Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556334/Gau-12126.inp" -scrdir="/scratch/webmo-13362/556334/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12127. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=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; ------------------------------------ C8H16Cl2 2,5-dimethyl-2,5-hexanediol ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 Cl 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 Cl 1 B25 2 A24 3 D23 0 Variables: B1 1.53933 B2 1.53233 B3 1.53933 B4 1.52903 B5 1.09381 B6 1.09759 B7 1.09242 B8 1.52979 B9 1.09371 B10 1.09396 B11 1.09741 B12 1.86997 B13 1.09532 B14 1.09804 B15 1.09532 B16 1.09804 B17 1.52979 B18 1.09371 B19 1.09741 B20 1.09396 B21 1.52903 B22 1.09381 B23 1.09242 B24 1.09759 B25 1.86997 A1 116.25813 A2 116.25813 A3 113.71294 A4 110.60907 A5 109.25537 A6 112.09923 A7 110.20005 A8 111.01577 A9 111.23224 A10 109.33563 A11 108.1408 A12 110.14101 A13 109.05875 A14 107.59756 A15 106.61436 A16 110.20005 A17 111.01577 A18 109.33563 A19 111.23224 A20 113.71294 A21 110.60907 A22 112.09923 A23 109.25537 A24 108.1408 D1 180. D2 -55.47852 D3 -177.50211 D4 -58.33754 D5 61.78438 D6 179.07493 D7 -176.33552 D8 -55.42709 D9 64.17732 D10 63.20996 D11 -57.31602 D12 59.48598 D13 124.00527 D14 -121.81469 D15 -179.07493 D16 176.33552 D17 -64.17732 D18 55.42709 D19 55.47852 D20 177.50211 D21 -61.78438 D22 58.33754 D23 -63.20996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 estimate D2E/DX2 ! ! R2 R(1,18) 1.5298 estimate D2E/DX2 ! ! R3 R(1,22) 1.529 estimate D2E/DX2 ! ! R4 R(1,26) 1.87 estimate D2E/DX2 ! ! R5 R(2,3) 1.5323 estimate D2E/DX2 ! ! R6 R(2,16) 1.0953 estimate D2E/DX2 ! ! R7 R(2,17) 1.098 estimate D2E/DX2 ! ! R8 R(3,4) 1.5393 estimate D2E/DX2 ! ! R9 R(3,14) 1.0953 estimate D2E/DX2 ! ! R10 R(3,15) 1.098 estimate D2E/DX2 ! ! R11 R(4,5) 1.529 estimate D2E/DX2 ! ! R12 R(4,9) 1.5298 estimate D2E/DX2 ! ! R13 R(4,13) 1.87 estimate D2E/DX2 ! ! R14 R(5,6) 1.0938 estimate D2E/DX2 ! ! R15 R(5,7) 1.0976 estimate D2E/DX2 ! ! R16 R(5,8) 1.0924 estimate D2E/DX2 ! ! R17 R(9,10) 1.0937 estimate D2E/DX2 ! ! R18 R(9,11) 1.094 estimate D2E/DX2 ! ! R19 R(9,12) 1.0974 estimate D2E/DX2 ! ! R20 R(18,19) 1.0937 estimate D2E/DX2 ! ! R21 R(18,20) 1.0974 estimate D2E/DX2 ! ! R22 R(18,21) 1.094 estimate D2E/DX2 ! ! R23 R(22,23) 1.0938 estimate D2E/DX2 ! ! R24 R(22,24) 1.0924 estimate D2E/DX2 ! ! R25 R(22,25) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.2001 estimate D2E/DX2 ! ! A2 A(2,1,22) 113.7129 estimate D2E/DX2 ! ! A3 A(2,1,26) 108.1408 estimate D2E/DX2 ! ! A4 A(18,1,22) 111.0669 estimate D2E/DX2 ! ! A5 A(18,1,26) 106.3532 estimate D2E/DX2 ! ! A6 A(22,1,26) 107.0052 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2581 estimate D2E/DX2 ! ! A8 A(1,2,16) 107.5976 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.6144 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.141 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.0587 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.7198 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.2581 estimate D2E/DX2 ! ! A14 A(2,3,14) 110.141 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.0587 estimate D2E/DX2 ! ! A16 A(4,3,14) 107.5976 estimate D2E/DX2 ! ! A17 A(4,3,15) 106.6144 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.7198 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.7129 estimate D2E/DX2 ! ! A20 A(3,4,9) 110.2001 estimate D2E/DX2 ! ! A21 A(3,4,13) 108.1408 estimate D2E/DX2 ! ! A22 A(5,4,9) 111.0669 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.0052 estimate D2E/DX2 ! ! A24 A(9,4,13) 106.3532 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.6091 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.2554 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.0992 estimate D2E/DX2 ! ! A28 A(6,5,7) 108.3329 estimate D2E/DX2 ! ! A29 A(6,5,8) 108.0903 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.3545 estimate D2E/DX2 ! ! A31 A(4,9,10) 111.0158 estimate D2E/DX2 ! ! A32 A(4,9,11) 111.2322 estimate D2E/DX2 ! ! A33 A(4,9,12) 109.3356 estimate D2E/DX2 ! ! A34 A(10,9,11) 108.4861 estimate D2E/DX2 ! ! A35 A(10,9,12) 108.3504 estimate D2E/DX2 ! ! A36 A(11,9,12) 108.3363 estimate D2E/DX2 ! ! A37 A(1,18,19) 111.0158 estimate D2E/DX2 ! ! A38 A(1,18,20) 109.3356 estimate D2E/DX2 ! ! A39 A(1,18,21) 111.2322 estimate D2E/DX2 ! ! A40 A(19,18,20) 108.3504 estimate D2E/DX2 ! ! A41 A(19,18,21) 108.4861 estimate D2E/DX2 ! ! A42 A(20,18,21) 108.3363 estimate D2E/DX2 ! ! A43 A(1,22,23) 110.6091 estimate D2E/DX2 ! ! A44 A(1,22,24) 112.0992 estimate D2E/DX2 ! ! A45 A(1,22,25) 109.2554 estimate D2E/DX2 ! ! A46 A(23,22,24) 108.0903 estimate D2E/DX2 ! ! A47 A(23,22,25) 108.3329 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.3545 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -179.0749 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -55.0697 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 59.1104 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 55.4785 estimate D2E/DX2 ! ! D5 D(22,1,2,16) 179.4838 estimate D2E/DX2 ! ! D6 D(22,1,2,17) -66.3362 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -63.21 estimate D2E/DX2 ! ! D8 D(26,1,2,16) 60.7953 estimate D2E/DX2 ! ! D9 D(26,1,2,17) 174.9753 estimate D2E/DX2 ! ! D10 D(2,1,18,19) 176.3355 estimate D2E/DX2 ! ! D11 D(2,1,18,20) -64.1773 estimate D2E/DX2 ! ! D12 D(2,1,18,21) 55.4271 estimate D2E/DX2 ! ! D13 D(22,1,18,19) -56.7279 estimate D2E/DX2 ! ! D14 D(22,1,18,20) 62.7593 estimate D2E/DX2 ! ! D15 D(22,1,18,21) -177.6363 estimate D2E/DX2 ! ! D16 D(26,1,18,19) 59.3537 estimate D2E/DX2 ! ! D17 D(26,1,18,20) 178.8409 estimate D2E/DX2 ! ! D18 D(26,1,18,21) -61.5547 estimate D2E/DX2 ! ! D19 D(2,1,22,23) 177.5021 estimate D2E/DX2 ! ! D20 D(2,1,22,24) -61.7844 estimate D2E/DX2 ! ! D21 D(2,1,22,25) 58.3375 estimate D2E/DX2 ! ! D22 D(18,1,22,23) 52.518 estimate D2E/DX2 ! ! D23 D(18,1,22,24) 173.2315 estimate D2E/DX2 ! ! D24 D(18,1,22,25) -66.6466 estimate D2E/DX2 ! ! D25 D(26,1,22,23) -63.1609 estimate D2E/DX2 ! ! D26 D(26,1,22,24) 57.5526 estimate D2E/DX2 ! ! D27 D(26,1,22,25) 177.6745 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,3,14) -57.316 estimate D2E/DX2 ! ! D30 D(1,2,3,15) 59.486 estimate D2E/DX2 ! ! D31 D(16,2,3,4) 57.316 estimate D2E/DX2 ! ! D32 D(16,2,3,14) -180.0 estimate D2E/DX2 ! ! D33 D(16,2,3,15) -63.198 estimate D2E/DX2 ! ! D34 D(17,2,3,4) -59.486 estimate D2E/DX2 ! ! D35 D(17,2,3,14) 63.198 estimate D2E/DX2 ! ! D36 D(17,2,3,15) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -55.4785 estimate D2E/DX2 ! ! D38 D(2,3,4,9) 179.0749 estimate D2E/DX2 ! ! D39 D(2,3,4,13) 63.21 estimate D2E/DX2 ! ! D40 D(14,3,4,5) -179.4838 estimate D2E/DX2 ! ! D41 D(14,3,4,9) 55.0697 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -60.7953 estimate D2E/DX2 ! ! D43 D(15,3,4,5) 66.3362 estimate D2E/DX2 ! ! D44 D(15,3,4,9) -59.1104 estimate D2E/DX2 ! ! D45 D(15,3,4,13) -174.9753 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -177.5021 estimate D2E/DX2 ! ! D47 D(3,4,5,7) -58.3375 estimate D2E/DX2 ! ! D48 D(3,4,5,8) 61.7844 estimate D2E/DX2 ! ! D49 D(9,4,5,6) -52.518 estimate D2E/DX2 ! ! D50 D(9,4,5,7) 66.6466 estimate D2E/DX2 ! ! D51 D(9,4,5,8) -173.2315 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 63.1609 estimate D2E/DX2 ! ! D53 D(13,4,5,7) -177.6745 estimate D2E/DX2 ! ! D54 D(13,4,5,8) -57.5526 estimate D2E/DX2 ! ! D55 D(3,4,9,10) -176.3355 estimate D2E/DX2 ! ! D56 D(3,4,9,11) -55.4271 estimate D2E/DX2 ! ! D57 D(3,4,9,12) 64.1773 estimate D2E/DX2 ! ! D58 D(5,4,9,10) 56.7279 estimate D2E/DX2 ! ! D59 D(5,4,9,11) 177.6363 estimate D2E/DX2 ! ! D60 D(5,4,9,12) -62.7593 estimate D2E/DX2 ! ! D61 D(13,4,9,10) -59.3537 estimate D2E/DX2 ! ! D62 D(13,4,9,11) 61.5547 estimate D2E/DX2 ! ! D63 D(13,4,9,12) -178.8409 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 146 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.539331 3 6 0 1.374206 0.000000 2.217257 4 6 0 1.374206 0.000000 3.756588 5 6 0 0.580839 1.153429 4.371496 6 1 0 0.650945 1.130242 5.462807 7 1 0 0.995724 2.106513 4.019072 8 1 0 -0.476315 1.116565 4.098633 9 6 0 2.809718 -0.023179 4.284824 10 1 0 2.824954 -0.088687 5.376469 11 1 0 3.367696 -0.871922 3.878581 12 1 0 3.321454 0.900787 3.986979 13 17 0 0.573264 -1.586280 4.338808 14 1 0 1.958119 -0.865515 1.886109 15 1 0 1.928895 0.894109 1.903297 16 1 0 -0.583913 0.865515 1.870479 17 1 0 -0.554689 -0.894109 1.853291 18 6 0 -1.435512 0.023179 -0.528236 19 1 0 -1.450748 0.088687 -1.619880 20 1 0 -1.947248 -0.900787 -0.230391 21 1 0 -1.993491 0.871922 -0.121993 22 6 0 0.793367 -1.153429 -0.614907 23 1 0 0.723261 -1.130242 -1.706219 24 1 0 1.850521 -1.116565 -0.342045 25 1 0 0.378482 -2.106513 -0.262484 26 17 0 0.800941 1.586280 -0.582220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539331 0.000000 3 C 2.608576 1.532327 0.000000 4 C 4.000050 2.608576 1.539331 0.000000 5 C 4.558261 3.112704 2.569158 1.529032 0.000000 6 H 5.616355 4.134591 3.512001 2.170653 1.093807 7 H 4.645622 3.402643 2.797710 2.156280 1.097589 8 H 4.274621 2.832599 2.865436 2.188182 1.092423 9 C 5.123941 3.928458 2.517155 1.529793 2.521868 10 H 6.074096 4.765695 3.477521 2.176361 2.754791 11 H 5.210088 4.192102 2.737563 2.179251 3.480170 12 H 5.266828 4.223086 2.781206 2.157840 2.778966 13 Cl 4.655123 3.268331 2.767448 1.869965 2.739914 14 H 2.853200 2.168778 1.095321 2.142139 3.485710 15 H 2.853525 2.156974 1.098035 2.131149 2.824270 16 H 2.142139 1.095321 2.168778 2.853200 2.773919 17 H 2.131149 1.098035 2.156974 2.853525 3.438487 18 C 1.529793 2.517155 3.928458 5.123941 5.417611 19 H 2.176361 3.477521 4.765695 6.074096 6.415419 20 H 2.157840 2.781206 4.223086 5.266828 5.638119 21 H 2.179251 2.737563 4.192102 5.210088 5.186315 22 C 1.529032 2.569158 3.112704 4.558261 5.498270 23 H 2.170653 3.512001 4.134591 5.616355 6.494155 24 H 2.188182 2.865436 2.832599 4.274621 5.383533 25 H 2.156280 2.797710 3.402643 4.645622 5.669386 26 Cl 1.869965 2.767448 3.268331 4.655123 4.977459 6 7 8 9 10 6 H 0.000000 7 H 1.776612 0.000000 8 H 1.769710 1.775733 0.000000 9 C 2.716308 2.810122 3.483059 0.000000 10 H 2.493904 3.163465 3.739502 1.093714 0.000000 11 H 3.728159 3.810127 4.333466 1.093955 1.775301 12 H 3.059794 2.619890 3.805532 1.097405 1.776584 13 Cl 2.940901 3.730606 2.909410 2.729088 2.896486 14 H 4.299362 3.782682 3.840621 2.681153 3.679330 15 H 3.789331 2.610983 3.264050 2.699803 3.719103 16 H 3.807857 2.941391 2.244833 4.258588 4.982252 17 H 4.310471 4.012246 3.015048 4.241475 4.948077 18 C 6.439836 5.561403 4.850100 6.417919 7.282144 19 H 7.460993 6.469515 5.891303 7.282144 8.201341 20 H 6.579376 5.980207 4.997379 6.617106 7.407448 21 H 6.184639 5.254335 4.491699 6.579670 7.373822 22 C 6.494155 5.669386 5.383533 5.417611 6.415419 23 H 7.517311 6.582536 6.339040 6.439836 7.460993 24 H 6.339040 5.489831 5.488229 4.850100 5.891303 25 H 6.582536 6.038402 5.489831 5.561403 6.469515 26 Cl 6.064060 4.634703 4.874669 5.505784 6.512151 11 12 13 14 15 11 H 0.000000 12 H 1.776622 0.000000 13 Cl 2.920782 3.723148 0.000000 14 H 2.440675 3.064663 2.907414 0.000000 15 H 3.015089 2.506191 3.731189 1.759950 0.000000 16 H 4.760922 4.442151 3.666470 3.075489 2.513184 17 H 4.414453 4.774805 2.815879 2.513184 3.060786 18 C 6.579670 6.617106 5.505784 4.258588 4.241475 19 H 7.373822 7.407448 6.512151 4.982252 4.948077 20 H 6.718119 6.985062 5.263123 4.442151 4.774805 21 H 6.912880 6.718119 5.703484 4.760922 4.414453 22 C 5.186315 5.638119 4.977459 2.773919 3.438487 23 H 6.184639 6.579376 6.064060 3.807857 4.310471 24 H 4.491699 4.997379 4.874669 2.244833 3.015048 25 H 5.254335 5.980207 4.634703 2.941391 4.012246 26 Cl 5.703484 5.263123 5.859478 3.666470 2.815879 16 17 18 19 20 16 H 0.000000 17 H 1.759950 0.000000 18 C 2.681153 2.699803 0.000000 19 H 3.679330 3.719103 1.093714 0.000000 20 H 3.064663 2.506191 1.097405 1.776584 0.000000 21 H 2.440675 3.015089 1.093955 1.775301 1.776622 22 C 3.485710 2.824270 2.521868 2.754791 2.778966 23 H 4.299362 3.789331 2.716308 2.493904 3.059794 24 H 3.840621 3.264050 3.483059 3.739502 3.805532 25 H 3.782682 2.610983 2.810122 3.163465 2.619890 26 Cl 2.907414 3.731189 2.729088 2.896486 3.723148 21 22 23 24 25 21 H 0.000000 22 C 3.480170 0.000000 23 H 3.728159 1.093807 0.000000 24 H 4.333466 1.092423 1.769710 0.000000 25 H 3.810127 1.097589 1.776612 1.775733 0.000000 26 Cl 2.920782 2.739914 2.940901 2.909410 3.730606 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687103 0.000000 -1.878294 2 6 0 -0.687103 0.000000 -0.338963 3 6 0 0.687103 -0.000000 0.338963 4 6 0 0.687103 -0.000000 1.878294 5 6 0 -0.106264 1.153429 2.493201 6 1 0 -0.036158 1.130242 3.584513 7 1 0 0.308621 2.106513 2.140778 8 1 0 -1.163418 1.116565 2.220339 9 6 0 2.122615 -0.023179 2.406530 10 1 0 2.137851 -0.088687 3.498174 11 1 0 2.680594 -0.871922 2.000287 12 1 0 2.634351 0.900787 2.108685 13 17 0 -0.113839 -1.586280 2.460514 14 1 0 1.271016 -0.865515 0.007815 15 1 0 1.241792 0.894109 0.025003 16 1 0 -1.271016 0.865515 -0.007815 17 1 0 -1.241792 -0.894109 -0.025003 18 6 0 -2.122615 0.023179 -2.406530 19 1 0 -2.137851 0.088687 -3.498174 20 1 0 -2.634351 -0.900787 -2.108685 21 1 0 -2.680594 0.871922 -2.000287 22 6 0 0.106264 -1.153429 -2.493201 23 1 0 0.036158 -1.130242 -3.584513 24 1 0 1.163418 -1.116565 -2.220339 25 1 0 -0.308621 -2.106513 -2.140778 26 17 0 0.113839 1.586280 -2.460514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5444329 0.4683764 0.4283756 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 748.5912526691 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.02D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1796. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1799 1796. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1796. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1323 606. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1234.91749286 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52802-101.52802 -10.26259 -10.26259 -10.19379 Alpha occ. eigenvalues -- -10.19358 -10.18535 -10.18535 -10.18498 -10.18498 Alpha occ. eigenvalues -- -9.44453 -9.44453 -7.20767 -7.20766 -7.19911 Alpha occ. eigenvalues -- -7.19910 -7.19905 -7.19905 -0.87254 -0.85946 Alpha occ. eigenvalues -- -0.77767 -0.76177 -0.73271 -0.70031 -0.69765 Alpha occ. eigenvalues -- -0.64833 -0.55306 -0.54479 -0.48328 -0.46976 Alpha occ. eigenvalues -- -0.46523 -0.45213 -0.43212 -0.43145 -0.41475 Alpha occ. eigenvalues -- -0.40079 -0.39431 -0.37600 -0.37050 -0.36502 Alpha occ. eigenvalues -- -0.36089 -0.35262 -0.34148 -0.33821 -0.33379 Alpha occ. eigenvalues -- -0.29855 -0.29745 -0.29408 -0.29332 Alpha virt. eigenvalues -- 0.01181 0.01607 0.08187 0.09407 0.11981 Alpha virt. eigenvalues -- 0.13803 0.14057 0.14546 0.14818 0.15658 Alpha virt. eigenvalues -- 0.15856 0.17467 0.17920 0.18160 0.18576 Alpha virt. eigenvalues -- 0.19055 0.19373 0.20302 0.22246 0.23140 Alpha virt. eigenvalues -- 0.23552 0.24133 0.24774 0.27196 0.28425 Alpha virt. eigenvalues -- 0.37779 0.38533 0.42264 0.43157 0.46331 Alpha virt. eigenvalues -- 0.46690 0.46999 0.48280 0.48991 0.50221 Alpha virt. eigenvalues -- 0.52314 0.53543 0.54370 0.55082 0.55538 Alpha virt. eigenvalues -- 0.57124 0.60066 0.62191 0.66704 0.68363 Alpha virt. eigenvalues -- 0.68664 0.68946 0.72120 0.72755 0.73762 Alpha virt. eigenvalues -- 0.73843 0.74467 0.78544 0.84124 0.84134 Alpha virt. eigenvalues -- 0.85758 0.87170 0.88165 0.88896 0.89463 Alpha virt. eigenvalues -- 0.89569 0.89577 0.89919 0.91125 0.91460 Alpha virt. eigenvalues -- 0.91682 0.91967 0.93389 0.94005 0.94303 Alpha virt. eigenvalues -- 0.95406 0.95532 0.97263 0.97898 0.98843 Alpha virt. eigenvalues -- 1.02198 1.02771 1.03126 1.06213 1.07104 Alpha virt. eigenvalues -- 1.10790 1.11588 1.18156 1.23656 1.28608 Alpha virt. eigenvalues -- 1.38582 1.40811 1.41379 1.43878 1.46119 Alpha virt. eigenvalues -- 1.48193 1.59635 1.63825 1.65198 1.67402 Alpha virt. eigenvalues -- 1.78645 1.79700 1.81379 1.84304 1.84654 Alpha virt. eigenvalues -- 1.87259 1.91621 1.92091 1.92172 1.96440 Alpha virt. eigenvalues -- 1.98052 1.98797 2.02159 2.04955 2.08884 Alpha virt. eigenvalues -- 2.08964 2.09615 2.15120 2.21622 2.23243 Alpha virt. eigenvalues -- 2.23362 2.25004 2.25357 2.30365 2.35383 Alpha virt. eigenvalues -- 2.37610 2.44750 2.47970 2.48293 2.51245 Alpha virt. eigenvalues -- 2.51466 2.66185 2.67383 2.70310 2.79980 Alpha virt. eigenvalues -- 2.82522 4.08223 4.16170 4.27871 4.28271 Alpha virt. eigenvalues -- 4.29737 4.29968 4.30463 4.44057 4.53492 Alpha virt. eigenvalues -- 4.62469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001801 0.356137 -0.032639 0.003719 0.000090 -0.000000 2 C 0.356137 5.098256 0.368949 -0.032639 -0.005089 0.000152 3 C -0.032639 0.368949 5.098256 0.356137 -0.055253 0.004900 4 C 0.003719 -0.032639 0.356137 5.001801 0.361934 -0.030951 5 C 0.000090 -0.005089 -0.055253 0.361934 5.159811 0.372691 6 H -0.000000 0.000152 0.004900 -0.030951 0.372691 0.542149 7 H -0.000037 -0.000396 -0.002958 -0.027648 0.364130 -0.026567 8 H -0.000027 0.001702 -0.005631 -0.028877 0.372383 -0.027673 9 C -0.000085 0.003983 -0.056579 0.367433 -0.059235 -0.005031 10 H 0.000001 -0.000129 0.004864 -0.029594 -0.004322 0.004169 11 H -0.000001 0.000017 -0.004767 -0.030726 0.005269 -0.000001 12 H -0.000004 -0.000014 -0.003525 -0.027224 -0.003426 -0.000047 13 Cl -0.000078 -0.009305 -0.066061 0.237655 -0.071288 -0.000912 14 H -0.005959 -0.037152 0.371042 -0.036612 0.005570 -0.000149 15 H -0.005362 -0.036743 0.365008 -0.031366 -0.004488 -0.000058 16 H -0.036612 0.371042 -0.037152 -0.005959 0.003834 -0.000075 17 H -0.031366 0.365008 -0.036743 -0.005362 -0.000583 -0.000023 18 C 0.367433 -0.056579 0.003983 -0.000085 -0.000002 -0.000000 19 H -0.029594 0.004864 -0.000129 0.000001 0.000000 0.000000 20 H -0.027224 -0.003525 -0.000014 -0.000004 0.000000 -0.000000 21 H -0.030726 -0.004767 0.000017 -0.000001 -0.000004 0.000000 22 C 0.361934 -0.055253 -0.005089 0.000090 -0.000001 0.000000 23 H -0.030951 0.004900 0.000152 -0.000000 0.000000 -0.000000 24 H -0.028877 -0.005631 0.001702 -0.000027 -0.000001 -0.000000 25 H -0.027648 -0.002958 -0.000396 -0.000037 0.000000 -0.000000 26 Cl 0.237655 -0.066061 -0.009305 -0.000078 -0.000006 0.000000 7 8 9 10 11 12 1 C -0.000037 -0.000027 -0.000085 0.000001 -0.000001 -0.000004 2 C -0.000396 0.001702 0.003983 -0.000129 0.000017 -0.000014 3 C -0.002958 -0.005631 -0.056579 0.004864 -0.004767 -0.003525 4 C -0.027648 -0.028877 0.367433 -0.029594 -0.030726 -0.027224 5 C 0.364130 0.372383 -0.059235 -0.004322 0.005269 -0.003426 6 H -0.026567 -0.027673 -0.005031 0.004169 -0.000001 -0.000047 7 H 0.543282 -0.026823 -0.003006 -0.000017 -0.000062 0.001915 8 H -0.026823 0.536473 0.004977 -0.000037 -0.000173 -0.000034 9 C -0.003006 0.004977 5.155074 0.370545 0.371928 0.363511 10 H -0.000017 -0.000037 0.370545 0.542721 -0.027458 -0.026442 11 H -0.000062 -0.000173 0.371928 -0.027458 0.542689 -0.026692 12 H 0.001915 -0.000034 0.363511 -0.026442 -0.026692 0.544550 13 Cl 0.005246 -0.001498 -0.069682 -0.001093 -0.001386 0.005417 14 H -0.000021 -0.000056 -0.004476 -0.000049 0.004983 -0.000082 15 H 0.002247 0.000086 -0.003253 -0.000023 -0.000134 0.002932 16 H 0.000340 0.002660 0.000043 0.000001 0.000002 0.000001 17 H 0.000022 0.000579 0.000150 0.000003 -0.000001 -0.000007 18 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 -0.000001 -0.000002 0.000000 -0.000004 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000006 -0.000000 -0.000005 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 Cl 0.000048 -0.000001 0.000004 -0.000000 0.000001 -0.000008 13 14 15 16 17 18 1 C -0.000078 -0.005959 -0.005362 -0.036612 -0.031366 0.367433 2 C -0.009305 -0.037152 -0.036743 0.371042 0.365008 -0.056579 3 C -0.066061 0.371042 0.365008 -0.037152 -0.036743 0.003983 4 C 0.237655 -0.036612 -0.031366 -0.005959 -0.005362 -0.000085 5 C -0.071288 0.005570 -0.004488 0.003834 -0.000583 -0.000002 6 H -0.000912 -0.000149 -0.000058 -0.000075 -0.000023 -0.000000 7 H 0.005246 -0.000021 0.002247 0.000340 0.000022 0.000000 8 H -0.001498 -0.000056 0.000086 0.002660 0.000579 0.000006 9 C -0.069682 -0.004476 -0.003253 0.000043 0.000150 0.000001 10 H -0.001093 -0.000049 -0.000023 0.000001 0.000003 -0.000000 11 H -0.001386 0.004983 -0.000134 0.000002 -0.000001 0.000000 12 H 0.005417 -0.000082 0.002932 0.000001 -0.000007 -0.000000 13 Cl 17.125554 -0.001559 0.005155 0.000155 0.010120 0.000004 14 H -0.001559 0.566542 -0.031748 0.004915 -0.003924 0.000043 15 H 0.005155 -0.031748 0.555446 -0.003924 0.004874 0.000150 16 H 0.000155 0.004915 -0.003924 0.566542 -0.031748 -0.004476 17 H 0.010120 -0.003924 0.004874 -0.031748 0.555446 -0.003253 18 C 0.000004 0.000043 0.000150 -0.004476 -0.003253 5.155074 19 H -0.000000 0.000001 0.000003 -0.000049 -0.000023 0.370545 20 H -0.000008 0.000001 -0.000007 -0.000082 0.002932 0.363511 21 H 0.000001 0.000002 -0.000001 0.004983 -0.000134 0.371928 22 C -0.000006 0.003834 -0.000583 0.005570 -0.004488 -0.059235 23 H 0.000000 -0.000075 -0.000023 -0.000149 -0.000058 -0.005031 24 H -0.000001 0.002660 0.000579 -0.000056 0.000086 0.004977 25 H 0.000048 0.000340 0.000022 -0.000021 0.002247 -0.003006 26 Cl -0.000025 0.000155 0.010120 -0.001559 0.005155 -0.069682 19 20 21 22 23 24 1 C -0.029594 -0.027224 -0.030726 0.361934 -0.030951 -0.028877 2 C 0.004864 -0.003525 -0.004767 -0.055253 0.004900 -0.005631 3 C -0.000129 -0.000014 0.000017 -0.005089 0.000152 0.001702 4 C 0.000001 -0.000004 -0.000001 0.000090 -0.000000 -0.000027 5 C 0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000001 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000005 -0.000001 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000006 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000005 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 Cl -0.000000 -0.000008 0.000001 -0.000006 0.000000 -0.000001 14 H 0.000001 0.000001 0.000002 0.003834 -0.000075 0.002660 15 H 0.000003 -0.000007 -0.000001 -0.000583 -0.000023 0.000579 16 H -0.000049 -0.000082 0.004983 0.005570 -0.000149 -0.000056 17 H -0.000023 0.002932 -0.000134 -0.004488 -0.000058 0.000086 18 C 0.370545 0.363511 0.371928 -0.059235 -0.005031 0.004977 19 H 0.542721 -0.026442 -0.027458 -0.004322 0.004169 -0.000037 20 H -0.026442 0.544550 -0.026692 -0.003426 -0.000047 -0.000034 21 H -0.027458 -0.026692 0.542689 0.005269 -0.000001 -0.000173 22 C -0.004322 -0.003426 0.005269 5.159811 0.372691 0.372383 23 H 0.004169 -0.000047 -0.000001 0.372691 0.542149 -0.027673 24 H -0.000037 -0.000034 -0.000173 0.372383 -0.027673 0.536473 25 H -0.000017 0.001915 -0.000062 0.364130 -0.026567 -0.026823 26 Cl -0.001093 0.005417 -0.001386 -0.071288 -0.000912 -0.001498 25 26 1 C -0.027648 0.237655 2 C -0.002958 -0.066061 3 C -0.000396 -0.009305 4 C -0.000037 -0.000078 5 C 0.000000 -0.000006 6 H -0.000000 0.000000 7 H -0.000000 0.000048 8 H 0.000000 -0.000001 9 C 0.000000 0.000004 10 H -0.000000 -0.000000 11 H 0.000000 0.000001 12 H 0.000000 -0.000008 13 Cl 0.000048 -0.000025 14 H 0.000340 0.000155 15 H 0.000022 0.010120 16 H -0.000021 -0.001559 17 H 0.002247 0.005155 18 C -0.003006 -0.069682 19 H -0.000017 -0.001093 20 H 0.001915 0.005417 21 H -0.000062 -0.001386 22 C 0.364130 -0.071288 23 H -0.026567 -0.000912 24 H -0.026823 -0.001498 25 H 0.543282 0.005246 26 Cl 0.005246 17.125554 Mulliken charges: 1 1 C -0.041579 2 C -0.258767 3 C -0.258767 4 C -0.041579 5 C -0.442016 6 H 0.167427 7 H 0.170305 8 H 0.171968 9 C -0.436307 10 H 0.166858 11 H 0.166519 12 H 0.169179 13 Cl -0.166454 14 H 0.161776 15 H 0.171091 16 H 0.161776 17 H 0.171091 18 C -0.436307 19 H 0.166858 20 H 0.169179 21 H 0.166519 22 C -0.442016 23 H 0.167427 24 H 0.171968 25 H 0.170305 26 Cl -0.166454 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041579 2 C 0.074100 3 C 0.074100 4 C -0.041579 5 C 0.067684 9 C 0.066249 13 Cl -0.166454 18 C 0.066249 22 C 0.067684 26 Cl -0.166454 Electronic spatial extent (au): = 2727.5457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.5610 YY= -82.2728 ZZ= -83.2133 XY= 0.2057 XZ= 5.1236 YZ= 12.6857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1213 YY= -2.5904 ZZ= -3.5309 XY= 0.2057 XZ= 5.1236 YZ= 12.6857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.7549 YYYY= -641.4382 ZZZZ= -2361.2576 XXXY= -6.5309 XXXZ= -232.4922 YYYX= 6.9130 YYYZ= 185.9255 ZZZX= -210.0398 ZZZY= 247.3209 XXYY= -203.5425 XXZZ= -482.5700 YYZZ= -530.3806 XXYZ= 57.2244 YYXZ= -84.5869 ZZXY= 2.0074 N-N= 7.485912526691D+02 E-N=-4.411037319098D+03 KE= 1.228883223143D+03 Symmetry AG KE= 6.159981230598D+02 Symmetry AU KE= 6.128851000830D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002522054 -0.005205263 0.001530318 2 6 0.000156485 0.001222730 0.000529403 3 6 -0.000156485 -0.001222730 -0.000529403 4 6 0.002522054 0.005205263 -0.001530318 5 6 -0.000701368 -0.000436163 0.000420594 6 1 0.000295840 0.000237460 0.000073387 7 1 0.000054191 -0.000635479 0.000043785 8 1 -0.000132070 0.000231002 -0.000270677 9 6 0.000184451 -0.000711898 0.000269244 10 1 -0.000001810 0.000395513 0.000137797 11 1 0.000182396 0.000080121 -0.000315606 12 1 -0.000534927 -0.000386342 0.000093816 13 17 -0.001442618 -0.002952552 0.001085257 14 1 0.000131461 0.000203852 -0.000167673 15 1 0.000186815 -0.000217415 0.000964692 16 1 -0.000131461 -0.000203852 0.000167673 17 1 -0.000186815 0.000217415 -0.000964692 18 6 -0.000184451 0.000711898 -0.000269244 19 1 0.000001810 -0.000395513 -0.000137797 20 1 0.000534927 0.000386342 -0.000093816 21 1 -0.000182396 -0.000080121 0.000315606 22 6 0.000701368 0.000436163 -0.000420594 23 1 -0.000295840 -0.000237460 -0.000073387 24 1 0.000132070 -0.000231002 0.000270677 25 1 -0.000054191 0.000635479 -0.000043785 26 17 0.001442618 0.002952552 -0.001085257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205263 RMS 0.001172405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003460500 RMS 0.000494443 Search for a local minimum. Step number 1 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00246 0.00338 0.00372 0.00372 Eigenvalues --- 0.00382 0.00382 0.03167 0.03167 0.04032 Eigenvalues --- 0.04032 0.04712 0.04712 0.05460 0.05460 Eigenvalues --- 0.05506 0.05506 0.05717 0.05717 0.05728 Eigenvalues --- 0.05728 0.06603 0.06603 0.07295 0.07295 Eigenvalues --- 0.08886 0.08886 0.12598 0.12598 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18136 0.18136 0.18683 0.18683 Eigenvalues --- 0.21298 0.21298 0.21994 0.21994 0.28578 Eigenvalues --- 0.28578 0.29210 0.29443 0.29443 0.29513 Eigenvalues --- 0.29513 0.33900 0.33900 0.33950 0.33950 Eigenvalues --- 0.33971 0.33971 0.34205 0.34205 0.34360 Eigenvalues --- 0.34360 0.34376 0.34376 0.34387 0.34387 Eigenvalues --- 0.34534 0.34534 RFO step: Lambda=-2.25808703D-04 EMin= 2.45669750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00858240 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00006928 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000499 ClnCor: largest displacement from symmetrization is 5.92D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90891 0.00001 0.00000 0.00002 0.00002 2.90893 R2 2.89089 -0.00008 0.00000 -0.00028 -0.00028 2.89061 R3 2.88945 -0.00010 0.00000 -0.00035 -0.00035 2.88911 R4 3.53372 0.00346 0.00000 0.01623 0.01623 3.54995 R5 2.89568 0.00066 0.00000 0.00225 0.00225 2.89792 R6 2.06986 -0.00004 0.00000 -0.00012 -0.00012 2.06974 R7 2.07499 -0.00036 0.00000 -0.00106 -0.00106 2.07393 R8 2.90891 0.00001 0.00000 0.00002 0.00002 2.90893 R9 2.06986 -0.00004 0.00000 -0.00012 -0.00012 2.06974 R10 2.07499 -0.00036 0.00000 -0.00106 -0.00106 2.07393 R11 2.88945 -0.00010 0.00000 -0.00035 -0.00035 2.88911 R12 2.89089 -0.00008 0.00000 -0.00028 -0.00028 2.89061 R13 3.53372 0.00346 0.00000 0.01623 0.01623 3.54995 R14 2.06700 0.00009 0.00000 0.00026 0.00026 2.06725 R15 2.07414 -0.00055 0.00000 -0.00161 -0.00161 2.07253 R16 2.06438 0.00019 0.00000 0.00054 0.00054 2.06492 R17 2.06682 0.00011 0.00000 0.00033 0.00033 2.06715 R18 2.06728 0.00015 0.00000 0.00043 0.00043 2.06771 R19 2.07380 -0.00060 0.00000 -0.00176 -0.00176 2.07203 R20 2.06682 0.00011 0.00000 0.00033 0.00033 2.06715 R21 2.07380 -0.00060 0.00000 -0.00176 -0.00176 2.07203 R22 2.06728 0.00015 0.00000 0.00043 0.00043 2.06771 R23 2.06700 0.00009 0.00000 0.00026 0.00026 2.06725 R24 2.06438 0.00019 0.00000 0.00054 0.00054 2.06492 R25 2.07414 -0.00055 0.00000 -0.00161 -0.00161 2.07253 A1 1.92335 -0.00002 0.00000 0.00122 0.00121 1.92456 A2 1.98467 0.00011 0.00000 0.00198 0.00197 1.98664 A3 1.88741 -0.00006 0.00000 -0.00192 -0.00192 1.88549 A4 1.93848 0.00012 0.00000 0.00212 0.00211 1.94060 A5 1.85621 -0.00008 0.00000 -0.00199 -0.00199 1.85422 A6 1.86759 -0.00010 0.00000 -0.00192 -0.00192 1.86568 A7 2.02909 0.00033 0.00000 0.00172 0.00171 2.03080 A8 1.87793 0.00017 0.00000 0.00376 0.00375 1.88168 A9 1.86077 -0.00091 0.00000 -0.01047 -0.01046 1.85031 A10 1.92232 -0.00013 0.00000 0.00307 0.00305 1.92537 A11 1.90343 0.00049 0.00000 0.00235 0.00235 1.90578 A12 1.86261 -0.00000 0.00000 -0.00106 -0.00106 1.86155 A13 2.02909 0.00033 0.00000 0.00172 0.00171 2.03080 A14 1.92232 -0.00013 0.00000 0.00307 0.00305 1.92537 A15 1.90343 0.00049 0.00000 0.00235 0.00235 1.90578 A16 1.87793 0.00017 0.00000 0.00376 0.00375 1.88168 A17 1.86077 -0.00091 0.00000 -0.01047 -0.01046 1.85031 A18 1.86261 -0.00000 0.00000 -0.00106 -0.00106 1.86155 A19 1.98467 0.00011 0.00000 0.00198 0.00197 1.98664 A20 1.92335 -0.00002 0.00000 0.00122 0.00121 1.92456 A21 1.88741 -0.00006 0.00000 -0.00192 -0.00192 1.88549 A22 1.93848 0.00012 0.00000 0.00212 0.00211 1.94060 A23 1.86759 -0.00010 0.00000 -0.00192 -0.00192 1.86568 A24 1.85621 -0.00008 0.00000 -0.00199 -0.00199 1.85422 A25 1.93049 0.00014 0.00000 0.00155 0.00154 1.93203 A26 1.90687 -0.00062 0.00000 -0.00546 -0.00546 1.90140 A27 1.95650 0.00024 0.00000 0.00245 0.00245 1.95895 A28 1.89077 0.00004 0.00000 -0.00159 -0.00160 1.88917 A29 1.88653 0.00012 0.00000 0.00374 0.00372 1.89026 A30 1.89114 0.00008 0.00000 -0.00077 -0.00077 1.89037 A31 1.93759 0.00011 0.00000 0.00135 0.00134 1.93893 A32 1.94137 0.00015 0.00000 0.00191 0.00191 1.94328 A33 1.90827 -0.00054 0.00000 -0.00494 -0.00494 1.90333 A34 1.89344 0.00018 0.00000 0.00409 0.00408 1.89752 A35 1.89107 0.00002 0.00000 -0.00173 -0.00173 1.88934 A36 1.89083 0.00007 0.00000 -0.00077 -0.00077 1.89005 A37 1.93759 0.00011 0.00000 0.00135 0.00134 1.93893 A38 1.90827 -0.00054 0.00000 -0.00494 -0.00494 1.90333 A39 1.94137 0.00015 0.00000 0.00191 0.00191 1.94328 A40 1.89107 0.00002 0.00000 -0.00173 -0.00173 1.88934 A41 1.89344 0.00018 0.00000 0.00409 0.00408 1.89752 A42 1.89083 0.00007 0.00000 -0.00077 -0.00077 1.89005 A43 1.93049 0.00014 0.00000 0.00155 0.00154 1.93203 A44 1.95650 0.00024 0.00000 0.00245 0.00245 1.95895 A45 1.90687 -0.00062 0.00000 -0.00546 -0.00546 1.90140 A46 1.88653 0.00012 0.00000 0.00374 0.00372 1.89026 A47 1.89077 0.00004 0.00000 -0.00159 -0.00160 1.88917 A48 1.89114 0.00008 0.00000 -0.00077 -0.00077 1.89037 D1 -3.12545 0.00006 0.00000 -0.01703 -0.01703 3.14071 D2 -0.96115 0.00027 0.00000 -0.00869 -0.00869 -0.96983 D3 1.03167 -0.00009 0.00000 -0.01319 -0.01319 1.01848 D4 0.96828 -0.00017 0.00000 -0.02234 -0.02234 0.94594 D5 3.13258 0.00003 0.00000 -0.01401 -0.01400 3.11858 D6 -1.15778 -0.00032 0.00000 -0.01850 -0.01851 -1.17629 D7 -1.10322 -0.00007 0.00000 -0.01984 -0.01984 -1.12307 D8 1.06108 0.00013 0.00000 -0.01151 -0.01150 1.04957 D9 3.05390 -0.00022 0.00000 -0.01601 -0.01601 3.03788 D10 3.07764 0.00010 0.00000 0.00052 0.00052 3.07815 D11 -1.12011 -0.00015 0.00000 -0.00394 -0.00394 -1.12405 D12 0.96739 -0.00031 0.00000 -0.00690 -0.00690 0.96048 D13 -0.99009 0.00033 0.00000 0.00562 0.00562 -0.98447 D14 1.09536 0.00008 0.00000 0.00116 0.00116 1.09651 D15 -3.10034 -0.00008 0.00000 -0.00180 -0.00180 -3.10214 D16 1.03592 0.00022 0.00000 0.00329 0.00329 1.03920 D17 3.12136 -0.00002 0.00000 -0.00118 -0.00118 3.12019 D18 -1.07433 -0.00019 0.00000 -0.00413 -0.00413 -1.07847 D19 3.09800 -0.00014 0.00000 -0.00146 -0.00146 3.09654 D20 -1.07834 0.00027 0.00000 0.00605 0.00605 -1.07229 D21 1.01818 0.00011 0.00000 0.00298 0.00298 1.02116 D22 0.91661 -0.00030 0.00000 -0.00633 -0.00634 0.91027 D23 3.02346 0.00011 0.00000 0.00117 0.00117 3.02463 D24 -1.16320 -0.00005 0.00000 -0.00190 -0.00190 -1.16511 D25 -1.10237 -0.00022 0.00000 -0.00396 -0.00397 -1.10633 D26 1.00448 0.00020 0.00000 0.00354 0.00355 1.00803 D27 3.10100 0.00003 0.00000 0.00047 0.00047 3.10147 D28 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D29 -1.00035 0.00037 0.00000 0.00887 0.00888 -0.99148 D30 1.03823 0.00058 0.00000 0.01072 0.01072 1.04895 D31 1.00035 -0.00037 0.00000 -0.00887 -0.00888 0.99148 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.10301 0.00021 0.00000 0.00185 0.00185 -1.10117 D34 -1.03823 -0.00058 0.00000 -0.01072 -0.01072 -1.04895 D35 1.10301 -0.00021 0.00000 -0.00185 -0.00185 1.10117 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.96828 0.00017 0.00000 0.02234 0.02234 -0.94594 D38 3.12545 -0.00006 0.00000 0.01703 0.01703 -3.14071 D39 1.10322 0.00007 0.00000 0.01984 0.01984 1.12307 D40 -3.13258 -0.00003 0.00000 0.01401 0.01400 -3.11858 D41 0.96115 -0.00027 0.00000 0.00869 0.00869 0.96983 D42 -1.06108 -0.00013 0.00000 0.01151 0.01150 -1.04957 D43 1.15778 0.00032 0.00000 0.01850 0.01851 1.17629 D44 -1.03167 0.00009 0.00000 0.01319 0.01319 -1.01848 D45 -3.05390 0.00022 0.00000 0.01601 0.01601 -3.03788 D46 -3.09800 0.00014 0.00000 0.00146 0.00146 -3.09654 D47 -1.01818 -0.00011 0.00000 -0.00298 -0.00298 -1.02116 D48 1.07834 -0.00027 0.00000 -0.00605 -0.00605 1.07229 D49 -0.91661 0.00030 0.00000 0.00633 0.00634 -0.91027 D50 1.16320 0.00005 0.00000 0.00190 0.00190 1.16511 D51 -3.02346 -0.00011 0.00000 -0.00117 -0.00117 -3.02463 D52 1.10237 0.00022 0.00000 0.00396 0.00397 1.10633 D53 -3.10100 -0.00003 0.00000 -0.00047 -0.00047 -3.10147 D54 -1.00448 -0.00020 0.00000 -0.00354 -0.00355 -1.00803 D55 -3.07764 -0.00010 0.00000 -0.00052 -0.00052 -3.07815 D56 -0.96739 0.00031 0.00000 0.00690 0.00690 -0.96048 D57 1.12011 0.00015 0.00000 0.00394 0.00394 1.12405 D58 0.99009 -0.00033 0.00000 -0.00562 -0.00562 0.98447 D59 3.10034 0.00008 0.00000 0.00180 0.00180 3.10214 D60 -1.09536 -0.00008 0.00000 -0.00116 -0.00116 -1.09651 D61 -1.03592 -0.00022 0.00000 -0.00329 -0.00329 -1.03920 D62 1.07433 0.00019 0.00000 0.00413 0.00413 1.07847 D63 -3.12136 0.00002 0.00000 0.00118 0.00118 -3.12019 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.030814 0.001800 NO RMS Displacement 0.008586 0.001200 NO Predicted change in Energy=-1.137839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002021 0.002175 -0.000688 2 6 0 -0.000248 0.009819 1.538632 3 6 0 1.374454 -0.009819 2.217956 4 6 0 1.376226 -0.002175 3.757276 5 6 0 0.577920 1.148719 4.370083 6 1 0 0.650874 1.131812 5.461459 7 1 0 0.992371 2.099269 4.012994 8 1 0 -0.479221 1.110667 4.096184 9 6 0 2.811577 -0.022314 4.285649 10 1 0 2.828234 -0.081846 5.377788 11 1 0 3.373680 -0.868537 3.879219 12 1 0 3.316886 0.902988 3.984432 13 17 0 0.576715 -1.596314 4.347587 14 1 0 1.949961 -0.880777 1.886574 15 1 0 1.941741 0.877803 1.910110 16 1 0 -0.575756 0.880777 1.870014 17 1 0 -0.567535 -0.877803 1.846478 18 6 0 -1.437371 0.022314 -0.529061 19 1 0 -1.454028 0.081846 -1.621200 20 1 0 -1.942680 -0.902988 -0.227843 21 1 0 -1.999474 0.868537 -0.122630 22 6 0 0.796286 -1.148719 -0.613494 23 1 0 0.723332 -1.131812 -1.704871 24 1 0 1.853427 -1.110667 -0.339595 25 1 0 0.381835 -2.099269 -0.256405 26 17 0 0.797491 1.596314 -0.590999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539341 0.000000 3 C 2.610978 1.533515 0.000000 4 C 4.002734 2.610978 1.539341 0.000000 5 C 4.555714 3.106200 2.570666 1.528849 0.000000 6 H 5.615818 4.131755 3.513859 2.171705 1.093943 7 H 4.636406 3.387264 2.795782 2.151465 1.096736 8 H 4.270929 2.825305 2.866938 2.189968 1.092710 9 C 5.127340 3.931093 2.518101 1.529645 2.523424 10 H 6.078273 4.769468 3.478966 2.177322 2.755662 11 H 5.216049 4.199195 2.737535 2.180659 3.482319 12 H 5.263818 4.216996 2.779693 2.153387 2.776877 13 Cl 4.668790 3.286758 2.772848 1.878554 2.745125 14 H 2.855100 2.171990 1.095259 2.144910 3.488433 15 H 2.862880 2.159331 1.097477 2.122779 2.825751 16 H 2.144910 1.095259 2.171990 2.855100 2.766424 17 H 2.122779 1.097477 2.159331 2.862880 3.433284 18 C 1.529645 2.518101 3.931093 5.127340 5.415883 19 H 2.177322 3.478966 4.769468 6.078273 6.415801 20 H 2.153387 2.779693 4.216996 5.263818 5.630617 21 H 2.180659 2.737535 4.199195 5.216049 5.187093 22 C 1.528849 2.570666 3.106200 4.555714 5.491989 23 H 2.171705 3.513859 4.131755 5.615818 6.490534 24 H 2.189968 2.866938 2.825305 4.270929 5.377063 25 H 2.151465 2.795782 3.387264 4.636406 5.656171 26 Cl 1.878554 2.772848 3.286758 4.668790 4.986069 6 7 8 9 10 6 H 0.000000 7 H 1.775006 0.000000 8 H 1.772439 1.774779 0.000000 9 C 2.717199 2.808018 3.485526 0.000000 10 H 2.494166 3.160747 3.742172 1.093887 0.000000 11 H 3.730758 3.807414 4.336954 1.094185 1.778231 12 H 3.056401 2.614435 3.803425 1.096473 1.774858 13 Cl 2.947691 3.733907 2.916496 2.734213 2.902458 14 H 4.303248 3.784087 3.840462 2.689777 3.687578 15 H 3.787207 2.610632 3.270198 2.685146 3.705615 16 H 3.803435 2.921662 2.240089 4.257333 4.981794 17 H 4.311747 3.998757 3.003829 4.254387 4.963360 18 C 6.440348 5.554066 4.847210 6.421602 7.286776 19 H 7.463049 6.465215 5.890433 7.286776 8.206729 20 H 6.575340 5.967644 4.989361 6.614390 7.406686 21 H 6.186737 5.250640 4.490901 6.585799 7.380013 22 C 6.490534 5.656171 5.377063 5.415883 6.415801 23 H 7.515686 6.573146 6.334594 6.440348 7.463049 24 H 6.334594 5.476325 5.481943 4.847210 5.890433 25 H 6.573146 6.018991 5.476325 5.554066 6.465215 26 Cl 6.072027 4.635482 4.882164 5.518895 6.524305 11 12 13 14 15 11 H 0.000000 12 H 1.775556 0.000000 13 Cl 2.927805 3.726517 0.000000 14 H 2.449032 3.074298 2.907643 0.000000 15 H 2.996255 2.488869 3.731735 1.758757 0.000000 16 H 4.763932 4.429888 3.688162 3.079382 2.517817 17 H 4.434557 4.778157 2.842730 2.517817 3.063113 18 C 6.585799 6.614390 5.518895 4.257333 4.254387 19 H 7.380013 7.406686 6.524305 4.981794 4.963360 20 H 6.718097 6.976234 5.269024 4.429888 4.778157 21 H 6.921200 6.718097 5.717962 4.763932 4.434557 22 C 5.187093 5.630617 4.986069 2.766424 3.433284 23 H 6.186737 6.575340 6.072027 3.803435 4.311747 24 H 4.490901 4.989361 4.882164 2.240089 3.003829 25 H 5.250640 5.967644 4.635482 2.921662 3.998757 26 Cl 5.717962 5.269024 5.884833 3.688162 2.842730 16 17 18 19 20 16 H 0.000000 17 H 1.758757 0.000000 18 C 2.689777 2.685146 0.000000 19 H 3.687578 3.705615 1.093887 0.000000 20 H 3.074298 2.488869 1.096473 1.774858 0.000000 21 H 2.449032 2.996255 1.094185 1.778231 1.775556 22 C 3.488433 2.825751 2.523424 2.755662 2.776877 23 H 4.303248 3.787207 2.717199 2.494166 3.056401 24 H 3.840462 3.270198 3.485526 3.742172 3.803425 25 H 3.784087 2.610632 2.808018 3.160747 2.614435 26 Cl 2.907643 3.731735 2.734213 2.902458 3.726517 21 22 23 24 25 21 H 0.000000 22 C 3.482319 0.000000 23 H 3.730758 1.093943 0.000000 24 H 4.336954 1.092710 1.772439 0.000000 25 H 3.807414 1.096736 1.775006 1.774779 0.000000 26 Cl 2.927805 2.745125 2.947691 2.916496 3.733907 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689124 0.002175 -1.878982 2 6 0 -0.687351 0.009819 -0.339662 3 6 0 0.687351 -0.009819 0.339662 4 6 0 0.689124 -0.002175 1.878982 5 6 0 -0.109183 1.148719 2.491789 6 1 0 -0.036229 1.131812 3.583165 7 1 0 0.305268 2.099269 2.134699 8 1 0 -1.166324 1.110667 2.217890 9 6 0 2.124474 -0.022314 2.407355 10 1 0 2.141131 -0.081846 3.499494 11 1 0 2.686577 -0.868537 2.000924 12 1 0 2.629783 0.902988 2.106138 13 17 0 -0.110388 -1.596314 2.469293 14 1 0 1.262858 -0.880777 0.008280 15 1 0 1.254638 0.877803 0.031816 16 1 0 -1.262858 0.880777 -0.008280 17 1 0 -1.254638 -0.877803 -0.031816 18 6 0 -2.124474 0.022314 -2.407355 19 1 0 -2.141131 0.081846 -3.499494 20 1 0 -2.629783 -0.902988 -2.106138 21 1 0 -2.686577 0.868537 -2.000924 22 6 0 0.109183 -1.148719 -2.491789 23 1 0 0.036229 -1.131812 -3.583165 24 1 0 1.166324 -1.110667 -2.217890 25 1 0 -0.305268 -2.099269 -2.134699 26 17 0 0.110388 1.596314 -2.469293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5414387 0.4663789 0.4265728 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 747.4941532083 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000507 -0.000170 -0.000557 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1357 564. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1329 611. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -1234.91763131 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001217894 -0.002621494 0.000845482 2 6 0.000486740 0.000341312 0.000017123 3 6 -0.000486740 -0.000341312 -0.000017123 4 6 0.001217894 0.002621494 -0.000845482 5 6 -0.000276252 -0.000646925 0.000190523 6 1 0.000095755 0.000019869 -0.000095392 7 1 0.000087391 0.000123467 -0.000066788 8 1 0.000148536 0.000001766 -0.000005383 9 6 -0.000276241 -0.000581350 0.000155926 10 1 -0.000037528 0.000063877 -0.000085029 11 1 -0.000066881 0.000106612 -0.000039984 12 1 0.000025438 0.000123840 -0.000014572 13 17 -0.000861772 -0.001495001 0.000444770 14 1 -0.000117943 0.000158176 0.000103453 15 1 0.000122607 0.000188829 -0.000098984 16 1 0.000117943 -0.000158176 -0.000103453 17 1 -0.000122607 -0.000188829 0.000098984 18 6 0.000276241 0.000581350 -0.000155926 19 1 0.000037528 -0.000063877 0.000085029 20 1 -0.000025438 -0.000123840 0.000014572 21 1 0.000066881 -0.000106612 0.000039984 22 6 0.000276252 0.000646925 -0.000190523 23 1 -0.000095755 -0.000019869 0.000095392 24 1 -0.000148536 -0.000001766 0.000005383 25 1 -0.000087391 -0.000123467 0.000066788 26 17 0.000861772 0.001495001 -0.000444770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621494 RMS 0.000594717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001775376 RMS 0.000252836 Search for a local minimum. Step number 2 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.38D-04 DEPred=-1.14D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 5.0454D-01 2.4555D-01 Trust test= 1.22D+00 RLast= 8.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00246 0.00288 0.00338 0.00371 0.00372 Eigenvalues --- 0.00382 0.00382 0.03153 0.03157 0.03568 Eigenvalues --- 0.03998 0.04709 0.04711 0.05435 0.05441 Eigenvalues --- 0.05471 0.05482 0.05744 0.05751 0.05754 Eigenvalues --- 0.05761 0.06619 0.06628 0.07306 0.07313 Eigenvalues --- 0.08906 0.08927 0.12189 0.12612 0.14359 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16541 0.18177 0.18307 0.18728 Eigenvalues --- 0.18753 0.21298 0.21993 0.22207 0.28578 Eigenvalues --- 0.28645 0.29340 0.29443 0.29475 0.29513 Eigenvalues --- 0.30162 0.33900 0.33908 0.33950 0.33960 Eigenvalues --- 0.33971 0.34150 0.34205 0.34312 0.34360 Eigenvalues --- 0.34369 0.34376 0.34383 0.34387 0.34492 Eigenvalues --- 0.34534 0.35722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.09178461D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51624 0.48376 Iteration 1 RMS(Cart)= 0.00972203 RMS(Int)= 0.00004506 Iteration 2 RMS(Cart)= 0.00007406 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 ClnCor: largest displacement from symmetrization is 2.75D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90893 -0.00036 -0.00001 -0.00162 -0.00163 2.90730 R2 2.89061 -0.00032 0.00014 -0.00166 -0.00153 2.88908 R3 2.88911 -0.00040 0.00017 -0.00209 -0.00192 2.88719 R4 3.54995 0.00178 -0.00785 0.02553 0.01768 3.56763 R5 2.89792 -0.00054 -0.00109 -0.00038 -0.00147 2.89646 R6 2.06974 -0.00022 0.00006 -0.00094 -0.00088 2.06886 R7 2.07393 0.00024 0.00051 -0.00002 0.00049 2.07442 R8 2.90893 -0.00036 -0.00001 -0.00162 -0.00163 2.90730 R9 2.06974 -0.00022 0.00006 -0.00094 -0.00088 2.06886 R10 2.07393 0.00024 0.00051 -0.00002 0.00049 2.07442 R11 2.88911 -0.00040 0.00017 -0.00209 -0.00192 2.88719 R12 2.89061 -0.00032 0.00014 -0.00166 -0.00153 2.88908 R13 3.54995 0.00178 -0.00785 0.02553 0.01768 3.56763 R14 2.06725 -0.00009 -0.00012 -0.00010 -0.00022 2.06703 R15 2.07253 0.00016 0.00078 -0.00085 -0.00007 2.07246 R16 2.06492 -0.00014 -0.00026 -0.00004 -0.00031 2.06462 R17 2.06715 -0.00009 -0.00016 -0.00004 -0.00020 2.06695 R18 2.06771 -0.00010 -0.00021 0.00001 -0.00020 2.06751 R19 2.07203 0.00012 0.00085 -0.00113 -0.00028 2.07175 R20 2.06715 -0.00009 -0.00016 -0.00004 -0.00020 2.06695 R21 2.07203 0.00012 0.00085 -0.00113 -0.00028 2.07175 R22 2.06771 -0.00010 -0.00021 0.00001 -0.00020 2.06751 R23 2.06725 -0.00009 -0.00012 -0.00010 -0.00022 2.06703 R24 2.06492 -0.00014 -0.00026 -0.00004 -0.00031 2.06462 R25 2.07253 0.00016 0.00078 -0.00085 -0.00007 2.07246 A1 1.92456 0.00004 -0.00058 0.00316 0.00256 1.92712 A2 1.98664 0.00022 -0.00095 0.00492 0.00395 1.99059 A3 1.88549 -0.00021 0.00093 -0.00587 -0.00493 1.88056 A4 1.94060 -0.00003 -0.00102 0.00396 0.00291 1.94351 A5 1.85422 0.00003 0.00096 -0.00321 -0.00224 1.85198 A6 1.86568 -0.00008 0.00093 -0.00417 -0.00324 1.86244 A7 2.03080 -0.00015 -0.00083 0.00053 -0.00029 2.03051 A8 1.88168 0.00002 -0.00181 0.00220 0.00039 1.88207 A9 1.85031 0.00008 0.00506 -0.00786 -0.00281 1.84750 A10 1.92537 0.00001 -0.00147 0.00154 0.00008 1.92545 A11 1.90578 0.00008 -0.00114 0.00381 0.00267 1.90845 A12 1.86155 -0.00002 0.00051 -0.00067 -0.00016 1.86139 A13 2.03080 -0.00015 -0.00083 0.00053 -0.00029 2.03051 A14 1.92537 0.00001 -0.00147 0.00154 0.00008 1.92545 A15 1.90578 0.00008 -0.00114 0.00381 0.00267 1.90845 A16 1.88168 0.00002 -0.00181 0.00220 0.00039 1.88207 A17 1.85031 0.00008 0.00506 -0.00786 -0.00281 1.84750 A18 1.86155 -0.00002 0.00051 -0.00067 -0.00016 1.86139 A19 1.98664 0.00022 -0.00095 0.00492 0.00395 1.99059 A20 1.92456 0.00004 -0.00058 0.00316 0.00256 1.92712 A21 1.88549 -0.00021 0.00093 -0.00587 -0.00493 1.88056 A22 1.94060 -0.00003 -0.00102 0.00396 0.00291 1.94351 A23 1.86568 -0.00008 0.00093 -0.00417 -0.00324 1.86244 A24 1.85422 0.00003 0.00096 -0.00321 -0.00224 1.85198 A25 1.93203 -0.00005 -0.00075 0.00101 0.00026 1.93230 A26 1.90140 -0.00005 0.00264 -0.00560 -0.00295 1.89845 A27 1.95895 -0.00001 -0.00118 0.00236 0.00118 1.96013 A28 1.88917 0.00001 0.00077 -0.00177 -0.00099 1.88818 A29 1.89026 0.00007 -0.00180 0.00442 0.00262 1.89288 A30 1.89037 0.00002 0.00037 -0.00057 -0.00019 1.89018 A31 1.93893 -0.00003 -0.00065 0.00108 0.00043 1.93936 A32 1.94328 -0.00004 -0.00092 0.00161 0.00068 1.94396 A33 1.90333 -0.00004 0.00239 -0.00504 -0.00265 1.90068 A34 1.89752 0.00008 -0.00197 0.00479 0.00282 1.90034 A35 1.88934 0.00000 0.00084 -0.00189 -0.00105 1.88829 A36 1.89005 0.00002 0.00037 -0.00069 -0.00031 1.88974 A37 1.93893 -0.00003 -0.00065 0.00108 0.00043 1.93936 A38 1.90333 -0.00004 0.00239 -0.00504 -0.00265 1.90068 A39 1.94328 -0.00004 -0.00092 0.00161 0.00068 1.94396 A40 1.88934 0.00000 0.00084 -0.00189 -0.00105 1.88829 A41 1.89752 0.00008 -0.00197 0.00479 0.00282 1.90034 A42 1.89005 0.00002 0.00037 -0.00069 -0.00031 1.88974 A43 1.93203 -0.00005 -0.00075 0.00101 0.00026 1.93230 A44 1.95895 -0.00001 -0.00118 0.00236 0.00118 1.96013 A45 1.90140 -0.00005 0.00264 -0.00560 -0.00295 1.89845 A46 1.89026 0.00007 -0.00180 0.00442 0.00262 1.89288 A47 1.88917 0.00001 0.00077 -0.00177 -0.00099 1.88818 A48 1.89037 0.00002 0.00037 -0.00057 -0.00019 1.89018 D1 3.14071 0.00017 0.00824 0.01385 0.02209 -3.12038 D2 -0.96983 0.00008 0.00420 0.01810 0.02231 -0.94753 D3 1.01848 0.00011 0.00638 0.01458 0.02096 1.03944 D4 0.94594 0.00001 0.01081 0.00219 0.01300 0.95894 D5 3.11858 -0.00008 0.00677 0.00644 0.01321 3.13179 D6 -1.17629 -0.00005 0.00895 0.00291 0.01187 -1.16443 D7 -1.12307 0.00011 0.00960 0.00840 0.01800 -1.10506 D8 1.04957 0.00002 0.00557 0.01265 0.01822 1.06779 D9 3.03788 0.00005 0.00775 0.00912 0.01687 3.05476 D10 3.07815 -0.00015 -0.00025 -0.00648 -0.00673 3.07142 D11 -1.12405 -0.00018 0.00191 -0.01135 -0.00945 -1.13349 D12 0.96048 -0.00020 0.00334 -0.01445 -0.01111 0.94937 D13 -0.98447 0.00015 -0.00272 0.00541 0.00269 -0.98178 D14 1.09651 0.00011 -0.00056 0.00054 -0.00002 1.09649 D15 -3.10214 0.00009 0.00087 -0.00256 -0.00169 -3.10383 D16 1.03920 0.00006 -0.00159 0.00064 -0.00095 1.03825 D17 3.12019 0.00002 0.00057 -0.00423 -0.00366 3.11652 D18 -1.07847 0.00001 0.00200 -0.00733 -0.00533 -1.08380 D19 3.09654 0.00008 0.00070 -0.00212 -0.00141 3.09512 D20 -1.07229 0.00013 -0.00293 0.00588 0.00295 -1.06934 D21 1.02116 0.00013 -0.00144 0.00291 0.00147 1.02263 D22 0.91027 -0.00012 0.00307 -0.01348 -0.01042 0.89986 D23 3.02463 -0.00007 -0.00057 -0.00548 -0.00605 3.01858 D24 -1.16511 -0.00007 0.00092 -0.00844 -0.00753 -1.17263 D25 -1.10633 -0.00010 0.00192 -0.00932 -0.00740 -1.11373 D26 1.00803 -0.00004 -0.00172 -0.00132 -0.00304 1.00499 D27 3.10147 -0.00005 -0.00023 -0.00428 -0.00451 3.09696 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.99148 -0.00009 -0.00429 0.00467 0.00037 -0.99110 D30 1.04895 -0.00006 -0.00519 0.00700 0.00181 1.05076 D31 0.99148 0.00009 0.00429 -0.00467 -0.00037 0.99110 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.10117 0.00003 -0.00089 0.00233 0.00144 -1.09973 D34 -1.04895 0.00006 0.00519 -0.00700 -0.00181 -1.05076 D35 1.10117 -0.00003 0.00089 -0.00233 -0.00144 1.09973 D36 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D37 -0.94594 -0.00001 -0.01081 -0.00219 -0.01300 -0.95894 D38 -3.14071 -0.00017 -0.00824 -0.01385 -0.02209 3.12038 D39 1.12307 -0.00011 -0.00960 -0.00840 -0.01800 1.10506 D40 -3.11858 0.00008 -0.00677 -0.00644 -0.01321 -3.13179 D41 0.96983 -0.00008 -0.00420 -0.01810 -0.02231 0.94753 D42 -1.04957 -0.00002 -0.00557 -0.01265 -0.01822 -1.06779 D43 1.17629 0.00005 -0.00895 -0.00291 -0.01187 1.16443 D44 -1.01848 -0.00011 -0.00638 -0.01458 -0.02096 -1.03944 D45 -3.03788 -0.00005 -0.00775 -0.00912 -0.01687 -3.05476 D46 -3.09654 -0.00008 -0.00070 0.00212 0.00141 -3.09512 D47 -1.02116 -0.00013 0.00144 -0.00291 -0.00147 -1.02263 D48 1.07229 -0.00013 0.00293 -0.00588 -0.00295 1.06934 D49 -0.91027 0.00012 -0.00307 0.01348 0.01042 -0.89986 D50 1.16511 0.00007 -0.00092 0.00844 0.00753 1.17263 D51 -3.02463 0.00007 0.00057 0.00548 0.00605 -3.01858 D52 1.10633 0.00010 -0.00192 0.00932 0.00740 1.11373 D53 -3.10147 0.00005 0.00023 0.00428 0.00451 -3.09696 D54 -1.00803 0.00004 0.00172 0.00132 0.00304 -1.00499 D55 -3.07815 0.00015 0.00025 0.00648 0.00673 -3.07142 D56 -0.96048 0.00020 -0.00334 0.01445 0.01111 -0.94937 D57 1.12405 0.00018 -0.00191 0.01135 0.00945 1.13349 D58 0.98447 -0.00015 0.00272 -0.00541 -0.00269 0.98178 D59 3.10214 -0.00009 -0.00087 0.00256 0.00169 3.10383 D60 -1.09651 -0.00011 0.00056 -0.00054 0.00002 -1.09649 D61 -1.03920 -0.00006 0.00159 -0.00064 0.00095 -1.03825 D62 1.07847 -0.00001 -0.00200 0.00733 0.00533 1.08380 D63 -3.12019 -0.00002 -0.00057 0.00423 0.00366 -3.11652 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.034371 0.001800 NO RMS Displacement 0.009720 0.001200 NO Predicted change in Energy=-5.509401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003080 -0.007460 0.001041 2 6 0 -0.000311 0.000275 1.539495 3 6 0 1.374516 -0.000275 2.217093 4 6 0 1.377286 0.007460 3.755548 5 6 0 0.580325 1.154955 4.373921 6 1 0 0.657465 1.135726 5.464853 7 1 0 0.996082 2.105371 4.018113 8 1 0 -0.477077 1.119623 4.101316 9 6 0 2.810630 -0.024387 4.286441 10 1 0 2.825134 -0.090761 5.378109 11 1 0 3.370467 -0.868547 3.872934 12 1 0 3.318659 0.901774 3.993084 13 17 0 0.566233 -1.593835 4.340564 14 1 0 1.961664 -0.862589 1.885063 15 1 0 1.930819 0.895427 1.911693 16 1 0 -0.587458 0.862589 1.871525 17 1 0 -0.556613 -0.895427 1.844895 18 6 0 -1.436424 0.024387 -0.529852 19 1 0 -1.450928 0.090761 -1.621521 20 1 0 -1.944453 -0.901774 -0.236496 21 1 0 -1.996261 0.868547 -0.116346 22 6 0 0.793881 -1.154955 -0.617333 23 1 0 0.716740 -1.135726 -1.708265 24 1 0 1.851283 -1.119623 -0.344727 25 1 0 0.378124 -2.105371 -0.261525 26 17 0 0.807973 1.593835 -0.583976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538476 0.000000 3 C 2.609351 1.532739 0.000000 4 C 4.000245 2.609351 1.538476 0.000000 5 C 4.562199 3.115188 2.572393 1.527834 0.000000 6 H 5.621071 4.138883 3.514627 2.170910 1.093825 7 H 4.647499 3.401143 2.796539 2.148369 1.096697 8 H 4.278697 2.836048 2.869297 2.189777 1.092548 9 C 5.126588 3.930357 2.518969 1.528835 2.524433 10 H 6.076068 4.767219 3.479152 2.176836 2.756696 11 H 5.207096 4.190696 2.734872 2.180353 3.482878 12 H 5.272293 4.224732 2.783438 2.150616 2.776259 13 Cl 4.655338 3.272331 2.775227 1.887908 2.749029 14 H 2.853245 2.171012 1.094792 2.144107 3.488982 15 H 2.864570 2.160808 1.097736 2.120067 2.820241 16 H 2.144107 1.094792 2.171012 2.853245 2.776901 17 H 2.120067 1.097736 2.160808 2.864570 3.448575 18 C 1.528835 2.518969 3.930357 5.126588 5.421481 19 H 2.176836 3.479152 4.767219 6.076068 6.419020 20 H 2.150616 2.783438 4.224732 5.272293 5.644518 21 H 2.180353 2.734872 4.190696 5.207096 5.184913 22 C 1.527834 2.572393 3.115188 4.562199 5.503990 23 H 2.170910 3.514627 4.138883 5.621071 6.500678 24 H 2.189777 2.869297 2.836048 4.278697 5.390240 25 H 2.148369 2.796539 3.401143 4.647499 5.670800 26 Cl 1.887908 2.775227 3.272331 4.655338 4.982488 6 7 8 9 10 6 H 0.000000 7 H 1.774241 0.000000 8 H 1.773888 1.774491 0.000000 9 C 2.714892 2.810775 3.485979 0.000000 10 H 2.492104 3.165126 3.741635 1.093780 0.000000 11 H 3.729838 3.808277 4.336885 1.094080 1.779857 12 H 3.050047 2.616035 3.803522 1.096324 1.773975 13 Cl 2.953448 3.738031 2.916950 2.739236 2.904886 14 H 4.302219 3.780348 3.845568 2.681406 3.680036 15 H 3.782079 2.602826 3.262311 2.694355 3.713274 16 H 3.812669 2.942779 2.247269 4.262106 4.985057 17 H 4.324773 4.017278 3.026249 4.249492 4.956541 18 C 6.446390 5.561616 4.854648 6.421568 7.285475 19 H 7.466858 6.469310 5.895574 7.285475 8.204418 20 H 6.589899 5.982589 5.005582 6.620996 7.411511 21 H 6.185744 5.251438 4.489947 6.579367 7.372595 22 C 6.500678 5.670800 5.390240 5.421481 6.419020 23 H 7.524402 6.585905 6.345315 6.446390 7.466858 24 H 6.345315 5.492389 5.495706 4.854648 5.895574 25 H 6.585905 6.035522 5.492389 5.561616 6.469310 26 Cl 6.068018 4.634250 4.881412 5.509105 6.515617 11 12 13 14 15 11 H 0.000000 12 H 1.775150 0.000000 13 Cl 2.934016 3.731576 0.000000 14 H 2.436471 3.065643 2.917436 0.000000 15 H 3.005105 2.501665 3.736032 1.758487 0.000000 16 H 4.761054 4.445256 3.668948 3.078057 2.518811 17 H 4.419912 4.781462 2.824345 2.518811 3.065769 18 C 6.579367 6.620996 5.509105 4.262106 4.249492 19 H 7.372595 7.411511 6.515617 4.985057 4.956541 20 H 6.718400 6.988740 5.266116 4.445256 4.781462 21 H 6.908952 6.718400 5.700329 4.761054 4.419912 22 C 5.184913 5.644518 4.982488 2.776901 3.448575 23 H 6.185744 6.589899 6.068018 3.812669 4.324773 24 H 4.489947 5.005582 4.881412 2.247269 3.026249 25 H 5.251438 5.982589 4.634250 2.942779 4.017278 26 Cl 5.700329 5.266116 5.871182 3.668948 2.824345 16 17 18 19 20 16 H 0.000000 17 H 1.758487 0.000000 18 C 2.681406 2.694355 0.000000 19 H 3.680036 3.713274 1.093780 0.000000 20 H 3.065643 2.501665 1.096324 1.773975 0.000000 21 H 2.436471 3.005105 1.094080 1.779857 1.775150 22 C 3.488982 2.820241 2.524433 2.756696 2.776259 23 H 4.302219 3.782079 2.714892 2.492104 3.050047 24 H 3.845568 3.262311 3.485979 3.741635 3.803522 25 H 3.780348 2.602826 2.810775 3.165126 2.616035 26 Cl 2.917436 3.736032 2.739236 2.904886 3.731576 21 22 23 24 25 21 H 0.000000 22 C 3.482878 0.000000 23 H 3.729838 1.093825 0.000000 24 H 4.336885 1.092548 1.773888 0.000000 25 H 3.808277 1.096697 1.774241 1.774491 0.000000 26 Cl 2.934016 2.749029 2.953448 2.916950 3.738031 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690183 -0.007460 -1.877254 2 6 0 -0.687413 0.000275 -0.338799 3 6 0 0.687413 -0.000275 0.338799 4 6 0 0.690183 0.007460 1.877254 5 6 0 -0.106778 1.154955 2.495627 6 1 0 -0.029638 1.135726 3.586559 7 1 0 0.308979 2.105371 2.139819 8 1 0 -1.164180 1.119623 2.223021 9 6 0 2.123527 -0.024387 2.408147 10 1 0 2.138031 -0.090761 3.499815 11 1 0 2.683364 -0.868547 1.994640 12 1 0 2.631556 0.901774 2.114790 13 17 0 -0.120870 -1.593835 2.462270 14 1 0 1.274561 -0.862589 0.006769 15 1 0 1.243716 0.895427 0.033399 16 1 0 -1.274561 0.862589 -0.006769 17 1 0 -1.243716 -0.895427 -0.033399 18 6 0 -2.123527 0.024387 -2.408147 19 1 0 -2.138031 0.090761 -3.499815 20 1 0 -2.631556 -0.901774 -2.114790 21 1 0 -2.683364 0.868547 -1.994640 22 6 0 0.106778 -1.154955 -2.495627 23 1 0 0.029638 -1.135726 -3.586559 24 1 0 1.164180 -1.119623 -2.223021 25 1 0 -0.308979 -2.105371 -2.139819 26 17 0 0.120870 1.593835 -2.462270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344551 0.4678259 0.4272873 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 747.3202712553 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.04D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000256 0.000539 0.000972 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1793. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1346 621. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1320 605. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -1234.91767473 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000145789 -0.000007829 0.000214336 2 6 0.000248091 0.000111232 -0.000551011 3 6 -0.000248091 -0.000111232 0.000551011 4 6 0.000145789 0.000007829 -0.000214336 5 6 0.000129321 -0.000322031 -0.000134540 6 1 -0.000106885 -0.000069910 -0.000069644 7 1 0.000024223 0.000320749 -0.000039259 8 1 0.000082920 -0.000047488 0.000037907 9 6 -0.000427908 -0.000160939 0.000023964 10 1 0.000009237 -0.000074699 -0.000095932 11 1 -0.000104884 0.000039061 0.000131691 12 1 0.000243232 0.000257406 -0.000079670 13 17 0.000015336 -0.000262102 0.000284416 14 1 0.000016229 -0.000126631 0.000015932 15 1 -0.000135032 0.000026350 -0.000331955 16 1 -0.000016229 0.000126631 -0.000015932 17 1 0.000135032 -0.000026350 0.000331955 18 6 0.000427908 0.000160939 -0.000023964 19 1 -0.000009237 0.000074699 0.000095932 20 1 -0.000243232 -0.000257406 0.000079670 21 1 0.000104884 -0.000039061 -0.000131691 22 6 -0.000129321 0.000322031 0.000134540 23 1 0.000106885 0.000069910 0.000069644 24 1 -0.000082920 0.000047488 -0.000037907 25 1 -0.000024223 -0.000320749 0.000039259 26 17 -0.000015336 0.000262102 -0.000284416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551011 RMS 0.000189577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353011 RMS 0.000136109 Search for a local minimum. Step number 3 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-05 DEPred=-5.51D-05 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 5.0454D-01 2.6528D-01 Trust test= 7.88D-01 RLast= 8.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00328 0.00338 0.00372 0.00375 Eigenvalues --- 0.00382 0.00408 0.02809 0.03154 0.03674 Eigenvalues --- 0.03937 0.04707 0.04711 0.05423 0.05444 Eigenvalues --- 0.05471 0.05557 0.05771 0.05772 0.05782 Eigenvalues --- 0.05792 0.06652 0.06678 0.07340 0.07468 Eigenvalues --- 0.08904 0.09189 0.11111 0.12610 0.13475 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16028 0.16553 0.18249 0.18782 0.18811 Eigenvalues --- 0.18855 0.21298 0.21992 0.22241 0.28578 Eigenvalues --- 0.28640 0.29343 0.29443 0.29479 0.29513 Eigenvalues --- 0.30212 0.33900 0.33950 0.33952 0.33971 Eigenvalues --- 0.33986 0.34205 0.34295 0.34331 0.34360 Eigenvalues --- 0.34373 0.34376 0.34383 0.34387 0.34512 Eigenvalues --- 0.34534 0.36393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.25215616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66197 0.69497 -0.35693 Iteration 1 RMS(Cart)= 0.00626706 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90730 -0.00016 0.00056 -0.00106 -0.00050 2.90680 R2 2.88908 -0.00027 0.00042 -0.00111 -0.00069 2.88839 R3 2.88719 -0.00025 0.00053 -0.00121 -0.00069 2.88650 R4 3.56763 0.00030 -0.00018 0.00247 0.00229 3.56992 R5 2.89646 -0.00028 0.00130 -0.00207 -0.00078 2.89568 R6 2.06886 0.00010 0.00026 -0.00017 0.00008 2.06894 R7 2.07442 0.00005 -0.00054 0.00070 0.00016 2.07458 R8 2.90730 -0.00016 0.00056 -0.00106 -0.00050 2.90680 R9 2.06886 0.00010 0.00026 -0.00017 0.00008 2.06894 R10 2.07442 0.00005 -0.00054 0.00070 0.00016 2.07458 R11 2.88719 -0.00025 0.00053 -0.00121 -0.00069 2.88650 R12 2.88908 -0.00027 0.00042 -0.00111 -0.00069 2.88839 R13 3.56763 0.00030 -0.00018 0.00247 0.00229 3.56992 R14 2.06703 -0.00007 0.00017 -0.00033 -0.00016 2.06687 R15 2.07246 0.00030 -0.00055 0.00110 0.00055 2.07301 R16 2.06462 -0.00009 0.00030 -0.00050 -0.00020 2.06442 R17 2.06695 -0.00009 0.00018 -0.00037 -0.00019 2.06676 R18 2.06751 -0.00013 0.00022 -0.00048 -0.00026 2.06725 R19 2.07175 0.00035 -0.00053 0.00116 0.00063 2.07238 R20 2.06695 -0.00009 0.00018 -0.00037 -0.00019 2.06676 R21 2.07175 0.00035 -0.00053 0.00116 0.00063 2.07238 R22 2.06751 -0.00013 0.00022 -0.00048 -0.00026 2.06725 R23 2.06703 -0.00007 0.00017 -0.00033 -0.00016 2.06687 R24 2.06462 -0.00009 0.00030 -0.00050 -0.00020 2.06442 R25 2.07246 0.00030 -0.00055 0.00110 0.00055 2.07301 A1 1.92712 0.00010 -0.00043 0.00110 0.00066 1.92778 A2 1.99059 -0.00022 -0.00063 0.00045 -0.00018 1.99041 A3 1.88056 0.00019 0.00098 -0.00038 0.00060 1.88116 A4 1.94351 0.00010 -0.00023 0.00055 0.00032 1.94383 A5 1.85198 -0.00018 0.00005 -0.00108 -0.00103 1.85096 A6 1.86244 0.00000 0.00041 -0.00089 -0.00048 1.86196 A7 2.03051 0.00008 0.00071 -0.00054 0.00016 2.03067 A8 1.88207 -0.00012 0.00121 -0.00136 -0.00016 1.88191 A9 1.84750 0.00027 -0.00279 0.00415 0.00137 1.84887 A10 1.92545 0.00009 0.00106 -0.00072 0.00033 1.92578 A11 1.90845 -0.00035 -0.00007 -0.00168 -0.00175 1.90671 A12 1.86139 0.00003 -0.00033 0.00042 0.00009 1.86149 A13 2.03051 0.00008 0.00071 -0.00054 0.00016 2.03067 A14 1.92545 0.00009 0.00106 -0.00072 0.00033 1.92578 A15 1.90845 -0.00035 -0.00007 -0.00168 -0.00175 1.90671 A16 1.88207 -0.00012 0.00121 -0.00136 -0.00016 1.88191 A17 1.84750 0.00027 -0.00279 0.00415 0.00137 1.84887 A18 1.86139 0.00003 -0.00033 0.00042 0.00009 1.86149 A19 1.99059 -0.00022 -0.00063 0.00045 -0.00018 1.99041 A20 1.92712 0.00010 -0.00043 0.00110 0.00066 1.92778 A21 1.88056 0.00019 0.00098 -0.00038 0.00060 1.88116 A22 1.94351 0.00010 -0.00023 0.00055 0.00032 1.94383 A23 1.86244 0.00000 0.00041 -0.00089 -0.00048 1.86196 A24 1.85198 -0.00018 0.00005 -0.00108 -0.00103 1.85096 A25 1.93230 -0.00003 0.00046 -0.00066 -0.00021 1.93209 A26 1.89845 0.00022 -0.00095 0.00187 0.00091 1.89936 A27 1.96013 -0.00010 0.00047 -0.00098 -0.00051 1.95962 A28 1.88818 -0.00003 -0.00023 0.00045 0.00021 1.88839 A29 1.89288 -0.00002 0.00044 -0.00083 -0.00039 1.89248 A30 1.89018 -0.00004 -0.00021 0.00022 0.00001 1.89018 A31 1.93936 -0.00001 0.00033 -0.00047 -0.00014 1.93922 A32 1.94396 -0.00005 0.00045 -0.00074 -0.00030 1.94366 A33 1.90068 0.00015 -0.00087 0.00153 0.00066 1.90134 A34 1.90034 -0.00005 0.00050 -0.00093 -0.00044 1.89990 A35 1.88829 -0.00002 -0.00026 0.00040 0.00014 1.88843 A36 1.88974 -0.00002 -0.00017 0.00027 0.00010 1.88984 A37 1.93936 -0.00001 0.00033 -0.00047 -0.00014 1.93922 A38 1.90068 0.00015 -0.00087 0.00153 0.00066 1.90134 A39 1.94396 -0.00005 0.00045 -0.00074 -0.00030 1.94366 A40 1.88829 -0.00002 -0.00026 0.00040 0.00014 1.88843 A41 1.90034 -0.00005 0.00050 -0.00093 -0.00044 1.89990 A42 1.88974 -0.00002 -0.00017 0.00027 0.00010 1.88984 A43 1.93230 -0.00003 0.00046 -0.00066 -0.00021 1.93209 A44 1.96013 -0.00010 0.00047 -0.00098 -0.00051 1.95962 A45 1.89845 0.00022 -0.00095 0.00187 0.00091 1.89936 A46 1.89288 -0.00002 0.00044 -0.00083 -0.00039 1.89248 A47 1.88818 -0.00003 -0.00023 0.00045 0.00021 1.88839 A48 1.89018 -0.00004 -0.00021 0.00022 0.00001 1.89018 D1 -3.12038 -0.00011 -0.01355 0.00171 -0.01183 -3.13221 D2 -0.94753 -0.00003 -0.01064 -0.00077 -0.01141 -0.95894 D3 1.03944 0.00008 -0.01180 0.00108 -0.01072 1.02872 D4 0.95894 -0.00017 -0.01237 -0.00030 -0.01267 0.94627 D5 3.13179 -0.00009 -0.00946 -0.00278 -0.01224 3.11955 D6 -1.16443 0.00002 -0.01062 -0.00094 -0.01156 -1.17598 D7 -1.10506 -0.00017 -0.01317 0.00080 -0.01237 -1.11743 D8 1.06779 -0.00009 -0.01026 -0.00168 -0.01194 1.05585 D9 3.05476 0.00002 -0.01142 0.00016 -0.01126 3.04350 D10 3.07142 0.00005 0.00246 -0.00157 0.00089 3.07231 D11 -1.13349 0.00012 0.00178 -0.00039 0.00140 -1.13210 D12 0.94937 0.00016 0.00129 0.00047 0.00176 0.95113 D13 -0.98178 -0.00007 0.00110 0.00032 0.00142 -0.98036 D14 1.09649 -0.00001 0.00042 0.00150 0.00192 1.09841 D15 -3.10383 0.00003 -0.00007 0.00236 0.00228 -3.10154 D16 1.03825 -0.00012 0.00149 -0.00108 0.00042 1.03867 D17 3.11652 -0.00005 0.00082 0.00010 0.00092 3.11745 D18 -1.08380 -0.00001 0.00033 0.00096 0.00129 -1.08251 D19 3.09512 0.00007 -0.00004 0.00270 0.00266 3.09778 D20 -1.06934 -0.00005 0.00116 0.00049 0.00165 -1.06768 D21 1.02263 -0.00002 0.00056 0.00139 0.00196 1.02459 D22 0.89986 0.00001 0.00126 0.00039 0.00164 0.90150 D23 3.01858 -0.00010 0.00246 -0.00183 0.00064 3.01922 D24 -1.17263 -0.00007 0.00186 -0.00092 0.00094 -1.17169 D25 -1.11373 0.00017 0.00109 0.00190 0.00298 -1.11075 D26 1.00499 0.00005 0.00229 -0.00032 0.00198 1.00697 D27 3.09696 0.00008 0.00169 0.00059 0.00228 3.09924 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 -0.99110 -0.00002 0.00304 -0.00287 0.00018 -0.99092 D30 1.05076 -0.00014 0.00322 -0.00377 -0.00055 1.05021 D31 0.99110 0.00002 -0.00304 0.00287 -0.00018 0.99092 D32 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D33 -1.09973 -0.00012 0.00017 -0.00091 -0.00073 -1.10046 D34 -1.05076 0.00014 -0.00322 0.00377 0.00055 -1.05021 D35 1.09973 0.00012 -0.00017 0.00091 0.00073 1.10046 D36 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D37 -0.95894 0.00017 0.01237 0.00030 0.01267 -0.94627 D38 3.12038 0.00011 0.01355 -0.00171 0.01183 3.13221 D39 1.10506 0.00017 0.01317 -0.00080 0.01237 1.11743 D40 -3.13179 0.00009 0.00946 0.00278 0.01224 -3.11955 D41 0.94753 0.00003 0.01064 0.00077 0.01141 0.95894 D42 -1.06779 0.00009 0.01026 0.00168 0.01194 -1.05585 D43 1.16443 -0.00002 0.01062 0.00094 0.01156 1.17598 D44 -1.03944 -0.00008 0.01180 -0.00108 0.01072 -1.02872 D45 -3.05476 -0.00002 0.01142 -0.00016 0.01126 -3.04350 D46 -3.09512 -0.00007 0.00004 -0.00270 -0.00266 -3.09778 D47 -1.02263 0.00002 -0.00056 -0.00139 -0.00196 -1.02459 D48 1.06934 0.00005 -0.00116 -0.00049 -0.00165 1.06768 D49 -0.89986 -0.00001 -0.00126 -0.00039 -0.00164 -0.90150 D50 1.17263 0.00007 -0.00186 0.00092 -0.00094 1.17169 D51 -3.01858 0.00010 -0.00246 0.00183 -0.00064 -3.01922 D52 1.11373 -0.00017 -0.00109 -0.00190 -0.00298 1.11075 D53 -3.09696 -0.00008 -0.00169 -0.00059 -0.00228 -3.09924 D54 -1.00499 -0.00005 -0.00229 0.00032 -0.00198 -1.00697 D55 -3.07142 -0.00005 -0.00246 0.00157 -0.00089 -3.07231 D56 -0.94937 -0.00016 -0.00129 -0.00047 -0.00176 -0.95113 D57 1.13349 -0.00012 -0.00178 0.00039 -0.00140 1.13210 D58 0.98178 0.00007 -0.00110 -0.00032 -0.00142 0.98036 D59 3.10383 -0.00003 0.00007 -0.00236 -0.00228 3.10154 D60 -1.09649 0.00001 -0.00042 -0.00150 -0.00192 -1.09841 D61 -1.03825 0.00012 -0.00149 0.00108 -0.00042 -1.03867 D62 1.08380 0.00001 -0.00033 -0.00096 -0.00129 1.08251 D63 -3.11652 0.00005 -0.00082 -0.00010 -0.00092 -3.11745 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.023266 0.001800 NO RMS Displacement 0.006266 0.001200 NO Predicted change in Energy=-1.470128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003991 -0.004753 0.001701 2 6 0 -0.000236 0.006298 1.539867 3 6 0 1.374442 -0.006298 2.216721 4 6 0 1.378197 0.004753 3.754887 5 6 0 0.578523 1.151136 4.370921 6 1 0 0.654252 1.132849 5.461884 7 1 0 0.992093 2.102696 4.014723 8 1 0 -0.478416 1.112673 4.097368 9 6 0 2.811256 -0.023071 4.285727 10 1 0 2.825728 -0.086134 5.377492 11 1 0 3.371921 -0.868011 3.875311 12 1 0 3.318632 0.902891 3.989383 13 17 0 0.571223 -1.598033 4.345343 14 1 0 1.953303 -0.874900 1.886391 15 1 0 1.938178 0.883561 1.907586 16 1 0 -0.579097 0.874900 1.870197 17 1 0 -0.563973 -0.883561 1.849002 18 6 0 -1.437050 0.023071 -0.529139 19 1 0 -1.451522 0.086134 -1.620904 20 1 0 -1.944426 -0.902891 -0.232795 21 1 0 -1.997715 0.868011 -0.118722 22 6 0 0.795683 -1.151136 -0.614333 23 1 0 0.719954 -1.132849 -1.705296 24 1 0 1.852622 -1.112673 -0.340780 25 1 0 0.382113 -2.102696 -0.258134 26 17 0 0.802983 1.598033 -0.588754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538210 0.000000 3 C 2.608906 1.532328 0.000000 4 C 3.999617 2.608906 1.538210 0.000000 5 C 4.556916 3.108131 2.571715 1.527472 0.000000 6 H 5.616139 4.132757 3.513889 2.170377 1.093741 7 H 4.640890 3.391829 2.797652 2.148942 1.096988 8 H 4.271792 2.827283 2.867405 2.189016 1.092443 9 C 5.126288 3.930025 2.519029 1.528471 2.524107 10 H 6.075612 4.766758 3.478948 2.176340 2.755713 11 H 5.210263 4.194061 2.735578 2.179714 3.482191 12 H 5.269274 4.221243 2.783672 2.151029 2.777660 13 Cl 4.662256 3.281941 2.776654 1.889118 2.749298 14 H 2.853106 2.170923 1.094837 2.143785 3.488228 15 H 2.862433 2.159226 1.097822 2.120944 2.826354 16 H 2.143785 1.094837 2.170923 2.853106 2.769479 17 H 2.120944 1.097822 2.159226 2.862433 3.435893 18 C 1.528471 2.519029 3.930025 5.126288 5.417163 19 H 2.176340 3.478948 4.766758 6.075612 6.415394 20 H 2.151029 2.783672 4.221243 5.269274 5.637242 21 H 2.179714 2.735578 4.194061 5.210263 5.184019 22 C 1.527472 2.571715 3.108131 4.556916 5.495486 23 H 2.170377 3.513889 4.132757 5.616139 6.492842 24 H 2.189016 2.867405 2.827283 4.271792 5.380361 25 H 2.148942 2.797652 3.391829 4.640890 5.661638 26 Cl 1.889118 2.776654 3.281941 4.662256 4.984825 6 7 8 9 10 6 H 0.000000 7 H 1.774546 0.000000 8 H 1.773484 1.774647 0.000000 9 C 2.715173 2.810993 3.485303 0.000000 10 H 2.491656 3.163911 3.740752 1.093681 0.000000 11 H 3.729126 3.808951 4.335609 1.093942 1.779384 12 H 3.052878 2.617815 3.804372 1.096656 1.774253 13 Cl 2.951487 3.739229 2.917389 2.738943 2.904128 14 H 4.301481 3.784150 3.840849 2.686729 3.683892 15 H 3.787301 2.611779 3.269184 2.690688 3.710567 16 H 3.806298 2.928329 2.242089 4.258596 4.981721 17 H 4.313107 4.003675 3.007893 4.250911 4.957439 18 C 6.441856 5.556281 4.848792 6.421306 7.285019 19 H 7.462961 6.465142 5.890616 7.285019 8.203786 20 H 6.582304 5.974789 4.996198 6.618734 7.409236 21 H 6.184354 5.248692 4.488156 6.581748 7.374576 22 C 6.492842 5.661638 5.380361 5.417163 6.415394 23 H 7.517058 6.577341 6.336353 6.441856 7.462961 24 H 6.336353 5.481743 5.484803 4.848792 5.890616 25 H 6.577341 6.026168 5.481743 5.556281 6.465142 26 Cl 6.070316 4.634916 4.882346 5.515588 6.521044 11 12 13 14 15 11 H 0.000000 12 H 1.775372 0.000000 13 Cl 2.932195 3.732235 0.000000 14 H 2.443015 3.073636 2.911959 0.000000 15 H 2.999260 2.497980 3.737584 1.758654 0.000000 16 H 4.761172 4.436668 3.683067 3.078168 2.517568 17 H 4.426898 4.779881 2.833876 2.517568 3.063807 18 C 6.581748 6.618734 5.515588 4.258596 4.250911 19 H 7.374576 7.409236 6.521044 4.981721 4.957439 20 H 6.718727 6.984799 5.269825 4.436668 4.779881 21 H 6.913686 6.718727 5.710402 4.761172 4.426898 22 C 5.184019 5.637242 4.984825 2.769479 3.435893 23 H 6.184354 6.582304 6.070316 3.806298 4.313107 24 H 4.488156 4.996198 4.882346 2.242089 3.007893 25 H 5.248692 5.974789 4.634916 2.928329 4.003675 26 Cl 5.710402 5.269825 5.883354 3.683067 2.833876 16 17 18 19 20 16 H 0.000000 17 H 1.758654 0.000000 18 C 2.686729 2.690688 0.000000 19 H 3.683892 3.710567 1.093681 0.000000 20 H 3.073636 2.497980 1.096656 1.774253 0.000000 21 H 2.443015 2.999260 1.093942 1.779384 1.775372 22 C 3.488228 2.826354 2.524107 2.755713 2.777660 23 H 4.301481 3.787301 2.715173 2.491656 3.052878 24 H 3.840849 3.269184 3.485303 3.740752 3.804372 25 H 3.784150 2.611779 2.810993 3.163911 2.617815 26 Cl 2.911959 3.737584 2.738943 2.904128 3.732235 21 22 23 24 25 21 H 0.000000 22 C 3.482191 0.000000 23 H 3.729126 1.093741 0.000000 24 H 4.335609 1.092443 1.773484 0.000000 25 H 3.808951 1.096988 1.774546 1.774647 0.000000 26 Cl 2.932195 2.749298 2.951487 2.917389 3.739229 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691094 -0.004753 -1.876593 2 6 0 -0.687339 0.006298 -0.338427 3 6 0 0.687339 -0.006298 0.338427 4 6 0 0.691094 0.004753 1.876593 5 6 0 -0.108580 1.151136 2.492627 6 1 0 -0.032851 1.132849 3.583590 7 1 0 0.304990 2.102696 2.136428 8 1 0 -1.165519 1.112673 2.219074 9 6 0 2.124153 -0.023071 2.407433 10 1 0 2.138625 -0.086134 3.499198 11 1 0 2.684818 -0.868011 1.997017 12 1 0 2.631529 0.902891 2.111089 13 17 0 -0.115880 -1.598033 2.467049 14 1 0 1.266200 -0.874900 0.008097 15 1 0 1.251076 0.883561 0.029292 16 1 0 -1.266200 0.874900 -0.008097 17 1 0 -1.251076 -0.883561 -0.029292 18 6 0 -2.124153 0.023071 -2.407433 19 1 0 -2.138625 0.086134 -3.499198 20 1 0 -2.631529 -0.902891 -2.111089 21 1 0 -2.684818 0.868011 -1.997017 22 6 0 0.108580 -1.151136 -2.492627 23 1 0 0.032851 -1.132849 -3.583590 24 1 0 1.165519 -1.112673 -2.219074 25 1 0 -0.304990 -2.102696 -2.136428 26 17 0 0.115880 1.598033 -2.467049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5361187 0.4669473 0.4266624 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 747.1353578784 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000278 -0.000574 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9806592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1195 775. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 867 618. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1234.91768760 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000065048 -0.000073068 0.000123525 2 6 0.000024070 0.000008011 -0.000322821 3 6 -0.000024070 -0.000008011 0.000322821 4 6 0.000065048 0.000073068 -0.000123525 5 6 0.000079611 -0.000152371 -0.000027051 6 1 -0.000061912 -0.000013386 -0.000014736 7 1 -0.000007120 0.000127019 -0.000016905 8 1 0.000025089 -0.000008806 0.000050782 9 6 -0.000207906 -0.000045488 -0.000020190 10 1 0.000013999 -0.000060554 -0.000029893 11 1 -0.000013656 -0.000003946 0.000061736 12 1 0.000102672 0.000082372 -0.000026664 13 17 -0.000005133 -0.000017733 0.000010574 14 1 0.000018382 -0.000037739 0.000029231 15 1 -0.000016154 0.000037441 -0.000160252 16 1 -0.000018382 0.000037739 -0.000029231 17 1 0.000016154 -0.000037441 0.000160252 18 6 0.000207906 0.000045488 0.000020190 19 1 -0.000013999 0.000060554 0.000029893 20 1 -0.000102672 -0.000082372 0.000026664 21 1 0.000013656 0.000003946 -0.000061736 22 6 -0.000079611 0.000152371 0.000027051 23 1 0.000061912 0.000013386 0.000014736 24 1 -0.000025089 0.000008806 -0.000050782 25 1 0.000007120 -0.000127019 0.000016905 26 17 0.000005133 0.000017733 -0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322821 RMS 0.000085766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137786 RMS 0.000048602 Search for a local minimum. Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-05 DEPred=-1.47D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 5.0454D-01 1.5439D-01 Trust test= 8.76D-01 RLast= 5.15D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00246 0.00338 0.00355 0.00372 0.00376 Eigenvalues --- 0.00382 0.00463 0.02838 0.03153 0.03691 Eigenvalues --- 0.03932 0.04708 0.04711 0.05427 0.05447 Eigenvalues --- 0.05474 0.05559 0.05767 0.05769 0.05776 Eigenvalues --- 0.05778 0.06653 0.06673 0.07344 0.07615 Eigenvalues --- 0.08905 0.09107 0.12609 0.12612 0.12924 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16294 0.18260 0.18813 0.18834 Eigenvalues --- 0.19424 0.21298 0.21993 0.22263 0.28578 Eigenvalues --- 0.28645 0.29265 0.29443 0.29474 0.29513 Eigenvalues --- 0.30170 0.33900 0.33950 0.33956 0.33971 Eigenvalues --- 0.34026 0.34193 0.34205 0.34349 0.34360 Eigenvalues --- 0.34374 0.34376 0.34383 0.34387 0.34501 Eigenvalues --- 0.34534 0.35381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.70698296D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43396 -0.28040 -0.26916 0.11559 Iteration 1 RMS(Cart)= 0.00094373 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 2.46D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90680 -0.00014 -0.00047 -0.00015 -0.00062 2.90617 R2 2.88839 -0.00010 -0.00050 0.00005 -0.00045 2.88794 R3 2.88650 -0.00006 -0.00055 0.00026 -0.00029 2.88621 R4 3.56992 0.00002 0.00183 -0.00085 0.00098 3.57089 R5 2.89568 0.00000 -0.00082 0.00101 0.00018 2.89586 R6 2.06894 0.00003 -0.00009 0.00021 0.00013 2.06907 R7 2.07458 0.00007 0.00027 -0.00008 0.00019 2.07477 R8 2.90680 -0.00014 -0.00047 -0.00015 -0.00062 2.90617 R9 2.06894 0.00003 -0.00009 0.00021 0.00013 2.06907 R10 2.07458 0.00007 0.00027 -0.00008 0.00019 2.07477 R11 2.88650 -0.00006 -0.00055 0.00026 -0.00029 2.88621 R12 2.88839 -0.00010 -0.00050 0.00005 -0.00045 2.88794 R13 3.56992 0.00002 0.00183 -0.00085 0.00098 3.57089 R14 2.06687 -0.00002 -0.00013 0.00008 -0.00005 2.06682 R15 2.07301 0.00011 0.00041 -0.00008 0.00033 2.07334 R16 2.06442 -0.00004 -0.00020 0.00009 -0.00010 2.06431 R17 2.06676 -0.00003 -0.00015 0.00007 -0.00008 2.06667 R18 2.06725 -0.00003 -0.00019 0.00012 -0.00007 2.06718 R19 2.07238 0.00013 0.00043 -0.00004 0.00039 2.07277 R20 2.06676 -0.00003 -0.00015 0.00007 -0.00008 2.06667 R21 2.07238 0.00013 0.00043 -0.00004 0.00039 2.07277 R22 2.06725 -0.00003 -0.00019 0.00012 -0.00007 2.06718 R23 2.06687 -0.00002 -0.00013 0.00008 -0.00005 2.06682 R24 2.06442 -0.00004 -0.00020 0.00009 -0.00010 2.06431 R25 2.07301 0.00011 0.00041 -0.00008 0.00033 2.07334 A1 1.92778 0.00001 0.00054 -0.00007 0.00047 1.92825 A2 1.99041 0.00003 0.00030 0.00044 0.00074 1.99115 A3 1.88116 -0.00002 -0.00027 -0.00032 -0.00059 1.88057 A4 1.94383 0.00001 0.00034 0.00022 0.00056 1.94439 A5 1.85096 -0.00002 -0.00056 -0.00023 -0.00079 1.85016 A6 1.86196 -0.00002 -0.00048 -0.00012 -0.00061 1.86135 A7 2.03067 0.00001 -0.00017 0.00037 0.00020 2.03087 A8 1.88191 -0.00006 -0.00044 -0.00013 -0.00058 1.88133 A9 1.84887 0.00013 0.00137 -0.00006 0.00131 1.85018 A10 1.92578 0.00003 -0.00020 0.00019 -0.00000 1.92578 A11 1.90671 -0.00010 -0.00062 -0.00014 -0.00076 1.90595 A12 1.86149 -0.00000 0.00014 -0.00030 -0.00016 1.86133 A13 2.03067 0.00001 -0.00017 0.00037 0.00020 2.03087 A14 1.92578 0.00003 -0.00020 0.00019 -0.00000 1.92578 A15 1.90671 -0.00010 -0.00062 -0.00014 -0.00076 1.90595 A16 1.88191 -0.00006 -0.00044 -0.00013 -0.00058 1.88133 A17 1.84887 0.00013 0.00137 -0.00006 0.00131 1.85018 A18 1.86149 -0.00000 0.00014 -0.00030 -0.00016 1.86133 A19 1.99041 0.00003 0.00030 0.00044 0.00074 1.99115 A20 1.92778 0.00001 0.00054 -0.00007 0.00047 1.92825 A21 1.88116 -0.00002 -0.00027 -0.00032 -0.00059 1.88057 A22 1.94383 0.00001 0.00034 0.00022 0.00056 1.94439 A23 1.86196 -0.00002 -0.00048 -0.00012 -0.00061 1.86135 A24 1.85096 -0.00002 -0.00056 -0.00023 -0.00079 1.85016 A25 1.93209 0.00001 -0.00023 0.00029 0.00006 1.93215 A26 1.89936 0.00010 0.00058 0.00023 0.00080 1.90017 A27 1.95962 -0.00001 -0.00032 0.00017 -0.00015 1.95947 A28 1.88839 -0.00002 0.00012 -0.00000 0.00012 1.88851 A29 1.89248 -0.00004 -0.00020 -0.00052 -0.00072 1.89177 A30 1.89018 -0.00003 0.00006 -0.00018 -0.00012 1.89007 A31 1.93922 0.00000 -0.00015 0.00014 -0.00001 1.93921 A32 1.94366 0.00000 -0.00025 0.00019 -0.00005 1.94361 A33 1.90134 0.00008 0.00045 0.00022 0.00067 1.90201 A34 1.89990 -0.00005 -0.00023 -0.00050 -0.00073 1.89917 A35 1.88843 -0.00001 0.00010 0.00009 0.00019 1.88862 A36 1.88984 -0.00003 0.00008 -0.00015 -0.00007 1.88977 A37 1.93922 0.00000 -0.00015 0.00014 -0.00001 1.93921 A38 1.90134 0.00008 0.00045 0.00022 0.00067 1.90201 A39 1.94366 0.00000 -0.00025 0.00019 -0.00005 1.94361 A40 1.88843 -0.00001 0.00010 0.00009 0.00019 1.88862 A41 1.89990 -0.00005 -0.00023 -0.00050 -0.00073 1.89917 A42 1.88984 -0.00003 0.00008 -0.00015 -0.00007 1.88977 A43 1.93209 0.00001 -0.00023 0.00029 0.00006 1.93215 A44 1.95962 -0.00001 -0.00032 0.00017 -0.00015 1.95947 A45 1.89936 0.00010 0.00058 0.00023 0.00080 1.90017 A46 1.89248 -0.00004 -0.00020 -0.00052 -0.00072 1.89177 A47 1.88839 -0.00002 0.00012 -0.00000 0.00012 1.88851 A48 1.89018 -0.00003 0.00006 -0.00018 -0.00012 1.89007 D1 -3.13221 0.00001 0.00023 0.00026 0.00049 -3.13173 D2 -0.95894 0.00001 -0.00052 0.00068 0.00016 -0.95878 D3 1.02872 0.00005 0.00009 0.00025 0.00034 1.02906 D4 0.94627 -0.00003 -0.00092 -0.00033 -0.00125 0.94502 D5 3.11955 -0.00003 -0.00167 0.00008 -0.00158 3.11797 D6 -1.17598 0.00001 -0.00105 -0.00034 -0.00140 -1.17738 D7 -1.11743 -0.00001 -0.00031 -0.00023 -0.00054 -1.11797 D8 1.05585 -0.00002 -0.00106 0.00019 -0.00087 1.05498 D9 3.04350 0.00002 -0.00044 -0.00024 -0.00069 3.04281 D10 3.07231 -0.00006 -0.00071 -0.00031 -0.00102 3.07130 D11 -1.13210 -0.00002 -0.00039 0.00003 -0.00036 -1.13246 D12 0.95113 -0.00000 -0.00015 0.00010 -0.00004 0.95109 D13 -0.98036 -0.00000 0.00038 0.00039 0.00077 -0.97959 D14 1.09841 0.00003 0.00070 0.00073 0.00143 1.09985 D15 -3.10154 0.00005 0.00094 0.00081 0.00175 -3.09979 D16 1.03867 -0.00003 -0.00034 0.00023 -0.00012 1.03856 D17 3.11745 0.00001 -0.00003 0.00057 0.00054 3.11799 D18 -1.08251 0.00003 0.00022 0.00064 0.00086 -1.08165 D19 3.09778 0.00005 0.00111 0.00032 0.00143 3.09921 D20 -1.06768 -0.00001 0.00047 -0.00003 0.00044 -1.06724 D21 1.02459 0.00001 0.00073 0.00001 0.00074 1.02533 D22 0.90150 0.00001 -0.00015 -0.00013 -0.00028 0.90122 D23 3.01922 -0.00005 -0.00079 -0.00048 -0.00127 3.01795 D24 -1.17169 -0.00003 -0.00053 -0.00044 -0.00097 -1.17266 D25 -1.11075 0.00004 0.00062 0.00010 0.00072 -1.11003 D26 1.00697 -0.00002 -0.00002 -0.00024 -0.00026 1.00670 D27 3.09924 -0.00000 0.00024 -0.00021 0.00003 3.09927 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.99092 -0.00005 -0.00089 0.00026 -0.00063 -0.99155 D30 1.05021 -0.00009 -0.00120 -0.00007 -0.00127 1.04894 D31 0.99092 0.00005 0.00089 -0.00026 0.00063 0.99155 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 -1.10046 -0.00004 -0.00031 -0.00033 -0.00064 -1.10110 D34 -1.05021 0.00009 0.00120 0.00007 0.00127 -1.04894 D35 1.10046 0.00004 0.00031 0.00033 0.00064 1.10110 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -0.94627 0.00003 0.00092 0.00033 0.00125 -0.94502 D38 3.13221 -0.00001 -0.00023 -0.00026 -0.00049 3.13173 D39 1.11743 0.00001 0.00031 0.00023 0.00054 1.11797 D40 -3.11955 0.00003 0.00167 -0.00008 0.00158 -3.11797 D41 0.95894 -0.00001 0.00052 -0.00068 -0.00016 0.95878 D42 -1.05585 0.00002 0.00106 -0.00019 0.00087 -1.05498 D43 1.17598 -0.00001 0.00105 0.00034 0.00140 1.17738 D44 -1.02872 -0.00005 -0.00009 -0.00025 -0.00034 -1.02906 D45 -3.04350 -0.00002 0.00044 0.00024 0.00069 -3.04281 D46 -3.09778 -0.00005 -0.00111 -0.00032 -0.00143 -3.09921 D47 -1.02459 -0.00001 -0.00073 -0.00001 -0.00074 -1.02533 D48 1.06768 0.00001 -0.00047 0.00003 -0.00044 1.06724 D49 -0.90150 -0.00001 0.00015 0.00013 0.00028 -0.90122 D50 1.17169 0.00003 0.00053 0.00044 0.00097 1.17266 D51 -3.01922 0.00005 0.00079 0.00048 0.00127 -3.01795 D52 1.11075 -0.00004 -0.00062 -0.00010 -0.00072 1.11003 D53 -3.09924 0.00000 -0.00024 0.00021 -0.00003 -3.09927 D54 -1.00697 0.00002 0.00002 0.00024 0.00026 -1.00670 D55 -3.07231 0.00006 0.00071 0.00031 0.00102 -3.07130 D56 -0.95113 0.00000 0.00015 -0.00010 0.00004 -0.95109 D57 1.13210 0.00002 0.00039 -0.00003 0.00036 1.13246 D58 0.98036 0.00000 -0.00038 -0.00039 -0.00077 0.97959 D59 3.10154 -0.00005 -0.00094 -0.00081 -0.00175 3.09979 D60 -1.09841 -0.00003 -0.00070 -0.00073 -0.00143 -1.09985 D61 -1.03867 0.00003 0.00034 -0.00023 0.00012 -1.03856 D62 1.08251 -0.00003 -0.00022 -0.00064 -0.00086 1.08165 D63 -3.11745 -0.00001 0.00003 -0.00057 -0.00054 -3.11799 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004019 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-1.324767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004455 -0.005711 0.002056 2 6 0 -0.000298 0.006295 1.539883 3 6 0 1.374504 -0.006295 2.216705 4 6 0 1.378661 0.005711 3.754533 5 6 0 0.578415 1.151235 4.371045 6 1 0 0.653700 1.132232 5.462000 7 1 0 0.990788 2.103783 4.015559 8 1 0 -0.478512 1.111888 4.097790 9 6 0 2.811357 -0.022903 4.285617 10 1 0 2.825533 -0.086320 5.377321 11 1 0 3.371390 -0.868508 3.875812 12 1 0 3.320123 0.902578 3.989395 13 17 0 0.571844 -1.597647 4.345302 14 1 0 1.952873 -0.875679 1.887352 15 1 0 1.938398 0.882854 1.905459 16 1 0 -0.578667 0.875679 1.869237 17 1 0 -0.564192 -0.882854 1.851129 18 6 0 -1.437151 0.022903 -0.529029 19 1 0 -1.451327 0.086320 -1.620733 20 1 0 -1.945917 -0.902578 -0.232806 21 1 0 -1.997184 0.868508 -0.119224 22 6 0 0.795791 -1.151235 -0.614456 23 1 0 0.720506 -1.132232 -1.705412 24 1 0 1.852717 -1.111888 -0.341202 25 1 0 0.383418 -2.103783 -0.258971 26 17 0 0.802362 1.597647 -0.588714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537880 0.000000 3 C 2.608869 1.532425 0.000000 4 C 3.999278 2.608869 1.537880 0.000000 5 C 4.557008 3.108258 2.571927 1.527319 0.000000 6 H 5.615966 4.132608 3.513935 2.170267 1.093715 7 H 4.642056 3.392739 2.799204 2.149531 1.097165 8 H 4.271861 2.827351 2.867487 2.188731 1.092387 9 C 5.126206 3.930052 2.518972 1.528231 2.524268 10 H 6.075262 4.766532 3.478704 2.176086 2.755662 11 H 5.210253 4.194058 2.735618 2.179436 3.482144 12 H 5.270358 4.222395 2.784584 2.151466 2.779289 13 Cl 4.661563 3.281821 2.776254 1.889635 2.749010 14 H 2.853474 2.171057 1.094903 2.143113 3.488014 15 H 2.861323 2.158829 1.097924 2.121734 2.828549 16 H 2.143113 1.094903 2.171057 2.853474 2.770165 17 H 2.121734 1.097924 2.158829 2.861323 3.434100 18 C 1.528231 2.518972 3.930052 5.126206 5.417228 19 H 2.176086 3.478704 4.766532 6.075262 6.415239 20 H 2.151466 2.784584 4.222395 5.270358 5.637893 21 H 2.179436 2.735618 4.194058 5.210253 5.184222 22 C 1.527319 2.571927 3.108258 4.557008 5.495802 23 H 2.170267 3.513935 4.132608 5.615966 6.492898 24 H 2.188731 2.867487 2.827351 4.271861 5.380598 25 H 2.149531 2.799204 3.392739 4.642056 5.663056 26 Cl 1.889635 2.776254 3.281821 4.661563 4.984841 6 7 8 9 10 6 H 0.000000 7 H 1.774749 0.000000 8 H 1.772959 1.774672 0.000000 9 C 2.715455 2.812507 3.485149 0.000000 10 H 2.491766 3.165002 3.740269 1.093636 0.000000 11 H 3.728913 3.810684 4.335088 1.093904 1.778850 12 H 3.054688 2.620950 3.805940 1.096861 1.774508 13 Cl 2.950584 3.739629 2.916520 2.738394 2.903151 14 H 4.300891 3.785772 3.840324 2.686243 3.683003 15 H 3.789673 2.615560 3.271119 2.692138 3.712160 16 H 3.806901 2.928844 2.243273 4.258944 4.982035 17 H 4.310710 4.002839 3.005632 4.249774 4.955677 18 C 6.441637 5.556818 4.848951 6.421272 7.284736 19 H 7.462585 6.465437 5.890642 7.284736 8.203298 20 H 6.582497 5.975872 4.996540 6.619791 7.409895 21 H 6.184399 5.248839 4.488742 6.581741 7.374436 22 C 6.492898 5.663056 5.380598 5.417228 6.415239 23 H 7.516917 6.578324 6.336471 6.441637 7.462585 24 H 6.336471 5.483140 5.484930 4.848951 5.890642 25 H 6.578324 6.028608 5.483140 5.556818 6.465437 26 Cl 6.070408 4.635840 4.882614 5.515555 6.520931 11 12 13 14 15 11 H 0.000000 12 H 1.775465 0.000000 13 Cl 2.930789 3.732403 0.000000 14 H 2.442584 3.074110 2.910326 0.000000 15 H 3.000505 2.500468 3.738073 1.758686 0.000000 16 H 4.761458 4.438057 3.684008 3.078356 2.517335 17 H 4.425873 4.779942 2.832385 2.517335 3.063271 18 C 6.581741 6.619791 5.515555 4.258944 4.249774 19 H 7.374436 7.409895 6.520931 4.982035 4.955677 20 H 6.719796 6.986897 5.270798 4.438057 4.779942 21 H 6.913692 6.719796 5.710851 4.761458 4.425873 22 C 5.184222 5.637893 4.984841 2.770165 3.434100 23 H 6.184399 6.582497 6.070408 3.806901 4.310710 24 H 4.488742 4.996540 4.882614 2.243273 3.005632 25 H 5.248839 5.975872 4.635840 2.928844 4.002839 26 Cl 5.710851 5.270798 5.882818 3.684008 2.832385 16 17 18 19 20 16 H 0.000000 17 H 1.758686 0.000000 18 C 2.686243 2.692138 0.000000 19 H 3.683003 3.712160 1.093636 0.000000 20 H 3.074110 2.500468 1.096861 1.774508 0.000000 21 H 2.442584 3.000505 1.093904 1.778850 1.775465 22 C 3.488014 2.828549 2.524268 2.755662 2.779289 23 H 4.300891 3.789673 2.715455 2.491766 3.054688 24 H 3.840324 3.271119 3.485149 3.740269 3.805940 25 H 3.785772 2.615560 2.812507 3.165002 2.620950 26 Cl 2.910326 3.738073 2.738394 2.903151 3.732403 21 22 23 24 25 21 H 0.000000 22 C 3.482144 0.000000 23 H 3.728913 1.093715 0.000000 24 H 4.335088 1.092387 1.772959 0.000000 25 H 3.810684 1.097165 1.774749 1.774672 0.000000 26 Cl 2.930789 2.749010 2.950584 2.916520 3.739629 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691558 -0.005711 -1.876238 2 6 0 -0.687401 0.006295 -0.338411 3 6 0 0.687401 -0.006295 0.338411 4 6 0 0.691558 0.005711 1.876238 5 6 0 -0.108688 1.151235 2.492750 6 1 0 -0.033403 1.132232 3.583706 7 1 0 0.303685 2.103783 2.137265 8 1 0 -1.165614 1.111888 2.219496 9 6 0 2.124254 -0.022903 2.407323 10 1 0 2.138430 -0.086320 3.499027 11 1 0 2.684287 -0.868508 1.997518 12 1 0 2.633020 0.902578 2.111100 13 17 0 -0.115259 -1.597647 2.467008 14 1 0 1.265770 -0.875679 0.009057 15 1 0 1.251295 0.882854 0.027165 16 1 0 -1.265770 0.875679 -0.009057 17 1 0 -1.251295 -0.882854 -0.027165 18 6 0 -2.124254 0.022903 -2.407323 19 1 0 -2.138430 0.086320 -3.499027 20 1 0 -2.633020 -0.902578 -2.111100 21 1 0 -2.684287 0.868508 -1.997518 22 6 0 0.108688 -1.151235 -2.492750 23 1 0 0.033403 -1.132232 -3.583706 24 1 0 1.165614 -1.111888 -2.219496 25 1 0 -0.303685 -2.103783 -2.137265 26 17 0 0.115259 1.597647 -2.467008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5363154 0.4669522 0.4267026 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 747.1518254447 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000045 -0.000060 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9806592. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1807. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1354 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1807. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1386 597. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1234.91768915 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000033516 0.000022277 0.000009780 2 6 -0.000032924 -0.000022276 -0.000053443 3 6 0.000032924 0.000022276 0.000053443 4 6 -0.000033516 -0.000022277 -0.000009780 5 6 0.000044841 -0.000000259 -0.000019389 6 1 -0.000002022 -0.000001103 0.000001206 7 1 -0.000004473 0.000001493 -0.000000032 8 1 -0.000009813 0.000000541 -0.000008003 9 6 -0.000017511 0.000042912 -0.000018504 10 1 -0.000000095 -0.000005582 0.000005248 11 1 0.000002285 -0.000007411 0.000003238 12 1 0.000005285 -0.000008513 0.000003045 13 17 -0.000017095 -0.000004204 0.000002442 14 1 -0.000011765 0.000000070 -0.000010155 15 1 0.000002871 0.000004568 -0.000016674 16 1 0.000011765 -0.000000070 0.000010155 17 1 -0.000002871 -0.000004568 0.000016674 18 6 0.000017511 -0.000042912 0.000018504 19 1 0.000000095 0.000005582 -0.000005248 20 1 -0.000005285 0.000008513 -0.000003045 21 1 -0.000002285 0.000007411 -0.000003238 22 6 -0.000044841 0.000000259 0.000019389 23 1 0.000002022 0.000001103 -0.000001206 24 1 0.000009813 -0.000000541 0.000008003 25 1 0.000004473 -0.000001493 0.000000032 26 17 0.000017095 0.000004204 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053443 RMS 0.000017775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042475 RMS 0.000009714 Search for a local minimum. Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-06 DEPred=-1.32D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-03 DXNew= 5.0454D-01 2.4602D-02 Trust test= 1.17D+00 RLast= 8.20D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00246 0.00338 0.00356 0.00372 0.00377 Eigenvalues --- 0.00382 0.00467 0.02975 0.03152 0.03610 Eigenvalues --- 0.03921 0.04702 0.04708 0.05288 0.05429 Eigenvalues --- 0.05451 0.05475 0.05741 0.05762 0.05766 Eigenvalues --- 0.05770 0.06657 0.06741 0.07352 0.07612 Eigenvalues --- 0.08813 0.08907 0.12268 0.12613 0.12830 Eigenvalues --- 0.15677 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16015 0.16244 0.18274 0.18828 0.18852 Eigenvalues --- 0.19432 0.21298 0.21993 0.22440 0.27673 Eigenvalues --- 0.28578 0.29234 0.29443 0.29513 0.29522 Eigenvalues --- 0.30213 0.33900 0.33945 0.33950 0.33971 Eigenvalues --- 0.33982 0.34152 0.34205 0.34360 0.34364 Eigenvalues --- 0.34376 0.34383 0.34387 0.34403 0.34493 Eigenvalues --- 0.34534 0.35483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.14580172D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83887 0.24362 -0.05620 -0.06155 0.03525 Iteration 1 RMS(Cart)= 0.00016742 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 9.45D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90617 -0.00004 0.00002 -0.00014 -0.00013 2.90604 R2 2.88794 -0.00001 -0.00001 -0.00001 -0.00003 2.88791 R3 2.88621 -0.00003 -0.00005 -0.00003 -0.00008 2.88613 R4 3.57089 0.00001 -0.00008 0.00010 0.00003 3.57092 R5 2.89586 -0.00001 -0.00021 0.00022 0.00000 2.89587 R6 2.06907 -0.00000 -0.00003 0.00003 -0.00000 2.06907 R7 2.07477 0.00001 0.00003 -0.00001 0.00002 2.07480 R8 2.90617 -0.00004 0.00002 -0.00014 -0.00013 2.90604 R9 2.06907 -0.00000 -0.00003 0.00003 -0.00000 2.06907 R10 2.07477 0.00001 0.00003 -0.00001 0.00002 2.07480 R11 2.88621 -0.00003 -0.00005 -0.00003 -0.00008 2.88613 R12 2.88794 -0.00001 -0.00001 -0.00001 -0.00003 2.88791 R13 3.57089 0.00001 -0.00008 0.00010 0.00003 3.57092 R14 2.06682 0.00000 -0.00002 0.00003 0.00001 2.06683 R15 2.07334 -0.00000 0.00005 -0.00005 -0.00001 2.07333 R16 2.06431 0.00001 -0.00003 0.00006 0.00003 2.06434 R17 2.06667 0.00000 -0.00002 0.00003 0.00001 2.06668 R18 2.06718 0.00001 -0.00003 0.00005 0.00002 2.06720 R19 2.07277 -0.00000 0.00004 -0.00005 -0.00001 2.07276 R20 2.06667 0.00000 -0.00002 0.00003 0.00001 2.06668 R21 2.07277 -0.00000 0.00004 -0.00005 -0.00001 2.07276 R22 2.06718 0.00001 -0.00003 0.00005 0.00002 2.06720 R23 2.06682 0.00000 -0.00002 0.00003 0.00001 2.06683 R24 2.06431 0.00001 -0.00003 0.00006 0.00003 2.06434 R25 2.07334 -0.00000 0.00005 -0.00005 -0.00001 2.07333 A1 1.92825 -0.00000 0.00000 -0.00005 -0.00004 1.92821 A2 1.99115 -0.00000 -0.00010 0.00002 -0.00008 1.99107 A3 1.88057 0.00000 0.00008 -0.00004 0.00005 1.88062 A4 1.94439 -0.00000 -0.00006 0.00001 -0.00006 1.94434 A5 1.85016 0.00001 0.00005 0.00007 0.00013 1.85029 A6 1.86135 -0.00000 0.00004 -0.00001 0.00003 1.86138 A7 2.03087 -0.00003 -0.00009 -0.00002 -0.00010 2.03076 A8 1.88133 0.00002 -0.00004 0.00012 0.00008 1.88141 A9 1.85018 0.00002 0.00020 -0.00004 0.00016 1.85034 A10 1.92578 -0.00000 -0.00008 -0.00002 -0.00010 1.92568 A11 1.90595 0.00000 -0.00003 0.00002 -0.00002 1.90593 A12 1.86133 -0.00000 0.00007 -0.00007 0.00000 1.86133 A13 2.03087 -0.00003 -0.00009 -0.00002 -0.00010 2.03076 A14 1.92578 -0.00000 -0.00008 -0.00002 -0.00010 1.92568 A15 1.90595 0.00000 -0.00003 0.00002 -0.00002 1.90593 A16 1.88133 0.00002 -0.00004 0.00012 0.00008 1.88141 A17 1.85018 0.00002 0.00020 -0.00004 0.00016 1.85034 A18 1.86133 -0.00000 0.00007 -0.00007 0.00000 1.86133 A19 1.99115 -0.00000 -0.00010 0.00002 -0.00008 1.99107 A20 1.92825 -0.00000 0.00000 -0.00005 -0.00004 1.92821 A21 1.88057 0.00000 0.00008 -0.00004 0.00005 1.88062 A22 1.94439 -0.00000 -0.00006 0.00001 -0.00006 1.94434 A23 1.86135 -0.00000 0.00004 -0.00001 0.00003 1.86138 A24 1.85016 0.00001 0.00005 0.00007 0.00013 1.85029 A25 1.93215 -0.00000 -0.00007 0.00006 -0.00001 1.93214 A26 1.90017 0.00001 0.00006 0.00001 0.00008 1.90024 A27 1.95947 -0.00001 -0.00007 0.00002 -0.00005 1.95941 A28 1.88851 0.00000 0.00003 0.00000 0.00003 1.88854 A29 1.89177 0.00000 0.00002 -0.00004 -0.00002 1.89174 A30 1.89007 -0.00000 0.00004 -0.00006 -0.00002 1.89005 A31 1.93921 0.00000 -0.00005 0.00005 0.00000 1.93922 A32 1.94361 0.00000 -0.00007 0.00005 -0.00001 1.94360 A33 1.90201 0.00001 0.00005 0.00004 0.00009 1.90210 A34 1.89917 -0.00000 0.00001 -0.00008 -0.00007 1.89910 A35 1.88862 -0.00000 0.00001 0.00000 0.00002 1.88864 A36 1.88977 -0.00001 0.00004 -0.00006 -0.00003 1.88975 A37 1.93921 0.00000 -0.00005 0.00005 0.00000 1.93922 A38 1.90201 0.00001 0.00005 0.00004 0.00009 1.90210 A39 1.94361 0.00000 -0.00007 0.00005 -0.00001 1.94360 A40 1.88862 -0.00000 0.00001 0.00000 0.00002 1.88864 A41 1.89917 -0.00000 0.00001 -0.00008 -0.00007 1.89910 A42 1.88977 -0.00001 0.00004 -0.00006 -0.00003 1.88975 A43 1.93215 -0.00000 -0.00007 0.00006 -0.00001 1.93214 A44 1.95947 -0.00001 -0.00007 0.00002 -0.00005 1.95941 A45 1.90017 0.00001 0.00006 0.00001 0.00008 1.90024 A46 1.89177 0.00000 0.00002 -0.00004 -0.00002 1.89174 A47 1.88851 0.00000 0.00003 0.00000 0.00003 1.88854 A48 1.89007 -0.00000 0.00004 -0.00006 -0.00002 1.89005 D1 -3.13173 -0.00000 0.00013 -0.00002 0.00011 -3.13162 D2 -0.95878 -0.00001 -0.00007 0.00004 -0.00004 -0.95881 D3 1.02906 -0.00000 0.00008 0.00000 0.00008 1.02914 D4 0.94502 0.00001 0.00029 -0.00001 0.00028 0.94530 D5 3.11797 -0.00000 0.00009 0.00005 0.00014 3.11811 D6 -1.17738 0.00001 0.00024 0.00001 0.00025 -1.17713 D7 -1.11797 0.00001 0.00024 0.00002 0.00026 -1.11771 D8 1.05498 -0.00000 0.00004 0.00008 0.00012 1.05510 D9 3.04281 0.00001 0.00019 0.00004 0.00023 3.04305 D10 3.07130 0.00000 0.00004 -0.00001 0.00003 3.07133 D11 -1.13246 0.00001 0.00006 0.00005 0.00011 -1.13235 D12 0.95109 0.00001 0.00010 0.00003 0.00013 0.95122 D13 -0.97959 -0.00001 -0.00013 -0.00001 -0.00015 -0.97973 D14 1.09985 -0.00000 -0.00011 0.00005 -0.00007 1.09978 D15 -3.09979 -0.00000 -0.00007 0.00003 -0.00005 -3.09984 D16 1.03856 -0.00000 -0.00009 0.00002 -0.00007 1.03849 D17 3.11799 0.00000 -0.00007 0.00007 0.00001 3.11800 D18 -1.08165 0.00000 -0.00003 0.00005 0.00003 -1.08162 D19 3.09921 0.00000 0.00000 0.00013 0.00014 3.09935 D20 -1.06724 -0.00000 -0.00007 0.00013 0.00006 -1.06718 D21 1.02533 -0.00000 -0.00002 0.00008 0.00006 1.02539 D22 0.90122 0.00001 0.00013 0.00017 0.00030 0.90152 D23 3.01795 0.00001 0.00006 0.00018 0.00023 3.01819 D24 -1.17266 0.00001 0.00010 0.00012 0.00023 -1.17243 D25 -1.11003 -0.00000 0.00008 0.00009 0.00017 -1.10987 D26 1.00670 -0.00000 0.00000 0.00009 0.00009 1.00680 D27 3.09927 -0.00000 0.00005 0.00004 0.00009 3.09936 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D29 -0.99155 0.00000 -0.00019 0.00013 -0.00006 -0.99161 D30 1.04894 -0.00001 -0.00017 0.00005 -0.00012 1.04882 D31 0.99155 -0.00000 0.00019 -0.00013 0.00006 0.99161 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 -1.10110 -0.00001 0.00002 -0.00008 -0.00007 -1.10117 D34 -1.04894 0.00001 0.00017 -0.00005 0.00012 -1.04882 D35 1.10110 0.00001 -0.00002 0.00008 0.00007 1.10117 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -0.94502 -0.00001 -0.00029 0.00001 -0.00028 -0.94530 D38 3.13173 0.00000 -0.00013 0.00002 -0.00011 3.13162 D39 1.11797 -0.00001 -0.00024 -0.00002 -0.00026 1.11771 D40 -3.11797 0.00000 -0.00009 -0.00005 -0.00014 -3.11811 D41 0.95878 0.00001 0.00007 -0.00004 0.00004 0.95881 D42 -1.05498 0.00000 -0.00004 -0.00008 -0.00012 -1.05510 D43 1.17738 -0.00001 -0.00024 -0.00001 -0.00025 1.17713 D44 -1.02906 0.00000 -0.00008 -0.00000 -0.00008 -1.02914 D45 -3.04281 -0.00001 -0.00019 -0.00004 -0.00023 -3.04305 D46 -3.09921 -0.00000 -0.00000 -0.00013 -0.00014 -3.09935 D47 -1.02533 0.00000 0.00002 -0.00008 -0.00006 -1.02539 D48 1.06724 0.00000 0.00007 -0.00013 -0.00006 1.06718 D49 -0.90122 -0.00001 -0.00013 -0.00017 -0.00030 -0.90152 D50 1.17266 -0.00001 -0.00010 -0.00012 -0.00023 1.17243 D51 -3.01795 -0.00001 -0.00006 -0.00018 -0.00023 -3.01819 D52 1.11003 0.00000 -0.00008 -0.00009 -0.00017 1.10987 D53 -3.09927 0.00000 -0.00005 -0.00004 -0.00009 -3.09936 D54 -1.00670 0.00000 -0.00000 -0.00009 -0.00009 -1.00680 D55 -3.07130 -0.00000 -0.00004 0.00001 -0.00003 -3.07133 D56 -0.95109 -0.00001 -0.00010 -0.00003 -0.00013 -0.95122 D57 1.13246 -0.00001 -0.00006 -0.00005 -0.00011 1.13235 D58 0.97959 0.00001 0.00013 0.00001 0.00015 0.97973 D59 3.09979 0.00000 0.00007 -0.00003 0.00005 3.09984 D60 -1.09985 0.00000 0.00011 -0.00005 0.00007 -1.09978 D61 -1.03856 0.00000 0.00009 -0.00002 0.00007 -1.03849 D62 1.08165 -0.00000 0.00003 -0.00005 -0.00003 1.08162 D63 -3.11799 -0.00000 0.00007 -0.00007 -0.00001 -3.11800 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.429532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5282 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5273 -DE/DX = 0.0 ! ! R4 R(1,26) 1.8896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5379 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5282 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8896 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0969 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0936 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0969 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0939 -DE/DX = 0.0 ! ! R23 R(22,23) 1.0937 -DE/DX = 0.0 ! ! R24 R(22,24) 1.0924 -DE/DX = 0.0 ! ! R25 R(22,25) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.4807 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.0844 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.749 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.4055 -DE/DX = 0.0 ! ! A5 A(18,1,26) 106.0064 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.6476 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3602 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.7923 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0076 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.3388 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.2027 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6463 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3602 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.3388 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2027 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.7923 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.0076 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6463 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.0844 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.4807 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.749 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.4055 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.6476 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.0064 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.704 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.8715 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2692 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.2039 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.3902 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.293 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.1088 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3608 -DE/DX = 0.0 ! ! A33 A(4,9,12) 108.9772 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8144 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.21 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.2761 -DE/DX = 0.0 ! ! A37 A(1,18,19) 111.1088 -DE/DX = 0.0 ! ! A38 A(1,18,20) 108.9772 -DE/DX = 0.0 ! ! A39 A(1,18,21) 111.3608 -DE/DX = 0.0 ! ! A40 A(19,18,20) 108.21 -DE/DX = 0.0 ! ! A41 A(19,18,21) 108.8144 -DE/DX = 0.0 ! ! A42 A(20,18,21) 108.2761 -DE/DX = 0.0 ! ! A43 A(1,22,23) 110.704 -DE/DX = 0.0 ! ! A44 A(1,22,24) 112.2692 -DE/DX = 0.0 ! ! A45 A(1,22,25) 108.8715 -DE/DX = 0.0 ! ! A46 A(23,22,24) 108.3902 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.2039 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.293 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.4346 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.9339 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 58.9608 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 54.1456 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 178.6464 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -67.4589 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -64.055 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 60.4457 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 174.3404 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 175.9722 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -64.8851 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 54.4934 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -56.1262 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 63.0165 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -177.605 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 59.5049 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) 178.6476 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -61.974 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 177.5716 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -61.1483 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 58.747 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 51.6359 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 172.916 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -67.1887 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -63.6002 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 57.6799 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 177.5752 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D29 D(1,2,3,14) -56.8119 -DE/DX = 0.0 ! ! D30 D(1,2,3,15) 60.0998 -DE/DX = 0.0 ! ! D31 D(16,2,3,4) 56.8119 -DE/DX = 0.0 ! ! D32 D(16,2,3,14) 180.0 -DE/DX = 0.0 ! ! D33 D(16,2,3,15) -63.0884 -DE/DX = 0.0 ! ! D34 D(17,2,3,4) -60.0998 -DE/DX = 0.0 ! ! D35 D(17,2,3,14) 63.0884 -DE/DX = 0.0 ! ! D36 D(17,2,3,15) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1456 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) 179.4346 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 64.055 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -178.6464 -DE/DX = 0.0 ! ! D41 D(14,3,4,9) 54.9339 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -60.4457 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 67.4589 -DE/DX = 0.0 ! ! D44 D(15,3,4,9) -58.9608 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) -174.3404 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -177.5716 -DE/DX = 0.0 ! ! D47 D(3,4,5,7) -58.747 -DE/DX = 0.0 ! ! D48 D(3,4,5,8) 61.1483 -DE/DX = 0.0 ! ! D49 D(9,4,5,6) -51.6359 -DE/DX = 0.0 ! ! D50 D(9,4,5,7) 67.1887 -DE/DX = 0.0 ! ! D51 D(9,4,5,8) -172.916 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 63.6002 -DE/DX = 0.0 ! ! D53 D(13,4,5,7) -177.5752 -DE/DX = 0.0 ! ! D54 D(13,4,5,8) -57.6799 -DE/DX = 0.0 ! ! D55 D(3,4,9,10) -175.9722 -DE/DX = 0.0 ! ! D56 D(3,4,9,11) -54.4934 -DE/DX = 0.0 ! ! D57 D(3,4,9,12) 64.8851 -DE/DX = 0.0 ! ! D58 D(5,4,9,10) 56.1262 -DE/DX = 0.0 ! ! D59 D(5,4,9,11) 177.605 -DE/DX = 0.0 ! ! D60 D(5,4,9,12) -63.0165 -DE/DX = 0.0 ! ! D61 D(13,4,9,10) -59.5049 -DE/DX = 0.0 ! ! D62 D(13,4,9,11) 61.974 -DE/DX = 0.0 ! ! D63 D(13,4,9,12) -178.6476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004455 -0.005711 0.002056 2 6 0 -0.000298 0.006295 1.539883 3 6 0 1.374504 -0.006295 2.216705 4 6 0 1.378661 0.005711 3.754533 5 6 0 0.578415 1.151235 4.371045 6 1 0 0.653700 1.132232 5.462000 7 1 0 0.990788 2.103783 4.015559 8 1 0 -0.478512 1.111888 4.097790 9 6 0 2.811357 -0.022903 4.285617 10 1 0 2.825533 -0.086320 5.377321 11 1 0 3.371390 -0.868508 3.875812 12 1 0 3.320123 0.902578 3.989395 13 17 0 0.571844 -1.597647 4.345302 14 1 0 1.952873 -0.875679 1.887352 15 1 0 1.938398 0.882854 1.905459 16 1 0 -0.578667 0.875679 1.869237 17 1 0 -0.564192 -0.882854 1.851129 18 6 0 -1.437151 0.022903 -0.529029 19 1 0 -1.451327 0.086320 -1.620733 20 1 0 -1.945917 -0.902578 -0.232806 21 1 0 -1.997184 0.868508 -0.119224 22 6 0 0.795791 -1.151235 -0.614456 23 1 0 0.720506 -1.132232 -1.705412 24 1 0 1.852717 -1.111888 -0.341202 25 1 0 0.383418 -2.103783 -0.258971 26 17 0 0.802362 1.597647 -0.588714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537880 0.000000 3 C 2.608869 1.532425 0.000000 4 C 3.999278 2.608869 1.537880 0.000000 5 C 4.557008 3.108258 2.571927 1.527319 0.000000 6 H 5.615966 4.132608 3.513935 2.170267 1.093715 7 H 4.642056 3.392739 2.799204 2.149531 1.097165 8 H 4.271861 2.827351 2.867487 2.188731 1.092387 9 C 5.126206 3.930052 2.518972 1.528231 2.524268 10 H 6.075262 4.766532 3.478704 2.176086 2.755662 11 H 5.210253 4.194058 2.735618 2.179436 3.482144 12 H 5.270358 4.222395 2.784584 2.151466 2.779289 13 Cl 4.661563 3.281821 2.776254 1.889635 2.749010 14 H 2.853474 2.171057 1.094903 2.143113 3.488014 15 H 2.861323 2.158829 1.097924 2.121734 2.828549 16 H 2.143113 1.094903 2.171057 2.853474 2.770165 17 H 2.121734 1.097924 2.158829 2.861323 3.434100 18 C 1.528231 2.518972 3.930052 5.126206 5.417228 19 H 2.176086 3.478704 4.766532 6.075262 6.415239 20 H 2.151466 2.784584 4.222395 5.270358 5.637893 21 H 2.179436 2.735618 4.194058 5.210253 5.184222 22 C 1.527319 2.571927 3.108258 4.557008 5.495802 23 H 2.170267 3.513935 4.132608 5.615966 6.492898 24 H 2.188731 2.867487 2.827351 4.271861 5.380598 25 H 2.149531 2.799204 3.392739 4.642056 5.663056 26 Cl 1.889635 2.776254 3.281821 4.661563 4.984841 6 7 8 9 10 6 H 0.000000 7 H 1.774749 0.000000 8 H 1.772959 1.774672 0.000000 9 C 2.715455 2.812507 3.485149 0.000000 10 H 2.491766 3.165002 3.740269 1.093636 0.000000 11 H 3.728913 3.810684 4.335088 1.093904 1.778850 12 H 3.054688 2.620950 3.805940 1.096861 1.774508 13 Cl 2.950584 3.739629 2.916520 2.738394 2.903151 14 H 4.300891 3.785772 3.840324 2.686243 3.683003 15 H 3.789673 2.615560 3.271119 2.692138 3.712160 16 H 3.806901 2.928844 2.243273 4.258944 4.982035 17 H 4.310710 4.002839 3.005632 4.249774 4.955677 18 C 6.441637 5.556818 4.848951 6.421272 7.284736 19 H 7.462585 6.465437 5.890642 7.284736 8.203298 20 H 6.582497 5.975872 4.996540 6.619791 7.409895 21 H 6.184399 5.248839 4.488742 6.581741 7.374436 22 C 6.492898 5.663056 5.380598 5.417228 6.415239 23 H 7.516917 6.578324 6.336471 6.441637 7.462585 24 H 6.336471 5.483140 5.484930 4.848951 5.890642 25 H 6.578324 6.028608 5.483140 5.556818 6.465437 26 Cl 6.070408 4.635840 4.882614 5.515555 6.520931 11 12 13 14 15 11 H 0.000000 12 H 1.775465 0.000000 13 Cl 2.930789 3.732403 0.000000 14 H 2.442584 3.074110 2.910326 0.000000 15 H 3.000505 2.500468 3.738073 1.758686 0.000000 16 H 4.761458 4.438057 3.684008 3.078356 2.517335 17 H 4.425873 4.779942 2.832385 2.517335 3.063271 18 C 6.581741 6.619791 5.515555 4.258944 4.249774 19 H 7.374436 7.409895 6.520931 4.982035 4.955677 20 H 6.719796 6.986897 5.270798 4.438057 4.779942 21 H 6.913692 6.719796 5.710851 4.761458 4.425873 22 C 5.184222 5.637893 4.984841 2.770165 3.434100 23 H 6.184399 6.582497 6.070408 3.806901 4.310710 24 H 4.488742 4.996540 4.882614 2.243273 3.005632 25 H 5.248839 5.975872 4.635840 2.928844 4.002839 26 Cl 5.710851 5.270798 5.882818 3.684008 2.832385 16 17 18 19 20 16 H 0.000000 17 H 1.758686 0.000000 18 C 2.686243 2.692138 0.000000 19 H 3.683003 3.712160 1.093636 0.000000 20 H 3.074110 2.500468 1.096861 1.774508 0.000000 21 H 2.442584 3.000505 1.093904 1.778850 1.775465 22 C 3.488014 2.828549 2.524268 2.755662 2.779289 23 H 4.300891 3.789673 2.715455 2.491766 3.054688 24 H 3.840324 3.271119 3.485149 3.740269 3.805940 25 H 3.785772 2.615560 2.812507 3.165002 2.620950 26 Cl 2.910326 3.738073 2.738394 2.903151 3.732403 21 22 23 24 25 21 H 0.000000 22 C 3.482144 0.000000 23 H 3.728913 1.093715 0.000000 24 H 4.335088 1.092387 1.772959 0.000000 25 H 3.810684 1.097165 1.774749 1.774672 0.000000 26 Cl 2.930789 2.749010 2.950584 2.916520 3.739629 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691558 -0.005711 -1.876238 2 6 0 -0.687401 0.006295 -0.338411 3 6 0 0.687401 -0.006295 0.338411 4 6 0 0.691558 0.005711 1.876238 5 6 0 -0.108688 1.151235 2.492750 6 1 0 -0.033403 1.132232 3.583706 7 1 0 0.303685 2.103783 2.137265 8 1 0 -1.165614 1.111888 2.219496 9 6 0 2.124254 -0.022903 2.407323 10 1 0 2.138430 -0.086320 3.499027 11 1 0 2.684287 -0.868508 1.997518 12 1 0 2.633020 0.902578 2.111100 13 17 0 -0.115259 -1.597647 2.467008 14 1 0 1.265770 -0.875679 0.009057 15 1 0 1.251295 0.882854 0.027165 16 1 0 -1.265770 0.875679 -0.009057 17 1 0 -1.251295 -0.882854 -0.027165 18 6 0 -2.124254 0.022903 -2.407323 19 1 0 -2.138430 0.086320 -3.499027 20 1 0 -2.633020 -0.902578 -2.111100 21 1 0 -2.684287 0.868508 -1.997518 22 6 0 0.108688 -1.151235 -2.492750 23 1 0 0.033403 -1.132232 -3.583706 24 1 0 1.165614 -1.111888 -2.219496 25 1 0 -0.303685 -2.103783 -2.137265 26 17 0 0.115259 1.597647 -2.467008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5363154 0.4669522 0.4267026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52656-101.52656 -10.26412 -10.26412 -10.19475 Alpha occ. eigenvalues -- -10.19453 -10.18599 -10.18599 -10.18556 -10.18556 Alpha occ. eigenvalues -- -9.44292 -9.44291 -7.20601 -7.20600 -7.19754 Alpha occ. eigenvalues -- -7.19753 -7.19748 -7.19748 -0.87055 -0.85671 Alpha occ. eigenvalues -- -0.77707 -0.76201 -0.73356 -0.70122 -0.69852 Alpha occ. eigenvalues -- -0.64965 -0.55306 -0.54476 -0.48393 -0.47005 Alpha occ. eigenvalues -- -0.46520 -0.45287 -0.43196 -0.43190 -0.41473 Alpha occ. eigenvalues -- -0.40102 -0.39506 -0.37621 -0.37096 -0.36595 Alpha occ. eigenvalues -- -0.36211 -0.34998 -0.34162 -0.33792 -0.33427 Alpha occ. eigenvalues -- -0.29846 -0.29699 -0.29384 -0.29290 Alpha virt. eigenvalues -- 0.00707 0.01112 0.08149 0.09368 0.11946 Alpha virt. eigenvalues -- 0.13756 0.14044 0.14496 0.14766 0.15614 Alpha virt. eigenvalues -- 0.15834 0.17482 0.17894 0.18128 0.18537 Alpha virt. eigenvalues -- 0.19032 0.19269 0.20370 0.22350 0.23167 Alpha virt. eigenvalues -- 0.23585 0.24209 0.24754 0.27182 0.28416 Alpha virt. eigenvalues -- 0.37733 0.38524 0.42310 0.43095 0.46359 Alpha virt. eigenvalues -- 0.46717 0.46874 0.48172 0.48911 0.50330 Alpha virt. eigenvalues -- 0.52359 0.53686 0.54223 0.54986 0.55534 Alpha virt. eigenvalues -- 0.57132 0.60158 0.62067 0.66629 0.68436 Alpha virt. eigenvalues -- 0.68567 0.69008 0.72174 0.72896 0.73800 Alpha virt. eigenvalues -- 0.73890 0.74482 0.78558 0.83887 0.84148 Alpha virt. eigenvalues -- 0.85695 0.87160 0.88119 0.88901 0.89357 Alpha virt. eigenvalues -- 0.89510 0.89584 0.89842 0.91055 0.91232 Alpha virt. eigenvalues -- 0.91403 0.91931 0.93387 0.93971 0.94217 Alpha virt. eigenvalues -- 0.95308 0.95495 0.97190 0.97873 0.98632 Alpha virt. eigenvalues -- 1.01964 1.02750 1.03146 1.06179 1.07045 Alpha virt. eigenvalues -- 1.10916 1.11063 1.17523 1.23223 1.28702 Alpha virt. eigenvalues -- 1.38203 1.40659 1.41115 1.43532 1.46000 Alpha virt. eigenvalues -- 1.48097 1.59188 1.63571 1.65017 1.67190 Alpha virt. eigenvalues -- 1.78203 1.79478 1.81035 1.83784 1.84452 Alpha virt. eigenvalues -- 1.87211 1.91396 1.91850 1.92385 1.96982 Alpha virt. eigenvalues -- 1.97973 1.99048 2.02443 2.04975 2.08629 Alpha virt. eigenvalues -- 2.08696 2.09484 2.14861 2.21218 2.23294 Alpha virt. eigenvalues -- 2.23378 2.24916 2.25273 2.30271 2.35649 Alpha virt. eigenvalues -- 2.37465 2.44894 2.48035 2.48537 2.51191 Alpha virt. eigenvalues -- 2.51473 2.66341 2.67328 2.70009 2.80169 Alpha virt. eigenvalues -- 2.82508 4.08245 4.16235 4.27804 4.28190 Alpha virt. eigenvalues -- 4.29660 4.29766 4.30268 4.43714 4.53329 Alpha virt. eigenvalues -- 4.62433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998229 0.355565 -0.032466 0.003676 0.000097 -0.000000 2 C 0.355565 5.097010 0.368825 -0.032466 -0.005004 0.000154 3 C -0.032466 0.368825 5.097010 0.355565 -0.055033 0.004866 4 C 0.003676 -0.032466 0.355565 4.998229 0.361711 -0.030683 5 C 0.000097 -0.005004 -0.055033 0.361711 5.158866 0.372934 6 H -0.000000 0.000154 0.004866 -0.030683 0.372934 0.540201 7 H -0.000038 -0.000416 -0.002965 -0.028032 0.363566 -0.026602 8 H -0.000024 0.001730 -0.005613 -0.028452 0.372602 -0.027289 9 C -0.000085 0.003967 -0.056193 0.366868 -0.058925 -0.004958 10 H 0.000001 -0.000127 0.004831 -0.029260 -0.004255 0.004154 11 H -0.000001 0.000018 -0.004659 -0.030496 0.005219 0.000001 12 H -0.000004 -0.000018 -0.003631 -0.027489 -0.003442 -0.000043 13 Cl -0.000077 -0.009129 -0.065357 0.236780 -0.070323 -0.001052 14 H -0.005949 -0.036701 0.371210 -0.035883 0.005511 -0.000145 15 H -0.005231 -0.036558 0.364493 -0.032142 -0.004430 -0.000066 16 H -0.035883 0.371210 -0.036701 -0.005949 0.003853 -0.000071 17 H -0.032142 0.364493 -0.036558 -0.005231 -0.000601 -0.000024 18 C 0.366868 -0.056193 0.003967 -0.000085 -0.000002 -0.000000 19 H -0.029260 0.004831 -0.000127 0.000001 0.000000 0.000000 20 H -0.027489 -0.003631 -0.000018 -0.000004 0.000000 -0.000000 21 H -0.030496 -0.004659 0.000018 -0.000001 -0.000004 0.000000 22 C 0.361711 -0.055033 -0.005004 0.000097 -0.000001 0.000000 23 H -0.030683 0.004866 0.000154 -0.000000 0.000000 -0.000000 24 H -0.028452 -0.005613 0.001730 -0.000024 -0.000001 -0.000000 25 H -0.028032 -0.002965 -0.000416 -0.000038 0.000000 -0.000000 26 Cl 0.236780 -0.065357 -0.009129 -0.000077 -0.000008 -0.000000 7 8 9 10 11 12 1 C -0.000038 -0.000024 -0.000085 0.000001 -0.000001 -0.000004 2 C -0.000416 0.001730 0.003967 -0.000127 0.000018 -0.000018 3 C -0.002965 -0.005613 -0.056193 0.004831 -0.004659 -0.003631 4 C -0.028032 -0.028452 0.366868 -0.029260 -0.030496 -0.027489 5 C 0.363566 0.372602 -0.058925 -0.004255 0.005219 -0.003442 6 H -0.026602 -0.027289 -0.004958 0.004154 0.000001 -0.000043 7 H 0.543375 -0.026808 -0.003011 -0.000015 -0.000067 0.001937 8 H -0.026808 0.534403 0.004924 -0.000037 -0.000169 -0.000037 9 C -0.003011 0.004924 5.154008 0.370803 0.372261 0.362996 10 H -0.000015 -0.000037 0.370803 0.540701 -0.027034 -0.026486 11 H -0.000067 -0.000169 0.372261 -0.027034 0.540662 -0.026681 12 H 0.001937 -0.000037 0.362996 -0.026486 -0.026681 0.544586 13 Cl 0.005246 -0.001662 -0.068661 -0.001269 -0.001511 0.005403 14 H -0.000025 -0.000056 -0.004399 -0.000051 0.004910 -0.000073 15 H 0.002248 0.000090 -0.003285 -0.000024 -0.000132 0.002978 16 H 0.000351 0.002580 0.000042 0.000001 0.000002 0.000001 17 H 0.000024 0.000600 0.000146 0.000003 -0.000001 -0.000007 18 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 -0.000001 -0.000002 0.000000 -0.000004 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000006 -0.000000 -0.000004 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 Cl 0.000050 -0.000001 0.000003 -0.000000 0.000001 -0.000007 13 14 15 16 17 18 1 C -0.000077 -0.005949 -0.005231 -0.035883 -0.032142 0.366868 2 C -0.009129 -0.036701 -0.036558 0.371210 0.364493 -0.056193 3 C -0.065357 0.371210 0.364493 -0.036701 -0.036558 0.003967 4 C 0.236780 -0.035883 -0.032142 -0.005949 -0.005231 -0.000085 5 C -0.070323 0.005511 -0.004430 0.003853 -0.000601 -0.000002 6 H -0.001052 -0.000145 -0.000066 -0.000071 -0.000024 -0.000000 7 H 0.005246 -0.000025 0.002248 0.000351 0.000024 0.000000 8 H -0.001662 -0.000056 0.000090 0.002580 0.000600 0.000006 9 C -0.068661 -0.004399 -0.003285 0.000042 0.000146 0.000001 10 H -0.001269 -0.000051 -0.000024 0.000001 0.000003 -0.000000 11 H -0.001511 0.004910 -0.000132 0.000002 -0.000001 0.000000 12 H 0.005403 -0.000073 0.002978 0.000001 -0.000007 -0.000000 13 Cl 17.138114 -0.001750 0.005178 0.000154 0.010016 0.000003 14 H -0.001750 0.563717 -0.031643 0.004815 -0.003851 0.000042 15 H 0.005178 -0.031643 0.555255 -0.003851 0.004837 0.000146 16 H 0.000154 0.004815 -0.003851 0.563717 -0.031643 -0.004399 17 H 0.010016 -0.003851 0.004837 -0.031643 0.555255 -0.003285 18 C 0.000003 0.000042 0.000146 -0.004399 -0.003285 5.154008 19 H -0.000000 0.000001 0.000003 -0.000051 -0.000024 0.370803 20 H -0.000007 0.000001 -0.000007 -0.000073 0.002978 0.362996 21 H 0.000001 0.000002 -0.000001 0.004910 -0.000132 0.372261 22 C -0.000008 0.003853 -0.000601 0.005511 -0.004430 -0.058925 23 H -0.000000 -0.000071 -0.000024 -0.000145 -0.000066 -0.004958 24 H -0.000001 0.002580 0.000600 -0.000056 0.000090 0.004924 25 H 0.000050 0.000351 0.000024 -0.000025 0.002248 -0.003011 26 Cl -0.000024 0.000154 0.010016 -0.001750 0.005178 -0.068661 19 20 21 22 23 24 1 C -0.029260 -0.027489 -0.030496 0.361711 -0.030683 -0.028452 2 C 0.004831 -0.003631 -0.004659 -0.055033 0.004866 -0.005613 3 C -0.000127 -0.000018 0.000018 -0.005004 0.000154 0.001730 4 C 0.000001 -0.000004 -0.000001 0.000097 -0.000000 -0.000024 5 C 0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000001 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000004 -0.000001 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000006 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000004 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 Cl -0.000000 -0.000007 0.000001 -0.000008 -0.000000 -0.000001 14 H 0.000001 0.000001 0.000002 0.003853 -0.000071 0.002580 15 H 0.000003 -0.000007 -0.000001 -0.000601 -0.000024 0.000600 16 H -0.000051 -0.000073 0.004910 0.005511 -0.000145 -0.000056 17 H -0.000024 0.002978 -0.000132 -0.004430 -0.000066 0.000090 18 C 0.370803 0.362996 0.372261 -0.058925 -0.004958 0.004924 19 H 0.540701 -0.026486 -0.027034 -0.004255 0.004154 -0.000037 20 H -0.026486 0.544586 -0.026681 -0.003442 -0.000043 -0.000037 21 H -0.027034 -0.026681 0.540662 0.005219 0.000001 -0.000169 22 C -0.004255 -0.003442 0.005219 5.158866 0.372934 0.372602 23 H 0.004154 -0.000043 0.000001 0.372934 0.540201 -0.027289 24 H -0.000037 -0.000037 -0.000169 0.372602 -0.027289 0.534403 25 H -0.000015 0.001937 -0.000067 0.363566 -0.026602 -0.026808 26 Cl -0.001269 0.005403 -0.001511 -0.070323 -0.001052 -0.001662 25 26 1 C -0.028032 0.236780 2 C -0.002965 -0.065357 3 C -0.000416 -0.009129 4 C -0.000038 -0.000077 5 C 0.000000 -0.000008 6 H -0.000000 -0.000000 7 H -0.000000 0.000050 8 H 0.000000 -0.000001 9 C 0.000000 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 0.000001 12 H 0.000000 -0.000007 13 Cl 0.000050 -0.000024 14 H 0.000351 0.000154 15 H 0.000024 0.010016 16 H -0.000025 -0.001750 17 H 0.002248 0.005178 18 C -0.003011 -0.068661 19 H -0.000015 -0.001269 20 H 0.001937 0.005403 21 H -0.000067 -0.001511 22 C 0.363566 -0.070323 23 H -0.026602 -0.001052 24 H -0.026808 -0.001662 25 H 0.543375 0.005246 26 Cl 0.005246 17.138114 Mulliken charges: 1 1 C -0.036615 2 C -0.258798 3 C -0.258798 4 C -0.036615 5 C -0.442332 6 H 0.168623 7 H 0.171181 8 H 0.173219 9 C -0.436509 10 H 0.168063 11 H 0.167686 12 H 0.170017 13 Cl -0.180112 14 H 0.163451 15 H 0.172126 16 H 0.163451 17 H 0.172126 18 C -0.436509 19 H 0.168063 20 H 0.170017 21 H 0.167686 22 C -0.442332 23 H 0.168623 24 H 0.173219 25 H 0.171181 26 Cl -0.180112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036615 2 C 0.076779 3 C 0.076779 4 C -0.036615 5 C 0.070690 9 C 0.069258 13 Cl -0.180112 18 C 0.069258 22 C 0.070690 26 Cl -0.180112 Electronic spatial extent (au): = 2736.1290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3516 YY= -82.5873 ZZ= -83.4593 XY= 0.1518 XZ= 5.3557 YZ= 13.3109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4478 YY= -2.7879 ZZ= -3.6599 XY= 0.1518 XZ= 5.3557 YZ= 13.3109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.2112 YYYY= -648.5798 ZZZZ= -2367.3175 XXXY= -7.0087 XXXZ= -231.2326 YYYX= 6.4849 YYYZ= 191.4913 ZZZX= -207.7508 ZZZY= 255.7148 XXYY= -204.5907 XXZZ= -482.5787 YYZZ= -534.2412 XXYZ= 58.6046 YYXZ= -84.3173 ZZXY= 1.8844 N-N= 7.471518254447D+02 E-N=-4.408154245027D+03 KE= 1.228860226801D+03 Symmetry AG KE= 6.159883605348D+02 Symmetry AU KE= 6.128718662665D+02 B after Tr= -0.000334 -0.002764 0.000123 Rot= 1.000000 0.000469 -0.000047 0.000218 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 Cl,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 Cl,1,B25,2,A24,3,D23,0 Variables: B1=1.53787989 B2=1.53242492 B3=1.53787989 B4=1.52731904 B5=1.09371489 B6=1.09716454 B7=1.09238749 B8=1.52823066 B9=1.09363623 B10=1.0939038 B11=1.09686136 B12=1.88963469 B13=1.09490325 B14=1.09792357 B15=1.09490325 B16=1.09792357 B17=1.52823066 B18=1.09363623 B19=1.09686136 B20=1.0939038 B21=1.52731904 B22=1.09371489 B23=1.09238749 B24=1.09716454 B25=1.88963469 A1=116.3602116 A2=116.3602116 A3=114.08439715 A4=110.70402069 A5=108.87147958 A6=112.26919237 A7=110.48070888 A8=111.10877338 A9=111.36079573 A10=108.97719352 A11=107.74901016 A12=110.33881718 A13=109.202745 A14=107.79228885 A15=106.00763489 A16=110.48070888 A17=111.10877338 A18=108.97719352 A19=111.36079573 A20=114.08439715 A21=110.70402069 A22=112.26919237 A23=108.87147958 A24=107.74901016 D1=180. D2=-54.14563458 D3=-177.57164713 D4=-58.74704569 D5=61.14829542 D6=179.43464322 D7=-175.97224697 D8=-54.49336627 D9=64.88511056 D10=64.0550463 D11=-56.81187552 D12=60.09975826 D13=124.5007579 D14=-121.60455303 D15=-179.43464322 D16=175.97224697 D17=-64.88511056 D18=54.49336627 D19=54.14563458 D20=177.57164713 D21=-61.14829542 D22=58.74704569 D23=-64.0550463 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H16Cl2\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connect ivity\\C8H16Cl2 2,5-dimethyl-2,5-hexanediol\\0,1\C,-0.0044547244,-0.00 57114011,0.0020557599\C,-0.0002978609,0.0062950643,1.5398831619\C,1.37 45037978,-0.0062950643,2.2167051581\C,1.3786606614,0.005711401,3.75453 25601\C,0.5784152339,1.1512347117,4.3710445723\H,0.653699828,1.1322315 169,5.4619998276\H,0.9907882047,2.1037831741,4.0155590089\H,-0.4785115 15,1.111888277,4.0977898859\C,2.8113571607,-0.0229031975,4.2856171956\ H,2.8255330863,-0.0863198546,5.377321174\H,3.3713903092,-0.8685084035, 3.8758120801\H,3.3201226727,0.9025775731,3.9893945781\Cl,0.5718436124, -1.5976465369,4.3453022627\H,1.9528727007,-0.875679172,1.8873515357\H, 1.9383975428,0.8828539619,1.9054592336\H,-0.5786667638,0.875679172,1.8 692367843\H,-0.5641916058,-0.8828539619,1.8511290864\C,-1.4371512237,0 .0229031975,-0.5290288757\H,-1.4513271493,0.0863198546,-1.6207328541\H ,-1.9459167357,-0.9025775731,-0.2328062581\H,-1.9971843722,0.868508403 5,-0.1192237601\C,0.7957907031,-1.1512347117,-0.6144562523\H,0.7205061 09,-1.1322315169,-1.7054115077\H,1.852717452,-1.111888277,-0.341201565 9\H,0.3834177323,-2.1037831741,-0.2589706889\Cl,0.8023623246,1.5976465 369,-0.5887139428\\Version=ES64L-G16RevC.01\State=1-AG\HF=-1234.917689 2\RMSD=2.914e-09\RMSF=1.777e-05\Dipole=0.,0.,0.\Quadrupole=4.7937463,- 2.072709,-2.7210372,0.1128772,3.9818533,9.8963211\PG=CI [X(C8H16Cl2)]\ \@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 20 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 47.8 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:55:05 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" ------------------------------------ C8H16Cl2 2,5-dimethyl-2,5-hexanediol ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0044547244,-0.0057114011,0.0020557599 C,0,-0.0002978609,0.0062950643,1.5398831619 C,0,1.3745037978,-0.0062950643,2.2167051581 C,0,1.3786606614,0.005711401,3.7545325601 C,0,0.5784152339,1.1512347117,4.3710445723 H,0,0.653699828,1.1322315169,5.4619998276 H,0,0.9907882047,2.1037831741,4.0155590089 H,0,-0.478511515,1.111888277,4.0977898859 C,0,2.8113571607,-0.0229031975,4.2856171956 H,0,2.8255330863,-0.0863198546,5.377321174 H,0,3.3713903092,-0.8685084035,3.8758120801 H,0,3.3201226727,0.9025775731,3.9893945781 Cl,0,0.5718436124,-1.5976465369,4.3453022627 H,0,1.9528727007,-0.875679172,1.8873515357 H,0,1.9383975428,0.8828539619,1.9054592336 H,0,-0.5786667638,0.875679172,1.8692367843 H,0,-0.5641916058,-0.8828539619,1.8511290864 C,0,-1.4371512237,0.0229031975,-0.5290288757 H,0,-1.4513271493,0.0863198546,-1.6207328541 H,0,-1.9459167357,-0.9025775731,-0.2328062581 H,0,-1.9971843722,0.8685084035,-0.1192237601 C,0,0.7957907031,-1.1512347117,-0.6144562523 H,0,0.720506109,-1.1322315169,-1.7054115077 H,0,1.852717452,-1.111888277,-0.3412015659 H,0,0.3834177323,-2.1037831741,-0.2589706889 Cl,0,0.8023623246,1.5976465369,-0.5887139428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5282 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5273 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.8896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5324 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5379 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5273 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5282 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.8896 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0972 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0924 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0969 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(22,24) 1.0924 calculate D2E/DX2 analytically ! ! R25 R(22,25) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.4807 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 114.0844 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 107.749 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 111.4055 calculate D2E/DX2 analytically ! ! A5 A(18,1,26) 106.0064 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 106.6476 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.3602 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.7923 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.0076 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.3388 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.2027 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.6463 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.3602 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 110.3388 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.2027 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.7923 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.0076 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.6463 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.0844 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 110.4807 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.749 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 111.4055 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 106.6476 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 106.0064 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.704 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 108.8715 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.2692 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.2039 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.3902 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.293 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 111.1088 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 111.3608 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 108.9772 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 108.8144 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 108.21 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.2761 calculate D2E/DX2 analytically ! ! A37 A(1,18,19) 111.1088 calculate D2E/DX2 analytically ! ! A38 A(1,18,20) 108.9772 calculate D2E/DX2 analytically ! ! A39 A(1,18,21) 111.3608 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 108.21 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 108.8144 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 108.2761 calculate D2E/DX2 analytically ! ! A43 A(1,22,23) 110.704 calculate D2E/DX2 analytically ! ! A44 A(1,22,24) 112.2692 calculate D2E/DX2 analytically ! ! A45 A(1,22,25) 108.8715 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 108.3902 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 108.2039 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.293 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.4346 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -54.9339 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 58.9608 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 54.1456 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,16) 178.6464 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,17) -67.4589 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -64.055 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,16) 60.4457 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,17) 174.3404 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) 175.9722 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) -64.8851 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,21) 54.4934 calculate D2E/DX2 analytically ! ! D13 D(22,1,18,19) -56.1262 calculate D2E/DX2 analytically ! ! D14 D(22,1,18,20) 63.0165 calculate D2E/DX2 analytically ! ! D15 D(22,1,18,21) -177.605 calculate D2E/DX2 analytically ! ! D16 D(26,1,18,19) 59.5049 calculate D2E/DX2 analytically ! ! D17 D(26,1,18,20) 178.6476 calculate D2E/DX2 analytically ! ! D18 D(26,1,18,21) -61.974 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,23) 177.5716 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,24) -61.1483 calculate D2E/DX2 analytically ! ! D21 D(2,1,22,25) 58.747 calculate D2E/DX2 analytically ! ! D22 D(18,1,22,23) 51.6359 calculate D2E/DX2 analytically ! ! D23 D(18,1,22,24) 172.916 calculate D2E/DX2 analytically ! ! D24 D(18,1,22,25) -67.1887 calculate D2E/DX2 analytically ! ! D25 D(26,1,22,23) -63.6002 calculate D2E/DX2 analytically ! ! D26 D(26,1,22,24) 57.6799 calculate D2E/DX2 analytically ! ! D27 D(26,1,22,25) 177.5752 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,14) -56.8119 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,15) 60.0998 calculate D2E/DX2 analytically ! ! D31 D(16,2,3,4) 56.8119 calculate D2E/DX2 analytically ! ! D32 D(16,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(16,2,3,15) -63.0884 calculate D2E/DX2 analytically ! ! D34 D(17,2,3,4) -60.0998 calculate D2E/DX2 analytically ! ! D35 D(17,2,3,14) 63.0884 calculate D2E/DX2 analytically ! ! D36 D(17,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -54.1456 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,9) 179.4346 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) 64.055 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) -178.6464 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,9) 54.9339 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -60.4457 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) 67.4589 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,9) -58.9608 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) -174.3404 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -177.5716 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,7) -58.747 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,8) 61.1483 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,6) -51.6359 calculate D2E/DX2 analytically ! ! D50 D(9,4,5,7) 67.1887 calculate D2E/DX2 analytically ! ! D51 D(9,4,5,8) -172.916 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 63.6002 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,7) -177.5752 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,8) -57.6799 calculate D2E/DX2 analytically ! ! D55 D(3,4,9,10) -175.9722 calculate D2E/DX2 analytically ! ! D56 D(3,4,9,11) -54.4934 calculate D2E/DX2 analytically ! ! D57 D(3,4,9,12) 64.8851 calculate D2E/DX2 analytically ! ! D58 D(5,4,9,10) 56.1262 calculate D2E/DX2 analytically ! ! D59 D(5,4,9,11) 177.605 calculate D2E/DX2 analytically ! ! D60 D(5,4,9,12) -63.0165 calculate D2E/DX2 analytically ! ! D61 D(13,4,9,10) -59.5049 calculate D2E/DX2 analytically ! ! D62 D(13,4,9,11) 61.974 calculate D2E/DX2 analytically ! ! D63 D(13,4,9,12) -178.6476 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004455 -0.005711 0.002056 2 6 0 -0.000298 0.006295 1.539883 3 6 0 1.374504 -0.006295 2.216705 4 6 0 1.378661 0.005711 3.754533 5 6 0 0.578415 1.151235 4.371045 6 1 0 0.653700 1.132232 5.462000 7 1 0 0.990788 2.103783 4.015559 8 1 0 -0.478512 1.111888 4.097790 9 6 0 2.811357 -0.022903 4.285617 10 1 0 2.825533 -0.086320 5.377321 11 1 0 3.371390 -0.868508 3.875812 12 1 0 3.320123 0.902578 3.989395 13 17 0 0.571844 -1.597647 4.345302 14 1 0 1.952873 -0.875679 1.887352 15 1 0 1.938398 0.882854 1.905459 16 1 0 -0.578667 0.875679 1.869237 17 1 0 -0.564192 -0.882854 1.851129 18 6 0 -1.437151 0.022903 -0.529029 19 1 0 -1.451327 0.086320 -1.620733 20 1 0 -1.945917 -0.902578 -0.232806 21 1 0 -1.997184 0.868508 -0.119224 22 6 0 0.795791 -1.151235 -0.614456 23 1 0 0.720506 -1.132232 -1.705412 24 1 0 1.852717 -1.111888 -0.341202 25 1 0 0.383418 -2.103783 -0.258971 26 17 0 0.802362 1.597647 -0.588714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537880 0.000000 3 C 2.608869 1.532425 0.000000 4 C 3.999278 2.608869 1.537880 0.000000 5 C 4.557008 3.108258 2.571927 1.527319 0.000000 6 H 5.615966 4.132608 3.513935 2.170267 1.093715 7 H 4.642056 3.392739 2.799204 2.149531 1.097165 8 H 4.271861 2.827351 2.867487 2.188731 1.092387 9 C 5.126206 3.930052 2.518972 1.528231 2.524268 10 H 6.075262 4.766532 3.478704 2.176086 2.755662 11 H 5.210253 4.194058 2.735618 2.179436 3.482144 12 H 5.270358 4.222395 2.784584 2.151466 2.779289 13 Cl 4.661563 3.281821 2.776254 1.889635 2.749010 14 H 2.853474 2.171057 1.094903 2.143113 3.488014 15 H 2.861323 2.158829 1.097924 2.121734 2.828549 16 H 2.143113 1.094903 2.171057 2.853474 2.770165 17 H 2.121734 1.097924 2.158829 2.861323 3.434100 18 C 1.528231 2.518972 3.930052 5.126206 5.417228 19 H 2.176086 3.478704 4.766532 6.075262 6.415239 20 H 2.151466 2.784584 4.222395 5.270358 5.637893 21 H 2.179436 2.735618 4.194058 5.210253 5.184222 22 C 1.527319 2.571927 3.108258 4.557008 5.495802 23 H 2.170267 3.513935 4.132608 5.615966 6.492898 24 H 2.188731 2.867487 2.827351 4.271861 5.380598 25 H 2.149531 2.799204 3.392739 4.642056 5.663056 26 Cl 1.889635 2.776254 3.281821 4.661563 4.984841 6 7 8 9 10 6 H 0.000000 7 H 1.774749 0.000000 8 H 1.772959 1.774672 0.000000 9 C 2.715455 2.812507 3.485149 0.000000 10 H 2.491766 3.165002 3.740269 1.093636 0.000000 11 H 3.728913 3.810684 4.335088 1.093904 1.778850 12 H 3.054688 2.620950 3.805940 1.096861 1.774508 13 Cl 2.950584 3.739629 2.916520 2.738394 2.903151 14 H 4.300891 3.785772 3.840324 2.686243 3.683003 15 H 3.789673 2.615560 3.271119 2.692138 3.712160 16 H 3.806901 2.928844 2.243273 4.258944 4.982035 17 H 4.310710 4.002839 3.005632 4.249774 4.955677 18 C 6.441637 5.556818 4.848951 6.421272 7.284736 19 H 7.462585 6.465437 5.890642 7.284736 8.203298 20 H 6.582497 5.975872 4.996540 6.619791 7.409895 21 H 6.184399 5.248839 4.488742 6.581741 7.374436 22 C 6.492898 5.663056 5.380598 5.417228 6.415239 23 H 7.516917 6.578324 6.336471 6.441637 7.462585 24 H 6.336471 5.483140 5.484930 4.848951 5.890642 25 H 6.578324 6.028608 5.483140 5.556818 6.465437 26 Cl 6.070408 4.635840 4.882614 5.515555 6.520931 11 12 13 14 15 11 H 0.000000 12 H 1.775465 0.000000 13 Cl 2.930789 3.732403 0.000000 14 H 2.442584 3.074110 2.910326 0.000000 15 H 3.000505 2.500468 3.738073 1.758686 0.000000 16 H 4.761458 4.438057 3.684008 3.078356 2.517335 17 H 4.425873 4.779942 2.832385 2.517335 3.063271 18 C 6.581741 6.619791 5.515555 4.258944 4.249774 19 H 7.374436 7.409895 6.520931 4.982035 4.955677 20 H 6.719796 6.986897 5.270798 4.438057 4.779942 21 H 6.913692 6.719796 5.710851 4.761458 4.425873 22 C 5.184222 5.637893 4.984841 2.770165 3.434100 23 H 6.184399 6.582497 6.070408 3.806901 4.310710 24 H 4.488742 4.996540 4.882614 2.243273 3.005632 25 H 5.248839 5.975872 4.635840 2.928844 4.002839 26 Cl 5.710851 5.270798 5.882818 3.684008 2.832385 16 17 18 19 20 16 H 0.000000 17 H 1.758686 0.000000 18 C 2.686243 2.692138 0.000000 19 H 3.683003 3.712160 1.093636 0.000000 20 H 3.074110 2.500468 1.096861 1.774508 0.000000 21 H 2.442584 3.000505 1.093904 1.778850 1.775465 22 C 3.488014 2.828549 2.524268 2.755662 2.779289 23 H 4.300891 3.789673 2.715455 2.491766 3.054688 24 H 3.840324 3.271119 3.485149 3.740269 3.805940 25 H 3.785772 2.615560 2.812507 3.165002 2.620950 26 Cl 2.910326 3.738073 2.738394 2.903151 3.732403 21 22 23 24 25 21 H 0.000000 22 C 3.482144 0.000000 23 H 3.728913 1.093715 0.000000 24 H 4.335088 1.092387 1.772959 0.000000 25 H 3.810684 1.097165 1.774749 1.774672 0.000000 26 Cl 2.930789 2.749010 2.950584 2.916520 3.739629 26 26 Cl 0.000000 Stoichiometry C8H16Cl2 Framework group CI[X(C8H16Cl2)] Deg. of freedom 36 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691558 -0.005711 -1.876238 2 6 0 -0.687401 0.006295 -0.338411 3 6 0 0.687401 -0.006295 0.338411 4 6 0 0.691558 0.005711 1.876238 5 6 0 -0.108688 1.151235 2.492750 6 1 0 -0.033403 1.132232 3.583706 7 1 0 0.303685 2.103783 2.137265 8 1 0 -1.165614 1.111888 2.219496 9 6 0 2.124254 -0.022903 2.407323 10 1 0 2.138430 -0.086320 3.499027 11 1 0 2.684287 -0.868508 1.997518 12 1 0 2.633020 0.902578 2.111100 13 17 0 -0.115259 -1.597647 2.467008 14 1 0 1.265770 -0.875679 0.009057 15 1 0 1.251295 0.882854 0.027165 16 1 0 -1.265770 0.875679 -0.009057 17 1 0 -1.251295 -0.882854 -0.027165 18 6 0 -2.124254 0.022903 -2.407323 19 1 0 -2.138430 0.086320 -3.499027 20 1 0 -2.633020 -0.902578 -2.111100 21 1 0 -2.684287 0.868508 -1.997518 22 6 0 0.108688 -1.151235 -2.492750 23 1 0 0.033403 -1.132232 -3.583706 24 1 0 1.165614 -1.111888 -2.219496 25 1 0 -0.303685 -2.103783 -2.137265 26 17 0 0.115259 1.597647 -2.467008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5363154 0.4669522 0.4267026 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 95 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted basis functions of AG symmetry. There are 95 symmetry adapted basis functions of AU symmetry. 190 basis functions, 392 primitive gaussians, 190 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 747.1518254447 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+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= 26. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 3.03D-03 NBF= 95 95 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 95 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/556334/Gau-12127.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=246991529. 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= 9806592. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1354 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1233 291. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1234.91768915 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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= 78.3553, EpsInf= 1.7778) 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=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 symmetry-blocked form, NReq=247002248. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.64D-14 2.38D-09 XBig12= 8.08D+01 3.51D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.64D-14 2.38D-09 XBig12= 6.53D+00 4.32D-01. 42 vectors produced by pass 2 Test12= 1.64D-14 2.38D-09 XBig12= 1.53D-01 4.43D-02. 42 vectors produced by pass 3 Test12= 1.64D-14 2.38D-09 XBig12= 4.82D-03 1.07D-02. 42 vectors produced by pass 4 Test12= 1.64D-14 2.38D-09 XBig12= 4.82D-05 6.41D-04. 33 vectors produced by pass 5 Test12= 1.64D-14 2.38D-09 XBig12= 1.72D-07 3.94D-05. 9 vectors produced by pass 6 Test12= 1.64D-14 2.38D-09 XBig12= 2.99D-10 2.40D-06. 4 vectors produced by pass 7 Test12= 1.64D-14 2.38D-09 XBig12= 3.22D-13 7.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 256 with 42 vectors. Isotropic polarizability for W= 0.000000 135.71 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 (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52656-101.52656 -10.26412 -10.26412 -10.19475 Alpha occ. eigenvalues -- -10.19453 -10.18599 -10.18599 -10.18556 -10.18556 Alpha occ. eigenvalues -- -9.44292 -9.44291 -7.20601 -7.20600 -7.19754 Alpha occ. eigenvalues -- -7.19753 -7.19748 -7.19748 -0.87055 -0.85671 Alpha occ. eigenvalues -- -0.77707 -0.76201 -0.73356 -0.70122 -0.69852 Alpha occ. eigenvalues -- -0.64965 -0.55306 -0.54476 -0.48393 -0.47005 Alpha occ. eigenvalues -- -0.46520 -0.45287 -0.43196 -0.43190 -0.41473 Alpha occ. eigenvalues -- -0.40102 -0.39506 -0.37621 -0.37096 -0.36595 Alpha occ. eigenvalues -- -0.36211 -0.34998 -0.34162 -0.33792 -0.33427 Alpha occ. eigenvalues -- -0.29846 -0.29699 -0.29384 -0.29290 Alpha virt. eigenvalues -- 0.00707 0.01112 0.08149 0.09368 0.11946 Alpha virt. eigenvalues -- 0.13756 0.14044 0.14496 0.14766 0.15614 Alpha virt. eigenvalues -- 0.15834 0.17482 0.17894 0.18128 0.18537 Alpha virt. eigenvalues -- 0.19032 0.19269 0.20370 0.22350 0.23167 Alpha virt. eigenvalues -- 0.23585 0.24209 0.24754 0.27182 0.28416 Alpha virt. eigenvalues -- 0.37733 0.38524 0.42310 0.43095 0.46359 Alpha virt. eigenvalues -- 0.46717 0.46874 0.48172 0.48911 0.50330 Alpha virt. eigenvalues -- 0.52359 0.53686 0.54223 0.54986 0.55534 Alpha virt. eigenvalues -- 0.57132 0.60158 0.62067 0.66629 0.68436 Alpha virt. eigenvalues -- 0.68567 0.69008 0.72174 0.72896 0.73800 Alpha virt. eigenvalues -- 0.73890 0.74482 0.78558 0.83887 0.84148 Alpha virt. eigenvalues -- 0.85695 0.87160 0.88119 0.88901 0.89357 Alpha virt. eigenvalues -- 0.89510 0.89584 0.89842 0.91055 0.91232 Alpha virt. eigenvalues -- 0.91403 0.91931 0.93387 0.93971 0.94217 Alpha virt. eigenvalues -- 0.95308 0.95495 0.97190 0.97873 0.98632 Alpha virt. eigenvalues -- 1.01964 1.02750 1.03146 1.06179 1.07045 Alpha virt. eigenvalues -- 1.10916 1.11063 1.17523 1.23223 1.28702 Alpha virt. eigenvalues -- 1.38203 1.40659 1.41115 1.43532 1.46000 Alpha virt. eigenvalues -- 1.48097 1.59188 1.63571 1.65017 1.67190 Alpha virt. eigenvalues -- 1.78203 1.79478 1.81035 1.83784 1.84452 Alpha virt. eigenvalues -- 1.87211 1.91396 1.91850 1.92385 1.96982 Alpha virt. eigenvalues -- 1.97973 1.99048 2.02443 2.04975 2.08629 Alpha virt. eigenvalues -- 2.08696 2.09484 2.14861 2.21218 2.23294 Alpha virt. eigenvalues -- 2.23378 2.24916 2.25273 2.30271 2.35649 Alpha virt. eigenvalues -- 2.37465 2.44894 2.48035 2.48537 2.51191 Alpha virt. eigenvalues -- 2.51473 2.66341 2.67328 2.70009 2.80169 Alpha virt. eigenvalues -- 2.82508 4.08245 4.16235 4.27804 4.28190 Alpha virt. eigenvalues -- 4.29660 4.29766 4.30268 4.43714 4.53329 Alpha virt. eigenvalues -- 4.62433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998229 0.355565 -0.032466 0.003676 0.000097 -0.000000 2 C 0.355565 5.097010 0.368825 -0.032466 -0.005004 0.000154 3 C -0.032466 0.368825 5.097010 0.355565 -0.055033 0.004866 4 C 0.003676 -0.032466 0.355565 4.998229 0.361711 -0.030683 5 C 0.000097 -0.005004 -0.055033 0.361711 5.158866 0.372934 6 H -0.000000 0.000154 0.004866 -0.030683 0.372934 0.540201 7 H -0.000038 -0.000416 -0.002965 -0.028032 0.363566 -0.026602 8 H -0.000024 0.001730 -0.005613 -0.028452 0.372602 -0.027289 9 C -0.000085 0.003967 -0.056193 0.366868 -0.058925 -0.004958 10 H 0.000001 -0.000127 0.004831 -0.029260 -0.004255 0.004154 11 H -0.000001 0.000018 -0.004659 -0.030496 0.005219 0.000001 12 H -0.000004 -0.000018 -0.003631 -0.027489 -0.003442 -0.000043 13 Cl -0.000077 -0.009129 -0.065357 0.236780 -0.070323 -0.001052 14 H -0.005949 -0.036701 0.371210 -0.035883 0.005511 -0.000145 15 H -0.005231 -0.036558 0.364493 -0.032142 -0.004430 -0.000066 16 H -0.035883 0.371210 -0.036701 -0.005949 0.003853 -0.000071 17 H -0.032142 0.364493 -0.036558 -0.005231 -0.000601 -0.000024 18 C 0.366868 -0.056193 0.003967 -0.000085 -0.000002 -0.000000 19 H -0.029260 0.004831 -0.000127 0.000001 0.000000 0.000000 20 H -0.027489 -0.003631 -0.000018 -0.000004 0.000000 -0.000000 21 H -0.030496 -0.004659 0.000018 -0.000001 -0.000004 0.000000 22 C 0.361711 -0.055033 -0.005004 0.000097 -0.000001 0.000000 23 H -0.030683 0.004866 0.000154 -0.000000 0.000000 -0.000000 24 H -0.028452 -0.005613 0.001730 -0.000024 -0.000001 -0.000000 25 H -0.028032 -0.002965 -0.000416 -0.000038 0.000000 -0.000000 26 Cl 0.236780 -0.065357 -0.009129 -0.000077 -0.000008 -0.000000 7 8 9 10 11 12 1 C -0.000038 -0.000024 -0.000085 0.000001 -0.000001 -0.000004 2 C -0.000416 0.001730 0.003967 -0.000127 0.000018 -0.000018 3 C -0.002965 -0.005613 -0.056193 0.004831 -0.004659 -0.003631 4 C -0.028032 -0.028452 0.366868 -0.029260 -0.030496 -0.027489 5 C 0.363566 0.372602 -0.058925 -0.004255 0.005219 -0.003442 6 H -0.026602 -0.027289 -0.004958 0.004154 0.000001 -0.000043 7 H 0.543375 -0.026808 -0.003011 -0.000015 -0.000067 0.001937 8 H -0.026808 0.534403 0.004924 -0.000037 -0.000169 -0.000037 9 C -0.003011 0.004924 5.154008 0.370803 0.372261 0.362996 10 H -0.000015 -0.000037 0.370803 0.540701 -0.027034 -0.026486 11 H -0.000067 -0.000169 0.372261 -0.027034 0.540662 -0.026681 12 H 0.001937 -0.000037 0.362996 -0.026486 -0.026681 0.544586 13 Cl 0.005246 -0.001662 -0.068661 -0.001269 -0.001511 0.005403 14 H -0.000025 -0.000056 -0.004399 -0.000051 0.004910 -0.000073 15 H 0.002248 0.000090 -0.003285 -0.000024 -0.000132 0.002978 16 H 0.000351 0.002580 0.000042 0.000001 0.000002 0.000001 17 H 0.000024 0.000600 0.000146 0.000003 -0.000001 -0.000007 18 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 -0.000001 -0.000002 0.000000 -0.000004 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000006 -0.000000 -0.000004 0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 Cl 0.000050 -0.000001 0.000003 -0.000000 0.000001 -0.000007 13 14 15 16 17 18 1 C -0.000077 -0.005949 -0.005231 -0.035883 -0.032142 0.366868 2 C -0.009129 -0.036701 -0.036558 0.371210 0.364493 -0.056193 3 C -0.065357 0.371210 0.364493 -0.036701 -0.036558 0.003967 4 C 0.236780 -0.035883 -0.032142 -0.005949 -0.005231 -0.000085 5 C -0.070323 0.005511 -0.004430 0.003853 -0.000601 -0.000002 6 H -0.001052 -0.000145 -0.000066 -0.000071 -0.000024 -0.000000 7 H 0.005246 -0.000025 0.002248 0.000351 0.000024 0.000000 8 H -0.001662 -0.000056 0.000090 0.002580 0.000600 0.000006 9 C -0.068661 -0.004399 -0.003285 0.000042 0.000146 0.000001 10 H -0.001269 -0.000051 -0.000024 0.000001 0.000003 -0.000000 11 H -0.001511 0.004910 -0.000132 0.000002 -0.000001 0.000000 12 H 0.005403 -0.000073 0.002978 0.000001 -0.000007 -0.000000 13 Cl 17.138114 -0.001750 0.005178 0.000154 0.010016 0.000003 14 H -0.001750 0.563717 -0.031643 0.004815 -0.003851 0.000042 15 H 0.005178 -0.031643 0.555255 -0.003851 0.004837 0.000146 16 H 0.000154 0.004815 -0.003851 0.563717 -0.031643 -0.004399 17 H 0.010016 -0.003851 0.004837 -0.031643 0.555255 -0.003285 18 C 0.000003 0.000042 0.000146 -0.004399 -0.003285 5.154008 19 H -0.000000 0.000001 0.000003 -0.000051 -0.000024 0.370803 20 H -0.000007 0.000001 -0.000007 -0.000073 0.002978 0.362996 21 H 0.000001 0.000002 -0.000001 0.004910 -0.000132 0.372261 22 C -0.000008 0.003853 -0.000601 0.005511 -0.004430 -0.058925 23 H -0.000000 -0.000071 -0.000024 -0.000145 -0.000066 -0.004958 24 H -0.000001 0.002580 0.000600 -0.000056 0.000090 0.004924 25 H 0.000050 0.000351 0.000024 -0.000025 0.002248 -0.003011 26 Cl -0.000024 0.000154 0.010016 -0.001750 0.005178 -0.068661 19 20 21 22 23 24 1 C -0.029260 -0.027489 -0.030496 0.361711 -0.030683 -0.028452 2 C 0.004831 -0.003631 -0.004659 -0.055033 0.004866 -0.005613 3 C -0.000127 -0.000018 0.000018 -0.005004 0.000154 0.001730 4 C 0.000001 -0.000004 -0.000001 0.000097 -0.000000 -0.000024 5 C 0.000000 0.000000 -0.000004 -0.000001 0.000000 -0.000001 6 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000004 -0.000001 -0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000006 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000004 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 Cl -0.000000 -0.000007 0.000001 -0.000008 -0.000000 -0.000001 14 H 0.000001 0.000001 0.000002 0.003853 -0.000071 0.002580 15 H 0.000003 -0.000007 -0.000001 -0.000601 -0.000024 0.000600 16 H -0.000051 -0.000073 0.004910 0.005511 -0.000145 -0.000056 17 H -0.000024 0.002978 -0.000132 -0.004430 -0.000066 0.000090 18 C 0.370803 0.362996 0.372261 -0.058925 -0.004958 0.004924 19 H 0.540701 -0.026486 -0.027034 -0.004255 0.004154 -0.000037 20 H -0.026486 0.544586 -0.026681 -0.003442 -0.000043 -0.000037 21 H -0.027034 -0.026681 0.540662 0.005219 0.000001 -0.000169 22 C -0.004255 -0.003442 0.005219 5.158866 0.372934 0.372602 23 H 0.004154 -0.000043 0.000001 0.372934 0.540201 -0.027289 24 H -0.000037 -0.000037 -0.000169 0.372602 -0.027289 0.534403 25 H -0.000015 0.001937 -0.000067 0.363566 -0.026602 -0.026808 26 Cl -0.001269 0.005403 -0.001511 -0.070323 -0.001052 -0.001662 25 26 1 C -0.028032 0.236780 2 C -0.002965 -0.065357 3 C -0.000416 -0.009129 4 C -0.000038 -0.000077 5 C 0.000000 -0.000008 6 H -0.000000 -0.000000 7 H -0.000000 0.000050 8 H 0.000000 -0.000001 9 C 0.000000 0.000003 10 H -0.000000 -0.000000 11 H 0.000000 0.000001 12 H 0.000000 -0.000007 13 Cl 0.000050 -0.000024 14 H 0.000351 0.000154 15 H 0.000024 0.010016 16 H -0.000025 -0.001750 17 H 0.002248 0.005178 18 C -0.003011 -0.068661 19 H -0.000015 -0.001269 20 H 0.001937 0.005403 21 H -0.000067 -0.001511 22 C 0.363566 -0.070323 23 H -0.026602 -0.001052 24 H -0.026808 -0.001662 25 H 0.543375 0.005246 26 Cl 0.005246 17.138114 Mulliken charges: 1 1 C -0.036615 2 C -0.258798 3 C -0.258798 4 C -0.036615 5 C -0.442332 6 H 0.168623 7 H 0.171181 8 H 0.173219 9 C -0.436509 10 H 0.168063 11 H 0.167686 12 H 0.170017 13 Cl -0.180112 14 H 0.163451 15 H 0.172126 16 H 0.163451 17 H 0.172126 18 C -0.436509 19 H 0.168063 20 H 0.170017 21 H 0.167686 22 C -0.442332 23 H 0.168623 24 H 0.173219 25 H 0.171181 26 Cl -0.180112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036615 2 C 0.076779 3 C 0.076779 4 C -0.036615 5 C 0.070690 9 C 0.069258 13 Cl -0.180112 18 C 0.069258 22 C 0.070690 26 Cl -0.180112 APT charges: 1 1 C 0.759109 2 C 0.000805 3 C 0.000805 4 C 0.759109 5 C -0.032656 6 H -0.006450 7 H -0.008697 8 H 0.002964 9 C -0.015818 10 H -0.013109 11 H -0.006761 12 H -0.011295 13 Cl -0.630994 14 H -0.025174 15 H -0.011925 16 H -0.025174 17 H -0.011925 18 C -0.015818 19 H -0.013109 20 H -0.011295 21 H -0.006761 22 C -0.032656 23 H -0.006450 24 H 0.002964 25 H -0.008697 26 Cl -0.630994 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.759109 2 C -0.036294 3 C -0.036294 4 C 0.759109 5 C -0.044839 9 C -0.046983 13 Cl -0.630994 18 C -0.046983 22 C -0.044839 26 Cl -0.630994 Electronic spatial extent (au): = 2736.1290 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3516 YY= -82.5873 ZZ= -83.4593 XY= 0.1518 XZ= 5.3557 YZ= 13.3109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4478 YY= -2.7879 ZZ= -3.6599 XY= 0.1518 XZ= 5.3557 YZ= 13.3109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.2112 YYYY= -648.5798 ZZZZ= -2367.3174 XXXY= -7.0087 XXXZ= -231.2326 YYYX= 6.4849 YYYZ= 191.4914 ZZZX= -207.7508 ZZZY= 255.7148 XXYY= -204.5907 XXZZ= -482.5786 YYZZ= -534.2412 XXYZ= 58.6046 YYXZ= -84.3173 ZZXY= 1.8844 N-N= 7.471518254447D+02 E-N=-4.408154249351D+03 KE= 1.228860228442D+03 Symmetry AG KE= 6.159883613457D+02 Symmetry AU KE= 6.128718670967D+02 Exact polarizability: 126.159 13.936 146.525 -0.021 -11.888 134.452 Approx polarizability: 136.959 19.403 166.356 -5.473 -15.184 137.784 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0435 -0.0005 0.0005 0.0015 3.4351 8.3252 Low frequencies --- 24.3521 65.0634 127.3588 Diagonal vibrational polarizability: 130.0711511 93.9673308 98.6939015 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 AU AU AU Frequencies -- 24.3521 65.0634 127.3588 Red. masses -- 4.5744 4.3123 3.1393 Frc consts -- 0.0016 0.0108 0.0300 IR Inten -- 5.4350 5.5569 1.1389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 -0.01 -0.04 0.03 -0.00 0.01 2 6 -0.03 0.12 0.03 -0.05 -0.14 -0.04 0.16 -0.05 0.00 3 6 -0.03 0.12 0.03 -0.05 -0.14 -0.04 0.16 -0.05 0.00 4 6 -0.04 0.03 0.03 -0.03 -0.01 -0.04 0.03 -0.00 0.01 5 6 -0.15 -0.08 0.10 -0.09 -0.00 -0.14 -0.06 0.01 -0.12 6 1 -0.16 -0.14 0.10 -0.04 0.13 -0.14 -0.14 0.08 -0.12 7 1 -0.25 -0.02 0.16 -0.19 -0.01 -0.26 -0.07 -0.00 -0.15 8 1 -0.15 -0.17 0.09 -0.11 -0.11 -0.08 -0.04 -0.04 -0.19 9 6 -0.04 0.14 0.04 -0.02 0.14 -0.07 -0.04 0.04 0.20 10 1 -0.04 0.05 0.03 0.01 0.23 -0.07 -0.19 0.06 0.20 11 1 0.05 0.22 -0.02 0.04 0.15 -0.02 0.03 0.04 0.29 12 1 -0.13 0.21 0.11 -0.10 0.16 -0.15 -0.02 0.04 0.24 13 17 0.11 -0.08 -0.08 0.08 -0.00 0.12 -0.03 0.00 -0.04 14 1 0.00 0.16 -0.02 -0.08 -0.18 0.02 0.17 -0.07 0.05 15 1 -0.06 0.16 0.08 -0.03 -0.18 -0.12 0.18 -0.06 0.01 16 1 0.00 0.16 -0.02 -0.08 -0.18 0.02 0.17 -0.07 0.05 17 1 -0.06 0.16 0.08 -0.03 -0.18 -0.12 0.18 -0.06 0.01 18 6 -0.04 0.14 0.04 -0.02 0.14 -0.07 -0.04 0.04 0.20 19 1 -0.04 0.05 0.03 0.01 0.23 -0.07 -0.19 0.06 0.20 20 1 -0.13 0.21 0.11 -0.10 0.16 -0.15 -0.02 0.04 0.24 21 1 0.05 0.22 -0.02 0.04 0.15 -0.02 0.03 0.04 0.29 22 6 -0.15 -0.08 0.10 -0.09 -0.00 -0.14 -0.06 0.01 -0.12 23 1 -0.16 -0.14 0.10 -0.04 0.13 -0.14 -0.14 0.08 -0.12 24 1 -0.15 -0.17 0.09 -0.11 -0.11 -0.08 -0.04 -0.04 -0.19 25 1 -0.25 -0.02 0.16 -0.19 -0.01 -0.26 -0.07 -0.00 -0.15 26 17 0.11 -0.08 -0.08 0.08 -0.00 0.12 -0.03 0.00 -0.04 4 5 6 AG AG AG Frequencies -- 129.4153 183.7787 255.6519 Red. masses -- 4.4138 2.8846 1.3058 Frc consts -- 0.0436 0.0574 0.0503 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 0.01 -0.01 -0.07 -0.01 0.00 -0.00 2 6 0.01 0.16 -0.02 0.02 -0.10 -0.04 -0.01 0.01 0.00 3 6 -0.01 -0.16 0.02 -0.02 0.10 0.04 0.01 -0.01 -0.00 4 6 -0.02 -0.08 0.02 -0.01 0.01 0.07 0.01 -0.00 0.00 5 6 -0.05 -0.07 -0.05 0.02 -0.03 0.18 0.02 0.03 -0.04 6 1 0.02 0.06 -0.05 -0.06 -0.21 0.19 -0.18 -0.06 -0.03 7 1 -0.14 -0.08 -0.18 0.11 -0.00 0.37 0.18 0.01 0.10 8 1 -0.07 -0.17 0.03 0.04 0.09 0.10 0.06 0.17 -0.23 9 6 -0.01 -0.02 0.02 0.01 -0.04 0.02 -0.02 -0.02 0.07 10 1 -0.01 -0.00 0.02 0.04 -0.02 0.03 -0.09 0.27 0.09 11 1 0.02 0.00 0.03 -0.04 -0.07 0.02 -0.10 -0.21 0.34 12 1 -0.05 -0.00 0.01 0.04 -0.06 -0.00 0.12 -0.17 -0.15 13 17 0.04 -0.06 0.17 0.01 0.01 0.10 0.04 -0.02 -0.01 14 1 -0.22 -0.33 0.07 0.16 0.23 -0.00 -0.00 -0.01 0.00 15 1 0.22 -0.32 -0.02 -0.16 0.22 0.13 0.01 -0.01 -0.01 16 1 0.22 0.33 -0.07 -0.16 -0.23 0.00 0.00 0.01 -0.00 17 1 -0.22 0.32 0.02 0.16 -0.22 -0.13 -0.01 0.01 0.01 18 6 0.01 0.02 -0.02 -0.01 0.04 -0.02 0.02 0.02 -0.07 19 1 0.01 0.00 -0.02 -0.04 0.02 -0.03 0.09 -0.27 -0.09 20 1 0.05 0.00 -0.01 -0.04 0.06 0.00 -0.12 0.17 0.15 21 1 -0.02 -0.00 -0.03 0.04 0.07 -0.02 0.10 0.21 -0.34 22 6 0.05 0.07 0.05 -0.02 0.03 -0.18 -0.02 -0.03 0.04 23 1 -0.02 -0.06 0.05 0.06 0.21 -0.19 0.18 0.06 0.03 24 1 0.07 0.17 -0.03 -0.04 -0.09 -0.10 -0.06 -0.17 0.23 25 1 0.14 0.08 0.18 -0.11 0.00 -0.37 -0.18 -0.01 -0.10 26 17 -0.04 0.06 -0.17 -0.01 -0.01 -0.10 -0.04 0.02 0.01 7 8 9 AU AG AG Frequencies -- 256.4857 266.7602 281.8240 Red. masses -- 1.0242 1.7063 1.3083 Frc consts -- 0.0397 0.0715 0.0612 IR Inten -- 0.1999 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.07 0.00 3 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.07 -0.00 4 6 -0.01 0.00 -0.00 0.02 0.01 0.02 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.00 0.06 0.05 0.00 0.01 -0.02 0.04 6 1 -0.22 -0.17 0.01 0.07 0.08 0.00 -0.22 -0.25 0.05 7 1 0.15 0.00 0.21 0.12 0.02 -0.02 0.20 0.00 0.32 8 1 0.04 0.14 -0.20 0.06 0.10 0.00 0.06 0.17 -0.18 9 6 -0.01 0.00 0.00 -0.02 -0.02 0.14 0.01 0.07 -0.03 10 1 -0.01 0.31 0.02 -0.14 -0.34 0.12 0.05 -0.01 -0.03 11 1 -0.10 -0.17 0.24 0.10 0.15 -0.04 0.08 0.15 -0.10 12 1 0.09 -0.14 -0.27 -0.06 0.11 0.48 -0.08 0.13 0.03 13 17 0.01 -0.00 0.00 0.04 -0.00 -0.01 -0.01 0.01 -0.01 14 1 0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.12 -0.17 0.06 15 1 -0.01 0.01 -0.00 0.03 -0.03 -0.01 0.12 -0.17 -0.06 16 1 0.00 0.01 -0.01 0.01 0.03 -0.02 0.12 0.17 -0.06 17 1 -0.01 0.01 -0.00 -0.03 0.03 0.01 -0.12 0.17 0.06 18 6 -0.01 0.00 0.00 0.02 0.02 -0.14 -0.01 -0.07 0.03 19 1 -0.01 0.31 0.02 0.14 0.34 -0.12 -0.05 0.01 0.03 20 1 0.09 -0.14 -0.27 0.06 -0.11 -0.48 0.08 -0.13 -0.03 21 1 -0.10 -0.17 0.24 -0.10 -0.15 0.04 -0.08 -0.15 0.10 22 6 -0.01 -0.01 0.00 -0.06 -0.05 -0.00 -0.01 0.02 -0.04 23 1 -0.22 -0.17 0.01 -0.07 -0.08 -0.00 0.22 0.25 -0.05 24 1 0.04 0.14 -0.20 -0.06 -0.10 -0.00 -0.06 -0.17 0.18 25 1 0.15 0.00 0.21 -0.12 -0.02 0.02 -0.20 -0.00 -0.32 26 17 0.01 -0.00 0.00 -0.04 0.00 0.01 0.01 -0.01 0.01 10 11 12 AU AU AU Frequencies -- 285.6818 303.0456 307.5793 Red. masses -- 1.1369 2.4642 3.0829 Frc consts -- 0.0547 0.1333 0.1718 IR Inten -- 0.6732 3.9247 3.9446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 -0.01 0.02 -0.04 0.02 0.04 2 6 0.01 -0.04 -0.01 0.04 -0.10 0.03 -0.11 -0.10 0.05 3 6 0.01 -0.04 -0.01 0.04 -0.10 0.03 -0.11 -0.10 0.05 4 6 0.01 -0.01 -0.01 0.04 -0.01 0.02 -0.04 0.02 0.04 5 6 0.01 -0.02 0.01 0.02 -0.06 0.09 0.11 0.15 0.01 6 1 -0.22 -0.23 0.02 0.17 -0.05 0.08 0.14 0.20 0.01 7 1 0.20 -0.01 0.27 -0.12 -0.02 0.03 0.29 0.05 -0.05 8 1 0.06 0.15 -0.21 -0.02 -0.17 0.24 0.10 0.34 0.03 9 6 0.01 0.04 -0.01 0.06 0.12 -0.03 -0.05 0.06 0.05 10 1 0.02 -0.19 -0.03 0.14 0.35 -0.02 -0.08 0.07 0.05 11 1 0.12 0.20 -0.19 0.10 0.09 0.09 -0.00 0.08 0.08 12 1 -0.11 0.17 0.19 -0.02 0.10 -0.25 -0.08 0.08 0.06 13 17 -0.01 0.01 0.01 -0.06 0.02 -0.04 0.03 -0.06 -0.06 14 1 -0.00 -0.06 0.01 0.01 -0.15 0.10 -0.17 -0.16 0.11 15 1 0.02 -0.06 -0.04 0.07 -0.14 -0.05 -0.07 -0.16 -0.07 16 1 -0.00 -0.06 0.01 0.01 -0.15 0.10 -0.17 -0.16 0.11 17 1 0.02 -0.06 -0.04 0.07 -0.14 -0.05 -0.07 -0.16 -0.07 18 6 0.01 0.04 -0.01 0.06 0.12 -0.03 -0.05 0.06 0.05 19 1 0.02 -0.19 -0.03 0.14 0.35 -0.02 -0.08 0.07 0.05 20 1 -0.11 0.17 0.19 -0.02 0.10 -0.25 -0.08 0.08 0.06 21 1 0.12 0.20 -0.19 0.10 0.09 0.09 -0.00 0.08 0.08 22 6 0.01 -0.02 0.01 0.02 -0.06 0.09 0.11 0.15 0.01 23 1 -0.22 -0.23 0.02 0.17 -0.05 0.08 0.14 0.20 0.01 24 1 0.06 0.15 -0.21 -0.02 -0.17 0.24 0.10 0.34 0.03 25 1 0.20 -0.01 0.27 -0.12 -0.02 0.03 0.29 0.05 -0.05 26 17 -0.01 0.01 0.01 -0.06 0.02 -0.04 0.03 -0.06 -0.06 13 14 15 AG AG AU Frequencies -- 315.6097 347.9063 367.2373 Red. masses -- 1.6592 3.5696 4.1020 Frc consts -- 0.0974 0.2546 0.3259 IR Inten -- 0.0000 0.0000 44.6395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.04 0.01 0.01 -0.03 0.01 0.01 2 6 -0.00 0.05 -0.02 -0.02 0.04 0.02 -0.06 -0.14 0.00 3 6 0.00 -0.05 0.02 0.02 -0.04 -0.02 -0.06 -0.14 0.00 4 6 0.01 0.01 0.03 0.04 -0.01 -0.01 -0.03 0.01 0.01 5 6 0.05 -0.00 0.11 -0.10 -0.13 0.02 -0.07 -0.04 0.07 6 1 0.30 0.07 0.10 -0.14 -0.22 0.02 -0.03 -0.13 0.07 7 1 -0.10 0.01 -0.04 -0.27 -0.02 0.12 -0.15 0.02 0.14 8 1 -0.01 -0.10 0.35 -0.09 -0.31 -0.01 -0.08 -0.10 0.12 9 6 0.01 0.06 0.06 0.03 -0.11 0.05 -0.04 -0.11 0.04 10 1 -0.02 0.28 0.07 -0.05 -0.16 0.05 -0.11 -0.19 0.04 11 1 0.01 -0.03 0.24 -0.04 -0.16 0.06 -0.13 -0.16 0.03 12 1 0.03 -0.01 -0.11 0.15 -0.16 0.12 0.08 -0.15 0.13 13 17 -0.01 0.01 -0.03 0.05 0.14 -0.02 0.09 0.13 -0.06 14 1 -0.10 -0.14 0.07 -0.07 -0.10 0.00 -0.15 -0.25 0.13 15 1 0.10 -0.14 -0.04 0.09 -0.10 -0.08 0.01 -0.24 -0.15 16 1 0.10 0.14 -0.07 0.07 0.10 -0.00 -0.15 -0.25 0.13 17 1 -0.10 0.14 0.04 -0.09 0.10 0.08 0.01 -0.24 -0.15 18 6 -0.01 -0.06 -0.06 -0.03 0.11 -0.05 -0.04 -0.11 0.04 19 1 0.02 -0.28 -0.07 0.05 0.16 -0.05 -0.11 -0.19 0.04 20 1 -0.03 0.01 0.11 -0.15 0.16 -0.12 0.08 -0.15 0.13 21 1 -0.01 0.03 -0.24 0.04 0.16 -0.06 -0.13 -0.16 0.03 22 6 -0.05 0.00 -0.11 0.10 0.13 -0.02 -0.07 -0.04 0.07 23 1 -0.30 -0.07 -0.10 0.14 0.22 -0.02 -0.03 -0.13 0.07 24 1 0.01 0.10 -0.35 0.09 0.31 0.01 -0.08 -0.10 0.12 25 1 0.10 -0.01 0.04 0.27 0.02 -0.12 -0.15 0.02 0.14 26 17 0.01 -0.01 0.03 -0.05 -0.14 0.02 0.09 0.13 -0.06 16 17 18 AG AU AU Frequencies -- 374.2007 430.0134 469.3083 Red. masses -- 3.0538 2.4688 3.1615 Frc consts -- 0.2519 0.2690 0.4103 IR Inten -- 0.0000 2.6590 22.6214 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 -0.04 0.02 0.03 0.12 -0.06 0.11 -0.03 2 6 0.04 0.04 -0.05 0.00 -0.02 0.13 0.18 -0.03 -0.05 3 6 -0.04 -0.04 0.05 0.00 -0.02 0.13 0.18 -0.03 -0.05 4 6 -0.12 0.07 0.04 0.02 0.03 0.12 -0.06 0.11 -0.03 5 6 -0.05 0.13 0.07 -0.10 0.06 -0.06 -0.05 0.10 0.09 6 1 0.00 0.14 0.07 -0.31 0.17 -0.04 0.05 -0.01 0.08 7 1 -0.01 0.10 0.04 -0.07 0.04 -0.07 -0.06 0.13 0.16 8 1 -0.07 0.20 0.12 -0.04 -0.01 -0.26 -0.08 0.15 0.18 9 6 -0.10 -0.09 -0.09 0.10 -0.03 -0.06 -0.08 -0.03 -0.08 10 1 0.02 -0.18 -0.09 0.31 -0.10 -0.06 -0.00 -0.09 -0.09 11 1 -0.27 -0.14 -0.21 -0.03 -0.04 -0.22 -0.22 -0.07 -0.17 12 1 0.01 -0.15 -0.08 0.10 -0.05 -0.11 0.01 -0.08 -0.08 13 17 0.06 0.00 -0.03 -0.01 -0.01 -0.03 0.00 -0.05 0.02 14 1 -0.14 -0.16 0.19 -0.03 -0.05 0.15 0.15 -0.14 0.17 15 1 0.10 -0.16 -0.02 0.02 -0.05 0.08 0.30 -0.12 -0.08 16 1 0.14 0.16 -0.19 -0.03 -0.05 0.15 0.15 -0.14 0.17 17 1 -0.10 0.16 0.02 0.02 -0.05 0.08 0.30 -0.12 -0.08 18 6 0.10 0.09 0.09 0.10 -0.03 -0.06 -0.08 -0.03 -0.08 19 1 -0.02 0.18 0.09 0.31 -0.10 -0.06 -0.00 -0.09 -0.09 20 1 -0.01 0.15 0.08 0.10 -0.05 -0.11 0.01 -0.08 -0.08 21 1 0.27 0.14 0.21 -0.03 -0.04 -0.22 -0.22 -0.07 -0.17 22 6 0.05 -0.13 -0.07 -0.10 0.06 -0.06 -0.05 0.10 0.09 23 1 -0.00 -0.14 -0.07 -0.31 0.17 -0.04 0.05 -0.01 0.08 24 1 0.07 -0.20 -0.12 -0.04 -0.01 -0.26 -0.08 0.15 0.18 25 1 0.01 -0.10 -0.04 -0.07 0.04 -0.07 -0.06 0.13 0.16 26 17 -0.06 -0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.05 0.02 19 20 21 AG AU AG Frequencies -- 493.7001 540.7119 543.0029 Red. masses -- 3.2431 2.9703 3.0951 Frc consts -- 0.4657 0.5117 0.5377 IR Inten -- 0.0000 141.0174 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 -0.09 0.12 0.17 -0.07 -0.05 -0.16 0.18 2 6 -0.01 -0.01 -0.05 -0.10 -0.00 -0.07 -0.04 -0.02 0.14 3 6 0.01 0.01 0.05 -0.10 -0.00 -0.07 0.04 0.02 -0.14 4 6 0.11 0.14 0.09 0.12 0.17 -0.07 0.05 0.16 -0.18 5 6 -0.09 0.08 0.01 -0.03 0.02 0.02 -0.01 0.01 0.03 6 1 -0.24 0.15 0.03 -0.06 -0.08 0.01 0.12 -0.23 0.01 7 1 -0.21 0.13 0.01 -0.20 0.14 0.12 -0.13 0.14 0.20 8 1 -0.04 -0.13 -0.15 -0.01 -0.15 -0.02 -0.03 -0.02 0.15 9 6 0.18 -0.02 0.04 0.11 -0.00 0.06 -0.06 -0.00 -0.01 10 1 0.27 -0.09 0.03 -0.06 -0.06 0.06 -0.28 -0.06 -0.01 11 1 0.03 -0.07 -0.07 0.04 -0.07 0.11 -0.11 -0.06 0.06 12 1 0.28 -0.07 0.04 0.29 -0.06 0.19 0.11 -0.05 0.13 13 17 -0.03 -0.05 -0.00 -0.03 -0.05 0.02 -0.02 -0.04 0.03 14 1 -0.04 -0.07 0.16 -0.23 -0.11 -0.01 -0.04 -0.05 -0.09 15 1 0.07 -0.07 -0.07 -0.01 -0.12 -0.28 0.03 -0.04 -0.31 16 1 0.04 0.07 -0.16 -0.23 -0.11 -0.01 0.04 0.05 0.09 17 1 -0.07 0.07 0.07 -0.01 -0.12 -0.28 -0.03 0.04 0.31 18 6 -0.18 0.02 -0.04 0.11 -0.00 0.06 0.06 0.00 0.01 19 1 -0.27 0.09 -0.03 -0.06 -0.06 0.06 0.28 0.06 0.01 20 1 -0.28 0.07 -0.04 0.29 -0.06 0.19 -0.11 0.05 -0.13 21 1 -0.03 0.07 0.07 0.04 -0.07 0.11 0.11 0.06 -0.06 22 6 0.09 -0.08 -0.01 -0.03 0.02 0.02 0.01 -0.01 -0.03 23 1 0.24 -0.15 -0.03 -0.06 -0.08 0.01 -0.12 0.23 -0.01 24 1 0.04 0.13 0.15 -0.01 -0.15 -0.02 0.03 0.02 -0.15 25 1 0.21 -0.13 -0.01 -0.20 0.14 0.12 0.13 -0.14 -0.20 26 17 0.03 0.05 0.00 -0.03 -0.05 0.02 0.02 0.04 -0.03 22 23 24 AU AU AG Frequencies -- 769.8361 819.4507 848.0162 Red. masses -- 1.3697 2.8835 2.9507 Frc consts -- 0.4783 1.1408 1.2502 IR Inten -- 4.0512 71.7401 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.06 0.13 -0.06 0.04 0.13 0.01 2 6 0.00 0.09 0.03 -0.01 -0.05 0.17 -0.07 0.04 0.15 3 6 0.00 0.09 0.03 -0.01 -0.05 0.17 0.07 -0.04 -0.15 4 6 0.00 0.01 0.01 0.06 0.13 -0.06 -0.04 -0.13 -0.01 5 6 0.04 -0.06 -0.03 0.08 -0.07 -0.07 -0.11 0.12 0.06 6 1 0.00 -0.01 -0.02 0.10 -0.23 -0.08 -0.04 0.09 0.05 7 1 0.05 -0.08 -0.07 -0.06 0.04 0.06 -0.02 0.09 0.09 8 1 0.05 -0.06 -0.07 0.08 -0.20 -0.04 -0.15 0.28 0.17 9 6 -0.04 0.00 -0.01 -0.11 0.03 -0.06 0.08 -0.03 0.03 10 1 -0.03 0.02 -0.01 -0.24 -0.05 -0.06 0.18 0.04 0.04 11 1 -0.04 0.00 -0.01 -0.21 -0.04 -0.05 0.21 0.05 0.04 12 1 -0.05 0.00 -0.03 0.06 -0.03 0.05 -0.09 0.03 -0.05 13 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.40 -0.22 0.14 0.22 0.11 0.16 0.05 0.03 -0.39 15 1 0.41 -0.21 -0.08 -0.23 0.10 0.15 -0.05 0.06 -0.07 16 1 -0.40 -0.22 0.14 0.22 0.11 0.16 -0.05 -0.03 0.39 17 1 0.41 -0.21 -0.08 -0.23 0.10 0.15 0.05 -0.06 0.07 18 6 -0.04 0.00 -0.01 -0.11 0.03 -0.06 -0.08 0.03 -0.03 19 1 -0.03 0.02 -0.01 -0.24 -0.05 -0.06 -0.18 -0.04 -0.04 20 1 -0.05 0.00 -0.03 0.06 -0.03 0.05 0.09 -0.03 0.05 21 1 -0.04 0.00 -0.01 -0.21 -0.04 -0.05 -0.21 -0.05 -0.04 22 6 0.04 -0.06 -0.03 0.08 -0.07 -0.07 0.11 -0.12 -0.06 23 1 0.00 -0.01 -0.02 0.10 -0.23 -0.08 0.04 -0.09 -0.05 24 1 0.05 -0.06 -0.07 0.08 -0.20 -0.04 0.15 -0.28 -0.17 25 1 0.05 -0.08 -0.07 -0.06 0.04 0.06 0.02 -0.09 -0.09 26 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 26 27 AG AU AG Frequencies -- 923.2913 953.4818 957.0361 Red. masses -- 1.9723 1.5008 1.4648 Frc consts -- 0.9906 0.8039 0.7905 IR Inten -- 0.0000 1.3932 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.09 -0.07 0.02 -0.03 0.07 -0.02 -0.00 2 6 0.10 0.07 -0.09 -0.00 0.00 0.02 -0.01 -0.03 0.03 3 6 -0.10 -0.07 0.09 -0.00 0.00 0.02 0.01 0.03 -0.03 4 6 -0.04 -0.01 -0.09 -0.07 0.02 -0.03 -0.07 0.02 0.00 5 6 -0.03 0.03 -0.03 -0.04 -0.06 -0.04 -0.04 -0.07 -0.02 6 1 0.14 -0.19 -0.05 0.23 -0.10 -0.06 0.19 -0.01 -0.04 7 1 -0.03 0.09 0.13 0.23 -0.17 -0.04 0.26 -0.23 -0.10 8 1 -0.09 0.11 0.16 -0.11 0.30 0.17 -0.08 0.28 0.12 9 6 0.09 0.02 -0.02 0.07 0.06 0.03 0.05 0.05 0.04 10 1 -0.22 -0.04 -0.02 0.09 -0.12 0.02 0.19 -0.12 0.03 11 1 0.12 -0.05 0.15 -0.18 -0.08 -0.05 -0.23 -0.06 -0.11 12 1 0.25 -0.01 0.18 0.33 -0.07 0.09 0.27 -0.08 0.03 13 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.04 0.07 -0.03 0.01 -0.00 0.06 -0.04 -0.03 0.03 15 1 -0.13 0.05 0.34 0.03 -0.00 0.06 0.03 -0.02 -0.10 16 1 -0.04 -0.07 0.03 0.01 -0.00 0.06 0.04 0.03 -0.03 17 1 0.13 -0.05 -0.34 0.03 -0.00 0.06 -0.03 0.02 0.10 18 6 -0.09 -0.02 0.02 0.07 0.06 0.03 -0.05 -0.05 -0.04 19 1 0.22 0.04 0.02 0.09 -0.12 0.02 -0.19 0.12 -0.03 20 1 -0.25 0.01 -0.18 0.33 -0.07 0.09 -0.27 0.08 -0.03 21 1 -0.12 0.05 -0.15 -0.18 -0.08 -0.05 0.23 0.06 0.11 22 6 0.03 -0.03 0.03 -0.04 -0.06 -0.04 0.04 0.07 0.02 23 1 -0.14 0.19 0.05 0.23 -0.10 -0.06 -0.19 0.01 0.04 24 1 0.09 -0.11 -0.16 -0.11 0.30 0.17 0.08 -0.28 -0.12 25 1 0.03 -0.09 -0.13 0.23 -0.17 -0.04 -0.26 0.23 0.10 26 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 29 30 AU AG AU Frequencies -- 969.5314 1007.6580 1035.8907 Red. masses -- 1.7897 1.5282 1.2668 Frc consts -- 0.9912 0.9143 0.8009 IR Inten -- 14.7836 0.0000 0.1468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.09 0.02 0.02 0.02 -0.00 0.00 0.00 2 6 0.00 -0.01 -0.09 0.09 -0.08 0.03 -0.01 0.01 0.00 3 6 0.00 -0.01 -0.09 -0.09 0.08 -0.03 -0.01 0.01 0.00 4 6 0.01 0.07 0.09 -0.02 -0.02 -0.02 -0.00 0.00 0.00 5 6 0.04 -0.07 0.02 -0.02 -0.02 0.06 0.01 0.03 -0.07 6 1 -0.08 0.18 0.04 -0.13 0.27 0.07 0.17 -0.31 -0.08 7 1 0.10 -0.17 -0.17 0.09 -0.15 -0.17 -0.10 0.17 0.19 8 1 0.09 -0.09 -0.15 0.02 0.06 -0.11 -0.04 -0.03 0.14 9 6 -0.06 0.03 0.04 0.04 -0.02 -0.04 -0.02 -0.02 0.07 10 1 0.26 -0.07 0.03 -0.28 0.05 -0.03 0.38 0.03 0.07 11 1 -0.31 -0.01 -0.21 0.24 -0.01 0.19 -0.05 0.06 -0.16 12 1 0.01 -0.05 -0.10 0.03 0.04 0.12 -0.19 -0.00 -0.18 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.11 0.03 -0.03 -0.19 -0.06 0.14 -0.06 -0.01 -0.06 15 1 -0.16 0.04 -0.23 0.02 -0.06 -0.22 -0.00 -0.00 -0.01 16 1 0.11 0.03 -0.03 0.19 0.06 -0.14 -0.06 -0.01 -0.06 17 1 -0.16 0.04 -0.23 -0.02 0.06 0.22 -0.00 -0.00 -0.01 18 6 -0.06 0.03 0.04 -0.04 0.02 0.04 -0.02 -0.02 0.07 19 1 0.26 -0.07 0.03 0.28 -0.05 0.03 0.38 0.03 0.07 20 1 0.01 -0.05 -0.10 -0.03 -0.04 -0.12 -0.19 -0.00 -0.18 21 1 -0.31 -0.01 -0.21 -0.24 0.01 -0.19 -0.05 0.06 -0.16 22 6 0.04 -0.07 0.02 0.02 0.02 -0.06 0.01 0.03 -0.07 23 1 -0.08 0.18 0.04 0.13 -0.27 -0.07 0.17 -0.31 -0.08 24 1 0.09 -0.09 -0.15 -0.02 -0.06 0.11 -0.04 -0.03 0.14 25 1 0.10 -0.17 -0.17 -0.09 0.15 0.17 -0.10 0.17 0.19 26 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 32 33 AG AG AU Frequencies -- 1060.0722 1087.8470 1117.8274 Red. masses -- 1.5184 2.4399 1.4453 Frc consts -- 1.0053 1.7012 1.0640 IR Inten -- 0.0000 0.0000 111.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.02 -0.01 -0.03 -0.01 -0.08 0.04 2 6 -0.02 0.08 0.03 0.22 0.04 0.09 -0.00 -0.01 -0.02 3 6 0.02 -0.08 -0.03 -0.22 -0.04 -0.09 -0.00 -0.01 -0.02 4 6 0.04 -0.01 0.03 -0.02 0.01 0.03 -0.01 -0.08 0.04 5 6 0.00 -0.01 0.06 0.05 0.00 -0.01 0.05 0.05 -0.00 6 1 -0.17 0.25 0.08 -0.07 -0.05 -0.00 -0.08 -0.08 0.00 7 1 0.04 -0.09 -0.12 -0.11 0.09 0.04 -0.18 0.18 0.10 8 1 0.05 -0.03 -0.13 0.07 -0.19 -0.07 0.06 -0.21 -0.03 9 6 -0.03 0.07 -0.05 -0.01 0.02 0.06 -0.01 0.09 -0.01 10 1 -0.22 -0.12 -0.05 0.24 -0.03 0.06 -0.06 -0.16 -0.02 11 1 -0.24 -0.09 0.00 -0.15 0.01 -0.12 -0.30 -0.10 -0.04 12 1 0.27 -0.05 0.13 -0.00 -0.03 -0.08 0.31 -0.06 0.09 13 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.13 0.06 -0.23 -0.23 0.02 -0.26 -0.10 -0.01 -0.21 15 1 -0.10 0.06 0.15 -0.34 0.04 -0.12 0.12 -0.01 0.21 16 1 -0.13 -0.06 0.23 0.23 -0.02 0.26 -0.10 -0.01 -0.21 17 1 0.10 -0.06 -0.15 0.34 -0.04 0.12 0.12 -0.01 0.21 18 6 0.03 -0.07 0.05 0.01 -0.02 -0.06 -0.01 0.09 -0.01 19 1 0.22 0.12 0.05 -0.24 0.03 -0.06 -0.06 -0.16 -0.02 20 1 -0.27 0.05 -0.13 0.00 0.03 0.08 0.31 -0.06 0.09 21 1 0.24 0.09 -0.00 0.15 -0.01 0.12 -0.30 -0.10 -0.04 22 6 -0.00 0.01 -0.06 -0.05 -0.00 0.01 0.05 0.05 -0.00 23 1 0.17 -0.25 -0.08 0.07 0.05 0.00 -0.08 -0.08 0.00 24 1 -0.05 0.03 0.13 -0.07 0.19 0.07 0.06 -0.21 -0.03 25 1 -0.04 0.09 0.12 0.11 -0.09 -0.04 -0.18 0.18 0.10 26 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 34 35 36 AG AU AG Frequencies -- 1162.1948 1174.3468 1227.4116 Red. masses -- 1.9393 2.2545 2.6922 Frc consts -- 1.5433 1.8318 2.3897 IR Inten -- 0.0000 33.8200 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 -0.03 0.19 -0.05 -0.01 0.19 -0.08 0.10 2 6 -0.04 -0.09 0.03 0.01 -0.01 0.04 -0.06 0.06 0.03 3 6 0.04 0.09 -0.03 0.01 -0.01 0.04 0.06 -0.06 -0.03 4 6 -0.08 -0.11 0.03 0.19 -0.05 -0.01 -0.19 0.08 -0.10 5 6 0.06 0.05 -0.03 -0.09 0.01 0.02 0.08 -0.02 0.05 6 1 -0.08 -0.16 -0.02 0.13 0.11 0.01 -0.21 0.10 0.07 7 1 -0.21 0.22 0.13 0.15 -0.09 0.01 -0.10 -0.03 -0.17 8 1 0.06 -0.25 0.00 -0.13 0.31 0.12 0.16 -0.24 -0.24 9 6 0.02 0.07 -0.02 -0.07 0.02 -0.01 0.06 -0.02 0.04 10 1 -0.08 -0.14 -0.03 -0.04 -0.04 -0.02 0.21 0.05 0.05 11 1 -0.17 -0.09 0.04 -0.19 -0.01 -0.11 0.15 0.05 0.01 12 1 0.30 -0.04 0.12 -0.04 -0.03 -0.07 0.01 -0.01 -0.01 13 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.12 -0.07 0.09 -0.20 0.01 -0.40 0.26 0.02 0.11 15 1 0.21 -0.05 -0.08 -0.00 -0.02 -0.01 -0.01 0.05 0.16 16 1 0.12 0.07 -0.09 -0.20 0.01 -0.40 -0.26 -0.02 -0.11 17 1 -0.21 0.05 0.08 -0.00 -0.02 -0.01 0.01 -0.05 -0.16 18 6 -0.02 -0.07 0.02 -0.07 0.02 -0.01 -0.06 0.02 -0.04 19 1 0.08 0.14 0.03 -0.04 -0.04 -0.02 -0.21 -0.05 -0.05 20 1 -0.30 0.04 -0.12 -0.04 -0.03 -0.07 -0.01 0.01 0.01 21 1 0.17 0.09 -0.04 -0.19 -0.01 -0.11 -0.15 -0.05 -0.01 22 6 -0.06 -0.05 0.03 -0.09 0.01 0.02 -0.08 0.02 -0.05 23 1 0.08 0.16 0.02 0.13 0.11 0.01 0.21 -0.10 -0.07 24 1 -0.06 0.25 -0.00 -0.13 0.31 0.12 -0.16 0.24 0.24 25 1 0.21 -0.22 -0.13 0.15 -0.09 0.01 0.10 0.03 0.17 26 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 38 39 AU AG AU Frequencies -- 1240.2433 1270.7599 1286.0614 Red. masses -- 1.5760 2.7546 1.9252 Frc consts -- 1.4283 2.6208 1.8761 IR Inten -- 86.8437 0.0000 53.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.12 -0.09 0.09 0.20 -0.01 0.11 0.13 2 6 -0.03 -0.04 0.01 0.04 -0.05 -0.07 -0.01 -0.04 -0.07 3 6 -0.03 -0.04 0.01 -0.04 0.05 0.07 -0.01 -0.04 -0.07 4 6 -0.01 0.04 -0.12 0.09 -0.09 -0.20 -0.01 0.11 0.13 5 6 0.01 -0.01 0.06 -0.01 0.02 0.07 -0.01 -0.03 -0.04 6 1 -0.11 0.18 0.06 -0.15 0.23 0.08 0.16 -0.10 -0.05 7 1 -0.02 -0.06 -0.13 -0.08 0.00 -0.08 0.11 -0.05 0.04 8 1 0.07 -0.01 -0.15 0.02 0.08 -0.09 -0.03 0.00 0.04 9 6 -0.00 -0.01 0.06 -0.03 0.04 0.08 0.01 -0.04 -0.04 10 1 0.22 0.03 0.05 0.26 -0.10 0.06 -0.14 0.12 -0.03 11 1 -0.01 0.06 -0.11 -0.22 0.05 -0.21 0.14 -0.01 0.09 12 1 -0.04 -0.03 -0.10 0.04 -0.09 -0.20 -0.10 0.07 0.11 13 17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.02 0.01 -0.11 -0.13 -0.01 0.08 -0.05 0.02 -0.30 15 1 0.20 -0.00 0.50 0.19 -0.06 0.16 0.17 0.01 0.44 16 1 -0.02 0.01 -0.11 0.13 0.01 -0.08 -0.05 0.02 -0.30 17 1 0.20 -0.00 0.50 -0.19 0.06 -0.16 0.17 0.01 0.44 18 6 -0.00 -0.01 0.06 0.03 -0.04 -0.08 0.01 -0.04 -0.04 19 1 0.22 0.03 0.05 -0.26 0.10 -0.06 -0.14 0.12 -0.03 20 1 -0.04 -0.03 -0.10 -0.04 0.09 0.20 -0.10 0.07 0.11 21 1 -0.01 0.06 -0.11 0.22 -0.05 0.21 0.14 -0.01 0.09 22 6 0.01 -0.01 0.06 0.01 -0.02 -0.07 -0.01 -0.03 -0.04 23 1 -0.11 0.18 0.06 0.15 -0.23 -0.08 0.16 -0.10 -0.05 24 1 0.07 -0.01 -0.15 -0.02 -0.08 0.09 -0.03 0.00 0.04 25 1 -0.02 -0.06 -0.13 0.08 -0.00 0.08 0.11 -0.05 0.04 26 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 41 42 AU AG AG Frequencies -- 1351.7930 1360.4909 1428.1449 Red. masses -- 1.4584 1.1541 1.3403 Frc consts -- 1.5702 1.2586 1.6107 IR Inten -- 9.4752 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.01 -0.05 -0.02 -0.03 0.02 -0.01 2 6 -0.07 0.02 -0.07 0.01 -0.04 0.04 0.03 0.00 0.05 3 6 -0.07 0.02 -0.07 -0.01 0.04 -0.04 -0.03 -0.00 -0.05 4 6 0.08 -0.04 0.02 -0.01 0.05 0.02 0.03 -0.02 0.01 5 6 -0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.04 0.04 0.01 6 1 -0.03 0.06 -0.02 0.01 0.01 -0.01 0.14 -0.14 -0.00 7 1 -0.01 0.05 0.11 0.03 -0.02 -0.00 0.18 -0.09 -0.07 8 1 -0.06 0.09 0.12 0.01 -0.00 -0.01 0.00 -0.18 -0.08 9 6 -0.02 0.01 0.00 -0.00 -0.02 -0.01 -0.08 0.00 -0.02 10 1 -0.01 -0.03 -0.00 0.01 0.08 0.00 0.29 0.00 -0.02 11 1 -0.06 -0.01 -0.02 0.04 0.01 -0.01 0.23 0.12 0.14 12 1 -0.02 -0.01 -0.03 -0.02 0.01 0.05 0.26 -0.13 0.13 13 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.26 0.00 0.52 -0.25 -0.01 -0.29 0.14 -0.00 0.24 15 1 0.17 -0.02 0.25 0.36 -0.02 0.45 0.05 0.00 0.12 16 1 0.26 0.00 0.52 0.25 0.01 0.29 -0.14 0.00 -0.24 17 1 0.17 -0.02 0.25 -0.36 0.02 -0.45 -0.05 -0.00 -0.12 18 6 -0.02 0.01 0.00 0.00 0.02 0.01 0.08 -0.00 0.02 19 1 -0.01 -0.03 -0.00 -0.01 -0.08 -0.00 -0.29 -0.00 0.02 20 1 -0.02 -0.01 -0.03 0.02 -0.01 -0.05 -0.26 0.13 -0.13 21 1 -0.06 -0.01 -0.02 -0.04 -0.01 0.01 -0.23 -0.12 -0.14 22 6 -0.01 -0.00 -0.02 -0.00 0.01 0.00 0.04 -0.04 -0.01 23 1 -0.03 0.06 -0.02 -0.01 -0.01 0.01 -0.14 0.14 0.00 24 1 -0.06 0.09 0.12 -0.01 0.00 0.01 -0.00 0.18 0.08 25 1 -0.01 0.05 0.11 -0.03 0.02 0.00 -0.18 0.09 0.07 26 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 43 44 45 AU AG AU Frequencies -- 1429.8893 1430.5253 1445.6883 Red. masses -- 1.2582 1.3247 1.2208 Frc consts -- 1.5157 1.5972 1.5033 IR Inten -- 23.7661 0.0000 12.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.02 0.01 -0.02 -0.01 0.01 0.01 2 6 -0.01 0.00 -0.00 0.04 0.01 0.09 0.01 -0.00 0.00 3 6 -0.01 0.00 -0.00 -0.04 -0.01 -0.09 0.01 -0.00 0.00 4 6 0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.01 0.01 0.01 5 6 -0.04 0.05 0.02 0.02 -0.05 -0.03 0.03 -0.06 -0.03 6 1 0.12 -0.21 0.00 -0.06 0.25 -0.01 -0.10 0.27 -0.01 7 1 0.22 -0.12 -0.14 -0.18 0.14 0.23 -0.22 0.14 0.20 8 1 0.01 -0.23 -0.09 -0.03 0.23 0.11 -0.02 0.25 0.10 9 6 -0.08 0.00 -0.02 0.00 0.00 0.00 -0.06 -0.01 -0.02 10 1 0.29 0.01 -0.02 -0.03 -0.02 -0.00 0.25 0.06 -0.02 11 1 0.24 0.12 0.13 -0.05 -0.03 -0.00 0.20 0.10 0.11 12 1 0.27 -0.13 0.13 -0.05 0.02 -0.02 0.22 -0.09 0.16 13 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.04 0.01 0.06 0.20 -0.03 0.38 -0.06 -0.03 -0.05 15 1 0.03 -0.02 0.00 0.06 0.03 0.22 -0.05 0.03 -0.01 16 1 0.04 0.01 0.06 -0.20 0.03 -0.38 -0.06 -0.03 -0.05 17 1 0.03 -0.02 0.00 -0.06 -0.03 -0.22 -0.05 0.03 -0.01 18 6 -0.08 0.00 -0.02 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 19 1 0.29 0.01 -0.02 0.03 0.02 0.00 0.25 0.06 -0.02 20 1 0.27 -0.13 0.13 0.05 -0.02 0.02 0.22 -0.09 0.16 21 1 0.24 0.12 0.13 0.05 0.03 0.00 0.20 0.10 0.11 22 6 -0.04 0.05 0.02 -0.02 0.05 0.03 0.03 -0.06 -0.03 23 1 0.12 -0.21 0.00 0.06 -0.25 0.01 -0.10 0.27 -0.01 24 1 0.01 -0.23 -0.09 0.03 -0.23 -0.11 -0.02 0.25 0.10 25 1 0.22 -0.12 -0.14 0.18 -0.14 -0.23 -0.22 0.14 0.20 26 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 AG AG AU Frequencies -- 1448.1723 1491.2643 1498.8716 Red. masses -- 1.2590 1.0799 1.0531 Frc consts -- 1.5557 1.4149 1.3939 IR Inten -- 0.0000 0.0000 2.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 2 6 -0.03 -0.00 -0.05 0.05 0.00 -0.01 -0.02 0.00 0.01 3 6 0.03 0.00 0.05 -0.05 -0.00 0.01 -0.02 0.00 0.01 4 6 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 5 6 0.03 -0.05 -0.02 0.02 -0.00 0.01 0.02 0.00 0.02 6 1 -0.12 0.21 -0.00 -0.09 -0.12 0.01 -0.05 -0.22 0.01 7 1 -0.18 0.11 0.14 -0.12 -0.00 -0.15 -0.22 -0.00 -0.26 8 1 -0.01 0.20 0.10 -0.00 0.13 0.04 0.02 0.23 -0.05 9 6 -0.06 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 10 1 0.26 0.07 -0.02 0.11 0.06 -0.01 0.19 0.11 -0.01 11 1 0.22 0.11 0.10 -0.07 -0.08 0.06 -0.15 -0.17 0.12 12 1 0.24 -0.11 0.16 -0.05 0.07 0.14 -0.12 0.15 0.27 13 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.13 -0.01 -0.18 0.31 0.27 -0.12 0.11 0.10 -0.03 15 1 -0.09 0.01 -0.13 0.29 -0.26 -0.15 0.10 -0.10 -0.06 16 1 0.13 0.01 0.18 -0.31 -0.27 0.12 0.11 0.10 -0.03 17 1 0.09 -0.01 0.13 -0.29 0.26 0.15 0.10 -0.10 -0.06 18 6 0.06 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 19 1 -0.26 -0.07 0.02 -0.11 -0.06 0.01 0.19 0.11 -0.01 20 1 -0.24 0.11 -0.16 0.05 -0.07 -0.14 -0.12 0.15 0.27 21 1 -0.22 -0.11 -0.10 0.07 0.08 -0.06 -0.15 -0.17 0.12 22 6 -0.03 0.05 0.02 -0.02 0.00 -0.01 0.02 0.00 0.02 23 1 0.12 -0.21 0.00 0.09 0.12 -0.01 -0.05 -0.22 0.01 24 1 0.01 -0.20 -0.10 0.00 -0.13 -0.04 0.02 0.23 -0.05 25 1 0.18 -0.11 -0.14 0.12 0.00 0.15 -0.22 -0.00 -0.26 26 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 49 50 51 AG AU AG Frequencies -- 1502.9568 1509.0843 1510.8019 Red. masses -- 1.0538 1.0451 1.0491 Frc consts -- 1.4026 1.4023 1.4109 IR Inten -- 0.0000 5.2151 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 2 6 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 3 6 0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 4 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 5 6 0.00 -0.00 0.03 0.02 0.01 -0.01 0.02 0.01 -0.00 6 1 0.09 -0.18 0.01 -0.27 -0.11 0.01 -0.25 -0.16 0.01 7 1 -0.22 0.01 -0.20 0.04 -0.05 -0.14 0.00 -0.05 -0.18 8 1 0.04 0.21 -0.17 -0.05 -0.00 0.25 -0.05 0.04 0.21 9 6 0.00 0.00 -0.03 -0.00 -0.03 0.01 -0.00 -0.03 0.01 10 1 0.18 0.04 -0.02 -0.14 0.35 0.03 -0.10 0.37 0.03 11 1 -0.14 -0.18 0.15 -0.00 0.15 -0.34 -0.04 0.11 -0.32 12 1 -0.13 0.15 0.22 0.16 -0.08 0.10 0.13 -0.04 0.15 13 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.15 -0.14 0.09 -0.00 0.00 -0.02 -0.02 -0.06 0.10 15 1 -0.15 0.14 0.09 0.00 -0.00 -0.01 -0.07 0.06 0.04 16 1 0.15 0.14 -0.09 -0.00 0.00 -0.02 0.02 0.06 -0.10 17 1 0.15 -0.14 -0.09 0.00 -0.00 -0.01 0.07 -0.06 -0.04 18 6 -0.00 -0.00 0.03 -0.00 -0.03 0.01 0.00 0.03 -0.01 19 1 -0.18 -0.04 0.02 -0.14 0.35 0.03 0.10 -0.37 -0.03 20 1 0.13 -0.15 -0.22 0.16 -0.08 0.10 -0.13 0.04 -0.15 21 1 0.14 0.18 -0.15 -0.00 0.15 -0.34 0.04 -0.11 0.32 22 6 -0.00 0.00 -0.03 0.02 0.01 -0.01 -0.02 -0.01 0.00 23 1 -0.09 0.18 -0.01 -0.27 -0.11 0.01 0.25 0.16 -0.01 24 1 -0.04 -0.21 0.17 -0.05 -0.00 0.25 0.05 -0.04 -0.21 25 1 0.22 -0.01 0.20 0.04 -0.05 -0.14 -0.00 0.05 0.18 26 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 54 AU AG AU Frequencies -- 1512.8227 1514.0940 1514.2938 Red. masses -- 1.0777 1.0554 1.0639 Frc consts -- 1.4532 1.4255 1.4374 IR Inten -- 5.7062 0.0000 15.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.01 0.01 0.03 0.00 -0.01 -0.02 2 6 -0.04 -0.00 0.03 -0.00 0.00 -0.01 0.03 0.00 -0.01 3 6 -0.04 -0.00 0.03 0.00 -0.00 0.01 0.03 0.00 -0.01 4 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 5 6 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.01 -0.00 6 1 0.00 0.21 -0.01 0.06 0.23 -0.01 0.08 0.14 -0.00 7 1 0.17 0.01 0.23 0.21 0.00 0.25 0.14 -0.00 0.15 8 1 -0.02 -0.19 0.07 -0.01 -0.24 0.02 0.00 -0.16 -0.03 9 6 0.01 -0.01 -0.00 0.01 -0.02 -0.02 0.01 -0.02 -0.02 10 1 0.05 0.09 0.00 0.15 0.25 0.00 0.13 0.25 0.00 11 1 -0.06 -0.04 -0.01 -0.20 -0.14 -0.02 -0.20 -0.14 -0.03 12 1 -0.03 0.05 0.10 -0.09 0.15 0.32 -0.09 0.15 0.31 13 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.25 0.25 -0.16 0.01 0.01 -0.00 -0.16 -0.17 0.12 15 1 0.25 -0.24 -0.17 -0.01 -0.01 -0.04 -0.18 0.16 0.09 16 1 0.25 0.25 -0.16 -0.01 -0.01 0.00 -0.16 -0.17 0.12 17 1 0.25 -0.24 -0.17 0.01 0.01 0.04 -0.18 0.16 0.09 18 6 0.01 -0.01 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 19 1 0.05 0.09 0.00 -0.15 -0.25 -0.00 0.13 0.25 0.00 20 1 -0.03 0.05 0.10 0.09 -0.15 -0.32 -0.09 0.15 0.31 21 1 -0.06 -0.04 -0.01 0.20 0.14 0.02 -0.20 -0.14 -0.03 22 6 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.02 0.01 -0.00 23 1 0.00 0.21 -0.01 -0.06 -0.23 0.01 0.08 0.14 -0.00 24 1 -0.02 -0.19 0.07 0.01 0.24 -0.02 0.00 -0.16 -0.03 25 1 0.17 0.01 0.23 -0.21 -0.00 -0.25 0.14 -0.00 0.15 26 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 56 57 AG AU AG Frequencies -- 1530.2399 1531.7010 3049.0865 Red. masses -- 1.0483 1.0509 1.0594 Frc consts -- 1.4463 1.4527 5.8027 IR Inten -- 0.0000 18.3390 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.04 0.02 -0.02 3 6 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 -0.02 0.02 4 6 0.01 0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 5 6 0.02 0.01 -0.02 0.02 0.01 -0.02 -0.00 0.01 0.00 6 1 -0.36 -0.04 0.01 -0.37 -0.02 0.01 -0.01 0.00 -0.07 7 1 0.16 -0.08 -0.08 0.17 -0.08 -0.06 -0.04 -0.10 0.04 8 1 -0.08 -0.09 0.37 -0.08 -0.10 0.38 0.07 0.00 0.02 9 6 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 10 1 0.14 -0.22 -0.02 0.13 -0.21 -0.02 0.00 0.01 -0.09 11 1 -0.01 -0.12 0.25 -0.00 -0.11 0.24 -0.04 0.07 0.04 12 1 -0.13 0.07 -0.03 -0.12 0.06 -0.04 -0.07 -0.12 0.04 13 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.06 -0.05 0.03 -0.06 -0.04 -0.03 0.15 -0.25 -0.09 15 1 -0.04 0.05 0.06 -0.04 0.04 0.04 0.29 0.48 -0.16 16 1 0.06 0.05 -0.03 -0.06 -0.04 -0.03 -0.15 0.25 0.09 17 1 0.04 -0.05 -0.06 -0.04 0.04 0.04 -0.29 -0.48 0.16 18 6 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 19 1 -0.14 0.22 0.02 0.13 -0.21 -0.02 -0.00 -0.01 0.09 20 1 0.13 -0.07 0.03 -0.12 0.06 -0.04 0.07 0.12 -0.04 21 1 0.01 0.12 -0.25 -0.00 -0.11 0.24 0.04 -0.07 -0.04 22 6 -0.02 -0.01 0.02 0.02 0.01 -0.02 0.00 -0.01 -0.00 23 1 0.36 0.04 -0.01 -0.37 -0.02 0.01 0.01 -0.00 0.07 24 1 0.08 0.09 -0.37 -0.08 -0.10 0.38 -0.07 -0.00 -0.02 25 1 -0.16 0.08 0.08 0.17 -0.08 -0.06 0.04 0.10 -0.04 26 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 58 59 60 AU AG AU Frequencies -- 3053.9398 3054.6103 3056.9924 Red. masses -- 1.0414 1.0383 1.0520 Frc consts -- 5.7225 5.7080 5.7922 IR Inten -- 10.7741 0.0000 38.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.02 3 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 6 1 -0.01 0.01 -0.13 -0.02 0.01 -0.21 -0.02 0.01 -0.23 7 1 -0.08 -0.18 0.07 -0.13 -0.30 0.11 -0.15 -0.33 0.13 8 1 0.11 0.01 0.03 0.17 0.01 0.05 0.18 0.01 0.05 9 6 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.02 0.27 -0.00 -0.02 0.26 0.00 -0.00 0.02 11 1 0.14 -0.23 -0.11 0.13 -0.21 -0.10 0.00 -0.01 -0.00 12 1 0.20 0.37 -0.12 0.18 0.34 -0.11 0.01 0.01 -0.00 13 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.12 0.04 0.02 -0.04 -0.01 0.12 -0.20 -0.07 15 1 -0.12 -0.20 0.07 0.02 0.04 -0.01 0.23 0.37 -0.12 16 1 -0.07 0.12 0.04 -0.02 0.04 0.01 0.12 -0.20 -0.07 17 1 -0.12 -0.20 0.07 -0.02 -0.04 0.01 0.23 0.37 -0.12 18 6 -0.03 -0.01 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.02 0.27 0.00 0.02 -0.26 0.00 -0.00 0.02 20 1 0.20 0.37 -0.12 -0.18 -0.34 0.11 0.01 0.01 -0.00 21 1 0.14 -0.23 -0.11 -0.13 0.21 0.10 0.00 -0.01 -0.00 22 6 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 23 1 -0.01 0.01 -0.13 0.02 -0.01 0.21 -0.02 0.01 -0.23 24 1 0.11 0.01 0.03 -0.17 -0.01 -0.05 0.18 0.01 0.05 25 1 -0.08 -0.18 0.07 0.13 0.30 -0.11 -0.15 -0.33 0.13 26 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 61 62 63 AG AU AG Frequencies -- 3061.5501 3061.6982 3095.1400 Red. masses -- 1.0423 1.0455 1.0980 Frc consts -- 5.7560 5.7743 6.1975 IR Inten -- 0.0000 72.0865 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.06 0.01 3 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.01 -0.06 -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 -0.03 -0.01 0.00 -0.02 -0.00 0.01 0.01 -0.00 6 1 0.02 -0.01 0.25 0.02 -0.01 0.21 0.00 0.00 -0.01 7 1 0.16 0.35 -0.14 0.13 0.29 -0.11 -0.03 -0.06 0.02 8 1 -0.21 -0.01 -0.06 -0.19 -0.01 -0.05 -0.04 -0.00 -0.01 9 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 10 1 -0.00 -0.01 0.19 -0.00 -0.01 0.19 -0.00 0.00 0.01 11 1 0.10 -0.16 -0.08 0.10 -0.15 -0.07 0.02 -0.03 -0.02 12 1 0.13 0.25 -0.08 0.13 0.24 -0.08 -0.02 -0.03 0.01 13 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.04 -0.06 -0.02 0.11 -0.17 -0.06 -0.33 0.50 0.19 15 1 0.11 0.18 -0.06 0.17 0.27 -0.09 0.16 0.24 -0.09 16 1 -0.04 0.06 0.02 0.11 -0.17 -0.06 0.33 -0.50 -0.19 17 1 -0.11 -0.18 0.06 0.17 0.27 -0.09 -0.16 -0.24 0.09 18 6 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.00 19 1 0.00 0.01 -0.19 -0.00 -0.01 0.19 0.00 -0.00 -0.01 20 1 -0.13 -0.25 0.08 0.13 0.24 -0.08 0.02 0.03 -0.01 21 1 -0.10 0.16 0.08 0.10 -0.15 -0.07 -0.02 0.03 0.02 22 6 -0.00 0.03 0.01 0.00 -0.02 -0.00 -0.01 -0.01 0.00 23 1 -0.02 0.01 -0.25 0.02 -0.01 0.21 -0.00 -0.00 0.01 24 1 0.21 0.01 0.06 -0.19 -0.01 -0.05 0.04 0.00 0.01 25 1 -0.16 -0.35 0.14 0.13 0.29 -0.11 0.03 0.06 -0.02 26 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 64 65 66 AU AG AU Frequencies -- 3112.5703 3124.5026 3124.9559 Red. masses -- 1.1015 1.0989 1.0990 Frc consts -- 6.2874 6.3210 6.3230 IR Inten -- 38.9223 0.0000 40.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 3 6 0.01 -0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 6 1 -0.00 -0.00 0.01 0.02 -0.00 0.23 0.02 -0.00 0.24 7 1 0.02 0.04 -0.02 -0.07 -0.16 0.06 -0.07 -0.16 0.06 8 1 0.06 0.00 0.01 -0.11 -0.00 -0.03 -0.09 -0.00 -0.03 9 6 -0.00 0.01 -0.00 -0.00 -0.05 0.03 -0.00 -0.05 0.03 10 1 -0.00 0.00 0.05 -0.00 0.01 -0.32 -0.00 0.01 -0.32 11 1 0.05 -0.08 -0.04 -0.17 0.25 0.13 -0.17 0.24 0.13 12 1 -0.04 -0.08 0.02 0.19 0.35 -0.11 0.19 0.35 -0.11 13 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.31 0.47 0.18 -0.01 0.01 0.00 -0.06 0.09 0.04 15 1 0.18 0.27 -0.10 0.01 0.01 -0.01 0.04 0.06 -0.02 16 1 -0.31 0.47 0.18 0.01 -0.01 -0.00 -0.06 0.09 0.04 17 1 0.18 0.27 -0.10 -0.01 -0.01 0.01 0.04 0.06 -0.02 18 6 -0.00 0.01 -0.00 0.00 0.05 -0.03 -0.00 -0.05 0.03 19 1 -0.00 0.00 0.05 0.00 -0.01 0.32 -0.00 0.01 -0.32 20 1 -0.04 -0.08 0.02 -0.19 -0.35 0.11 0.19 0.35 -0.11 21 1 0.05 -0.08 -0.04 0.17 -0.25 -0.13 -0.17 0.24 0.13 22 6 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.02 23 1 -0.00 -0.00 0.01 -0.02 0.00 -0.23 0.02 -0.00 0.24 24 1 0.06 0.00 0.01 0.11 0.00 0.03 -0.09 -0.00 -0.03 25 1 0.02 0.04 -0.02 0.07 0.16 -0.06 -0.07 -0.16 0.06 26 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 67 68 69 AU AG AG Frequencies -- 3129.0779 3129.3724 3145.7470 Red. masses -- 1.0982 1.0981 1.1044 Frc consts -- 6.3351 6.3358 6.4391 IR Inten -- 76.6681 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.03 0.03 -0.04 0.03 0.03 -0.04 0.01 0.00 -0.00 6 1 0.04 -0.01 0.43 0.04 -0.01 0.44 0.00 0.00 0.01 7 1 -0.14 -0.33 0.12 -0.14 -0.33 0.12 -0.01 -0.03 0.01 8 1 -0.22 -0.00 -0.07 -0.21 -0.00 -0.07 -0.06 -0.00 -0.02 9 6 -0.00 0.03 -0.01 -0.00 0.03 -0.01 0.02 -0.03 -0.06 10 1 0.00 -0.00 0.12 0.00 -0.00 0.12 0.00 -0.04 0.52 11 1 0.11 -0.16 -0.08 0.11 -0.16 -0.08 -0.24 0.37 0.17 12 1 -0.10 -0.18 0.06 -0.10 -0.18 0.06 -0.00 -0.02 -0.00 13 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.01 -0.01 -0.00 0.03 -0.05 -0.02 -0.00 0.00 0.00 15 1 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.00 16 1 0.01 -0.01 -0.00 -0.03 0.05 0.02 0.00 -0.00 -0.00 17 1 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.00 -0.00 0.00 18 6 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.02 0.03 0.06 19 1 0.00 -0.00 0.12 -0.00 0.00 -0.12 -0.00 0.04 -0.52 20 1 -0.10 -0.18 0.06 0.10 0.18 -0.06 0.00 0.02 0.00 21 1 0.11 -0.16 -0.08 -0.11 0.16 0.08 0.24 -0.37 -0.17 22 6 0.03 0.03 -0.04 -0.03 -0.03 0.04 -0.01 -0.00 0.00 23 1 0.04 -0.01 0.43 -0.04 0.01 -0.44 -0.00 -0.00 -0.01 24 1 -0.22 -0.00 -0.07 0.21 0.00 0.07 0.06 0.00 0.02 25 1 -0.14 -0.33 0.12 0.14 0.33 -0.12 0.01 0.03 -0.01 26 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 AU AG AU Frequencies -- 3145.8072 3153.4536 3153.5137 Red. masses -- 1.1044 1.1028 1.1029 Frc consts -- 6.4393 6.4611 6.4622 IR Inten -- 68.0541 0.0000 60.8984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 -0.05 -0.01 -0.04 6 1 0.00 0.00 0.03 0.02 -0.01 0.37 0.02 -0.01 0.37 7 1 -0.01 -0.03 0.01 0.02 0.07 -0.03 0.02 0.07 -0.03 8 1 -0.04 -0.00 -0.01 0.57 0.03 0.15 0.57 0.03 0.15 9 6 0.02 -0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.04 0.52 0.00 -0.00 0.05 0.00 -0.00 0.03 11 1 -0.24 0.37 0.17 -0.02 0.02 0.01 -0.00 0.00 0.00 12 1 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 13 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.03 0.01 -0.03 0.04 0.02 0.04 -0.05 -0.02 15 1 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 16 1 -0.02 0.03 0.01 0.03 -0.04 -0.02 0.04 -0.05 -0.02 17 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 18 6 0.02 -0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.00 -0.04 0.52 -0.00 0.00 -0.05 0.00 -0.00 0.03 20 1 -0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 21 1 -0.24 0.37 0.17 0.02 -0.02 -0.01 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.05 0.01 0.04 -0.05 -0.01 -0.04 23 1 0.00 0.00 0.03 -0.02 0.01 -0.37 0.02 -0.01 0.37 24 1 -0.04 -0.00 -0.01 -0.57 -0.03 -0.15 0.57 0.03 0.15 25 1 -0.01 -0.03 0.01 -0.02 -0.07 0.03 0.02 0.07 -0.03 26 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 17 and mass 34.96885 Molecular mass: 182.06291 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1174.720478 3864.938166 4229.506093 X 0.197965 0.563354 0.802148 Y -0.237609 0.821517 -0.518316 Z 0.950974 0.087989 -0.296490 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07373 0.02241 0.02048 Rotational constants (GHZ): 1.53632 0.46695 0.42670 Zero-point vibrational energy 597788.9 (Joules/Mol) 142.87497 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.04 93.61 183.24 186.20 264.42 (Kelvin) 367.83 369.03 383.81 405.48 411.03 436.01 442.54 454.09 500.56 528.37 538.39 618.69 675.23 710.32 777.96 781.26 1107.62 1179.01 1220.11 1328.41 1371.85 1376.96 1394.94 1449.80 1490.42 1525.21 1565.17 1608.30 1672.14 1689.62 1765.97 1784.43 1828.34 1850.36 1944.93 1957.44 2054.78 2057.29 2058.21 2080.02 2083.60 2145.60 2156.54 2162.42 2171.24 2173.71 2176.61 2178.44 2178.73 2201.67 2203.78 4386.96 4393.94 4394.90 4398.33 4404.89 4405.10 4453.22 4478.29 4495.46 4496.11 4502.05 4502.47 4526.03 4526.11 4537.12 4537.20 Zero-point correction= 0.227686 (Hartree/Particle) Thermal correction to Energy= 0.240620 Thermal correction to Enthalpy= 0.241564 Thermal correction to Gibbs Free Energy= 0.188191 Sum of electronic and zero-point Energies= -1234.690003 Sum of electronic and thermal Energies= -1234.677069 Sum of electronic and thermal Enthalpies= -1234.676125 Sum of electronic and thermal Free Energies= -1234.729498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.991 47.981 112.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.504 Rotational 0.889 2.981 31.330 Vibrational 149.214 42.019 39.500 Vibration 1 0.593 1.985 6.243 Vibration 2 0.597 1.971 4.297 Vibration 3 0.611 1.926 2.986 Vibration 4 0.612 1.924 2.955 Vibration 5 0.631 1.862 2.290 Vibration 6 0.666 1.753 1.691 Vibration 7 0.666 1.752 1.686 Vibration 8 0.672 1.734 1.617 Vibration 9 0.681 1.707 1.523 Vibration 10 0.683 1.700 1.499 Vibration 11 0.694 1.668 1.400 Vibration 12 0.697 1.659 1.375 Vibration 13 0.703 1.644 1.333 Vibration 14 0.726 1.580 1.176 Vibration 15 0.740 1.540 1.091 Vibration 16 0.745 1.525 1.063 Vibration 17 0.791 1.405 0.859 Vibration 18 0.826 1.318 0.739 Vibration 19 0.849 1.264 0.674 Vibration 20 0.896 1.160 0.564 Vibration 21 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.274382D-86 -86.561645 -199.315553 Total V=0 0.146704D+19 18.166441 41.829777 Vib (Bot) 0.181151-100 -100.741960 -231.966935 Vib (Bot) 1 0.850461D+01 0.929654 2.140608 Vib (Bot) 2 0.317192D+01 0.501322 1.154337 Vib (Bot) 3 0.160176D+01 0.204599 0.471106 Vib (Bot) 4 0.157551D+01 0.197421 0.454578 Vib (Bot) 5 0.109145D+01 0.038006 0.087511 Vib (Bot) 6 0.761363D+00 -0.118408 -0.272645 Vib (Bot) 7 0.758582D+00 -0.119998 -0.276305 Vib (Bot) 8 0.725666D+00 -0.139263 -0.320665 Vib (Bot) 9 0.681546D+00 -0.166505 -0.383391 Vib (Bot) 10 0.670959D+00 -0.173304 -0.399048 Vib (Bot) 11 0.626471D+00 -0.203099 -0.467653 Vib (Bot) 12 0.615638D+00 -0.210675 -0.485096 Vib (Bot) 13 0.597171D+00 -0.223901 -0.515552 Vib (Bot) 14 0.531032D+00 -0.274879 -0.632933 Vib (Bot) 15 0.496685D+00 -0.303919 -0.699799 Vib (Bot) 16 0.485127D+00 -0.314145 -0.723344 Vib (Bot) 17 0.405189D+00 -0.392342 -0.903402 Vib (Bot) 18 0.359619D+00 -0.444157 -1.022710 Vib (Bot) 19 0.334757D+00 -0.475270 -1.094351 Vib (Bot) 20 0.292814D+00 -0.533408 -1.228218 Vib (Bot) 21 0.290946D+00 -0.536188 -1.234619 Vib (V=0) 0.968560D+04 3.986126 9.178395 Vib (V=0) 1 0.901930D+01 0.955173 2.199366 Vib (V=0) 2 0.371109D+01 0.569501 1.311325 Vib (V=0) 3 0.217799D+01 0.338056 0.778402 Vib (V=0) 4 0.215295D+01 0.333033 0.766837 Vib (V=0) 5 0.170053D+01 0.230584 0.530940 Vib (V=0) 6 0.141086D+01 0.149485 0.344202 Vib (V=0) 7 0.140854D+01 0.148769 0.342554 Vib (V=0) 8 0.138124D+01 0.140270 0.322985 Vib (V=0) 9 0.134528D+01 0.128814 0.296605 Vib (V=0) 10 0.133677D+01 0.126057 0.290257 Vib (V=0) 11 0.130154D+01 0.114457 0.263548 Vib (V=0) 12 0.129310D+01 0.111633 0.257044 Vib (V=0) 13 0.127885D+01 0.106821 0.245964 Vib (V=0) 14 0.122938D+01 0.089686 0.206510 Vib (V=0) 15 0.120477D+01 0.080903 0.186286 Vib (V=0) 16 0.119667D+01 0.077974 0.179542 Vib (V=0) 17 0.114357D+01 0.058262 0.134152 Vib (V=0) 18 0.111589D+01 0.047623 0.109656 Vib (V=0) 19 0.110172D+01 0.042070 0.096869 Vib (V=0) 20 0.107943D+01 0.033195 0.076434 Vib (V=0) 21 0.107849D+01 0.032816 0.075561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965575D+08 7.984786 18.385649 Rotational 0.156866D+07 6.195529 14.265733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033533 0.000022280 0.000009795 2 6 -0.000032910 -0.000022276 -0.000053421 3 6 0.000032910 0.000022276 0.000053421 4 6 -0.000033533 -0.000022280 -0.000009795 5 6 0.000044834 -0.000000250 -0.000019383 6 1 -0.000002021 -0.000001105 0.000001207 7 1 -0.000004472 0.000001490 -0.000000032 8 1 -0.000009809 0.000000539 -0.000008004 9 6 -0.000017492 0.000042910 -0.000018494 10 1 -0.000000097 -0.000005582 0.000005248 11 1 0.000002283 -0.000007412 0.000003237 12 1 0.000005282 -0.000008513 0.000003045 13 17 -0.000017089 -0.000004199 0.000002443 14 1 -0.000011764 0.000000070 -0.000010151 15 1 0.000002872 0.000004568 -0.000016670 16 1 0.000011764 -0.000000070 0.000010151 17 1 -0.000002872 -0.000004568 0.000016670 18 6 0.000017492 -0.000042910 0.000018494 19 1 0.000000097 0.000005582 -0.000005248 20 1 -0.000005282 0.000008513 -0.000003045 21 1 -0.000002283 0.000007412 -0.000003237 22 6 -0.000044834 0.000000250 0.000019383 23 1 0.000002021 0.000001105 -0.000001207 24 1 0.000009809 -0.000000539 0.000008004 25 1 0.000004472 -0.000001490 0.000000032 26 17 0.000017089 0.000004199 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053421 RMS 0.000017772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042473 RMS 0.000009713 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00143 0.00267 0.00275 0.00384 0.00385 Eigenvalues --- 0.00463 0.00494 0.03059 0.03180 0.03691 Eigenvalues --- 0.03828 0.03982 0.04092 0.04546 0.04548 Eigenvalues --- 0.04616 0.04629 0.04757 0.04763 0.04853 Eigenvalues --- 0.04854 0.06857 0.07047 0.07124 0.07376 Eigenvalues --- 0.07847 0.08141 0.10286 0.12583 0.12593 Eigenvalues --- 0.12689 0.12779 0.13036 0.13046 0.13359 Eigenvalues --- 0.14050 0.14174 0.14614 0.14770 0.14859 Eigenvalues --- 0.14951 0.16663 0.16714 0.18609 0.19033 Eigenvalues --- 0.19076 0.19161 0.22086 0.23108 0.26919 Eigenvalues --- 0.28460 0.28799 0.29335 0.30569 0.32137 Eigenvalues --- 0.33264 0.33370 0.33631 0.33737 0.33798 Eigenvalues --- 0.33882 0.33935 0.34190 0.34291 0.34323 Eigenvalues --- 0.34412 0.34690 0.34706 0.34977 0.35009 Eigenvalues --- 0.35324 0.35407 Angle between quadratic step and forces= 60.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016651 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.98D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90617 -0.00004 0.00000 -0.00015 -0.00015 2.90602 R2 2.88794 -0.00001 0.00000 -0.00002 -0.00002 2.88792 R3 2.88621 -0.00003 0.00000 -0.00008 -0.00008 2.88613 R4 3.57089 0.00001 0.00000 -0.00002 -0.00002 3.57088 R5 2.89586 -0.00001 0.00000 0.00007 0.00007 2.89594 R6 2.06907 -0.00000 0.00000 -0.00001 -0.00001 2.06906 R7 2.07477 0.00001 0.00000 0.00002 0.00002 2.07479 R8 2.90617 -0.00004 0.00000 -0.00015 -0.00015 2.90602 R9 2.06907 -0.00000 0.00000 -0.00001 -0.00001 2.06906 R10 2.07477 0.00001 0.00000 0.00002 0.00002 2.07479 R11 2.88621 -0.00003 0.00000 -0.00008 -0.00008 2.88613 R12 2.88794 -0.00001 0.00000 -0.00002 -0.00002 2.88792 R13 3.57089 0.00001 0.00000 -0.00002 -0.00002 3.57088 R14 2.06682 0.00000 0.00000 0.00001 0.00001 2.06683 R15 2.07334 -0.00000 0.00000 -0.00002 -0.00002 2.07333 R16 2.06431 0.00001 0.00000 0.00004 0.00004 2.06435 R17 2.06667 0.00000 0.00000 0.00002 0.00002 2.06669 R18 2.06718 0.00001 0.00000 0.00003 0.00003 2.06721 R19 2.07277 -0.00000 0.00000 -0.00002 -0.00002 2.07275 R20 2.06667 0.00000 0.00000 0.00002 0.00002 2.06669 R21 2.07277 -0.00000 0.00000 -0.00002 -0.00002 2.07275 R22 2.06718 0.00001 0.00000 0.00003 0.00003 2.06721 R23 2.06682 0.00000 0.00000 0.00001 0.00001 2.06683 R24 2.06431 0.00001 0.00000 0.00004 0.00004 2.06435 R25 2.07334 -0.00000 0.00000 -0.00002 -0.00002 2.07333 A1 1.92825 -0.00000 0.00000 -0.00005 -0.00005 1.92820 A2 1.99115 -0.00000 0.00000 -0.00006 -0.00006 1.99109 A3 1.88057 0.00000 0.00000 0.00007 0.00007 1.88065 A4 1.94439 -0.00000 0.00000 -0.00009 -0.00009 1.94430 A5 1.85016 0.00001 0.00000 0.00013 0.00013 1.85029 A6 1.86135 -0.00000 0.00000 0.00003 0.00003 1.86138 A7 2.03087 -0.00003 0.00000 -0.00008 -0.00008 2.03079 A8 1.88133 0.00002 0.00000 0.00012 0.00012 1.88145 A9 1.85018 0.00002 0.00000 0.00017 0.00017 1.85035 A10 1.92578 -0.00000 0.00000 -0.00014 -0.00014 1.92563 A11 1.90595 0.00000 0.00000 -0.00005 -0.00005 1.90590 A12 1.86133 -0.00000 0.00000 -0.00000 -0.00000 1.86133 A13 2.03087 -0.00003 0.00000 -0.00008 -0.00008 2.03079 A14 1.92578 -0.00000 0.00000 -0.00014 -0.00014 1.92563 A15 1.90595 0.00000 0.00000 -0.00005 -0.00005 1.90590 A16 1.88133 0.00002 0.00000 0.00012 0.00012 1.88145 A17 1.85018 0.00002 0.00000 0.00017 0.00017 1.85035 A18 1.86133 -0.00000 0.00000 -0.00000 -0.00000 1.86133 A19 1.99115 -0.00000 0.00000 -0.00006 -0.00006 1.99109 A20 1.92825 -0.00000 0.00000 -0.00005 -0.00005 1.92820 A21 1.88057 0.00000 0.00000 0.00007 0.00007 1.88065 A22 1.94439 -0.00000 0.00000 -0.00009 -0.00009 1.94430 A23 1.86135 -0.00000 0.00000 0.00003 0.00003 1.86138 A24 1.85016 0.00001 0.00000 0.00013 0.00013 1.85029 A25 1.93215 -0.00000 0.00000 -0.00001 -0.00001 1.93214 A26 1.90017 0.00001 0.00000 0.00007 0.00007 1.90024 A27 1.95947 -0.00001 0.00000 -0.00003 -0.00003 1.95943 A28 1.88851 0.00000 0.00000 0.00003 0.00003 1.88855 A29 1.89177 0.00000 0.00000 -0.00004 -0.00004 1.89173 A30 1.89007 -0.00000 0.00000 -0.00003 -0.00003 1.89004 A31 1.93921 0.00000 0.00000 0.00002 0.00002 1.93924 A32 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A33 1.90201 0.00001 0.00000 0.00008 0.00008 1.90209 A34 1.89917 -0.00000 0.00000 -0.00009 -0.00009 1.89908 A35 1.88862 -0.00000 0.00000 0.00002 0.00002 1.88864 A36 1.88977 -0.00001 0.00000 -0.00003 -0.00003 1.88974 A37 1.93921 0.00000 0.00000 0.00002 0.00002 1.93924 A38 1.90201 0.00001 0.00000 0.00008 0.00008 1.90209 A39 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A40 1.88862 -0.00000 0.00000 0.00002 0.00002 1.88864 A41 1.89917 -0.00000 0.00000 -0.00009 -0.00009 1.89908 A42 1.88977 -0.00001 0.00000 -0.00003 -0.00003 1.88974 A43 1.93215 -0.00000 0.00000 -0.00001 -0.00001 1.93214 A44 1.95947 -0.00001 0.00000 -0.00003 -0.00003 1.95943 A45 1.90017 0.00001 0.00000 0.00007 0.00007 1.90024 A46 1.89177 0.00000 0.00000 -0.00004 -0.00004 1.89173 A47 1.88851 0.00000 0.00000 0.00003 0.00003 1.88855 A48 1.89007 -0.00000 0.00000 -0.00003 -0.00003 1.89004 D1 -3.13173 -0.00000 0.00000 0.00014 0.00014 -3.13158 D2 -0.95878 -0.00001 0.00000 -0.00001 -0.00001 -0.95878 D3 1.02906 -0.00000 0.00000 0.00013 0.00013 1.02919 D4 0.94502 0.00001 0.00000 0.00036 0.00036 0.94538 D5 3.11797 -0.00000 0.00000 0.00021 0.00021 3.11818 D6 -1.17738 0.00001 0.00000 0.00034 0.00034 -1.17704 D7 -1.11797 0.00001 0.00000 0.00031 0.00031 -1.11766 D8 1.05498 -0.00000 0.00000 0.00016 0.00016 1.05514 D9 3.04281 0.00001 0.00000 0.00030 0.00030 3.04311 D10 3.07130 0.00000 0.00000 0.00005 0.00005 3.07135 D11 -1.13246 0.00001 0.00000 0.00014 0.00014 -1.13232 D12 0.95109 0.00001 0.00000 0.00015 0.00015 0.95124 D13 -0.97959 -0.00001 0.00000 -0.00014 -0.00014 -0.97973 D14 1.09985 -0.00000 0.00000 -0.00005 -0.00005 1.09980 D15 -3.09979 -0.00000 0.00000 -0.00004 -0.00004 -3.09983 D16 1.03856 -0.00000 0.00000 -0.00008 -0.00008 1.03847 D17 3.11799 0.00000 0.00000 0.00001 0.00001 3.11800 D18 -1.08165 0.00000 0.00000 0.00002 0.00002 -1.08163 D19 3.09921 0.00000 0.00000 0.00011 0.00011 3.09932 D20 -1.06724 -0.00000 0.00000 0.00004 0.00004 -1.06720 D21 1.02533 -0.00000 0.00000 0.00003 0.00003 1.02536 D22 0.90122 0.00001 0.00000 0.00031 0.00031 0.90152 D23 3.01795 0.00001 0.00000 0.00023 0.00023 3.01818 D24 -1.17266 0.00001 0.00000 0.00023 0.00023 -1.17244 D25 -1.11003 -0.00000 0.00000 0.00019 0.00019 -1.10985 D26 1.00670 -0.00000 0.00000 0.00011 0.00011 1.00681 D27 3.09927 -0.00000 0.00000 0.00011 0.00011 3.09938 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.99155 0.00000 0.00000 -0.00002 -0.00002 -0.99157 D30 1.04894 -0.00001 0.00000 -0.00013 -0.00013 1.04881 D31 0.99155 -0.00000 0.00000 0.00002 0.00002 0.99157 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -1.10110 -0.00001 0.00000 -0.00011 -0.00011 -1.10121 D34 -1.04894 0.00001 0.00000 0.00013 0.00013 -1.04881 D35 1.10110 0.00001 0.00000 0.00011 0.00011 1.10121 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.94502 -0.00001 0.00000 -0.00036 -0.00036 -0.94538 D38 3.13173 0.00000 0.00000 -0.00014 -0.00014 3.13158 D39 1.11797 -0.00001 0.00000 -0.00031 -0.00031 1.11766 D40 -3.11797 0.00000 0.00000 -0.00021 -0.00021 -3.11818 D41 0.95878 0.00001 0.00000 0.00001 0.00001 0.95878 D42 -1.05498 0.00000 0.00000 -0.00016 -0.00016 -1.05514 D43 1.17738 -0.00001 0.00000 -0.00034 -0.00034 1.17704 D44 -1.02906 0.00000 0.00000 -0.00013 -0.00013 -1.02919 D45 -3.04281 -0.00001 0.00000 -0.00030 -0.00030 -3.04311 D46 -3.09921 -0.00000 0.00000 -0.00011 -0.00011 -3.09932 D47 -1.02533 0.00000 0.00000 -0.00003 -0.00003 -1.02536 D48 1.06724 0.00000 0.00000 -0.00004 -0.00004 1.06720 D49 -0.90122 -0.00001 0.00000 -0.00031 -0.00031 -0.90152 D50 1.17266 -0.00001 0.00000 -0.00023 -0.00023 1.17244 D51 -3.01795 -0.00001 0.00000 -0.00023 -0.00023 -3.01818 D52 1.11003 0.00000 0.00000 -0.00019 -0.00019 1.10985 D53 -3.09927 0.00000 0.00000 -0.00011 -0.00011 -3.09938 D54 -1.00670 0.00000 0.00000 -0.00011 -0.00011 -1.00681 D55 -3.07130 -0.00000 0.00000 -0.00005 -0.00005 -3.07135 D56 -0.95109 -0.00001 0.00000 -0.00015 -0.00015 -0.95124 D57 1.13246 -0.00001 0.00000 -0.00014 -0.00014 1.13232 D58 0.97959 0.00001 0.00000 0.00014 0.00014 0.97973 D59 3.09979 0.00000 0.00000 0.00004 0.00004 3.09983 D60 -1.09985 0.00000 0.00000 0.00005 0.00005 -1.09980 D61 -1.03856 0.00000 0.00000 0.00008 0.00008 -1.03847 D62 1.08165 -0.00000 0.00000 -0.00002 -0.00002 1.08163 D63 -3.11799 -0.00000 0.00000 -0.00001 -0.00001 -3.11800 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.058663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5282 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5273 -DE/DX = 0.0 ! ! R4 R(1,26) 1.8896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5379 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5282 -DE/DX = 0.0 ! ! R13 R(4,13) 1.8896 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0969 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0936 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0969 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0939 -DE/DX = 0.0 ! ! R23 R(22,23) 1.0937 -DE/DX = 0.0 ! ! R24 R(22,24) 1.0924 -DE/DX = 0.0 ! ! R25 R(22,25) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.4807 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.0844 -DE/DX = 0.0 ! ! A3 A(2,1,26) 107.749 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.4055 -DE/DX = 0.0 ! ! A5 A(18,1,26) 106.0064 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.6476 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3602 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.7923 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0076 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.3388 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.2027 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6463 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3602 -DE/DX = 0.0 ! ! A14 A(2,3,14) 110.3388 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2027 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.7923 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.0076 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6463 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.0844 -DE/DX = 0.0 ! ! A20 A(3,4,9) 110.4807 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.749 -DE/DX = 0.0 ! ! A22 A(5,4,9) 111.4055 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.6476 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.0064 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.704 -DE/DX = 0.0 ! ! A26 A(4,5,7) 108.8715 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.2692 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.2039 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.3902 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.293 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.1088 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.3608 -DE/DX = 0.0 ! ! A33 A(4,9,12) 108.9772 -DE/DX = 0.0 ! ! A34 A(10,9,11) 108.8144 -DE/DX = 0.0 ! ! A35 A(10,9,12) 108.21 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.2761 -DE/DX = 0.0 ! ! A37 A(1,18,19) 111.1088 -DE/DX = 0.0 ! ! A38 A(1,18,20) 108.9772 -DE/DX = 0.0 ! ! A39 A(1,18,21) 111.3608 -DE/DX = 0.0 ! ! A40 A(19,18,20) 108.21 -DE/DX = 0.0 ! ! A41 A(19,18,21) 108.8144 -DE/DX = 0.0 ! ! A42 A(20,18,21) 108.2761 -DE/DX = 0.0 ! ! A43 A(1,22,23) 110.704 -DE/DX = 0.0 ! ! A44 A(1,22,24) 112.2692 -DE/DX = 0.0 ! ! A45 A(1,22,25) 108.8715 -DE/DX = 0.0 ! ! A46 A(23,22,24) 108.3902 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.2039 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.293 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.4346 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.9339 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 58.9608 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 54.1456 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 178.6464 -DE/DX = 0.0 ! ! D6 D(22,1,2,17) -67.4589 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -64.055 -DE/DX = 0.0 ! ! D8 D(26,1,2,16) 60.4457 -DE/DX = 0.0 ! ! D9 D(26,1,2,17) 174.3404 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) 175.9722 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) -64.8851 -DE/DX = 0.0 ! ! D12 D(2,1,18,21) 54.4934 -DE/DX = 0.0 ! ! D13 D(22,1,18,19) -56.1262 -DE/DX = 0.0 ! ! D14 D(22,1,18,20) 63.0165 -DE/DX = 0.0 ! ! D15 D(22,1,18,21) -177.605 -DE/DX = 0.0 ! ! D16 D(26,1,18,19) 59.5049 -DE/DX = 0.0 ! ! D17 D(26,1,18,20) 178.6476 -DE/DX = 0.0 ! ! D18 D(26,1,18,21) -61.974 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 177.5716 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -61.1483 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) 58.747 -DE/DX = 0.0 ! ! D22 D(18,1,22,23) 51.6359 -DE/DX = 0.0 ! ! D23 D(18,1,22,24) 172.916 -DE/DX = 0.0 ! ! D24 D(18,1,22,25) -67.1887 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -63.6002 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 57.6799 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) 177.5752 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D29 D(1,2,3,14) -56.8119 -DE/DX = 0.0 ! ! D30 D(1,2,3,15) 60.0998 -DE/DX = 0.0 ! ! D31 D(16,2,3,4) 56.8119 -DE/DX = 0.0 ! ! D32 D(16,2,3,14) 180.0 -DE/DX = 0.0 ! ! D33 D(16,2,3,15) -63.0884 -DE/DX = 0.0 ! ! D34 D(17,2,3,4) -60.0998 -DE/DX = 0.0 ! ! D35 D(17,2,3,14) 63.0884 -DE/DX = 0.0 ! ! D36 D(17,2,3,15) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1456 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) 179.4346 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) 64.055 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) -178.6464 -DE/DX = 0.0 ! ! D41 D(14,3,4,9) 54.9339 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -60.4457 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 67.4589 -DE/DX = 0.0 ! ! D44 D(15,3,4,9) -58.9608 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) -174.3404 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -177.5716 -DE/DX = 0.0 ! ! D47 D(3,4,5,7) -58.747 -DE/DX = 0.0 ! ! D48 D(3,4,5,8) 61.1483 -DE/DX = 0.0 ! ! D49 D(9,4,5,6) -51.6359 -DE/DX = 0.0 ! ! D50 D(9,4,5,7) 67.1887 -DE/DX = 0.0 ! ! D51 D(9,4,5,8) -172.916 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 63.6002 -DE/DX = 0.0 ! ! D53 D(13,4,5,7) -177.5752 -DE/DX = 0.0 ! ! D54 D(13,4,5,8) -57.6799 -DE/DX = 0.0 ! ! D55 D(3,4,9,10) -175.9722 -DE/DX = 0.0 ! ! D56 D(3,4,9,11) -54.4934 -DE/DX = 0.0 ! ! D57 D(3,4,9,12) 64.8851 -DE/DX = 0.0 ! ! D58 D(5,4,9,10) 56.1262 -DE/DX = 0.0 ! ! D59 D(5,4,9,11) 177.605 -DE/DX = 0.0 ! ! D60 D(5,4,9,12) -63.0165 -DE/DX = 0.0 ! ! D61 D(13,4,9,10) -59.5049 -DE/DX = 0.0 ! ! D62 D(13,4,9,11) 61.974 -DE/DX = 0.0 ! ! D63 D(13,4,9,12) -178.6476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.135712D+03 0.201104D+02 0.223759D+02 aniso 0.363492D+02 0.538639D+01 0.599317D+01 xx 0.126159D+03 0.186949D+02 0.208008D+02 yx 0.139359D+02 0.206508D+01 0.229772D+01 yy 0.146525D+03 0.217127D+02 0.241587D+02 zx -0.211385D-01 -0.313240D-02 -0.348527D-02 zy -0.118883D+02 -0.176166D+01 -0.196011D+01 zz 0.134452D+03 0.199237D+02 0.221681D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H16Cl2\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H16Cl2 2,5-dimethyl-2,5-hexanediol\\0,1\C,-0.0044547244,-0.005 7114011,0.0020557599\C,-0.0002978609,0.0062950643,1.5398831619\C,1.374 5037978,-0.0062950643,2.2167051581\C,1.3786606614,0.005711401,3.754532 5601\C,0.5784152339,1.1512347117,4.3710445723\H,0.653699828,1.13223151 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IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 27 minutes 25.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 18.4 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:57:24 2020.