5.475064 3.500761 17 C 4.430862 4.889847 3.515383 5.209145 4.266769 18 H 3.987437 4.425697 2.948066 4.659250 4.369910 19 H 4.864645 5.109011 4.022835 5.762569 4.486575 20 H 5.364322 5.908095 4.419562 6.049936 5.208182 21 H 2.931301 3.421419 2.448809 3.855888 2.150265 22 Cl 2.899561 2.941794 3.927566 3.073517 2.485122 11 12 13 14 15 11 H 0.000000 12 H 2.472297 0.000000 13 H 1.801856 2.507093 0.000000 14 O 3.228649 3.556962 1.572445 0.000000 15 C 4.005763 4.341973 2.262351 1.376624 0.000000 16 H 4.672809 4.447375 2.890173 2.077725 1.112257 17 C 5.154638 5.809546 3.560082 2.439898 1.535141 18 H 4.997623 6.103083 3.666631 2.757366 2.177394 19 H 5.929151 6.512101 4.332020 3.376631 2.189337 20 H 5.740491 6.187933 4.115175 2.701883 2.172710 21 H 3.662851 4.291019 2.145303 2.064965 1.119752 22 Cl 3.339674 4.345517 4.051461 5.510809 5.487812 16 17 18 19 20 16 H 0.000000 17 C 2.151573 0.000000 18 H 3.069091 1.094777 0.000000 19 H 2.441805 1.096822 1.775593 0.000000 20 H 2.547011 1.094154 1.770788 1.772921 0.000000 21 H 1.761434 2.143736 2.473735 2.494298 3.066710 22 Cl 5.889949 6.599756 6.498357 6.893846 7.523213 21 22 21 H 0.000000 22 Cl 4.551138 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 -0.880729 2.159510 -0.093910 2 1 0 -1.966948 2.219138 -0.194480 3 1 0 -0.447335 2.215463 -1.096849 4 6 0 -0.452523 0.883460 0.620936 5 6 0 -0.782665 -0.381709 -0.004965 6 6 0 -0.578770 -1.641218 0.785010 7 1 0 -0.941689 -2.518965 0.253060 8 1 0 0.496947 -1.771423 0.956986 9 1 0 -1.070129 -1.582062 1.756651 10 1 0 -0.551568 -0.462217 -1.060789 11 1 0 -0.729954 0.894703 1.679790 12 1 0 -0.537831 3.036530 0.459988 13 1 0 0.728596 0.878881 0.621930 14 8 0 2.299911 0.894498 0.564401 15 6 0 2.505880 0.108169 -0.546615 16 1 0 2.725218 0.703276 -1.460319 17 6 0 3.635350 -0.917578 -0.376918 18 1 0 3.391442 -1.633202 0.414870 19 1 0 3.811825 -1.477783 -1.303226 20 1 0 4.567463 -0.414579 -0.102453 21 1 0 1.584001 -0.470308 -0.809956 22 17 0 -2.949328 -0.472778 -0.407744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3909873 0.6709765 0.5748077 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 450.6562736181 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.56D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999864 0.014960 -0.000990 -0.006826 Ang= 1.89 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= 8813388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1177 513. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1477 658. Error on total polarization charges = 0.02427 SCF Done: E(RB3LYP) = -772.718648634 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 0.000453932 -0.000207388 -0.000414489 2 1 -0.000356621 -0.000266092 0.000129451 3 1 0.000222297 0.000283257 0.000369236 4 6 -0.000397379 -0.002092699 -0.000996155 5 6 0.000974704 0.002838525 0.006977031 6 6 0.000793319 0.000448560 -0.002645936 7 1 0.000100917 -0.000007345 0.000153230 8 1 -0.000442980 -0.000276353 0.001147917 9 1 -0.000088191 -0.000162014 -0.000115692 10 1 -0.000613268 -0.000354108 0.000987939 11 1 0.000644950 0.000765101 0.002093362 12 1 0.000277139 -0.000130169 -0.000078461 13 1 -0.002297760 0.001870216 0.001878935 14 8 0.001042879 -0.001863947 -0.003303566 15 6 -0.000466232 0.001322576 0.000127460 16 1 -0.000198626 -0.000519518 -0.000748168 17 6 0.000834376 0.000357281 -0.000409894 18 1 -0.000268560 -0.000279780 -0.000297592 19 1 -0.000044047 0.000472245 0.000159520 20 1 0.000054204 -0.000054399 -0.000135401 21 1 0.000789939 -0.002132499 -0.002797672 22 17 -0.001014992 -0.000011451 -0.002081056 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977031 RMS 0.001409285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012685050 RMS 0.002088134 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02150 0.00152 0.00184 0.00287 0.00464 Eigenvalues --- 0.00661 0.00873 0.01707 0.02584 0.03238 Eigenvalues --- 0.03760 0.04079 0.04321 0.04367 0.04421 Eigenvalues --- 0.04456 0.04496 0.04746 0.04837 0.04935 Eigenvalues --- 0.05965 0.06208 0.06559 0.08767 0.09543 Eigenvalues --- 0.09850 0.11474 0.11595 0.11775 0.11993 Eigenvalues --- 0.12239 0.12455 0.13323 0.13547 0.14630 Eigenvalues --- 0.15059 0.15728 0.15855 0.17015 0.19314 Eigenvalues --- 0.20541 0.22724 0.25894 0.26837 0.27319 Eigenvalues --- 0.29639 0.30273 0.32418 0.32481 0.32741 Eigenvalues --- 0.32960 0.33002 0.33054 0.33407 0.33883 Eigenvalues --- 0.34040 0.34688 0.35145 0.37628 0.40130 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 R5 1 0.61721 -0.60774 -0.22336 0.14559 0.11450 D13 D17 A18 D23 D24 1 -0.11315 0.11278 0.09944 0.09343 0.09133 RFO step: Lambda0=1.710867783D-03 Lambda=-3.99790117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13926411 RMS(Int)= 0.00837369 Iteration 2 RMS(Cart)= 0.01236446 RMS(Int)= 0.00023385 Iteration 3 RMS(Cart)= 0.00010291 RMS(Int)= 0.00022715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 0.00007 0.00000 0.00158 0.00158 2.06610 R2 2.06737 -0.00001 0.00000 -0.00037 -0.00037 2.06700 R3 2.88000 0.00044 0.00000 -0.00280 -0.00280 2.87720 R4 2.06452 -0.00007 0.00000 -0.00040 -0.00040 2.06412 R5 2.73939 0.00214 0.00000 -0.02628 -0.02628 2.71311 R6 2.06859 -0.00004 0.00000 -0.00046 -0.00046 2.06813 R7 2.23201 0.00557 0.00000 0.07753 0.07753 2.30954 R8 2.83585 0.00033 0.00000 -0.00411 -0.00411 2.83174 R9 2.04811 -0.00068 0.00000 0.00001 0.00001 2.04812 R10 4.16810 -0.00217 0.00000 0.13606 0.13606 4.30416 R11 2.05722 0.00009 0.00000 -0.00049 -0.00049 2.05673 R12 2.07328 -0.00110 0.00000 -0.00115 -0.00115 2.07213 R13 2.06060 -0.00001 0.00000 0.00037 0.00037 2.06096 R14 2.97149 0.00792 0.00000 -0.13248 -0.13247 2.83901 R15 2.60144 0.00120 0.00000 0.00955 0.00955 2.61099 R16 2.10186 0.00026 0.00000 -0.00278 -0.00278 2.09909 R17 2.90100 0.00089 0.00000 0.00016 0.00016 2.90116 R18 2.11602 -0.00306 0.00000 -0.00977 -0.00977 2.10625 R19 2.06883 -0.00008 0.00000 -0.00044 -0.00044 2.06839 R20 2.07269 0.00005 0.00000 -0.00057 -0.00057 2.07213 R21 2.06765 0.00011 0.00000 0.00033 0.00033 2.06798 A1 1.88251 -0.00012 0.00000 -0.00167 -0.00167 1.88084 A2 1.94791 0.00019 0.00000 -0.00199 -0.00199 1.94592 A3 1.89117 -0.00024 0.00000 -0.00313 -0.00313 1.88804 A4 1.94070 -0.00007 0.00000 -0.00065 -0.00065 1.94004 A5 1.87486 -0.00002 0.00000 0.00138 0.00137 1.87623 A6 1.92426 0.00024 0.00000 0.00595 0.00595 1.93021 A7 2.05357 -0.00180 0.00000 0.00272 0.00245 2.05602 A8 1.95401 0.00182 0.00000 0.01030 0.00974 1.96375 A9 1.85939 -0.00157 0.00000 0.00671 0.00665 1.86604 A10 1.94861 -0.00152 0.00000 0.00282 0.00341 1.95203 A11 1.79745 0.00425 0.00000 0.00229 0.00239 1.79984 A12 1.82623 -0.00089 0.00000 -0.03032 -0.03028 1.79595 A13 2.06493 -0.00012 0.00000 0.01566 0.01543 2.08037 A14 2.02293 -0.00020 0.00000 0.00353 0.00325 2.02618 A15 1.91622 0.00014 0.00000 0.00007 0.00017 1.91639 A16 2.00590 0.00009 0.00000 0.00362 0.00333 2.00923 A17 1.76700 0.00007 0.00000 -0.01110 -0.01105 1.75594 A18 1.59929 0.00017 0.00000 -0.02745 -0.02745 1.57185 A19 1.95432 -0.00004 0.00000 0.00126 0.00126 1.95558 A20 1.89161 -0.00025 0.00000 -0.00790 -0.00790 1.88371 A21 1.94155 -0.00013 0.00000 0.00281 0.00279 1.94434 A22 1.88365 0.00036 0.00000 0.00529 0.00529 1.88894 A23 1.90597 0.00015 0.00000 0.00264 0.00263 1.90860 A24 1.88450 -0.00008 0.00000 -0.00432 -0.00433 1.88017 A25 1.74504 0.01269 0.00000 0.08006 0.08006 1.82510 A26 1.96804 -0.00036 0.00000 -0.00938 -0.00939 1.95864 A27 1.98508 0.00022 0.00000 -0.00266 -0.00267 1.98241 A28 1.94090 0.00127 0.00000 0.00294 0.00295 1.94385 A29 1.87887 -0.00032 0.00000 0.00151 0.00148 1.88035 A30 1.81890 -0.00004 0.00000 0.00544 0.00543 1.82433 A31 1.86141 -0.00086 0.00000 0.00344 0.00343 1.86484 A32 1.93136 0.00011 0.00000 -0.00337 -0.00337 1.92799 A33 1.94582 0.00013 0.00000 -0.00056 -0.00056 1.94526 A34 1.92553 0.00004 0.00000 0.00316 0.00316 1.92869 A35 1.88892 -0.00013 0.00000 0.00006 0.00006 1.88898 A36 1.88481 -0.00021 0.00000 -0.00080 -0.00080 1.88401 A37 1.88555 0.00004 0.00000 0.00155 0.00155 1.88710 A38 3.15993 0.00634 0.00000 0.04729 0.04758 3.20751 A39 3.10601 0.00780 0.00000 0.07904 0.07897 3.18498 D1 1.07811 -0.00156 0.00000 0.05624 0.05636 1.13447 D2 -1.21399 0.00061 0.00000 0.03844 0.03823 -1.17577 D3 3.08266 0.00166 0.00000 0.06549 0.06560 -3.13493 D4 -1.02482 -0.00150 0.00000 0.06017 0.06028 -0.96454 D5 2.96626 0.00068 0.00000 0.04236 0.04215 3.00841 D6 0.97973 0.00173 0.00000 0.06942 0.06953 1.04925 D7 -3.10237 -0.00158 0.00000 0.05500 0.05511 -3.04726 D8 0.88871 0.00060 0.00000 0.03720 0.03698 0.92569 D9 -1.09783 0.00164 0.00000 0.06425 0.06435 -1.03347 D10 -2.96512 -0.00081 0.00000 -0.06612 -0.06604 -3.03116 D11 0.83005 -0.00050 0.00000 -0.10181 -0.10179 0.72826 D12 -0.95073 -0.00069 0.00000 -0.07037 -0.07032 -1.02105 D13 -0.67057 -0.00147 0.00000 -0.04497 -0.04514 -0.71571 D14 3.12460 -0.00115 0.00000 -0.08066 -0.08090 3.04371 D15 1.34382 -0.00134 0.00000 -0.04922 -0.04942 1.29440 D16 1.27978 -0.00091 0.00000 -0.07751 -0.07732 1.20245 D17 -1.20824 -0.00059 0.00000 -0.11320 -0.11308 -1.32131 D18 -2.98902 -0.00079 0.00000 -0.08176 -0.08160 -3.07062 D19 -1.67393 -0.00036 0.00000 0.07823 0.07869 -1.59524 D20 0.48841 0.00086 0.00000 0.10565 0.10674 0.59515 D21 2.53505 0.00145 0.00000 0.10164 0.10009 2.63514 D22 3.05174 0.00020 0.00000 -0.02575 -0.02579 3.02594 D23 -1.15565 0.00045 0.00000 -0.02355 -0.02360 -1.17925 D24 0.91357 0.00013 0.00000 -0.03212 -0.03216 0.88141 D25 -0.73728 -0.00022 0.00000 0.00951 0.00954 -0.72774 D26 1.33852 0.00003 0.00000 0.01171 0.01173 1.35025 D27 -2.87544 -0.00029 0.00000 0.00315 0.00317 -2.87227 D28 0.95826 0.00003 0.00000 -0.02612 -0.02609 0.93217 D29 3.03406 0.00029 0.00000 -0.02392 -0.02390 3.01016 D30 -1.17990 -0.00004 0.00000 -0.03249 -0.03246 -1.21236 D31 1.75390 0.00105 0.00000 0.11273 0.11270 1.86660 D32 -2.38365 0.00051 0.00000 0.10520 0.10522 -2.27843 D33 -0.28190 0.00049 0.00000 0.10996 0.10997 -0.17193 D34 1.10374 0.00029 0.00000 -0.04861 -0.04861 1.05513 D35 -3.07616 0.00029 0.00000 -0.05119 -0.05119 -3.12735 D36 -0.98107 0.00045 0.00000 -0.04749 -0.04749 -1.02856 D37 -2.98570 -0.00027 0.00000 -0.06154 -0.06154 -3.04725 D38 -0.88242 -0.00027 0.00000 -0.06412 -0.06413 -0.94655 D39 1.21267 -0.00011 0.00000 -0.06042 -0.06042 1.15225 D40 -1.04219 -0.00085 0.00000 -0.05309 -0.05309 -1.09528 D41 1.06109 -0.00085 0.00000 -0.05568 -0.05567 1.00542 D42 -3.12700 -0.00069 0.00000 -0.05198 -0.05197 3.10422 Item Value Threshold Converged? Maximum Force 0.012685 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.480282 0.001800 NO RMS Displacement 0.142976 0.001200 NO Predicted change in Energy=-1.412630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383030 -0.206552 -0.077461 2 1 0 -0.433341 -0.092861 1.008778 3 1 0 0.640628 -0.492359 -0.336036 4 6 0 -0.793186 1.073848 -0.791953 5 6 0 0.036852 2.232479 -0.619065 6 6 0 -0.411049 3.544125 -1.188670 7 1 0 0.242885 4.362449 -0.893241 8 1 0 -0.386809 3.463257 -2.281936 9 1 0 -1.435557 3.776263 -0.895520 10 1 0 1.106643 2.060688 -0.645438 11 1 0 -1.853430 1.308520 -0.655791 12 1 0 -1.037172 -1.032961 -0.364223 13 1 0 -0.714538 0.852623 -1.991345 14 8 0 -0.694800 0.492189 -3.449676 15 6 0 0.577751 0.824830 -3.872752 16 1 0 1.209147 -0.071628 -4.050382 17 6 0 0.597594 1.671963 -5.152946 18 1 0 0.066270 2.615860 -4.995528 19 1 0 1.623019 1.903413 -5.464873 20 1 0 0.104419 1.140010 -5.972312 21 1 0 1.126468 1.403408 -3.094004 22 17 0 0.173741 2.760523 1.592308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093331 0.000000 3 H 1.093811 1.766787 0.000000 4 C 1.522548 2.175622 2.171794 0.000000 5 C 2.533478 2.877179 2.805243 1.435715 0.000000 6 C 3.911924 4.249346 4.257489 2.530945 1.498493 7 H 4.683273 4.891293 4.902840 3.449435 2.157405 8 H 4.281031 4.845301 4.526483 2.845078 2.111740 9 H 4.199982 4.427291 4.779613 2.779642 2.151206 10 H 2.771660 3.121819 2.613608 2.145849 1.083817 11 H 2.189061 2.598328 3.092852 1.094408 2.104333 12 H 1.092285 1.770179 1.762968 2.163592 3.446965 13 H 2.212398 3.158125 2.526955 1.222157 2.086082 14 O 3.457929 4.504271 3.528095 2.722407 3.402393 15 C 4.048590 5.068905 3.774559 3.381242 3.586157 16 H 4.282212 5.319147 3.781083 3.992345 4.296175 17 C 5.500090 6.491862 5.280981 4.616305 4.602682 18 H 5.688169 6.605942 5.630433 4.559222 4.393321 19 H 6.123757 7.079681 5.745414 5.325636 5.109409 20 H 6.066310 7.109485 5.892347 5.257965 5.464001 21 H 3.737659 4.637311 3.381769 3.015480 2.828417 22 Cl 3.449878 2.975039 3.810215 3.076446 2.277662 6 7 8 9 10 6 C 0.000000 7 H 1.088375 0.000000 8 H 1.096521 1.770179 0.000000 9 H 1.090615 1.777859 1.766350 0.000000 10 H 2.190679 2.470950 2.622160 3.077096 0.000000 11 H 2.713366 3.711793 3.072169 2.514328 3.054160 12 H 4.692703 5.570356 4.931184 4.854856 3.774346 13 H 2.824991 3.800180 2.647123 3.204429 2.566629 14 O 3.808803 4.732180 3.207136 4.225822 3.683630 15 C 3.946718 4.637280 3.228369 4.650620 3.496086 16 H 4.887546 5.528313 4.262616 5.635058 4.018821 17 C 4.498648 5.050705 3.524270 5.165990 4.552786 18 H 3.947363 4.462120 2.878705 4.517973 4.507091 19 H 5.011515 5.371354 4.074752 5.808737 4.849570 20 H 5.378542 6.016664 4.388355 5.924118 5.497971 21 H 3.252219 3.792098 2.681873 4.126469 2.535327 22 Cl 2.947855 2.957855 3.977163 3.132229 2.523408 11 12 13 14 15 11 H 0.000000 12 H 2.496763 0.000000 13 H 1.813456 2.511384 0.000000 14 O 3.132829 3.458803 1.502342 0.000000 15 C 4.061211 4.285923 2.282646 1.381676 0.000000 16 H 4.775714 4.422429 2.965542 2.074549 1.110789 17 C 5.134590 5.737677 3.519762 2.441982 1.535228 18 H 4.922165 5.998372 3.569843 2.734751 2.174863 19 H 5.963796 6.458756 4.316680 3.380067 2.188784 20 H 5.668066 6.121740 4.074479 2.724356 2.175210 21 H 3.851452 4.250757 2.215519 2.067326 1.114580 22 Cl 3.357333 4.436761 4.155923 5.596544 5.811799 16 17 18 19 20 16 H 0.000000 17 C 2.151687 0.000000 18 H 3.069538 1.094545 0.000000 19 H 2.464318 1.096523 1.775199 0.000000 20 H 2.526323 1.094329 1.770225 1.773816 0.000000 21 H 1.759894 2.142678 2.491957 2.473375 3.065717 22 Cl 6.397898 6.845660 6.590300 7.255263 7.736559 21 22 21 H 0.000000 22 Cl 4.971014 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 -0.818137 2.157209 -0.095711 2 1 0 -1.902522 2.293724 -0.124787 3 1 0 -0.448975 2.197706 -1.124546 4 6 0 -0.439090 0.842823 0.572771 5 6 0 -0.831289 -0.376162 -0.076486 6 6 0 -0.602162 -1.682399 0.621172 7 1 0 -1.044163 -2.517281 0.080647 8 1 0 0.480177 -1.847447 0.681684 9 1 0 -0.992626 -1.663664 1.639322 10 1 0 -0.711667 -0.402507 -1.153359 11 1 0 -0.679387 0.831075 1.640407 12 1 0 -0.382709 3.001782 0.442977 13 1 0 0.781437 0.779979 0.567092 14 8 0 2.282631 0.804557 0.620424 15 6 0 2.682116 0.172052 -0.541203 16 1 0 3.093064 0.884707 -1.287592 17 6 0 3.732487 -0.924240 -0.313628 18 1 0 3.335370 -1.704222 0.343604 19 1 0 4.034636 -1.392448 -1.258006 20 1 0 4.626016 -0.506570 0.160413 21 1 0 1.820171 -0.308892 -1.058921 22 17 0 -3.094907 -0.424594 -0.324343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4899307 0.6313827 0.5433507 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 445.3325195705 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.77D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999838 -0.017121 0.001422 0.005402 Ang= -2.06 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= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1290 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1478 635. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -772.719885053 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 0.000290701 -0.000229016 -0.000459628 2 1 -0.000297676 -0.000042662 -0.000005031 3 1 0.000131663 0.000095493 0.000230474 4 6 0.000896473 0.000364385 0.000026231 5 6 -0.000490599 -0.000323854 -0.000375806 6 6 0.000345069 -0.000203598 -0.000653081 7 1 0.000016619 0.000000389 -0.000024795 8 1 -0.000060628 0.000175070 0.000320881 9 1 0.000022878 0.000025080 0.000066864 10 1 0.000186785 -0.000181743 0.000462607 11 1 0.000067768 -0.000055781 0.000728820 12 1 0.000182085 -0.000097300 -0.000182063 13 1 -0.001444114 0.000814465 -0.000708170 14 8 0.000131188 -0.000480903 0.000689492 15 6 0.000378311 0.000351704 -0.000183762 16 1 -0.000183959 0.000027897 -0.000372601 17 6 -0.000019660 0.000025922 -0.000014473 18 1 -0.000078164 -0.000090191 -0.000212886 19 1 -0.000031496 0.000063303 0.000112049 20 1 -0.000001755 -0.000024316 0.000094671 21 1 0.000270426 -0.000295180 0.000581950 22 17 -0.000311918 0.000080837 -0.000121741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444114 RMS 0.000363555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042945 RMS 0.000228807 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 15 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 --- -0.02604 0.00166 0.00191 0.00288 0.00458 Eigenvalues --- 0.00671 0.00914 0.01730 0.02587 0.03244 Eigenvalues --- 0.03770 0.04082 0.04323 0.04367 0.04422 Eigenvalues --- 0.04458 0.04509 0.04807 0.04879 0.04981 Eigenvalues --- 0.05965 0.06208 0.06643 0.08789 0.09551 Eigenvalues --- 0.09853 0.11480 0.11596 0.11797 0.11994 Eigenvalues --- 0.12240 0.12459 0.13333 0.13553 0.14631 Eigenvalues --- 0.15059 0.15728 0.15854 0.17015 0.19314 Eigenvalues --- 0.20570 0.22726 0.25894 0.26843 0.27325 Eigenvalues --- 0.29641 0.30275 0.32419 0.32481 0.32741 Eigenvalues --- 0.32960 0.33002 0.33054 0.33408 0.33883 Eigenvalues --- 0.34040 0.34688 0.35146 0.37635 0.40132 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D17 1 -0.62928 0.59784 0.22376 -0.15910 -0.12484 R5 D13 A18 D23 D24 1 -0.11719 0.09791 -0.09560 -0.09184 -0.08816 RFO step: Lambda0=1.074437225D-05 Lambda=-5.39853617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05943324 RMS(Int)= 0.00122943 Iteration 2 RMS(Cart)= 0.00212575 RMS(Int)= 0.00009364 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00009363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 0.00001 0.00000 0.00068 0.00068 2.06677 R2 2.06700 0.00005 0.00000 0.00014 0.00014 2.06715 R3 2.87720 0.00011 0.00000 0.00109 0.00109 2.87829 R4 2.06412 0.00000 0.00000 0.00007 0.00007 2.06419 R5 2.71311 -0.00054 0.00000 0.00354 0.00354 2.71665 R6 2.06813 0.00001 0.00000 0.00082 0.00082 2.06895 R7 2.30954 -0.00011 0.00000 -0.01045 -0.01045 2.29910 R8 2.83174 0.00003 0.00000 0.00126 0.00126 2.83300 R9 2.04812 0.00020 0.00000 0.00186 0.00186 2.04998 R10 4.30416 -0.00012 0.00000 -0.04804 -0.04804 4.25612 R11 2.05673 0.00000 0.00000 0.00031 0.00031 2.05704 R12 2.07213 -0.00033 0.00000 -0.00256 -0.00256 2.06957 R13 2.06096 0.00000 0.00000 0.00031 0.00031 2.06128 R14 2.83901 -0.00055 0.00000 0.01184 0.01184 2.85085 R15 2.61099 0.00028 0.00000 0.00022 0.00022 2.61121 R16 2.09909 -0.00006 0.00000 -0.00026 -0.00026 2.09882 R17 2.90116 -0.00001 0.00000 -0.00013 -0.00013 2.90103 R18 2.10625 0.00038 0.00000 0.00262 0.00262 2.10888 R19 2.06839 -0.00008 0.00000 -0.00026 -0.00026 2.06813 R20 2.07213 -0.00006 0.00000 -0.00012 -0.00012 2.07200 R21 2.06798 -0.00005 0.00000 -0.00029 -0.00029 2.06770 A1 1.88084 0.00001 0.00000 -0.00056 -0.00056 1.88028 A2 1.94592 -0.00012 0.00000 0.00230 0.00230 1.94822 A3 1.88804 0.00000 0.00000 -0.00154 -0.00155 1.88649 A4 1.94004 0.00008 0.00000 -0.00109 -0.00109 1.93895 A5 1.87623 -0.00005 0.00000 -0.00070 -0.00070 1.87553 A6 1.93021 0.00008 0.00000 0.00143 0.00143 1.93164 A7 2.05602 0.00003 0.00000 -0.00700 -0.00705 2.04896 A8 1.96375 0.00000 0.00000 -0.00474 -0.00456 1.95919 A9 1.86604 -0.00014 0.00000 0.00071 0.00079 1.86683 A10 1.95203 -0.00003 0.00000 -0.00314 -0.00348 1.94855 A11 1.79984 0.00013 0.00000 0.01547 0.01544 1.81528 A12 1.79595 0.00001 0.00000 0.00263 0.00263 1.79858 A13 2.08037 0.00042 0.00000 0.00231 0.00230 2.08267 A14 2.02618 -0.00023 0.00000 -0.00535 -0.00536 2.02082 A15 1.91639 -0.00017 0.00000 -0.00689 -0.00689 1.90950 A16 2.00923 -0.00012 0.00000 -0.00185 -0.00187 2.00736 A17 1.75594 -0.00013 0.00000 0.00112 0.00112 1.75707 A18 1.57185 0.00014 0.00000 0.01456 0.01456 1.58641 A19 1.95558 -0.00003 0.00000 -0.00127 -0.00127 1.95431 A20 1.88371 0.00026 0.00000 0.00390 0.00390 1.88761 A21 1.94434 -0.00005 0.00000 -0.00044 -0.00045 1.94390 A22 1.88894 -0.00010 0.00000 -0.00058 -0.00058 1.88836 A23 1.90860 -0.00001 0.00000 -0.00223 -0.00223 1.90637 A24 1.88017 -0.00007 0.00000 0.00078 0.00078 1.88095 A25 1.82510 -0.00013 0.00000 -0.00430 -0.00430 1.82081 A26 1.95864 0.00011 0.00000 -0.00179 -0.00180 1.95685 A27 1.98241 -0.00018 0.00000 0.00168 0.00167 1.98408 A28 1.94385 -0.00017 0.00000 -0.00266 -0.00269 1.94116 A29 1.88035 -0.00022 0.00000 -0.00594 -0.00593 1.87441 A30 1.82433 -0.00006 0.00000 -0.00156 -0.00154 1.82279 A31 1.86484 0.00055 0.00000 0.01045 0.01045 1.87529 A32 1.92799 0.00026 0.00000 0.00564 0.00564 1.93363 A33 1.94526 -0.00006 0.00000 0.00081 0.00081 1.94606 A34 1.92869 -0.00017 0.00000 -0.00468 -0.00467 1.92402 A35 1.88898 -0.00005 0.00000 0.00016 0.00015 1.88913 A36 1.88401 -0.00009 0.00000 -0.00315 -0.00314 1.88087 A37 1.88710 0.00011 0.00000 0.00108 0.00108 1.88818 A38 3.20751 0.00056 0.00000 0.03340 0.03327 3.24078 A39 3.18498 -0.00104 0.00000 -0.05898 -0.05898 3.12600 D1 1.13447 0.00015 0.00000 0.06798 0.06797 1.20244 D2 -1.17577 0.00016 0.00000 0.08528 0.08534 -1.09042 D3 -3.13493 0.00023 0.00000 0.08409 0.08404 -3.05089 D4 -0.96454 0.00017 0.00000 0.06788 0.06787 -0.89667 D5 3.00841 0.00018 0.00000 0.08517 0.08524 3.09366 D6 1.04925 0.00025 0.00000 0.08399 0.08394 1.13319 D7 -3.04726 0.00013 0.00000 0.06853 0.06852 -2.97874 D8 0.92569 0.00014 0.00000 0.08583 0.08590 1.01158 D9 -1.03347 0.00021 0.00000 0.08464 0.08459 -0.94889 D10 -3.03116 -0.00030 0.00000 -0.05307 -0.05311 -3.08427 D11 0.72826 -0.00036 0.00000 -0.04428 -0.04433 0.68392 D12 -1.02105 -0.00033 0.00000 -0.05548 -0.05553 -1.07657 D13 -0.71571 -0.00029 0.00000 -0.07095 -0.07085 -0.78656 D14 3.04371 -0.00036 0.00000 -0.06216 -0.06208 2.98163 D15 1.29440 -0.00033 0.00000 -0.07336 -0.07327 1.22113 D16 1.20245 -0.00023 0.00000 -0.06126 -0.06131 1.14115 D17 -1.32131 -0.00029 0.00000 -0.05248 -0.05253 -1.37384 D18 -3.07062 -0.00026 0.00000 -0.06368 -0.06372 -3.13434 D19 -1.59524 0.00022 0.00000 0.01734 0.01699 -1.57825 D20 0.59515 -0.00004 0.00000 0.00212 0.00180 0.59694 D21 2.63514 0.00021 0.00000 0.01867 0.01933 2.65448 D22 3.02594 -0.00004 0.00000 0.00717 0.00717 3.03312 D23 -1.17925 -0.00002 0.00000 0.00821 0.00821 -1.17104 D24 0.88141 0.00003 0.00000 0.01132 0.01132 0.89273 D25 -0.72774 -0.00001 0.00000 -0.00274 -0.00274 -0.73048 D26 1.35025 0.00001 0.00000 -0.00169 -0.00170 1.34856 D27 -2.87227 0.00005 0.00000 0.00141 0.00141 -2.87086 D28 0.93217 0.00005 0.00000 0.01381 0.01381 0.94598 D29 3.01016 0.00007 0.00000 0.01485 0.01485 3.02501 D30 -1.21236 0.00012 0.00000 0.01796 0.01796 -1.19440 D31 1.86660 0.00046 0.00000 0.10642 0.10642 1.97302 D32 -2.27843 0.00012 0.00000 0.09840 0.09841 -2.18002 D33 -0.17193 0.00057 0.00000 0.11127 0.11126 -0.06067 D34 1.05513 -0.00004 0.00000 -0.00136 -0.00136 1.05378 D35 -3.12735 0.00004 0.00000 0.00319 0.00320 -3.12416 D36 -1.02856 0.00003 0.00000 0.00194 0.00195 -1.02661 D37 -3.04725 -0.00018 0.00000 -0.00699 -0.00699 -3.05424 D38 -0.94655 -0.00010 0.00000 -0.00245 -0.00244 -0.94898 D39 1.15225 -0.00012 0.00000 -0.00369 -0.00368 1.14857 D40 -1.09528 -0.00010 0.00000 -0.00660 -0.00662 -1.10190 D41 1.00542 -0.00002 0.00000 -0.00206 -0.00207 1.00335 D42 3.10422 -0.00003 0.00000 -0.00330 -0.00332 3.10090 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.217045 0.001800 NO RMS Displacement 0.059308 0.001200 NO Predicted change in Energy=-3.002697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353777 -0.201829 -0.102869 2 1 0 -0.443513 -0.122770 0.984261 3 1 0 0.689068 -0.436863 -0.334867 4 6 0 -0.794272 1.080289 -0.797167 5 6 0 0.035104 2.242354 -0.628648 6 6 0 -0.395874 3.545717 -1.231122 7 1 0 0.259692 4.364958 -0.941295 8 1 0 -0.358144 3.446770 -2.321158 9 1 0 -1.421934 3.791631 -0.954485 10 1 0 1.105081 2.063914 -0.638710 11 1 0 -1.849861 1.307938 -0.616653 12 1 0 -0.961518 -1.047409 -0.432730 13 1 0 -0.760372 0.865364 -1.994181 14 8 0 -0.718607 0.451384 -3.444274 15 6 0 0.558129 0.781091 -3.857296 16 1 0 1.165276 -0.117517 -4.096916 17 6 0 0.590444 1.698337 -5.087874 18 1 0 0.080733 2.644376 -4.880672 19 1 0 1.618825 1.922683 -5.394989 20 1 0 0.079225 1.220969 -5.929302 21 1 0 1.126401 1.292109 -3.044083 22 17 0 0.112396 2.796591 1.552966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093688 0.000000 3 H 1.093887 1.766774 0.000000 4 C 1.523126 2.178043 2.171582 0.000000 5 C 2.530158 2.902475 2.773477 1.437587 0.000000 6 C 3.913927 4.285789 4.223898 2.534832 1.499157 7 H 4.683465 4.933757 4.858971 3.452631 2.157229 8 H 4.270023 4.865665 4.486046 2.848330 2.114202 9 H 4.220656 4.476447 4.766594 2.787487 2.151602 10 H 2.747542 3.132693 2.553287 2.144800 1.084801 11 H 2.186696 2.566645 3.093524 1.094842 2.103895 12 H 1.092320 1.769506 1.762605 2.165152 3.442989 13 H 2.209363 3.154034 2.559296 1.216629 2.096083 14 O 3.424146 4.474065 3.526889 2.721842 3.421024 15 C 3.986656 5.026025 3.729351 3.359002 3.582319 16 H 4.273997 5.329784 3.805492 4.020313 4.344555 17 C 5.417791 6.423108 5.211514 4.550779 4.526483 18 H 5.578269 6.506103 5.525256 4.459486 4.271231 19 H 6.034174 7.009419 5.660101 5.260479 5.032730 20 H 6.013250 7.062312 5.866687 5.207840 5.398342 21 H 3.615732 4.549073 3.243525 2.963526 2.815709 22 Cl 3.456823 3.025743 3.788362 3.048091 2.252241 6 7 8 9 10 6 C 0.000000 7 H 1.088541 0.000000 8 H 1.095167 1.768844 0.000000 9 H 1.090780 1.776723 1.765891 0.000000 10 H 2.190789 2.470029 2.623728 3.077422 0.000000 11 H 2.738487 3.728402 3.115311 2.542830 3.050192 12 H 4.696189 5.571688 4.912012 4.888816 3.740800 13 H 2.810589 3.794240 2.632937 3.175165 2.598796 14 O 3.817996 4.747424 3.219264 4.225041 3.714469 15 C 3.930657 4.629927 3.210160 4.627128 3.507718 16 H 4.906042 5.556132 4.263598 5.643578 4.089187 17 C 4.388641 4.941090 3.407573 5.051381 4.493724 18 H 3.789299 4.302455 2.718008 4.357654 4.402325 19 H 4.902146 5.258074 3.959759 5.697127 4.786028 20 H 5.263370 5.898936 4.261946 5.797463 5.454658 21 H 3.268470 3.822997 2.714602 4.136187 2.526254 22 Cl 2.927571 2.950053 3.956384 3.103479 2.515091 11 12 13 14 15 11 H 0.000000 12 H 2.524013 0.000000 13 H 1.811200 2.477356 0.000000 14 O 3.163679 3.372653 1.508606 0.000000 15 C 4.071579 4.168979 2.284019 1.381791 0.000000 16 H 4.820292 4.337536 3.015903 2.073308 1.110649 17 C 5.108749 5.622995 3.476993 2.443343 1.535157 18 H 4.867764 5.873649 3.493447 2.740693 2.178770 19 H 5.936514 6.332743 4.282989 3.381360 2.189249 20 H 5.652714 6.036637 4.039375 2.721058 2.171648 21 H 3.840678 4.080676 2.200981 2.066646 1.115969 22 Cl 3.282344 4.457870 4.132023 5.582380 5.790669 16 17 18 19 20 16 H 0.000000 17 C 2.147034 0.000000 18 H 3.068967 1.094407 0.000000 19 H 2.460308 1.096457 1.775131 0.000000 20 H 2.515689 1.094179 1.767969 1.774334 0.000000 21 H 1.759833 2.151593 2.509005 2.483317 3.070200 22 Cl 6.443737 6.747995 6.435516 7.162899 7.646438 21 22 21 H 0.000000 22 Cl 4.942118 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 -0.771258 2.156412 -0.123021 2 1 0 -1.848252 2.346777 -0.123976 3 1 0 -0.432171 2.155503 -1.163025 4 6 0 -0.434604 0.839620 0.564463 5 6 0 -0.834626 -0.372811 -0.096332 6 6 0 -0.591541 -1.690321 0.576386 7 1 0 -1.035289 -2.517265 0.024868 8 1 0 0.490242 -1.853682 0.625885 9 1 0 -0.975581 -1.692302 1.597323 10 1 0 -0.722740 -0.381167 -1.175315 11 1 0 -0.722735 0.837818 1.620709 12 1 0 -0.279710 2.991438 0.381236 13 1 0 0.778757 0.763355 0.610551 14 8 0 2.286019 0.818125 0.643021 15 6 0 2.676039 0.195221 -0.527116 16 1 0 3.159820 0.900855 -1.235338 17 6 0 3.646702 -0.973989 -0.309237 18 1 0 3.188146 -1.748719 0.313054 19 1 0 3.946115 -1.430290 -1.260216 20 1 0 4.549515 -0.626213 0.201848 21 1 0 1.795510 -0.200782 -1.086791 22 17 0 -3.077886 -0.412654 -0.293285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4825024 0.6442684 0.5509643 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 446.9793901526 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 : 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. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.85D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.001389 -0.000266 0.003459 Ang= -0.43 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= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1452 766. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 376 193. Error on total polarization charges = 0.02450 SCF Done: E(RB3LYP) = -772.720149721 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000042974 0.000165250 0.000309559 2 1 -0.000031887 -0.000060778 -0.000037065 3 1 -0.000002982 0.000073030 0.000039628 4 6 -0.000636409 -0.000708580 -0.000925939 5 6 0.000522725 0.000729912 0.001114175 6 6 -0.000012208 0.000098454 0.000205384 7 1 -0.000002019 -0.000007719 0.000036286 8 1 -0.000020673 -0.000179013 -0.000346188 9 1 -0.000024601 -0.000049304 -0.000078515 10 1 -0.000201775 0.000073630 -0.000254586 11 1 0.000015219 0.000004772 0.000086668 12 1 0.000012243 0.000032065 -0.000035502 13 1 0.000554867 0.000015859 0.001287292 14 8 0.000039502 0.000123079 -0.001037239 15 6 -0.000522249 -0.000426578 0.000260656 16 1 -0.000041157 -0.000133960 -0.000001330 17 6 0.000127116 0.000195066 0.000057606 18 1 -0.000060079 0.000027412 0.000133805 19 1 0.000040334 0.000114240 0.000019072 20 1 0.000121702 -0.000059629 -0.000129732 21 1 0.000075563 0.000110550 -0.000387879 22 17 0.000089741 -0.000137758 -0.000316155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287292 RMS 0.000354867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057791 RMS 0.000228388 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 8 9 14 15 17 18 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 --- -0.02308 0.00136 0.00231 0.00275 0.00386 Eigenvalues --- 0.00729 0.00771 0.01724 0.02562 0.03227 Eigenvalues --- 0.03754 0.04075 0.04320 0.04365 0.04420 Eigenvalues --- 0.04457 0.04491 0.04756 0.04836 0.04942 Eigenvalues --- 0.05962 0.06202 0.06647 0.08790 0.09554 Eigenvalues --- 0.09854 0.11472 0.11595 0.11780 0.11993 Eigenvalues --- 0.12239 0.12448 0.13344 0.13542 0.14726 Eigenvalues --- 0.15076 0.15730 0.15915 0.17022 0.19326 Eigenvalues --- 0.20946 0.22742 0.25909 0.26861 0.27316 Eigenvalues --- 0.29641 0.30284 0.32419 0.32481 0.32741 Eigenvalues --- 0.32960 0.33019 0.33056 0.33408 0.33884 Eigenvalues --- 0.34040 0.34689 0.35147 0.37641 0.40125 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D11 D13 1 -0.62129 0.60586 0.22888 -0.13536 0.12988 R5 D23 A18 D24 D22 1 -0.11771 -0.09996 -0.09928 -0.09493 -0.09419 RFO step: Lambda0=5.968576679D-05 Lambda=-9.35187007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02690002 RMS(Int)= 0.00043330 Iteration 2 RMS(Cart)= 0.00059421 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06677 -0.00004 0.00000 -0.00015 -0.00015 2.06663 R2 2.06715 -0.00003 0.00000 -0.00012 -0.00012 2.06703 R3 2.87829 -0.00007 0.00000 -0.00093 -0.00093 2.87736 R4 2.06419 -0.00002 0.00000 -0.00008 -0.00008 2.06411 R5 2.71665 0.00069 0.00000 -0.00417 -0.00417 2.71248 R6 2.06895 0.00000 0.00000 -0.00027 -0.00027 2.06868 R7 2.29910 -0.00018 0.00000 0.00772 0.00773 2.30682 R8 2.83300 -0.00003 0.00000 -0.00181 -0.00181 2.83119 R9 2.04998 -0.00021 0.00000 -0.00080 -0.00080 2.04918 R10 4.25612 -0.00034 0.00000 0.03977 0.03977 4.29589 R11 2.05704 0.00000 0.00000 -0.00017 -0.00017 2.05687 R12 2.06957 0.00036 0.00000 0.00142 0.00142 2.07099 R13 2.06128 -0.00001 0.00000 -0.00011 -0.00011 2.06116 R14 2.85085 0.00106 0.00000 -0.01596 -0.01596 2.83489 R15 2.61121 -0.00028 0.00000 0.00031 0.00031 2.61152 R16 2.09882 0.00009 0.00000 -0.00038 -0.00038 2.09844 R17 2.90103 0.00010 0.00000 0.00037 0.00037 2.90140 R18 2.10888 -0.00019 0.00000 -0.00102 -0.00102 2.10786 R19 2.06813 0.00007 0.00000 0.00016 0.00016 2.06829 R20 2.07200 0.00005 0.00000 0.00002 0.00002 2.07203 R21 2.06770 0.00007 0.00000 0.00025 0.00025 2.06795 A1 1.88028 -0.00001 0.00000 -0.00047 -0.00047 1.87981 A2 1.94822 0.00007 0.00000 -0.00111 -0.00111 1.94711 A3 1.88649 -0.00001 0.00000 0.00014 0.00014 1.88663 A4 1.93895 -0.00005 0.00000 -0.00001 -0.00001 1.93894 A5 1.87553 0.00005 0.00000 0.00069 0.00069 1.87622 A6 1.93164 -0.00005 0.00000 0.00080 0.00080 1.93244 A7 2.04896 -0.00013 0.00000 0.00203 0.00203 2.05100 A8 1.95919 -0.00007 0.00000 0.00109 0.00112 1.96032 A9 1.86683 0.00034 0.00000 0.00484 0.00485 1.87168 A10 1.94855 0.00009 0.00000 0.00210 0.00205 1.95060 A11 1.81528 -0.00018 0.00000 -0.00674 -0.00675 1.80854 A12 1.79858 -0.00003 0.00000 -0.00487 -0.00487 1.79371 A13 2.08267 -0.00039 0.00000 0.00177 0.00175 2.08441 A14 2.02082 0.00019 0.00000 0.00298 0.00296 2.02378 A15 1.90950 0.00011 0.00000 0.00027 0.00028 1.90978 A16 2.00736 0.00005 0.00000 0.00190 0.00187 2.00923 A17 1.75707 0.00024 0.00000 -0.00198 -0.00198 1.75509 A18 1.58641 -0.00007 0.00000 -0.00972 -0.00972 1.57669 A19 1.95431 0.00002 0.00000 0.00062 0.00062 1.95493 A20 1.88761 -0.00021 0.00000 -0.00294 -0.00294 1.88466 A21 1.94390 0.00003 0.00000 0.00094 0.00094 1.94484 A22 1.88836 0.00011 0.00000 0.00066 0.00066 1.88902 A23 1.90637 0.00003 0.00000 0.00129 0.00128 1.90765 A24 1.88095 0.00003 0.00000 -0.00068 -0.00068 1.88027 A25 1.82081 0.00008 0.00000 0.00456 0.00456 1.82536 A26 1.95685 -0.00015 0.00000 -0.00077 -0.00078 1.95607 A27 1.98408 0.00030 0.00000 0.00086 0.00086 1.98494 A28 1.94116 0.00015 0.00000 0.00069 0.00069 1.94185 A29 1.87441 0.00014 0.00000 0.00267 0.00267 1.87708 A30 1.82279 0.00009 0.00000 0.00087 0.00087 1.82366 A31 1.87529 -0.00055 0.00000 -0.00441 -0.00441 1.87088 A32 1.93363 -0.00020 0.00000 -0.00270 -0.00270 1.93093 A33 1.94606 0.00005 0.00000 -0.00057 -0.00057 1.94549 A34 1.92402 0.00011 0.00000 0.00272 0.00272 1.92674 A35 1.88913 0.00003 0.00000 -0.00021 -0.00021 1.88892 A36 1.88087 0.00009 0.00000 0.00129 0.00129 1.88216 A37 1.88818 -0.00007 0.00000 -0.00046 -0.00046 1.88772 A38 3.24078 -0.00077 0.00000 -0.00902 -0.00904 3.23174 A39 3.12600 0.00103 0.00000 0.02320 0.02320 3.14920 D1 1.20244 0.00003 0.00000 0.02901 0.02900 1.23144 D2 -1.09042 0.00009 0.00000 0.02266 0.02267 -1.06775 D3 -3.05089 -0.00003 0.00000 0.02516 0.02515 -3.02574 D4 -0.89667 0.00003 0.00000 0.03036 0.03036 -0.86631 D5 3.09366 0.00009 0.00000 0.02401 0.02403 3.11768 D6 1.13319 -0.00003 0.00000 0.02651 0.02651 1.15970 D7 -2.97874 0.00003 0.00000 0.02898 0.02898 -2.94977 D8 1.01158 0.00009 0.00000 0.02263 0.02265 1.03423 D9 -0.94889 -0.00003 0.00000 0.02513 0.02513 -0.92376 D10 -3.08427 0.00002 0.00000 0.00888 0.00888 -3.07539 D11 0.68392 0.00024 0.00000 -0.00252 -0.00254 0.68139 D12 -1.07657 0.00017 0.00000 0.00764 0.00763 -1.06895 D13 -0.78656 -0.00011 0.00000 0.01474 0.01475 -0.77181 D14 2.98163 0.00011 0.00000 0.00333 0.00334 2.98497 D15 1.22113 0.00004 0.00000 0.01349 0.01350 1.23464 D16 1.14115 -0.00020 0.00000 0.00652 0.00651 1.14766 D17 -1.37384 0.00001 0.00000 -0.00489 -0.00490 -1.37875 D18 -3.13434 -0.00005 0.00000 0.00527 0.00526 -3.12908 D19 -1.57825 0.00007 0.00000 0.02762 0.02758 -1.55067 D20 0.59694 0.00030 0.00000 0.03541 0.03535 0.63229 D21 2.65448 0.00000 0.00000 0.02740 0.02751 2.68199 D22 3.03312 0.00010 0.00000 -0.00729 -0.00729 3.02582 D23 -1.17104 0.00011 0.00000 -0.00800 -0.00800 -1.17904 D24 0.89273 0.00003 0.00000 -0.01010 -0.01010 0.88263 D25 -0.73048 -0.00007 0.00000 0.00440 0.00440 -0.72607 D26 1.34856 -0.00006 0.00000 0.00369 0.00370 1.35225 D27 -2.87086 -0.00014 0.00000 0.00159 0.00159 -2.86926 D28 0.94598 -0.00001 0.00000 -0.00709 -0.00709 0.93889 D29 3.02501 -0.00000 0.00000 -0.00780 -0.00780 3.01721 D30 -1.19440 -0.00008 0.00000 -0.00990 -0.00990 -1.20430 D31 1.97302 0.00007 0.00000 0.01019 0.01019 1.98321 D32 -2.18002 0.00036 0.00000 0.01379 0.01379 -2.16623 D33 -0.06067 -0.00004 0.00000 0.00915 0.00915 -0.05152 D34 1.05378 -0.00006 0.00000 -0.01117 -0.01117 1.04260 D35 -3.12416 -0.00013 0.00000 -0.01367 -0.01367 -3.13782 D36 -1.02661 -0.00011 0.00000 -0.01280 -0.01280 -1.03941 D37 -3.05424 0.00005 0.00000 -0.00958 -0.00958 -3.06381 D38 -0.94898 -0.00002 0.00000 -0.01207 -0.01207 -0.96105 D39 1.14857 0.00000 0.00000 -0.01121 -0.01121 1.13736 D40 -1.10190 -0.00004 0.00000 -0.00939 -0.00939 -1.11130 D41 1.00335 -0.00011 0.00000 -0.01189 -0.01189 0.99146 D42 3.10090 -0.00009 0.00000 -0.01102 -0.01102 3.08988 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.103542 0.001800 NO RMS Displacement 0.026917 0.001200 NO Predicted change in Energy=-1.739450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346227 -0.197328 -0.093790 2 1 0 -0.466293 -0.121404 0.990556 3 1 0 0.706398 -0.413908 -0.297571 4 6 0 -0.789130 1.078770 -0.796517 5 6 0 0.033216 2.244139 -0.635334 6 6 0 -0.406258 3.544091 -1.236656 7 1 0 0.242651 4.368127 -0.945784 8 1 0 -0.364940 3.443569 -2.327175 9 1 0 -1.435174 3.781808 -0.963719 10 1 0 1.104093 2.073608 -0.639680 11 1 0 -1.847123 1.301805 -0.625420 12 1 0 -0.930640 -1.052380 -0.440805 13 1 0 -0.749612 0.862876 -1.997341 14 8 0 -0.732395 0.468654 -3.444673 15 6 0 0.549124 0.762630 -3.870219 16 1 0 1.120235 -0.151535 -4.137098 17 6 0 0.597101 1.707875 -5.079152 18 1 0 0.114681 2.661405 -4.842586 19 1 0 1.629142 1.912875 -5.387554 20 1 0 0.068332 1.266522 -5.929520 21 1 0 1.146546 1.237316 -3.056618 22 17 0 0.118774 2.810574 1.564591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093611 0.000000 3 H 1.093824 1.766361 0.000000 4 C 1.522634 2.176757 2.171091 0.000000 5 C 2.529428 2.913558 2.762692 1.435381 0.000000 6 C 3.912539 4.289513 4.217302 2.533401 1.498199 7 H 4.681458 4.940435 4.847999 3.450612 2.156749 8 H 4.271357 4.871000 4.488561 2.848705 2.111750 9 H 4.216172 4.471351 4.757532 2.784195 2.151379 10 H 2.749286 3.153071 2.542230 2.144433 1.084379 11 H 2.186943 2.558045 3.093804 1.094700 2.103275 12 H 1.092279 1.769500 1.762968 2.165261 3.440043 13 H 2.215910 3.158576 2.576695 1.220717 2.091835 14 O 3.438180 4.482213 3.571176 2.718123 3.410410 15 C 3.998073 5.043780 3.764676 3.367270 3.595206 16 H 4.301273 5.367570 3.870668 4.039654 4.379864 17 C 5.419732 6.427940 5.232344 4.545147 4.511437 18 H 5.562001 6.488998 5.519496 4.437598 4.228678 19 H 6.031498 7.014942 5.672151 5.255605 5.023973 20 H 6.030793 7.078108 5.911838 5.207515 5.383807 21 H 3.614544 4.563659 3.245399 2.979938 2.848826 22 Cl 3.466111 3.044390 3.769646 3.065659 2.273288 6 7 8 9 10 6 C 0.000000 7 H 1.088451 0.000000 8 H 1.095921 1.769807 0.000000 9 H 1.090722 1.777411 1.766018 0.000000 10 H 2.190858 2.469940 2.623450 3.077471 0.000000 11 H 2.734510 3.724529 3.111268 2.536644 3.050501 12 H 4.694241 5.568978 4.908356 4.888493 3.735169 13 H 2.808104 3.791721 2.629970 3.171520 2.597179 14 O 3.800002 4.732975 3.199054 4.198336 3.717062 15 C 3.947775 4.652510 3.225513 4.636876 3.530302 16 H 4.939675 5.601962 4.290261 5.663182 4.145292 17 C 4.375293 4.928215 3.392865 5.036678 4.483270 18 H 3.748765 4.256094 2.677519 4.324692 4.357620 19 H 4.902415 5.261173 3.960468 5.696776 4.779520 20 H 5.237894 5.872646 4.231330 5.765967 5.450376 21 H 3.323352 3.882605 2.772044 4.185683 2.557884 22 Cl 2.942905 2.956907 3.972468 3.122563 2.524438 11 12 13 14 15 11 H 0.000000 12 H 2.533024 0.000000 13 H 1.810899 2.474627 0.000000 14 O 3.144034 3.372843 1.500159 0.000000 15 C 4.069573 4.152690 2.281323 1.381955 0.000000 16 H 4.821752 4.322059 3.017270 2.072758 1.110446 17 C 5.096553 5.609568 3.467739 2.444329 1.535353 18 H 4.845789 5.853253 3.475217 2.734932 2.177059 19 H 5.927541 6.309956 4.272530 3.381924 2.189020 20 H 5.639476 6.041626 4.036582 2.729876 2.173889 21 H 3.857063 4.049677 2.204016 2.066844 1.115431 22 Cl 3.307156 4.477197 4.151504 5.594802 5.823781 16 17 18 19 20 16 H 0.000000 17 C 2.149078 0.000000 18 H 3.069443 1.094492 0.000000 19 H 2.466660 1.096469 1.775071 0.000000 20 H 2.515981 1.094310 1.768975 1.774155 0.000000 21 H 1.759840 2.148012 2.506482 2.474377 3.068707 22 Cl 6.502789 6.751597 6.408914 7.170732 7.651689 21 22 21 H 0.000000 22 Cl 4.988690 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 -0.774893 2.157945 -0.124404 2 1 0 -1.849770 2.357139 -0.093628 3 1 0 -0.468618 2.146534 -1.174413 4 6 0 -0.429614 0.843099 0.561436 5 6 0 -0.826392 -0.370775 -0.093847 6 6 0 -0.584943 -1.685445 0.582869 7 1 0 -1.033200 -2.513594 0.037012 8 1 0 0.497721 -1.849654 0.626657 9 1 0 -0.962078 -1.682068 1.606310 10 1 0 -0.723494 -0.382887 -1.173265 11 1 0 -0.706105 0.841587 1.620643 12 1 0 -0.261265 2.992246 0.358504 13 1 0 0.787927 0.764121 0.600239 14 8 0 2.286506 0.802372 0.657476 15 6 0 2.695054 0.212517 -0.523608 16 1 0 3.207085 0.933746 -1.194981 17 6 0 3.637409 -0.982987 -0.323492 18 1 0 3.149844 -1.763476 0.268985 19 1 0 3.940962 -1.419591 -1.282386 20 1 0 4.540381 -0.671569 0.210525 21 1 0 1.823203 -0.150613 -1.117070 22 17 0 -3.090256 -0.415707 -0.295686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4768033 0.6415115 0.5492343 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 446.3297971346 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 : 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001270 -0.000175 0.000261 Ang= -0.15 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1139 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1316 244. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720165776 A.U. after 11 cycles NFock= 11 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 0.000079849 0.000007945 -0.000011806 2 1 0.000013637 0.000008263 -0.000023112 3 1 -0.000015639 0.000004366 0.000008093 4 6 0.000110008 0.000166518 0.000331748 5 6 -0.000138419 -0.000034805 0.000146786 6 6 0.000076538 -0.000052101 -0.000018337 7 1 -0.000003264 -0.000003005 -0.000003920 8 1 0.000007909 -0.000007306 -0.000018212 9 1 -0.000011845 -0.000011070 -0.000039295 10 1 -0.000016658 -0.000009604 -0.000081104 11 1 -0.000021565 -0.000040820 -0.000109619 12 1 -0.000025140 -0.000020984 0.000011540 13 1 0.000023884 -0.000081043 -0.000360044 14 8 -0.000001278 0.000009558 0.000008823 15 6 0.000014123 -0.000037457 0.000152274 16 1 -0.000048412 0.000018549 -0.000058765 17 6 -0.000073484 0.000027609 -0.000004710 18 1 -0.000021578 -0.000026383 -0.000041638 19 1 -0.000001160 0.000038287 0.000040574 20 1 0.000027656 0.000016384 -0.000000651 21 1 0.000019091 0.000038115 0.000041820 22 17 0.000005748 -0.000011015 0.000029556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360044 RMS 0.000079648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322106 RMS 0.000064859 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 8 9 14 15 17 18 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 --- -0.02348 0.00130 0.00183 0.00263 0.00411 Eigenvalues --- 0.00728 0.00805 0.01832 0.02554 0.03230 Eigenvalues --- 0.03749 0.04076 0.04322 0.04365 0.04419 Eigenvalues --- 0.04458 0.04490 0.04768 0.04836 0.04949 Eigenvalues --- 0.05960 0.06200 0.06680 0.08811 0.09561 Eigenvalues --- 0.09854 0.11470 0.11595 0.11784 0.11993 Eigenvalues --- 0.12239 0.12445 0.13354 0.13542 0.14765 Eigenvalues --- 0.15087 0.15729 0.15944 0.17029 0.19327 Eigenvalues --- 0.21260 0.22759 0.25921 0.26889 0.27325 Eigenvalues --- 0.29642 0.30290 0.32419 0.32481 0.32741 Eigenvalues --- 0.32960 0.33027 0.33057 0.33409 0.33884 Eigenvalues --- 0.34041 0.34689 0.35148 0.37641 0.40131 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 0.61557 -0.60815 -0.23207 -0.13686 0.12722 R5 A18 D23 D24 D22 1 0.11806 0.09946 0.09860 0.09399 0.09237 RFO step: Lambda0=9.607674191D-07 Lambda=-8.33159340D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402605 RMS(Int)= 0.00006602 Iteration 2 RMS(Cart)= 0.00011021 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06663 -0.00002 0.00000 -0.00006 -0.00006 2.06656 R2 2.06703 -0.00002 0.00000 -0.00003 -0.00003 2.06700 R3 2.87736 -0.00000 0.00000 0.00003 0.00003 2.87739 R4 2.06411 0.00003 0.00000 0.00007 0.00007 2.06418 R5 2.71248 -0.00012 0.00000 0.00062 0.00062 2.71310 R6 2.06868 -0.00000 0.00000 0.00003 0.00003 2.06871 R7 2.30682 0.00022 0.00000 0.00035 0.00035 2.30717 R8 2.83119 -0.00005 0.00000 0.00026 0.00026 2.83144 R9 2.04918 -0.00001 0.00000 0.00001 0.00001 2.04919 R10 4.29589 0.00003 0.00000 -0.00589 -0.00589 4.29000 R11 2.05687 -0.00000 0.00000 0.00004 0.00004 2.05691 R12 2.07099 0.00002 0.00000 -0.00013 -0.00013 2.07086 R13 2.06116 -0.00001 0.00000 0.00001 0.00001 2.06118 R14 2.83489 -0.00015 0.00000 0.00127 0.00127 2.83616 R15 2.61152 -0.00012 0.00000 -0.00047 -0.00047 2.61105 R16 2.09844 -0.00002 0.00000 -0.00009 -0.00009 2.09835 R17 2.90140 0.00003 0.00000 0.00029 0.00029 2.90169 R18 2.10786 0.00005 0.00000 0.00024 0.00024 2.10810 R19 2.06829 -0.00003 0.00000 -0.00003 -0.00003 2.06826 R20 2.07203 -0.00001 0.00000 0.00001 0.00001 2.07204 R21 2.06795 -0.00002 0.00000 -0.00008 -0.00008 2.06787 A1 1.87981 -0.00000 0.00000 -0.00015 -0.00015 1.87966 A2 1.94711 -0.00002 0.00000 -0.00000 -0.00000 1.94710 A3 1.88663 0.00000 0.00000 -0.00013 -0.00013 1.88651 A4 1.93894 0.00001 0.00000 -0.00004 -0.00004 1.93890 A5 1.87622 0.00001 0.00000 0.00019 0.00019 1.87641 A6 1.93244 0.00001 0.00000 0.00013 0.00013 1.93257 A7 2.05100 -0.00010 0.00000 -0.00060 -0.00060 2.05040 A8 1.96032 0.00000 0.00000 -0.00017 -0.00017 1.96014 A9 1.87168 0.00011 0.00000 -0.00004 -0.00004 1.87164 A10 1.95060 0.00010 0.00000 0.00008 0.00008 1.95067 A11 1.80854 -0.00005 0.00000 0.00170 0.00170 1.81023 A12 1.79371 -0.00008 0.00000 -0.00084 -0.00084 1.79287 A13 2.08441 0.00006 0.00000 0.00000 0.00000 2.08442 A14 2.02378 -0.00003 0.00000 -0.00084 -0.00085 2.02293 A15 1.90978 -0.00002 0.00000 0.00002 0.00002 1.90980 A16 2.00923 -0.00007 0.00000 -0.00077 -0.00077 2.00846 A17 1.75509 0.00005 0.00000 0.00094 0.00094 1.75603 A18 1.57669 0.00002 0.00000 0.00172 0.00172 1.57841 A19 1.95493 -0.00000 0.00000 -0.00014 -0.00014 1.95479 A20 1.88466 -0.00002 0.00000 0.00046 0.00046 1.88513 A21 1.94484 0.00003 0.00000 0.00015 0.00015 1.94499 A22 1.88902 0.00000 0.00000 -0.00020 -0.00020 1.88882 A23 1.90765 0.00000 0.00000 -0.00004 -0.00004 1.90762 A24 1.88027 -0.00001 0.00000 -0.00024 -0.00024 1.88003 A25 1.82536 -0.00032 0.00000 -0.00135 -0.00135 1.82401 A26 1.95607 0.00005 0.00000 0.00008 0.00008 1.95615 A27 1.98494 -0.00010 0.00000 0.00007 0.00007 1.98500 A28 1.94185 0.00001 0.00000 0.00006 0.00006 1.94191 A29 1.87708 0.00000 0.00000 -0.00038 -0.00038 1.87670 A30 1.82366 0.00003 0.00000 0.00008 0.00008 1.82374 A31 1.87088 0.00002 0.00000 0.00009 0.00009 1.87096 A32 1.93093 0.00003 0.00000 0.00024 0.00024 1.93117 A33 1.94549 -0.00003 0.00000 -0.00004 -0.00004 1.94545 A34 1.92674 0.00002 0.00000 0.00015 0.00015 1.92688 A35 1.88892 -0.00001 0.00000 -0.00015 -0.00015 1.88877 A36 1.88216 -0.00003 0.00000 -0.00031 -0.00031 1.88185 A37 1.88772 0.00001 0.00000 0.00009 0.00009 1.88781 A38 3.23174 -0.00024 0.00000 -0.00061 -0.00061 3.23113 A39 3.14920 0.00004 0.00000 0.00170 0.00170 3.15090 D1 1.23144 0.00003 0.00000 0.00580 0.00580 1.23724 D2 -1.06775 -0.00004 0.00000 0.00647 0.00647 -1.06128 D3 -3.02574 -0.00001 0.00000 0.00758 0.00758 -3.01815 D4 -0.86631 0.00003 0.00000 0.00602 0.00602 -0.86029 D5 3.11768 -0.00003 0.00000 0.00669 0.00669 3.12437 D6 1.15970 -0.00000 0.00000 0.00780 0.00780 1.16750 D7 -2.94977 0.00002 0.00000 0.00573 0.00573 -2.94404 D8 1.03423 -0.00005 0.00000 0.00640 0.00640 1.04063 D9 -0.92376 -0.00002 0.00000 0.00751 0.00751 -0.91625 D10 -3.07539 -0.00007 0.00000 -0.00008 -0.00008 -3.07547 D11 0.68139 0.00001 0.00000 0.00287 0.00287 0.68425 D12 -1.06895 0.00002 0.00000 0.00118 0.00118 -1.06777 D13 -0.77181 -0.00005 0.00000 -0.00086 -0.00086 -0.77267 D14 2.98497 0.00003 0.00000 0.00209 0.00208 2.98705 D15 1.23464 0.00004 0.00000 0.00040 0.00040 1.23503 D16 1.14766 -0.00012 0.00000 -0.00092 -0.00092 1.14674 D17 -1.37875 -0.00004 0.00000 0.00202 0.00202 -1.37672 D18 -3.12908 -0.00004 0.00000 0.00033 0.00033 -3.12875 D19 -1.55067 -0.00005 0.00000 -0.02052 -0.02052 -1.57119 D20 0.63229 -0.00011 0.00000 -0.01987 -0.01987 0.61242 D21 2.68199 -0.00010 0.00000 -0.01984 -0.01984 2.66215 D22 3.02582 0.00004 0.00000 0.00105 0.00105 3.02687 D23 -1.17904 0.00003 0.00000 0.00101 0.00101 -1.17803 D24 0.88263 0.00002 0.00000 0.00109 0.00109 0.88372 D25 -0.72607 -0.00003 0.00000 -0.00190 -0.00190 -0.72797 D26 1.35225 -0.00004 0.00000 -0.00194 -0.00194 1.35031 D27 -2.86926 -0.00005 0.00000 -0.00186 -0.00186 -2.87112 D28 0.93889 0.00000 0.00000 0.00031 0.00031 0.93921 D29 3.01721 -0.00002 0.00000 0.00028 0.00028 3.01749 D30 -1.20430 -0.00003 0.00000 0.00036 0.00036 -1.20394 D31 1.98321 0.00006 0.00000 0.01027 0.01027 1.99348 D32 -2.16623 0.00003 0.00000 0.00988 0.00988 -2.15636 D33 -0.05152 -0.00001 0.00000 0.01008 0.01008 -0.04144 D34 1.04260 -0.00003 0.00000 -0.00366 -0.00366 1.03895 D35 -3.13782 -0.00004 0.00000 -0.00371 -0.00371 -3.14153 D36 -1.03941 -0.00003 0.00000 -0.00352 -0.00352 -1.04293 D37 -3.06381 -0.00003 0.00000 -0.00379 -0.00379 -3.06761 D38 -0.96105 -0.00004 0.00000 -0.00384 -0.00384 -0.96490 D39 1.13736 -0.00003 0.00000 -0.00366 -0.00366 1.13370 D40 -1.11130 0.00001 0.00000 -0.00384 -0.00384 -1.11514 D41 0.99146 -0.00000 0.00000 -0.00389 -0.00389 0.98757 D42 3.08988 0.00000 0.00000 -0.00371 -0.00371 3.08617 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050185 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-3.694094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352829 -0.197808 -0.085545 2 1 0 -0.485145 -0.118504 0.997098 3 1 0 0.702127 -0.414572 -0.276590 4 6 0 -0.788083 1.075960 -0.797253 5 6 0 0.036781 2.239923 -0.635852 6 6 0 -0.394902 3.538511 -1.246038 7 1 0 0.255190 4.361703 -0.955342 8 1 0 -0.347790 3.433048 -2.335786 9 1 0 -1.424545 3.781141 -0.980229 10 1 0 1.107078 2.065713 -0.635253 11 1 0 -1.846474 1.302588 -0.633386 12 1 0 -0.933077 -1.054213 -0.436312 13 1 0 -0.743327 0.853444 -1.996873 14 8 0 -0.722628 0.452447 -3.442998 15 6 0 0.553508 0.765029 -3.870644 16 1 0 1.135586 -0.140230 -4.143902 17 6 0 0.585839 1.716662 -5.075274 18 1 0 0.088580 2.661394 -4.834246 19 1 0 1.614353 1.939431 -5.383157 20 1 0 0.063575 1.271188 -5.927456 21 1 0 1.147234 1.243427 -3.056341 22 17 0 0.111451 2.813807 1.559315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093578 0.000000 3 H 1.093808 1.766225 0.000000 4 C 1.522649 2.176743 2.171060 0.000000 5 C 2.529261 2.915666 2.760090 1.435708 0.000000 6 C 3.912620 4.291103 4.215468 2.533803 1.498336 7 H 4.681385 4.942911 4.844921 3.451016 2.156786 8 H 4.271618 4.872422 4.488518 2.849000 2.112159 9 H 4.216760 4.472083 4.756243 2.785061 2.151609 10 H 2.749006 3.157617 2.538590 2.144176 1.084383 11 H 2.186846 2.555621 3.093753 1.094716 2.103628 12 H 1.092317 1.769424 1.763106 2.165397 3.439734 13 H 2.216031 3.158354 2.580034 1.220903 2.093626 14 O 3.439777 4.482949 3.578797 2.719010 3.413478 15 C 4.009423 5.055130 3.785601 3.367830 3.592520 16 H 4.323072 5.390466 3.901186 4.047182 4.379374 17 C 5.426203 6.433392 5.251956 4.538680 4.503746 18 H 5.560578 6.485488 5.532651 4.424867 4.219814 19 H 6.041712 7.025001 5.696535 5.248599 5.011580 20 H 6.038150 7.083910 5.931426 5.204077 5.379613 21 H 3.626702 4.577104 3.267123 2.979425 2.843391 22 Cl 3.462794 3.044743 3.760568 3.063117 2.270171 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 H 1.095852 1.769636 0.000000 9 H 1.090728 1.777408 1.765815 0.000000 10 H 2.190466 2.469765 2.622606 3.077469 0.000000 11 H 2.735280 3.725430 3.111764 2.538020 3.050547 12 H 4.694508 5.568978 4.907756 4.890607 3.733062 13 H 2.809758 3.793376 2.631666 3.173174 2.597616 14 O 3.802345 4.735698 3.201624 4.199776 3.719393 15 C 3.934494 4.639401 3.207250 4.622134 3.530719 16 H 4.926779 5.586539 4.270598 5.651571 4.144590 17 C 4.352474 4.907077 3.364882 5.007305 4.484118 18 H 3.725362 4.238479 2.651069 4.289152 4.361619 19 H 4.869283 5.226879 3.920123 5.657965 4.776596 20 H 5.221746 5.857467 4.212239 5.743642 5.452301 21 H 3.304964 3.864399 2.747496 4.167046 2.557232 22 Cl 2.941360 2.956373 3.970664 3.121586 2.523300 11 12 13 14 15 11 H 0.000000 12 H 2.535280 0.000000 13 H 1.810458 2.471945 0.000000 14 O 3.143196 3.369640 1.500834 0.000000 15 C 4.065553 4.161035 2.280486 1.381706 0.000000 16 H 4.826814 4.342920 3.021165 2.072558 1.110396 17 C 5.081138 5.612915 3.462424 2.444310 1.535507 18 H 4.820581 5.847336 3.465752 2.733693 2.177357 19 H 5.911279 6.318432 4.266725 3.381837 2.189134 20 H 5.628183 6.045946 4.034239 2.731480 2.174099 21 H 3.851817 4.058496 2.201995 2.066770 1.115556 22 Cl 3.305327 4.476064 4.149716 5.594179 5.820426 16 17 18 19 20 16 H 0.000000 17 C 2.148889 0.000000 18 H 3.069510 1.094476 0.000000 19 H 2.467785 1.096476 1.774970 0.000000 20 H 2.514433 1.094268 1.768731 1.774183 0.000000 21 H 1.759953 2.148303 2.508451 2.473196 3.068940 22 Cl 6.503989 6.741404 6.395418 7.156896 7.644194 21 22 21 H 0.000000 22 Cl 4.984297 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 -0.785722 2.159781 -0.124127 2 1 0 -1.860593 2.356637 -0.081547 3 1 0 -0.491123 2.149091 -1.177462 4 6 0 -0.430113 0.845551 0.557635 5 6 0 -0.825431 -0.369033 -0.097932 6 6 0 -0.573987 -1.684107 0.574650 7 1 0 -1.020946 -2.513180 0.029092 8 1 0 0.509546 -1.843464 0.612775 9 1 0 -0.945923 -1.685057 1.600004 10 1 0 -0.725957 -0.378613 -1.177700 11 1 0 -0.700979 0.841050 1.618303 12 1 0 -0.268742 2.995234 0.353268 13 1 0 0.788197 0.773317 0.590915 14 8 0 2.287389 0.818994 0.644212 15 6 0 2.694124 0.209476 -0.527183 16 1 0 3.210530 0.917816 -1.208770 17 6 0 3.630701 -0.987444 -0.308123 18 1 0 3.140463 -1.755101 0.298711 19 1 0 3.929993 -1.442210 -1.259897 20 1 0 4.536311 -0.671760 0.218789 21 1 0 1.821027 -0.158352 -1.116140 22 17 0 -3.086962 -0.422512 -0.288445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4754124 0.6432161 0.5495829 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 446.4934054104 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001592 -0.000294 -0.000721 Ang= 0.20 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= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1292 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1473 730. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720168347 A.U. after 9 cycles NFock= 9 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 0.000039447 -0.000019112 0.000005074 2 1 0.000035727 0.000005572 -0.000000024 3 1 -0.000008240 -0.000015161 -0.000021501 4 6 0.000029157 0.000010177 -0.000007723 5 6 -0.000066576 0.000010252 0.000099186 6 6 0.000013589 -0.000007225 -0.000014445 7 1 -0.000013081 -0.000000296 0.000003512 8 1 0.000008727 -0.000032705 -0.000015648 9 1 -0.000012605 -0.000009041 -0.000008486 10 1 0.000004073 -0.000009000 -0.000031540 11 1 -0.000012607 -0.000024963 -0.000042456 12 1 -0.000022271 -0.000008623 0.000013908 13 1 0.000013717 0.000016300 0.000002919 14 8 -0.000145551 0.000028693 -0.000002411 15 6 0.000079185 0.000077112 0.000044604 16 1 -0.000011129 -0.000010724 -0.000025586 17 6 0.000054419 -0.000011425 0.000024097 18 1 -0.000018529 -0.000020180 -0.000009900 19 1 -0.000002074 0.000024389 0.000017680 20 1 0.000017267 0.000000863 -0.000008513 21 1 0.000015282 -0.000001770 0.000001149 22 17 0.000002071 -0.000003136 -0.000023896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145551 RMS 0.000032655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275382 RMS 0.000046718 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 8 9 14 15 17 18 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 --- -0.02318 0.00153 0.00244 0.00305 0.00442 Eigenvalues --- 0.00706 0.00816 0.01807 0.02545 0.03219 Eigenvalues --- 0.03748 0.04075 0.04325 0.04364 0.04418 Eigenvalues --- 0.04459 0.04490 0.04778 0.04850 0.04956 Eigenvalues --- 0.05959 0.06204 0.06692 0.08826 0.09563 Eigenvalues --- 0.09855 0.11472 0.11595 0.11782 0.11993 Eigenvalues --- 0.12240 0.12446 0.13348 0.13545 0.14782 Eigenvalues --- 0.15093 0.15730 0.15949 0.17036 0.19333 Eigenvalues --- 0.21628 0.22821 0.25943 0.26909 0.27329 Eigenvalues --- 0.29647 0.30295 0.32419 0.32482 0.32741 Eigenvalues --- 0.32961 0.33036 0.33059 0.33410 0.33885 Eigenvalues --- 0.34041 0.34689 0.35151 0.37674 0.40126 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 -0.61215 0.60879 0.23331 0.13974 -0.12335 R5 A18 D23 D24 D22 1 -0.11820 -0.09930 -0.09744 -0.09274 -0.09128 RFO step: Lambda0=4.800461591D-11 Lambda=-2.32296683D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373745 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00001365 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 2.06656 -0.00000 0.00000 0.00003 0.00003 2.06659 R2 2.06700 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R3 2.87739 0.00004 0.00000 0.00004 0.00004 2.87743 R4 2.06418 0.00001 0.00000 0.00003 0.00003 2.06421 R5 2.71310 -0.00005 0.00000 -0.00001 -0.00001 2.71308 R6 2.06871 0.00000 0.00000 0.00002 0.00002 2.06873 R7 2.30717 -0.00006 0.00000 0.00014 0.00014 2.30731 R8 2.83144 -0.00002 0.00000 0.00001 0.00001 2.83146 R9 2.04919 0.00001 0.00000 0.00003 0.00003 2.04922 R10 4.29000 -0.00002 0.00000 -0.00077 -0.00077 4.28923 R11 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R12 2.07086 0.00002 0.00000 -0.00004 -0.00004 2.07082 R13 2.06118 0.00000 0.00000 0.00002 0.00002 2.06119 R14 2.83616 -0.00005 0.00000 -0.00068 -0.00068 2.83548 R15 2.61105 0.00010 0.00000 0.00027 0.00027 2.61132 R16 2.09835 0.00001 0.00000 0.00003 0.00003 2.09838 R17 2.90169 -0.00003 0.00000 -0.00013 -0.00013 2.90155 R18 2.10810 0.00001 0.00000 -0.00012 -0.00012 2.10797 R19 2.06826 -0.00001 0.00000 -0.00003 -0.00003 2.06823 R20 2.07204 -0.00001 0.00000 -0.00002 -0.00002 2.07202 R21 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06787 A1 1.87966 -0.00001 0.00000 -0.00003 -0.00003 1.87963 A2 1.94710 0.00000 0.00000 0.00008 0.00008 1.94718 A3 1.88651 -0.00000 0.00000 -0.00005 -0.00005 1.88646 A4 1.93890 -0.00000 0.00000 -0.00002 -0.00002 1.93887 A5 1.87641 -0.00000 0.00000 -0.00001 -0.00001 1.87640 A6 1.93257 0.00000 0.00000 0.00003 0.00003 1.93259 A7 2.05040 0.00003 0.00000 -0.00001 -0.00001 2.05039 A8 1.96014 -0.00001 0.00000 0.00021 0.00021 1.96035 A9 1.87164 0.00007 0.00000 0.00048 0.00048 1.87212 A10 1.95067 0.00001 0.00000 -0.00004 -0.00004 1.95063 A11 1.81023 -0.00011 0.00000 -0.00027 -0.00027 1.80997 A12 1.79287 -0.00000 0.00000 -0.00045 -0.00045 1.79242 A13 2.08442 -0.00007 0.00000 -0.00021 -0.00021 2.08421 A14 2.02293 0.00002 0.00000 -0.00004 -0.00004 2.02289 A15 1.90980 0.00004 0.00000 0.00023 0.00023 1.91003 A16 2.00846 0.00002 0.00000 -0.00008 -0.00008 2.00838 A17 1.75603 0.00003 0.00000 0.00017 0.00017 1.75619 A18 1.57841 -0.00001 0.00000 0.00017 0.00017 1.57858 A19 1.95479 0.00002 0.00000 0.00010 0.00010 1.95489 A20 1.88513 -0.00005 0.00000 -0.00029 -0.00029 1.88484 A21 1.94499 0.00001 0.00000 0.00002 0.00002 1.94500 A22 1.88882 0.00002 0.00000 0.00016 0.00016 1.88897 A23 1.90762 -0.00000 0.00000 -0.00001 -0.00001 1.90761 A24 1.88003 0.00001 0.00000 0.00002 0.00002 1.88005 A25 1.82401 -0.00028 0.00000 -0.00084 -0.00084 1.82317 A26 1.95615 -0.00002 0.00000 -0.00003 -0.00003 1.95611 A27 1.98500 0.00007 0.00000 0.00005 0.00005 1.98506 A28 1.94191 -0.00003 0.00000 -0.00004 -0.00004 1.94187 A29 1.87670 -0.00003 0.00000 -0.00017 -0.00017 1.87654 A30 1.82374 0.00001 0.00000 0.00006 0.00006 1.82380 A31 1.87096 -0.00001 0.00000 0.00013 0.00013 1.87110 A32 1.93117 -0.00000 0.00000 0.00007 0.00007 1.93124 A33 1.94545 0.00000 0.00000 -0.00003 -0.00003 1.94542 A34 1.92688 0.00000 0.00000 0.00003 0.00003 1.92691 A35 1.88877 0.00000 0.00000 0.00003 0.00003 1.88880 A36 1.88185 -0.00001 0.00000 -0.00010 -0.00010 1.88175 A37 1.88781 -0.00000 0.00000 0.00000 0.00000 1.88781 A38 3.23113 -0.00019 0.00000 -0.00083 -0.00083 3.23029 A39 3.15090 -0.00013 0.00000 -0.00089 -0.00089 3.15002 D1 1.23724 0.00001 0.00000 -0.00310 -0.00310 1.23413 D2 -1.06128 -0.00002 0.00000 -0.00326 -0.00326 -1.06454 D3 -3.01815 -0.00006 0.00000 -0.00310 -0.00310 -3.02125 D4 -0.86029 0.00002 0.00000 -0.00310 -0.00310 -0.86340 D5 3.12437 -0.00002 0.00000 -0.00326 -0.00326 3.12112 D6 1.16750 -0.00005 0.00000 -0.00310 -0.00310 1.16440 D7 -2.94404 0.00002 0.00000 -0.00310 -0.00310 -2.94714 D8 1.04063 -0.00002 0.00000 -0.00325 -0.00325 1.03738 D9 -0.91625 -0.00005 0.00000 -0.00309 -0.00309 -0.91934 D10 -3.07547 -0.00004 0.00000 -0.00200 -0.00200 -3.07747 D11 0.68425 0.00001 0.00000 -0.00143 -0.00143 0.68282 D12 -1.06777 -0.00001 0.00000 -0.00174 -0.00174 -1.06951 D13 -0.77267 -0.00001 0.00000 -0.00174 -0.00174 -0.77441 D14 2.98705 0.00003 0.00000 -0.00117 -0.00117 2.98589 D15 1.23503 0.00001 0.00000 -0.00148 -0.00148 1.23355 D16 1.14674 -0.00007 0.00000 -0.00241 -0.00241 1.14433 D17 -1.37672 -0.00002 0.00000 -0.00184 -0.00184 -1.37856 D18 -3.12875 -0.00004 0.00000 -0.00215 -0.00215 -3.13089 D19 -1.57119 0.00006 0.00000 0.00607 0.00607 -1.56513 D20 0.61242 0.00005 0.00000 0.00597 0.00597 0.61839 D21 2.66215 -0.00000 0.00000 0.00556 0.00556 2.66771 D22 3.02687 0.00003 0.00000 0.00121 0.00121 3.02808 D23 -1.17803 0.00003 0.00000 0.00128 0.00128 -1.17675 D24 0.88372 0.00001 0.00000 0.00114 0.00114 0.88486 D25 -0.72797 -0.00002 0.00000 0.00066 0.00066 -0.72731 D26 1.35031 -0.00002 0.00000 0.00073 0.00073 1.35105 D27 -2.87112 -0.00003 0.00000 0.00059 0.00059 -2.87053 D28 0.93921 -0.00001 0.00000 0.00091 0.00091 0.94012 D29 3.01749 -0.00001 0.00000 0.00098 0.00098 3.01847 D30 -1.20394 -0.00002 0.00000 0.00084 0.00084 -1.20311 D31 1.99348 -0.00000 0.00000 -0.00486 -0.00486 1.98863 D32 -2.15636 -0.00001 0.00000 -0.00506 -0.00506 -2.16142 D33 -0.04144 0.00001 0.00000 -0.00488 -0.00488 -0.04632 D34 1.03895 -0.00002 0.00000 -0.00038 -0.00038 1.03857 D35 -3.14153 -0.00001 0.00000 -0.00032 -0.00032 3.14133 D36 -1.04293 -0.00001 0.00000 -0.00032 -0.00032 -1.04325 D37 -3.06761 -0.00001 0.00000 -0.00051 -0.00051 -3.06812 D38 -0.96490 -0.00001 0.00000 -0.00046 -0.00046 -0.96535 D39 1.13370 -0.00001 0.00000 -0.00045 -0.00045 1.13325 D40 -1.11514 -0.00002 0.00000 -0.00046 -0.00046 -1.11560 D41 0.98757 -0.00002 0.00000 -0.00040 -0.00040 0.98717 D42 3.08617 -0.00001 0.00000 -0.00040 -0.00040 3.08577 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.013952 0.001800 NO RMS Displacement 0.003738 0.001200 NO Predicted change in Energy=-1.161460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350650 -0.198367 -0.087520 2 1 0 -0.477762 -0.119471 0.995792 3 1 0 0.703226 -0.415810 -0.283644 4 6 0 -0.788328 1.076022 -0.796674 5 6 0 0.036056 2.240351 -0.635525 6 6 0 -0.396814 3.538686 -1.245428 7 1 0 0.253549 4.362142 -0.956094 8 1 0 -0.351401 3.432570 -2.335165 9 1 0 -1.426100 3.781213 -0.978114 10 1 0 1.106457 2.066679 -0.636045 11 1 0 -1.846555 1.301791 -0.630517 12 1 0 -0.933170 -1.054236 -0.435867 13 1 0 -0.746155 0.855611 -1.996852 14 8 0 -0.727096 0.458272 -3.443634 15 6 0 0.551019 0.766188 -3.869221 16 1 0 1.130816 -0.141378 -4.139736 17 6 0 0.588867 1.715386 -5.075518 18 1 0 0.093689 2.661965 -4.837545 19 1 0 1.618727 1.934638 -5.381375 20 1 0 0.067351 1.269792 -5.928096 21 1 0 1.144477 1.244114 -3.054535 22 17 0 0.112299 2.813933 1.559244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093594 0.000000 3 H 1.093801 1.766212 0.000000 4 C 1.522671 2.176830 2.171058 0.000000 5 C 2.529267 2.914441 2.761182 1.435702 0.000000 6 C 3.912600 4.290890 4.215821 2.533649 1.498343 7 H 4.681636 4.942624 4.845949 3.451016 2.156865 8 H 4.270317 4.871164 4.486759 2.848014 2.111939 9 H 4.217440 4.473364 4.757238 2.785271 2.151633 10 H 2.748540 3.154662 2.539593 2.144158 1.084398 11 H 2.187018 2.557042 3.093841 1.094725 2.103602 12 H 1.092332 1.769415 1.763109 2.165447 3.439995 13 H 2.216493 3.158915 2.579205 1.220978 2.093459 14 O 3.440405 4.483800 3.577063 2.718780 3.412284 15 C 4.005575 5.050855 3.778445 3.366065 3.590979 16 H 4.314909 5.381603 3.889420 4.042429 4.376142 17 C 5.424506 6.431579 5.245677 4.540260 4.504967 18 H 5.562524 6.487740 5.530122 4.429651 4.223512 19 H 6.037636 7.020177 5.687671 5.248868 5.012125 20 H 6.036766 7.082897 5.924983 5.205884 5.380917 21 H 3.622062 4.571233 3.260044 2.976899 2.841248 22 Cl 3.464116 3.044751 3.765192 3.062975 2.269762 6 7 8 9 10 6 C 0.000000 7 H 1.088470 0.000000 8 H 1.095833 1.769719 0.000000 9 H 1.090737 1.777409 1.765819 0.000000 10 H 2.190428 2.469622 2.622597 3.077415 0.000000 11 H 2.735610 3.725880 3.111515 2.538728 3.050469 12 H 4.694465 5.569209 4.906855 4.890663 3.733666 13 H 2.808125 3.791878 2.628879 3.171639 2.598202 14 O 3.798703 4.731778 3.196295 4.196347 3.719065 15 C 3.933119 4.637422 3.205821 4.621458 3.528912 16 H 4.924788 5.584520 4.269256 5.649813 4.141492 17 C 4.354949 4.907893 3.367843 5.011632 4.483328 18 H 3.729951 4.240497 2.655907 4.296240 4.362645 19 H 4.872518 5.228728 3.924870 5.662996 4.774726 20 H 5.224051 5.858166 4.214513 5.748039 5.451658 21 H 3.303559 3.862552 2.746722 4.166084 2.554829 22 Cl 2.941198 2.956997 3.970409 3.120975 2.523100 11 12 13 14 15 11 H 0.000000 12 H 2.534369 0.000000 13 H 1.810201 2.473695 0.000000 14 O 3.142982 3.372953 1.500473 0.000000 15 C 4.065025 4.159889 2.279566 1.381851 0.000000 16 H 4.823078 4.337279 3.018105 2.072673 1.110413 17 C 5.085309 5.613713 3.464056 2.444410 1.535436 18 H 4.828426 5.851441 3.469551 2.733667 2.177332 19 H 5.914332 6.316929 4.267547 3.381919 2.189038 20 H 5.632796 6.047043 4.035841 2.731714 2.174056 21 H 3.850384 4.056655 2.200935 2.066816 1.115490 22 Cl 3.304351 4.476182 4.149432 5.593077 5.818416 16 17 18 19 20 16 H 0.000000 17 C 2.148713 0.000000 18 H 3.069414 1.094461 0.000000 19 H 2.467705 1.096463 1.774965 0.000000 20 H 2.514078 1.094268 1.768656 1.774174 0.000000 21 H 1.759953 2.148295 2.508701 2.473039 3.068911 22 Cl 6.499970 6.741958 6.398621 7.156443 7.645041 21 22 21 H 0.000000 22 Cl 4.981634 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 -0.783566 2.160000 -0.125845 2 1 0 -1.858708 2.356480 -0.088255 3 1 0 -0.484147 2.149223 -1.177811 4 6 0 -0.430510 0.846026 0.557785 5 6 0 -0.825765 -0.368756 -0.097440 6 6 0 -0.574398 -1.683470 0.575891 7 1 0 -1.020151 -2.513052 0.030124 8 1 0 0.509208 -1.841873 0.615343 9 1 0 -0.947547 -1.684290 1.600813 10 1 0 -0.725543 -0.378871 -1.177149 11 1 0 -0.703168 0.842590 1.618006 12 1 0 -0.269132 2.995789 0.353740 13 1 0 0.787700 0.772124 0.593714 14 8 0 2.286558 0.814478 0.648943 15 6 0 2.692342 0.209880 -0.525499 16 1 0 3.206360 0.921629 -1.205365 17 6 0 3.631528 -0.986006 -0.312542 18 1 0 3.144068 -1.756653 0.292711 19 1 0 3.929623 -1.436913 -1.266510 20 1 0 4.537677 -0.670499 0.213549 21 1 0 1.818879 -0.157270 -1.114211 22 17 0 -3.086787 -0.422369 -0.289079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4756262 0.6432402 0.5497919 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 446.5238647438 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000256 0.000027 0.000047 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1121 173. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1470 722. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720169900 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000016592 0.000007121 0.000013149 2 1 0.000020804 0.000002391 -0.000002535 3 1 -0.000002188 -0.000013911 -0.000019201 4 6 0.000004957 0.000012391 -0.000009060 5 6 -0.000043528 0.000012915 0.000086378 6 6 0.000007918 -0.000010736 0.000003506 7 1 -0.000011953 0.000000264 0.000009093 8 1 0.000011139 -0.000015957 -0.000021411 9 1 -0.000010530 -0.000011227 -0.000012749 10 1 -0.000003286 -0.000007442 -0.000040110 11 1 -0.000010794 -0.000031795 -0.000023671 12 1 -0.000012105 -0.000002966 0.000009345 13 1 0.000025256 0.000003337 0.000017662 14 8 -0.000028929 0.000029847 -0.000036898 15 6 0.000013142 -0.000004467 0.000029089 16 1 -0.000012248 -0.000004845 -0.000016633 17 6 0.000002562 0.000017296 0.000010563 18 1 -0.000015970 -0.000006297 0.000000442 19 1 0.000002663 0.000023988 0.000015911 20 1 0.000019102 -0.000005711 -0.000011583 21 1 0.000021977 0.000011098 0.000010629 22 17 0.000005419 -0.000005292 -0.000011917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086378 RMS 0.000019497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151543 RMS 0.000027173 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 8 9 14 15 17 18 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 --- -0.02327 0.00111 0.00220 0.00358 0.00459 Eigenvalues --- 0.00648 0.00831 0.01784 0.02538 0.03212 Eigenvalues --- 0.03746 0.04071 0.04326 0.04364 0.04415 Eigenvalues --- 0.04459 0.04493 0.04793 0.04862 0.04977 Eigenvalues --- 0.05938 0.06199 0.06688 0.08838 0.09564 Eigenvalues --- 0.09856 0.11450 0.11594 0.11781 0.11992 Eigenvalues --- 0.12239 0.12443 0.13299 0.13548 0.14684 Eigenvalues --- 0.15073 0.15731 0.15867 0.17041 0.19312 Eigenvalues --- 0.21615 0.22827 0.25943 0.26906 0.27326 Eigenvalues --- 0.29646 0.30287 0.32418 0.32481 0.32741 Eigenvalues --- 0.32960 0.33035 0.33058 0.33411 0.33885 Eigenvalues --- 0.34041 0.34689 0.35152 0.37676 0.40115 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 R5 1 -0.61347 0.60813 0.23736 0.14307 -0.11878 D11 D23 A18 D24 D22 1 -0.11848 -0.09904 -0.09820 -0.09368 -0.09276 RFO step: Lambda0=1.647897773D-08 Lambda=-1.72230254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327545 RMS(Int)= 0.00001306 Iteration 2 RMS(Cart)= 0.00001364 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 2.06659 -0.00000 0.00000 0.00003 0.00003 2.06662 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.87743 0.00000 0.00000 -0.00005 -0.00005 2.87738 R4 2.06421 0.00000 0.00000 0.00001 0.00001 2.06421 R5 2.71308 -0.00003 0.00000 -0.00015 -0.00015 2.71293 R6 2.06873 0.00000 0.00000 -0.00001 -0.00001 2.06872 R7 2.30731 -0.00002 0.00000 0.00036 0.00036 2.30768 R8 2.83146 -0.00002 0.00000 -0.00006 -0.00006 2.83140 R9 2.04922 0.00000 0.00000 0.00004 0.00004 2.04925 R10 4.28923 -0.00001 0.00000 0.00065 0.00065 4.28987 R11 2.05691 -0.00000 0.00000 -0.00001 -0.00001 2.05690 R12 2.07082 0.00003 0.00000 -0.00000 -0.00000 2.07082 R13 2.06119 -0.00000 0.00000 0.00001 0.00001 2.06120 R14 2.83548 -0.00001 0.00000 -0.00074 -0.00074 2.83475 R15 2.61132 -0.00000 0.00000 0.00014 0.00014 2.61146 R16 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 R17 2.90155 -0.00000 0.00000 -0.00002 -0.00002 2.90154 R18 2.10797 0.00002 0.00000 -0.00010 -0.00010 2.10788 R19 2.06823 -0.00000 0.00000 -0.00001 -0.00001 2.06822 R20 2.07202 -0.00000 0.00000 0.00001 0.00001 2.07203 R21 2.06787 0.00001 0.00000 0.00001 0.00001 2.06788 A1 1.87963 -0.00000 0.00000 0.00015 0.00015 1.87979 A2 1.94718 0.00000 0.00000 -0.00001 -0.00001 1.94717 A3 1.88646 0.00000 0.00000 -0.00003 -0.00003 1.88643 A4 1.93887 0.00000 0.00000 0.00013 0.00013 1.93901 A5 1.87640 -0.00000 0.00000 -0.00007 -0.00007 1.87633 A6 1.93259 -0.00000 0.00000 -0.00017 -0.00017 1.93243 A7 2.05039 0.00000 0.00000 0.00018 0.00018 2.05057 A8 1.96035 -0.00002 0.00000 0.00008 0.00008 1.96043 A9 1.87212 0.00006 0.00000 0.00026 0.00026 1.87238 A10 1.95063 0.00003 0.00000 0.00028 0.00028 1.95091 A11 1.80997 -0.00007 0.00000 -0.00063 -0.00063 1.80934 A12 1.79242 -0.00000 0.00000 -0.00032 -0.00032 1.79210 A13 2.08421 -0.00003 0.00000 -0.00005 -0.00005 2.08416 A14 2.02289 0.00001 0.00000 -0.00002 -0.00002 2.02287 A15 1.91003 0.00002 0.00000 0.00037 0.00037 1.91040 A16 2.00838 -0.00000 0.00000 -0.00007 -0.00007 2.00831 A17 1.75619 0.00002 0.00000 0.00003 0.00003 1.75622 A18 1.57858 -0.00000 0.00000 -0.00021 -0.00021 1.57836 A19 1.95489 0.00001 0.00000 0.00007 0.00007 1.95496 A20 1.88484 -0.00003 0.00000 -0.00030 -0.00030 1.88453 A21 1.94500 0.00001 0.00000 0.00006 0.00006 1.94507 A22 1.88897 0.00001 0.00000 0.00010 0.00010 1.88907 A23 1.90761 0.00000 0.00000 0.00004 0.00004 1.90764 A24 1.88005 0.00001 0.00000 0.00004 0.00004 1.88009 A25 1.82317 -0.00014 0.00000 0.00088 0.00088 1.82405 A26 1.95611 0.00000 0.00000 -0.00005 -0.00005 1.95607 A27 1.98506 -0.00000 0.00000 -0.00030 -0.00030 1.98476 A28 1.94187 -0.00000 0.00000 0.00016 0.00016 1.94203 A29 1.87654 0.00000 0.00000 0.00003 0.00003 1.87657 A30 1.82380 0.00001 0.00000 0.00007 0.00007 1.82387 A31 1.87110 -0.00001 0.00000 0.00011 0.00011 1.87121 A32 1.93124 -0.00001 0.00000 -0.00025 -0.00025 1.93099 A33 1.94542 -0.00000 0.00000 0.00005 0.00005 1.94547 A34 1.92691 0.00000 0.00000 0.00010 0.00010 1.92701 A35 1.88880 0.00000 0.00000 0.00003 0.00003 1.88883 A36 1.88175 0.00000 0.00000 0.00008 0.00008 1.88183 A37 1.88781 0.00000 0.00000 -0.00001 -0.00001 1.88780 A38 3.23029 -0.00015 0.00000 -0.00033 -0.00033 3.22996 A39 3.15002 -0.00004 0.00000 0.00048 0.00048 3.15050 D1 1.23413 0.00001 0.00000 -0.00897 -0.00897 1.22517 D2 -1.06454 -0.00001 0.00000 -0.00966 -0.00966 -1.07419 D3 -3.02125 -0.00004 0.00000 -0.00947 -0.00947 -3.03072 D4 -0.86340 0.00001 0.00000 -0.00924 -0.00924 -0.87264 D5 3.12112 -0.00002 0.00000 -0.00993 -0.00993 3.11119 D6 1.16440 -0.00004 0.00000 -0.00974 -0.00974 1.15466 D7 -2.94714 0.00001 0.00000 -0.00913 -0.00913 -2.95627 D8 1.03738 -0.00001 0.00000 -0.00982 -0.00982 1.02756 D9 -0.91934 -0.00004 0.00000 -0.00963 -0.00963 -0.92897 D10 -3.07747 -0.00002 0.00000 -0.00123 -0.00123 -3.07870 D11 0.68282 0.00002 0.00000 -0.00099 -0.00099 0.68184 D12 -1.06951 0.00000 0.00000 -0.00093 -0.00093 -1.07044 D13 -0.77441 -0.00002 0.00000 -0.00063 -0.00063 -0.77504 D14 2.98589 0.00002 0.00000 -0.00039 -0.00039 2.98550 D15 1.23355 0.00001 0.00000 -0.00033 -0.00033 1.23322 D16 1.14433 -0.00004 0.00000 -0.00121 -0.00121 1.14312 D17 -1.37856 -0.00001 0.00000 -0.00096 -0.00096 -1.37953 D18 -3.13089 -0.00002 0.00000 -0.00091 -0.00091 -3.13180 D19 -1.56513 0.00002 0.00000 0.00185 0.00185 -1.56327 D20 0.61839 0.00001 0.00000 0.00203 0.00203 0.62042 D21 2.66771 -0.00001 0.00000 0.00180 0.00180 2.66951 D22 3.02808 0.00002 0.00000 0.00009 0.00009 3.02817 D23 -1.17675 0.00001 0.00000 0.00006 0.00006 -1.17669 D24 0.88486 0.00001 0.00000 -0.00005 -0.00005 0.88481 D25 -0.72731 -0.00002 0.00000 -0.00014 -0.00014 -0.72745 D26 1.35105 -0.00002 0.00000 -0.00017 -0.00017 1.35087 D27 -2.87053 -0.00003 0.00000 -0.00028 -0.00028 -2.87081 D28 0.94012 -0.00001 0.00000 -0.00038 -0.00038 0.93974 D29 3.01847 -0.00001 0.00000 -0.00041 -0.00041 3.01806 D30 -1.20311 -0.00002 0.00000 -0.00052 -0.00052 -1.20363 D31 1.98863 0.00001 0.00000 -0.00153 -0.00153 1.98710 D32 -2.16142 0.00002 0.00000 -0.00174 -0.00174 -2.16316 D33 -0.04632 0.00001 0.00000 -0.00169 -0.00169 -0.04800 D34 1.03857 -0.00002 0.00000 -0.00346 -0.00346 1.03510 D35 3.14133 -0.00002 0.00000 -0.00356 -0.00356 3.13778 D36 -1.04325 -0.00002 0.00000 -0.00347 -0.00347 -1.04672 D37 -3.06812 -0.00001 0.00000 -0.00370 -0.00370 -3.07182 D38 -0.96535 -0.00001 0.00000 -0.00380 -0.00380 -0.96915 D39 1.13325 -0.00001 0.00000 -0.00370 -0.00370 1.12954 D40 -1.11560 -0.00001 0.00000 -0.00355 -0.00355 -1.11915 D41 0.98717 -0.00001 0.00000 -0.00365 -0.00365 0.98352 D42 3.08577 -0.00001 0.00000 -0.00356 -0.00356 3.08221 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016527 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-8.529111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350493 -0.198813 -0.087452 2 1 0 -0.469016 -0.117091 0.996640 3 1 0 0.700898 -0.421140 -0.291285 4 6 0 -0.788509 1.075774 -0.795980 5 6 0 0.035455 2.240267 -0.634591 6 6 0 -0.397232 3.538233 -1.245337 7 1 0 0.252703 4.361987 -0.955910 8 1 0 -0.350862 3.431371 -2.334958 9 1 0 -1.426809 3.780642 -0.979028 10 1 0 1.105912 2.066819 -0.634411 11 1 0 -1.846913 1.300956 -0.630203 12 1 0 -0.939253 -1.052961 -0.429488 13 1 0 -0.745988 0.856345 -1.996520 14 8 0 -0.727174 0.460916 -3.443424 15 6 0 0.551314 0.767024 -3.869432 16 1 0 1.129842 -0.141429 -4.139682 17 6 0 0.589668 1.715444 -5.076314 18 1 0 0.092433 2.661257 -4.839608 19 1 0 1.619677 1.936329 -5.380514 20 1 0 0.070410 1.268468 -5.929556 21 1 0 1.145621 1.244663 -3.055267 22 17 0 0.110817 2.815027 1.560253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093609 0.000000 3 H 1.093800 1.766322 0.000000 4 C 1.522643 2.176807 2.171130 0.000000 5 C 2.529313 2.910763 2.764736 1.435620 0.000000 6 C 3.912594 4.288707 4.218144 2.533520 1.498314 7 H 4.681769 4.939177 4.849837 3.450927 2.156882 8 H 4.269604 4.868787 4.486050 2.847600 2.111686 9 H 4.217751 4.473584 4.759738 2.785182 2.151652 10 H 2.748339 3.148045 2.543957 2.144087 1.084418 11 H 2.187043 2.560483 3.093836 1.094718 2.103719 12 H 1.092336 1.769412 1.763063 2.165307 3.440563 13 H 2.216826 3.159636 2.575514 1.221170 2.093023 14 O 3.440884 4.484965 3.571190 2.718598 3.411339 15 C 4.006179 5.049890 3.773228 3.366981 3.591762 16 H 4.314540 5.379474 3.882318 4.042524 4.376736 17 C 5.425590 6.431156 5.241552 4.542005 4.506827 18 H 5.564096 6.488161 5.527988 4.431788 4.226422 19 H 6.037956 7.017640 5.683492 5.249559 5.012576 20 H 6.038233 7.083992 5.919662 5.208500 5.383518 21 H 3.623521 4.569396 3.257650 2.978886 2.843126 22 Cl 3.465684 3.041575 3.774807 3.063596 2.270104 6 7 8 9 10 6 C 0.000000 7 H 1.088464 0.000000 8 H 1.095830 1.769777 0.000000 9 H 1.090739 1.777430 1.765843 0.000000 10 H 2.190372 2.469640 2.622223 3.077438 0.000000 11 H 2.735941 3.726175 3.111756 2.539096 3.050531 12 H 4.694513 5.569519 4.907775 4.889112 3.736003 13 H 2.806854 3.790750 2.627057 3.170224 2.598100 14 O 3.796094 4.729297 3.192791 4.193247 3.718829 15 C 3.932584 4.636976 3.204259 4.620530 3.530214 16 H 4.924338 5.584491 4.267835 5.648791 4.142929 17 C 4.355791 4.908713 3.368091 5.011884 4.485585 18 H 3.731975 4.242791 2.657603 4.297115 4.366254 19 H 4.871725 5.227768 3.923466 5.661771 4.775613 20 H 5.226129 5.860055 4.216249 5.749818 5.454190 21 H 3.304044 3.862941 2.745906 4.166456 2.556964 22 Cl 2.941509 2.957075 3.970604 3.121643 2.523208 11 12 13 14 15 11 H 0.000000 12 H 2.530822 0.000000 13 H 1.810121 2.477577 0.000000 14 O 3.142243 3.379439 1.500083 0.000000 15 C 4.065609 4.167416 2.280081 1.381926 0.000000 16 H 4.822653 4.344834 3.017852 2.072705 1.110413 17 C 5.086907 5.620912 3.465134 2.444227 1.535426 18 H 4.830173 5.857384 3.470419 2.731774 2.177138 19 H 5.914930 6.324289 4.267804 3.381845 2.189073 20 H 5.635629 6.054684 4.037960 2.732971 2.174126 21 H 3.852189 4.064541 2.202254 2.066952 1.115440 22 Cl 3.305029 4.474712 4.149842 5.592929 5.819780 16 17 18 19 20 16 H 0.000000 17 C 2.148731 0.000000 18 H 3.069392 1.094457 0.000000 19 H 2.469146 1.096469 1.774985 0.000000 20 H 2.512739 1.094275 1.768710 1.774179 0.000000 21 H 1.759960 2.148336 2.509943 2.471822 3.068906 22 Cl 6.501408 6.744065 6.401735 7.157026 7.647923 21 22 21 H 0.000000 22 Cl 4.983963 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 -0.783477 2.160609 -0.126324 2 1 0 -1.859645 2.352940 -0.097109 3 1 0 -0.475253 2.153348 -1.175774 4 6 0 -0.431032 0.846612 0.557515 5 6 0 -0.826180 -0.368180 -0.097577 6 6 0 -0.573833 -1.682816 0.575473 7 1 0 -1.019472 -2.512596 0.029923 8 1 0 0.509913 -1.840439 0.614130 9 1 0 -0.946270 -1.683926 1.600657 10 1 0 -0.726397 -0.378181 -1.177348 11 1 0 -0.703473 0.843476 1.617785 12 1 0 -0.276193 2.997264 0.359339 13 1 0 0.787313 0.771850 0.593595 14 8 0 2.285788 0.812656 0.649765 15 6 0 2.692868 0.209877 -0.525251 16 1 0 3.206826 0.922942 -1.203781 17 6 0 3.633001 -0.985337 -0.312775 18 1 0 3.146825 -1.755383 0.294265 19 1 0 3.929443 -1.437257 -1.266785 20 1 0 4.540052 -0.668939 0.211239 21 1 0 1.820251 -0.157335 -1.115081 22 17 0 -3.087548 -0.423153 -0.288797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4759863 0.6429830 0.5496213 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 446.4936865576 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000046 0.000035 -0.000058 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1138 109. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1372 781. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720170402 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000011866 0.000001423 0.000012861 2 1 -0.000004514 -0.000007893 -0.000009356 3 1 0.000007017 0.000002090 0.000002490 4 6 0.000000690 0.000031900 0.000006320 5 6 -0.000009641 -0.000008055 0.000053010 6 6 0.000004782 -0.000015255 0.000011214 7 1 -0.000010964 0.000000768 0.000008556 8 1 0.000007474 0.000001884 -0.000023097 9 1 -0.000011106 -0.000011007 -0.000013124 10 1 -0.000009223 -0.000002992 -0.000041924 11 1 -0.000002447 -0.000007923 -0.000002842 12 1 0.000006462 -0.000006206 -0.000008293 13 1 0.000015532 -0.000021945 -0.000025444 14 8 -0.000003496 -0.000000191 -0.000023428 15 6 -0.000030056 -0.000008938 0.000012025 16 1 -0.000002179 0.000006444 -0.000009404 17 6 0.000017891 0.000015919 0.000015040 18 1 -0.000004038 -0.000001561 0.000000156 19 1 -0.000000197 0.000011601 0.000006625 20 1 0.000006770 0.000006395 -0.000002114 21 1 0.000007102 0.000022927 0.000032455 22 17 0.000002276 -0.000009382 -0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053010 RMS 0.000014686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196738 RMS 0.000027592 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 8 9 14 15 17 18 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 --- -0.02302 0.00178 0.00304 0.00319 0.00376 Eigenvalues --- 0.00597 0.00812 0.01794 0.02540 0.03210 Eigenvalues --- 0.03748 0.04068 0.04327 0.04363 0.04413 Eigenvalues --- 0.04460 0.04493 0.04798 0.04877 0.04997 Eigenvalues --- 0.05908 0.06199 0.06659 0.08848 0.09563 Eigenvalues --- 0.09854 0.11419 0.11593 0.11780 0.11991 Eigenvalues --- 0.12240 0.12438 0.13168 0.13549 0.14585 Eigenvalues --- 0.15065 0.15724 0.15811 0.17041 0.19308 Eigenvalues --- 0.21656 0.22837 0.25950 0.26909 0.27323 Eigenvalues --- 0.29646 0.30291 0.32418 0.32481 0.32741 Eigenvalues --- 0.32959 0.33037 0.33059 0.33411 0.33885 Eigenvalues --- 0.34042 0.34689 0.35153 0.37686 0.40104 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 -0.61515 0.60664 0.24080 0.13863 -0.12071 R5 D23 A18 D24 D22 1 -0.11939 -0.09839 -0.09708 -0.09304 -0.09224 RFO step: Lambda0=1.319818154D-09 Lambda=-7.97009145D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329577 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06662 -0.00001 0.00000 -0.00003 -0.00003 2.06659 R2 2.06698 0.00000 0.00000 0.00001 0.00001 2.06699 R3 2.87738 0.00001 0.00000 0.00007 0.00007 2.87744 R4 2.06421 0.00000 0.00000 0.00002 0.00002 2.06423 R5 2.71293 -0.00002 0.00000 0.00007 0.00007 2.71300 R6 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 R7 2.30768 -0.00001 0.00000 0.00000 0.00000 2.30768 R8 2.83140 -0.00001 0.00000 0.00003 0.00003 2.83143 R9 2.04925 -0.00001 0.00000 -0.00003 -0.00003 2.04922 R10 4.28987 -0.00000 0.00000 -0.00044 -0.00044 4.28943 R11 2.05690 0.00000 0.00000 0.00001 0.00001 2.05691 R12 2.07082 0.00003 0.00000 0.00002 0.00002 2.07084 R13 2.06120 -0.00000 0.00000 0.00001 0.00001 2.06120 R14 2.83475 -0.00003 0.00000 0.00001 0.00001 2.83475 R15 2.61146 -0.00003 0.00000 -0.00007 -0.00007 2.61139 R16 2.09838 -0.00000 0.00000 -0.00002 -0.00002 2.09836 R17 2.90154 -0.00001 0.00000 -0.00001 -0.00001 2.90153 R18 2.10788 0.00003 0.00000 0.00009 0.00009 2.10797 R19 2.06822 -0.00000 0.00000 -0.00001 -0.00001 2.06821 R20 2.07203 -0.00000 0.00000 -0.00002 -0.00002 2.07200 R21 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A1 1.87979 0.00000 0.00000 -0.00004 -0.00004 1.87975 A2 1.94717 -0.00000 0.00000 -0.00002 -0.00002 1.94715 A3 1.88643 -0.00000 0.00000 -0.00002 -0.00002 1.88641 A4 1.93901 0.00000 0.00000 -0.00003 -0.00003 1.93898 A5 1.87633 0.00000 0.00000 0.00003 0.00003 1.87636 A6 1.93243 0.00000 0.00000 0.00007 0.00007 1.93250 A7 2.05057 -0.00000 0.00000 -0.00014 -0.00014 2.05043 A8 1.96043 -0.00001 0.00000 -0.00006 -0.00006 1.96037 A9 1.87238 0.00004 0.00000 0.00022 0.00022 1.87260 A10 1.95091 0.00002 0.00000 -0.00004 -0.00004 1.95087 A11 1.80934 -0.00005 0.00000 0.00013 0.00013 1.80947 A12 1.79210 0.00000 0.00000 -0.00005 -0.00005 1.79205 A13 2.08416 -0.00001 0.00000 -0.00008 -0.00008 2.08408 A14 2.02287 0.00001 0.00000 -0.00003 -0.00003 2.02284 A15 1.91040 0.00000 0.00000 -0.00001 -0.00001 1.91039 A16 2.00831 -0.00001 0.00000 -0.00012 -0.00012 2.00820 A17 1.75622 0.00002 0.00000 0.00012 0.00012 1.75634 A18 1.57836 0.00000 0.00000 0.00029 0.00029 1.57865 A19 1.95496 0.00000 0.00000 -0.00000 -0.00000 1.95496 A20 1.88453 -0.00000 0.00000 0.00008 0.00008 1.88461 A21 1.94507 0.00000 0.00000 0.00002 0.00002 1.94509 A22 1.88907 -0.00000 0.00000 -0.00006 -0.00006 1.88902 A23 1.90764 0.00000 0.00000 -0.00001 -0.00001 1.90763 A24 1.88009 -0.00000 0.00000 -0.00003 -0.00003 1.88006 A25 1.82405 -0.00020 0.00000 -0.00165 -0.00165 1.82240 A26 1.95607 -0.00000 0.00000 -0.00002 -0.00002 1.95605 A27 1.98476 0.00003 0.00000 0.00027 0.00027 1.98503 A28 1.94203 -0.00002 0.00000 -0.00011 -0.00011 1.94192 A29 1.87657 -0.00000 0.00000 -0.00007 -0.00007 1.87650 A30 1.82387 0.00001 0.00000 -0.00002 -0.00002 1.82384 A31 1.87121 -0.00001 0.00000 -0.00007 -0.00007 1.87114 A32 1.93099 -0.00000 0.00000 0.00004 0.00004 1.93102 A33 1.94547 -0.00000 0.00000 -0.00006 -0.00006 1.94541 A34 1.92701 0.00000 0.00000 0.00012 0.00012 1.92713 A35 1.88883 0.00000 0.00000 -0.00001 -0.00001 1.88882 A36 1.88183 -0.00000 0.00000 -0.00009 -0.00009 1.88174 A37 1.88780 -0.00000 0.00000 -0.00000 -0.00000 1.88779 A38 3.22996 -0.00013 0.00000 -0.00134 -0.00134 3.22862 A39 3.15050 -0.00006 0.00000 -0.00088 -0.00088 3.14961 D1 1.22517 0.00002 0.00000 0.00197 0.00197 1.22714 D2 -1.07419 0.00000 0.00000 0.00224 0.00224 -1.07195 D3 -3.03072 -0.00001 0.00000 0.00221 0.00221 -3.02851 D4 -0.87264 0.00002 0.00000 0.00205 0.00205 -0.87059 D5 3.11119 0.00000 0.00000 0.00232 0.00232 3.11350 D6 1.15466 -0.00001 0.00000 0.00229 0.00229 1.15694 D7 -2.95627 0.00002 0.00000 0.00198 0.00198 -2.95429 D8 1.02756 0.00000 0.00000 0.00225 0.00225 1.02981 D9 -0.92897 -0.00001 0.00000 0.00222 0.00222 -0.92675 D10 -3.07870 -0.00001 0.00000 0.00031 0.00031 -3.07839 D11 0.68184 0.00001 0.00000 0.00073 0.00073 0.68256 D12 -1.07044 0.00001 0.00000 0.00040 0.00040 -1.07004 D13 -0.77504 -0.00001 0.00000 0.00003 0.00003 -0.77501 D14 2.98550 0.00001 0.00000 0.00045 0.00045 2.98595 D15 1.23322 0.00001 0.00000 0.00013 0.00013 1.23335 D16 1.14312 -0.00002 0.00000 0.00002 0.00002 1.14314 D17 -1.37953 0.00000 0.00000 0.00044 0.00044 -1.37909 D18 -3.13180 -0.00000 0.00000 0.00012 0.00012 -3.13169 D19 -1.56327 0.00002 0.00000 -0.00225 -0.00225 -1.56552 D20 0.62042 -0.00001 0.00000 -0.00245 -0.00245 0.61796 D21 2.66951 -0.00002 0.00000 -0.00262 -0.00262 2.66690 D22 3.02817 0.00001 0.00000 0.00028 0.00028 3.02846 D23 -1.17669 0.00000 0.00000 0.00026 0.00026 -1.17643 D24 0.88481 0.00000 0.00000 0.00029 0.00029 0.88510 D25 -0.72745 -0.00001 0.00000 -0.00010 -0.00010 -0.72755 D26 1.35087 -0.00002 0.00000 -0.00012 -0.00012 1.35075 D27 -2.87081 -0.00002 0.00000 -0.00010 -0.00010 -2.87091 D28 0.93974 -0.00001 0.00000 0.00025 0.00025 0.93998 D29 3.01806 -0.00001 0.00000 0.00023 0.00023 3.01829 D30 -1.20363 -0.00001 0.00000 0.00025 0.00025 -1.20338 D31 1.98710 0.00001 0.00000 0.00121 0.00121 1.98831 D32 -2.16316 0.00002 0.00000 0.00130 0.00130 -2.16186 D33 -0.04800 0.00001 0.00000 0.00132 0.00132 -0.04668 D34 1.03510 -0.00001 0.00000 -0.00176 -0.00176 1.03334 D35 3.13778 -0.00001 0.00000 -0.00179 -0.00179 3.13599 D36 -1.04672 -0.00001 0.00000 -0.00176 -0.00176 -1.04847 D37 -3.07182 -0.00000 0.00000 -0.00166 -0.00166 -3.07348 D38 -0.96915 -0.00000 0.00000 -0.00168 -0.00168 -0.97083 D39 1.12954 0.00000 0.00000 -0.00165 -0.00165 1.12789 D40 -1.11915 0.00000 0.00000 -0.00175 -0.00175 -1.12090 D41 0.98352 0.00000 0.00000 -0.00177 -0.00177 0.98175 D42 3.08221 0.00001 0.00000 -0.00174 -0.00174 3.08047 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.003298 0.001200 NO Predicted change in Energy=-3.978438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351120 -0.199027 -0.086429 2 1 0 -0.471028 -0.116489 0.997432 3 1 0 0.700610 -0.421167 -0.288730 4 6 0 -0.788597 1.074929 -0.796498 5 6 0 0.036338 2.239020 -0.636864 6 6 0 -0.395877 3.536598 -1.248801 7 1 0 0.254955 4.360197 -0.960929 8 1 0 -0.350548 3.428478 -2.338353 9 1 0 -1.425033 3.780150 -0.981895 10 1 0 1.106653 2.064807 -0.637556 11 1 0 -1.846733 1.301120 -0.630345 12 1 0 -0.939186 -1.053646 -0.428515 13 1 0 -0.747043 0.854030 -1.996804 14 8 0 -0.727871 0.458576 -3.443699 15 6 0 0.550486 0.767576 -3.867889 16 1 0 1.130851 -0.139442 -4.138971 17 6 0 0.588847 1.718064 -5.073138 18 1 0 0.088304 2.662041 -4.836093 19 1 0 1.618916 1.942438 -5.374524 20 1 0 0.072895 1.271069 -5.928373 21 1 0 1.143085 1.244864 -3.052207 22 17 0 0.113599 2.815902 1.557116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093593 0.000000 3 H 1.093804 1.766288 0.000000 4 C 1.522678 2.176813 2.171145 0.000000 5 C 2.529263 2.911489 2.763883 1.435656 0.000000 6 C 3.912544 4.289086 4.217573 2.533500 1.498328 7 H 4.681730 4.939934 4.848907 3.450945 2.156897 8 H 4.269655 4.869166 4.486163 2.847525 2.111766 9 H 4.217700 4.473440 4.759191 2.785255 2.151682 10 H 2.748416 3.149654 2.542955 2.144084 1.084401 11 H 2.187039 2.559656 3.093853 1.094723 2.103724 12 H 1.092346 1.769396 1.763094 2.165392 3.440451 13 H 2.217028 3.159674 2.576692 1.221170 2.093160 14 O 3.441750 4.485567 3.573281 2.718686 3.410618 15 C 4.005827 5.049398 3.774391 3.364677 3.587341 16 H 4.315424 5.380445 3.884435 4.041177 4.372619 17 C 5.424578 6.429677 5.242077 4.538792 4.500799 18 H 5.562203 6.485607 5.528074 4.427889 4.220802 19 H 6.035798 7.014904 5.682888 5.244713 5.003792 20 H 6.038980 7.084346 5.921424 5.207378 5.379436 21 H 3.621231 4.567081 3.257031 2.974643 2.836744 22 Cl 3.465112 3.042031 3.772313 3.063404 2.269871 6 7 8 9 10 6 C 0.000000 7 H 1.088470 0.000000 8 H 1.095842 1.769755 0.000000 9 H 1.090742 1.777429 1.765834 0.000000 10 H 2.190293 2.469569 2.622164 3.077403 0.000000 11 H 2.735842 3.726168 3.111513 2.539096 3.050534 12 H 4.694507 5.569483 4.907486 4.889567 3.735494 13 H 2.806955 3.790810 2.627099 3.170471 2.598024 14 O 3.794999 4.727869 3.191314 4.192776 3.717512 15 C 3.927176 4.630840 3.198709 4.615976 3.525221 16 H 4.919071 5.577984 4.262256 5.644722 4.137537 17 C 4.347678 4.899247 3.359617 5.004616 4.479146 18 H 3.723969 4.234195 2.649287 4.288962 4.361357 19 H 4.860281 5.213998 3.912216 5.651372 4.766157 20 H 5.220227 5.852466 4.209746 5.745165 5.448984 21 H 3.297382 3.855843 2.740200 4.160421 2.550329 22 Cl 2.941452 2.957259 3.970562 3.121497 2.523269 11 12 13 14 15 11 H 0.000000 12 H 2.531659 0.000000 13 H 1.810087 2.477030 0.000000 14 O 3.142720 3.379764 1.500086 0.000000 15 C 4.063621 4.167166 2.278600 1.381888 0.000000 16 H 4.822000 4.346068 3.017012 2.072650 1.110402 17 C 5.083729 5.620480 3.463379 2.444408 1.535423 18 H 4.825431 5.855664 3.468179 2.731329 2.177160 19 H 5.910096 6.323244 4.265136 3.381914 2.189016 20 H 5.635155 6.056158 4.037754 2.734041 2.174211 21 H 3.848063 4.062360 2.199821 2.066880 1.115488 22 Cl 3.304913 4.474873 4.149698 5.592246 5.815255 16 17 18 19 20 16 H 0.000000 17 C 2.148667 0.000000 18 H 3.069396 1.094452 0.000000 19 H 2.469620 1.096457 1.774968 0.000000 20 H 2.512125 1.094275 1.768648 1.774166 0.000000 21 H 1.759974 2.148316 2.510618 2.471068 3.068929 22 Cl 6.497252 6.737313 6.395110 7.146787 7.643345 21 22 21 H 0.000000 22 Cl 4.977336 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 -0.785233 2.161225 -0.126984 2 1 0 -1.861430 2.352998 -0.095847 3 1 0 -0.479105 2.153083 -1.177044 4 6 0 -0.430757 0.848028 0.557419 5 6 0 -0.824443 -0.367558 -0.097156 6 6 0 -0.570473 -1.681544 0.576585 7 1 0 -1.014839 -2.512191 0.031305 8 1 0 0.513475 -1.837756 0.615620 9 1 0 -0.943173 -1.682703 1.601676 10 1 0 -0.724238 -0.378029 -1.176867 11 1 0 -0.703202 0.844977 1.617694 12 1 0 -0.277463 2.998655 0.356856 13 1 0 0.787685 0.774900 0.593605 14 8 0 2.286209 0.815697 0.648544 15 6 0 2.690151 0.209468 -0.525736 16 1 0 3.204301 0.920008 -1.206747 17 6 0 3.628297 -0.987168 -0.312501 18 1 0 3.142386 -1.754241 0.298493 19 1 0 3.920627 -1.442699 -1.266049 20 1 0 4.537757 -0.671282 0.207631 21 1 0 1.815725 -0.157315 -1.113241 22 17 0 -3.085496 -0.425217 -0.288541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4737402 0.6439658 0.5502232 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 446.5947747157 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000449 -0.000115 -0.000130 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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1347 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1468 650. Error on total polarization charges = 0.02459 SCF Done: E(RB3LYP) = -772.720171132 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000007525 0.000000154 -0.000008268 2 1 0.000000366 -0.000005209 -0.000002728 3 1 0.000002862 -0.000001486 -0.000003189 4 6 -0.000017761 -0.000006108 -0.000001694 5 6 -0.000009614 0.000007129 0.000016207 6 6 0.000000652 -0.000000104 0.000003210 7 1 -0.000012164 0.000000066 0.000012551 8 1 0.000006125 -0.000002523 -0.000005110 9 1 -0.000009642 -0.000012354 -0.000009553 10 1 -0.000004170 -0.000005793 -0.000012271 11 1 -0.000002736 -0.000009850 0.000005131 12 1 0.000004027 -0.000004444 -0.000006848 13 1 0.000015770 0.000006442 0.000024965 14 8 0.000004611 0.000009490 -0.000030068 15 6 -0.000001791 -0.000015785 0.000001630 16 1 0.000005764 0.000004303 -0.000002985 17 6 0.000002920 0.000011286 0.000006164 18 1 0.000000021 0.000004649 0.000005864 19 1 0.000003064 0.000007377 0.000000742 20 1 0.000000291 0.000006348 -0.000001690 21 1 0.000003296 0.000009919 0.000010321 22 17 0.000000584 -0.000003505 -0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030068 RMS 0.000008613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037568 RMS 0.000007776 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 8 9 14 15 17 18 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 --- -0.02336 0.00107 0.00215 0.00386 0.00506 Eigenvalues --- 0.00733 0.00813 0.01765 0.02548 0.03211 Eigenvalues --- 0.03748 0.04066 0.04327 0.04363 0.04412 Eigenvalues --- 0.04460 0.04494 0.04803 0.04887 0.05014 Eigenvalues --- 0.05874 0.06197 0.06618 0.08861 0.09568 Eigenvalues --- 0.09854 0.11407 0.11593 0.11781 0.11991 Eigenvalues --- 0.12241 0.12438 0.13138 0.13548 0.14575 Eigenvalues --- 0.15064 0.15722 0.15806 0.17044 0.19307 Eigenvalues --- 0.21818 0.22887 0.25962 0.26925 0.27327 Eigenvalues --- 0.29647 0.30294 0.32418 0.32481 0.32741 Eigenvalues --- 0.32959 0.33042 0.33063 0.33413 0.33885 Eigenvalues --- 0.34042 0.34689 0.35154 0.37698 0.40098 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 -0.61895 0.60548 0.24423 0.13654 -0.12158 R5 D23 A18 D24 D22 1 -0.12035 -0.09884 -0.09611 -0.09295 -0.09281 RFO step: Lambda0=1.085202914D-08 Lambda=-3.16243131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314198 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000671 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 2.06659 0.00000 0.00000 0.00003 0.00003 2.06662 R2 2.06699 0.00000 0.00000 -0.00000 -0.00000 2.06699 R3 2.87744 -0.00000 0.00000 -0.00008 -0.00008 2.87737 R4 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R5 2.71300 -0.00000 0.00000 -0.00010 -0.00010 2.71290 R6 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 R7 2.30768 -0.00002 0.00000 0.00036 0.00036 2.30804 R8 2.83143 -0.00000 0.00000 -0.00001 -0.00001 2.83142 R9 2.04922 -0.00000 0.00000 0.00002 0.00002 2.04925 R10 4.28943 -0.00000 0.00000 0.00005 0.00005 4.28948 R11 2.05691 -0.00000 0.00000 -0.00001 -0.00001 2.05690 R12 2.07084 0.00001 0.00000 -0.00001 -0.00001 2.07083 R13 2.06120 -0.00000 0.00000 0.00001 0.00001 2.06121 R14 2.83475 0.00001 0.00000 -0.00071 -0.00071 2.83404 R15 2.61139 -0.00001 0.00000 0.00003 0.00003 2.61142 R16 2.09836 0.00000 0.00000 -0.00003 -0.00003 2.09833 R17 2.90153 -0.00000 0.00000 -0.00002 -0.00002 2.90151 R18 2.10797 0.00001 0.00000 -0.00003 -0.00003 2.10794 R19 2.06821 0.00000 0.00000 0.00001 0.00001 2.06822 R20 2.07200 0.00000 0.00000 0.00000 0.00000 2.07201 R21 2.06788 0.00000 0.00000 0.00001 0.00001 2.06789 A1 1.87975 0.00000 0.00000 -0.00004 -0.00004 1.87971 A2 1.94715 0.00000 0.00000 0.00007 0.00007 1.94722 A3 1.88641 0.00000 0.00000 -0.00002 -0.00002 1.88639 A4 1.93898 -0.00000 0.00000 -0.00005 -0.00005 1.93894 A5 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A6 1.93250 -0.00000 0.00000 0.00004 0.00004 1.93253 A7 2.05043 0.00001 0.00000 0.00010 0.00010 2.05053 A8 1.96037 -0.00001 0.00000 0.00010 0.00010 1.96047 A9 1.87260 0.00001 0.00000 0.00008 0.00008 1.87267 A10 1.95087 0.00000 0.00000 -0.00000 -0.00000 1.95087 A11 1.80947 -0.00002 0.00000 -0.00016 -0.00016 1.80931 A12 1.79205 0.00001 0.00000 -0.00018 -0.00018 1.79187 A13 2.08408 -0.00001 0.00000 -0.00006 -0.00006 2.08402 A14 2.02284 0.00000 0.00000 -0.00008 -0.00008 2.02276 A15 1.91039 0.00001 0.00000 0.00004 0.00004 1.91043 A16 2.00820 0.00000 0.00000 -0.00006 -0.00006 2.00814 A17 1.75634 0.00001 0.00000 0.00019 0.00019 1.75653 A18 1.57865 -0.00000 0.00000 0.00010 0.00010 1.57875 A19 1.95496 0.00000 0.00000 0.00006 0.00006 1.95501 A20 1.88461 -0.00001 0.00000 -0.00017 -0.00017 1.88444 A21 1.94509 0.00000 0.00000 0.00004 0.00004 1.94513 A22 1.88902 0.00000 0.00000 0.00002 0.00002 1.88904 A23 1.90763 0.00000 0.00000 0.00006 0.00006 1.90769 A24 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88004 A25 1.82240 -0.00003 0.00000 0.00051 0.00051 1.82291 A26 1.95605 0.00000 0.00000 -0.00012 -0.00012 1.95593 A27 1.98503 -0.00001 0.00000 -0.00003 -0.00003 1.98500 A28 1.94192 0.00000 0.00000 0.00001 0.00001 1.94192 A29 1.87650 0.00001 0.00000 0.00008 0.00008 1.87658 A30 1.82384 0.00000 0.00000 0.00002 0.00002 1.82386 A31 1.87114 -0.00000 0.00000 0.00006 0.00006 1.87120 A32 1.93102 -0.00001 0.00000 -0.00016 -0.00016 1.93086 A33 1.94541 0.00000 0.00000 0.00009 0.00009 1.94550 A34 1.92713 0.00000 0.00000 0.00008 0.00008 1.92721 A35 1.88882 0.00000 0.00000 0.00003 0.00003 1.88884 A36 1.88174 0.00000 0.00000 -0.00007 -0.00007 1.88167 A37 1.88779 0.00000 0.00000 0.00003 0.00003 1.88783 A38 3.22862 -0.00004 0.00000 0.00061 0.00061 3.22924 A39 3.14961 -0.00000 0.00000 0.00034 0.00034 3.14996 D1 1.22714 0.00001 0.00000 0.00247 0.00247 1.22960 D2 -1.07195 0.00000 0.00000 0.00226 0.00226 -1.06969 D3 -3.02851 -0.00001 0.00000 0.00238 0.00238 -3.02613 D4 -0.87059 0.00001 0.00000 0.00250 0.00250 -0.86809 D5 3.11350 -0.00000 0.00000 0.00229 0.00229 3.11580 D6 1.15694 -0.00001 0.00000 0.00242 0.00242 1.15936 D7 -2.95429 0.00001 0.00000 0.00251 0.00251 -2.95178 D8 1.02981 0.00000 0.00000 0.00230 0.00230 1.03211 D9 -0.92675 -0.00001 0.00000 0.00243 0.00243 -0.92432 D10 -3.07839 -0.00001 0.00000 -0.00136 -0.00136 -3.07975 D11 0.68256 -0.00000 0.00000 -0.00101 -0.00101 0.68155 D12 -1.07004 -0.00000 0.00000 -0.00111 -0.00111 -1.07115 D13 -0.77501 -0.00001 0.00000 -0.00111 -0.00111 -0.77612 D14 2.98595 0.00000 0.00000 -0.00076 -0.00076 2.98519 D15 1.23335 0.00000 0.00000 -0.00086 -0.00086 1.23249 D16 1.14314 -0.00001 0.00000 -0.00140 -0.00140 1.14174 D17 -1.37909 -0.00000 0.00000 -0.00105 -0.00105 -1.38013 D18 -3.13169 -0.00000 0.00000 -0.00115 -0.00115 -3.13284 D19 -1.56552 0.00001 0.00000 0.00078 0.00078 -1.56474 D20 0.61796 0.00001 0.00000 0.00098 0.00098 0.61894 D21 2.66690 0.00000 0.00000 0.00089 0.00089 2.66778 D22 3.02846 -0.00000 0.00000 -0.00220 -0.00220 3.02626 D23 -1.17643 -0.00000 0.00000 -0.00225 -0.00225 -1.17868 D24 0.88510 -0.00000 0.00000 -0.00235 -0.00235 0.88274 D25 -0.72755 -0.00001 0.00000 -0.00255 -0.00255 -0.73010 D26 1.35075 -0.00001 0.00000 -0.00260 -0.00260 1.34815 D27 -2.87091 -0.00001 0.00000 -0.00270 -0.00270 -2.87362 D28 0.93998 -0.00001 0.00000 -0.00236 -0.00236 0.93762 D29 3.01829 -0.00001 0.00000 -0.00241 -0.00241 3.01588 D30 -1.20338 -0.00001 0.00000 -0.00251 -0.00251 -1.20589 D31 1.98831 0.00001 0.00000 0.00461 0.00461 1.99292 D32 -2.16186 0.00001 0.00000 0.00460 0.00460 -2.15726 D33 -0.04668 0.00001 0.00000 0.00466 0.00466 -0.04202 D34 1.03334 -0.00000 0.00000 -0.00157 -0.00157 1.03177 D35 3.13599 -0.00000 0.00000 -0.00158 -0.00158 3.13441 D36 -1.04847 -0.00000 0.00000 -0.00143 -0.00143 -1.04990 D37 -3.07348 0.00000 0.00000 -0.00168 -0.00168 -3.07517 D38 -0.97083 0.00000 0.00000 -0.00170 -0.00170 -0.97253 D39 1.12789 0.00000 0.00000 -0.00154 -0.00154 1.12635 D40 -1.12090 0.00000 0.00000 -0.00160 -0.00160 -1.12250 D41 0.98175 0.00000 0.00000 -0.00161 -0.00161 0.98013 D42 3.08047 0.00001 0.00000 -0.00146 -0.00146 3.07901 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012337 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-1.526954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350465 -0.198676 -0.086019 2 1 0 -0.472608 -0.116911 0.997667 3 1 0 0.701970 -0.419250 -0.286342 4 6 0 -0.788222 1.075012 -0.796306 5 6 0 0.036390 2.239321 -0.637076 6 6 0 -0.395437 3.536165 -1.250834 7 1 0 0.253644 4.360619 -0.961486 8 1 0 -0.346740 3.427453 -2.340177 9 1 0 -1.425670 3.778700 -0.987154 10 1 0 1.106732 2.065188 -0.636868 11 1 0 -1.846428 1.301020 -0.630350 12 1 0 -0.936661 -1.053945 -0.429704 13 1 0 -0.746650 0.853947 -1.996777 14 8 0 -0.728280 0.457670 -3.443068 15 6 0 0.549995 0.765278 -3.868561 16 1 0 1.127700 -0.142157 -4.143839 17 6 0 0.588220 1.719852 -5.070568 18 1 0 0.088799 2.663450 -4.829670 19 1 0 1.618208 1.944303 -5.372181 20 1 0 0.070942 1.276438 -5.926870 21 1 0 1.145190 1.238336 -3.052327 22 17 0 0.111870 2.818275 1.556446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093609 0.000000 3 H 1.093802 1.766274 0.000000 4 C 1.522636 2.176840 2.171073 0.000000 5 C 2.529259 2.912610 2.762972 1.435603 0.000000 6 C 3.912525 4.290300 4.216617 2.533406 1.498325 7 H 4.681727 4.941052 4.848089 3.450795 2.156930 8 H 4.269667 4.870274 4.484993 2.848232 2.111634 9 H 4.217538 4.474776 4.758232 2.784365 2.151711 10 H 2.748079 3.150806 2.541483 2.143997 1.084414 11 H 2.187074 2.558975 3.093866 1.094724 2.103678 12 H 1.092351 1.769398 1.763095 2.165385 3.440267 13 H 2.217199 3.159804 2.577813 1.221363 2.093131 14 O 3.441411 4.485046 3.574846 2.718465 3.410659 15 C 4.005953 5.050163 3.776042 3.365339 3.588745 16 H 4.319035 5.384859 3.890797 4.044531 4.377188 17 C 5.422878 6.428261 5.241900 4.536488 4.497801 18 H 5.557602 6.481007 5.524568 4.422706 4.214318 19 H 6.034198 7.013921 5.682573 5.242633 5.001040 20 H 6.038963 7.084213 5.923606 5.205902 5.376826 21 H 3.619526 4.566883 3.254951 2.975633 2.839868 22 Cl 3.466041 3.044530 3.771692 3.063426 2.269895 6 7 8 9 10 6 C 0.000000 7 H 1.088464 0.000000 8 H 1.095837 1.769760 0.000000 9 H 1.090747 1.777466 1.765825 0.000000 10 H 2.190260 2.470251 2.620994 3.077642 0.000000 11 H 2.736101 3.725735 3.113566 2.538355 3.050435 12 H 4.694283 5.569302 4.907224 4.889206 3.734618 13 H 2.806078 3.790668 2.626935 3.167741 2.598362 14 O 3.793917 4.728154 3.190855 4.188927 3.718353 15 C 3.927360 4.633076 3.198011 4.613727 3.527544 16 H 4.921328 5.582682 4.262544 5.644242 4.143870 17 C 4.342459 4.895933 3.353370 4.996887 4.477255 18 H 3.715398 4.227340 2.640259 4.278122 4.355881 19 H 4.855337 5.211032 3.905612 5.644349 4.764391 20 H 5.214325 5.848127 4.203057 5.736023 5.447854 21 H 3.301353 3.862011 2.743219 4.162657 2.553353 22 Cl 2.941691 2.956164 3.970528 3.123515 2.523394 11 12 13 14 15 11 H 0.000000 12 H 2.532547 0.000000 13 H 1.810113 2.476262 0.000000 14 O 3.142113 3.377686 1.499710 0.000000 15 C 4.063973 4.164787 2.278755 1.381903 0.000000 16 H 4.824189 4.346002 3.019153 2.072567 1.110386 17 C 5.081188 5.617547 3.461194 2.444388 1.535414 18 H 4.820333 5.850666 3.463749 2.730522 2.177038 19 H 5.907832 6.320200 4.263189 3.381947 2.189076 20 H 5.632942 6.055145 4.036407 2.734668 2.174261 21 H 3.849634 4.057932 2.200227 2.066884 1.115472 22 Cl 3.304402 4.476416 4.149823 5.592267 5.816997 16 17 18 19 20 16 H 0.000000 17 C 2.148707 0.000000 18 H 3.069383 1.094455 0.000000 19 H 2.470372 1.096460 1.774989 0.000000 20 H 2.511642 1.094278 1.768607 1.774191 0.000000 21 H 1.759961 2.148341 2.511148 2.470599 3.068950 22 Cl 6.503023 6.734298 6.388034 7.144142 7.640612 21 22 21 H 0.000000 22 Cl 4.980437 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 -0.784631 2.161610 -0.127562 2 1 0 -1.860508 2.354928 -0.094437 3 1 0 -0.480600 2.152470 -1.178221 4 6 0 -0.430594 0.848310 0.556778 5 6 0 -0.824404 -0.367162 -0.097819 6 6 0 -0.569169 -1.681236 0.575264 7 1 0 -1.015556 -2.511716 0.031391 8 1 0 0.514824 -1.837890 0.611001 9 1 0 -0.938717 -1.682116 1.601501 10 1 0 -0.724924 -0.377242 -1.177614 11 1 0 -0.702977 0.845220 1.617070 12 1 0 -0.274753 2.998615 0.354805 13 1 0 0.788010 0.774740 0.593107 14 8 0 2.286116 0.815907 0.648908 15 6 0 2.691568 0.210878 -0.525487 16 1 0 3.210166 0.921244 -1.203272 17 6 0 3.624998 -0.989384 -0.312005 18 1 0 3.135066 -1.755342 0.297180 19 1 0 3.917470 -1.444888 -1.265525 20 1 0 4.534607 -0.677517 0.210293 21 1 0 1.817704 -0.151590 -1.116467 22 17 0 -3.085609 -0.425545 -0.287475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4730982 0.6442324 0.5503236 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 446.6092765274 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000024 0.000081 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1462 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1320 244. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720171266 A.U. after 8 cycles NFock= 8 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 0.000006915 -0.000002094 0.000009673 2 1 0.000005714 -0.000003168 -0.000004498 3 1 0.000001743 -0.000005925 -0.000006868 4 6 -0.000006588 0.000013366 -0.000016626 5 6 -0.000011980 -0.000004162 -0.000010402 6 6 -0.000004015 -0.000010632 0.000022437 7 1 -0.000007429 -0.000001131 0.000005458 8 1 0.000003743 0.000000854 -0.000009236 9 1 -0.000006857 -0.000006041 -0.000001304 10 1 -0.000003368 0.000003637 -0.000010558 11 1 -0.000003374 -0.000018768 -0.000010366 12 1 0.000001762 -0.000001104 0.000002652 13 1 0.000009578 -0.000013330 0.000011271 14 8 -0.000011313 0.000008077 -0.000016271 15 6 0.000001438 -0.000019508 0.000006283 16 1 0.000013544 0.000011681 0.000003329 17 6 0.000003006 0.000014361 -0.000001616 18 1 0.000011876 0.000008345 0.000000719 19 1 0.000000876 0.000001281 -0.000001934 20 1 -0.000001920 0.000007788 0.000000587 21 1 -0.000003181 0.000022721 0.000016281 22 17 -0.000000171 -0.000006247 0.000010991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022721 RMS 0.000009247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069147 RMS 0.000011067 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 8 9 14 15 17 18 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 --- -0.02383 0.00172 0.00257 0.00354 0.00540 Eigenvalues --- 0.00642 0.00816 0.01747 0.02542 0.03206 Eigenvalues --- 0.03746 0.04066 0.04326 0.04363 0.04410 Eigenvalues --- 0.04460 0.04493 0.04803 0.04884 0.05006 Eigenvalues --- 0.05849 0.06196 0.06596 0.08862 0.09566 Eigenvalues --- 0.09854 0.11393 0.11593 0.11779 0.11990 Eigenvalues --- 0.12240 0.12434 0.13133 0.13547 0.14613 Eigenvalues --- 0.15067 0.15726 0.15818 0.17046 0.19313 Eigenvalues --- 0.21999 0.22944 0.25979 0.26947 0.27330 Eigenvalues --- 0.29647 0.30300 0.32418 0.32481 0.32741 Eigenvalues --- 0.32959 0.33046 0.33071 0.33414 0.33886 Eigenvalues --- 0.34042 0.34690 0.35155 0.37704 0.40094 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 R5 1 -0.62412 0.60374 0.24715 0.13469 -0.12106 D11 D23 A18 D22 D24 1 -0.12068 -0.09710 -0.09440 -0.09135 -0.09060 RFO step: Lambda0=1.419377539D-09 Lambda=-2.53335823D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168962 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000200 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 2.06662 -0.00000 0.00000 -0.00002 -0.00002 2.06660 R2 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R3 2.87737 0.00001 0.00000 0.00005 0.00005 2.87741 R4 2.06424 -0.00000 0.00000 -0.00001 -0.00001 2.06424 R5 2.71290 -0.00001 0.00000 0.00005 0.00005 2.71295 R6 2.06873 -0.00000 0.00000 -0.00000 -0.00000 2.06873 R7 2.30804 -0.00002 0.00000 -0.00022 -0.00022 2.30782 R8 2.83142 -0.00001 0.00000 -0.00003 -0.00003 2.83139 R9 2.04925 -0.00000 0.00000 -0.00002 -0.00002 2.04923 R10 4.28948 0.00001 0.00000 0.00006 0.00006 4.28954 R11 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R12 2.07083 0.00001 0.00000 0.00002 0.00002 2.07085 R13 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R14 2.83404 -0.00001 0.00000 0.00044 0.00044 2.83448 R15 2.61142 0.00000 0.00000 -0.00005 -0.00005 2.61137 R16 2.09833 -0.00000 0.00000 0.00002 0.00002 2.09834 R17 2.90151 0.00001 0.00000 0.00003 0.00003 2.90154 R18 2.10794 0.00002 0.00000 0.00004 0.00004 2.10798 R19 2.06822 -0.00000 0.00000 -0.00001 -0.00001 2.06821 R20 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87971 -0.00000 0.00000 0.00003 0.00003 1.87974 A2 1.94722 -0.00000 0.00000 -0.00005 -0.00005 1.94717 A3 1.88639 -0.00000 0.00000 -0.00001 -0.00001 1.88638 A4 1.93894 0.00000 0.00000 0.00004 0.00004 1.93898 A5 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A6 1.93253 0.00000 0.00000 -0.00002 -0.00002 1.93252 A7 2.05053 -0.00001 0.00000 -0.00009 -0.00009 2.05044 A8 1.96047 -0.00001 0.00000 -0.00007 -0.00007 1.96040 A9 1.87267 0.00002 0.00000 0.00005 0.00005 1.87273 A10 1.95087 0.00002 0.00000 0.00005 0.00005 1.95092 A11 1.80931 -0.00002 0.00000 -0.00002 -0.00002 1.80929 A12 1.79187 0.00000 0.00000 0.00011 0.00011 1.79197 A13 2.08402 0.00001 0.00000 0.00006 0.00006 2.08407 A14 2.02276 0.00000 0.00000 0.00002 0.00002 2.02279 A15 1.91043 -0.00000 0.00000 -0.00003 -0.00003 1.91040 A16 2.00814 -0.00001 0.00000 -0.00002 -0.00002 2.00812 A17 1.75653 0.00000 0.00000 -0.00003 -0.00003 1.75650 A18 1.57875 -0.00000 0.00000 -0.00005 -0.00005 1.57870 A19 1.95501 -0.00000 0.00000 -0.00003 -0.00003 1.95499 A20 1.88444 -0.00000 0.00000 0.00004 0.00004 1.88449 A21 1.94513 0.00000 0.00000 0.00001 0.00001 1.94514 A22 1.88904 -0.00000 0.00000 -0.00003 -0.00003 1.88901 A23 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A24 1.88004 0.00000 0.00000 0.00001 0.00001 1.88005 A25 1.82291 -0.00007 0.00000 -0.00049 -0.00049 1.82242 A26 1.95593 -0.00000 0.00000 0.00010 0.00010 1.95602 A27 1.98500 0.00002 0.00000 -0.00000 -0.00000 1.98500 A28 1.94192 -0.00001 0.00000 -0.00001 -0.00001 1.94191 A29 1.87658 -0.00001 0.00000 -0.00003 -0.00003 1.87655 A30 1.82386 0.00000 0.00000 0.00001 0.00001 1.82387 A31 1.87120 -0.00001 0.00000 -0.00007 -0.00007 1.87113 A32 1.93086 0.00001 0.00000 0.00008 0.00008 1.93094 A33 1.94550 -0.00000 0.00000 -0.00006 -0.00006 1.94544 A34 1.92721 -0.00000 0.00000 -0.00003 -0.00003 1.92718 A35 1.88884 -0.00000 0.00000 -0.00002 -0.00002 1.88883 A36 1.88167 -0.00000 0.00000 0.00004 0.00004 1.88171 A37 1.88783 0.00000 0.00000 -0.00002 -0.00002 1.88781 A38 3.22924 -0.00004 0.00000 -0.00071 -0.00071 3.22853 A39 3.14996 -0.00004 0.00000 -0.00036 -0.00036 3.14960 D1 1.22960 0.00000 0.00000 -0.00143 -0.00143 1.22817 D2 -1.06969 -0.00000 0.00000 -0.00135 -0.00135 -1.07104 D3 -3.02613 -0.00001 0.00000 -0.00147 -0.00147 -3.02760 D4 -0.86809 0.00000 0.00000 -0.00147 -0.00147 -0.86956 D5 3.11580 -0.00000 0.00000 -0.00138 -0.00138 3.11441 D6 1.15936 -0.00001 0.00000 -0.00151 -0.00151 1.15785 D7 -2.95178 0.00000 0.00000 -0.00149 -0.00149 -2.95326 D8 1.03211 -0.00000 0.00000 -0.00140 -0.00140 1.03071 D9 -0.92432 -0.00001 0.00000 -0.00153 -0.00153 -0.92585 D10 -3.07975 0.00000 0.00000 0.00047 0.00047 -3.07929 D11 0.68155 0.00001 0.00000 0.00037 0.00037 0.68193 D12 -1.07115 0.00001 0.00000 0.00044 0.00044 -1.07071 D13 -0.77612 -0.00000 0.00000 0.00033 0.00033 -0.77579 D14 2.98519 0.00000 0.00000 0.00023 0.00023 2.98543 D15 1.23249 0.00001 0.00000 0.00030 0.00030 1.23279 D16 1.14174 -0.00000 0.00000 0.00046 0.00046 1.14221 D17 -1.38013 0.00000 0.00000 0.00037 0.00037 -1.37976 D18 -3.13284 0.00000 0.00000 0.00043 0.00043 -3.13240 D19 -1.56474 0.00001 0.00000 0.00061 0.00061 -1.56413 D20 0.61894 -0.00001 0.00000 0.00042 0.00042 0.61936 D21 2.66778 0.00000 0.00000 0.00044 0.00044 2.66822 D22 3.02626 -0.00000 0.00000 0.00053 0.00053 3.02678 D23 -1.17868 -0.00000 0.00000 0.00050 0.00050 -1.17817 D24 0.88274 -0.00000 0.00000 0.00055 0.00055 0.88329 D25 -0.73010 -0.00000 0.00000 0.00063 0.00063 -0.72947 D26 1.34815 -0.00000 0.00000 0.00061 0.00061 1.34875 D27 -2.87362 -0.00000 0.00000 0.00065 0.00065 -2.87296 D28 0.93762 -0.00000 0.00000 0.00056 0.00056 0.93818 D29 3.01588 -0.00000 0.00000 0.00054 0.00054 3.01641 D30 -1.20589 -0.00000 0.00000 0.00058 0.00058 -1.20531 D31 1.99292 -0.00001 0.00000 -0.00303 -0.00303 1.98988 D32 -2.15726 -0.00001 0.00000 -0.00300 -0.00300 -2.16026 D33 -0.04202 -0.00001 0.00000 -0.00310 -0.00310 -0.04512 D34 1.03177 0.00000 0.00000 0.00061 0.00061 1.03238 D35 3.13441 0.00000 0.00000 0.00060 0.00060 3.13501 D36 -1.04990 0.00000 0.00000 0.00053 0.00053 -1.04937 D37 -3.07517 0.00001 0.00000 0.00071 0.00071 -3.07446 D38 -0.97253 0.00001 0.00000 0.00070 0.00070 -0.97183 D39 1.12635 0.00001 0.00000 0.00062 0.00062 1.12698 D40 -1.12250 0.00001 0.00000 0.00067 0.00067 -1.12183 D41 0.98013 0.00001 0.00000 0.00067 0.00067 0.98080 D42 3.07901 0.00001 0.00000 0.00059 0.00059 3.07960 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006161 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-1.259581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350463 -0.198907 -0.086381 2 1 0 -0.470808 -0.116694 0.997463 3 1 0 0.701482 -0.420315 -0.288352 4 6 0 -0.788510 1.074898 -0.796334 5 6 0 0.036283 2.239130 -0.637233 6 6 0 -0.395903 3.536281 -1.250047 7 1 0 0.253797 4.360434 -0.961218 8 1 0 -0.348561 3.427949 -2.339500 9 1 0 -1.425730 3.779059 -0.985020 10 1 0 1.106613 2.064973 -0.637844 11 1 0 -1.846625 1.300885 -0.629785 12 1 0 -0.937846 -1.053852 -0.428836 13 1 0 -0.747433 0.854080 -1.996751 14 8 0 -0.728916 0.458940 -3.443591 15 6 0 0.549718 0.766558 -3.867918 16 1 0 1.128439 -0.140965 -4.140794 17 6 0 0.588970 1.719013 -5.071594 18 1 0 0.089213 2.662998 -4.832931 19 1 0 1.619237 1.943031 -5.372568 20 1 0 0.072637 1.273952 -5.927612 21 1 0 1.143505 1.241537 -3.051744 22 17 0 0.113405 2.817105 1.556524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093600 0.000000 3 H 1.093802 1.766287 0.000000 4 C 1.522661 2.176818 2.171125 0.000000 5 C 2.529236 2.911920 2.763486 1.435630 0.000000 6 C 3.912520 4.289655 4.217080 2.533457 1.498308 7 H 4.681673 4.940259 4.848580 3.450846 2.156898 8 H 4.269735 4.869781 4.485414 2.848116 2.111660 9 H 4.217578 4.474261 4.758689 2.784625 2.151702 10 H 2.748151 3.149946 2.542230 2.144028 1.084406 11 H 2.187045 2.559364 3.093858 1.094722 2.103736 12 H 1.092348 1.769384 1.763095 2.165394 3.440361 13 H 2.217178 3.159785 2.577220 1.221248 2.093051 14 O 3.441925 4.485637 3.574166 2.718626 3.410316 15 C 4.005305 5.049113 3.774254 3.364603 3.587396 16 H 4.316106 5.381437 3.886083 4.042082 4.374082 17 C 5.423403 6.428562 5.241068 4.537641 4.498838 18 H 5.559995 6.483348 5.525838 4.425672 4.217386 19 H 6.034185 7.013420 5.681279 5.243359 5.001682 20 H 6.038899 7.084200 5.921760 5.206842 5.377825 21 H 3.619419 4.565838 3.254761 2.974445 2.837427 22 Cl 3.465637 3.043194 3.772306 3.063442 2.269928 6 7 8 9 10 6 C 0.000000 7 H 1.088467 0.000000 8 H 1.095849 1.769753 0.000000 9 H 1.090745 1.777463 1.765838 0.000000 10 H 2.190227 2.470022 2.621234 3.077561 0.000000 11 H 2.736114 3.725918 3.113153 2.538640 3.050493 12 H 4.694402 5.569375 4.907589 4.889212 3.735045 13 H 2.806304 3.790687 2.627048 3.168468 2.598148 14 O 3.793753 4.727532 3.190408 4.189667 3.717623 15 C 3.926680 4.631676 3.197808 4.613963 3.525534 16 H 4.919571 5.580080 4.261847 5.643516 4.139721 17 C 4.344728 4.897412 3.356154 5.000289 4.477251 18 H 3.719545 4.230666 2.644616 4.283347 4.357922 19 H 4.857409 5.212320 3.908544 5.647424 4.763954 20 H 5.217018 5.850150 4.206146 5.740198 5.447610 21 H 3.298748 3.858678 2.741159 4.160689 2.550748 22 Cl 2.941674 2.956450 3.970584 3.123097 2.523374 11 12 13 14 15 11 H 0.000000 12 H 2.532004 0.000000 13 H 1.810097 2.476856 0.000000 14 O 3.142555 3.379488 1.499942 0.000000 15 C 4.063677 4.165816 2.278493 1.381878 0.000000 16 H 4.822563 4.345288 3.017603 2.072617 1.110394 17 C 5.082974 5.619177 3.462477 2.444381 1.535431 18 H 4.823822 5.853706 3.466422 2.730837 2.177108 19 H 5.909192 6.321429 4.264163 3.381908 2.189048 20 H 5.634825 6.056094 4.037385 2.734426 2.174257 21 H 3.848413 4.059616 2.199723 2.066873 1.115495 22 Cl 3.304632 4.475611 4.149731 5.592101 5.815469 16 17 18 19 20 16 H 0.000000 17 C 2.148705 0.000000 18 H 3.069406 1.094452 0.000000 19 H 2.470058 1.096458 1.774975 0.000000 20 H 2.511857 1.094278 1.768629 1.774180 0.000000 21 H 1.759991 2.148322 2.510918 2.470757 3.068946 22 Cl 6.499223 6.735274 6.391358 7.144498 7.641680 21 22 21 H 0.000000 22 Cl 4.977916 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 -0.784863 2.161455 -0.127582 2 1 0 -1.860947 2.353827 -0.095995 3 1 0 -0.479271 2.152679 -1.177791 4 6 0 -0.430734 0.848392 0.557220 5 6 0 -0.824227 -0.367292 -0.097234 6 6 0 -0.569542 -1.681187 0.576371 7 1 0 -1.015227 -2.511818 0.032148 8 1 0 0.514438 -1.837734 0.613321 9 1 0 -0.940223 -1.681941 1.602197 10 1 0 -0.724163 -0.377728 -1.176962 11 1 0 -0.703465 0.845589 1.617421 12 1 0 -0.276426 2.998851 0.355620 13 1 0 0.787756 0.774985 0.593836 14 8 0 2.286127 0.815287 0.649398 15 6 0 2.690376 0.210324 -0.525417 16 1 0 3.206413 0.921156 -1.204681 17 6 0 3.626329 -0.988192 -0.313058 18 1 0 3.138760 -1.754982 0.296971 19 1 0 3.918221 -1.443298 -1.266944 20 1 0 4.536144 -0.674511 0.207794 21 1 0 1.815995 -0.154097 -1.114471 22 17 0 -3.085356 -0.425545 -0.288203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4731899 0.6441780 0.5503579 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 446.6126333387 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 -0.000049 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1187 927. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1423 765. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720171361 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000003300 -0.000001188 -0.000000164 2 1 0.000003310 -0.000004587 -0.000003020 3 1 0.000002463 -0.000002656 -0.000004576 4 6 -0.000009064 -0.000003091 -0.000007935 5 6 -0.000006215 0.000000547 0.000004316 6 6 -0.000003840 -0.000001977 0.000007333 7 1 -0.000009590 -0.000000661 0.000008273 8 1 0.000002507 -0.000000393 -0.000001094 9 1 -0.000007988 -0.000007977 -0.000002934 10 1 -0.000002870 -0.000000995 -0.000007026 11 1 -0.000002107 -0.000009622 -0.000003562 12 1 0.000003109 -0.000004032 -0.000003957 13 1 0.000008960 0.000002692 0.000017406 14 8 -0.000000827 -0.000003338 -0.000015883 15 6 0.000003104 -0.000004930 -0.000001894 16 1 0.000010744 0.000008490 -0.000000428 17 6 0.000001784 0.000009167 0.000002199 18 1 0.000005737 0.000006853 0.000004414 19 1 0.000001970 0.000003884 -0.000001675 20 1 -0.000001344 0.000007673 0.000000428 21 1 -0.000001169 0.000010713 0.000007568 22 17 -0.000001976 -0.000004571 0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017406 RMS 0.000005830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016574 RMS 0.000003627 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 8 9 14 15 17 18 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 --- -0.02428 0.00140 0.00272 0.00293 0.00504 Eigenvalues --- 0.00748 0.00894 0.01657 0.02554 0.03186 Eigenvalues --- 0.03748 0.04065 0.04324 0.04361 0.04406 Eigenvalues --- 0.04461 0.04489 0.04802 0.04868 0.04987 Eigenvalues --- 0.05824 0.06190 0.06585 0.08858 0.09569 Eigenvalues --- 0.09856 0.11373 0.11593 0.11779 0.11990 Eigenvalues --- 0.12241 0.12432 0.13126 0.13545 0.14630 Eigenvalues --- 0.15067 0.15728 0.15824 0.17050 0.19320 Eigenvalues --- 0.22077 0.22999 0.25992 0.26957 0.27325 Eigenvalues --- 0.29649 0.30302 0.32418 0.32481 0.32741 Eigenvalues --- 0.32960 0.33047 0.33075 0.33414 0.33886 Eigenvalues --- 0.34043 0.34690 0.35155 0.37717 0.40087 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 R5 1 -0.62973 0.60039 0.25036 0.13329 -0.12167 D11 D23 A18 D22 D24 1 -0.12094 -0.09328 -0.09292 -0.08824 -0.08620 RFO step: Lambda0=2.765758707D-09 Lambda=-4.74025763D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052062 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 R2 2.06699 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.87741 -0.00000 0.00000 -0.00000 -0.00000 2.87741 R4 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R5 2.71295 -0.00000 0.00000 -0.00003 -0.00003 2.71292 R6 2.06873 0.00000 0.00000 -0.00000 -0.00000 2.06872 R7 2.30782 -0.00001 0.00000 0.00003 0.00003 2.30785 R8 2.83139 -0.00000 0.00000 -0.00002 -0.00002 2.83138 R9 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R10 4.28954 0.00000 0.00000 0.00020 0.00020 4.28974 R11 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R12 2.07085 0.00000 0.00000 0.00000 0.00000 2.07086 R13 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R14 2.83448 0.00001 0.00000 -0.00006 -0.00006 2.83442 R15 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R16 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 R17 2.90154 0.00000 0.00000 0.00000 0.00000 2.90155 R18 2.10798 0.00001 0.00000 0.00000 0.00000 2.10798 R19 2.06821 0.00000 0.00000 -0.00000 -0.00000 2.06821 R20 2.07201 -0.00000 0.00000 0.00000 0.00000 2.07201 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87974 0.00000 0.00000 0.00001 0.00001 1.87975 A2 1.94717 0.00000 0.00000 -0.00001 -0.00001 1.94716 A3 1.88638 0.00000 0.00000 0.00000 0.00000 1.88638 A4 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A5 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A6 1.93252 -0.00000 0.00000 -0.00001 -0.00001 1.93250 A7 2.05044 -0.00000 0.00000 0.00002 0.00002 2.05046 A8 1.96040 -0.00000 0.00000 0.00001 0.00001 1.96041 A9 1.87273 0.00000 0.00000 -0.00005 -0.00005 1.87268 A10 1.95092 0.00000 0.00000 0.00003 0.00003 1.95095 A11 1.80929 -0.00001 0.00000 -0.00005 -0.00005 1.80924 A12 1.79197 0.00000 0.00000 0.00003 0.00003 1.79201 A13 2.08407 0.00000 0.00000 0.00003 0.00003 2.08410 A14 2.02279 0.00000 0.00000 0.00000 0.00000 2.02279 A15 1.91040 0.00000 0.00000 -0.00001 -0.00001 1.91039 A16 2.00812 -0.00000 0.00000 -0.00002 -0.00002 2.00809 A17 1.75650 0.00000 0.00000 0.00002 0.00002 1.75652 A18 1.57870 -0.00000 0.00000 -0.00003 -0.00003 1.57867 A19 1.95499 -0.00000 0.00000 -0.00001 -0.00001 1.95498 A20 1.88449 -0.00000 0.00000 -0.00001 -0.00001 1.88447 A21 1.94514 0.00000 0.00000 0.00001 0.00001 1.94515 A22 1.88901 0.00000 0.00000 -0.00003 -0.00003 1.88898 A23 1.90769 0.00000 0.00000 0.00002 0.00002 1.90771 A24 1.88005 0.00000 0.00000 0.00001 0.00001 1.88006 A25 1.82242 -0.00002 0.00000 0.00006 0.00006 1.82248 A26 1.95602 0.00000 0.00000 0.00003 0.00003 1.95605 A27 1.98500 -0.00000 0.00000 -0.00005 -0.00005 1.98495 A28 1.94191 -0.00000 0.00000 0.00000 0.00000 1.94191 A29 1.87655 0.00000 0.00000 0.00002 0.00002 1.87657 A30 1.82387 0.00000 0.00000 0.00001 0.00001 1.82388 A31 1.87113 -0.00000 0.00000 -0.00001 -0.00001 1.87112 A32 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A33 1.94544 -0.00000 0.00000 0.00000 0.00000 1.94545 A34 1.92718 -0.00000 0.00000 -0.00001 -0.00001 1.92717 A35 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88883 A36 1.88171 0.00000 0.00000 0.00002 0.00002 1.88173 A37 1.88781 -0.00000 0.00000 -0.00000 -0.00000 1.88781 A38 3.22853 -0.00001 0.00000 0.00000 0.00000 3.22853 A39 3.14960 -0.00000 0.00000 0.00005 0.00005 3.14965 D1 1.22817 0.00000 0.00000 -0.00052 -0.00052 1.22765 D2 -1.07104 -0.00000 0.00000 -0.00059 -0.00059 -1.07164 D3 -3.02760 -0.00000 0.00000 -0.00061 -0.00061 -3.02821 D4 -0.86956 0.00000 0.00000 -0.00054 -0.00054 -0.87010 D5 3.11441 -0.00000 0.00000 -0.00061 -0.00061 3.11380 D6 1.15785 -0.00001 0.00000 -0.00063 -0.00063 1.15723 D7 -2.95326 0.00000 0.00000 -0.00053 -0.00053 -2.95380 D8 1.03071 -0.00000 0.00000 -0.00061 -0.00061 1.03011 D9 -0.92585 -0.00000 0.00000 -0.00062 -0.00062 -0.92647 D10 -3.07929 -0.00000 0.00000 -0.00000 -0.00000 -3.07929 D11 0.68193 0.00000 0.00000 -0.00001 -0.00001 0.68192 D12 -1.07071 0.00000 0.00000 0.00003 0.00003 -1.07068 D13 -0.77579 -0.00000 0.00000 0.00006 0.00006 -0.77573 D14 2.98543 0.00000 0.00000 0.00005 0.00005 2.98548 D15 1.23279 0.00000 0.00000 0.00009 0.00009 1.23288 D16 1.14221 -0.00000 0.00000 0.00008 0.00008 1.14229 D17 -1.37976 0.00000 0.00000 0.00008 0.00008 -1.37969 D18 -3.13240 0.00000 0.00000 0.00012 0.00012 -3.13229 D19 -1.56413 0.00000 0.00000 0.00036 0.00036 -1.56377 D20 0.61936 0.00000 0.00000 0.00035 0.00035 0.61971 D21 2.66822 0.00000 0.00000 0.00037 0.00037 2.66859 D22 3.02678 -0.00000 0.00000 -0.00085 -0.00085 3.02593 D23 -1.17817 -0.00000 0.00000 -0.00089 -0.00089 -1.17907 D24 0.88329 -0.00000 0.00000 -0.00088 -0.00088 0.88241 D25 -0.72947 -0.00000 0.00000 -0.00084 -0.00084 -0.73031 D26 1.34875 -0.00000 0.00000 -0.00088 -0.00088 1.34787 D27 -2.87296 -0.00000 0.00000 -0.00087 -0.00087 -2.87383 D28 0.93818 -0.00000 0.00000 -0.00087 -0.00087 0.93731 D29 3.01641 -0.00000 0.00000 -0.00091 -0.00091 3.01550 D30 -1.20531 -0.00001 0.00000 -0.00090 -0.00090 -1.20621 D31 1.98988 0.00000 0.00000 -0.00057 -0.00057 1.98932 D32 -2.16026 0.00000 0.00000 -0.00055 -0.00055 -2.16081 D33 -0.04512 0.00000 0.00000 -0.00060 -0.00060 -0.04572 D34 1.03238 0.00000 0.00000 0.00031 0.00031 1.03269 D35 3.13501 0.00000 0.00000 0.00031 0.00031 3.13531 D36 -1.04937 0.00000 0.00000 0.00030 0.00030 -1.04907 D37 -3.07446 0.00000 0.00000 0.00033 0.00033 -3.07413 D38 -0.97183 0.00000 0.00000 0.00032 0.00032 -0.97150 D39 1.12698 0.00000 0.00000 0.00032 0.00032 1.12729 D40 -1.12183 0.00001 0.00000 0.00034 0.00034 -1.12149 D41 0.98080 0.00000 0.00000 0.00034 0.00034 0.98114 D42 3.07960 0.00000 0.00000 0.00033 0.00033 3.07994 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-2.231841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350377 -0.198912 -0.086543 2 1 0 -0.470141 -0.116659 0.997363 3 1 0 0.701412 -0.420550 -0.289072 4 6 0 -0.788544 1.074975 -0.796270 5 6 0 0.036188 2.239220 -0.637088 6 6 0 -0.396087 3.536443 -1.249668 7 1 0 0.253113 4.360723 -0.960085 8 1 0 -0.347943 3.428561 -2.339133 9 1 0 -1.426189 3.778721 -0.985254 10 1 0 1.106529 2.065126 -0.637813 11 1 0 -1.846670 1.300856 -0.629658 12 1 0 -0.938125 -1.053730 -0.428687 13 1 0 -0.747449 0.854308 -1.996729 14 8 0 -0.729011 0.459377 -3.443596 15 6 0 0.549702 0.766665 -3.867926 16 1 0 1.128357 -0.141023 -4.140391 17 6 0 0.589112 1.718653 -5.071969 18 1 0 0.089709 2.662897 -4.833591 19 1 0 1.619414 1.942208 -5.373170 20 1 0 0.072515 1.273428 -5.927743 21 1 0 1.143463 1.241928 -3.051898 22 17 0 0.113525 2.816872 1.556857 --------------------------------------------------------------------- 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 2.911694 2.763696 1.435615 0.000000 6 C 3.912522 4.289497 4.217231 2.533460 1.498300 7 H 4.681618 4.939803 4.848897 3.450801 2.156886 8 H 4.269980 4.869879 4.485482 2.848495 2.111646 9 H 4.217418 4.474236 4.758701 2.784340 2.151704 10 H 2.748153 3.149583 2.542504 2.144017 1.084407 11 H 2.187045 2.559566 3.093857 1.094720 2.103744 12 H 1.092348 1.769387 1.763091 2.165382 3.440384 13 H 2.217148 3.159788 2.576927 1.221263 2.093010 14 O 3.441876 4.485638 3.573710 2.718610 3.410259 15 C 4.005164 5.048899 3.773684 3.364674 3.587539 16 H 4.315517 5.380734 3.884981 4.041819 4.373960 17 C 5.423483 6.428622 5.240697 4.538046 4.499432 18 H 5.560403 6.483779 5.525801 4.426374 4.218176 19 H 6.034310 7.013477 5.680969 5.243889 5.002529 20 H 6.038728 7.084060 5.921122 5.206997 5.378207 21 H 3.619518 4.565741 3.254604 2.974623 2.837597 22 Cl 3.465678 3.042911 3.772793 3.063518 2.270034 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.095851 1.769737 0.000000 9 H 1.090745 1.777474 1.765847 0.000000 10 H 2.190204 2.470211 2.620865 3.077626 0.000000 11 H 2.736139 3.725729 3.113779 2.538321 3.050501 12 H 4.694412 5.569357 4.908060 4.888820 3.735185 13 H 2.806314 3.790870 2.627474 3.167958 2.598070 14 O 3.793744 4.727885 3.190784 4.188980 3.717534 15 C 3.927017 4.632576 3.198229 4.613722 3.525577 16 H 4.919752 5.580870 4.262149 5.643136 4.139519 17 C 4.345683 4.899084 3.357119 5.000656 4.477668 18 H 3.720696 4.232418 2.645770 4.284006 4.358417 19 H 4.858713 5.214529 3.909619 5.648211 4.764637 20 H 5.217778 5.851634 4.207077 5.740279 5.447874 21 H 3.298946 3.859441 2.741111 4.160463 2.550848 22 Cl 2.941780 2.956004 3.970624 3.123812 2.523441 11 12 13 14 15 11 H 0.000000 12 H 2.531781 0.000000 13 H 1.810130 2.477039 0.000000 14 O 3.142530 3.379778 1.499912 0.000000 15 C 4.063784 4.166034 2.278522 1.381879 0.000000 16 H 4.822348 4.345127 3.017386 2.072635 1.110394 17 C 5.083475 5.619487 3.462743 2.444345 1.535433 18 H 4.824704 5.854309 3.466931 2.730913 2.177108 19 H 5.909820 6.321754 4.264496 3.381885 2.189051 20 H 5.635044 6.056127 4.037434 2.734247 2.174249 21 H 3.848586 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 H 0.000000 17 C 2.148724 0.000000 18 H 3.069410 1.094451 0.000000 19 H 2.469966 1.096459 1.774975 0.000000 20 H 2.511991 1.094279 1.768640 1.774181 0.000000 21 H 1.759999 2.148316 2.510773 2.470876 3.068943 22 Cl 6.499050 6.735993 6.392347 7.145489 7.642194 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 -0.784691 2.161374 -0.127521 2 1 0 -1.860818 2.353595 -0.096487 3 1 0 -0.478520 2.152775 -1.177562 4 6 0 -0.430764 0.848280 0.557322 5 6 0 -0.824316 -0.367366 -0.097133 6 6 0 -0.569837 -1.681287 0.576481 7 1 0 -1.016292 -2.511767 0.032664 8 1 0 0.514092 -1.838373 0.612692 9 1 0 -0.939809 -1.681719 1.602564 10 1 0 -0.724166 -0.377834 -1.176855 11 1 0 -0.703522 0.845535 1.617514 12 1 0 -0.276623 2.998771 0.356067 13 1 0 0.787733 0.774746 0.593932 14 8 0 2.286074 0.814893 0.649593 15 6 0 2.690416 0.210302 -0.525382 16 1 0 3.206066 0.921445 -1.204613 17 6 0 3.626881 -0.987863 -0.313282 18 1 0 3.139571 -1.755069 0.296429 19 1 0 3.919110 -1.442529 -1.267276 20 1 0 4.536482 -0.673927 0.207790 21 1 0 1.816110 -0.154416 -1.114365 22 17 0 -3.085538 -0.425353 -0.288361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4733849 0.6440853 0.5503136 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 446.6038413964 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 : 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. 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-1704971/262097/Gau-443578.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000007 0.000007 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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1233 915. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1162 558. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720171369 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000002666 -0.000002607 -0.000000501 2 1 0.000002030 -0.000005227 -0.000003236 3 1 0.000003184 -0.000001493 -0.000003088 4 6 -0.000003935 -0.000001630 -0.000002548 5 6 -0.000004346 -0.000003284 -0.000000351 6 6 -0.000004523 -0.000002340 0.000006520 7 1 -0.000008435 -0.000000837 0.000006010 8 1 -0.000000203 -0.000000990 -0.000001187 9 1 -0.000007250 -0.000006330 -0.000000603 10 1 -0.000002729 0.000000298 -0.000003371 11 1 -0.000001312 -0.000007647 -0.000004079 12 1 0.000004292 -0.000004345 -0.000004734 13 1 0.000003511 0.000002573 0.000004755 14 8 -0.000000366 -0.000007104 -0.000006467 15 6 0.000002407 0.000003008 -0.000002188 16 1 0.000009055 0.000007826 -0.000002252 17 6 0.000004380 0.000008159 0.000003095 18 1 0.000004295 0.000006051 0.000003573 19 1 0.000001696 0.000004795 -0.000000987 20 1 -0.000000282 0.000007578 0.000000611 21 1 -0.000000529 0.000007905 0.000006767 22 17 -0.000003606 -0.000004358 0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009055 RMS 0.000004383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019002 RMS 0.000003393 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 8 9 14 15 17 18 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 --- -0.02466 0.00168 0.00200 0.00285 0.00474 Eigenvalues --- 0.00735 0.00930 0.01608 0.02566 0.03169 Eigenvalues --- 0.03755 0.04066 0.04323 0.04360 0.04404 Eigenvalues --- 0.04461 0.04486 0.04799 0.04860 0.04982 Eigenvalues --- 0.05812 0.06184 0.06590 0.08851 0.09572 Eigenvalues --- 0.09858 0.11359 0.11593 0.11779 0.11991 Eigenvalues --- 0.12241 0.12432 0.13120 0.13544 0.14642 Eigenvalues --- 0.15069 0.15730 0.15830 0.17054 0.19325 Eigenvalues --- 0.22151 0.23067 0.26006 0.26969 0.27321 Eigenvalues --- 0.29653 0.30308 0.32418 0.32481 0.32741 Eigenvalues --- 0.32960 0.33048 0.33081 0.33415 0.33887 Eigenvalues --- 0.34043 0.34690 0.35156 0.37729 0.40084 Eigenvectors required to have negative eigenvalues: R14 R10 R7 D13 D11 1 -0.63348 0.59859 0.25267 0.13168 -0.12308 R5 A18 D27 D25 D17 1 -0.12220 -0.09232 0.08733 0.08443 -0.08320 RFO step: Lambda0=1.385630170D-10 Lambda=-3.13779534D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037583 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.87741 0.00000 0.00000 0.00000 0.00000 2.87741 R4 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 R5 2.71292 -0.00000 0.00000 -0.00000 -0.00000 2.71291 R6 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 R7 2.30785 -0.00001 0.00000 -0.00003 -0.00003 2.30783 R8 2.83138 -0.00000 0.00000 -0.00002 -0.00002 2.83136 R9 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R10 4.28974 0.00000 0.00000 0.00008 0.00008 4.28983 R11 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R12 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 R13 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R14 2.83442 -0.00000 0.00000 0.00009 0.00009 2.83451 R15 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R16 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 R17 2.90155 -0.00000 0.00000 0.00001 0.00001 2.90155 R18 2.10798 0.00001 0.00000 0.00001 0.00001 2.10799 R19 2.06821 -0.00000 0.00000 -0.00000 -0.00000 2.06821 R20 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87975 -0.00000 0.00000 0.00000 0.00000 1.87976 A2 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A3 1.88638 0.00000 0.00000 0.00000 0.00000 1.88639 A4 1.93899 -0.00000 0.00000 0.00000 0.00000 1.93899 A5 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A6 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A7 2.05046 -0.00000 0.00000 -0.00001 -0.00001 2.05045 A8 1.96041 -0.00000 0.00000 -0.00000 -0.00000 1.96041 A9 1.87268 0.00001 0.00000 -0.00001 -0.00001 1.87267 A10 1.95095 0.00000 0.00000 0.00001 0.00001 1.95096 A11 1.80924 -0.00001 0.00000 -0.00002 -0.00002 1.80922 A12 1.79201 0.00000 0.00000 0.00004 0.00004 1.79204 A13 2.08410 -0.00000 0.00000 0.00001 0.00001 2.08411 A14 2.02279 0.00000 0.00000 0.00000 0.00000 2.02279 A15 1.91039 0.00000 0.00000 -0.00003 -0.00003 1.91036 A16 2.00809 -0.00000 0.00000 -0.00004 -0.00004 2.00805 A17 1.75652 0.00000 0.00000 0.00005 0.00005 1.75657 A18 1.57867 -0.00000 0.00000 0.00002 0.00002 1.57869 A19 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A20 1.88447 -0.00000 0.00000 -0.00002 -0.00002 1.88445 A21 1.94515 0.00000 0.00000 0.00002 0.00002 1.94517 A22 1.88898 0.00000 0.00000 -0.00004 -0.00004 1.88895 A23 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A24 1.88006 0.00000 0.00000 0.00002 0.00002 1.88008 A25 1.82248 -0.00002 0.00000 -0.00007 -0.00007 1.82241 A26 1.95605 -0.00000 0.00000 0.00000 0.00000 1.95605 A27 1.98495 0.00000 0.00000 0.00002 0.00002 1.98497 A28 1.94191 -0.00000 0.00000 -0.00001 -0.00001 1.94191 A29 1.87657 -0.00000 0.00000 -0.00001 -0.00001 1.87656 A30 1.82388 0.00000 0.00000 0.00000 0.00000 1.82388 A31 1.87112 -0.00000 0.00000 -0.00001 -0.00001 1.87111 A32 1.93094 -0.00000 0.00000 0.00003 0.00003 1.93097 A33 1.94545 0.00000 0.00000 -0.00001 -0.00001 1.94544 A34 1.92717 -0.00000 0.00000 -0.00001 -0.00001 1.92716 A35 1.88883 0.00000 0.00000 -0.00000 -0.00000 1.88882 A36 1.88173 0.00000 0.00000 -0.00000 -0.00000 1.88172 A37 1.88781 -0.00000 0.00000 -0.00000 -0.00000 1.88781 A38 3.22853 -0.00001 0.00000 -0.00004 -0.00004 3.22849 A39 3.14965 -0.00001 0.00000 -0.00017 -0.00017 3.14947 D1 1.22765 0.00000 0.00000 0.00005 0.00005 1.22770 D2 -1.07164 -0.00000 0.00000 0.00005 0.00005 -1.07158 D3 -3.02821 -0.00000 0.00000 0.00002 0.00002 -3.02820 D4 -0.87010 0.00000 0.00000 0.00005 0.00005 -0.87004 D5 3.11380 -0.00000 0.00000 0.00005 0.00005 3.11386 D6 1.15723 -0.00000 0.00000 0.00002 0.00002 1.15724 D7 -2.95380 0.00000 0.00000 0.00005 0.00005 -2.95374 D8 1.03011 -0.00000 0.00000 0.00005 0.00005 1.03016 D9 -0.92647 -0.00000 0.00000 0.00002 0.00002 -0.92646 D10 -3.07929 -0.00000 0.00000 0.00001 0.00001 -3.07928 D11 0.68192 0.00000 0.00000 0.00008 0.00008 0.68200 D12 -1.07068 0.00000 0.00000 0.00007 0.00007 -1.07061 D13 -0.77573 -0.00000 0.00000 0.00001 0.00001 -0.77572 D14 2.98548 0.00000 0.00000 0.00007 0.00007 2.98555 D15 1.23288 0.00000 0.00000 0.00006 0.00006 1.23294 D16 1.14229 -0.00000 0.00000 0.00005 0.00005 1.14233 D17 -1.37969 -0.00000 0.00000 0.00011 0.00011 -1.37958 D18 -3.13229 -0.00000 0.00000 0.00010 0.00010 -3.13219 D19 -1.56377 0.00000 0.00000 0.00017 0.00017 -1.56361 D20 0.61971 -0.00000 0.00000 0.00010 0.00010 0.61981 D21 2.66859 -0.00000 0.00000 0.00013 0.00013 2.66872 D22 3.02593 -0.00000 0.00000 -0.00100 -0.00100 3.02494 D23 -1.17907 -0.00000 0.00000 -0.00106 -0.00106 -1.18013 D24 0.88241 -0.00000 0.00000 -0.00104 -0.00104 0.88137 D25 -0.73031 -0.00000 0.00000 -0.00104 -0.00104 -0.73135 D26 1.34787 -0.00000 0.00000 -0.00111 -0.00111 1.34677 D27 -2.87383 -0.00000 0.00000 -0.00109 -0.00109 -2.87492 D28 0.93731 -0.00000 0.00000 -0.00101 -0.00101 0.93631 D29 3.01550 -0.00000 0.00000 -0.00107 -0.00107 3.01443 D30 -1.20621 -0.00000 0.00000 -0.00105 -0.00105 -1.20726 D31 1.98932 0.00000 0.00000 0.00013 0.00013 1.98945 D32 -2.16081 0.00001 0.00000 0.00013 0.00013 -2.16068 D33 -0.04572 0.00000 0.00000 0.00013 0.00013 -0.04559 D34 1.03269 0.00000 0.00000 0.00027 0.00027 1.03295 D35 3.13531 0.00000 0.00000 0.00027 0.00027 3.13559 D36 -1.04907 0.00000 0.00000 0.00026 0.00026 -1.04882 D37 -3.07413 0.00000 0.00000 0.00028 0.00028 -3.07386 D38 -0.97150 0.00000 0.00000 0.00028 0.00028 -0.97122 D39 1.12729 0.00000 0.00000 0.00027 0.00027 1.12756 D40 -1.12149 0.00000 0.00000 0.00027 0.00027 -1.12122 D41 0.98114 0.00000 0.00000 0.00028 0.00028 0.98142 D42 3.07994 0.00000 0.00000 0.00026 0.00026 3.08020 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.561970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5227 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0923 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4356 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0947 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2213 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4983 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,22) 2.27 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4999 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3819 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1104 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5354 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1155 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0945 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.702 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.564 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.0819 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.096 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.5073 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.7242 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4826 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.3231 -DE/DX = 0.0 ! ! A9 A(1,4,13) 107.2967 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.7815 -DE/DX = 0.0 ! ! A11 A(5,4,13) 103.662 -DE/DX = 0.0 ! ! A12 A(11,4,13) 102.6744 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4103 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.8972 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.4573 -DE/DX = 0.0 ! ! A16 A(6,5,10) 115.0552 -DE/DX = 0.0 ! ! A17 A(6,5,22) 100.6412 -DE/DX = 0.0 ! ! A18 A(10,5,22) 90.4511 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.0123 -DE/DX = 0.0 ! ! A20 A(5,6,8) 107.9724 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.4488 -DE/DX = 0.0 ! ! A22 A(7,6,8) 108.2308 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3035 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.7197 -DE/DX = 0.0 ! ! A25 A(13,14,15) 104.4203 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.0733 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.7293 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2634 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.5197 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.5008 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.2073 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.6348 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4658 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.4187 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2219 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.8149 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1636 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 184.9811 -DE/DX = 0.0 ! ! A39 L(4,13,14,8,-2) 180.4614 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 70.3391 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -61.4002 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -173.5038 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -49.853 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 178.4078 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 66.3042 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -169.2401 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 59.0207 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -53.0829 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -176.4305 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 39.0711 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -61.3455 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -44.4463 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 171.0552 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 70.6386 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 65.4482 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -79.0503 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) -179.4669 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -89.5975 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) 35.5067 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 152.8987 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 173.3732 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -67.5556 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 50.5583 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -41.8437 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 77.2275 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -164.6585 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 53.7042 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 172.7754 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -69.1107 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 113.9795 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -123.8053 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) -2.6193 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.1686 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.6403 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -60.1075 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -176.1349 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.6631 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.589 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.2564 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.2153 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.4675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350377 -0.198912 -0.086543 2 1 0 -0.470141 -0.116659 0.997363 3 1 0 0.701412 -0.420550 -0.289072 4 6 0 -0.788544 1.074975 -0.796270 5 6 0 0.036188 2.239220 -0.637088 6 6 0 -0.396087 3.536443 -1.249668 7 1 0 0.253113 4.360723 -0.960085 8 1 0 -0.347943 3.428561 -2.339133 9 1 0 -1.426189 3.778721 -0.985254 10 1 0 1.106529 2.065126 -0.637813 11 1 0 -1.846670 1.300856 -0.629658 12 1 0 -0.938125 -1.053730 -0.428687 13 1 0 -0.747449 0.854308 -1.996729 14 8 0 -0.729011 0.459377 -3.443596 15 6 0 0.549702 0.766665 -3.867926 16 1 0 1.128357 -0.141023 -4.140391 17 6 0 0.589112 1.718653 -5.071969 18 1 0 0.089709 2.662897 -4.833591 19 1 0 1.619414 1.942208 -5.373170 20 1 0 0.072515 1.273428 -5.927743 21 1 0 1.143463 1.241928 -3.051898 22 17 0 0.113525 2.816872 1.556857 --------------------------------------------------------------------- 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 2.911694 2.763696 1.435615 0.000000 6 C 3.912522 4.289497 4.217231 2.533460 1.498300 7 H 4.681618 4.939803 4.848897 3.450801 2.156886 8 H 4.269980 4.869879 4.485482 2.848495 2.111646 9 H 4.217418 4.474236 4.758701 2.784340 2.151704 10 H 2.748153 3.149583 2.542504 2.144017 1.084407 11 H 2.187045 2.559566 3.093857 1.094720 2.103744 12 H 1.092348 1.769387 1.763091 2.165382 3.440384 13 H 2.217148 3.159788 2.576927 1.221263 2.093010 14 O 3.441876 4.485638 3.573710 2.718610 3.410259 15 C 4.005164 5.048899 3.773684 3.364674 3.587539 16 H 4.315517 5.380734 3.884981 4.041819 4.373960 17 C 5.423483 6.428622 5.240697 4.538046 4.499432 18 H 5.560403 6.483779 5.525801 4.426374 4.218176 19 H 6.034310 7.013477 5.680969 5.243889 5.002529 20 H 6.038728 7.084060 5.921122 5.206997 5.378207 21 H 3.619518 4.565741 3.254604 2.974623 2.837597 22 Cl 3.465678 3.042911 3.772793 3.063518 2.270034 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.095851 1.769737 0.000000 9 H 1.090745 1.777474 1.765847 0.000000 10 H 2.190204 2.470211 2.620865 3.077626 0.000000 11 H 2.736139 3.725729 3.113779 2.538321 3.050501 12 H 4.694412 5.569357 4.908060 4.888820 3.735185 13 H 2.806314 3.790870 2.627474 3.167958 2.598070 14 O 3.793744 4.727885 3.190784 4.188980 3.717534 15 C 3.927017 4.632576 3.198229 4.613722 3.525577 16 H 4.919752 5.580870 4.262149 5.643136 4.139519 17 C 4.345683 4.899084 3.357119 5.000656 4.477668 18 H 3.720696 4.232418 2.645770 4.284006 4.358417 19 H 4.858713 5.214529 3.909619 5.648211 4.764637 20 H 5.217778 5.851634 4.207077 5.740279 5.447874 21 H 3.298946 3.859441 2.741111 4.160463 2.550848 22 Cl 2.941780 2.956004 3.970624 3.123812 2.523441 11 12 13 14 15 11 H 0.000000 12 H 2.531781 0.000000 13 H 1.810130 2.477039 0.000000 14 O 3.142530 3.379778 1.499912 0.000000 15 C 4.063784 4.166034 2.278522 1.381879 0.000000 16 H 4.822348 4.345127 3.017386 2.072635 1.110394 17 C 5.083475 5.619487 3.462743 2.444345 1.535433 18 H 4.824704 5.854309 3.466931 2.730913 2.177108 19 H 5.909820 6.321754 4.264496 3.381885 2.189051 20 H 5.635044 6.056127 4.037434 2.734247 2.174249 21 H 3.848586 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 H 0.000000 17 C 2.148724 0.000000 18 H 3.069410 1.094451 0.000000 19 H 2.469966 1.096459 1.774975 0.000000 20 H 2.511991 1.094279 1.768640 1.774181 0.000000 21 H 1.759999 2.148316 2.510773 2.470876 3.068943 22 Cl 6.499050 6.735993 6.392347 7.145489 7.642194 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 -0.784691 2.161374 -0.127521 2 1 0 -1.860818 2.353595 -0.096487 3 1 0 -0.478520 2.152775 -1.177562 4 6 0 -0.430764 0.848280 0.557322 5 6 0 -0.824316 -0.367366 -0.097133 6 6 0 -0.569837 -1.681287 0.576481 7 1 0 -1.016292 -2.511767 0.032664 8 1 0 0.514092 -1.838373 0.612692 9 1 0 -0.939809 -1.681719 1.602564 10 1 0 -0.724166 -0.377834 -1.176855 11 1 0 -0.703522 0.845535 1.617514 12 1 0 -0.276623 2.998771 0.356067 13 1 0 0.787733 0.774746 0.593932 14 8 0 2.286074 0.814893 0.649593 15 6 0 2.690416 0.210302 -0.525382 16 1 0 3.206066 0.921445 -1.204613 17 6 0 3.626881 -0.987863 -0.313282 18 1 0 3.139571 -1.755069 0.296429 19 1 0 3.919110 -1.442529 -1.267276 20 1 0 4.536482 -0.673927 0.207790 21 1 0 1.816110 -0.154416 -1.114365 22 17 0 -3.085538 -0.425353 -0.288361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4733849 0.6440853 0.5503136 ********************************************************************** 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 -- -101.47650 -19.02249 -10.22435 -10.17540 -10.16329 Alpha occ. eigenvalues -- -10.14891 -10.14472 -10.13653 -9.39045 -7.15142 Alpha occ. eigenvalues -- -7.14727 -7.14710 -0.90866 -0.81119 -0.73660 Alpha occ. eigenvalues -- -0.72291 -0.70370 -0.63673 -0.56730 -0.55648 Alpha occ. eigenvalues -- -0.46207 -0.43985 -0.43550 -0.42208 -0.41311 Alpha occ. eigenvalues -- -0.39937 -0.37619 -0.36103 -0.35591 -0.34797 Alpha occ. eigenvalues -- -0.34008 -0.33461 -0.31516 -0.28291 -0.26815 Alpha occ. eigenvalues -- -0.26675 -0.19811 -0.18781 Alpha virt. eigenvalues -- -0.03728 0.01124 0.02130 0.02687 0.03023 Alpha virt. eigenvalues -- 0.04741 0.04977 0.05853 0.05927 0.06568 Alpha virt. eigenvalues -- 0.07595 0.08162 0.08676 0.08824 0.09525 Alpha virt. eigenvalues -- 0.10040 0.10571 0.11274 0.11637 0.12123 Alpha virt. eigenvalues -- 0.12220 0.12741 0.14013 0.15581 0.16488 Alpha virt. eigenvalues -- 0.16849 0.17469 0.18418 0.18543 0.19938 Alpha virt. eigenvalues -- 0.20027 0.20784 0.21668 0.21917 0.22752 Alpha virt. eigenvalues -- 0.23816 0.24586 0.24813 0.26036 0.26183 Alpha virt. eigenvalues -- 0.26903 0.27908 0.28287 0.29197 0.30200 Alpha virt. eigenvalues -- 0.30530 0.31238 0.31866 0.33355 0.34920 Alpha virt. eigenvalues -- 0.36591 0.38750 0.40241 0.41342 0.41969 Alpha virt. eigenvalues -- 0.43049 0.43709 0.44897 0.45729 0.47019 Alpha virt. eigenvalues -- 0.47776 0.48810 0.49097 0.49469 0.51326 Alpha virt. eigenvalues -- 0.52580 0.53337 0.54357 0.54631 0.55945 Alpha virt. eigenvalues -- 0.57171 0.57662 0.58280 0.59530 0.60952 Alpha virt. eigenvalues -- 0.61282 0.62242 0.63308 0.64020 0.65306 Alpha virt. eigenvalues -- 0.66072 0.66705 0.67635 0.68495 0.69499 Alpha virt. eigenvalues -- 0.70369 0.71408 0.71712 0.72588 0.74156 Alpha virt. eigenvalues -- 0.76016 0.76475 0.78729 0.78750 0.79953 Alpha virt. eigenvalues -- 0.84304 0.84820 0.87087 0.90239 0.91407 Alpha virt. eigenvalues -- 0.93406 0.94785 0.97277 0.98950 1.01108 Alpha virt. eigenvalues -- 1.02101 1.02453 1.04339 1.05769 1.08917 Alpha virt. eigenvalues -- 1.09348 1.12461 1.14797 1.16133 1.17880 Alpha virt. eigenvalues -- 1.18323 1.19307 1.22683 1.25213 1.26403 Alpha virt. eigenvalues -- 1.28223 1.29059 1.30435 1.30988 1.33597 Alpha virt. eigenvalues -- 1.35348 1.37525 1.41173 1.44559 1.45183 Alpha virt. eigenvalues -- 1.46002 1.48333 1.48810 1.48990 1.50485 Alpha virt. eigenvalues -- 1.61066 1.62775 1.66292 1.72115 1.74129 Alpha virt. eigenvalues -- 1.75134 1.76199 1.79310 1.80681 1.81006 Alpha virt. eigenvalues -- 1.83039 1.87606 1.89855 1.91102 1.92556 Alpha virt. eigenvalues -- 1.94447 1.99880 2.02779 2.04359 2.08911 Alpha virt. eigenvalues -- 2.17679 2.19273 2.19570 2.20207 2.22186 Alpha virt. eigenvalues -- 2.23801 2.25339 2.27335 2.29626 2.30732 Alpha virt. eigenvalues -- 2.31997 2.35479 2.36055 2.37333 2.37537 Alpha virt. eigenvalues -- 2.38232 2.39107 2.40018 2.40981 2.43133 Alpha virt. eigenvalues -- 2.44824 2.45789 2.47051 2.48244 2.49318 Alpha virt. eigenvalues -- 2.50056 2.52016 2.52141 2.54013 2.55423 Alpha virt. eigenvalues -- 2.56013 2.65322 2.66399 2.69196 2.69630 Alpha virt. eigenvalues -- 2.71689 2.71896 2.73267 2.74516 2.79102 Alpha virt. eigenvalues -- 2.81052 2.82113 2.83893 2.87061 2.92460 Alpha virt. eigenvalues -- 2.96849 2.99614 3.03653 3.08057 3.19304 Alpha virt. eigenvalues -- 3.21260 3.23738 3.26505 3.26969 3.27915 Alpha virt. eigenvalues -- 3.28559 3.30498 3.32108 3.34014 3.34899 Alpha virt. eigenvalues -- 3.38484 3.40527 3.41851 3.44269 3.46214 Alpha virt. eigenvalues -- 3.47592 3.49134 3.50156 3.52020 3.53845 Alpha virt. eigenvalues -- 3.55732 3.57214 3.59688 3.60717 3.61425 Alpha virt. eigenvalues -- 3.63794 3.64409 3.70963 3.73533 3.75802 Alpha virt. eigenvalues -- 3.87140 3.95899 4.02555 4.18106 4.21654 Alpha virt. eigenvalues -- 4.24024 4.24337 4.25434 4.25721 4.26554 Alpha virt. eigenvalues -- 4.27679 4.44351 4.45555 4.50123 4.72960 Alpha virt. eigenvalues -- 5.16695 5.31156 5.73513 6.93144 7.13461 Alpha virt. eigenvalues -- 7.14365 7.16463 7.45992 9.82428 23.81976 Alpha virt. eigenvalues -- 23.93644 23.94809 23.98796 24.04616 24.09335 Alpha virt. eigenvalues -- 25.94012 26.02642 26.60376 50.05169 215.82034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352960 0.419504 0.440937 -0.090520 0.156574 -0.110579 2 H 0.419504 0.573551 -0.035707 -0.019006 -0.044661 -0.002423 3 H 0.440937 -0.035707 0.574450 -0.069295 -0.011546 0.002604 4 C -0.090520 -0.019006 -0.069295 6.220885 -0.384375 0.143292 5 C 0.156574 -0.044661 -0.011546 -0.384375 6.035338 -0.191532 6 C -0.110579 -0.002423 0.002604 0.143292 -0.191532 5.504085 7 H 0.002144 0.000019 -0.000008 0.012292 -0.015744 0.383593 8 H -0.001645 -0.000075 0.000092 0.002610 -0.074083 0.428942 9 H 0.000147 0.000155 0.000007 -0.033721 -0.015093 0.422586 10 H 0.000837 -0.000008 0.005686 -0.081440 0.456811 -0.025733 11 H -0.024825 -0.005261 0.007909 0.359855 -0.019268 0.001301 12 H 0.404976 -0.032856 -0.029294 -0.049236 0.022143 0.000922 13 H -0.028418 0.005256 -0.004486 0.385785 -0.019366 -0.030320 14 O 0.006325 -0.001700 -0.001295 0.010656 -0.062501 -0.017004 15 C -0.012112 0.000372 0.001893 -0.056529 0.046705 0.019166 16 H 0.000757 -0.000052 0.000046 0.016165 -0.013764 -0.000554 17 C 0.004299 -0.000112 -0.000605 -0.010408 0.002903 -0.016224 18 H 0.000289 -0.000001 -0.000004 0.007000 -0.003942 -0.002351 19 H -0.000201 0.000000 0.000002 0.001154 0.000241 -0.000251 20 H -0.000346 0.000000 0.000003 -0.002408 0.001107 0.000871 21 H -0.006773 0.000207 0.000600 -0.042825 0.050946 0.003801 22 Cl 0.033598 0.015113 -0.001496 0.003250 -0.325680 0.105145 7 8 9 10 11 12 1 C 0.002144 -0.001645 0.000147 0.000837 -0.024825 0.404976 2 H 0.000019 -0.000075 0.000155 -0.000008 -0.005261 -0.032856 3 H -0.000008 0.000092 0.000007 0.005686 0.007909 -0.029294 4 C 0.012292 0.002610 -0.033721 -0.081440 0.359855 -0.049236 5 C -0.015744 -0.074083 -0.015093 0.456811 -0.019268 0.022143 6 C 0.383593 0.428942 0.422586 -0.025733 0.001301 0.000922 7 H 0.545741 -0.025118 -0.029037 -0.007188 -0.000373 0.000007 8 H -0.025118 0.536204 -0.028902 -0.000754 0.000866 0.000016 9 H -0.029037 -0.028902 0.537564 0.005484 0.003164 -0.000024 10 H -0.007188 -0.000754 0.005484 0.555933 0.008594 -0.000195 11 H -0.000373 0.000866 0.003164 0.008594 0.603021 -0.003578 12 H 0.000007 0.000016 -0.000024 -0.000195 -0.003578 0.572988 13 H 0.000610 -0.003851 0.001037 -0.003649 -0.019084 -0.007136 14 O -0.000271 0.014007 -0.002144 0.000394 -0.003728 0.001969 15 C 0.000802 -0.009334 0.000953 -0.003075 0.003989 -0.000227 16 H 0.000007 0.000607 -0.000020 0.000007 -0.000150 0.000081 17 C -0.000444 0.001665 0.000182 0.003313 0.000397 0.000011 18 H -0.000024 0.004621 -0.000089 0.000004 -0.000034 -0.000001 19 H 0.000019 -0.000211 0.000004 -0.000005 -0.000000 -0.000000 20 H -0.000003 -0.000120 0.000000 -0.000003 0.000011 0.000001 21 H 0.000121 -0.005274 0.000408 0.002353 0.000878 0.000055 22 Cl -0.007148 0.007554 -0.000941 -0.059706 -0.007050 -0.001749 13 14 15 16 17 18 1 C -0.028418 0.006325 -0.012112 0.000757 0.004299 0.000289 2 H 0.005256 -0.001700 0.000372 -0.000052 -0.000112 -0.000001 3 H -0.004486 -0.001295 0.001893 0.000046 -0.000605 -0.000004 4 C 0.385785 0.010656 -0.056529 0.016165 -0.010408 0.007000 5 C -0.019366 -0.062501 0.046705 -0.013764 0.002903 -0.003942 6 C -0.030320 -0.017004 0.019166 -0.000554 -0.016224 -0.002351 7 H 0.000610 -0.000271 0.000802 0.000007 -0.000444 -0.000024 8 H -0.003851 0.014007 -0.009334 0.000607 0.001665 0.004621 9 H 0.001037 -0.002144 0.000953 -0.000020 0.000182 -0.000089 10 H -0.003649 0.000394 -0.003075 0.000007 0.003313 0.000004 11 H -0.019084 -0.003728 0.003989 -0.000150 0.000397 -0.000034 12 H -0.007136 0.001969 -0.000227 0.000081 0.000011 -0.000001 13 H 0.328657 -0.005946 -0.006404 -0.001353 -0.000236 0.000079 14 O -0.005946 8.961653 0.149188 -0.054891 -0.070019 0.003810 15 C -0.006404 0.149188 4.917864 0.374532 0.159981 -0.083270 16 H -0.001353 -0.054891 0.374532 0.748764 -0.038267 0.010759 17 C -0.000236 -0.070019 0.159981 -0.038267 5.196810 0.446436 18 H 0.000079 0.003810 -0.083270 0.010759 0.446436 0.599664 19 H -0.000025 0.008592 -0.032135 -0.001360 0.397737 -0.033423 20 H -0.000189 -0.006513 -0.038798 -0.012924 0.419554 -0.037342 21 H 0.000515 -0.105671 0.475428 -0.077765 -0.075703 -0.012389 22 Cl 0.014153 -0.013643 0.006678 -0.000253 -0.003026 -0.000133 19 20 21 22 1 C -0.000201 -0.000346 -0.006773 0.033598 2 H 0.000000 0.000000 0.000207 0.015113 3 H 0.000002 0.000003 0.000600 -0.001496 4 C 0.001154 -0.002408 -0.042825 0.003250 5 C 0.000241 0.001107 0.050946 -0.325680 6 C -0.000251 0.000871 0.003801 0.105145 7 H 0.000019 -0.000003 0.000121 -0.007148 8 H -0.000211 -0.000120 -0.005274 0.007554 9 H 0.000004 0.000000 0.000408 -0.000941 10 H -0.000005 -0.000003 0.002353 -0.059706 11 H -0.000000 0.000011 0.000878 -0.007050 12 H -0.000000 0.000001 0.000055 -0.001749 13 H -0.000025 -0.000189 0.000515 0.014153 14 O 0.008592 -0.006513 -0.105671 -0.013643 15 C -0.032135 -0.038798 0.475428 0.006678 16 H -0.001360 -0.012924 -0.077765 -0.000253 17 C 0.397737 0.419554 -0.075703 -0.003026 18 H -0.033423 -0.037342 -0.012389 -0.000133 19 H 0.596855 -0.034086 -0.001862 0.000071 20 H -0.034086 0.597238 0.009948 0.000004 21 H -0.001862 0.009948 0.736026 0.004626 22 Cl 0.000071 0.000004 0.004626 17.827849 Mulliken charges: 1 1 C -0.547927 2 H 0.127685 3 H 0.119509 4 C -0.323182 5 C 0.408785 6 C -0.619338 7 H 0.140002 8 H 0.152181 9 H 0.138279 10 H 0.142339 11 H 0.093367 12 H 0.121128 13 H 0.394372 14 O -0.811267 15 C 0.084331 16 H 0.049631 17 C -0.418244 18 H 0.100340 19 H 0.098884 20 H 0.103996 21 H 0.042347 22 Cl -0.597217 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179606 4 C 0.164557 5 C 0.551123 6 C -0.188876 14 O -0.811267 15 C 0.176309 17 C -0.115024 22 Cl -0.597217 Electronic spatial extent (au): = 2085.5344 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8635 Y= -2.3052 Z= -1.5877 Tot= 2.9292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.8853 YY= -67.6267 ZZ= -66.5639 XY= -9.3045 XZ= -9.0742 YZ= -2.5309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1933 YY= 15.0653 ZZ= 16.1281 XY= -9.3045 XZ= -9.0742 YZ= -2.5309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4860 YYY= -6.1480 ZZZ= 0.5520 XYY= -8.2363 XXY= 0.4576 XXZ= -5.0081 XZZ= -7.2041 YZZ= -2.1492 YYZ= -0.1491 XYZ= -4.7206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2630.5006 YYYY= -617.9374 ZZZZ= -200.5224 XXXY= -57.3852 XXXZ= -57.9904 YYYX= 1.6287 YYYZ= 1.0643 ZZZX= -8.5095 ZZZY= -1.3719 XXYY= -507.1053 XXZZ= -427.2403 YYZZ= -135.9315 XXYZ= -17.8002 YYXZ= -6.3713 ZZXY= -4.9400 N-N= 4.466038413964D+02 E-N=-2.727086638548D+03 KE= 7.701029804488D+02 B after Tr= -0.014100 0.177341 0.023841 Rot= 0.999983 0.001652 0.000409 -0.005574 Ang= 0.67 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 H,15,B15,14,A14,1,D13,0 C,15,B16,14,A15,16,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,15,B20,14,A19,16,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.09360019 B2=1.09380136 B3=1.52265875 B4=1.43561453 B5=1.49830019 B6=1.08846479 B7=1.0958514 B8=1.09074513 B9=1.08440693 B10=1.09472009 B11=1.092348 B12=2.21714844 B13=3.44187645 B14=1.38187864 B15=1.11039368 B16=1.53543265 B17=1.09445149 B18=1.09645908 B19=1.09427859 B20=1.11549559 B21=3.46567794 A1=107.70199714 A2=111.56398719 A3=117.48259325 A4=119.41033064 A5=112.01225349 A6=107.97240445 A7=111.44880635 A8=115.89720464 A9=112.32313029 A10=108.0818675 A11=142.99395075 A12=160.09816617 A13=103.90041506 A14=112.07328388 A15=113.72931988 A16=110.6347984 A17=111.46582334 A18=110.41867138 A19=111.26341706 A20=58.61542717 D1=-122.16742744 D2=70.33908317 D3=-176.43045599 D4=173.37315155 D5=-67.5556475 D6=50.55829905 D7=39.07106462 D8=-61.40016648 D9=115.87421908 D10=-127.84069793 D11=-140.39329354 D12=119.57043279 D13=85.88056921 D14=122.2151512 D15=59.16857114 D16=179.6403123 D17=-60.10754571 D18=-116.59881572 D19=-88.38376071 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN\ 19-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF =(PCM,Solvent=ethanol) freq\\C6H14OCl(-1) E2 trans Zaitsev TS 2-chloro butane ethoxide (EtOH)\\-1,1\C,-0.350377392,-0.1989117973,-0.086543161 7\H,-0.4701408592,-0.1166589366,0.9973629928\H,0.7014116349,-0.4205496 993,-0.2890719059\C,-0.7885438087,1.0749749327,-0.7962701995\C,0.03618 80549,2.2392203261,-0.637087584\C,-0.3960865061,3.5364430686,-1.249668 4553\H,0.2531127969,4.3607230829,-0.9600854235\H,-0.347943428,3.428560 9752,-2.3391334561\H,-1.4261890865,3.7787212413,-0.9852542018\H,1.1065 287313,2.0651263555,-0.6378129828\H,-1.8466697174,1.3008555187,-0.6296 580519\H,-0.9381251437,-1.0537301502,-0.4286868578\H,-0.7474491505,0.8 543084774,-1.9967285709\O,-0.7290107954,0.4593769373,-3.4435963661\C,0 .5497021302,0.7666647249,-3.8679264727\H,1.1283566135,-0.1410226116,-4 .1403908257\C,0.5891117324,1.7186526767,-5.0719693471\H,0.089709333,2. 6628968184,-4.8335908415\H,1.6194143684,1.9422083949,-5.3731700102\H,0 .0725146219,1.2734282534,-5.9277428452\H,1.1434634158,1.2419278535,-3. 0518977383\Cl,0.1135254651,2.8168722854,1.5568569992\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-772.7201714\RMSD=6.246e-09\RMSF=4.383e-06\Dipol e=0.7833628,0.6942475,-0.4821397\Quadrupole=12.0863085,6.9723314,-19.0 586399,-2.9942608,-5.3474836,-13.5619122\PG=C01 [X(C6H14Cl1O1)]\\@ The archive entry for this job was punched. MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 4 hours 51 minutes 13.8 seconds. Elapsed time: 0 days 0 hours 18 minutes 32.4 seconds. File lengths (MBytes): RWF= 251 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:57:17 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-1704971/262097/Gau-443578.chk" --------------------------------------------------------------- C6H14OCl(-1) E2 trans Zaitsev TS 2-chlorobutane ethoxide (EtOH) --------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.350377392,-0.1989117973,-0.0865431617 H,0,-0.4701408592,-0.1166589366,0.9973629928 H,0,0.7014116349,-0.4205496993,-0.2890719059 C,0,-0.7885438087,1.0749749327,-0.7962701995 C,0,0.0361880549,2.2392203261,-0.637087584 C,0,-0.3960865061,3.5364430686,-1.2496684553 H,0,0.2531127969,4.3607230829,-0.9600854235 H,0,-0.347943428,3.4285609752,-2.3391334561 H,0,-1.4261890865,3.7787212413,-0.9852542018 H,0,1.1065287313,2.0651263555,-0.6378129828 H,0,-1.8466697174,1.3008555187,-0.6296580519 H,0,-0.9381251437,-1.0537301502,-0.4286868578 H,0,-0.7474491505,0.8543084774,-1.9967285709 O,0,-0.7290107954,0.4593769373,-3.4435963661 C,0,0.5497021302,0.7666647249,-3.8679264727 H,0,1.1283566135,-0.1410226116,-4.1403908257 C,0,0.5891117324,1.7186526767,-5.0719693471 H,0,0.089709333,2.6628968184,-4.8335908415 H,0,1.6194143684,1.9422083949,-5.3731700102 H,0,0.0725146219,1.2734282534,-5.9277428452 H,0,1.1434634158,1.2419278535,-3.0518977383 Cl,0,0.1135254651,2.8168722854,1.5568569992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5227 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4356 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2213 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4983 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.27 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4999 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3819 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1104 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5354 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1155 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0965 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.702 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.564 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.0819 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.096 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.5073 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.7242 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4826 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 112.3231 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 107.2967 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.7815 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 103.662 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 102.6744 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4103 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 115.8972 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 109.4573 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 115.0552 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 100.6412 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 90.4511 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.0123 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 107.9724 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.4488 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 108.2308 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.3035 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.7197 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 104.4203 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.0733 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.7293 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 111.2634 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.5197 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.5008 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 107.2073 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.6348 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 111.4658 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.4187 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2219 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.8149 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.1636 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,8,-1) 184.9811 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,8,-2) 180.4614 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 70.3391 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -61.4002 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -173.5038 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -49.853 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 178.4078 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 66.3042 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -169.2401 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 59.0207 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -53.0829 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -176.4305 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 39.0711 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -61.3455 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -44.4463 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,10) 171.0552 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 70.6386 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 65.4482 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,10) -79.0503 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) -179.4669 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) -89.5975 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) 35.5067 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) 152.8987 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 173.3732 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -67.5556 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 50.5583 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -41.8437 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 77.2275 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -164.6585 calculate D2E/DX2 analytically ! ! D28 D(22,5,6,7) 53.7042 calculate D2E/DX2 analytically ! ! D29 D(22,5,6,8) 172.7754 calculate D2E/DX2 analytically ! ! D30 D(22,5,6,9) -69.1107 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 113.9795 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -123.8053 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) -2.6193 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 59.1686 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) 179.6403 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -60.1075 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -176.1349 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -55.6631 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 64.589 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.2564 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.2153 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 176.4675 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 -0.350377 -0.198912 -0.086543 2 1 0 -0.470141 -0.116659 0.997363 3 1 0 0.701412 -0.420550 -0.289072 4 6 0 -0.788544 1.074975 -0.796270 5 6 0 0.036188 2.239220 -0.637088 6 6 0 -0.396087 3.536443 -1.249668 7 1 0 0.253113 4.360723 -0.960085 8 1 0 -0.347943 3.428561 -2.339133 9 1 0 -1.426189 3.778721 -0.985254 10 1 0 1.106529 2.065126 -0.637813 11 1 0 -1.846670 1.300856 -0.629658 12 1 0 -0.938125 -1.053730 -0.428687 13 1 0 -0.747449 0.854308 -1.996729 14 8 0 -0.729011 0.459377 -3.443596 15 6 0 0.549702 0.766665 -3.867926 16 1 0 1.128357 -0.141023 -4.140391 17 6 0 0.589112 1.718653 -5.071969 18 1 0 0.089709 2.662897 -4.833591 19 1 0 1.619414 1.942208 -5.373170 20 1 0 0.072515 1.273428 -5.927743 21 1 0 1.143463 1.241928 -3.051898 22 17 0 0.113525 2.816872 1.556857 --------------------------------------------------------------------- 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 2.911694 2.763696 1.435615 0.000000 6 C 3.912522 4.289497 4.217231 2.533460 1.498300 7 H 4.681618 4.939803 4.848897 3.450801 2.156886 8 H 4.269980 4.869879 4.485482 2.848495 2.111646 9 H 4.217418 4.474236 4.758701 2.784340 2.151704 10 H 2.748153 3.149583 2.542504 2.144017 1.084407 11 H 2.187045 2.559566 3.093857 1.094720 2.103744 12 H 1.092348 1.769387 1.763091 2.165382 3.440384 13 H 2.217148 3.159788 2.576927 1.221263 2.093010 14 O 3.441876 4.485638 3.573710 2.718610 3.410259 15 C 4.005164 5.048899 3.773684 3.364674 3.587539 16 H 4.315517 5.380734 3.884981 4.041819 4.373960 17 C 5.423483 6.428622 5.240697 4.538046 4.499432 18 H 5.560403 6.483779 5.525801 4.426374 4.218176 19 H 6.034310 7.013477 5.680969 5.243889 5.002529 20 H 6.038728 7.084060 5.921122 5.206997 5.378207 21 H 3.619518 4.565741 3.254604 2.974623 2.837597 22 Cl 3.465678 3.042911 3.772793 3.063518 2.270034 6 7 8 9 10 6 C 0.000000 7 H 1.088465 0.000000 8 H 1.095851 1.769737 0.000000 9 H 1.090745 1.777474 1.765847 0.000000 10 H 2.190204 2.470211 2.620865 3.077626 0.000000 11 H 2.736139 3.725729 3.113779 2.538321 3.050501 12 H 4.694412 5.569357 4.908060 4.888820 3.735185 13 H 2.806314 3.790870 2.627474 3.167958 2.598070 14 O 3.793744 4.727885 3.190784 4.188980 3.717534 15 C 3.927017 4.632576 3.198229 4.613722 3.525577 16 H 4.919752 5.580870 4.262149 5.643136 4.139519 17 C 4.345683 4.899084 3.357119 5.000656 4.477668 18 H 3.720696 4.232418 2.645770 4.284006 4.358417 19 H 4.858713 5.214529 3.909619 5.648211 4.764637 20 H 5.217778 5.851634 4.207077 5.740279 5.447874 21 H 3.298946 3.859441 2.741111 4.160463 2.550848 22 Cl 2.941780 2.956004 3.970624 3.123812 2.523441 11 12 13 14 15 11 H 0.000000 12 H 2.531781 0.000000 13 H 1.810130 2.477039 0.000000 14 O 3.142530 3.379778 1.499912 0.000000 15 C 4.063784 4.166034 2.278522 1.381879 0.000000 16 H 4.822348 4.345127 3.017386 2.072635 1.110394 17 C 5.083475 5.619487 3.462743 2.444345 1.535433 18 H 4.824704 5.854309 3.466931 2.730913 2.177108 19 H 5.909820 6.321754 4.264496 3.381885 2.189051 20 H 5.635044 6.056127 4.037434 2.734247 2.174249 21 H 3.848586 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 H 0.000000 17 C 2.148724 0.000000 18 H 3.069410 1.094451 0.000000 19 H 2.469966 1.096459 1.774975 0.000000 20 H 2.511991 1.094279 1.768640 1.774181 0.000000 21 H 1.759999 2.148316 2.510773 2.470876 3.068943 22 Cl 6.499050 6.735993 6.392347 7.145489 7.642194 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 -0.784691 2.161374 -0.127521 2 1 0 -1.860818 2.353595 -0.096487 3 1 0 -0.478520 2.152775 -1.177562 4 6 0 -0.430764 0.848280 0.557322 5 6 0 -0.824316 -0.367366 -0.097133 6 6 0 -0.569837 -1.681287 0.576481 7 1 0 -1.016292 -2.511767 0.032664 8 1 0 0.514092 -1.838373 0.612692 9 1 0 -0.939809 -1.681719 1.602564 10 1 0 -0.724166 -0.377834 -1.176855 11 1 0 -0.703522 0.845535 1.617514 12 1 0 -0.276623 2.998771 0.356067 13 1 0 0.787733 0.774746 0.593932 14 8 0 2.286074 0.814893 0.649593 15 6 0 2.690416 0.210302 -0.525382 16 1 0 3.206066 0.921445 -1.204613 17 6 0 3.626881 -0.987863 -0.313282 18 1 0 3.139571 -1.755069 0.296429 19 1 0 3.919110 -1.442529 -1.267276 20 1 0 4.536482 -0.673927 0.207790 21 1 0 1.816110 -0.154416 -1.114365 22 17 0 -3.085538 -0.425353 -0.288361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4733849 0.6440853 0.5503136 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 446.6038413964 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= 1.86D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262097/Gau-443578.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= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1142 113. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1162 558. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -772.720171369 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 0.76307042D+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= 2.53D+02 1.25D+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= 4.73D+01 1.05D+00. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 1.02D+00 1.28D-01. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 3.66D-03 6.60D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 8.81D-06 3.52D-04. 49 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 1.37D-08 1.35D-05. 6 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 1.60D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 1.76D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 388 with 69 vectors. Isotropic polarizability for W= 0.000000 175.28 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 -- -101.47650 -19.02249 -10.22435 -10.17540 -10.16329 Alpha occ. eigenvalues -- -10.14891 -10.14472 -10.13653 -9.39045 -7.15142 Alpha occ. eigenvalues -- -7.14727 -7.14710 -0.90866 -0.81119 -0.73660 Alpha occ. eigenvalues -- -0.72291 -0.70369 -0.63673 -0.56730 -0.55648 Alpha occ. eigenvalues -- -0.46207 -0.43985 -0.43550 -0.42208 -0.41311 Alpha occ. eigenvalues -- -0.39937 -0.37619 -0.36103 -0.35591 -0.34797 Alpha occ. eigenvalues -- -0.34008 -0.33461 -0.31516 -0.28291 -0.26815 Alpha occ. eigenvalues -- -0.26675 -0.19811 -0.18781 Alpha virt. eigenvalues -- -0.03728 0.01124 0.02130 0.02687 0.03023 Alpha virt. eigenvalues -- 0.04741 0.04977 0.05853 0.05927 0.06568 Alpha virt. eigenvalues -- 0.07595 0.08162 0.08676 0.08824 0.09525 Alpha virt. eigenvalues -- 0.10040 0.10571 0.11274 0.11637 0.12123 Alpha virt. eigenvalues -- 0.12220 0.12741 0.14013 0.15581 0.16488 Alpha virt. eigenvalues -- 0.16849 0.17469 0.18418 0.18543 0.19938 Alpha virt. eigenvalues -- 0.20027 0.20784 0.21668 0.21917 0.22752 Alpha virt. eigenvalues -- 0.23816 0.24586 0.24813 0.26036 0.26183 Alpha virt. eigenvalues -- 0.26903 0.27908 0.28287 0.29197 0.30200 Alpha virt. eigenvalues -- 0.30530 0.31238 0.31866 0.33355 0.34920 Alpha virt. eigenvalues -- 0.36591 0.38750 0.40241 0.41342 0.41969 Alpha virt. eigenvalues -- 0.43049 0.43709 0.44897 0.45729 0.47019 Alpha virt. eigenvalues -- 0.47776 0.48810 0.49097 0.49469 0.51326 Alpha virt. eigenvalues -- 0.52580 0.53337 0.54357 0.54631 0.55945 Alpha virt. eigenvalues -- 0.57171 0.57662 0.58280 0.59530 0.60952 Alpha virt. eigenvalues -- 0.61282 0.62242 0.63308 0.64020 0.65306 Alpha virt. eigenvalues -- 0.66072 0.66705 0.67635 0.68495 0.69499 Alpha virt. eigenvalues -- 0.70369 0.71408 0.71712 0.72588 0.74156 Alpha virt. eigenvalues -- 0.76016 0.76475 0.78729 0.78750 0.79953 Alpha virt. eigenvalues -- 0.84304 0.84820 0.87087 0.90239 0.91407 Alpha virt. eigenvalues -- 0.93406 0.94785 0.97277 0.98950 1.01108 Alpha virt. eigenvalues -- 1.02101 1.02453 1.04339 1.05769 1.08917 Alpha virt. eigenvalues -- 1.09348 1.12461 1.14797 1.16133 1.17880 Alpha virt. eigenvalues -- 1.18323 1.19307 1.22683 1.25213 1.26403 Alpha virt. eigenvalues -- 1.28223 1.29059 1.30435 1.30988 1.33597 Alpha virt. eigenvalues -- 1.35348 1.37525 1.41173 1.44559 1.45183 Alpha virt. eigenvalues -- 1.46002 1.48333 1.48809 1.48990 1.50485 Alpha virt. eigenvalues -- 1.61066 1.62775 1.66292 1.72115 1.74129 Alpha virt. eigenvalues -- 1.75134 1.76199 1.79310 1.80681 1.81006 Alpha virt. eigenvalues -- 1.83039 1.87606 1.89855 1.91102 1.92556 Alpha virt. eigenvalues -- 1.94447 1.99880 2.02779 2.04359 2.08911 Alpha virt. eigenvalues -- 2.17679 2.19273 2.19570 2.20207 2.22186 Alpha virt. eigenvalues -- 2.23801 2.25339 2.27335 2.29626 2.30732 Alpha virt. eigenvalues -- 2.31997 2.35479 2.36055 2.37333 2.37537 Alpha virt. eigenvalues -- 2.38232 2.39107 2.40018 2.40981 2.43133 Alpha virt. eigenvalues -- 2.44824 2.45789 2.47051 2.48244 2.49318 Alpha virt. eigenvalues -- 2.50056 2.52016 2.52141 2.54013 2.55423 Alpha virt. eigenvalues -- 2.56013 2.65322 2.66399 2.69196 2.69630 Alpha virt. eigenvalues -- 2.71689 2.71896 2.73267 2.74516 2.79102 Alpha virt. eigenvalues -- 2.81052 2.82113 2.83893 2.87061 2.92460 Alpha virt. eigenvalues -- 2.96849 2.99614 3.03653 3.08057 3.19304 Alpha virt. eigenvalues -- 3.21260 3.23738 3.26505 3.26969 3.27915 Alpha virt. eigenvalues -- 3.28559 3.30498 3.32108 3.34014 3.34899 Alpha virt. eigenvalues -- 3.38484 3.40527 3.41851 3.44269 3.46214 Alpha virt. eigenvalues -- 3.47592 3.49134 3.50156 3.52020 3.53845 Alpha virt. eigenvalues -- 3.55732 3.57214 3.59688 3.60717 3.61425 Alpha virt. eigenvalues -- 3.63794 3.64409 3.70963 3.73533 3.75802 Alpha virt. eigenvalues -- 3.87140 3.95899 4.02555 4.18106 4.21654 Alpha virt. eigenvalues -- 4.24024 4.24337 4.25434 4.25721 4.26554 Alpha virt. eigenvalues -- 4.27679 4.44351 4.45555 4.50123 4.72960 Alpha virt. eigenvalues -- 5.16695 5.31156 5.73513 6.93144 7.13461 Alpha virt. eigenvalues -- 7.14364 7.16463 7.45992 9.82428 23.81976 Alpha virt. eigenvalues -- 23.93644 23.94809 23.98796 24.04616 24.09335 Alpha virt. eigenvalues -- 25.94012 26.02642 26.60376 50.05169 215.82034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352960 0.419504 0.440937 -0.090520 0.156574 -0.110579 2 H 0.419504 0.573551 -0.035707 -0.019006 -0.044661 -0.002423 3 H 0.440937 -0.035707 0.574450 -0.069295 -0.011546 0.002604 4 C -0.090520 -0.019006 -0.069295 6.220885 -0.384375 0.143293 5 C 0.156574 -0.044661 -0.011546 -0.384375 6.035339 -0.191532 6 C -0.110579 -0.002423 0.002604 0.143293 -0.191532 5.504086 7 H 0.002144 0.000019 -0.000008 0.012292 -0.015744 0.383593 8 H -0.001645 -0.000075 0.000092 0.002610 -0.074083 0.428942 9 H 0.000147 0.000155 0.000007 -0.033721 -0.015092 0.422586 10 H 0.000837 -0.000008 0.005686 -0.081440 0.456811 -0.025733 11 H -0.024825 -0.005261 0.007909 0.359855 -0.019268 0.001301 12 H 0.404976 -0.032856 -0.029294 -0.049236 0.022143 0.000922 13 H -0.028418 0.005256 -0.004486 0.385785 -0.019366 -0.030320 14 O 0.006325 -0.001700 -0.001295 0.010656 -0.062501 -0.017004 15 C -0.012112 0.000372 0.001893 -0.056529 0.046705 0.019166 16 H 0.000757 -0.000052 0.000046 0.016165 -0.013764 -0.000554 17 C 0.004299 -0.000112 -0.000605 -0.010408 0.002903 -0.016224 18 H 0.000289 -0.000001 -0.000004 0.007000 -0.003942 -0.002351 19 H -0.000201 0.000000 0.000002 0.001154 0.000241 -0.000251 20 H -0.000346 0.000000 0.000003 -0.002408 0.001107 0.000871 21 H -0.006773 0.000207 0.000600 -0.042825 0.050946 0.003801 22 Cl 0.033598 0.015113 -0.001496 0.003250 -0.325680 0.105145 7 8 9 10 11 12 1 C 0.002144 -0.001645 0.000147 0.000837 -0.024825 0.404976 2 H 0.000019 -0.000075 0.000155 -0.000008 -0.005261 -0.032856 3 H -0.000008 0.000092 0.000007 0.005686 0.007909 -0.029294 4 C 0.012292 0.002610 -0.033721 -0.081440 0.359855 -0.049236 5 C -0.015744 -0.074083 -0.015092 0.456811 -0.019268 0.022143 6 C 0.383593 0.428942 0.422586 -0.025733 0.001301 0.000922 7 H 0.545741 -0.025118 -0.029037 -0.007188 -0.000373 0.000007 8 H -0.025118 0.536204 -0.028901 -0.000754 0.000866 0.000016 9 H -0.029037 -0.028901 0.537563 0.005484 0.003164 -0.000024 10 H -0.007188 -0.000754 0.005484 0.555933 0.008594 -0.000195 11 H -0.000373 0.000866 0.003164 0.008594 0.603020 -0.003578 12 H 0.000007 0.000016 -0.000024 -0.000195 -0.003578 0.572988 13 H 0.000610 -0.003851 0.001037 -0.003649 -0.019084 -0.007136 14 O -0.000271 0.014007 -0.002144 0.000394 -0.003728 0.001969 15 C 0.000802 -0.009334 0.000953 -0.003075 0.003989 -0.000227 16 H 0.000007 0.000607 -0.000020 0.000007 -0.000150 0.000081 17 C -0.000444 0.001665 0.000182 0.003313 0.000397 0.000011 18 H -0.000024 0.004621 -0.000089 0.000004 -0.000034 -0.000001 19 H 0.000019 -0.000211 0.000004 -0.000005 -0.000000 -0.000000 20 H -0.000003 -0.000120 0.000000 -0.000003 0.000011 0.000001 21 H 0.000121 -0.005274 0.000408 0.002353 0.000878 0.000055 22 Cl -0.007148 0.007554 -0.000941 -0.059706 -0.007050 -0.001749 13 14 15 16 17 18 1 C -0.028418 0.006325 -0.012112 0.000757 0.004299 0.000289 2 H 0.005256 -0.001700 0.000372 -0.000052 -0.000112 -0.000001 3 H -0.004486 -0.001295 0.001893 0.000046 -0.000605 -0.000004 4 C 0.385785 0.010656 -0.056529 0.016165 -0.010408 0.007000 5 C -0.019366 -0.062501 0.046705 -0.013764 0.002903 -0.003942 6 C -0.030320 -0.017004 0.019166 -0.000554 -0.016224 -0.002351 7 H 0.000610 -0.000271 0.000802 0.000007 -0.000444 -0.000024 8 H -0.003851 0.014007 -0.009334 0.000607 0.001665 0.004621 9 H 0.001037 -0.002144 0.000953 -0.000020 0.000182 -0.000089 10 H -0.003649 0.000394 -0.003075 0.000007 0.003313 0.000004 11 H -0.019084 -0.003728 0.003989 -0.000150 0.000397 -0.000034 12 H -0.007136 0.001969 -0.000227 0.000081 0.000011 -0.000001 13 H 0.328657 -0.005946 -0.006404 -0.001353 -0.000236 0.000079 14 O -0.005946 8.961652 0.149188 -0.054891 -0.070019 0.003810 15 C -0.006404 0.149188 4.917863 0.374532 0.159981 -0.083270 16 H -0.001353 -0.054891 0.374532 0.748764 -0.038267 0.010759 17 C -0.000236 -0.070019 0.159981 -0.038267 5.196810 0.446436 18 H 0.000079 0.003810 -0.083270 0.010759 0.446436 0.599664 19 H -0.000025 0.008592 -0.032135 -0.001360 0.397737 -0.033423 20 H -0.000189 -0.006513 -0.038798 -0.012924 0.419554 -0.037342 21 H 0.000515 -0.105671 0.475428 -0.077765 -0.075703 -0.012389 22 Cl 0.014153 -0.013643 0.006678 -0.000253 -0.003026 -0.000133 19 20 21 22 1 C -0.000201 -0.000346 -0.006773 0.033598 2 H 0.000000 0.000000 0.000207 0.015113 3 H 0.000002 0.000003 0.000600 -0.001496 4 C 0.001154 -0.002408 -0.042825 0.003250 5 C 0.000241 0.001107 0.050946 -0.325680 6 C -0.000251 0.000871 0.003801 0.105145 7 H 0.000019 -0.000003 0.000121 -0.007148 8 H -0.000211 -0.000120 -0.005274 0.007554 9 H 0.000004 0.000000 0.000408 -0.000941 10 H -0.000005 -0.000003 0.002353 -0.059706 11 H -0.000000 0.000011 0.000878 -0.007050 12 H -0.000000 0.000001 0.000055 -0.001749 13 H -0.000025 -0.000189 0.000515 0.014153 14 O 0.008592 -0.006513 -0.105671 -0.013643 15 C -0.032135 -0.038798 0.475428 0.006678 16 H -0.001360 -0.012924 -0.077765 -0.000253 17 C 0.397737 0.419554 -0.075703 -0.003026 18 H -0.033423 -0.037342 -0.012389 -0.000133 19 H 0.596855 -0.034086 -0.001862 0.000071 20 H -0.034086 0.597238 0.009948 0.000004 21 H -0.001862 0.009948 0.736026 0.004626 22 Cl 0.000071 0.000004 0.004626 17.827849 Mulliken charges: 1 1 C -0.547927 2 H 0.127685 3 H 0.119509 4 C -0.323182 5 C 0.408784 6 C -0.619338 7 H 0.140002 8 H 0.152181 9 H 0.138279 10 H 0.142339 11 H 0.093367 12 H 0.121128 13 H 0.394372 14 O -0.811267 15 C 0.084332 16 H 0.049631 17 C -0.418244 18 H 0.100340 19 H 0.098884 20 H 0.103995 21 H 0.042346 22 Cl -0.597217 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179605 4 C 0.164557 5 C 0.551123 6 C -0.188876 14 O -0.811267 15 C 0.176310 17 C -0.115024 22 Cl -0.597217 APT charges: 1 1 C 0.206828 2 H -0.031410 3 H -0.035472 4 C -0.804375 5 C 1.466412 6 C -0.056331 7 H -0.002780 8 H 0.008723 9 H 0.001947 10 H -0.064988 11 H 0.042370 12 H -0.033601 13 H 0.970481 14 O -1.615702 15 C 0.825901 16 H -0.226975 17 C 0.047683 18 H -0.043042 19 H -0.073658 20 H -0.056757 21 H -0.190221 22 Cl -1.335034 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106345 4 C 0.208476 5 C 1.401424 6 C -0.048441 14 O -1.615702 15 C 0.408705 17 C -0.125773 22 Cl -1.335034 Electronic spatial extent (au): = 2085.5343 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8635 Y= -2.3052 Z= -1.5877 Tot= 2.9292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.8853 YY= -67.6267 ZZ= -66.5639 XY= -9.3045 XZ= -9.0741 YZ= -2.5309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1933 YY= 15.0653 ZZ= 16.1281 XY= -9.3045 XZ= -9.0741 YZ= -2.5309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.4860 YYY= -6.1480 ZZZ= 0.5520 XYY= -8.2363 XXY= 0.4576 XXZ= -5.0081 XZZ= -7.2041 YZZ= -2.1492 YYZ= -0.1491 XYZ= -4.7206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2630.5004 YYYY= -617.9373 ZZZZ= -200.5224 XXXY= -57.3851 XXXZ= -57.9903 YYYX= 1.6287 YYYZ= 1.0643 ZZZX= -8.5095 ZZZY= -1.3719 XXYY= -507.1053 XXZZ= -427.2403 YYZZ= -135.9315 XXYZ= -17.8002 YYXZ= -6.3713 ZZXY= -4.9400 N-N= 4.466038413964D+02 E-N=-2.727086640670D+03 KE= 7.701029799553D+02 Exact polarizability: 248.686 20.922 145.799 14.052 3.467 131.345 Approx polarizability: 253.794 27.133 151.245 18.953 8.139 145.171 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 --- -499.2383 -0.0032 0.0014 0.0021 7.8492 11.7505 Low frequencies --- 20.3071 44.1393 62.0047 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 619.3781055 92.4190126 94.7346950 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 -- -499.2373 43.1619 61.1492 Red. masses -- 3.3341 3.2878 3.7863 Frc consts -- 0.4896 0.0036 0.0083 IR Inten -- 4649.6342 0.1310 2.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 0.06 -0.07 -0.06 0.06 -0.03 0.00 2 1 0.05 -0.07 0.07 0.07 -0.02 -0.08 0.06 -0.02 -0.07 3 1 -0.01 0.00 -0.01 0.07 -0.13 -0.06 0.12 -0.09 0.02 4 6 0.12 -0.02 -0.03 -0.01 -0.06 -0.01 0.01 0.00 0.09 5 6 0.30 0.07 0.05 -0.07 -0.07 0.03 0.05 -0.03 0.14 6 6 0.04 0.00 0.01 -0.15 -0.06 0.09 -0.05 0.01 0.25 7 1 -0.07 0.09 -0.03 -0.21 -0.05 0.12 -0.01 -0.02 0.27 8 1 0.01 -0.19 0.05 -0.16 -0.13 0.09 -0.05 -0.01 0.36 9 1 0.00 0.02 -0.00 -0.15 0.01 0.09 -0.14 0.09 0.22 10 1 0.02 0.06 0.03 -0.04 -0.12 0.04 0.16 -0.11 0.15 11 1 0.39 -0.03 0.04 -0.02 -0.01 -0.01 -0.05 0.06 0.08 12 1 0.04 0.01 -0.02 0.10 -0.08 -0.09 0.04 -0.01 -0.01 13 1 0.75 0.04 -0.04 -0.01 -0.11 0.00 0.01 -0.01 0.13 14 8 -0.20 -0.02 -0.01 -0.01 -0.09 0.03 0.01 -0.01 0.06 15 6 -0.02 -0.01 -0.03 0.04 0.01 -0.00 -0.09 0.08 -0.02 16 1 -0.01 0.06 0.09 -0.11 0.12 -0.00 -0.08 0.12 0.02 17 6 -0.01 0.02 0.03 0.27 0.18 -0.07 -0.15 -0.00 -0.20 18 1 -0.01 0.01 -0.00 0.42 0.07 -0.08 -0.17 -0.04 -0.26 19 1 0.01 0.05 0.03 0.32 0.26 -0.09 -0.23 0.09 -0.27 20 1 -0.02 0.02 0.04 0.23 0.33 -0.09 -0.11 -0.12 -0.21 21 1 0.03 0.01 -0.06 0.08 -0.13 0.03 -0.14 0.20 -0.01 22 17 -0.11 -0.01 -0.01 -0.06 0.07 -0.00 0.07 -0.01 -0.13 4 5 6 A A A Frequencies -- 69.6701 95.6267 126.8148 Red. masses -- 2.5540 4.1319 2.3890 Frc consts -- 0.0073 0.0223 0.0226 IR Inten -- 12.5476 19.9079 4.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.16 0.05 -0.14 0.04 -0.12 0.05 0.08 2 1 0.06 0.02 -0.19 0.05 -0.12 0.10 -0.12 0.04 0.24 3 1 0.07 -0.08 -0.15 -0.00 -0.14 0.03 -0.28 0.08 0.04 4 6 0.00 0.00 -0.09 0.06 -0.15 0.01 -0.02 0.05 0.02 5 6 -0.02 -0.01 -0.05 -0.01 -0.13 0.01 -0.04 0.04 0.04 6 6 0.02 0.00 -0.05 -0.12 -0.16 -0.00 -0.02 0.07 0.09 7 1 -0.03 -0.00 0.00 -0.20 -0.12 -0.01 0.01 0.04 0.12 8 1 0.02 -0.00 -0.14 -0.13 -0.27 -0.02 -0.02 0.10 0.12 9 1 0.11 0.02 -0.02 -0.11 -0.14 -0.00 -0.04 0.10 0.09 10 1 -0.05 -0.03 -0.05 -0.01 -0.13 0.01 -0.03 0.01 0.05 11 1 -0.03 0.05 -0.10 0.09 -0.16 0.02 0.09 0.03 0.04 12 1 0.07 -0.01 -0.19 0.09 -0.16 0.02 -0.07 0.05 0.03 13 1 0.00 -0.03 -0.00 0.06 -0.08 -0.04 -0.00 0.01 -0.11 14 8 -0.02 -0.07 0.15 0.05 0.23 -0.12 0.01 -0.07 -0.07 15 6 0.08 0.14 0.07 0.12 0.14 -0.05 0.20 0.02 -0.06 16 1 0.26 0.23 0.30 0.31 0.05 0.00 0.38 0.06 0.12 17 6 -0.08 -0.01 -0.07 -0.10 -0.00 0.10 0.07 -0.07 0.00 18 1 -0.26 -0.11 -0.33 -0.31 0.08 0.05 -0.12 -0.13 -0.24 19 1 0.02 0.19 -0.13 -0.03 -0.07 0.16 0.29 0.06 0.01 20 1 -0.13 -0.24 0.15 -0.13 -0.14 0.23 -0.04 -0.20 0.28 21 1 0.13 0.37 -0.13 0.13 0.26 -0.15 0.29 0.14 -0.27 22 17 -0.02 -0.01 0.08 -0.01 0.08 0.00 -0.04 -0.03 -0.04 7 8 9 A A A Frequencies -- 167.4380 190.3563 195.9863 Red. masses -- 3.0528 4.0049 1.1189 Frc consts -- 0.0504 0.0855 0.0253 IR Inten -- 5.7758 1.8256 1.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.10 0.04 -0.11 -0.03 -0.03 0.05 0.02 0.00 2 1 0.25 0.14 -0.31 -0.12 -0.13 0.10 0.12 0.31 0.45 3 1 0.63 0.21 0.15 -0.25 -0.06 -0.07 -0.42 -0.19 -0.13 4 6 0.00 0.03 0.03 0.05 0.02 -0.01 0.01 0.01 -0.00 5 6 -0.07 0.06 -0.00 0.10 -0.02 -0.00 -0.02 0.02 -0.00 6 6 -0.10 0.04 -0.02 0.06 -0.00 0.01 -0.04 0.00 -0.02 7 1 -0.02 0.05 -0.08 0.12 -0.01 -0.03 0.08 0.00 -0.12 8 1 -0.10 0.07 0.09 0.06 0.03 0.08 -0.04 0.06 0.14 9 1 -0.20 0.01 -0.06 -0.00 -0.01 -0.01 -0.20 -0.06 -0.08 10 1 -0.07 0.08 -0.00 -0.03 -0.01 -0.01 -0.01 0.03 -0.00 11 1 -0.05 0.04 0.02 0.04 0.00 -0.01 0.04 0.02 0.01 12 1 0.11 0.03 0.32 -0.12 0.03 -0.13 0.48 -0.05 -0.33 13 1 -0.03 -0.05 0.05 -0.02 0.09 0.04 0.01 -0.01 -0.01 14 8 0.06 0.06 -0.03 0.27 0.08 0.11 -0.00 0.01 0.01 15 6 0.04 0.02 -0.02 0.06 0.01 0.08 -0.02 0.00 0.01 16 1 0.05 -0.02 -0.04 -0.02 -0.05 -0.04 -0.03 0.00 -0.01 17 6 0.01 -0.00 0.01 0.03 -0.05 -0.07 -0.01 0.01 0.00 18 1 -0.01 0.03 0.04 0.17 0.09 0.21 0.01 0.02 0.03 19 1 -0.02 -0.05 0.02 -0.38 -0.22 -0.12 -0.04 -0.01 0.00 20 1 0.03 -0.01 -0.02 0.26 -0.08 -0.46 0.01 0.02 -0.03 21 1 0.03 0.02 -0.01 -0.06 0.03 0.24 -0.02 -0.00 0.02 22 17 -0.09 -0.13 -0.00 -0.17 0.00 -0.03 0.01 -0.03 0.00 10 11 12 A A A Frequencies -- 210.3487 261.7160 280.7848 Red. masses -- 1.0940 2.1313 1.4095 Frc consts -- 0.0285 0.0860 0.0655 IR Inten -- 7.0782 12.1439 1.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.06 -0.05 -0.04 0.02 -0.01 -0.00 2 1 0.06 0.13 0.14 0.09 0.09 -0.10 0.03 0.04 -0.05 3 1 -0.08 -0.03 -0.01 0.09 -0.26 -0.04 0.07 -0.05 0.01 4 6 -0.01 -0.00 0.01 -0.08 0.00 0.13 -0.05 -0.01 0.03 5 6 -0.03 -0.00 0.01 -0.03 -0.01 0.10 -0.05 -0.01 0.03 6 6 0.03 0.01 0.01 0.18 -0.03 -0.02 0.06 -0.00 0.01 7 1 -0.39 0.04 0.31 0.38 -0.06 -0.14 0.19 -0.04 -0.03 8 1 0.02 -0.20 -0.51 0.22 0.21 -0.03 0.08 0.14 0.03 9 1 0.54 0.18 0.20 0.18 -0.24 -0.02 0.03 -0.08 -0.00 10 1 -0.04 -0.02 0.01 -0.02 0.07 0.10 -0.02 0.00 0.03 11 1 -0.02 -0.00 0.01 -0.15 0.07 0.11 -0.04 0.01 0.03 12 1 0.17 -0.02 -0.05 0.16 -0.04 -0.17 0.04 -0.03 -0.01 13 1 -0.02 -0.02 0.01 -0.13 -0.03 0.12 -0.04 -0.06 -0.01 14 8 0.00 0.01 -0.00 0.01 0.02 -0.04 -0.08 -0.06 -0.02 15 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 0.07 0.05 -0.03 16 1 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 0.19 0.10 0.12 17 6 -0.00 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.01 18 1 0.02 0.03 0.05 -0.07 -0.15 -0.23 0.07 0.28 0.42 19 1 -0.04 -0.03 0.01 0.29 0.18 0.01 -0.39 -0.35 0.06 20 1 0.02 0.02 -0.04 -0.15 0.01 0.29 0.22 0.02 -0.39 21 1 -0.01 -0.00 0.01 -0.03 -0.06 0.00 0.14 0.13 -0.18 22 17 -0.01 -0.01 -0.02 -0.07 0.04 -0.03 -0.00 0.02 -0.01 13 14 15 A A A Frequencies -- 294.2103 432.9790 461.1087 Red. masses -- 2.3765 2.9297 2.5354 Frc consts -- 0.1212 0.3236 0.3176 IR Inten -- 4.4089 54.0213 5.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.10 0.00 0.03 0.00 -0.01 0.11 -0.01 2 1 -0.08 -0.14 -0.20 0.02 0.16 -0.03 0.03 0.31 -0.01 3 1 -0.00 -0.25 -0.08 0.04 0.02 0.01 0.01 0.08 -0.00 4 6 0.01 0.10 0.16 -0.12 -0.00 0.00 -0.19 0.04 0.02 5 6 0.03 0.11 0.15 0.05 -0.02 -0.02 0.23 -0.06 -0.06 6 6 -0.13 -0.05 -0.11 0.00 -0.03 0.01 -0.01 -0.09 0.02 7 1 -0.34 0.17 -0.26 -0.03 -0.01 0.00 -0.15 0.00 -0.01 8 1 -0.15 -0.28 -0.26 -0.01 -0.09 0.03 -0.05 -0.33 0.10 9 1 -0.03 -0.21 -0.08 -0.02 0.00 -0.00 -0.10 0.02 -0.02 10 1 0.07 0.24 0.15 0.10 -0.03 -0.02 0.36 -0.09 -0.05 11 1 -0.00 0.21 0.16 -0.19 -0.03 -0.02 -0.51 -0.02 -0.07 12 1 -0.16 0.12 -0.26 0.09 -0.03 0.03 0.14 -0.01 0.03 13 1 0.06 0.09 0.10 -0.07 0.03 0.04 -0.25 0.06 0.18 14 8 0.02 -0.00 -0.01 -0.15 0.19 -0.02 0.05 -0.07 -0.02 15 6 0.04 -0.00 -0.01 0.06 -0.06 0.15 0.01 0.02 -0.06 16 1 0.07 0.00 0.01 0.11 -0.11 0.14 0.03 0.04 -0.04 17 6 0.02 -0.02 -0.01 0.11 -0.14 -0.10 -0.02 0.03 0.03 18 1 0.02 0.02 0.05 0.26 -0.35 -0.24 -0.08 0.12 0.08 19 1 -0.05 -0.07 -0.01 -0.16 0.16 -0.32 0.06 -0.09 0.11 20 1 0.06 -0.03 -0.07 0.28 -0.34 -0.27 -0.07 0.08 0.08 21 1 0.05 0.02 -0.03 0.12 -0.09 0.10 0.01 0.04 -0.09 22 17 0.04 -0.03 0.00 0.02 0.01 0.01 -0.01 0.01 0.02 16 17 18 A A A Frequencies -- 469.8041 797.9690 842.3670 Red. masses -- 2.6300 1.1000 1.6232 Frc consts -- 0.3420 0.4127 0.6786 IR Inten -- 1.5648 13.9183 265.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.19 0.03 0.01 0.01 -0.00 -0.04 -0.07 0.01 2 1 0.01 -0.18 -0.04 -0.00 -0.04 0.03 0.02 0.32 -0.16 3 1 0.03 -0.42 0.04 -0.03 0.02 -0.01 0.19 -0.08 0.08 4 6 -0.05 -0.09 0.12 0.02 0.00 0.01 -0.16 -0.03 -0.08 5 6 0.07 0.08 -0.16 0.00 -0.01 -0.01 0.03 0.02 0.07 6 6 -0.03 0.21 -0.02 -0.00 -0.00 0.00 0.01 0.06 -0.00 7 1 -0.06 0.10 0.17 0.01 -0.02 0.01 -0.09 0.20 -0.13 8 1 -0.04 0.18 0.07 0.00 0.02 -0.01 -0.02 -0.10 -0.00 9 1 -0.07 0.50 -0.04 0.00 -0.00 0.00 -0.06 -0.03 -0.03 10 1 0.14 0.20 -0.15 0.03 -0.02 -0.00 -0.18 0.06 0.06 11 1 -0.28 -0.24 0.06 -0.08 0.01 -0.02 0.56 -0.06 0.10 12 1 0.02 -0.10 -0.14 -0.02 0.03 -0.01 0.20 -0.30 0.15 13 1 -0.06 -0.08 0.18 -0.01 0.00 0.06 0.01 0.04 -0.35 14 8 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.05 0.01 0.04 15 6 0.01 0.00 -0.01 -0.06 -0.04 0.00 -0.00 -0.02 -0.02 16 1 0.02 0.00 -0.00 0.39 -0.12 0.24 0.05 -0.03 0.01 17 6 0.01 -0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.01 -0.01 18 1 -0.00 0.01 0.01 0.42 -0.23 0.11 0.07 -0.02 0.03 19 1 0.01 -0.02 0.01 0.16 0.11 -0.01 0.06 -0.01 0.02 20 1 0.00 -0.00 0.01 -0.13 0.46 -0.13 -0.05 0.12 -0.01 21 1 0.02 0.01 -0.03 -0.05 0.40 -0.26 -0.03 0.08 -0.00 22 17 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 859.2535 869.7509 943.5221 Red. masses -- 1.5121 1.9405 1.2218 Frc consts -- 0.6578 0.8649 0.6409 IR Inten -- 38.5249 52.9294 9.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.01 0.02 -0.06 -0.00 -0.03 0.05 0.02 2 1 -0.02 0.16 -0.25 0.02 -0.10 0.15 -0.02 0.13 -0.17 3 1 0.12 -0.30 0.06 -0.05 0.15 -0.02 0.08 -0.18 0.05 4 6 0.01 0.01 0.08 -0.01 0.01 -0.05 0.02 -0.02 0.02 5 6 -0.02 -0.01 -0.08 0.03 -0.00 0.05 0.03 -0.05 -0.01 6 6 0.04 -0.08 -0.00 -0.02 0.06 0.00 -0.09 0.03 0.00 7 1 -0.03 -0.21 0.23 0.00 0.16 -0.17 0.19 -0.07 -0.06 8 1 0.01 -0.16 0.20 -0.01 0.09 -0.14 -0.01 0.43 -0.30 9 1 -0.07 0.24 -0.04 0.04 -0.15 0.02 0.19 -0.18 0.10 10 1 -0.14 0.16 -0.09 0.20 -0.11 0.07 0.55 -0.24 0.03 11 1 0.38 -0.16 0.17 -0.12 0.12 -0.07 0.24 -0.15 0.08 12 1 0.00 0.21 -0.24 0.02 -0.15 0.16 0.03 0.10 -0.13 13 1 -0.03 0.05 -0.19 -0.11 -0.06 -0.04 -0.03 0.07 -0.16 14 8 0.01 -0.03 -0.04 0.03 -0.06 -0.09 -0.01 0.00 0.01 15 6 0.02 -0.03 0.05 0.06 -0.07 0.10 -0.01 0.01 0.00 16 1 0.08 -0.08 0.02 0.13 -0.17 0.01 -0.02 0.01 -0.00 17 6 -0.05 0.06 0.03 -0.11 0.14 0.06 0.01 -0.01 -0.01 18 1 0.03 -0.05 -0.05 0.01 -0.08 -0.12 0.00 0.00 0.01 19 1 -0.18 0.25 -0.10 -0.41 0.51 -0.21 0.03 -0.04 0.02 20 1 0.02 0.01 -0.07 0.06 -0.03 -0.13 -0.01 0.00 0.01 21 1 0.05 -0.05 -0.00 0.14 -0.16 -0.00 -0.01 0.00 -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 -- 988.6901 1002.3093 1031.5739 Red. masses -- 1.4726 1.3244 2.5756 Frc consts -- 0.8481 0.7839 1.6149 IR Inten -- 849.9195 284.8687 148.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.01 0.03 0.02 0.07 -0.06 0.02 -0.05 2 1 0.03 -0.20 0.16 -0.01 -0.19 -0.08 -0.00 0.30 -0.06 3 1 -0.04 0.06 -0.01 0.01 -0.34 0.06 0.09 0.14 -0.00 4 6 -0.01 0.09 -0.01 0.01 0.02 -0.05 0.07 -0.03 0.04 5 6 -0.01 0.02 -0.03 -0.01 0.01 -0.03 0.08 -0.09 0.07 6 6 0.03 -0.04 -0.01 0.06 0.05 0.06 -0.04 0.05 -0.06 7 1 -0.04 -0.07 0.10 -0.15 0.39 -0.31 0.02 -0.02 0.02 8 1 0.01 -0.14 0.09 0.00 -0.31 -0.03 -0.02 0.19 -0.02 9 1 -0.06 0.13 -0.04 -0.10 -0.31 0.01 0.03 0.20 -0.03 10 1 0.54 0.18 0.01 -0.09 -0.30 -0.03 -0.54 -0.04 0.03 11 1 0.32 0.35 0.07 -0.02 -0.25 -0.05 -0.05 -0.05 0.02 12 1 -0.02 -0.10 0.12 -0.08 0.25 -0.23 0.13 -0.17 0.10 13 1 -0.35 -0.07 -0.29 -0.17 -0.08 -0.05 -0.12 0.11 0.09 14 8 -0.01 -0.03 -0.04 0.00 -0.02 -0.04 0.03 -0.08 -0.11 15 6 -0.06 0.09 0.06 -0.04 0.06 0.03 -0.13 0.19 0.06 16 1 -0.06 0.06 0.00 -0.03 0.04 0.00 -0.11 0.14 -0.02 17 6 0.03 -0.05 0.01 0.02 -0.03 0.01 0.07 -0.08 0.09 18 1 0.05 -0.05 0.03 0.04 -0.04 0.01 0.18 -0.25 -0.03 19 1 0.06 -0.07 0.02 0.01 -0.02 0.00 -0.09 0.11 -0.06 20 1 0.02 -0.03 0.02 0.03 -0.04 0.01 0.19 -0.23 -0.04 21 1 -0.04 0.05 -0.00 -0.03 0.04 0.00 -0.12 0.14 -0.00 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 -- 1049.4824 1092.0725 1094.6164 Red. masses -- 2.0141 2.0274 1.5979 Frc consts -- 1.3070 1.4246 1.1280 IR Inten -- 4.0826 473.6666 70.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.10 -0.04 -0.02 0.01 -0.10 0.00 -0.05 2 1 0.01 0.25 -0.15 0.00 0.16 -0.05 -0.02 0.43 -0.13 3 1 0.26 -0.33 0.19 0.11 -0.03 0.05 0.14 0.14 0.02 4 6 0.06 0.17 -0.07 0.09 0.05 0.02 0.12 -0.06 0.05 5 6 -0.00 0.08 -0.06 0.03 -0.09 0.03 -0.10 0.00 -0.01 6 6 -0.03 -0.09 0.05 0.01 0.04 -0.04 0.09 0.04 0.01 7 1 0.11 -0.18 0.07 -0.07 0.09 -0.04 -0.18 0.24 -0.10 8 1 0.00 0.08 -0.05 -0.00 -0.03 0.04 0.02 -0.34 0.10 9 1 0.12 -0.20 0.10 -0.06 0.16 -0.07 -0.18 -0.01 -0.08 10 1 -0.12 -0.05 -0.08 -0.17 -0.17 0.02 0.54 -0.04 0.03 11 1 -0.30 0.08 -0.16 -0.06 0.08 -0.01 -0.13 -0.06 -0.01 12 1 0.23 -0.27 0.06 0.10 -0.12 0.04 0.16 -0.22 0.09 13 1 0.12 0.43 0.07 -0.26 0.09 -0.04 0.15 0.05 0.09 14 8 -0.00 -0.01 0.00 -0.04 0.00 -0.07 -0.01 0.00 0.01 15 6 -0.00 0.00 -0.02 0.05 -0.06 0.17 -0.01 -0.00 -0.03 16 1 0.01 0.00 -0.00 0.03 -0.00 0.19 0.01 0.01 -0.01 17 6 0.01 -0.00 0.02 -0.03 0.03 -0.15 0.01 0.00 0.02 18 1 0.01 -0.03 -0.02 -0.21 0.37 0.14 0.01 -0.04 -0.03 19 1 -0.04 0.04 -0.02 0.27 -0.35 0.14 -0.05 0.05 -0.02 20 1 0.04 -0.04 -0.02 -0.28 0.27 0.16 0.05 -0.05 -0.02 21 1 -0.00 0.00 -0.02 0.04 -0.04 0.10 0.01 -0.00 -0.04 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 -- 1142.0409 1165.2303 1216.4337 Red. masses -- 2.1276 1.6273 1.9369 Frc consts -- 1.6350 1.3018 1.6886 IR Inten -- 149.8827 12.6256 555.0630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.00 -0.00 0.01 0.01 -0.03 -0.07 2 1 -0.00 0.11 0.06 -0.00 0.00 -0.01 0.03 0.02 0.17 3 1 -0.04 0.27 -0.09 0.01 -0.03 0.01 -0.02 0.26 -0.07 4 6 -0.01 -0.09 0.04 0.01 0.01 -0.00 0.04 0.07 0.16 5 6 0.01 0.16 -0.09 -0.01 -0.02 0.01 0.04 -0.06 -0.15 6 6 -0.02 -0.06 0.13 0.01 0.01 -0.02 -0.01 0.03 0.07 7 1 0.13 -0.02 -0.07 -0.02 0.00 0.01 0.04 0.15 -0.18 8 1 -0.00 0.01 -0.15 0.00 -0.00 0.02 -0.01 -0.08 -0.14 9 1 0.14 -0.49 0.18 -0.02 0.06 -0.02 0.01 -0.24 0.07 10 1 -0.05 0.40 -0.10 0.03 -0.05 0.02 -0.36 -0.27 -0.18 11 1 0.03 -0.30 0.05 -0.07 0.04 -0.02 0.26 0.19 0.21 12 1 0.01 -0.13 0.12 0.00 0.01 -0.02 -0.01 -0.14 0.16 13 1 0.11 -0.16 0.04 0.03 0.02 -0.02 -0.35 0.12 -0.11 14 8 0.02 -0.03 -0.08 -0.05 -0.03 0.01 -0.04 0.02 0.07 15 6 0.01 0.04 0.12 0.15 0.11 -0.02 0.02 -0.01 -0.08 16 1 -0.07 0.05 0.05 -0.15 -0.14 -0.51 0.07 -0.11 -0.14 17 6 -0.01 -0.02 -0.04 -0.10 -0.07 0.00 -0.01 0.01 0.01 18 1 -0.00 0.08 0.09 0.30 -0.21 0.13 0.03 -0.05 -0.03 19 1 0.13 -0.10 0.05 0.18 0.13 -0.01 -0.03 0.04 -0.02 20 1 -0.11 0.13 0.05 -0.15 0.35 -0.14 0.02 -0.01 -0.04 21 1 -0.08 0.06 0.20 -0.10 -0.12 0.49 0.10 -0.13 -0.15 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 -- 1289.6941 1303.7710 1312.7668 Red. masses -- 1.2077 1.1425 1.2069 Frc consts -- 1.1835 1.1442 1.2254 IR Inten -- 765.6533 349.5068 277.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 0.01 0.06 2 1 0.03 -0.01 0.05 0.02 -0.01 0.04 -0.02 0.12 -0.18 3 1 -0.09 0.09 -0.05 -0.06 0.07 -0.04 0.01 -0.09 0.06 4 6 -0.07 0.01 0.04 -0.04 0.01 0.03 -0.01 -0.05 -0.01 5 6 -0.04 -0.01 -0.03 -0.03 0.01 -0.01 0.00 -0.06 -0.06 6 6 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 0.03 0.04 7 1 -0.01 -0.02 0.04 -0.01 -0.03 0.05 0.06 0.08 -0.10 8 1 0.00 -0.04 0.02 0.00 -0.02 0.04 -0.01 -0.03 -0.12 9 1 -0.04 0.00 -0.04 -0.02 0.01 -0.03 -0.02 -0.09 0.03 10 1 0.04 -0.40 -0.03 0.02 -0.31 -0.01 -0.07 0.20 -0.07 11 1 0.11 0.10 0.09 0.06 -0.02 0.05 0.04 0.79 0.00 12 1 -0.10 0.04 0.03 -0.07 0.02 0.03 0.01 0.10 -0.13 13 1 0.38 0.37 0.09 0.24 0.23 0.04 0.19 -0.24 0.18 14 8 0.01 -0.03 -0.04 0.04 0.01 -0.03 0.01 0.00 -0.02 15 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.01 -0.01 0.00 16 1 0.11 -0.14 -0.04 -0.32 0.53 0.35 -0.11 0.15 0.10 17 6 0.04 0.02 -0.00 -0.05 -0.04 0.01 -0.00 -0.01 0.01 18 1 -0.11 0.09 -0.03 0.12 -0.10 0.06 0.01 -0.02 0.00 19 1 -0.04 -0.02 0.00 0.05 0.05 -0.01 -0.00 0.02 -0.00 20 1 0.05 -0.10 0.05 -0.07 0.15 -0.06 -0.00 0.02 -0.01 21 1 -0.34 0.42 0.32 0.24 -0.32 -0.13 -0.04 0.05 0.06 22 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1353.0775 1375.9478 1396.3434 Red. masses -- 1.1477 1.2538 1.2423 Frc consts -- 1.2380 1.3986 1.4271 IR Inten -- 23.4791 13.9580 14.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.03 2 1 0.02 -0.07 -0.01 -0.00 -0.01 0.00 -0.04 -0.16 0.13 3 1 -0.08 0.04 -0.03 0.00 -0.01 0.00 0.10 -0.16 0.01 4 6 -0.00 -0.05 -0.01 0.00 0.00 -0.00 0.01 0.02 0.01 5 6 -0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 6 6 0.01 0.01 0.04 -0.00 0.00 -0.00 0.03 -0.09 0.05 7 1 -0.06 0.15 -0.12 0.01 -0.01 0.00 -0.25 0.24 -0.21 8 1 0.02 0.06 -0.13 -0.00 -0.01 0.01 0.10 0.42 -0.25 9 1 -0.09 -0.00 0.00 0.01 -0.01 0.00 -0.26 0.31 -0.06 10 1 0.02 0.52 -0.00 0.00 0.01 0.00 -0.02 0.02 -0.02 11 1 -0.14 -0.01 -0.04 0.01 -0.00 -0.00 0.02 -0.08 0.01 12 1 -0.06 0.10 -0.05 0.01 -0.01 0.00 0.10 -0.14 0.13 13 1 0.02 0.73 -0.23 -0.02 -0.01 0.00 -0.06 -0.09 -0.00 14 8 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 15 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.05 -0.02 16 1 0.05 -0.02 0.01 0.03 -0.00 -0.00 -0.25 0.24 0.08 17 6 -0.00 -0.00 -0.01 0.09 -0.12 0.02 0.00 -0.00 0.02 18 1 0.00 0.01 0.01 -0.46 0.31 0.08 -0.02 -0.03 -0.04 19 1 0.01 -0.01 0.00 -0.32 0.39 -0.33 -0.04 0.05 -0.01 20 1 -0.01 0.01 0.01 -0.17 0.52 0.06 0.03 0.02 -0.04 21 1 0.05 -0.08 -0.03 -0.01 -0.03 0.01 -0.17 0.29 0.09 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 -- 1399.3534 1409.5683 1456.5167 Red. masses -- 1.2485 1.3021 1.1159 Frc consts -- 1.4404 1.5242 1.3948 IR Inten -- 20.3874 225.2996 21.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.04 0.02 -0.08 0.03 -0.00 0.01 0.01 2 1 0.08 0.38 -0.19 0.07 0.26 -0.09 -0.01 -0.00 -0.06 3 1 -0.16 0.38 -0.03 -0.07 0.33 -0.01 -0.02 0.04 0.00 4 6 -0.01 0.02 -0.01 0.03 0.05 -0.00 0.01 -0.06 0.02 5 6 0.00 0.03 -0.00 0.01 -0.04 0.02 0.01 0.04 -0.02 6 6 0.02 -0.07 0.03 -0.02 0.04 -0.01 -0.00 -0.04 -0.04 7 1 -0.19 0.14 -0.12 0.11 -0.06 0.03 -0.39 0.20 -0.06 8 1 0.08 0.32 -0.14 -0.04 -0.17 0.08 0.03 0.30 0.56 9 1 -0.17 0.23 -0.05 0.12 -0.09 0.04 0.41 -0.13 0.13 10 1 0.00 -0.11 -0.00 0.00 0.21 0.02 -0.02 -0.11 -0.02 11 1 0.07 -0.05 0.01 -0.04 -0.24 -0.02 -0.13 0.20 -0.02 12 1 -0.21 0.24 -0.26 -0.15 0.18 -0.22 0.03 0.03 -0.06 13 1 0.05 -0.13 0.12 -0.22 -0.08 -0.12 -0.06 0.06 -0.29 14 8 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 15 6 -0.03 0.04 0.02 0.06 -0.07 -0.03 0.00 -0.01 0.00 16 1 0.14 -0.17 -0.08 -0.32 0.30 0.08 -0.06 0.02 -0.03 17 6 0.00 -0.00 -0.02 -0.00 0.00 0.03 0.00 0.00 0.00 18 1 0.01 0.03 0.04 -0.04 -0.05 -0.07 -0.01 -0.02 -0.04 19 1 0.01 -0.02 -0.01 -0.04 0.05 -0.00 -0.03 -0.02 0.00 20 1 -0.03 -0.00 0.05 0.05 0.02 -0.08 -0.00 0.02 0.00 21 1 0.12 -0.18 -0.07 -0.21 0.38 0.08 -0.01 0.07 -0.04 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 -- 1466.8286 1474.4853 1479.0962 Red. masses -- 1.0440 1.0516 1.0893 Frc consts -- 1.3235 1.3470 1.4041 IR Inten -- 4.2258 3.2315 13.3029 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 0.00 -0.01 2 1 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.02 0.09 0.01 3 1 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.02 4 6 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 5 6 0.00 0.00 -0.00 0.01 0.02 0.00 -0.01 0.05 0.01 6 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.04 0.03 7 1 -0.02 0.01 -0.01 -0.02 -0.07 0.14 0.42 0.05 -0.47 8 1 0.00 0.01 0.03 0.01 -0.00 -0.09 -0.05 -0.26 -0.03 9 1 0.03 -0.01 0.01 -0.13 -0.09 -0.05 0.25 0.52 0.12 10 1 0.00 -0.00 -0.00 -0.02 -0.05 0.00 -0.01 -0.13 0.01 11 1 0.01 0.01 0.00 -0.06 0.05 -0.01 -0.15 0.07 -0.03 12 1 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.11 0.03 0.07 13 1 -0.01 0.01 0.01 0.02 0.02 -0.10 0.04 -0.01 -0.28 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 0.00 0.02 -0.02 0.02 -0.00 -0.00 0.00 16 1 -0.04 -0.02 -0.03 -0.29 -0.03 -0.26 -0.03 -0.00 -0.02 17 6 -0.04 -0.03 -0.01 0.01 -0.00 -0.04 0.00 -0.00 -0.00 18 1 -0.10 0.34 0.40 0.33 0.07 0.33 0.04 0.01 0.04 19 1 0.53 0.47 -0.07 -0.24 0.10 -0.14 -0.02 0.01 -0.02 20 1 0.21 -0.31 -0.24 -0.21 -0.19 0.47 -0.02 -0.03 0.05 21 1 0.00 0.07 -0.08 0.10 0.24 -0.29 0.01 0.03 -0.03 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 -- 1481.8714 1486.1095 1489.2391 Red. masses -- 1.0515 1.1066 1.0761 Frc consts -- 1.3604 1.4400 1.4062 IR Inten -- 43.1608 66.2151 6.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.01 -0.02 -0.04 -0.00 0.01 0.02 2 1 0.07 0.28 -0.22 0.05 0.21 0.52 -0.06 -0.28 -0.34 3 1 -0.48 -0.40 -0.15 0.38 -0.16 0.09 -0.21 0.18 -0.05 4 6 0.02 0.02 -0.01 -0.01 0.04 -0.02 -0.01 0.05 -0.01 5 6 0.00 -0.02 -0.00 -0.01 -0.06 -0.01 -0.02 -0.04 -0.01 6 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 7 1 -0.07 0.03 0.02 -0.06 0.12 -0.12 0.04 0.12 -0.23 8 1 0.00 0.05 0.07 -0.01 0.05 0.20 -0.02 -0.03 0.18 9 1 0.04 -0.06 0.01 0.21 0.00 0.08 0.25 0.13 0.10 10 1 0.01 0.08 -0.01 0.05 0.17 -0.01 0.05 0.11 -0.01 11 1 0.05 -0.04 0.00 0.12 -0.08 0.02 0.22 -0.15 0.06 12 1 -0.34 -0.07 0.52 -0.30 0.15 0.01 0.34 -0.17 -0.04 13 1 -0.03 -0.04 0.14 0.08 -0.03 0.25 -0.03 0.06 0.42 14 8 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.02 16 1 -0.02 -0.00 -0.02 0.08 0.02 0.07 0.05 0.04 0.06 17 6 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 18 1 -0.01 -0.01 -0.02 0.15 0.03 0.16 0.14 0.02 0.13 19 1 0.01 -0.01 0.01 -0.08 0.05 -0.06 -0.08 0.04 -0.05 20 1 0.01 0.01 -0.02 -0.08 -0.10 0.20 -0.08 -0.08 0.18 21 1 0.01 0.02 -0.02 -0.02 -0.07 0.09 -0.03 -0.04 0.08 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 -- 1506.2117 1588.7521 2773.0127 Red. masses -- 1.0873 1.4586 1.0819 Frc consts -- 1.4534 2.1692 4.9017 IR Inten -- 43.1362 1056.9507 335.4216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 2 1 0.00 0.03 -0.10 -0.03 -0.10 -0.05 0.00 0.00 0.00 3 1 -0.10 0.00 -0.02 -0.04 0.04 -0.02 0.00 -0.00 -0.00 4 6 0.02 -0.00 0.02 -0.03 0.13 0.05 0.00 0.00 0.00 5 6 0.01 0.01 0.00 -0.02 -0.12 -0.03 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 -0.03 -0.04 0.10 -0.06 0.08 -0.05 -0.00 0.00 0.00 8 1 0.01 0.03 -0.07 -0.00 0.06 0.05 0.01 -0.00 0.00 9 1 -0.10 -0.06 -0.04 0.05 -0.04 0.02 -0.00 -0.00 0.00 10 1 -0.04 -0.04 0.00 -0.01 0.17 -0.04 -0.00 0.00 -0.02 11 1 -0.16 0.02 -0.03 -0.23 -0.18 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.02 0.04 0.10 -0.10 0.05 -0.00 -0.00 0.00 13 1 -0.07 -0.12 -0.34 0.63 -0.40 -0.43 -0.04 0.00 -0.00 14 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.01 0.00 -0.07 -0.03 0.02 0.03 -0.07 -0.03 -0.03 16 1 0.33 0.15 0.39 -0.02 -0.09 -0.08 0.04 0.10 -0.10 17 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.18 0.06 0.21 -0.03 0.01 -0.02 -0.01 -0.02 0.02 19 1 -0.08 0.11 -0.09 0.02 -0.03 0.02 0.00 -0.00 -0.02 20 1 -0.07 -0.17 0.22 0.00 0.02 -0.02 -0.02 -0.01 -0.01 21 1 -0.23 -0.22 0.45 0.09 -0.01 -0.09 0.78 0.32 0.50 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 -- 2817.8334 2993.3837 3014.5625 Red. masses -- 1.0682 1.0354 1.0352 Frc consts -- 4.9972 5.4664 5.5428 IR Inten -- 310.8708 72.9411 53.2063 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 -0.02 0.04 -0.03 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.62 -0.10 -0.03 3 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.18 0.02 0.59 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 -0.00 0.00 -0.00 -0.01 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 -0.00 0.00 0.02 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.22 -0.35 -0.22 13 1 0.03 -0.00 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 -0.05 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.46 0.65 -0.57 -0.01 -0.02 0.01 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.03 -0.04 -0.01 0.00 -0.00 0.00 18 1 -0.01 -0.02 0.01 0.24 0.35 -0.29 0.00 0.00 -0.00 19 1 -0.00 0.01 0.03 -0.18 0.28 0.62 -0.00 0.00 0.00 20 1 -0.02 -0.01 -0.01 -0.40 -0.16 -0.24 -0.00 -0.00 -0.00 21 1 -0.14 -0.08 -0.07 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 -- 3022.2429 3031.5329 3050.6199 Red. masses -- 1.0449 1.0824 1.0986 Frc consts -- 5.6234 5.8607 6.0235 IR Inten -- 8.9772 26.2294 91.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.09 -0.01 0.00 0.00 -0.00 -0.00 3 1 -0.00 0.00 0.01 0.05 -0.00 -0.17 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.01 0.02 -0.00 -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 -0.05 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 7 1 -0.14 -0.24 -0.17 -0.01 -0.01 -0.01 0.01 0.01 0.01 8 1 0.84 -0.12 0.02 0.09 -0.01 0.00 -0.02 0.00 -0.00 9 1 -0.15 0.01 0.37 -0.00 -0.00 0.00 0.01 -0.00 -0.02 10 1 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.00 -0.00 -0.00 11 1 0.02 0.00 -0.08 -0.24 0.00 0.94 0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.04 -0.05 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 18 1 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.25 -0.38 0.28 19 1 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.19 0.29 0.61 20 1 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.39 0.14 0.20 21 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 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 -- 3061.7716 3068.3168 3080.6287 Red. masses -- 1.1021 1.1012 1.1002 Frc consts -- 6.0874 6.1085 6.1519 IR Inten -- 92.5783 49.1299 54.4462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.08 0.00 0.05 -0.04 -0.05 -0.06 2 1 0.00 -0.00 -0.00 0.71 -0.12 -0.01 0.25 -0.05 -0.02 3 1 0.00 -0.00 -0.01 0.17 -0.01 -0.63 -0.12 -0.00 0.37 4 6 0.00 0.00 -0.00 -0.00 0.00 0.02 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 8 1 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 9 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.03 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 11 1 -0.00 0.00 0.00 0.05 0.00 -0.18 -0.03 -0.00 0.10 12 1 -0.00 -0.00 -0.00 0.03 0.08 0.06 0.41 0.67 0.39 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 1 0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.07 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.30 0.46 -0.38 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.61 0.21 0.36 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.03 0.01 0.01 -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 -- 3086.6300 3125.5196 3161.7690 Red. masses -- 1.0894 1.1012 1.0898 Frc consts -- 6.1154 6.3379 6.4186 IR Inten -- 20.4795 16.5492 18.6842 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 -0.00 -0.08 6 6 0.07 0.02 -0.04 -0.02 -0.05 -0.07 -0.00 -0.01 -0.02 7 1 -0.15 -0.30 -0.21 0.36 0.64 0.42 0.07 0.12 0.08 8 1 -0.47 0.07 -0.02 0.10 -0.02 -0.01 -0.01 0.00 -0.00 9 1 -0.26 0.01 0.73 -0.17 -0.00 0.43 -0.05 -0.00 0.14 10 1 0.00 -0.00 -0.06 0.02 -0.00 -0.21 -0.07 0.01 0.97 11 1 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.02 0.00 0.06 12 1 0.02 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.01 -0.01 0.01 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 -0.01 -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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 729.664526 2802.022196 3279.477875 X 0.999539 -0.027027 -0.013817 Y 0.026717 0.999397 -0.022177 Z 0.014408 0.021798 0.999659 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11870 0.03091 0.02641 Rotational constants (GHZ): 2.47338 0.64409 0.55031 1 imaginary frequencies ignored. Zero-point vibrational energy 484570.9 (Joules/Mol) 115.81522 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.10 87.98 100.24 137.59 182.46 (Kelvin) 240.91 273.88 281.98 302.64 376.55 403.99 423.30 622.96 663.43 675.94 1148.10 1211.98 1236.27 1251.38 1357.52 1422.50 1442.10 1484.20 1509.97 1571.25 1574.91 1643.14 1676.51 1750.18 1855.58 1875.84 1888.78 1946.78 1979.68 2009.03 2013.36 2028.05 2095.60 2110.44 2121.46 2128.09 2132.08 2138.18 2142.68 2167.10 2285.86 3989.75 4054.23 4306.81 4337.28 4348.33 4361.70 4389.16 4405.21 4414.62 4432.34 4440.97 4496.93 4549.08 Zero-point correction= 0.184563 (Hartree/Particle) Thermal correction to Energy= 0.196382 Thermal correction to Enthalpy= 0.197327 Thermal correction to Gibbs Free Energy= 0.145645 Sum of electronic and zero-point Energies= -772.535608 Sum of electronic and thermal Energies= -772.523789 Sum of electronic and thermal Enthalpies= -772.522845 Sum of electronic and thermal Free Energies= -772.574527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.232 39.509 108.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.284 Vibrational 121.454 33.547 37.832 Vibration 1 0.595 1.980 5.108 Vibration 2 0.597 1.973 4.420 Vibration 3 0.598 1.969 4.163 Vibration 4 0.603 1.952 3.542 Vibration 5 0.611 1.926 2.994 Vibration 6 0.624 1.883 2.464 Vibration 7 0.634 1.853 2.224 Vibration 8 0.636 1.845 2.170 Vibration 9 0.643 1.825 2.041 Vibration 10 0.669 1.743 1.650 Vibration 11 0.680 1.709 1.529 Vibration 12 0.689 1.685 1.450 Vibration 13 0.794 1.398 0.849 Vibration 14 0.819 1.336 0.763 Vibration 15 0.827 1.317 0.738 Q Log10(Q) Ln(Q) Total Bot 0.101903D-66 -66.991814 -154.254352 Total V=0 0.796773D+18 17.901335 41.219347 Vib (Bot) 0.174284D-80 -80.758743 -185.953877 Vib (Bot) 1 0.479243D+01 0.680556 1.567038 Vib (Bot) 2 0.337657D+01 0.528476 1.216861 Vib (Bot) 3 0.296041D+01 0.471352 1.085327 Vib (Bot) 4 0.214791D+01 0.332015 0.764494 Vib (Bot) 5 0.160885D+01 0.206516 0.475520 Vib (Bot) 6 0.120458D+01 0.080837 0.186134 Vib (Bot) 7 0.105126D+01 0.021711 0.049990 Vib (Bot) 8 0.101894D+01 0.008148 0.018763 Vib (Bot) 9 0.944091D+00 -0.024986 -0.057533 Vib (Bot) 10 0.741518D+00 -0.129878 -0.299056 Vib (Bot) 11 0.684445D+00 -0.164661 -0.379146 Vib (Bot) 12 0.648487D+00 -0.188099 -0.433113 Vib (Bot) 13 0.401481D+00 -0.396335 -0.912595 Vib (Bot) 14 0.368529D+00 -0.433529 -0.998237 Vib (Bot) 15 0.359090D+00 -0.444797 -1.024183 Vib (V=0) 0.136272D+05 4.134406 9.519822 Vib (V=0) 1 0.531844D+01 0.725785 1.671181 Vib (V=0) 2 0.391339D+01 0.592553 1.364404 Vib (V=0) 3 0.350233D+01 0.544358 1.253430 Vib (V=0) 4 0.270534D+01 0.432221 0.995226 Vib (V=0) 5 0.218475D+01 0.339403 0.781504 Vib (V=0) 6 0.180423D+01 0.256292 0.590135 Vib (V=0) 7 0.166411D+01 0.221182 0.509290 Vib (V=0) 8 0.163501D+01 0.213519 0.491646 Vib (V=0) 9 0.156832D+01 0.195435 0.450005 Vib (V=0) 10 0.139434D+01 0.144370 0.332423 Vib (V=0) 11 0.134762D+01 0.129569 0.298343 Vib (V=0) 12 0.131886D+01 0.120199 0.276769 Vib (V=0) 13 0.114124D+01 0.057376 0.132114 Vib (V=0) 14 0.112114D+01 0.049659 0.114345 Vib (V=0) 15 0.111559D+01 0.047503 0.109379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.926927D+06 5.967045 13.739630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002680 -0.000002636 -0.000000511 2 1 0.000002026 -0.000005217 -0.000003225 3 1 0.000003187 -0.000001490 -0.000003092 4 6 -0.000003967 -0.000001744 -0.000002506 5 6 -0.000004319 -0.000003200 -0.000000249 6 6 -0.000004530 -0.000002304 0.000006501 7 1 -0.000008419 -0.000000822 0.000006020 8 1 -0.000000201 -0.000000993 -0.000001227 9 1 -0.000007284 -0.000006324 -0.000000592 10 1 -0.000002664 0.000000283 -0.000003384 11 1 -0.000001355 -0.000007633 -0.000004080 12 1 0.000004292 -0.000004336 -0.000004738 13 1 0.000003505 0.000002554 0.000004674 14 8 -0.000000343 -0.000007091 -0.000006438 15 6 0.000002427 0.000003030 -0.000002210 16 1 0.000009039 0.000007831 -0.000002244 17 6 0.000004372 0.000008140 0.000003117 18 1 0.000004297 0.000006047 0.000003570 19 1 0.000001684 0.000004792 -0.000000984 20 1 -0.000000277 0.000007584 0.000000618 21 1 -0.000000541 0.000007897 0.000006759 22 17 -0.000003608 -0.000004369 0.000004222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009039 RMS 0.000004379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019008 RMS 0.000003393 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 --- -0.02983 0.00180 0.00202 0.00274 0.00350 Eigenvalues --- 0.00509 0.00834 0.01373 0.02498 0.02693 Eigenvalues --- 0.03600 0.04080 0.04336 0.04366 0.04421 Eigenvalues --- 0.04458 0.04475 0.04733 0.04815 0.05013 Eigenvalues --- 0.05679 0.05946 0.06016 0.08809 0.09495 Eigenvalues --- 0.10136 0.10673 0.11592 0.11779 0.11856 Eigenvalues --- 0.12048 0.12188 0.12635 0.13296 0.13732 Eigenvalues --- 0.14628 0.15128 0.15913 0.16633 0.18320 Eigenvalues --- 0.19649 0.23065 0.26185 0.26941 0.27757 Eigenvalues --- 0.29188 0.30400 0.32530 0.32578 0.32638 Eigenvalues --- 0.32782 0.32902 0.32984 0.33537 0.33852 Eigenvalues --- 0.34059 0.34650 0.35265 0.37628 0.38832 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67026 0.57815 0.28682 -0.12543 0.11827 D11 D27 A18 D25 D26 1 -0.10750 0.07825 -0.07715 0.07705 0.07397 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089605 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.87741 0.00000 0.00000 0.00000 0.00000 2.87741 R4 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R5 2.71292 -0.00000 0.00000 -0.00001 -0.00001 2.71291 R6 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 R7 2.30785 -0.00001 0.00000 -0.00008 -0.00008 2.30778 R8 2.83138 -0.00000 0.00000 -0.00003 -0.00003 2.83135 R9 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R10 4.28974 0.00000 0.00000 0.00022 0.00022 4.28996 R11 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R12 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 R13 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R14 2.83442 -0.00000 0.00000 0.00017 0.00017 2.83459 R15 2.61137 0.00000 0.00000 -0.00000 -0.00000 2.61137 R16 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 R17 2.90155 -0.00000 0.00000 0.00001 0.00001 2.90156 R18 2.10798 0.00000 0.00000 0.00002 0.00002 2.10800 R19 2.06821 -0.00000 0.00000 0.00000 0.00000 2.06822 R20 2.07201 -0.00000 0.00000 -0.00000 -0.00000 2.07201 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A1 1.87975 -0.00000 0.00000 0.00001 0.00001 1.87976 A2 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A3 1.88638 0.00000 0.00000 0.00001 0.00001 1.88639 A4 1.93899 -0.00000 0.00000 -0.00000 -0.00000 1.93899 A5 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87635 A6 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A7 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05045 A8 1.96041 -0.00000 0.00000 0.00002 0.00002 1.96043 A9 1.87268 0.00001 0.00000 0.00002 0.00002 1.87270 A10 1.95095 0.00000 0.00000 0.00003 0.00003 1.95098 A11 1.80924 -0.00001 0.00000 -0.00008 -0.00008 1.80917 A12 1.79201 0.00000 0.00000 -0.00000 -0.00000 1.79200 A13 2.08410 -0.00000 0.00000 0.00001 0.00001 2.08411 A14 2.02279 0.00000 0.00000 0.00001 0.00001 2.02280 A15 1.91039 0.00000 0.00000 -0.00002 -0.00002 1.91037 A16 2.00809 -0.00000 0.00000 -0.00003 -0.00003 2.00806 A17 1.75652 0.00000 0.00000 0.00004 0.00004 1.75656 A18 1.57867 -0.00000 0.00000 -0.00002 -0.00002 1.57865 A19 1.95498 0.00000 0.00000 0.00001 0.00001 1.95499 A20 1.88447 -0.00000 0.00000 -0.00005 -0.00005 1.88443 A21 1.94515 0.00000 0.00000 0.00003 0.00003 1.94517 A22 1.88898 0.00000 0.00000 -0.00003 -0.00003 1.88895 A23 1.90771 0.00000 0.00000 0.00003 0.00003 1.90774 A24 1.88006 0.00000 0.00000 0.00001 0.00001 1.88007 A25 1.82248 -0.00002 0.00000 -0.00017 -0.00017 1.82231 A26 1.95605 -0.00000 0.00000 0.00000 0.00000 1.95605 A27 1.98495 0.00000 0.00000 0.00005 0.00005 1.98500 A28 1.94191 -0.00000 0.00000 -0.00003 -0.00003 1.94189 A29 1.87657 -0.00000 0.00000 -0.00001 -0.00001 1.87657 A30 1.82388 0.00000 0.00000 -0.00000 -0.00000 1.82388 A31 1.87112 -0.00000 0.00000 -0.00002 -0.00002 1.87110 A32 1.93094 -0.00000 0.00000 0.00008 0.00008 1.93102 A33 1.94545 0.00000 0.00000 -0.00001 -0.00001 1.94543 A34 1.92717 -0.00000 0.00000 -0.00004 -0.00004 1.92713 A35 1.88883 0.00000 0.00000 -0.00001 -0.00001 1.88882 A36 1.88173 0.00000 0.00000 -0.00001 -0.00001 1.88171 A37 1.88781 -0.00000 0.00000 0.00000 0.00000 1.88781 A38 3.22853 -0.00001 0.00000 -0.00004 -0.00004 3.22849 A39 3.14965 -0.00001 0.00000 -0.00019 -0.00019 3.14945 D1 1.22765 0.00000 0.00000 -0.00012 -0.00012 1.22753 D2 -1.07164 -0.00000 0.00000 -0.00019 -0.00019 -1.07182 D3 -3.02821 -0.00000 0.00000 -0.00021 -0.00021 -3.02842 D4 -0.87010 0.00000 0.00000 -0.00013 -0.00013 -0.87023 D5 3.11380 -0.00000 0.00000 -0.00019 -0.00019 3.11361 D6 1.15723 -0.00000 0.00000 -0.00021 -0.00021 1.15701 D7 -2.95380 0.00000 0.00000 -0.00012 -0.00012 -2.95391 D8 1.03011 -0.00000 0.00000 -0.00018 -0.00018 1.02992 D9 -0.92647 -0.00000 0.00000 -0.00020 -0.00020 -0.92667 D10 -3.07929 -0.00000 0.00000 -0.00011 -0.00011 -3.07941 D11 0.68192 0.00000 0.00000 -0.00009 -0.00009 0.68183 D12 -1.07068 0.00000 0.00000 -0.00007 -0.00007 -1.07075 D13 -0.77573 -0.00000 0.00000 -0.00005 -0.00005 -0.77579 D14 2.98548 0.00000 0.00000 -0.00003 -0.00003 2.98544 D15 1.23288 0.00000 0.00000 -0.00001 -0.00001 1.23287 D16 1.14229 -0.00000 0.00000 -0.00009 -0.00009 1.14220 D17 -1.37969 -0.00000 0.00000 -0.00006 -0.00006 -1.37975 D18 -3.13229 -0.00000 0.00000 -0.00004 -0.00004 -3.13233 D19 -1.56377 0.00000 0.00000 0.00004 0.00004 -1.56373 D20 0.61971 -0.00000 0.00000 -0.00004 -0.00004 0.61967 D21 2.66859 -0.00000 0.00000 -0.00002 -0.00002 2.66856 D22 3.02593 -0.00000 0.00000 -0.00086 -0.00086 3.02508 D23 -1.17907 -0.00000 0.00000 -0.00092 -0.00092 -1.17999 D24 0.88241 -0.00000 0.00000 -0.00092 -0.00092 0.88148 D25 -0.73031 -0.00000 0.00000 -0.00086 -0.00086 -0.73117 D26 1.34787 -0.00000 0.00000 -0.00093 -0.00093 1.34695 D27 -2.87383 -0.00000 0.00000 -0.00093 -0.00093 -2.87476 D28 0.93731 -0.00000 0.00000 -0.00087 -0.00087 0.93645 D29 3.01550 -0.00000 0.00000 -0.00093 -0.00093 3.01457 D30 -1.20621 -0.00000 0.00000 -0.00094 -0.00094 -1.20714 D31 1.98932 0.00000 0.00000 0.00097 0.00097 1.99029 D32 -2.16081 0.00001 0.00000 0.00100 0.00100 -2.15981 D33 -0.04572 0.00000 0.00000 0.00099 0.00099 -0.04473 D34 1.03269 0.00000 0.00000 0.00107 0.00107 1.03376 D35 3.13531 0.00000 0.00000 0.00110 0.00110 3.13641 D36 -1.04907 0.00000 0.00000 0.00107 0.00107 -1.04801 D37 -3.07413 0.00000 0.00000 0.00110 0.00110 -3.07303 D38 -0.97150 0.00000 0.00000 0.00113 0.00113 -0.97037 D39 1.12729 0.00000 0.00000 0.00110 0.00110 1.12839 D40 -1.12149 0.00000 0.00000 0.00109 0.00109 -1.12040 D41 0.98114 0.00000 0.00000 0.00112 0.00112 0.98226 D42 3.07994 0.00000 0.00000 0.00109 0.00109 3.08102 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003842 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-3.407196D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5227 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0923 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4356 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0947 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2212 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4983 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2701 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,14) 1.5 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3819 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1104 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5354 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1155 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0945 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.5636 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.0824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0958 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.5071 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.7239 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4824 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.3244 -DE/DX = 0.0 ! ! A9 A(1,4,13) 107.2981 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.7831 -DE/DX = 0.0 ! ! A11 A(5,4,13) 103.6575 -DE/DX = 0.0 ! ! A12 A(11,4,13) 102.6743 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4109 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.898 -DE/DX = 0.0 ! ! A15 A(4,5,22) 109.456 -DE/DX = 0.0 ! ! A16 A(6,5,10) 115.0534 -DE/DX = 0.0 ! ! A17 A(6,5,22) 100.6437 -DE/DX = 0.0 ! ! A18 A(10,5,22) 90.4501 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.0127 -DE/DX = 0.0 ! ! A20 A(5,6,8) 107.9697 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.4503 -DE/DX = 0.0 ! ! A22 A(7,6,8) 108.2291 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.3053 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.7201 -DE/DX = 0.0 ! ! A25 A(13,14,15) 104.4106 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.0735 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.7321 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.2618 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.5194 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.5006 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.2061 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.6391 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4652 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.4162 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2213 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.8142 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1637 -DE/DX = 0.0 ! ! A38 L(4,13,14,8,-1) 184.9789 -DE/DX = 0.0 ! ! A39 L(4,13,14,8,-2) 180.4504 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 70.3321 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -61.4108 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -173.5156 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -49.8603 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 178.3969 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 66.292 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -169.2468 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 59.0103 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -53.0945 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -176.437 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 39.0657 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -61.3493 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -44.4495 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 171.0533 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 70.6383 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 65.4433 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -79.054 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) -179.469 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) -89.5954 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) 35.5045 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 152.8973 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 173.3241 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -67.6083 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 50.5053 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -41.8931 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 77.1745 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -164.7118 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 53.6545 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 172.7221 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -69.1643 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 114.0351 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -123.7479 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) -2.5627 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.2299 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.7033 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -60.0464 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -176.0716 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.5982 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.6521 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.194 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.2795 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.5297 -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 0.115243D+01 0.292919D+01 0.977071D+01 x 0.783363D+00 0.199111D+01 0.664163D+01 y 0.694248D+00 0.176460D+01 0.588608D+01 z -0.482139D+00 -0.122547D+01 -0.408774D+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 0.175277D+03 0.259734D+02 0.288993D+02 aniso 0.119262D+03 0.176728D+02 0.196637D+02 xx 0.131360D+03 0.194656D+02 0.216584D+02 yx 0.721065D+01 0.106851D+01 0.118888D+01 yy 0.159345D+03 0.236124D+02 0.262724D+02 zx 0.959264D+01 0.142148D+01 0.158161D+01 zy 0.414117D+02 0.613658D+01 0.682787D+01 zz 0.235126D+03 0.348421D+02 0.387670D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.44906644 0.18707470 -0.60809572 1 0.74578587 -1.22786001 -1.52523437 1 0.75179750 1.30314026 0.65077300 6 -2.61401982 -1.03537417 0.84037678 6 -1.99393035 -2.40380715 3.09931588 6 -4.03932042 -3.76644904 4.50511897 1 -3.28989661 -4.90103497 6.04846527 1 -5.31858302 -2.34822063 5.30547667 1 -5.14431991 -4.97015856 3.24867781 1 -0.53614418 -1.57421187 4.27659385 1 -3.87140867 -2.11997532 -0.39340637 1 -1.17104912 1.45796629 -2.06571581 1 -3.98330535 0.66396335 1.59103696 8 -5.60290465 2.87650848 2.30902023 6 -4.68639774 3.62509864 4.63687169 1 -3.80390117 5.52737738 4.56226619 6 -6.70221153 3.67859740 6.72316235 1 -7.54746121 1.80695408 6.96813513 1 -5.89836042 4.26923311 8.53925360 1 -8.21678419 4.99705282 6.22929900 1 -3.14095138 2.35174752 5.29547399 17 0.60765908 -5.67152190 2.12173281 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115243D+01 0.292919D+01 0.977071D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115243D+01 0.292919D+01 0.977071D+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 0.175277D+03 0.259734D+02 0.288993D+02 aniso 0.119262D+03 0.176728D+02 0.196637D+02 xx 0.171370D+03 0.253944D+02 0.282551D+02 yx -0.564564D+02 -0.836597D+01 -0.930840D+01 yy 0.215207D+03 0.318904D+02 0.354829D+02 zx -0.917642D+01 -0.135980D+01 -0.151299D+01 zy 0.399108D+01 0.591418D+00 0.658041D+00 zz 0.139253D+03 0.206352D+02 0.229598D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) E2 trans Zaitsev TS 2-chlorobutane e thoxide (EtOH)\\-1,1\C,-0.350377392,-0.1989117973,-0.0865431617\H,-0.4 701408592,-0.1166589366,0.9973629928\H,0.7014116349,-0.4205496993,-0.2 890719059\C,-0.7885438087,1.0749749327,-0.7962701995\C,0.0361880549,2. 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The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 54 minutes 56.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.6 seconds. File lengths (MBytes): RWF= 251 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 19:00:44 2025.