Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73979/Gau-26533.inp -scrdir=/home/scan-user-1/run/73979/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26534. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3979460.cx1b/rwf --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-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=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19285 -2.75297 -0.66511 C 1.12728 2.03726 -0.66535 C 0.87389 0.83786 -1.50445 C 0.23131 -0.29865 -0.75857 C 0.23131 -0.29865 0.75857 C 0.35319 -1.62502 -1.46806 C 0.87389 0.83786 1.50445 C 1.12728 2.03726 0.66535 C -0.19285 -2.75297 0.66511 C 0.35319 -1.62502 1.46806 C -1.05104 -0.0466 0. Cl -1.68715 1.61791 0. H -0.57985 -3.6047 -1.23313 H 1.32903 2.95844 -1.22327 H 0.22744 1.10726 -2.36921 H 1.84037 0.51521 -1.95237 H 1.41938 -1.84287 -1.7002 H -0.15304 -1.56157 -2.45537 H 1.84037 0.51521 1.95237 H 0.22744 1.10726 2.36921 H 1.32903 2.95844 1.22327 H -0.57985 -3.6047 1.23313 H 1.41938 -1.84287 1.7002 H -0.15304 -1.56157 2.45537 H -1.89276 -0.75009 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4883 estimate D2E/DX2 ! ! R2 R(1,9) 1.3302 estimate D2E/DX2 ! ! R3 R(1,13) 1.0945 estimate D2E/DX2 ! ! R4 R(2,3) 1.4856 estimate D2E/DX2 ! ! R5 R(2,8) 1.3307 estimate D2E/DX2 ! ! R6 R(2,14) 1.0957 estimate D2E/DX2 ! ! R7 R(3,4) 1.5036 estimate D2E/DX2 ! ! R8 R(3,15) 1.1128 estimate D2E/DX2 ! ! R9 R(3,16) 1.113 estimate D2E/DX2 ! ! R10 R(4,5) 1.5171 estimate D2E/DX2 ! ! R11 R(4,6) 1.5091 estimate D2E/DX2 ! ! R12 R(4,11) 1.5111 estimate D2E/DX2 ! ! R13 R(5,7) 1.5036 estimate D2E/DX2 ! ! R14 R(5,10) 1.5091 estimate D2E/DX2 ! ! R15 R(5,11) 1.5111 estimate D2E/DX2 ! ! R16 R(6,17) 1.1127 estimate D2E/DX2 ! ! R17 R(6,18) 1.1113 estimate D2E/DX2 ! ! R18 R(7,8) 1.4856 estimate D2E/DX2 ! ! R19 R(7,19) 1.113 estimate D2E/DX2 ! ! R20 R(7,20) 1.1128 estimate D2E/DX2 ! ! R21 R(8,21) 1.0957 estimate D2E/DX2 ! ! R22 R(9,10) 1.4883 estimate D2E/DX2 ! ! R23 R(9,22) 1.0945 estimate D2E/DX2 ! ! R24 R(10,23) 1.1127 estimate D2E/DX2 ! ! R25 R(10,24) 1.1113 estimate D2E/DX2 ! ! R26 R(11,12) 1.7819 estimate D2E/DX2 ! ! R27 R(11,25) 1.097 estimate D2E/DX2 ! ! A1 A(6,1,9) 122.6495 estimate D2E/DX2 ! ! A2 A(6,1,13) 116.0721 estimate D2E/DX2 ! ! A3 A(9,1,13) 121.2648 estimate D2E/DX2 ! ! A4 A(3,2,8) 124.3911 estimate D2E/DX2 ! ! A5 A(3,2,14) 114.9977 estimate D2E/DX2 ! ! A6 A(8,2,14) 120.61 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.7631 estimate D2E/DX2 ! ! A8 A(2,3,15) 110.0336 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.2548 estimate D2E/DX2 ! ! A10 A(4,3,15) 108.6761 estimate D2E/DX2 ! ! A11 A(4,3,16) 110.5855 estimate D2E/DX2 ! ! A12 A(15,3,16) 105.1822 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7393 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.3649 estimate D2E/DX2 ! ! A15 A(3,4,11) 119.0522 estimate D2E/DX2 ! ! A16 A(5,4,6) 118.0427 estimate D2E/DX2 ! ! A17 A(6,4,11) 116.8169 estimate D2E/DX2 ! ! A18 A(4,5,7) 119.7393 estimate D2E/DX2 ! ! A19 A(4,5,10) 118.0427 estimate D2E/DX2 ! ! A20 A(7,5,10) 113.3649 estimate D2E/DX2 ! ! A21 A(7,5,11) 119.0522 estimate D2E/DX2 ! ! A22 A(10,5,11) 116.8169 estimate D2E/DX2 ! ! A23 A(1,6,4) 112.5079 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.4044 estimate D2E/DX2 ! ! A25 A(1,6,18) 110.8202 estimate D2E/DX2 ! ! A26 A(4,6,17) 110.3364 estimate D2E/DX2 ! ! A27 A(4,6,18) 109.3111 estimate D2E/DX2 ! ! A28 A(17,6,18) 105.2074 estimate D2E/DX2 ! ! A29 A(5,7,8) 113.7631 estimate D2E/DX2 ! ! A30 A(5,7,19) 110.5855 estimate D2E/DX2 ! ! A31 A(5,7,20) 108.6761 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.2548 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.0336 estimate D2E/DX2 ! ! A34 A(19,7,20) 105.1822 estimate D2E/DX2 ! ! A35 A(2,8,7) 124.3911 estimate D2E/DX2 ! ! A36 A(2,8,21) 120.61 estimate D2E/DX2 ! ! A37 A(7,8,21) 114.9977 estimate D2E/DX2 ! ! A38 A(1,9,10) 122.6495 estimate D2E/DX2 ! ! A39 A(1,9,22) 121.2648 estimate D2E/DX2 ! ! A40 A(10,9,22) 116.0721 estimate D2E/DX2 ! ! A41 A(5,10,9) 112.5079 estimate D2E/DX2 ! ! A42 A(5,10,23) 110.3364 estimate D2E/DX2 ! ! A43 A(5,10,24) 109.3111 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.4044 estimate D2E/DX2 ! ! A45 A(9,10,24) 110.8202 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.2074 estimate D2E/DX2 ! ! A47 A(4,11,12) 117.3067 estimate D2E/DX2 ! ! A48 A(4,11,25) 122.9688 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.3067 estimate D2E/DX2 ! ! A50 A(5,11,25) 122.9688 estimate D2E/DX2 ! ! A51 A(12,11,25) 108.9734 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -29.5523 estimate D2E/DX2 ! ! D2 D(9,1,6,17) 92.7472 estimate D2E/DX2 ! ! D3 D(9,1,6,18) -152.273 estimate D2E/DX2 ! ! D4 D(13,1,6,4) 151.7762 estimate D2E/DX2 ! ! D5 D(13,1,6,17) -85.9243 estimate D2E/DX2 ! ! D6 D(13,1,6,18) 29.0554 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,9,22) -178.604 estimate D2E/DX2 ! ! D9 D(13,1,9,10) 178.604 estimate D2E/DX2 ! ! D10 D(13,1,9,22) 0.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 16.6274 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 138.833 estimate D2E/DX2 ! ! D13 D(8,2,3,16) -106.723 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -163.7755 estimate D2E/DX2 ! ! D15 D(14,2,3,15) -41.5699 estimate D2E/DX2 ! ! D16 D(14,2,3,16) 72.874 estimate D2E/DX2 ! ! D17 D(3,2,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(3,2,8,21) 179.5756 estimate D2E/DX2 ! ! D19 D(14,2,8,7) -179.5756 estimate D2E/DX2 ! ! D20 D(14,2,8,21) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -15.7801 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -162.5647 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 54.0987 estimate D2E/DX2 ! ! D24 D(15,3,4,5) -138.732 estimate D2E/DX2 ! ! D25 D(15,3,4,6) 74.4834 estimate D2E/DX2 ! ! D26 D(15,3,4,11) -68.8532 estimate D2E/DX2 ! ! D27 D(16,3,4,5) 106.2908 estimate D2E/DX2 ! ! D28 D(16,3,4,6) -40.4937 estimate D2E/DX2 ! ! D29 D(16,3,4,11) 176.1697 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -145.2665 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 145.2665 estimate D2E/DX2 ! ! D33 D(6,4,5,10) 0.0 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 175.4588 estimate D2E/DX2 ! ! D35 D(3,4,6,17) 54.257 estimate D2E/DX2 ! ! D36 D(3,4,6,18) -60.9762 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 28.0683 estimate D2E/DX2 ! ! D38 D(5,4,6,17) -93.1336 estimate D2E/DX2 ! ! D39 D(5,4,6,18) 151.6333 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -40.336 estimate D2E/DX2 ! ! D41 D(11,4,6,17) -161.5379 estimate D2E/DX2 ! ! D42 D(11,4,6,18) 83.2289 estimate D2E/DX2 ! ! D43 D(3,4,11,12) -2.0544 estimate D2E/DX2 ! ! D44 D(3,4,11,25) 138.391 estimate D2E/DX2 ! ! D45 D(6,4,11,12) -144.1603 estimate D2E/DX2 ! ! D46 D(6,4,11,25) -3.7149 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 15.7801 estimate D2E/DX2 ! ! D48 D(4,5,7,19) -106.2908 estimate D2E/DX2 ! ! D49 D(4,5,7,20) 138.732 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 162.5647 estimate D2E/DX2 ! ! D51 D(10,5,7,19) 40.4937 estimate D2E/DX2 ! ! D52 D(10,5,7,20) -74.4834 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -54.0987 estimate D2E/DX2 ! ! D54 D(11,5,7,19) -176.1697 estimate D2E/DX2 ! ! D55 D(11,5,7,20) 68.8532 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -28.0683 estimate D2E/DX2 ! ! D57 D(4,5,10,23) 93.1336 estimate D2E/DX2 ! ! D58 D(4,5,10,24) -151.6333 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -175.4588 estimate D2E/DX2 ! ! D60 D(7,5,10,23) -54.257 estimate D2E/DX2 ! ! D61 D(7,5,10,24) 60.9762 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 40.336 estimate D2E/DX2 ! ! D63 D(11,5,10,23) 161.5379 estimate D2E/DX2 ! ! D64 D(11,5,10,24) -83.2289 estimate D2E/DX2 ! ! D65 D(7,5,11,12) 2.0544 estimate D2E/DX2 ! ! D66 D(7,5,11,25) -138.391 estimate D2E/DX2 ! ! D67 D(10,5,11,12) 144.1603 estimate D2E/DX2 ! ! D68 D(10,5,11,25) 3.7149 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -16.6274 estimate D2E/DX2 ! ! D70 D(5,7,8,21) 163.7755 estimate D2E/DX2 ! ! D71 D(19,7,8,2) 106.723 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -72.874 estimate D2E/DX2 ! ! D73 D(20,7,8,2) -138.833 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 41.5699 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 29.5523 estimate D2E/DX2 ! ! D76 D(1,9,10,23) -92.7472 estimate D2E/DX2 ! ! D77 D(1,9,10,24) 152.273 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -151.7762 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 85.9243 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -29.0554 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192851 -2.752969 -0.665106 2 6 0 1.127282 2.037263 -0.665353 3 6 0 0.873891 0.837856 -1.504453 4 6 0 0.231315 -0.298652 -0.758573 5 6 0 0.231315 -0.298652 0.758573 6 6 0 0.353188 -1.625023 -1.468063 7 6 0 0.873891 0.837856 1.504453 8 6 0 1.127282 2.037263 0.665353 9 6 0 -0.192851 -2.752969 0.665106 10 6 0 0.353188 -1.625023 1.468063 11 6 0 -1.051044 -0.046599 0.000000 12 17 0 -1.687149 1.617909 0.000000 13 1 0 -0.579854 -3.604701 -1.233131 14 1 0 1.329032 2.958437 -1.223268 15 1 0 0.227444 1.107257 -2.369213 16 1 0 1.840374 0.515207 -1.952367 17 1 0 1.419383 -1.842867 -1.700200 18 1 0 -0.153044 -1.561574 -2.455367 19 1 0 1.840374 0.515207 1.952367 20 1 0 0.227444 1.107257 2.369213 21 1 0 1.329032 2.958437 1.223268 22 1 0 -0.579854 -3.604701 1.233131 23 1 0 1.419383 -1.842867 1.700200 24 1 0 -0.153044 -1.561574 2.455367 25 1 0 -1.892762 -0.750089 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968809 0.000000 3 C 3.838810 1.485554 0.000000 4 C 2.492454 2.503586 1.503626 0.000000 5 C 2.868876 2.878684 2.612631 1.517146 0.000000 6 C 1.488342 3.828302 2.517584 1.509135 2.594614 7 C 4.328850 2.492156 3.008906 2.612631 1.503626 8 C 5.143849 1.330706 2.492156 2.878684 2.503586 9 C 1.330211 5.143849 4.328850 2.868876 2.492454 10 C 2.474031 4.308482 3.895222 2.594614 1.509135 11 C 2.916041 3.087115 2.598271 1.511095 1.511095 12 Cl 4.666890 2.922255 3.070959 2.815873 2.815873 13 H 1.094474 5.921861 4.682233 3.437029 3.943963 14 H 5.936988 1.095689 2.187026 3.468364 3.967531 15 H 4.240515 2.139570 1.112781 2.137932 3.429233 16 H 4.058573 2.116969 1.113023 2.162540 3.255861 17 H 2.121086 4.026368 2.742655 2.163971 3.137144 18 H 2.150824 4.218413 2.777787 2.149841 3.474495 19 H 4.654690 3.110886 3.603858 3.255861 2.162540 20 H 4.927989 3.298972 3.936465 3.429233 2.137932 21 H 6.205017 2.110961 3.484893 3.967531 3.468364 22 H 2.116252 6.192763 5.417016 3.943963 3.437029 23 H 3.003707 4.553742 4.213507 3.137144 2.163971 24 H 3.340413 4.932520 4.742577 3.474495 2.149841 25 H 2.709906 4.163255 3.526942 2.300202 2.300202 6 7 8 9 10 6 C 0.000000 7 C 3.895222 0.000000 8 C 4.308482 1.485554 0.000000 9 C 2.474031 3.838810 4.968809 0.000000 10 C 2.936126 2.517584 3.828302 1.488342 0.000000 11 C 2.572644 2.598271 3.087115 2.916041 2.572644 12 Cl 4.103023 3.070959 2.922255 4.666890 4.103023 13 H 2.201111 5.417016 6.192763 2.116252 3.476514 14 H 4.692579 3.484893 2.110961 6.205017 5.404039 15 H 2.879798 3.936465 3.298972 4.927989 4.712309 16 H 2.650821 3.603858 3.110886 4.654690 4.300191 17 H 1.112706 4.213507 4.553742 3.003707 3.349943 18 H 1.111336 4.742577 4.932520 3.340413 3.956464 19 H 4.300191 1.113023 2.116969 4.058573 2.650821 20 H 4.712309 1.112781 2.139570 4.240515 2.879798 21 H 5.404039 2.187026 1.095689 5.936988 4.692579 22 H 3.476514 4.682233 5.921861 1.094474 2.201111 23 H 3.349943 2.742655 4.026368 2.121086 1.112706 24 H 3.956464 2.777787 4.218413 2.150824 1.111336 25 H 2.822235 3.526942 4.163255 2.709906 2.822235 11 12 13 14 15 11 C 0.000000 12 Cl 1.781914 0.000000 13 H 3.795092 5.479268 0.000000 14 H 4.023852 3.520050 6.835110 0.000000 15 H 2.929007 3.088625 4.913752 2.439991 0.000000 16 H 3.533788 4.179846 4.832023 2.600467 1.768001 17 H 3.495750 4.951585 2.705395 4.825779 3.251389 18 H 3.021652 4.300166 2.418759 4.913768 2.697193 19 H 3.533788 4.179846 5.742695 4.039245 4.650604 20 H 2.929007 3.088625 5.985914 4.188829 4.738427 21 H 4.023852 3.520050 7.263094 2.446536 4.188829 22 H 3.795092 5.479268 2.466263 7.263094 5.985914 23 H 3.495750 4.951585 3.963009 5.622041 5.165663 24 H 3.021652 4.300166 4.238108 6.013269 5.526663 25 H 1.096991 2.376909 3.375374 5.062560 3.682143 16 17 18 19 20 16 H 0.000000 17 H 2.408596 0.000000 18 H 2.922284 1.766898 0.000000 19 H 3.904733 4.367950 5.264490 0.000000 20 H 4.650604 5.165663 5.526663 1.768001 0.000000 21 H 4.039245 5.622041 6.013269 2.600467 2.439991 22 H 5.742695 3.963009 4.238108 4.832023 4.913752 23 H 4.367950 3.400400 4.452010 2.408596 3.251389 24 H 5.264490 4.452010 4.910735 2.922284 2.697193 25 H 4.398752 3.880096 3.116722 4.398752 3.682143 21 22 23 24 25 21 H 0.000000 22 H 6.835110 0.000000 23 H 4.825779 2.705395 0.000000 24 H 4.913768 2.418759 1.766898 0.000000 25 H 5.062560 3.375374 3.880096 3.116722 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192851 2.752969 0.665106 2 6 0 1.127282 -2.037263 0.665353 3 6 0 0.873891 -0.837856 1.504453 4 6 0 0.231315 0.298652 0.758573 5 6 0 0.231315 0.298652 -0.758573 6 6 0 0.353188 1.625023 1.468063 7 6 0 0.873891 -0.837856 -1.504453 8 6 0 1.127282 -2.037263 -0.665353 9 6 0 -0.192851 2.752969 -0.665106 10 6 0 0.353188 1.625023 -1.468063 11 6 0 -1.051044 0.046599 0.000000 12 17 0 -1.687149 -1.617909 0.000000 13 1 0 -0.579854 3.604701 1.233131 14 1 0 1.329032 -2.958437 1.223268 15 1 0 0.227444 -1.107257 2.369213 16 1 0 1.840374 -0.515207 1.952367 17 1 0 1.419383 1.842867 1.700200 18 1 0 -0.153044 1.561574 2.455367 19 1 0 1.840374 -0.515207 -1.952367 20 1 0 0.227444 -1.107257 -2.369213 21 1 0 1.329032 -2.958437 -1.223268 22 1 0 -0.579854 3.604701 -1.233131 23 1 0 1.419383 1.842867 -1.700200 24 1 0 -0.153044 1.561574 -2.455367 25 1 0 -1.892762 0.750089 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3697762 0.7229920 0.7223307 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 825.2385114438 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.138323471 A.U. after 13 cycles Convg = 0.9053D-08 -V/T = 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.51965 -10.23666 -10.20424 -10.20400 -10.19396 Alpha occ. eigenvalues -- -10.19395 -10.18933 -10.18932 -10.18618 -10.18527 Alpha occ. eigenvalues -- -10.17369 -10.17279 -9.43653 -7.20044 -7.19086 Alpha occ. eigenvalues -- -7.19031 -0.91464 -0.82470 -0.80251 -0.77756 Alpha occ. eigenvalues -- -0.76644 -0.71856 -0.67233 -0.64170 -0.58756 Alpha occ. eigenvalues -- -0.56495 -0.50762 -0.50747 -0.48005 -0.47669 Alpha occ. eigenvalues -- -0.46873 -0.44155 -0.44055 -0.42276 -0.39935 Alpha occ. eigenvalues -- -0.39148 -0.38620 -0.37854 -0.37319 -0.36121 Alpha occ. eigenvalues -- -0.35698 -0.33187 -0.30336 -0.29700 -0.27650 Alpha occ. eigenvalues -- -0.25613 -0.24319 -0.21700 Alpha virt. eigenvalues -- 0.01410 0.03678 0.04423 0.08326 0.10250 Alpha virt. eigenvalues -- 0.10820 0.11907 0.12251 0.13104 0.15879 Alpha virt. eigenvalues -- 0.16076 0.16356 0.17318 0.18771 0.18810 Alpha virt. eigenvalues -- 0.20530 0.20598 0.21453 0.22975 0.23833 Alpha virt. eigenvalues -- 0.25815 0.27246 0.28263 0.28520 0.31129 Alpha virt. eigenvalues -- 0.32322 0.40386 0.42409 0.43790 0.44530 Alpha virt. eigenvalues -- 0.48353 0.48578 0.48716 0.50371 0.50801 Alpha virt. eigenvalues -- 0.51809 0.52639 0.55058 0.56777 0.57506 Alpha virt. eigenvalues -- 0.58344 0.59844 0.60783 0.60906 0.62259 Alpha virt. eigenvalues -- 0.64360 0.66631 0.66842 0.68279 0.68530 Alpha virt. eigenvalues -- 0.68816 0.70358 0.70902 0.73516 0.73872 Alpha virt. eigenvalues -- 0.77972 0.79391 0.80143 0.81463 0.83328 Alpha virt. eigenvalues -- 0.83859 0.84300 0.85607 0.86446 0.86745 Alpha virt. eigenvalues -- 0.87534 0.89011 0.90268 0.90346 0.91369 Alpha virt. eigenvalues -- 0.92009 0.92363 0.94605 0.94945 0.97194 Alpha virt. eigenvalues -- 0.98220 1.00503 1.01224 1.04630 1.08661 Alpha virt. eigenvalues -- 1.10327 1.12063 1.12562 1.15094 1.16046 Alpha virt. eigenvalues -- 1.19077 1.20973 1.26750 1.32067 1.34728 Alpha virt. eigenvalues -- 1.35879 1.37640 1.39680 1.42603 1.46140 Alpha virt. eigenvalues -- 1.47933 1.53390 1.58291 1.65876 1.69617 Alpha virt. eigenvalues -- 1.70227 1.73736 1.73997 1.75929 1.78259 Alpha virt. eigenvalues -- 1.78273 1.80772 1.82395 1.83697 1.86022 Alpha virt. eigenvalues -- 1.86853 1.87946 1.89770 1.89850 1.91491 Alpha virt. eigenvalues -- 1.93254 1.94048 1.97738 1.97902 2.00203 Alpha virt. eigenvalues -- 2.02048 2.03994 2.04911 2.07775 2.09321 Alpha virt. eigenvalues -- 2.11523 2.16695 2.16879 2.18193 2.18436 Alpha virt. eigenvalues -- 2.20295 2.22694 2.23488 2.23861 2.26154 Alpha virt. eigenvalues -- 2.29771 2.32863 2.33126 2.36145 2.39471 Alpha virt. eigenvalues -- 2.40397 2.40770 2.43062 2.44608 2.45684 Alpha virt. eigenvalues -- 2.47496 2.48905 2.49591 2.51374 2.52898 Alpha virt. eigenvalues -- 2.55695 2.56925 2.57916 2.59026 2.63571 Alpha virt. eigenvalues -- 2.64641 2.65526 2.65684 2.69002 2.69948 Alpha virt. eigenvalues -- 2.72125 2.78338 2.78421 2.78638 2.79266 Alpha virt. eigenvalues -- 2.79935 2.84798 2.85485 2.90373 2.93281 Alpha virt. eigenvalues -- 2.93881 2.96485 3.01089 3.09919 3.17274 Alpha virt. eigenvalues -- 3.22010 3.23330 3.26105 3.27374 3.28143 Alpha virt. eigenvalues -- 3.30217 3.32496 3.37432 3.40626 3.42415 Alpha virt. eigenvalues -- 3.45797 3.46071 3.63197 3.64973 4.15677 Alpha virt. eigenvalues -- 4.25207 4.33380 4.36768 4.37387 4.42630 Alpha virt. eigenvalues -- 4.49198 4.52306 4.55133 4.70306 4.72069 Alpha virt. eigenvalues -- 4.91156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856275 -0.000157 0.004067 -0.032985 -0.017796 0.373793 2 C -0.000157 4.837918 0.372619 -0.031114 -0.009216 0.003889 3 C 0.004067 0.372619 4.945611 0.384386 -0.034479 -0.034608 4 C -0.032985 -0.031114 0.384386 5.036369 0.348241 0.375599 5 C -0.017796 -0.009216 -0.034479 0.348241 5.036369 -0.033446 6 C 0.373793 0.003889 -0.034608 0.375599 -0.033446 4.940035 7 C 0.000708 -0.046737 -0.028146 -0.034479 0.384386 0.002178 8 C -0.000018 0.711879 -0.046737 -0.009216 -0.031114 0.000560 9 C 0.690713 -0.000018 0.000708 -0.017796 -0.032985 -0.049673 10 C -0.049673 0.000560 0.002178 -0.033446 0.375599 -0.024459 11 C -0.005013 -0.008324 -0.032481 0.168288 0.168288 -0.033850 12 Cl 0.000201 -0.024011 -0.007595 -0.052778 -0.052778 0.002753 13 H 0.371111 0.000002 -0.000169 0.004019 0.000068 -0.048655 14 H 0.000002 0.369087 -0.051038 0.004358 0.000094 -0.000158 15 H -0.000106 -0.033005 0.361931 -0.032954 0.005211 -0.002981 16 H 0.000278 -0.036238 0.372279 -0.036844 -0.002415 -0.006583 17 H -0.037168 0.000077 -0.008299 -0.032255 -0.005786 0.368952 18 H -0.030784 0.000016 -0.002624 -0.036641 0.006132 0.367092 19 H -0.000020 -0.003161 0.001282 -0.002415 -0.036844 0.000144 20 H -0.000013 0.001858 0.000414 0.005211 -0.032954 -0.000146 21 H 0.000000 -0.035710 0.006322 0.000094 0.004358 0.000004 22 H -0.038443 0.000000 0.000006 0.000068 0.004019 0.005947 23 H -0.006929 -0.000012 0.000256 -0.005786 -0.032255 0.002333 24 H 0.003954 -0.000013 -0.000119 0.006132 -0.036641 0.000206 25 H 0.006906 -0.000193 0.001222 -0.025715 -0.025715 -0.006819 7 8 9 10 11 12 1 C 0.000708 -0.000018 0.690713 -0.049673 -0.005013 0.000201 2 C -0.046737 0.711879 -0.000018 0.000560 -0.008324 -0.024011 3 C -0.028146 -0.046737 0.000708 0.002178 -0.032481 -0.007595 4 C -0.034479 -0.009216 -0.017796 -0.033446 0.168288 -0.052778 5 C 0.384386 -0.031114 -0.032985 0.375599 0.168288 -0.052778 6 C 0.002178 0.000560 -0.049673 -0.024459 -0.033850 0.002753 7 C 4.945611 0.372619 0.004067 -0.034608 -0.032481 -0.007595 8 C 0.372619 4.837918 -0.000157 0.003889 -0.008324 -0.024011 9 C 0.004067 -0.000157 4.856275 0.373793 -0.005013 0.000201 10 C -0.034608 0.003889 0.373793 4.940035 -0.033850 0.002753 11 C -0.032481 -0.008324 -0.005013 -0.033850 5.441851 0.244372 12 Cl -0.007595 -0.024011 0.000201 0.002753 0.244372 17.008731 13 H 0.000006 0.000000 -0.038443 0.005947 0.000338 0.000004 14 H 0.006322 -0.035710 0.000000 0.000004 0.000248 0.000379 15 H 0.000414 0.001858 -0.000013 -0.000146 -0.012191 0.005561 16 H 0.001282 -0.003161 -0.000020 0.000144 0.006046 0.000174 17 H 0.000256 -0.000012 -0.006929 0.002333 0.007008 -0.000134 18 H -0.000119 -0.000013 0.003954 0.000206 -0.008619 0.000263 19 H 0.372279 -0.036238 0.000278 -0.006583 0.006046 0.000174 20 H 0.361931 -0.033005 -0.000106 -0.002981 -0.012191 0.005561 21 H -0.051038 0.369087 0.000002 -0.000158 0.000248 0.000379 22 H -0.000169 0.000002 0.371111 -0.048655 0.000338 0.000004 23 H -0.008299 0.000077 -0.037168 0.368952 0.007008 -0.000134 24 H -0.002624 0.000016 -0.030784 0.367092 -0.008619 0.000263 25 H 0.001222 -0.000193 0.006906 -0.006819 0.387550 -0.046166 13 14 15 16 17 18 1 C 0.371111 0.000002 -0.000106 0.000278 -0.037168 -0.030784 2 C 0.000002 0.369087 -0.033005 -0.036238 0.000077 0.000016 3 C -0.000169 -0.051038 0.361931 0.372279 -0.008299 -0.002624 4 C 0.004019 0.004358 -0.032954 -0.036844 -0.032255 -0.036641 5 C 0.000068 0.000094 0.005211 -0.002415 -0.005786 0.006132 6 C -0.048655 -0.000158 -0.002981 -0.006583 0.368952 0.367092 7 C 0.000006 0.006322 0.000414 0.001282 0.000256 -0.000119 8 C 0.000000 -0.035710 0.001858 -0.003161 -0.000012 -0.000013 9 C -0.038443 0.000000 -0.000013 -0.000020 -0.006929 0.003954 10 C 0.005947 0.000004 -0.000146 0.000144 0.002333 0.000206 11 C 0.000338 0.000248 -0.012191 0.006046 0.007008 -0.008619 12 Cl 0.000004 0.000379 0.005561 0.000174 -0.000134 0.000263 13 H 0.637133 0.000000 0.000004 -0.000002 0.002874 -0.006285 14 H 0.000000 0.645091 -0.004290 0.001132 -0.000005 0.000003 15 H 0.000004 -0.004290 0.639250 -0.042661 -0.000503 0.003965 16 H -0.000002 0.001132 -0.042661 0.634230 0.006617 -0.000893 17 H 0.002874 -0.000005 -0.000503 0.006617 0.634242 -0.042995 18 H -0.006285 0.000003 0.003965 -0.000893 -0.042995 0.645133 19 H 0.000000 -0.000161 -0.000045 0.000190 -0.000017 -0.000003 20 H 0.000000 -0.000140 0.000060 -0.000045 -0.000003 0.000005 21 H 0.000000 -0.010065 -0.000140 -0.000161 0.000000 0.000000 22 H -0.009256 0.000000 0.000000 0.000000 -0.000175 -0.000147 23 H -0.000175 0.000000 -0.000003 -0.000017 0.000695 -0.000080 24 H -0.000147 0.000000 0.000005 -0.000003 -0.000080 0.000029 25 H -0.000161 0.000007 0.000420 -0.000066 0.000171 0.000940 19 20 21 22 23 24 1 C -0.000020 -0.000013 0.000000 -0.038443 -0.006929 0.003954 2 C -0.003161 0.001858 -0.035710 0.000000 -0.000012 -0.000013 3 C 0.001282 0.000414 0.006322 0.000006 0.000256 -0.000119 4 C -0.002415 0.005211 0.000094 0.000068 -0.005786 0.006132 5 C -0.036844 -0.032954 0.004358 0.004019 -0.032255 -0.036641 6 C 0.000144 -0.000146 0.000004 0.005947 0.002333 0.000206 7 C 0.372279 0.361931 -0.051038 -0.000169 -0.008299 -0.002624 8 C -0.036238 -0.033005 0.369087 0.000002 0.000077 0.000016 9 C 0.000278 -0.000106 0.000002 0.371111 -0.037168 -0.030784 10 C -0.006583 -0.002981 -0.000158 -0.048655 0.368952 0.367092 11 C 0.006046 -0.012191 0.000248 0.000338 0.007008 -0.008619 12 Cl 0.000174 0.005561 0.000379 0.000004 -0.000134 0.000263 13 H 0.000000 0.000000 0.000000 -0.009256 -0.000175 -0.000147 14 H -0.000161 -0.000140 -0.010065 0.000000 0.000000 0.000000 15 H -0.000045 0.000060 -0.000140 0.000000 -0.000003 0.000005 16 H 0.000190 -0.000045 -0.000161 0.000000 -0.000017 -0.000003 17 H -0.000017 -0.000003 0.000000 -0.000175 0.000695 -0.000080 18 H -0.000003 0.000005 0.000000 -0.000147 -0.000080 0.000029 19 H 0.634230 -0.042661 0.001132 -0.000002 0.006617 -0.000893 20 H -0.042661 0.639250 -0.004290 0.000004 -0.000503 0.003965 21 H 0.001132 -0.004290 0.645091 0.000000 -0.000005 0.000003 22 H -0.000002 0.000004 0.000000 0.637133 0.002874 -0.006285 23 H 0.006617 -0.000503 -0.000005 0.002874 0.634242 -0.042995 24 H -0.000893 0.003965 0.000003 -0.006285 -0.042995 0.645133 25 H -0.000066 0.000420 0.000007 -0.000161 0.000171 0.000940 25 1 C 0.006906 2 C -0.000193 3 C 0.001222 4 C -0.025715 5 C -0.025715 6 C -0.006819 7 C 0.001222 8 C -0.000193 9 C 0.006906 10 C -0.006819 11 C 0.387550 12 Cl -0.046166 13 H -0.000161 14 H 0.000007 15 H 0.000420 16 H -0.000066 17 H 0.000171 18 H 0.000940 19 H -0.000066 20 H 0.000420 21 H 0.000007 22 H -0.000161 23 H 0.000171 24 H 0.000940 25 H 0.551949 Mulliken atomic charges: 1 1 C -0.088903 2 C -0.069994 3 C -0.206985 4 C 0.051661 5 C 0.051661 6 C -0.202107 7 C -0.206985 8 C -0.069994 9 C -0.088903 10 C -0.202107 11 C -0.236673 12 Cl -0.056570 13 H 0.081787 14 H 0.074842 15 H 0.110363 16 H 0.106736 17 H 0.111134 18 H 0.101465 19 H 0.106736 20 H 0.110363 21 H 0.074842 22 H 0.081787 23 H 0.111134 24 H 0.101465 25 H 0.153246 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007117 2 C 0.004848 3 C 0.010113 4 C 0.051661 5 C 0.051661 6 C 0.010493 7 C 0.010113 8 C 0.004848 9 C -0.007117 10 C 0.010493 11 C -0.083427 12 Cl -0.056570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.0339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3658 Y= 1.7402 Z= 0.0000 Tot= 2.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2174 YY= -78.0518 ZZ= -73.9804 XY= -3.3439 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4676 YY= -0.3019 ZZ= 3.7695 XY= -3.3439 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0378 YYY= -7.1137 ZZZ= 0.0000 XYY= -2.2776 XXY= 4.4797 XXZ= 0.0000 XZZ= 0.7595 YZZ= -0.4228 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -568.8898 YYYY= -1428.0790 ZZZZ= -621.5925 XXXY= 13.4846 XXXZ= 0.0000 YYYX= -12.9549 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -344.7923 XXZZ= -194.6064 YYZZ= -329.0546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.5512 N-N= 8.252385114438D+02 E-N=-3.732253979248D+03 KE= 8.817756377130D+02 Symmetry A' KE= 6.483998380315D+02 Symmetry A" KE= 2.333757996815D+02 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 -0.004762938 -0.015077146 -0.007783535 2 6 0.013094819 0.015267478 -0.002375515 3 6 0.000569825 0.004220597 -0.013799428 4 6 0.002220716 -0.005471037 -0.000036682 5 6 0.002220716 -0.005471037 0.000036682 6 6 0.002084114 -0.004182544 -0.013277657 7 6 0.000569825 0.004220597 0.013799428 8 6 0.013094819 0.015267478 0.002375515 9 6 -0.004762938 -0.015077146 0.007783535 10 6 0.002084114 -0.004182544 0.013277657 11 6 -0.002802567 0.008008757 0.000000000 12 17 -0.026170088 0.000655333 0.000000000 13 1 0.000913353 0.001330608 0.005268768 14 1 -0.000242936 -0.002452366 0.005393249 15 1 0.004902366 -0.001031659 0.005235145 16 1 -0.007382673 -0.001254930 0.003274227 17 1 -0.005547956 0.004271738 0.001171029 18 1 0.002991565 -0.001019683 0.006459403 19 1 -0.007382673 -0.001254930 -0.003274227 20 1 0.004902366 -0.001031659 -0.005235145 21 1 -0.000242936 -0.002452366 -0.005393249 22 1 0.000913353 0.001330608 -0.005268768 23 1 -0.005547956 0.004271738 -0.001171029 24 1 0.002991565 -0.001019683 -0.006459403 25 1 0.011292143 0.002133801 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026170088 RMS 0.007106777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017465868 RMS 0.006190057 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.00917 0.01084 0.01235 0.01571 Eigenvalues --- 0.01586 0.01865 0.01908 0.02019 0.02095 Eigenvalues --- 0.02636 0.02963 0.03274 0.03862 0.04240 Eigenvalues --- 0.04391 0.04469 0.05605 0.05854 0.05906 Eigenvalues --- 0.05921 0.06949 0.09538 0.09548 0.09715 Eigenvalues --- 0.09753 0.09793 0.09917 0.10115 0.10231 Eigenvalues --- 0.11209 0.11341 0.14775 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.17676 0.18103 0.19001 Eigenvalues --- 0.21679 0.21690 0.22011 0.23113 0.27595 Eigenvalues --- 0.29460 0.29840 0.30470 0.31004 0.31569 Eigenvalues --- 0.32282 0.32282 0.32307 0.32307 0.32315 Eigenvalues --- 0.32315 0.32395 0.32459 0.32459 0.33099 Eigenvalues --- 0.33176 0.33420 0.34017 0.34163 0.34163 Eigenvalues --- 0.34301 0.34301 0.56136 0.56566 RFO step: Lambda=-3.44670903D-02 EMin= 8.59387861D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.09601759 RMS(Int)= 0.00587806 Iteration 2 RMS(Cart)= 0.00625900 RMS(Int)= 0.00080051 Iteration 3 RMS(Cart)= 0.00003505 RMS(Int)= 0.00080022 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080022 ClnCor: largest displacement from symmetrization is 5.59D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81256 0.01258 0.00000 0.03564 0.03531 2.84787 R2 2.51373 0.00390 0.00000 0.00925 0.00864 2.52237 R3 2.06826 -0.00409 0.00000 -0.01043 -0.01043 2.05782 R4 2.80729 0.01678 0.00000 0.03694 0.03695 2.84424 R5 2.51467 0.00449 0.00000 0.00030 0.00032 2.51499 R6 2.07055 -0.00485 0.00000 -0.01241 -0.01241 2.05814 R7 2.84144 0.01472 0.00000 0.04573 0.04572 2.88716 R8 2.10285 -0.00716 0.00000 -0.01928 -0.01928 2.08357 R9 2.10331 -0.00737 0.00000 -0.01983 -0.01983 2.08347 R10 2.86699 -0.00056 0.00000 0.00535 0.00304 2.87003 R11 2.85185 0.01456 0.00000 0.03735 0.03764 2.88949 R12 2.85555 0.00973 0.00000 0.02654 0.02799 2.88354 R13 2.84144 0.01472 0.00000 0.04573 0.04572 2.88716 R14 2.85185 0.01456 0.00000 0.03735 0.03764 2.88949 R15 2.85555 0.00973 0.00000 0.02654 0.02799 2.88354 R16 2.10271 -0.00639 0.00000 -0.01720 -0.01720 2.08551 R17 2.10012 -0.00716 0.00000 -0.01918 -0.01918 2.08094 R18 2.80729 0.01678 0.00000 0.03694 0.03695 2.84424 R19 2.10331 -0.00737 0.00000 -0.01983 -0.01983 2.08347 R20 2.10285 -0.00716 0.00000 -0.01928 -0.01928 2.08357 R21 2.07055 -0.00485 0.00000 -0.01241 -0.01241 2.05814 R22 2.81256 0.01258 0.00000 0.03564 0.03531 2.84787 R23 2.06826 -0.00409 0.00000 -0.01043 -0.01043 2.05782 R24 2.10271 -0.00639 0.00000 -0.01720 -0.01720 2.08551 R25 2.10012 -0.00716 0.00000 -0.01918 -0.01918 2.08094 R26 3.36733 0.00995 0.00000 0.03084 0.03084 3.39817 R27 2.07301 -0.01003 0.00000 -0.02576 -0.02576 2.04726 A1 2.14064 -0.00421 0.00000 -0.00967 -0.01015 2.13049 A2 2.02584 0.00590 0.00000 0.02361 0.02385 2.04969 A3 2.11647 -0.00169 0.00000 -0.01395 -0.01371 2.10276 A4 2.17104 -0.00325 0.00000 -0.01312 -0.01373 2.15730 A5 2.00709 0.00514 0.00000 0.02397 0.02423 2.03131 A6 2.10504 -0.00189 0.00000 -0.01076 -0.01050 2.09454 A7 1.98554 0.00535 0.00000 0.04474 0.04329 2.02883 A8 1.92045 0.00103 0.00000 0.01540 0.01404 1.93449 A9 1.88940 -0.00265 0.00000 -0.02604 -0.02507 1.86433 A10 1.89676 0.00051 0.00000 0.01661 0.01560 1.91236 A11 1.93008 -0.00541 0.00000 -0.05213 -0.05162 1.87847 A12 1.83578 0.00082 0.00000 -0.00227 -0.00212 1.83366 A13 2.08984 -0.00115 0.00000 -0.01408 -0.01412 2.07572 A14 1.97859 0.00279 0.00000 -0.00098 -0.00161 1.97699 A15 2.07785 0.00837 0.00000 0.07170 0.07211 2.14997 A16 2.06023 -0.00310 0.00000 -0.00766 -0.00793 2.05231 A17 2.03884 -0.00998 0.00000 -0.04952 -0.04962 1.98922 A18 2.08984 -0.00115 0.00000 -0.01408 -0.01412 2.07572 A19 2.06023 -0.00310 0.00000 -0.00766 -0.00793 2.05231 A20 1.97859 0.00279 0.00000 -0.00098 -0.00161 1.97699 A21 2.07785 0.00837 0.00000 0.07170 0.07211 2.14997 A22 2.03884 -0.00998 0.00000 -0.04952 -0.04962 1.98922 A23 1.96363 0.00823 0.00000 0.02627 0.02678 1.99041 A24 1.89201 -0.00090 0.00000 0.00031 0.00037 1.89239 A25 1.93418 -0.00274 0.00000 -0.00239 -0.00275 1.93143 A26 1.92573 -0.00508 0.00000 -0.02792 -0.02799 1.89774 A27 1.90784 -0.00133 0.00000 0.00222 0.00181 1.90965 A28 1.83622 0.00125 0.00000 -0.00082 -0.00082 1.83539 A29 1.98554 0.00535 0.00000 0.04474 0.04329 2.02883 A30 1.93008 -0.00541 0.00000 -0.05213 -0.05162 1.87847 A31 1.89676 0.00051 0.00000 0.01661 0.01560 1.91236 A32 1.88940 -0.00265 0.00000 -0.02604 -0.02507 1.86433 A33 1.92045 0.00103 0.00000 0.01540 0.01404 1.93449 A34 1.83578 0.00082 0.00000 -0.00227 -0.00212 1.83366 A35 2.17104 -0.00325 0.00000 -0.01312 -0.01373 2.15730 A36 2.10504 -0.00189 0.00000 -0.01076 -0.01050 2.09454 A37 2.00709 0.00514 0.00000 0.02397 0.02423 2.03131 A38 2.14064 -0.00421 0.00000 -0.00967 -0.01015 2.13049 A39 2.11647 -0.00169 0.00000 -0.01395 -0.01371 2.10276 A40 2.02584 0.00590 0.00000 0.02361 0.02385 2.04969 A41 1.96363 0.00823 0.00000 0.02627 0.02678 1.99041 A42 1.92573 -0.00508 0.00000 -0.02792 -0.02799 1.89774 A43 1.90784 -0.00133 0.00000 0.00222 0.00181 1.90965 A44 1.89201 -0.00090 0.00000 0.00031 0.00037 1.89239 A45 1.93418 -0.00274 0.00000 -0.00239 -0.00275 1.93143 A46 1.83622 0.00125 0.00000 -0.00082 -0.00082 1.83539 A47 2.04739 0.01747 0.00000 0.11292 0.10995 2.15734 A48 2.14621 -0.00327 0.00000 -0.05044 -0.05114 2.09507 A49 2.04739 0.01747 0.00000 0.11292 0.10995 2.15734 A50 2.14621 -0.00327 0.00000 -0.05044 -0.05114 2.09507 A51 1.90194 -0.01535 0.00000 -0.07031 -0.06761 1.83434 D1 -0.51578 0.00127 0.00000 0.01664 0.01649 -0.49930 D2 1.61874 -0.00039 0.00000 -0.00125 -0.00123 1.61751 D3 -2.65767 -0.00090 0.00000 -0.00335 -0.00350 -2.66116 D4 2.64899 0.00146 0.00000 0.01722 0.01713 2.66613 D5 -1.49966 -0.00020 0.00000 -0.00068 -0.00058 -1.50024 D6 0.50711 -0.00071 0.00000 -0.00277 -0.00285 0.50426 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11723 0.00010 0.00000 0.00012 0.00018 -3.11705 D9 3.11723 -0.00010 0.00000 -0.00012 -0.00018 3.11705 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.29020 -0.00364 0.00000 -0.06614 -0.06685 0.22335 D12 2.42309 0.00158 0.00000 -0.00127 -0.00130 2.42180 D13 -1.86267 0.00164 0.00000 -0.01018 -0.01039 -1.87306 D14 -2.85842 -0.00368 0.00000 -0.05203 -0.05244 -2.91086 D15 -0.72553 0.00154 0.00000 0.01284 0.01311 -0.71242 D16 1.27189 0.00160 0.00000 0.00393 0.00402 1.27591 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.13419 -0.00002 0.00000 0.01499 0.01504 -3.13396 D19 -3.13419 0.00002 0.00000 -0.01499 -0.01504 3.13396 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.27542 0.00300 0.00000 0.06233 0.06304 -0.21238 D22 -2.83729 0.00643 0.00000 0.10288 0.10354 -2.73375 D23 0.94420 0.00850 0.00000 0.09121 0.09065 1.03485 D24 -2.42133 -0.00239 0.00000 -0.00071 -0.00059 -2.42192 D25 1.29998 0.00104 0.00000 0.03984 0.03991 1.33990 D26 -1.20171 0.00310 0.00000 0.02817 0.02703 -1.17469 D27 1.85512 -0.00070 0.00000 0.02109 0.02129 1.87641 D28 -0.70675 0.00273 0.00000 0.06164 0.06179 -0.64495 D29 3.07474 0.00479 0.00000 0.04997 0.04891 3.12365 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.53538 0.00165 0.00000 0.04040 0.04032 -2.49506 D32 2.53538 -0.00165 0.00000 -0.04040 -0.04032 2.49506 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.06233 -0.00334 0.00000 -0.05668 -0.05653 3.00580 D35 0.94696 -0.00423 0.00000 -0.05527 -0.05500 0.89196 D36 -1.06424 -0.00212 0.00000 -0.03987 -0.03960 -1.10383 D37 0.48988 -0.00063 0.00000 -0.01452 -0.01436 0.47553 D38 -1.62549 -0.00152 0.00000 -0.01311 -0.01283 -1.63831 D39 2.64650 0.00059 0.00000 0.00229 0.00258 2.64908 D40 -0.70400 0.00165 0.00000 0.00139 0.00085 -0.70314 D41 -2.81937 0.00076 0.00000 0.00281 0.00238 -2.81698 D42 1.45262 0.00287 0.00000 0.01821 0.01779 1.47041 D43 -0.03586 0.01605 0.00000 0.12944 0.13161 0.09575 D44 2.41538 0.00897 0.00000 0.09448 0.09259 2.50797 D45 -2.51607 0.01334 0.00000 0.09809 0.10113 -2.41494 D46 -0.06484 0.00627 0.00000 0.06312 0.06211 -0.00272 D47 0.27542 -0.00300 0.00000 -0.06233 -0.06304 0.21238 D48 -1.85512 0.00070 0.00000 -0.02109 -0.02129 -1.87641 D49 2.42133 0.00239 0.00000 0.00071 0.00059 2.42192 D50 2.83729 -0.00643 0.00000 -0.10288 -0.10354 2.73375 D51 0.70675 -0.00273 0.00000 -0.06164 -0.06179 0.64495 D52 -1.29998 -0.00104 0.00000 -0.03984 -0.03991 -1.33990 D53 -0.94420 -0.00850 0.00000 -0.09121 -0.09065 -1.03485 D54 -3.07474 -0.00479 0.00000 -0.04997 -0.04891 -3.12365 D55 1.20171 -0.00310 0.00000 -0.02817 -0.02703 1.17469 D56 -0.48988 0.00063 0.00000 0.01452 0.01436 -0.47553 D57 1.62549 0.00152 0.00000 0.01311 0.01283 1.63831 D58 -2.64650 -0.00059 0.00000 -0.00229 -0.00258 -2.64908 D59 -3.06233 0.00334 0.00000 0.05668 0.05653 -3.00580 D60 -0.94696 0.00423 0.00000 0.05527 0.05500 -0.89196 D61 1.06424 0.00212 0.00000 0.03987 0.03960 1.10383 D62 0.70400 -0.00165 0.00000 -0.00139 -0.00085 0.70314 D63 2.81937 -0.00076 0.00000 -0.00281 -0.00238 2.81698 D64 -1.45262 -0.00287 0.00000 -0.01821 -0.01779 -1.47041 D65 0.03586 -0.01605 0.00000 -0.12944 -0.13161 -0.09575 D66 -2.41538 -0.00897 0.00000 -0.09448 -0.09259 -2.50797 D67 2.51607 -0.01334 0.00000 -0.09809 -0.10113 2.41494 D68 0.06484 -0.00627 0.00000 -0.06312 -0.06211 0.00272 D69 -0.29020 0.00364 0.00000 0.06614 0.06685 -0.22335 D70 2.85842 0.00368 0.00000 0.05203 0.05244 2.91086 D71 1.86267 -0.00164 0.00000 0.01018 0.01039 1.87306 D72 -1.27189 -0.00160 0.00000 -0.00393 -0.00402 -1.27591 D73 -2.42309 -0.00158 0.00000 0.00127 0.00130 -2.42180 D74 0.72553 -0.00154 0.00000 -0.01284 -0.01311 0.71242 D75 0.51578 -0.00127 0.00000 -0.01664 -0.01649 0.49930 D76 -1.61874 0.00039 0.00000 0.00125 0.00123 -1.61751 D77 2.65767 0.00090 0.00000 0.00335 0.00350 2.66116 D78 -2.64899 -0.00146 0.00000 -0.01722 -0.01713 -2.66613 D79 1.49966 0.00020 0.00000 0.00068 0.00058 1.50024 D80 -0.50711 0.00071 0.00000 0.00277 0.00285 -0.50426 Item Value Threshold Converged? Maximum Force 0.017466 0.000450 NO RMS Force 0.006190 0.000300 NO Maximum Displacement 0.774988 0.001800 NO RMS Displacement 0.097105 0.001200 NO Predicted change in Energy=-2.198000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187205 -2.780782 -0.667391 2 6 0 1.255149 2.076525 -0.665439 3 6 0 0.869821 0.883645 -1.498449 4 6 0 0.180692 -0.262265 -0.759378 5 6 0 0.180692 -0.262265 0.759378 6 6 0 0.322859 -1.609982 -1.467511 7 6 0 0.869821 0.883645 1.498449 8 6 0 1.255149 2.076525 0.665438 9 6 0 -0.187205 -2.780782 0.667391 10 6 0 0.322859 -1.609982 1.467511 11 6 0 -1.132397 -0.096346 0.000000 12 17 0 -2.097255 1.421118 0.000000 13 1 0 -0.540801 -3.650095 -1.219736 14 1 0 1.538195 2.976175 -1.210140 15 1 0 0.254805 1.189679 -2.360877 16 1 0 1.800342 0.486578 -1.936666 17 1 0 1.389395 -1.780508 -1.694146 18 1 0 -0.175936 -1.562655 -2.448107 19 1 0 1.800342 0.486579 1.936666 20 1 0 0.254805 1.189679 2.360877 21 1 0 1.538195 2.976175 1.210140 22 1 0 -0.540801 -3.650095 1.219736 23 1 0 1.389395 -1.780508 1.694146 24 1 0 -0.175936 -1.562655 2.448107 25 1 0 -1.863614 -0.895716 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.066934 0.000000 3 C 3.903331 1.505107 0.000000 4 C 2.546908 2.575503 1.527821 0.000000 5 C 2.917867 2.941852 2.624079 1.518755 0.000000 6 C 1.507027 3.886234 2.553096 1.529054 2.606834 7 C 4.385909 2.500770 2.996899 2.624079 1.527821 8 C 5.239299 1.330877 2.500770 2.941852 2.575503 9 C 1.334782 5.239299 4.385909 2.917867 2.546908 10 C 2.487719 4.359927 3.913344 2.606834 1.529054 11 C 2.923183 3.296142 2.686003 1.525905 1.525905 12 Cl 4.663654 3.480083 3.367160 2.932486 2.932486 13 H 1.088953 6.027176 4.756294 3.494263 3.989340 14 H 6.034413 1.089122 2.215520 3.540268 4.026078 15 H 4.339104 2.159096 1.102580 2.162968 3.442328 16 H 4.029522 2.107412 1.102527 2.137765 3.233061 17 H 2.130831 3.994116 2.721391 2.154024 3.128227 18 H 2.157524 4.297620 2.824861 2.161019 3.479390 19 H 4.626781 3.097759 3.580999 3.233061 2.137765 20 H 5.013017 3.308439 3.919988 3.442328 2.162968 21 H 6.296403 2.099352 3.487386 4.026078 3.540268 22 H 2.107601 6.290746 5.471123 3.989340 3.494263 23 H 3.010494 4.523534 4.190505 3.128227 2.154024 24 H 3.345189 4.998579 4.759548 3.479390 2.161019 25 H 2.609451 4.359324 3.589310 2.270926 2.270926 6 7 8 9 10 6 C 0.000000 7 C 3.913344 0.000000 8 C 4.359927 1.505107 0.000000 9 C 2.487719 3.903331 5.066934 0.000000 10 C 2.935022 2.553096 3.886234 1.507027 0.000000 11 C 2.561728 2.686003 3.296142 2.923183 2.561728 12 Cl 4.147060 3.367160 3.480083 4.663654 4.147060 13 H 2.229207 5.471123 6.290746 2.107601 3.482709 14 H 4.751433 3.487386 2.099352 6.296403 5.447907 15 H 2.939529 3.919988 3.308439 5.013017 4.743341 16 H 2.607418 3.580999 3.097759 4.626781 4.262270 17 H 1.103604 4.190505 4.523534 3.010494 3.341056 18 H 1.101183 4.759548 4.998579 3.345189 3.947544 19 H 4.262270 1.102527 2.107412 4.029522 2.607418 20 H 4.743341 1.102580 2.159096 4.339104 2.939529 21 H 5.447907 2.215520 1.089122 6.034413 4.751433 22 H 3.482709 4.756294 6.027176 1.088953 2.229207 23 H 3.341056 2.721391 3.994116 2.130831 1.103604 24 H 3.947544 2.824861 4.297620 2.157524 1.101183 25 H 2.728448 3.589310 4.359324 2.609451 2.728448 11 12 13 14 15 11 C 0.000000 12 Cl 1.798234 0.000000 13 H 3.803534 5.443115 0.000000 14 H 4.246986 4.135111 6.944766 0.000000 15 H 3.025215 3.340582 5.035732 2.482510 0.000000 16 H 3.562504 4.451438 4.806975 2.606656 1.750140 17 H 3.473610 5.027650 2.728750 4.783559 3.248667 18 H 3.009669 4.311333 2.449373 5.007173 2.787200 19 H 3.562504 4.451438 5.705777 4.021094 4.620813 20 H 3.025215 3.340582 6.072658 4.194142 4.721754 21 H 4.246986 4.135111 7.357579 2.420279 4.194142 22 H 3.803534 5.443115 2.439471 7.357579 6.072658 23 H 3.473610 5.027650 3.963801 5.575218 5.152913 24 H 3.009669 4.311333 4.235989 6.076347 5.557626 25 H 1.083361 2.328585 3.290014 5.294175 3.796092 16 17 18 19 20 16 H 0.000000 17 H 2.316760 0.000000 18 H 2.892508 1.751051 0.000000 19 H 3.873333 4.300158 5.227932 0.000000 20 H 4.620813 5.152913 5.557626 1.750140 0.000000 21 H 4.021094 5.575218 6.076347 2.606656 2.482510 22 H 5.705777 3.963801 4.235989 4.806975 5.035732 23 H 4.300158 3.388291 4.433507 2.316760 3.248667 24 H 5.227932 4.433507 4.896214 2.892508 2.787200 25 H 4.368752 3.772938 3.047342 4.368752 3.796092 21 22 23 24 25 21 H 0.000000 22 H 6.944766 0.000000 23 H 4.783559 2.728750 0.000000 24 H 5.007173 2.449373 1.751051 0.000000 25 H 5.294175 3.290014 3.772938 3.047342 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073161 2.758338 0.667391 2 6 0 1.287072 -2.122603 0.665439 3 6 0 0.921917 -0.923395 1.498449 4 6 0 0.252211 0.233974 0.759378 5 6 0 0.252211 0.233974 -0.759378 6 6 0 0.417086 1.579102 1.467511 7 6 0 0.921917 -0.923395 -1.498449 8 6 0 1.287072 -2.122603 -0.665439 9 6 0 -0.073161 2.758338 -0.667391 10 6 0 0.417086 1.579102 -1.467511 11 6 0 -1.063490 0.090224 0.000000 12 17 0 -2.053802 -1.410752 0.000000 13 1 0 -0.412046 3.633490 1.219736 14 1 0 1.554906 -3.026899 1.210140 15 1 0 0.301827 -1.219012 2.360877 16 1 0 1.859001 -0.542077 1.936666 17 1 0 1.486347 1.731618 1.694146 18 1 0 -0.082436 1.540194 2.448107 19 1 0 1.859001 -0.542077 -1.936666 20 1 0 0.301827 -1.219012 -2.360877 21 1 0 1.554906 -3.026899 -1.210140 22 1 0 -0.412046 3.633490 -1.219736 23 1 0 1.486347 1.731618 -1.694146 24 1 0 -0.082436 1.540194 -2.448107 25 1 0 -1.781122 0.901812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1776771 0.7364223 0.6749997 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.1509532017 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.149173143 A.U. after 12 cycles Convg = 0.6803D-08 -V/T = 2.0064 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 0.000968009 -0.001631193 -0.001922389 2 6 -0.004218636 0.000795875 -0.001625885 3 6 -0.001512967 0.000983815 -0.002606593 4 6 -0.004704394 -0.004148040 0.000343846 5 6 -0.004704394 -0.004148040 -0.000343846 6 6 0.001253055 -0.002676859 -0.004433510 7 6 -0.001512967 0.000983815 0.002606593 8 6 -0.004218636 0.000795875 0.001625885 9 6 0.000968009 -0.001631193 0.001922389 10 6 0.001253055 -0.002676859 0.004433510 11 6 0.008243986 0.016873414 0.000000000 12 17 0.004040040 0.002228250 0.000000000 13 1 0.000266592 0.000469804 0.000910870 14 1 0.000819368 -0.001124829 0.000503661 15 1 0.000747075 0.000795912 0.002587833 16 1 -0.002065548 -0.001726506 -0.000808308 17 1 -0.000959441 0.000975318 0.000054315 18 1 -0.000119719 -0.000317992 0.001701892 19 1 -0.002065548 -0.001726506 0.000808308 20 1 0.000747075 0.000795912 -0.002587833 21 1 0.000819368 -0.001124829 -0.000503661 22 1 0.000266592 0.000469804 -0.000910870 23 1 -0.000959441 0.000975318 -0.000054315 24 1 -0.000119719 -0.000317992 -0.001701892 25 1 0.006769184 -0.003892271 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016873414 RMS 0.003045086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009123041 RMS 0.002484206 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-2.20D-02 R= 4.94D-01 Trust test= 4.94D-01 RLast= 5.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.00912 0.01071 0.01218 0.01552 Eigenvalues --- 0.01584 0.01847 0.01898 0.01999 0.02085 Eigenvalues --- 0.02862 0.02863 0.03181 0.03787 0.04094 Eigenvalues --- 0.04387 0.04389 0.05689 0.05885 0.05890 Eigenvalues --- 0.05915 0.08101 0.09492 0.09702 0.09739 Eigenvalues --- 0.09904 0.09996 0.10259 0.10328 0.10541 Eigenvalues --- 0.11546 0.11555 0.15628 0.15992 0.15994 Eigenvalues --- 0.15999 0.16158 0.17570 0.17938 0.20308 Eigenvalues --- 0.21074 0.21767 0.22013 0.25252 0.27576 Eigenvalues --- 0.29475 0.29750 0.30529 0.30707 0.31773 Eigenvalues --- 0.32105 0.32282 0.32300 0.32307 0.32315 Eigenvalues --- 0.32331 0.32431 0.32450 0.32459 0.33029 Eigenvalues --- 0.33252 0.33920 0.34126 0.34163 0.34268 Eigenvalues --- 0.34301 0.34580 0.56168 0.56660 RFO step: Lambda=-3.07264293D-03 EMin= 8.74442518D-03 Quartic linear search produced a step of -0.21096. Iteration 1 RMS(Cart)= 0.03370084 RMS(Int)= 0.00052971 Iteration 2 RMS(Cart)= 0.00066260 RMS(Int)= 0.00021276 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021276 ClnCor: largest displacement from symmetrization is 8.54D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84787 0.00086 -0.00745 0.01214 0.00477 2.85264 R2 2.52237 0.00173 -0.00182 0.00450 0.00281 2.52519 R3 2.05782 -0.00093 0.00220 -0.00524 -0.00304 2.05478 R4 2.84424 -0.00029 -0.00779 0.01218 0.00433 2.84857 R5 2.51499 0.00263 -0.00007 0.00535 0.00519 2.52018 R6 2.05814 -0.00097 0.00262 -0.00594 -0.00332 2.05482 R7 2.88716 -0.00335 -0.00965 0.00392 -0.00568 2.88148 R8 2.08357 -0.00222 0.00407 -0.01113 -0.00706 2.07651 R9 2.08347 -0.00081 0.00418 -0.00790 -0.00371 2.07976 R10 2.87003 0.00328 -0.00064 0.01462 0.01411 2.88415 R11 2.88949 0.00385 -0.00794 0.02127 0.01326 2.90276 R12 2.88354 -0.00854 -0.00590 -0.01675 -0.02275 2.86079 R13 2.88716 -0.00335 -0.00965 0.00392 -0.00568 2.88148 R14 2.88949 0.00385 -0.00794 0.02127 0.01326 2.90276 R15 2.88354 -0.00854 -0.00590 -0.01675 -0.02275 2.86079 R16 2.08551 -0.00108 0.00363 -0.00777 -0.00414 2.08137 R17 2.08094 -0.00148 0.00405 -0.00931 -0.00526 2.07567 R18 2.84424 -0.00029 -0.00779 0.01218 0.00433 2.84857 R19 2.08347 -0.00081 0.00418 -0.00790 -0.00371 2.07976 R20 2.08357 -0.00222 0.00407 -0.01113 -0.00706 2.07651 R21 2.05814 -0.00097 0.00262 -0.00594 -0.00332 2.05482 R22 2.84787 0.00086 -0.00745 0.01214 0.00477 2.85264 R23 2.05782 -0.00093 0.00220 -0.00524 -0.00304 2.05478 R24 2.08551 -0.00108 0.00363 -0.00777 -0.00414 2.08137 R25 2.08094 -0.00148 0.00405 -0.00931 -0.00526 2.07567 R26 3.39817 -0.00029 -0.00651 0.00835 0.00184 3.40001 R27 2.04726 -0.00169 0.00543 -0.01162 -0.00619 2.04107 A1 2.13049 0.00033 0.00214 0.00300 0.00499 2.13548 A2 2.04969 0.00036 -0.00503 0.00650 0.00150 2.05119 A3 2.10276 -0.00068 0.00289 -0.00919 -0.00627 2.09648 A4 2.15730 0.00151 0.00290 0.00327 0.00624 2.16355 A5 2.03131 -0.00072 -0.00511 0.00352 -0.00171 2.02961 A6 2.09454 -0.00079 0.00221 -0.00668 -0.00458 2.08996 A7 2.02883 -0.00326 -0.00913 -0.00482 -0.01358 2.01525 A8 1.93449 -0.00083 -0.00296 -0.00712 -0.00995 1.92454 A9 1.86433 0.00373 0.00529 0.01880 0.02392 1.88825 A10 1.91236 0.00221 -0.00329 0.00610 0.00285 1.91521 A11 1.87847 -0.00127 0.01089 -0.01560 -0.00480 1.87367 A12 1.83366 -0.00031 0.00045 0.00346 0.00393 1.83759 A13 2.07572 0.00186 0.00298 0.00315 0.00614 2.08186 A14 1.97699 -0.00041 0.00034 0.00668 0.00702 1.98401 A15 2.14997 -0.00850 -0.01521 -0.02874 -0.04370 2.10627 A16 2.05231 -0.00051 0.00167 -0.00047 0.00108 2.05339 A17 1.98922 0.00912 0.01047 0.01877 0.02918 2.01840 A18 2.07572 0.00186 0.00298 0.00315 0.00614 2.08186 A19 2.05231 -0.00051 0.00167 -0.00047 0.00108 2.05339 A20 1.97699 -0.00041 0.00034 0.00668 0.00702 1.98401 A21 2.14997 -0.00850 -0.01521 -0.02874 -0.04370 2.10627 A22 1.98922 0.00912 0.01047 0.01877 0.02918 2.01840 A23 1.99041 0.00081 -0.00565 0.01709 0.01101 2.00142 A24 1.89239 -0.00005 -0.00008 -0.00225 -0.00216 1.89023 A25 1.93143 -0.00025 0.00058 -0.00235 -0.00169 1.92974 A26 1.89774 -0.00119 0.00590 -0.01801 -0.01206 1.88568 A27 1.90965 0.00028 -0.00038 0.00260 0.00245 1.91210 A28 1.83539 0.00033 0.00017 0.00120 0.00133 1.83673 A29 2.02883 -0.00326 -0.00913 -0.00482 -0.01358 2.01525 A30 1.87847 -0.00127 0.01089 -0.01560 -0.00480 1.87367 A31 1.91236 0.00221 -0.00329 0.00610 0.00285 1.91521 A32 1.86433 0.00373 0.00529 0.01880 0.02392 1.88825 A33 1.93449 -0.00083 -0.00296 -0.00712 -0.00995 1.92454 A34 1.83366 -0.00031 0.00045 0.00346 0.00393 1.83759 A35 2.15730 0.00151 0.00290 0.00327 0.00624 2.16355 A36 2.09454 -0.00079 0.00221 -0.00668 -0.00458 2.08996 A37 2.03131 -0.00072 -0.00511 0.00352 -0.00171 2.02961 A38 2.13049 0.00033 0.00214 0.00300 0.00499 2.13548 A39 2.10276 -0.00068 0.00289 -0.00919 -0.00627 2.09648 A40 2.04969 0.00036 -0.00503 0.00650 0.00150 2.05119 A41 1.99041 0.00081 -0.00565 0.01709 0.01101 2.00142 A42 1.89774 -0.00119 0.00590 -0.01801 -0.01206 1.88568 A43 1.90965 0.00028 -0.00038 0.00260 0.00245 1.91210 A44 1.89239 -0.00005 -0.00008 -0.00225 -0.00216 1.89023 A45 1.93143 -0.00025 0.00058 -0.00235 -0.00169 1.92974 A46 1.83539 0.00033 0.00017 0.00120 0.00133 1.83673 A47 2.15734 -0.00022 -0.02320 0.01719 -0.00498 2.15235 A48 2.09507 -0.00712 0.01079 -0.03518 -0.02452 2.07055 A49 2.15734 -0.00022 -0.02320 0.01719 -0.00498 2.15235 A50 2.09507 -0.00712 0.01079 -0.03518 -0.02452 2.07055 A51 1.83434 0.00690 0.01426 0.01605 0.02970 1.86403 D1 -0.49930 0.00116 -0.00348 0.04146 0.03821 -0.46109 D2 1.61751 0.00014 0.00026 0.02810 0.02845 1.64597 D3 -2.66116 0.00038 0.00074 0.02698 0.02791 -2.63326 D4 2.66613 0.00079 -0.00361 0.02668 0.02315 2.68928 D5 -1.50024 -0.00023 0.00012 0.01332 0.01339 -1.48685 D6 0.50426 0.00001 0.00060 0.01220 0.01285 0.51711 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11705 -0.00040 -0.00004 -0.01544 -0.01555 -3.13260 D9 3.11705 0.00040 0.00004 0.01544 0.01555 3.13260 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.22335 -0.00078 0.01410 -0.00863 0.00550 0.22885 D12 2.42180 -0.00115 0.00027 -0.01046 -0.01013 2.41167 D13 -1.87306 0.00013 0.00219 0.00043 0.00265 -1.87041 D14 -2.91086 -0.00084 0.01106 -0.02559 -0.01455 -2.92541 D15 -0.71242 -0.00120 -0.00277 -0.02741 -0.03017 -0.74260 D16 1.27591 0.00007 -0.00085 -0.01653 -0.01740 1.25851 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.13396 -0.00006 -0.00317 -0.01758 -0.02071 3.12851 D19 3.13396 0.00006 0.00317 0.01758 0.02071 -3.12851 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.21238 0.00074 -0.01330 0.00829 -0.00505 -0.21743 D22 -2.73375 -0.00048 -0.02184 -0.00596 -0.02792 -2.76167 D23 1.03485 -0.00436 -0.01912 -0.00838 -0.02765 1.00720 D24 -2.42192 0.00257 0.00012 0.01664 0.01686 -2.40506 D25 1.33990 0.00136 -0.00842 0.00239 -0.00601 1.33388 D26 -1.17469 -0.00252 -0.00570 -0.00004 -0.00574 -1.18043 D27 1.87641 0.00249 -0.00449 0.01773 0.01335 1.88977 D28 -0.64495 0.00127 -0.01304 0.00348 -0.00952 -0.65447 D29 3.12365 -0.00260 -0.01032 0.00106 -0.00925 3.11440 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.49506 -0.00136 -0.00851 -0.01741 -0.02592 -2.52098 D32 2.49506 0.00136 0.00851 0.01741 0.02592 2.52098 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.00580 0.00076 0.01193 -0.02486 -0.01297 2.99283 D35 0.89196 0.00115 0.01160 -0.02029 -0.00869 0.88327 D36 -1.10383 0.00125 0.00835 -0.01336 -0.00507 -1.10890 D37 0.47553 -0.00134 0.00303 -0.04024 -0.03732 0.43820 D38 -1.63831 -0.00095 0.00271 -0.03566 -0.03304 -1.67136 D39 2.64908 -0.00086 -0.00054 -0.02874 -0.02942 2.61966 D40 -0.70314 -0.00196 -0.00018 -0.04002 -0.03995 -0.74309 D41 -2.81698 -0.00157 -0.00050 -0.03545 -0.03567 -2.85265 D42 1.47041 -0.00147 -0.00375 -0.02853 -0.03204 1.43837 D43 0.09575 -0.00250 -0.02776 0.00905 -0.01948 0.07627 D44 2.50797 -0.00070 -0.01953 0.01115 -0.00822 2.49975 D45 -2.41494 -0.00332 -0.02134 0.01061 -0.01151 -2.42645 D46 -0.00272 -0.00151 -0.01310 0.01271 -0.00025 -0.00298 D47 0.21238 -0.00074 0.01330 -0.00829 0.00505 0.21743 D48 -1.87641 -0.00249 0.00449 -0.01773 -0.01335 -1.88977 D49 2.42192 -0.00257 -0.00012 -0.01664 -0.01686 2.40506 D50 2.73375 0.00048 0.02184 0.00596 0.02792 2.76167 D51 0.64495 -0.00127 0.01304 -0.00348 0.00952 0.65447 D52 -1.33990 -0.00136 0.00842 -0.00239 0.00601 -1.33388 D53 -1.03485 0.00436 0.01912 0.00838 0.02765 -1.00720 D54 -3.12365 0.00260 0.01032 -0.00106 0.00925 -3.11440 D55 1.17469 0.00252 0.00570 0.00004 0.00574 1.18043 D56 -0.47553 0.00134 -0.00303 0.04024 0.03732 -0.43820 D57 1.63831 0.00095 -0.00271 0.03566 0.03304 1.67136 D58 -2.64908 0.00086 0.00054 0.02874 0.02942 -2.61966 D59 -3.00580 -0.00076 -0.01193 0.02486 0.01297 -2.99283 D60 -0.89196 -0.00115 -0.01160 0.02029 0.00869 -0.88327 D61 1.10383 -0.00125 -0.00835 0.01336 0.00507 1.10890 D62 0.70314 0.00196 0.00018 0.04002 0.03995 0.74309 D63 2.81698 0.00157 0.00050 0.03545 0.03567 2.85265 D64 -1.47041 0.00147 0.00375 0.02853 0.03204 -1.43837 D65 -0.09575 0.00250 0.02776 -0.00905 0.01948 -0.07627 D66 -2.50797 0.00070 0.01953 -0.01115 0.00822 -2.49975 D67 2.41494 0.00332 0.02134 -0.01061 0.01151 2.42645 D68 0.00272 0.00151 0.01310 -0.01271 0.00025 0.00298 D69 -0.22335 0.00078 -0.01410 0.00863 -0.00550 -0.22885 D70 2.91086 0.00084 -0.01106 0.02559 0.01455 2.92541 D71 1.87306 -0.00013 -0.00219 -0.00043 -0.00265 1.87041 D72 -1.27591 -0.00007 0.00085 0.01653 0.01740 -1.25851 D73 -2.42180 0.00115 -0.00027 0.01046 0.01013 -2.41167 D74 0.71242 0.00120 0.00277 0.02741 0.03017 0.74260 D75 0.49930 -0.00116 0.00348 -0.04146 -0.03821 0.46109 D76 -1.61751 -0.00014 -0.00026 -0.02810 -0.02845 -1.64597 D77 2.66116 -0.00038 -0.00074 -0.02698 -0.02791 2.63326 D78 -2.66613 -0.00079 0.00361 -0.02668 -0.02315 -2.68928 D79 1.50024 0.00023 -0.00012 -0.01332 -0.01339 1.48685 D80 -0.50426 -0.00001 -0.00060 -0.01220 -0.01285 -0.51711 Item Value Threshold Converged? Maximum Force 0.009123 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.210964 0.001800 NO RMS Displacement 0.033682 0.001200 NO Predicted change in Energy=-2.112388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164080 -2.806155 -0.668136 2 6 0 1.225429 2.075398 -0.666812 3 6 0 0.863818 0.878585 -1.508910 4 6 0 0.190946 -0.268620 -0.763112 5 6 0 0.190946 -0.268620 0.763112 6 6 0 0.313448 -1.623738 -1.475971 7 6 0 0.863818 0.878585 1.508910 8 6 0 1.225429 2.075398 0.666812 9 6 0 -0.164080 -2.806155 0.668136 10 6 0 0.313448 -1.623738 1.475971 11 6 0 -1.097036 -0.043782 0.000000 12 17 0 -1.985618 1.520691 0.000000 13 1 0 -0.508422 -3.681382 -1.213773 14 1 0 1.510286 2.975480 -1.206316 15 1 0 0.238646 1.185963 -2.358694 16 1 0 1.787559 0.481919 -1.956787 17 1 0 1.373994 -1.782265 -1.727402 18 1 0 -0.208650 -1.579842 -2.441356 19 1 0 1.787559 0.481919 1.956787 20 1 0 0.238646 1.185963 2.358694 21 1 0 1.510286 2.975480 1.206316 22 1 0 -0.508422 -3.681382 1.213773 23 1 0 1.373994 -1.782265 1.727402 24 1 0 -0.208650 -1.579842 2.441356 25 1 0 -1.841928 -0.825909 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.075460 0.000000 3 C 3.916732 1.507399 0.000000 4 C 2.564010 2.563952 1.524812 0.000000 5 C 2.934893 2.934154 2.632665 1.526224 0.000000 6 C 1.509550 3.894875 2.562345 1.536072 2.620084 7 C 4.401524 2.509360 3.017821 2.632665 1.524812 8 C 5.248083 1.333623 2.509360 2.934154 2.563952 9 C 1.336271 5.248083 4.401524 2.934893 2.564010 10 C 2.494661 4.371136 3.933706 2.620084 1.536072 11 C 2.991240 3.213939 2.640553 1.513866 1.513866 12 Cl 4.741940 3.326132 3.287612 2.919144 2.919144 13 H 1.087342 6.037045 4.771105 3.512713 4.005513 14 H 6.043215 1.087362 2.215052 3.530053 4.017897 15 H 4.353984 2.151116 1.098842 2.159622 3.444381 16 H 4.034966 2.125841 1.100561 2.130104 3.241965 17 H 2.129805 4.003559 2.718114 2.149553 3.145375 18 H 2.156418 4.308871 2.839631 2.166906 3.485340 19 H 4.637946 3.120646 3.608559 3.241965 2.130104 20 H 5.026021 3.304318 3.929845 3.444381 2.159622 21 H 6.304314 2.097594 3.491038 4.017897 3.530053 22 H 2.103847 6.299472 5.485376 4.005513 3.512713 23 H 3.025331 4.542675 4.220678 3.145375 2.149553 24 H 3.342868 5.007800 4.774794 3.485340 2.166906 25 H 2.680103 4.274446 3.535982 2.241759 2.241759 6 7 8 9 10 6 C 0.000000 7 C 3.933706 0.000000 8 C 4.371136 1.507399 0.000000 9 C 2.494661 3.916732 5.075460 0.000000 10 C 2.951941 2.562345 3.894875 1.509550 0.000000 11 C 2.581514 2.640553 3.213939 2.991240 2.581514 12 Cl 4.165528 3.287612 3.326132 4.741940 4.165528 13 H 2.231169 5.485376 6.299472 2.103847 3.484837 14 H 4.760036 3.491038 2.097594 6.304314 5.457095 15 H 2.946050 3.929845 3.304318 5.026021 4.754436 16 H 2.614953 3.608559 3.120646 4.637946 4.288429 17 H 1.101412 4.220678 4.542675 3.025331 3.378089 18 H 1.098399 4.774794 5.007800 3.342868 3.952209 19 H 4.288429 1.100561 2.125841 4.034966 2.614953 20 H 4.754436 1.098842 2.151116 4.353984 2.946050 21 H 5.457095 2.215052 1.087362 6.043215 4.760036 22 H 3.484837 4.771105 6.037045 1.087342 2.231169 23 H 3.378089 2.718114 4.003559 2.129805 1.101412 24 H 3.952209 2.839631 4.308871 2.156418 1.098399 25 H 2.731422 3.535982 4.274446 2.680103 2.731422 11 12 13 14 15 11 C 0.000000 12 Cl 1.799209 0.000000 13 H 3.879671 5.542284 0.000000 14 H 4.167646 3.974035 6.956224 0.000000 15 H 2.976534 3.259268 5.055690 2.479398 0.000000 16 H 3.525091 4.375491 4.812138 2.618766 1.748239 17 H 3.480263 5.018010 2.722857 4.788136 3.240050 18 H 3.018100 4.327948 2.452201 5.023050 2.802960 19 H 3.525091 4.375491 5.714635 4.037319 4.638769 20 H 2.976534 3.259268 6.083722 4.186733 4.717387 21 H 4.167646 3.974035 7.365176 2.412631 4.186733 22 H 3.879671 5.542284 2.427546 7.365176 6.083722 23 H 3.480263 5.018010 3.975003 5.591191 5.176444 24 H 3.018100 4.327948 4.226854 6.083684 5.557897 25 H 1.080086 2.350995 3.377160 5.209903 3.733611 16 17 18 19 20 16 H 0.000000 17 H 2.313046 0.000000 18 H 2.910416 1.747990 0.000000 19 H 3.913574 4.344055 5.251606 0.000000 20 H 4.638769 5.176444 5.557897 1.748239 0.000000 21 H 4.037319 5.591191 6.083684 2.618766 2.479398 22 H 5.714635 3.975003 4.226854 4.812138 5.055690 23 H 4.344055 3.454805 4.463662 2.313046 3.240050 24 H 5.251606 4.463662 4.882711 2.910416 2.802960 25 H 4.325807 3.773684 3.032528 4.325807 3.733611 21 22 23 24 25 21 H 0.000000 22 H 6.956224 0.000000 23 H 4.788136 2.722857 0.000000 24 H 5.023050 2.452201 1.747990 0.000000 25 H 5.209903 3.377160 3.773684 3.032528 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121828 2.795778 0.668136 2 6 0 1.278261 -2.082751 0.666812 3 6 0 0.914056 -0.886725 1.508910 4 6 0 0.238698 0.259019 0.763112 5 6 0 0.238698 0.259019 -0.763112 6 6 0 0.358262 1.614399 1.475971 7 6 0 0.914056 -0.886725 -1.508910 8 6 0 1.278261 -2.082751 -0.666812 9 6 0 -0.121828 2.795778 -0.668136 10 6 0 0.358262 1.614399 -1.475971 11 6 0 -1.048793 0.031389 0.000000 12 17 0 -1.933981 -1.535007 0.000000 13 1 0 -0.468067 3.670256 1.213773 14 1 0 1.565069 -2.982214 1.206316 15 1 0 0.289552 -1.195457 2.358694 16 1 0 1.836935 -0.488057 1.956787 17 1 0 1.418462 1.775225 1.727402 18 1 0 -0.163740 1.569371 2.441356 19 1 0 1.836935 -0.488057 -1.956787 20 1 0 0.289552 -1.195457 -2.358694 21 1 0 1.565069 -2.982214 -1.206316 22 1 0 -0.468067 3.670256 -1.213773 23 1 0 1.418462 1.775225 -1.727402 24 1 0 -0.163740 1.569371 -2.441356 25 1 0 -1.795379 0.811898 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274255 0.7187060 0.6787113 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7132472548 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151637502 A.U. after 11 cycles Convg = 0.9763D-08 -V/T = 2.0064 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 -0.000148276 0.002358605 0.000482942 2 6 -0.000003926 -0.001735975 0.000713137 3 6 0.000774073 0.000703761 0.001462570 4 6 -0.002429448 -0.003320557 0.000171271 5 6 -0.002429448 -0.003320557 -0.000171271 6 6 0.000563485 -0.000248809 -0.000553678 7 6 0.000774073 0.000703761 -0.001462570 8 6 -0.000003926 -0.001735975 -0.000713137 9 6 -0.000148276 0.002358605 -0.000482942 10 6 0.000563485 -0.000248809 0.000553678 11 6 0.001577933 0.007555123 0.000000000 12 17 0.001407541 -0.001606541 0.000000000 13 1 0.000465997 -0.000236262 -0.000185474 14 1 0.000234231 0.000186614 -0.000074121 15 1 -0.000791944 0.000482100 0.000540313 16 1 -0.000006752 0.000300724 -0.000810161 17 1 0.000111756 0.000601265 -0.000447299 18 1 -0.000930056 -0.000062835 0.000270276 19 1 -0.000006752 0.000300724 0.000810161 20 1 -0.000791944 0.000482100 -0.000540313 21 1 0.000234231 0.000186614 0.000074121 22 1 0.000465997 -0.000236262 0.000185474 23 1 0.000111756 0.000601265 0.000447299 24 1 -0.000930056 -0.000062835 -0.000270276 25 1 0.001336247 -0.004005845 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555123 RMS 0.001414372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002202122 RMS 0.000694213 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-03 DEPred=-2.11D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D-01 6.4997D-01 Trust test= 1.17D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00852 0.00894 0.01067 0.01218 0.01557 Eigenvalues --- 0.01592 0.01842 0.01886 0.01996 0.02076 Eigenvalues --- 0.02753 0.02908 0.03190 0.03810 0.04050 Eigenvalues --- 0.04351 0.04485 0.05707 0.05882 0.05908 Eigenvalues --- 0.05925 0.07967 0.09734 0.09745 0.09810 Eigenvalues --- 0.09927 0.09980 0.10254 0.10323 0.10486 Eigenvalues --- 0.11496 0.11634 0.15438 0.15999 0.15999 Eigenvalues --- 0.16006 0.16023 0.17802 0.18167 0.19635 Eigenvalues --- 0.21773 0.22023 0.22399 0.23443 0.27743 Eigenvalues --- 0.29579 0.29865 0.30560 0.31171 0.31760 Eigenvalues --- 0.32179 0.32282 0.32301 0.32307 0.32315 Eigenvalues --- 0.32326 0.32437 0.32459 0.32525 0.33249 Eigenvalues --- 0.33322 0.33612 0.34135 0.34163 0.34281 Eigenvalues --- 0.34301 0.35382 0.56419 0.56819 RFO step: Lambda=-1.01601502D-03 EMin= 8.52137622D-03 Quartic linear search produced a step of 0.09028. Iteration 1 RMS(Cart)= 0.02609442 RMS(Int)= 0.00036640 Iteration 2 RMS(Cart)= 0.00044423 RMS(Int)= 0.00006400 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006400 ClnCor: largest displacement from symmetrization is 5.73D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85264 -0.00165 0.00043 -0.00584 -0.00539 2.84725 R2 2.52519 -0.00008 0.00025 -0.00002 0.00028 2.52546 R3 2.05478 0.00013 -0.00027 0.00066 0.00038 2.05516 R4 2.84857 -0.00145 0.00039 -0.00650 -0.00608 2.84249 R5 2.52018 -0.00113 0.00047 -0.00315 -0.00264 2.51755 R6 2.05482 0.00025 -0.00030 0.00108 0.00078 2.05560 R7 2.88148 -0.00031 -0.00051 -0.00107 -0.00161 2.87987 R8 2.07651 0.00017 -0.00064 0.00101 0.00037 2.07688 R9 2.07976 0.00021 -0.00034 0.00116 0.00082 2.08058 R10 2.88415 0.00065 0.00127 0.00563 0.00667 2.89082 R11 2.90276 -0.00188 0.00120 -0.00763 -0.00645 2.89631 R12 2.86079 -0.00220 -0.00205 -0.00921 -0.01119 2.84960 R13 2.88148 -0.00031 -0.00051 -0.00107 -0.00161 2.87987 R14 2.90276 -0.00188 0.00120 -0.00763 -0.00645 2.89631 R15 2.86079 -0.00220 -0.00205 -0.00921 -0.01119 2.84960 R16 2.08137 0.00013 -0.00037 0.00082 0.00044 2.08181 R17 2.07567 0.00020 -0.00047 0.00110 0.00063 2.07630 R18 2.84857 -0.00145 0.00039 -0.00650 -0.00608 2.84249 R19 2.07976 0.00021 -0.00034 0.00116 0.00082 2.08058 R20 2.07651 0.00017 -0.00064 0.00101 0.00037 2.07688 R21 2.05482 0.00025 -0.00030 0.00108 0.00078 2.05560 R22 2.85264 -0.00165 0.00043 -0.00584 -0.00539 2.84725 R23 2.05478 0.00013 -0.00027 0.00066 0.00038 2.05516 R24 2.08137 0.00013 -0.00037 0.00082 0.00044 2.08181 R25 2.07567 0.00020 -0.00047 0.00110 0.00063 2.07630 R26 3.40001 -0.00210 0.00017 -0.00896 -0.00880 3.39122 R27 2.04107 0.00198 -0.00056 0.00692 0.00637 2.04743 A1 2.13548 0.00086 0.00045 0.00880 0.00914 2.14462 A2 2.05119 -0.00057 0.00014 -0.00587 -0.00568 2.04550 A3 2.09648 -0.00029 -0.00057 -0.00296 -0.00347 2.09301 A4 2.16355 0.00053 0.00056 0.00370 0.00407 2.16762 A5 2.02961 -0.00021 -0.00015 -0.00181 -0.00193 2.02768 A6 2.08996 -0.00032 -0.00041 -0.00170 -0.00208 2.08789 A7 2.01525 -0.00031 -0.00123 0.00312 0.00163 2.01688 A8 1.92454 -0.00007 -0.00090 -0.00506 -0.00591 1.91863 A9 1.88825 -0.00001 0.00216 -0.00014 0.00209 1.89035 A10 1.91521 0.00010 0.00026 -0.00370 -0.00336 1.91185 A11 1.87367 0.00032 -0.00043 0.00524 0.00484 1.87851 A12 1.83759 0.00001 0.00035 0.00075 0.00108 1.83867 A13 2.08186 -0.00011 0.00055 0.00050 0.00092 2.08279 A14 1.98401 -0.00045 0.00063 -0.00412 -0.00337 1.98063 A15 2.10627 -0.00026 -0.00394 -0.00201 -0.00596 2.10031 A16 2.05339 0.00066 0.00010 0.00732 0.00735 2.06074 A17 2.01840 0.00083 0.00263 0.00287 0.00542 2.02382 A18 2.08186 -0.00011 0.00055 0.00050 0.00092 2.08279 A19 2.05339 0.00066 0.00010 0.00732 0.00735 2.06074 A20 1.98401 -0.00045 0.00063 -0.00412 -0.00337 1.98063 A21 2.10627 -0.00026 -0.00394 -0.00201 -0.00596 2.10031 A22 2.01840 0.00083 0.00263 0.00287 0.00542 2.02382 A23 2.00142 -0.00149 0.00099 -0.00674 -0.00595 1.99547 A24 1.89023 0.00086 -0.00019 0.00739 0.00725 1.89747 A25 1.92974 0.00030 -0.00015 -0.00245 -0.00256 1.92718 A26 1.88568 -0.00004 -0.00109 -0.00151 -0.00255 1.88313 A27 1.91210 0.00051 0.00022 0.00057 0.00084 1.91294 A28 1.83673 -0.00002 0.00012 0.00379 0.00388 1.84061 A29 2.01525 -0.00031 -0.00123 0.00312 0.00163 2.01688 A30 1.87367 0.00032 -0.00043 0.00524 0.00484 1.87851 A31 1.91521 0.00010 0.00026 -0.00370 -0.00336 1.91185 A32 1.88825 -0.00001 0.00216 -0.00014 0.00209 1.89035 A33 1.92454 -0.00007 -0.00090 -0.00506 -0.00591 1.91863 A34 1.83759 0.00001 0.00035 0.00075 0.00108 1.83867 A35 2.16355 0.00053 0.00056 0.00370 0.00407 2.16762 A36 2.08996 -0.00032 -0.00041 -0.00170 -0.00208 2.08789 A37 2.02961 -0.00021 -0.00015 -0.00181 -0.00193 2.02768 A38 2.13548 0.00086 0.00045 0.00880 0.00914 2.14462 A39 2.09648 -0.00029 -0.00057 -0.00296 -0.00347 2.09301 A40 2.05119 -0.00057 0.00014 -0.00587 -0.00568 2.04550 A41 2.00142 -0.00149 0.00099 -0.00674 -0.00595 1.99547 A42 1.88568 -0.00004 -0.00109 -0.00151 -0.00255 1.88313 A43 1.91210 0.00051 0.00022 0.00057 0.00084 1.91294 A44 1.89023 0.00086 -0.00019 0.00739 0.00725 1.89747 A45 1.92974 0.00030 -0.00015 -0.00245 -0.00256 1.92718 A46 1.83673 -0.00002 0.00012 0.00379 0.00388 1.84061 A47 2.15235 -0.00041 -0.00045 0.00008 -0.00035 2.15200 A48 2.07055 -0.00164 -0.00221 -0.01774 -0.01998 2.05057 A49 2.15235 -0.00041 -0.00045 0.00008 -0.00035 2.15200 A50 2.07055 -0.00164 -0.00221 -0.01774 -0.01998 2.05057 A51 1.86403 0.00202 0.00268 0.01895 0.02166 1.88569 D1 -0.46109 0.00017 0.00345 0.02346 0.02696 -0.43413 D2 1.64597 -0.00023 0.00257 0.02248 0.02505 1.67101 D3 -2.63326 0.00039 0.00252 0.02988 0.03243 -2.60082 D4 2.68928 0.00033 0.00209 0.02710 0.02922 2.71850 D5 -1.48685 -0.00008 0.00121 0.02613 0.02731 -1.45954 D6 0.51711 0.00055 0.00116 0.03353 0.03470 0.55181 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13260 0.00016 -0.00140 0.00375 0.00233 -3.13026 D9 3.13260 -0.00016 0.00140 -0.00375 -0.00233 3.13026 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.22885 -0.00052 0.00050 -0.03669 -0.03626 0.19259 D12 2.41167 -0.00070 -0.00091 -0.04351 -0.04448 2.36718 D13 -1.87041 -0.00073 0.00024 -0.04539 -0.04517 -1.91558 D14 -2.92541 -0.00011 -0.00131 -0.01954 -0.02089 -2.94630 D15 -0.74260 -0.00029 -0.00272 -0.02636 -0.02911 -0.77170 D16 1.25851 -0.00032 -0.00157 -0.02824 -0.02979 1.22872 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.12851 0.00042 -0.00187 0.01771 0.01588 -3.13880 D19 -3.12851 -0.00042 0.00187 -0.01771 -0.01588 3.13880 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.21743 0.00059 -0.00046 0.03529 0.03482 -0.18261 D22 -2.76167 0.00021 -0.00252 0.02682 0.02433 -2.73734 D23 1.00720 -0.00027 -0.00250 0.03104 0.02847 1.03567 D24 -2.40506 0.00085 0.00152 0.04280 0.04434 -2.36072 D25 1.33388 0.00047 -0.00054 0.03434 0.03385 1.36773 D26 -1.18043 -0.00001 -0.00052 0.03856 0.03798 -1.14244 D27 1.88977 0.00061 0.00121 0.04100 0.04219 1.93196 D28 -0.65447 0.00024 -0.00086 0.03254 0.03170 -0.62277 D29 3.11440 -0.00025 -0.00083 0.03675 0.03584 -3.13295 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.52098 -0.00001 -0.00234 -0.00486 -0.00726 -2.52824 D32 2.52098 0.00001 0.00234 0.00486 0.00726 2.52824 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.99283 -0.00016 -0.00117 -0.01703 -0.01824 2.97458 D35 0.88327 -0.00025 -0.00078 -0.02097 -0.02177 0.86149 D36 -1.10890 -0.00048 -0.00046 -0.02493 -0.02542 -1.13432 D37 0.43820 -0.00026 -0.00337 -0.02294 -0.02630 0.41190 D38 -1.67136 -0.00035 -0.00298 -0.02688 -0.02984 -1.70119 D39 2.61966 -0.00057 -0.00266 -0.03084 -0.03349 2.58618 D40 -0.74309 -0.00009 -0.00361 -0.02270 -0.02629 -0.76939 D41 -2.85265 -0.00018 -0.00322 -0.02664 -0.02983 -2.88248 D42 1.43837 -0.00040 -0.00289 -0.03059 -0.03348 1.40489 D43 0.07627 0.00046 -0.00176 0.00279 0.00107 0.07735 D44 2.49975 0.00114 -0.00074 0.01170 0.01098 2.51072 D45 -2.42645 0.00041 -0.00104 0.00947 0.00839 -2.41806 D46 -0.00298 0.00109 -0.00002 0.01838 0.01829 0.01531 D47 0.21743 -0.00059 0.00046 -0.03529 -0.03482 0.18261 D48 -1.88977 -0.00061 -0.00121 -0.04100 -0.04219 -1.93196 D49 2.40506 -0.00085 -0.00152 -0.04280 -0.04434 2.36072 D50 2.76167 -0.00021 0.00252 -0.02682 -0.02433 2.73734 D51 0.65447 -0.00024 0.00086 -0.03254 -0.03170 0.62277 D52 -1.33388 -0.00047 0.00054 -0.03434 -0.03385 -1.36773 D53 -1.00720 0.00027 0.00250 -0.03104 -0.02847 -1.03567 D54 -3.11440 0.00025 0.00083 -0.03675 -0.03584 3.13295 D55 1.18043 0.00001 0.00052 -0.03856 -0.03798 1.14244 D56 -0.43820 0.00026 0.00337 0.02294 0.02630 -0.41190 D57 1.67136 0.00035 0.00298 0.02688 0.02984 1.70119 D58 -2.61966 0.00057 0.00266 0.03084 0.03349 -2.58618 D59 -2.99283 0.00016 0.00117 0.01703 0.01824 -2.97458 D60 -0.88327 0.00025 0.00078 0.02097 0.02177 -0.86149 D61 1.10890 0.00048 0.00046 0.02493 0.02542 1.13432 D62 0.74309 0.00009 0.00361 0.02270 0.02629 0.76939 D63 2.85265 0.00018 0.00322 0.02664 0.02983 2.88248 D64 -1.43837 0.00040 0.00289 0.03059 0.03348 -1.40489 D65 -0.07627 -0.00046 0.00176 -0.00279 -0.00107 -0.07735 D66 -2.49975 -0.00114 0.00074 -0.01170 -0.01098 -2.51072 D67 2.42645 -0.00041 0.00104 -0.00947 -0.00839 2.41806 D68 0.00298 -0.00109 0.00002 -0.01838 -0.01829 -0.01531 D69 -0.22885 0.00052 -0.00050 0.03669 0.03626 -0.19259 D70 2.92541 0.00011 0.00131 0.01954 0.02089 2.94630 D71 1.87041 0.00073 -0.00024 0.04539 0.04517 1.91558 D72 -1.25851 0.00032 0.00157 0.02824 0.02979 -1.22872 D73 -2.41167 0.00070 0.00091 0.04351 0.04448 -2.36718 D74 0.74260 0.00029 0.00272 0.02636 0.02911 0.77170 D75 0.46109 -0.00017 -0.00345 -0.02346 -0.02696 0.43413 D76 -1.64597 0.00023 -0.00257 -0.02248 -0.02505 -1.67101 D77 2.63326 -0.00039 -0.00252 -0.02988 -0.03243 2.60082 D78 -2.68928 -0.00033 -0.00209 -0.02710 -0.02922 -2.71850 D79 1.48685 0.00008 -0.00121 -0.02613 -0.02731 1.45954 D80 -0.51711 -0.00055 -0.00116 -0.03353 -0.03470 -0.55181 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.079737 0.001800 NO RMS Displacement 0.026075 0.001200 NO Predicted change in Energy=-5.738569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142892 -2.801727 -0.668209 2 6 0 1.250957 2.056890 -0.666114 3 6 0 0.852385 0.878311 -1.511489 4 6 0 0.185937 -0.270983 -0.764877 5 6 0 0.185937 -0.270983 0.764877 6 6 0 0.304601 -1.618121 -1.486115 7 6 0 0.852385 0.878311 1.511489 8 6 0 1.250957 2.056890 0.666114 9 6 0 -0.142892 -2.801727 0.668209 10 6 0 0.304601 -1.618121 1.486115 11 6 0 -1.093339 -0.042274 0.000000 12 17 0 -1.975312 1.520591 0.000000 13 1 0 -0.466227 -3.687130 -1.210678 14 1 0 1.551371 2.953460 -1.203861 15 1 0 0.201653 1.209464 -2.332934 16 1 0 1.756245 0.480253 -1.998089 17 1 0 1.360618 -1.760553 -1.765691 18 1 0 -0.246844 -1.577768 -2.435583 19 1 0 1.756245 0.480253 1.998089 20 1 0 0.201653 1.209464 2.332934 21 1 0 1.551371 2.953460 1.203861 22 1 0 -0.466227 -3.687130 1.210678 23 1 0 1.360618 -1.760553 1.765691 24 1 0 -0.246844 -1.577768 2.435583 25 1 0 -1.825594 -0.840821 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.054599 0.000000 3 C 3.904405 1.504182 0.000000 4 C 2.553847 2.561838 1.523962 0.000000 5 C 2.926863 2.932746 2.635692 1.529755 0.000000 6 C 1.506699 3.882486 2.555951 1.532660 2.625991 7 C 4.391394 2.507960 3.022977 2.635692 1.523962 8 C 5.227752 1.332229 2.507960 2.932746 2.561838 9 C 1.336418 5.227752 4.391394 2.926863 2.553847 10 C 2.498456 4.362727 3.939273 2.625991 1.532660 11 C 2.994066 3.216508 2.630194 1.507943 1.507943 12 Cl 4.742014 3.337684 3.270014 2.909601 2.909601 13 H 1.087546 6.019886 4.761562 3.506296 3.999774 14 H 6.023257 1.087777 2.211212 3.529044 4.017135 15 H 4.356567 2.144168 1.099039 2.156565 3.433425 16 H 4.018295 2.124913 1.100996 2.133315 3.265609 17 H 2.132850 3.974162 2.699357 2.144836 3.162668 18 H 2.152323 4.311051 2.845097 2.164773 3.483954 19 H 4.635435 3.136730 3.645895 3.265609 2.133315 20 H 5.021477 3.288383 3.913145 3.433425 2.156565 21 H 6.284692 2.095447 3.488259 4.017135 3.529044 22 H 2.102071 6.282104 5.476512 3.999774 3.506296 23 H 3.044413 4.527535 4.238138 3.162668 2.144836 24 H 3.338025 5.007461 4.777029 3.483954 2.164773 25 H 2.668921 4.278504 3.523008 2.226210 2.226210 6 7 8 9 10 6 C 0.000000 7 C 3.939273 0.000000 8 C 4.362727 1.504182 0.000000 9 C 2.498456 3.904405 5.054599 0.000000 10 C 2.972230 2.555951 3.882486 1.506699 0.000000 11 C 2.577997 2.630194 3.216508 2.994066 2.577997 12 Cl 4.154282 3.270014 3.337684 4.742014 4.154282 13 H 2.225048 5.476512 6.282104 2.102071 3.485350 14 H 4.746942 3.488259 2.095447 6.284692 5.448831 15 H 2.953463 3.913145 3.288383 5.021477 4.752996 16 H 2.602415 3.645895 3.136730 4.635435 4.318579 17 H 1.101645 4.238138 4.527535 3.044413 3.421944 18 H 1.098731 4.777029 5.007461 3.338025 3.960484 19 H 4.318579 1.100996 2.124913 4.018295 2.602415 20 H 4.752996 1.099039 2.144168 4.356567 2.953463 21 H 5.448831 2.211212 1.087777 6.023257 4.746942 22 H 3.485350 4.761562 6.019886 1.087546 2.225048 23 H 3.421944 2.699357 3.974162 2.132850 1.101645 24 H 3.960484 2.845097 4.311051 2.152323 1.098731 25 H 2.711173 3.523008 4.278504 2.668921 2.711173 11 12 13 14 15 11 C 0.000000 12 Cl 1.794554 0.000000 13 H 3.891527 5.555487 0.000000 14 H 4.173512 3.992479 6.940330 0.000000 15 H 2.947276 3.206019 5.067757 2.477512 0.000000 16 H 3.519307 4.358805 4.788160 2.605671 1.749464 17 H 3.477363 5.001200 2.712397 4.751206 3.238205 18 H 3.001060 4.303428 2.449067 5.028195 2.824951 19 H 3.519307 4.358805 5.709873 4.051075 4.658999 20 H 2.947276 3.206019 6.081109 4.167995 4.665869 21 H 4.173512 3.992479 7.348342 2.407723 4.167995 22 H 3.891527 5.555487 2.421356 7.348342 6.081109 23 H 3.477363 5.001200 3.988462 5.574634 5.192584 24 H 3.001060 4.303428 4.218147 6.083680 5.541531 25 H 1.083454 2.366154 3.378623 5.220129 3.708906 16 17 18 19 20 16 H 0.000000 17 H 2.287301 0.000000 18 H 2.905033 1.751029 0.000000 19 H 3.996178 4.398156 5.282543 0.000000 20 H 4.658999 5.192584 5.541531 1.749464 0.000000 21 H 4.051075 5.574634 6.083680 2.605671 2.477512 22 H 5.709873 3.988462 4.218147 4.788160 5.067757 23 H 4.398156 3.531381 4.502005 2.287301 3.238205 24 H 5.282543 4.502005 4.871167 2.905033 2.824951 25 H 4.308963 3.757062 2.994596 4.308963 3.708906 21 22 23 24 25 21 H 0.000000 22 H 6.940330 0.000000 23 H 4.751206 2.712397 0.000000 24 H 5.028195 2.449067 1.751029 0.000000 25 H 5.220129 3.378623 3.757062 2.994596 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105281 2.790273 0.668209 2 6 0 1.299987 -2.065053 0.666114 3 6 0 0.898645 -0.887415 1.511489 4 6 0 0.229497 0.260310 0.764877 5 6 0 0.229497 0.260310 -0.764877 6 6 0 0.344993 1.607723 1.486115 7 6 0 0.898645 -0.887415 -1.511489 8 6 0 1.299987 -2.065053 -0.666114 9 6 0 -0.105281 2.790273 -0.668209 10 6 0 0.344993 1.607723 -1.486115 11 6 0 -1.049238 0.028594 0.000000 12 17 0 -1.927534 -1.536341 0.000000 13 1 0 -0.430696 3.674914 1.210678 14 1 0 1.602508 -2.960915 1.203861 15 1 0 0.248694 -1.220097 2.332934 16 1 0 1.801567 -0.487233 1.998089 17 1 0 1.400673 1.752637 1.765691 18 1 0 -0.206355 1.566073 2.435583 19 1 0 1.801567 -0.487233 -1.998089 20 1 0 0.248694 -1.220097 -2.332934 21 1 0 1.602508 -2.960915 -1.203861 22 1 0 -0.430696 3.674914 -1.210678 23 1 0 1.400673 1.752637 -1.765691 24 1 0 -0.206355 1.566073 -2.435583 25 1 0 -1.783368 0.825417 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262970 0.7205715 0.6822757 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7185625787 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152418454 A.U. after 10 cycles Convg = 0.9088D-08 -V/T = 2.0064 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 -0.000113101 0.000377059 0.000376982 2 6 -0.000149045 -0.000000803 -0.000205992 3 6 0.001087610 0.000344159 0.000594036 4 6 0.000423127 -0.001460830 -0.000097941 5 6 0.000423127 -0.001460830 0.000097941 6 6 0.000465230 0.000116051 0.000226301 7 6 0.001087610 0.000344159 -0.000594036 8 6 -0.000149045 -0.000000803 0.000205992 9 6 -0.000113101 0.000377059 -0.000376982 10 6 0.000465230 0.000116051 -0.000226301 11 6 -0.002495065 0.002969751 0.000000000 12 17 0.000318601 -0.001319283 0.000000000 13 1 0.000321612 -0.000336236 0.000075535 14 1 0.000555924 -0.000067568 0.000000775 15 1 -0.000570015 0.000290700 0.000215164 16 1 -0.000385986 0.000405914 -0.000520529 17 1 -0.000382226 -0.000133919 -0.000450495 18 1 -0.000482894 0.000002632 0.000127549 19 1 -0.000385986 0.000405914 0.000520529 20 1 -0.000570015 0.000290700 -0.000215164 21 1 0.000555924 -0.000067568 -0.000000775 22 1 0.000321612 -0.000336236 -0.000075535 23 1 -0.000382226 -0.000133919 0.000450495 24 1 -0.000482894 0.000002632 -0.000127549 25 1 0.000635992 -0.000724787 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969751 RMS 0.000647471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001308546 RMS 0.000271446 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.81D-04 DEPred=-5.74D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.57D-01 DXNew= 8.4853D-01 7.7168D-01 Trust test= 1.36D+00 RLast= 2.57D-01 DXMaxT set to 7.72D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00420 0.00849 0.01069 0.01219 0.01559 Eigenvalues --- 0.01621 0.01841 0.01882 0.01998 0.02075 Eigenvalues --- 0.02754 0.02925 0.03203 0.03829 0.04045 Eigenvalues --- 0.04359 0.04537 0.05689 0.05914 0.05919 Eigenvalues --- 0.05926 0.07656 0.09753 0.09797 0.09826 Eigenvalues --- 0.09956 0.09979 0.10232 0.10262 0.10509 Eigenvalues --- 0.11458 0.11636 0.15566 0.15999 0.16000 Eigenvalues --- 0.16018 0.16056 0.17985 0.18264 0.19849 Eigenvalues --- 0.21814 0.22030 0.23185 0.24611 0.27592 Eigenvalues --- 0.29676 0.30609 0.30916 0.31372 0.32071 Eigenvalues --- 0.32205 0.32282 0.32303 0.32307 0.32315 Eigenvalues --- 0.32424 0.32459 0.32578 0.32859 0.33285 Eigenvalues --- 0.33593 0.34104 0.34163 0.34260 0.34301 Eigenvalues --- 0.35198 0.37339 0.56471 0.56968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.53280158D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88490 -0.88490 Iteration 1 RMS(Cart)= 0.04656618 RMS(Int)= 0.00107923 Iteration 2 RMS(Cart)= 0.00135847 RMS(Int)= 0.00024277 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00024277 ClnCor: largest displacement from symmetrization is 4.18D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84725 -0.00010 -0.00477 0.00125 -0.00342 2.84383 R2 2.52546 -0.00045 0.00025 -0.00118 -0.00077 2.52470 R3 2.05516 0.00014 0.00034 0.00058 0.00092 2.05609 R4 2.84249 -0.00004 -0.00538 0.00085 -0.00442 2.83807 R5 2.51755 0.00004 -0.00233 0.00107 -0.00108 2.51647 R6 2.05560 0.00010 0.00069 0.00024 0.00093 2.05653 R7 2.87987 0.00091 -0.00142 0.00438 0.00287 2.88274 R8 2.07688 0.00027 0.00033 0.00119 0.00152 2.07841 R9 2.08058 -0.00024 0.00073 -0.00146 -0.00074 2.07984 R10 2.89082 0.00017 0.00590 -0.00003 0.00519 2.89601 R11 2.89631 0.00001 -0.00571 0.00266 -0.00313 2.89318 R12 2.84960 0.00067 -0.00990 0.00529 -0.00444 2.84516 R13 2.87987 0.00091 -0.00142 0.00438 0.00287 2.88274 R14 2.89631 0.00001 -0.00571 0.00266 -0.00313 2.89318 R15 2.84960 0.00067 -0.00990 0.00529 -0.00444 2.84516 R16 2.08181 -0.00023 0.00039 -0.00141 -0.00102 2.08078 R17 2.07630 0.00013 0.00055 0.00051 0.00107 2.07737 R18 2.84249 -0.00004 -0.00538 0.00085 -0.00442 2.83807 R19 2.08058 -0.00024 0.00073 -0.00146 -0.00074 2.07984 R20 2.07688 0.00027 0.00033 0.00119 0.00152 2.07841 R21 2.05560 0.00010 0.00069 0.00024 0.00093 2.05653 R22 2.84725 -0.00010 -0.00477 0.00125 -0.00342 2.84383 R23 2.05516 0.00014 0.00034 0.00058 0.00092 2.05609 R24 2.08181 -0.00023 0.00039 -0.00141 -0.00102 2.08078 R25 2.07630 0.00013 0.00055 0.00051 0.00107 2.07737 R26 3.39122 -0.00131 -0.00778 -0.00610 -0.01388 3.37734 R27 2.04743 0.00011 0.00563 -0.00179 0.00384 2.05127 A1 2.14462 0.00012 0.00809 0.00296 0.01056 2.15518 A2 2.04550 0.00011 -0.00503 0.00061 -0.00419 2.04132 A3 2.09301 -0.00023 -0.00307 -0.00358 -0.00641 2.08660 A4 2.16762 -0.00003 0.00360 0.00071 0.00365 2.17127 A5 2.02768 0.00007 -0.00171 -0.00018 -0.00160 2.02608 A6 2.08789 -0.00005 -0.00184 -0.00050 -0.00205 2.08584 A7 2.01688 0.00031 0.00145 0.00374 0.00417 2.02105 A8 1.91863 -0.00010 -0.00523 -0.00373 -0.00868 1.90995 A9 1.89035 -0.00023 0.00185 0.00094 0.00303 1.89338 A10 1.91185 -0.00013 -0.00298 -0.00280 -0.00543 1.90642 A11 1.87851 0.00013 0.00428 0.00323 0.00768 1.88619 A12 1.83867 0.00000 0.00096 -0.00164 -0.00077 1.83790 A13 2.08279 -0.00024 0.00082 0.00022 0.00061 2.08340 A14 1.98063 0.00029 -0.00298 0.00184 -0.00064 1.98000 A15 2.10031 -0.00002 -0.00527 -0.00444 -0.00988 2.09043 A16 2.06074 -0.00004 0.00651 0.00232 0.00855 2.06929 A17 2.02382 -0.00025 0.00479 -0.00200 0.00250 2.02632 A18 2.08279 -0.00024 0.00082 0.00022 0.00061 2.08340 A19 2.06074 -0.00004 0.00651 0.00232 0.00855 2.06929 A20 1.98063 0.00029 -0.00298 0.00184 -0.00064 1.98000 A21 2.10031 -0.00002 -0.00527 -0.00444 -0.00988 2.09043 A22 2.02382 -0.00025 0.00479 -0.00200 0.00250 2.02632 A23 1.99547 -0.00002 -0.00526 0.00598 -0.00008 1.99539 A24 1.89747 -0.00011 0.00641 -0.00376 0.00287 1.90034 A25 1.92718 -0.00001 -0.00226 -0.00280 -0.00482 1.92236 A26 1.88313 0.00020 -0.00226 0.00448 0.00239 1.88552 A27 1.91294 -0.00001 0.00075 -0.00208 -0.00107 1.91188 A28 1.84061 -0.00004 0.00344 -0.00232 0.00102 1.84163 A29 2.01688 0.00031 0.00145 0.00374 0.00417 2.02105 A30 1.87851 0.00013 0.00428 0.00323 0.00768 1.88619 A31 1.91185 -0.00013 -0.00298 -0.00280 -0.00543 1.90642 A32 1.89035 -0.00023 0.00185 0.00094 0.00303 1.89338 A33 1.91863 -0.00010 -0.00523 -0.00373 -0.00868 1.90995 A34 1.83867 0.00000 0.00096 -0.00164 -0.00077 1.83790 A35 2.16762 -0.00003 0.00360 0.00071 0.00365 2.17127 A36 2.08789 -0.00005 -0.00184 -0.00050 -0.00205 2.08584 A37 2.02768 0.00007 -0.00171 -0.00018 -0.00160 2.02608 A38 2.14462 0.00012 0.00809 0.00296 0.01056 2.15518 A39 2.09301 -0.00023 -0.00307 -0.00358 -0.00641 2.08660 A40 2.04550 0.00011 -0.00503 0.00061 -0.00419 2.04132 A41 1.99547 -0.00002 -0.00526 0.00598 -0.00008 1.99539 A42 1.88313 0.00020 -0.00226 0.00448 0.00239 1.88552 A43 1.91294 -0.00001 0.00075 -0.00208 -0.00107 1.91188 A44 1.89747 -0.00011 0.00641 -0.00376 0.00287 1.90034 A45 1.92718 -0.00001 -0.00226 -0.00280 -0.00482 1.92236 A46 1.84061 -0.00004 0.00344 -0.00232 0.00102 1.84163 A47 2.15200 0.00029 -0.00031 0.00123 0.00096 2.15296 A48 2.05057 -0.00033 -0.01768 -0.00217 -0.01983 2.03074 A49 2.15200 0.00029 -0.00031 0.00123 0.00096 2.15296 A50 2.05057 -0.00033 -0.01768 -0.00217 -0.01983 2.03074 A51 1.88569 0.00013 0.01917 0.00204 0.02123 1.90693 D1 -0.43413 0.00013 0.02386 0.02868 0.05269 -0.38144 D2 1.67101 0.00028 0.02217 0.03564 0.05779 1.72880 D3 -2.60082 0.00017 0.02870 0.02916 0.05799 -2.54283 D4 2.71850 0.00018 0.02586 0.03036 0.05630 2.77481 D5 -1.45954 0.00033 0.02417 0.03731 0.06140 -1.39814 D6 0.55181 0.00022 0.03070 0.03084 0.06161 0.61342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13026 0.00005 0.00206 0.00169 0.00369 -3.12658 D9 3.13026 -0.00005 -0.00206 -0.00169 -0.00369 3.12658 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.19259 -0.00023 -0.03209 -0.02804 -0.06025 0.13234 D12 2.36718 -0.00025 -0.03936 -0.03203 -0.07155 2.29563 D13 -1.91558 -0.00043 -0.03997 -0.03544 -0.07541 -1.99099 D14 -2.94630 -0.00025 -0.01848 -0.04165 -0.06019 -3.00649 D15 -0.77170 -0.00027 -0.02576 -0.04564 -0.07149 -0.84319 D16 1.22872 -0.00045 -0.02636 -0.04905 -0.07535 1.15337 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.13880 -0.00002 0.01405 -0.01406 0.00006 -3.13874 D19 3.13880 0.00002 -0.01405 0.01406 -0.00006 3.13874 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.18261 0.00024 0.03081 0.02662 0.05736 -0.12525 D22 -2.73734 0.00022 0.02153 0.01858 0.04021 -2.69713 D23 1.03567 0.00027 0.02519 0.02635 0.05139 1.08706 D24 -2.36072 0.00025 0.03923 0.03110 0.07034 -2.29039 D25 1.36773 0.00022 0.02995 0.02306 0.05319 1.42093 D26 -1.14244 0.00027 0.03361 0.03083 0.06437 -1.07807 D27 1.93196 0.00025 0.03733 0.03272 0.06995 2.00191 D28 -0.62277 0.00022 0.02805 0.02468 0.05280 -0.56997 D29 -3.13295 0.00027 0.03171 0.03245 0.06398 -3.06896 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.52824 -0.00013 -0.00643 -0.00820 -0.01482 -2.54306 D32 2.52824 0.00013 0.00643 0.00820 0.01482 2.54306 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.97458 -0.00021 -0.01614 -0.02015 -0.03642 2.93816 D35 0.86149 -0.00019 -0.01927 -0.02247 -0.04177 0.81973 D36 -1.13432 -0.00025 -0.02250 -0.02106 -0.04370 -1.17802 D37 0.41190 -0.00016 -0.02328 -0.02732 -0.05058 0.36131 D38 -1.70119 -0.00014 -0.02640 -0.02964 -0.05593 -1.75712 D39 2.58618 -0.00020 -0.02963 -0.02823 -0.05786 2.52831 D40 -0.76939 -0.00018 -0.02327 -0.02857 -0.05183 -0.82122 D41 -2.88248 -0.00016 -0.02639 -0.03089 -0.05718 -2.93965 D42 1.40489 -0.00022 -0.02962 -0.02948 -0.05911 1.34578 D43 0.07735 0.00040 0.00095 -0.00255 -0.00138 0.07596 D44 2.51072 0.00057 0.00971 -0.00011 0.00983 2.52056 D45 -2.41806 0.00026 0.00742 0.00412 0.01131 -2.40676 D46 0.01531 0.00044 0.01619 0.00656 0.02252 0.03784 D47 0.18261 -0.00024 -0.03081 -0.02662 -0.05736 0.12525 D48 -1.93196 -0.00025 -0.03733 -0.03272 -0.06995 -2.00191 D49 2.36072 -0.00025 -0.03923 -0.03110 -0.07034 2.29039 D50 2.73734 -0.00022 -0.02153 -0.01858 -0.04021 2.69713 D51 0.62277 -0.00022 -0.02805 -0.02468 -0.05280 0.56997 D52 -1.36773 -0.00022 -0.02995 -0.02306 -0.05319 -1.42093 D53 -1.03567 -0.00027 -0.02519 -0.02635 -0.05139 -1.08706 D54 3.13295 -0.00027 -0.03171 -0.03245 -0.06398 3.06896 D55 1.14244 -0.00027 -0.03361 -0.03083 -0.06437 1.07807 D56 -0.41190 0.00016 0.02328 0.02732 0.05058 -0.36131 D57 1.70119 0.00014 0.02640 0.02964 0.05593 1.75712 D58 -2.58618 0.00020 0.02963 0.02823 0.05786 -2.52831 D59 -2.97458 0.00021 0.01614 0.02015 0.03642 -2.93816 D60 -0.86149 0.00019 0.01927 0.02247 0.04177 -0.81973 D61 1.13432 0.00025 0.02250 0.02106 0.04370 1.17802 D62 0.76939 0.00018 0.02327 0.02857 0.05183 0.82122 D63 2.88248 0.00016 0.02639 0.03089 0.05718 2.93965 D64 -1.40489 0.00022 0.02962 0.02948 0.05911 -1.34578 D65 -0.07735 -0.00040 -0.00095 0.00255 0.00138 -0.07596 D66 -2.51072 -0.00057 -0.00971 0.00011 -0.00983 -2.52056 D67 2.41806 -0.00026 -0.00742 -0.00412 -0.01131 2.40676 D68 -0.01531 -0.00044 -0.01619 -0.00656 -0.02252 -0.03784 D69 -0.19259 0.00023 0.03209 0.02804 0.06025 -0.13234 D70 2.94630 0.00025 0.01848 0.04165 0.06019 3.00649 D71 1.91558 0.00043 0.03997 0.03544 0.07541 1.99099 D72 -1.22872 0.00045 0.02636 0.04905 0.07535 -1.15337 D73 -2.36718 0.00025 0.03936 0.03203 0.07155 -2.29563 D74 0.77170 0.00027 0.02576 0.04564 0.07149 0.84319 D75 0.43413 -0.00013 -0.02386 -0.02868 -0.05269 0.38144 D76 -1.67101 -0.00028 -0.02217 -0.03564 -0.05779 -1.72880 D77 2.60082 -0.00017 -0.02870 -0.02916 -0.05799 2.54283 D78 -2.71850 -0.00018 -0.02586 -0.03036 -0.05630 -2.77481 D79 1.45954 -0.00033 -0.02417 -0.03731 -0.06140 1.39814 D80 -0.55181 -0.00022 -0.03070 -0.03084 -0.06161 -0.61342 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.169301 0.001800 NO RMS Displacement 0.046467 0.001200 NO Predicted change in Energy=-4.686518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101832 -2.805225 -0.668006 2 6 0 1.292348 2.035303 -0.665829 3 6 0 0.832953 0.884483 -1.514416 4 6 0 0.176373 -0.271477 -0.766252 5 6 0 0.176373 -0.271477 0.766252 6 6 0 0.286482 -1.611647 -1.498229 7 6 0 0.832953 0.884483 1.514416 8 6 0 1.292348 2.035303 0.665829 9 6 0 -0.101832 -2.805225 0.668006 10 6 0 0.286482 -1.611647 1.498229 11 6 0 -1.098454 -0.038062 0.000000 12 17 0 -1.973701 1.520161 0.000000 13 1 0 -0.381103 -3.709566 -1.204659 14 1 0 1.640961 2.915897 -1.201882 15 1 0 0.143962 1.252830 -2.288542 16 1 0 1.700541 0.487245 -2.062891 17 1 0 1.328845 -1.733337 -1.831544 18 1 0 -0.314490 -1.578679 -2.418118 19 1 0 1.700541 0.487245 2.062891 20 1 0 0.143962 1.252830 2.288542 21 1 0 1.640961 2.915897 1.201882 22 1 0 -0.381103 -3.709566 1.204659 23 1 0 1.328845 -1.733337 1.831544 24 1 0 -0.314490 -1.578679 2.418118 25 1 0 -1.816562 -0.852067 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.037307 0.000000 3 C 3.899254 1.501842 0.000000 4 C 2.550869 2.564512 1.525481 0.000000 5 C 2.924786 2.935557 2.639846 1.532504 0.000000 6 C 1.504888 3.873616 2.555300 1.531003 2.633638 7 C 4.387566 2.507768 3.028831 2.639846 1.525481 8 C 5.210909 1.331659 2.507768 2.935557 2.564512 9 C 1.336012 5.210909 4.387566 2.924786 2.550869 10 C 2.503595 4.358344 3.950357 2.633638 1.531003 11 C 3.016070 3.233899 2.621999 1.505592 1.505592 12 Cl 4.760157 3.372800 3.251899 2.901711 2.901711 13 H 1.088035 6.007853 4.761845 3.510475 4.001965 14 H 6.004465 1.088269 2.208438 3.534706 4.022179 15 H 4.376570 2.136411 1.099845 2.154514 3.414137 16 H 4.004324 2.124827 1.100606 2.140098 3.301939 17 H 2.132980 3.944981 2.683182 2.144778 3.195899 18 H 2.147681 4.325888 2.863647 2.162957 3.477058 19 H 4.641843 3.163704 3.702382 3.301939 2.140098 20 H 5.026868 3.264869 3.882380 3.414137 2.154514 21 H 6.266183 2.094116 3.486803 4.022179 3.534706 22 H 2.098261 6.269185 5.474723 4.001965 3.510475 23 H 3.073033 4.521157 4.277188 3.195899 2.144778 24 H 3.327732 5.015329 4.780023 3.477058 2.162957 25 H 2.683535 4.294829 3.511266 2.212694 2.212694 6 7 8 9 10 6 C 0.000000 7 C 3.950357 0.000000 8 C 4.358344 1.501842 0.000000 9 C 2.503595 3.899254 5.037307 0.000000 10 C 2.996457 2.555300 3.873616 1.504888 0.000000 11 C 2.576607 2.621999 3.233899 3.016070 2.576607 12 Cl 4.142624 3.251899 3.372800 4.760157 4.142624 13 H 2.221062 5.474723 6.269185 2.098261 3.486049 14 H 4.735092 3.486803 2.094116 6.266183 5.442782 15 H 2.974917 3.882380 3.264869 5.026868 4.750281 16 H 2.593020 3.702382 3.163704 4.641843 4.368808 17 H 1.101104 4.277188 4.521157 3.073033 3.491234 18 H 1.099295 4.780023 5.015329 3.327732 3.962326 19 H 4.368808 1.100606 2.124827 4.004324 2.593020 20 H 4.750281 1.099845 2.136411 4.376570 2.974917 21 H 5.442782 2.208438 1.088269 6.004465 4.735092 22 H 3.486049 4.761845 6.007853 1.088035 2.221062 23 H 3.491234 2.683182 3.944981 2.132980 1.101104 24 H 3.962326 2.863647 4.325888 2.147681 1.099295 25 H 2.691550 3.511266 4.294829 2.683535 2.691550 11 12 13 14 15 11 C 0.000000 12 Cl 1.787209 0.000000 13 H 3.930106 5.598001 0.000000 14 H 4.204140 4.056893 6.927158 0.000000 15 H 2.906445 3.129439 5.106453 2.487495 0.000000 16 H 3.516510 4.338490 4.762670 2.577449 1.749279 17 H 3.481421 4.984638 2.687449 4.702050 3.244994 18 H 2.972439 4.266507 2.453079 5.050172 2.871308 19 H 3.516510 4.338490 5.711685 4.069478 4.684446 20 H 2.906445 3.129439 6.091266 4.146066 4.577085 21 H 4.204140 4.056893 7.333277 2.403764 4.146066 22 H 3.930106 5.598001 2.409319 7.333277 6.091266 23 H 3.481421 4.984638 4.005987 5.560078 5.224581 24 H 2.972439 4.266507 4.203526 6.093390 5.511830 25 H 1.085488 2.377427 3.417169 5.253241 3.675822 16 17 18 19 20 16 H 0.000000 17 H 2.263330 0.000000 18 H 2.907675 1.751724 0.000000 19 H 4.125783 4.498418 5.329900 0.000000 20 H 4.684446 5.224581 5.511830 1.749279 0.000000 21 H 4.069478 5.560078 6.093390 2.577449 2.487495 22 H 5.711685 4.005987 4.203526 4.762670 5.106453 23 H 4.498418 3.663088 4.558958 2.263330 3.244994 24 H 5.329900 4.558958 4.836236 2.907675 2.871308 25 H 4.291770 3.744967 2.937938 4.291770 3.675822 21 22 23 24 25 21 H 0.000000 22 H 6.927158 0.000000 23 H 4.702050 2.687449 0.000000 24 H 5.050172 2.453079 1.751724 0.000000 25 H 5.253241 3.417169 3.744967 2.937938 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073959 2.792506 0.668006 2 6 0 1.342073 -2.041675 0.665829 3 6 0 0.877484 -0.892942 1.514416 4 6 0 0.215689 0.260041 0.766252 5 6 0 0.215689 0.260041 -0.766252 6 6 0 0.319742 1.600694 1.498229 7 6 0 0.877484 -0.892942 -1.514416 8 6 0 1.342073 -2.041675 -0.665829 9 6 0 -0.073959 2.792506 -0.668006 10 6 0 0.319742 1.600694 -1.498229 11 6 0 -1.058070 0.020869 0.000000 12 17 0 -1.926270 -1.541292 0.000000 13 1 0 -0.357313 3.695576 1.204659 14 1 0 1.694661 -2.920685 1.201882 15 1 0 0.190164 -1.264397 2.288542 16 1 0 1.743269 -0.491788 2.062891 17 1 0 1.361545 1.727092 1.831544 18 1 0 -0.281074 1.565012 2.418118 19 1 0 1.743269 -0.491788 -2.062891 20 1 0 0.190164 -1.264397 -2.288542 21 1 0 1.694661 -2.920685 -1.201882 22 1 0 -0.357313 3.695576 -1.204659 23 1 0 1.361545 1.727092 -1.831544 24 1 0 -0.281074 1.565012 -2.418118 25 1 0 -1.779848 0.831622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189288 0.7209546 0.6830882 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.7124919023 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153028668 A.U. after 11 cycles Convg = 0.4612D-08 -V/T = 2.0064 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 -0.000194875 -0.000692345 0.000119120 2 6 0.000434081 0.000633140 -0.000102451 3 6 -0.000006101 0.000071715 -0.000320031 4 6 0.002435088 0.000573401 -0.000651190 5 6 0.002435088 0.000573401 0.000651190 6 6 -0.000076573 0.000517683 0.000681294 7 6 -0.000006101 0.000071715 0.000320031 8 6 0.000434081 0.000633140 0.000102451 9 6 -0.000194875 -0.000692345 -0.000119120 10 6 -0.000076573 0.000517683 -0.000681294 11 6 -0.003050203 -0.002618263 0.000000000 12 17 -0.000637076 -0.000162518 0.000000000 13 1 0.000267070 -0.000052308 0.000023682 14 1 0.000282751 -0.000259965 -0.000008997 15 1 -0.000223181 -0.000050128 -0.000041309 16 1 -0.000334873 0.000284857 -0.000026428 17 1 -0.000316700 -0.000498093 -0.000306014 18 1 -0.000083134 0.000111781 -0.000027057 19 1 -0.000334873 0.000284857 0.000026428 20 1 -0.000223181 -0.000050128 0.000041309 21 1 0.000282751 -0.000259965 0.000008997 22 1 0.000267070 -0.000052308 -0.000023682 23 1 -0.000316700 -0.000498093 0.000306014 24 1 -0.000083134 0.000111781 0.000027057 25 1 -0.000679829 0.001501306 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050203 RMS 0.000716390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973923 RMS 0.000393375 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.10D-04 DEPred=-4.69D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 4.61D-01 DXNew= 1.2978D+00 1.3823D+00 Trust test= 1.30D+00 RLast= 4.61D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00249 0.00837 0.01070 0.01219 0.01553 Eigenvalues --- 0.01618 0.01838 0.01876 0.01998 0.02073 Eigenvalues --- 0.02758 0.02928 0.03204 0.03827 0.04111 Eigenvalues --- 0.04331 0.04565 0.05704 0.05898 0.05902 Eigenvalues --- 0.05919 0.08119 0.09759 0.09834 0.09859 Eigenvalues --- 0.10021 0.10056 0.10229 0.10253 0.10585 Eigenvalues --- 0.11452 0.11681 0.15583 0.15998 0.16000 Eigenvalues --- 0.16015 0.16062 0.18243 0.18449 0.19976 Eigenvalues --- 0.21876 0.22023 0.23265 0.24985 0.27658 Eigenvalues --- 0.29820 0.30672 0.31025 0.31367 0.32134 Eigenvalues --- 0.32204 0.32282 0.32307 0.32309 0.32315 Eigenvalues --- 0.32426 0.32459 0.32675 0.32811 0.33332 Eigenvalues --- 0.33595 0.34127 0.34163 0.34271 0.34301 Eigenvalues --- 0.35133 0.38211 0.56535 0.56967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.58603138D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90451 -1.50856 0.60405 Iteration 1 RMS(Cart)= 0.03705878 RMS(Int)= 0.00065558 Iteration 2 RMS(Cart)= 0.00086781 RMS(Int)= 0.00015495 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015495 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84383 0.00056 0.00016 -0.00025 -0.00004 2.84379 R2 2.52470 -0.00017 -0.00086 0.00057 -0.00020 2.52450 R3 2.05609 -0.00004 0.00060 -0.00036 0.00024 2.05633 R4 2.83807 0.00058 -0.00033 -0.00002 -0.00029 2.83778 R5 2.51647 0.00024 0.00062 -0.00012 0.00061 2.51708 R6 2.05653 -0.00012 0.00037 -0.00036 0.00001 2.05654 R7 2.88274 0.00071 0.00357 -0.00212 0.00139 2.88413 R8 2.07841 0.00015 0.00115 0.00030 0.00145 2.07986 R9 2.07984 -0.00035 -0.00116 -0.00024 -0.00140 2.07844 R10 2.89601 0.00015 0.00067 0.00072 0.00102 2.89703 R11 2.89318 0.00036 0.00106 -0.00260 -0.00158 2.89160 R12 2.84516 0.00197 0.00274 0.00272 0.00554 2.85069 R13 2.88274 0.00071 0.00357 -0.00212 0.00139 2.88413 R14 2.89318 0.00036 0.00106 -0.00260 -0.00158 2.89160 R15 2.84516 0.00197 0.00274 0.00272 0.00554 2.85069 R16 2.08078 -0.00015 -0.00119 0.00067 -0.00052 2.08026 R17 2.07737 0.00007 0.00059 0.00055 0.00114 2.07851 R18 2.83807 0.00058 -0.00033 -0.00002 -0.00029 2.83778 R19 2.07984 -0.00035 -0.00116 -0.00024 -0.00140 2.07844 R20 2.07841 0.00015 0.00115 0.00030 0.00145 2.07986 R21 2.05653 -0.00012 0.00037 -0.00036 0.00001 2.05654 R22 2.84383 0.00056 0.00016 -0.00025 -0.00004 2.84379 R23 2.05609 -0.00004 0.00060 -0.00036 0.00024 2.05633 R24 2.08078 -0.00015 -0.00119 0.00067 -0.00052 2.08026 R25 2.07737 0.00007 0.00059 0.00055 0.00114 2.07851 R26 3.37734 0.00017 -0.00724 0.00203 -0.00521 3.37212 R27 2.05127 -0.00068 -0.00037 0.00012 -0.00025 2.05103 A1 2.15518 -0.00023 0.00403 0.00117 0.00489 2.16007 A2 2.04132 0.00012 -0.00035 -0.00297 -0.00317 2.03814 A3 2.08660 0.00011 -0.00370 0.00175 -0.00181 2.08479 A4 2.17127 -0.00023 0.00084 0.00164 0.00206 2.17333 A5 2.02608 0.00004 -0.00028 -0.00241 -0.00246 2.02362 A6 2.08584 0.00019 -0.00060 0.00075 0.00040 2.08624 A7 2.02105 0.00045 0.00278 -0.00063 0.00150 2.02256 A8 1.90995 0.00012 -0.00429 0.00435 0.00029 1.91024 A9 1.89338 -0.00036 0.00148 -0.00316 -0.00150 1.89188 A10 1.90642 -0.00022 -0.00288 0.00149 -0.00119 1.90523 A11 1.88619 -0.00005 0.00403 -0.00215 0.00206 1.88825 A12 1.83790 0.00002 -0.00135 0.00001 -0.00143 1.83647 A13 2.08340 -0.00020 -0.00001 0.00177 0.00150 2.08490 A14 1.98000 0.00043 0.00146 0.00078 0.00252 1.98252 A15 2.09043 0.00061 -0.00534 0.00036 -0.00515 2.08528 A16 2.06929 -0.00023 0.00329 0.00149 0.00462 2.07391 A17 2.02632 -0.00112 -0.00102 -0.00556 -0.00671 2.01961 A18 2.08340 -0.00020 -0.00001 0.00177 0.00150 2.08490 A19 2.06929 -0.00023 0.00329 0.00149 0.00462 2.07391 A20 1.98000 0.00043 0.00146 0.00078 0.00252 1.98252 A21 2.09043 0.00061 -0.00534 0.00036 -0.00515 2.08528 A22 2.02632 -0.00112 -0.00102 -0.00556 -0.00671 2.01961 A23 1.99539 0.00050 0.00352 0.00001 0.00306 1.99846 A24 1.90034 -0.00045 -0.00178 -0.00131 -0.00300 1.89735 A25 1.92236 -0.00009 -0.00281 0.00035 -0.00229 1.92007 A26 1.88552 0.00029 0.00370 0.00324 0.00704 1.89255 A27 1.91188 -0.00023 -0.00147 -0.00137 -0.00266 1.90922 A28 1.84163 -0.00006 -0.00142 -0.00095 -0.00244 1.83919 A29 2.02105 0.00045 0.00278 -0.00063 0.00150 2.02256 A30 1.88619 -0.00005 0.00403 -0.00215 0.00206 1.88825 A31 1.90642 -0.00022 -0.00288 0.00149 -0.00119 1.90523 A32 1.89338 -0.00036 0.00148 -0.00316 -0.00150 1.89188 A33 1.90995 0.00012 -0.00429 0.00435 0.00029 1.91024 A34 1.83790 0.00002 -0.00135 0.00001 -0.00143 1.83647 A35 2.17127 -0.00023 0.00084 0.00164 0.00206 2.17333 A36 2.08584 0.00019 -0.00060 0.00075 0.00040 2.08624 A37 2.02608 0.00004 -0.00028 -0.00241 -0.00246 2.02362 A38 2.15518 -0.00023 0.00403 0.00117 0.00489 2.16007 A39 2.08660 0.00011 -0.00370 0.00175 -0.00181 2.08479 A40 2.04132 0.00012 -0.00035 -0.00297 -0.00317 2.03814 A41 1.99539 0.00050 0.00352 0.00001 0.00306 1.99846 A42 1.88552 0.00029 0.00370 0.00324 0.00704 1.89255 A43 1.91188 -0.00023 -0.00147 -0.00137 -0.00266 1.90922 A44 1.90034 -0.00045 -0.00178 -0.00131 -0.00300 1.89735 A45 1.92236 -0.00009 -0.00281 0.00035 -0.00229 1.92007 A46 1.84163 -0.00006 -0.00142 -0.00095 -0.00244 1.83919 A47 2.15296 0.00024 0.00108 -0.00341 -0.00232 2.15064 A48 2.03074 0.00097 -0.00587 0.00804 0.00228 2.03302 A49 2.15296 0.00024 0.00108 -0.00341 -0.00232 2.15064 A50 2.03074 0.00097 -0.00587 0.00804 0.00228 2.03302 A51 1.90693 -0.00116 0.00612 -0.00511 0.00094 1.90787 D1 -0.38144 0.00007 0.03137 0.00799 0.03941 -0.34203 D2 1.72880 0.00044 0.03714 0.01121 0.04832 1.77712 D3 -2.54283 0.00007 0.03286 0.00952 0.04246 -2.50037 D4 2.77481 0.00005 0.03327 0.01194 0.04524 2.82004 D5 -1.39814 0.00042 0.03904 0.01516 0.05415 -1.34398 D6 0.61342 0.00005 0.03477 0.01347 0.04829 0.66171 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12658 -0.00002 0.00193 0.00409 0.00599 -3.12059 D9 3.12658 0.00002 -0.00193 -0.00409 -0.00599 3.12059 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.13234 -0.00013 -0.03259 -0.02464 -0.05724 0.07510 D12 2.29563 0.00001 -0.03785 -0.01955 -0.05746 2.23817 D13 -1.99099 -0.00010 -0.04092 -0.01895 -0.05981 -2.05079 D14 -3.00649 -0.00024 -0.04182 -0.01680 -0.05863 -3.06512 D15 -0.84319 -0.00009 -0.04708 -0.01171 -0.05885 -0.90204 D16 1.15337 -0.00021 -0.05015 -0.01111 -0.06120 1.09217 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.13874 -0.00011 -0.00953 0.00810 -0.00143 -3.14017 D19 3.13874 0.00011 0.00953 -0.00810 0.00143 3.14017 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.12525 0.00012 0.03085 0.02333 0.05420 -0.07105 D22 -2.69713 0.00019 0.02167 0.01596 0.03769 -2.65944 D23 1.08706 0.00073 0.02929 0.02468 0.05393 1.14099 D24 -2.29039 -0.00020 0.03684 0.01675 0.05366 -2.23673 D25 1.42093 -0.00013 0.02767 0.00938 0.03715 1.45807 D26 -1.07807 0.00041 0.03528 0.01811 0.05339 -1.02468 D27 2.00191 -0.00008 0.03779 0.01711 0.05487 2.05677 D28 -0.56997 -0.00002 0.02861 0.00974 0.03835 -0.53161 D29 -3.06896 0.00053 0.03623 0.01847 0.05460 -3.01437 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.54306 -0.00014 -0.00902 -0.00752 -0.01663 -2.55969 D32 2.54306 0.00014 0.00902 0.00752 0.01663 2.55969 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.93816 -0.00011 -0.02193 -0.00011 -0.02210 2.91606 D35 0.81973 -0.00007 -0.02462 -0.00080 -0.02545 0.79428 D36 -1.17802 -0.00004 -0.02417 -0.00071 -0.02496 -1.20299 D37 0.36131 -0.00005 -0.02986 -0.00751 -0.03740 0.32391 D38 -1.75712 -0.00001 -0.03256 -0.00821 -0.04076 -1.79788 D39 2.52831 0.00002 -0.03211 -0.00812 -0.04027 2.48804 D40 -0.82122 0.00001 -0.03100 -0.00630 -0.03727 -0.85849 D41 -2.93965 0.00005 -0.03370 -0.00700 -0.04062 -2.98027 D42 1.34578 0.00008 -0.03324 -0.00691 -0.04014 1.30565 D43 0.07596 0.00021 -0.00190 -0.00573 -0.00748 0.06849 D44 2.52056 -0.00012 0.00227 -0.00809 -0.00554 2.51501 D45 -2.40676 0.00021 0.00516 0.00091 0.00586 -2.40090 D46 0.03784 -0.00013 0.00932 -0.00145 0.00779 0.04562 D47 0.12525 -0.00012 -0.03085 -0.02333 -0.05420 0.07105 D48 -2.00191 0.00008 -0.03779 -0.01711 -0.05487 -2.05677 D49 2.29039 0.00020 -0.03684 -0.01675 -0.05366 2.23673 D50 2.69713 -0.00019 -0.02167 -0.01596 -0.03769 2.65944 D51 0.56997 0.00002 -0.02861 -0.00974 -0.03835 0.53161 D52 -1.42093 0.00013 -0.02767 -0.00938 -0.03715 -1.45807 D53 -1.08706 -0.00073 -0.02929 -0.02468 -0.05393 -1.14099 D54 3.06896 -0.00053 -0.03623 -0.01847 -0.05460 3.01437 D55 1.07807 -0.00041 -0.03528 -0.01811 -0.05339 1.02468 D56 -0.36131 0.00005 0.02986 0.00751 0.03740 -0.32391 D57 1.75712 0.00001 0.03256 0.00821 0.04076 1.79788 D58 -2.52831 -0.00002 0.03211 0.00812 0.04027 -2.48804 D59 -2.93816 0.00011 0.02193 0.00011 0.02210 -2.91606 D60 -0.81973 0.00007 0.02462 0.00080 0.02545 -0.79428 D61 1.17802 0.00004 0.02417 0.00071 0.02496 1.20299 D62 0.82122 -0.00001 0.03100 0.00630 0.03727 0.85849 D63 2.93965 -0.00005 0.03370 0.00700 0.04062 2.98027 D64 -1.34578 -0.00008 0.03324 0.00691 0.04014 -1.30565 D65 -0.07596 -0.00021 0.00190 0.00573 0.00748 -0.06849 D66 -2.52056 0.00012 -0.00227 0.00809 0.00554 -2.51501 D67 2.40676 -0.00021 -0.00516 -0.00091 -0.00586 2.40090 D68 -0.03784 0.00013 -0.00932 0.00145 -0.00779 -0.04562 D69 -0.13234 0.00013 0.03259 0.02464 0.05724 -0.07510 D70 3.00649 0.00024 0.04182 0.01680 0.05863 3.06512 D71 1.99099 0.00010 0.04092 0.01895 0.05981 2.05079 D72 -1.15337 0.00021 0.05015 0.01111 0.06120 -1.09217 D73 -2.29563 -0.00001 0.03785 0.01955 0.05746 -2.23817 D74 0.84319 0.00009 0.04708 0.01171 0.05885 0.90204 D75 0.38144 -0.00007 -0.03137 -0.00799 -0.03941 0.34203 D76 -1.72880 -0.00044 -0.03714 -0.01121 -0.04832 -1.77712 D77 2.54283 -0.00007 -0.03286 -0.00952 -0.04246 2.50037 D78 -2.77481 -0.00005 -0.03327 -0.01194 -0.04524 -2.82004 D79 1.39814 -0.00042 -0.03904 -0.01516 -0.05415 1.34398 D80 -0.61342 -0.00005 -0.03477 -0.01347 -0.04829 -0.66171 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.147816 0.001800 NO RMS Displacement 0.037004 0.001200 NO Predicted change in Energy=-1.595666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070391 -2.808787 -0.667954 2 6 0 1.327759 2.019259 -0.665991 3 6 0 0.814702 0.893400 -1.517043 4 6 0 0.171539 -0.269524 -0.766521 5 6 0 0.171539 -0.269524 0.766521 6 6 0 0.274278 -1.606140 -1.504297 7 6 0 0.814702 0.893400 1.517043 8 6 0 1.327759 2.019259 0.665991 9 6 0 -0.070391 -2.808787 0.667954 10 6 0 0.274278 -1.606140 1.504297 11 6 0 -1.107581 -0.041624 0.000000 12 17 0 -1.983636 1.512979 0.000000 13 1 0 -0.312255 -3.724955 -1.202960 14 1 0 1.719182 2.881449 -1.202423 15 1 0 0.098692 1.287931 -2.253948 16 1 0 1.651743 0.497825 -2.110832 17 1 0 1.303494 -1.719214 -1.878124 18 1 0 -0.360602 -1.577476 -2.402006 19 1 0 1.651743 0.497825 2.110832 20 1 0 0.098692 1.287931 2.253948 21 1 0 1.719182 2.881449 1.202423 22 1 0 -0.312255 -3.724955 1.202960 23 1 0 1.303494 -1.719214 1.878124 24 1 0 -0.360602 -1.577476 2.402006 25 1 0 -1.823702 -0.857203 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.026415 0.000000 3 C 3.900068 1.501691 0.000000 4 C 2.552665 2.566219 1.526216 0.000000 5 C 2.926449 2.937255 2.642105 1.533043 0.000000 6 C 1.504867 3.867311 2.557327 1.530166 2.636989 7 C 4.389053 2.509268 3.034087 2.642105 1.526216 8 C 5.200409 1.331983 2.509268 2.937255 2.566219 9 C 1.335907 5.200409 4.389053 2.926449 2.552665 10 C 2.506756 4.354709 3.958314 2.636989 1.530166 11 C 3.029705 3.259089 2.621233 1.508522 1.508522 12 Cl 4.773293 3.415436 3.242838 2.899940 2.899940 13 H 1.088161 5.997832 4.764230 3.516325 4.006609 14 H 5.988907 1.088275 2.206673 3.537490 4.024993 15 H 4.396255 2.137067 1.100615 2.154858 3.399148 16 H 3.997665 2.123039 1.099865 2.141728 3.325506 17 H 2.130549 3.930145 2.682359 2.149089 3.221347 18 H 2.146459 4.335991 2.875714 2.160723 3.468931 19 H 4.649847 3.182841 3.744142 3.325506 2.141728 20 H 5.034798 3.251384 3.858588 3.399148 2.154858 21 H 6.251372 2.094649 3.487968 4.024993 3.537490 22 H 2.097184 6.259283 5.477012 4.006609 3.516325 23 H 3.091478 4.522090 4.311825 3.221347 2.149089 24 H 3.320392 5.019928 4.779699 3.468931 2.160723 25 H 2.707202 4.318482 3.511013 2.216734 2.216734 6 7 8 9 10 6 C 0.000000 7 C 3.958314 0.000000 8 C 4.354709 1.501691 0.000000 9 C 2.506756 3.900068 5.026415 0.000000 10 C 3.008593 2.557327 3.867311 1.504867 0.000000 11 C 2.572966 2.621233 3.259089 3.029705 2.572966 12 Cl 4.134004 3.242838 3.415436 4.773293 4.134004 13 H 2.219055 5.477012 6.259283 2.097184 3.487497 14 H 4.724121 3.487968 2.094649 6.251372 5.436224 15 H 2.994737 3.858588 3.251384 5.034798 4.746670 16 H 2.586883 3.744142 3.182841 4.649847 4.403775 17 H 1.100826 4.311825 4.522090 3.091478 3.537349 18 H 1.099898 4.779699 5.019928 3.320392 3.957663 19 H 4.403775 1.099865 2.123039 3.997665 2.586883 20 H 4.746670 1.100615 2.137067 4.396255 2.994737 21 H 5.436224 2.206673 1.088275 5.988907 4.724121 22 H 3.487497 4.764230 5.997832 1.088161 2.219055 23 H 3.537349 2.682359 3.930145 2.130549 1.100826 24 H 3.957663 2.875714 4.335991 2.146459 1.099898 25 H 2.687999 3.511013 4.318482 2.707202 2.687999 11 12 13 14 15 11 C 0.000000 12 Cl 1.784451 0.000000 13 H 3.955576 5.628195 0.000000 14 H 4.240373 4.126669 6.911679 0.000000 15 H 2.881509 3.076852 5.138335 2.504195 0.000000 16 H 3.515748 4.324596 4.744828 2.551748 1.748347 17 H 3.486394 4.977916 2.662610 4.668561 3.261244 18 H 2.947279 4.237309 2.460024 5.064238 2.905758 19 H 3.515748 4.324596 5.715801 4.082140 4.699739 20 H 2.881509 3.076852 6.103124 4.136640 4.507897 21 H 4.240373 4.126669 7.318277 2.404847 4.136640 22 H 3.955576 5.628195 2.405919 7.318277 6.103124 23 H 3.486394 4.977916 4.015809 5.552357 5.250571 24 H 2.947279 4.237309 4.196401 6.099133 5.486294 25 H 1.085357 2.375572 3.457685 5.289175 3.657524 16 17 18 19 20 16 H 0.000000 17 H 2.256256 0.000000 18 H 2.905372 1.750359 0.000000 19 H 4.221664 4.576932 5.359302 0.000000 20 H 4.699739 5.250571 5.486294 1.748347 0.000000 21 H 4.082140 5.552357 6.099133 2.551748 2.504195 22 H 5.715801 4.015809 4.196401 4.744828 5.138335 23 H 4.576932 3.756248 4.594434 2.256256 3.261244 24 H 5.359302 4.594434 4.804012 2.905372 2.905758 25 H 4.286074 3.748302 2.903290 4.286074 3.657524 21 22 23 24 25 21 H 0.000000 22 H 6.911679 0.000000 23 H 4.668561 2.662610 0.000000 24 H 5.064238 2.460024 1.750359 0.000000 25 H 5.289175 3.457685 3.748302 2.903290 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048579 2.794405 0.667954 2 6 0 1.379812 -2.024780 0.665991 3 6 0 0.859707 -0.902160 1.517043 4 6 0 0.209265 0.256709 0.766521 5 6 0 0.209265 0.256709 -0.766521 6 6 0 0.303623 1.593943 1.504297 7 6 0 0.859707 -0.902160 -1.517043 8 6 0 1.379812 -2.024780 -0.665991 9 6 0 -0.048579 2.794405 -0.667954 10 6 0 0.303623 1.593943 -1.504297 11 6 0 -1.068400 0.020794 0.000000 12 17 0 -1.934692 -1.539271 0.000000 13 1 0 -0.296183 3.709039 1.202960 14 1 0 1.776633 -2.884499 1.202423 15 1 0 0.146184 -1.301172 2.253948 16 1 0 1.694251 -0.501345 2.110832 17 1 0 1.332110 1.713467 1.878124 18 1 0 -0.331065 1.561299 2.402006 19 1 0 1.694251 -0.501345 -2.110832 20 1 0 0.146184 -1.301172 -2.253948 21 1 0 1.776633 -2.884499 -1.202423 22 1 0 -0.296183 3.709039 -1.202960 23 1 0 1.332110 1.713467 -1.878124 24 1 0 -0.331065 1.561299 -2.402006 25 1 0 -1.789621 0.831868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081450 0.7219474 0.6822511 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.1089948907 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153295292 A.U. after 11 cycles Convg = 0.2740D-08 -V/T = 2.0064 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 -0.000084147 -0.000517294 0.000252530 2 6 0.000104686 0.000473484 0.000203786 3 6 -0.000193541 -0.000115095 -0.000432463 4 6 0.000798068 0.000943443 -0.000433777 5 6 0.000798068 0.000943443 0.000433777 6 6 -0.000107352 0.000069547 0.000452424 7 6 -0.000193541 -0.000115095 0.000432463 8 6 0.000104686 0.000473484 -0.000203786 9 6 -0.000084147 -0.000517294 -0.000252530 10 6 -0.000107352 0.000069547 -0.000452424 11 6 -0.000411568 -0.003366811 0.000000000 12 17 -0.000560767 0.000794252 0.000000000 13 1 0.000096834 0.000049816 -0.000009353 14 1 0.000151253 -0.000115037 0.000065008 15 1 0.000080645 -0.000011441 0.000239003 16 1 -0.000062064 0.000063456 0.000006282 17 1 -0.000069429 -0.000222245 -0.000047802 18 1 0.000062858 0.000086083 0.000051710 19 1 -0.000062064 0.000063456 -0.000006282 20 1 0.000080645 -0.000011441 -0.000239003 21 1 0.000151253 -0.000115037 -0.000065008 22 1 0.000096834 0.000049816 0.000009353 23 1 -0.000069429 -0.000222245 0.000047802 24 1 0.000062858 0.000086083 -0.000051710 25 1 -0.000583290 0.001163127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366811 RMS 0.000517820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000969241 RMS 0.000223013 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.67D-04 DEPred=-1.60D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.1826D+00 1.1026D+00 Trust test= 1.67D+00 RLast= 3.68D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00826 0.01071 0.01220 0.01543 Eigenvalues --- 0.01618 0.01835 0.01873 0.01999 0.02072 Eigenvalues --- 0.02751 0.02923 0.03201 0.03814 0.04007 Eigenvalues --- 0.04268 0.04546 0.05686 0.05853 0.05891 Eigenvalues --- 0.05899 0.07824 0.09787 0.09800 0.09894 Eigenvalues --- 0.10043 0.10075 0.10209 0.10302 0.10464 Eigenvalues --- 0.11462 0.11695 0.15637 0.15996 0.16000 Eigenvalues --- 0.16018 0.16066 0.18433 0.18609 0.19565 Eigenvalues --- 0.21919 0.22007 0.22931 0.24044 0.27775 Eigenvalues --- 0.29908 0.30714 0.30903 0.31366 0.31726 Eigenvalues --- 0.32213 0.32282 0.32302 0.32307 0.32315 Eigenvalues --- 0.32424 0.32459 0.32741 0.32772 0.33359 Eigenvalues --- 0.33599 0.33909 0.34163 0.34218 0.34301 Eigenvalues --- 0.34632 0.35317 0.56603 0.56976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.00121632D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54332 -0.65080 -0.00872 0.11619 Iteration 1 RMS(Cart)= 0.01527569 RMS(Int)= 0.00011661 Iteration 2 RMS(Cart)= 0.00015796 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002278 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84379 0.00036 0.00097 -0.00040 0.00057 2.84436 R2 2.52450 -0.00027 -0.00006 -0.00088 -0.00095 2.52355 R3 2.05633 -0.00006 -0.00001 -0.00008 -0.00010 2.05623 R4 2.83778 0.00038 0.00103 -0.00003 0.00100 2.83878 R5 2.51708 -0.00023 0.00075 -0.00110 -0.00034 2.51674 R6 2.05654 -0.00007 -0.00019 0.00005 -0.00013 2.05641 R7 2.88413 0.00033 0.00063 0.00005 0.00068 2.88481 R8 2.07986 -0.00022 0.00058 -0.00110 -0.00051 2.07935 R9 2.07844 -0.00007 -0.00078 0.00047 -0.00031 2.07813 R10 2.89703 -0.00008 -0.00078 0.00066 -0.00010 2.89693 R11 2.89160 0.00025 0.00023 -0.00018 0.00005 2.89164 R12 2.85069 0.00067 0.00479 -0.00145 0.00333 2.85402 R13 2.88413 0.00033 0.00063 0.00005 0.00068 2.88481 R14 2.89160 0.00025 0.00023 -0.00018 0.00005 2.89164 R15 2.85069 0.00067 0.00479 -0.00145 0.00333 2.85402 R16 2.08026 -0.00003 -0.00023 0.00028 0.00006 2.08032 R17 2.07851 -0.00007 0.00043 -0.00027 0.00016 2.07867 R18 2.83778 0.00038 0.00103 -0.00003 0.00100 2.83878 R19 2.07844 -0.00007 -0.00078 0.00047 -0.00031 2.07813 R20 2.07986 -0.00022 0.00058 -0.00110 -0.00051 2.07935 R21 2.05654 -0.00007 -0.00019 0.00005 -0.00013 2.05641 R22 2.84379 0.00036 0.00097 -0.00040 0.00057 2.84436 R23 2.05633 -0.00006 -0.00001 -0.00008 -0.00010 2.05623 R24 2.08026 -0.00003 -0.00023 0.00028 0.00006 2.08032 R25 2.07851 -0.00007 0.00043 -0.00027 0.00016 2.07867 R26 3.37212 0.00097 -0.00032 0.00387 0.00355 3.37568 R27 2.05103 -0.00049 -0.00129 -0.00021 -0.00149 2.04953 A1 2.16007 -0.00018 0.00046 -0.00054 -0.00003 2.16005 A2 2.03814 0.00004 -0.00061 -0.00043 -0.00107 2.03707 A3 2.08479 0.00013 0.00011 0.00094 0.00102 2.08581 A4 2.17333 -0.00013 0.00025 0.00016 0.00039 2.17371 A5 2.02362 0.00010 -0.00094 0.00049 -0.00044 2.02318 A6 2.08624 0.00003 0.00068 -0.00064 0.00005 2.08629 A7 2.02256 0.00026 0.00018 0.00039 0.00056 2.02312 A8 1.91024 -0.00006 0.00178 -0.00201 -0.00022 1.91002 A9 1.89188 -0.00016 -0.00138 0.00008 -0.00129 1.89060 A10 1.90523 -0.00006 0.00033 0.00012 0.00044 1.90567 A11 1.88825 -0.00005 -0.00027 0.00050 0.00026 1.88851 A12 1.83647 0.00005 -0.00082 0.00103 0.00020 1.83666 A13 2.08490 -0.00013 0.00064 -0.00022 0.00040 2.08530 A14 1.98252 0.00029 0.00183 0.00031 0.00211 1.98463 A15 2.08528 0.00036 -0.00105 0.00094 -0.00013 2.08515 A16 2.07391 -0.00017 0.00074 -0.00086 -0.00007 2.07383 A17 2.01961 -0.00064 -0.00454 0.00003 -0.00448 2.01512 A18 2.08490 -0.00013 0.00064 -0.00022 0.00040 2.08530 A19 2.07391 -0.00017 0.00074 -0.00086 -0.00007 2.07383 A20 1.98252 0.00029 0.00183 0.00031 0.00211 1.98463 A21 2.08528 0.00036 -0.00105 0.00094 -0.00013 2.08515 A22 2.01961 -0.00064 -0.00454 0.00003 -0.00448 2.01512 A23 1.99846 0.00036 0.00236 0.00102 0.00346 2.00192 A24 1.89735 -0.00024 -0.00278 -0.00007 -0.00292 1.89443 A25 1.92007 -0.00006 -0.00043 -0.00022 -0.00066 1.91941 A26 1.89255 0.00007 0.00386 -0.00012 0.00374 1.89629 A27 1.90922 -0.00017 -0.00143 -0.00101 -0.00246 1.90676 A28 1.83919 0.00001 -0.00188 0.00037 -0.00151 1.83768 A29 2.02256 0.00026 0.00018 0.00039 0.00056 2.02312 A30 1.88825 -0.00005 -0.00027 0.00050 0.00026 1.88851 A31 1.90523 -0.00006 0.00033 0.00012 0.00044 1.90567 A32 1.89188 -0.00016 -0.00138 0.00008 -0.00129 1.89060 A33 1.91024 -0.00006 0.00178 -0.00201 -0.00022 1.91002 A34 1.83647 0.00005 -0.00082 0.00103 0.00020 1.83666 A35 2.17333 -0.00013 0.00025 0.00016 0.00039 2.17371 A36 2.08624 0.00003 0.00068 -0.00064 0.00005 2.08629 A37 2.02362 0.00010 -0.00094 0.00049 -0.00044 2.02318 A38 2.16007 -0.00018 0.00046 -0.00054 -0.00003 2.16005 A39 2.08479 0.00013 0.00011 0.00094 0.00102 2.08581 A40 2.03814 0.00004 -0.00061 -0.00043 -0.00107 2.03707 A41 1.99846 0.00036 0.00236 0.00102 0.00346 2.00192 A42 1.89255 0.00007 0.00386 -0.00012 0.00374 1.89629 A43 1.90922 -0.00017 -0.00143 -0.00101 -0.00246 1.90676 A44 1.89735 -0.00024 -0.00278 -0.00007 -0.00292 1.89443 A45 1.92007 -0.00006 -0.00043 -0.00022 -0.00066 1.91941 A46 1.83919 0.00001 -0.00188 0.00037 -0.00151 1.83768 A47 2.15064 -0.00010 -0.00132 -0.00316 -0.00452 2.14612 A48 2.03302 0.00073 0.00569 0.00369 0.00941 2.04244 A49 2.15064 -0.00010 -0.00132 -0.00316 -0.00452 2.14612 A50 2.03302 0.00073 0.00569 0.00369 0.00941 2.04244 A51 1.90787 -0.00062 -0.00429 -0.00088 -0.00516 1.90271 D1 -0.34203 0.00002 0.01261 -0.00138 0.01121 -0.33083 D2 1.77712 0.00018 0.01713 -0.00090 0.01621 1.79333 D3 -2.50037 0.00003 0.01307 -0.00062 0.01243 -2.48794 D4 2.82004 0.00000 0.01513 0.00024 0.01536 2.83541 D5 -1.34398 0.00016 0.01965 0.00072 0.02036 -1.32362 D6 0.66171 0.00000 0.01559 0.00100 0.01659 0.67830 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12059 -0.00002 0.00259 0.00168 0.00429 -3.11630 D9 3.12059 0.00002 -0.00259 -0.00168 -0.00429 3.11630 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.07510 -0.00001 -0.02041 -0.00507 -0.02546 0.04964 D12 2.23817 0.00006 -0.01836 -0.00628 -0.02463 2.21355 D13 -2.05079 0.00001 -0.01914 -0.00607 -0.02519 -2.07599 D14 -3.06512 -0.00011 -0.02296 -0.00606 -0.02901 -3.09413 D15 -0.90204 -0.00004 -0.02091 -0.00726 -0.02817 -0.93021 D16 1.09217 -0.00009 -0.02169 -0.00706 -0.02874 1.06343 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14017 -0.00010 -0.00263 -0.00102 -0.00366 3.13935 D19 3.14017 0.00010 0.00263 0.00102 0.00366 -3.13935 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.07105 0.00000 0.01924 0.00482 0.02409 -0.04696 D22 -2.65944 0.00007 0.01333 0.00644 0.01975 -2.63969 D23 1.14099 0.00028 0.02047 0.00457 0.02506 1.16605 D24 -2.23673 -0.00006 0.01644 0.00712 0.02360 -2.21313 D25 1.45807 0.00001 0.01053 0.00875 0.01926 1.47733 D26 -1.02468 0.00022 0.01768 0.00687 0.02457 -1.00012 D27 2.05677 -0.00006 0.01739 0.00559 0.02300 2.07977 D28 -0.53161 0.00000 0.01148 0.00721 0.01866 -0.51296 D29 -3.01437 0.00022 0.01862 0.00534 0.02397 -2.99040 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.55969 -0.00008 -0.00660 0.00133 -0.00525 -2.56494 D32 2.55969 0.00008 0.00660 -0.00133 0.00525 2.56494 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.91606 -0.00007 -0.00597 -0.00014 -0.00611 2.90995 D35 0.79428 -0.00005 -0.00681 -0.00064 -0.00747 0.78681 D36 -1.20299 -0.00002 -0.00591 -0.00048 -0.00639 -1.20938 D37 0.32391 -0.00001 -0.01183 0.00126 -0.01058 0.31333 D38 -1.79788 0.00000 -0.01267 0.00076 -0.01193 -1.80981 D39 2.48804 0.00004 -0.01177 0.00092 -0.01086 2.47718 D40 -0.85849 0.00011 -0.01162 0.00201 -0.00961 -0.86809 D41 -2.98027 0.00012 -0.01246 0.00152 -0.01096 -2.99123 D42 1.30565 0.00016 -0.01156 0.00167 -0.00989 1.29576 D43 0.06849 0.00001 -0.00404 -0.00162 -0.00562 0.06287 D44 2.51501 -0.00020 -0.00534 -0.00230 -0.00762 2.50740 D45 -2.40090 -0.00011 0.00099 -0.00364 -0.00263 -2.40353 D46 0.04562 -0.00032 -0.00032 -0.00432 -0.00462 0.04100 D47 0.07105 0.00000 -0.01924 -0.00482 -0.02409 0.04696 D48 -2.05677 0.00006 -0.01739 -0.00559 -0.02300 -2.07977 D49 2.23673 0.00006 -0.01644 -0.00712 -0.02360 2.21313 D50 2.65944 -0.00007 -0.01333 -0.00644 -0.01975 2.63969 D51 0.53161 0.00000 -0.01148 -0.00721 -0.01866 0.51296 D52 -1.45807 -0.00001 -0.01053 -0.00875 -0.01926 -1.47733 D53 -1.14099 -0.00028 -0.02047 -0.00457 -0.02506 -1.16605 D54 3.01437 -0.00022 -0.01862 -0.00534 -0.02397 2.99040 D55 1.02468 -0.00022 -0.01768 -0.00687 -0.02457 1.00012 D56 -0.32391 0.00001 0.01183 -0.00126 0.01058 -0.31333 D57 1.79788 0.00000 0.01267 -0.00076 0.01193 1.80981 D58 -2.48804 -0.00004 0.01177 -0.00092 0.01086 -2.47718 D59 -2.91606 0.00007 0.00597 0.00014 0.00611 -2.90995 D60 -0.79428 0.00005 0.00681 0.00064 0.00747 -0.78681 D61 1.20299 0.00002 0.00591 0.00048 0.00639 1.20938 D62 0.85849 -0.00011 0.01162 -0.00201 0.00961 0.86809 D63 2.98027 -0.00012 0.01246 -0.00152 0.01096 2.99123 D64 -1.30565 -0.00016 0.01156 -0.00167 0.00989 -1.29576 D65 -0.06849 -0.00001 0.00404 0.00162 0.00562 -0.06287 D66 -2.51501 0.00020 0.00534 0.00230 0.00762 -2.50740 D67 2.40090 0.00011 -0.00099 0.00364 0.00263 2.40353 D68 -0.04562 0.00032 0.00032 0.00432 0.00462 -0.04100 D69 -0.07510 0.00001 0.02041 0.00507 0.02546 -0.04964 D70 3.06512 0.00011 0.02296 0.00606 0.02901 3.09413 D71 2.05079 -0.00001 0.01914 0.00607 0.02519 2.07599 D72 -1.09217 0.00009 0.02169 0.00706 0.02874 -1.06343 D73 -2.23817 -0.00006 0.01836 0.00628 0.02463 -2.21355 D74 0.90204 0.00004 0.02091 0.00726 0.02817 0.93021 D75 0.34203 -0.00002 -0.01261 0.00138 -0.01121 0.33083 D76 -1.77712 -0.00018 -0.01713 0.00090 -0.01621 -1.79333 D77 2.50037 -0.00003 -0.01307 0.00062 -0.01243 2.48794 D78 -2.82004 0.00000 -0.01513 -0.00024 -0.01536 -2.83541 D79 1.34398 -0.00016 -0.01965 -0.00072 -0.02036 1.32362 D80 -0.66171 0.00000 -0.01559 -0.00100 -0.01659 -0.67830 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.067188 0.001800 NO RMS Displacement 0.015268 0.001200 NO Predicted change in Energy=-4.495813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058748 -2.811642 -0.667703 2 6 0 1.342161 2.013307 -0.665900 3 6 0 0.805470 0.898405 -1.517730 4 6 0 0.168430 -0.267897 -0.766494 5 6 0 0.168430 -0.267897 0.766494 6 6 0 0.271188 -1.604588 -1.504183 7 6 0 0.805470 0.898405 1.517730 8 6 0 1.342161 2.013307 0.665900 9 6 0 -0.058748 -2.811642 0.667703 10 6 0 0.271188 -1.604588 1.504183 11 6 0 -1.113891 -0.046314 0.000000 12 17 0 -1.989593 1.510647 0.000000 13 1 0 -0.285252 -3.731122 -1.203649 14 1 0 1.754736 2.865482 -1.202343 15 1 0 0.079250 1.304695 -2.237652 16 1 0 1.629352 0.503728 -2.129933 17 1 0 1.296124 -1.715728 -1.890240 18 1 0 -0.373113 -1.577461 -2.395310 19 1 0 1.629352 0.503728 2.129933 20 1 0 0.079250 1.304695 2.237652 21 1 0 1.754736 2.865482 1.202343 22 1 0 -0.285252 -3.731122 1.203649 23 1 0 1.296124 -1.715728 1.890240 24 1 0 -0.373113 -1.577461 2.395310 25 1 0 -1.834351 -0.857006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.024209 0.000000 3 C 3.903059 1.502217 0.000000 4 C 2.555779 2.567421 1.526577 0.000000 5 C 2.929022 2.938246 2.642681 1.532988 0.000000 6 C 1.505170 3.865082 2.559416 1.530192 2.636907 7 C 4.391747 2.509838 3.035461 2.642681 1.526577 8 C 5.198189 1.331801 2.509838 2.938246 2.567421 9 C 1.335406 5.198189 4.391747 2.929022 2.555779 10 C 2.506577 4.352632 3.960100 2.636907 1.530192 11 C 3.034171 3.273782 2.622965 1.510285 1.510285 12 Cl 4.780812 3.434628 3.238938 2.899620 2.899620 13 H 1.088111 5.994673 4.766638 3.520065 4.010139 14 H 5.983669 1.088206 2.206800 3.538982 4.026257 15 H 4.407722 2.137166 1.100343 2.155297 3.392034 16 H 3.997434 2.122427 1.099701 2.142117 3.334515 17 H 2.128685 3.925152 2.685739 2.151908 3.228954 18 H 2.146311 4.338967 2.879083 2.158997 3.464857 19 H 4.654904 3.190296 3.760319 3.334515 2.142117 20 H 5.040274 3.244641 3.846475 3.392034 2.155297 21 H 6.246241 2.094458 3.488452 4.026257 3.538982 22 H 2.097309 6.256368 5.479790 4.010139 3.520065 23 H 3.095121 4.521246 4.323042 3.228954 2.151908 24 H 3.317239 5.020636 4.778164 3.464857 2.158997 25 H 2.723819 4.332707 3.514773 2.223892 2.223892 6 7 8 9 10 6 C 0.000000 7 C 3.960100 0.000000 8 C 4.352632 1.502217 0.000000 9 C 2.506577 3.903059 5.024209 0.000000 10 C 3.008366 2.559416 3.865082 1.505170 0.000000 11 C 2.570842 2.622965 3.273782 3.034171 2.570842 12 Cl 4.132600 3.238938 3.434628 4.780812 4.132600 13 H 2.218579 5.479790 6.256368 2.097309 3.487711 14 H 4.719485 3.488452 2.094458 6.246241 5.432101 15 H 3.006450 3.846475 3.244641 5.040274 4.743638 16 H 2.584796 3.760319 3.190296 4.654904 4.415473 17 H 1.100856 4.323042 4.521246 3.095121 3.547527 18 H 1.099985 4.778164 5.020636 3.317239 3.952456 19 H 4.415473 1.099701 2.122427 3.997434 2.584796 20 H 4.743638 1.100343 2.137166 4.407722 3.006450 21 H 5.432101 2.206800 1.088206 5.983669 4.719485 22 H 3.487711 4.766638 5.994673 1.088111 2.218579 23 H 3.547527 2.685739 3.925152 2.128685 1.100856 24 H 3.952456 2.879083 4.338967 2.146311 1.099985 25 H 2.693462 3.514773 4.332707 2.723819 2.693462 11 12 13 14 15 11 C 0.000000 12 Cl 1.786331 0.000000 13 H 3.963991 5.641780 0.000000 14 H 4.260658 4.159472 6.904834 0.000000 15 H 2.873308 3.054442 5.153783 2.513001 0.000000 16 H 3.516326 4.318247 4.738952 2.540477 1.748133 17 H 3.488283 4.977794 2.652163 4.655213 3.274817 18 H 2.937801 4.229294 2.462931 5.068595 2.921697 19 H 3.516326 4.318247 5.719478 4.086277 4.703208 20 H 2.873308 3.054442 6.110226 4.132418 4.475305 21 H 4.260658 4.159472 7.312012 2.404685 4.132418 22 H 3.963991 5.641780 2.407297 7.312012 6.110226 23 H 3.488283 4.977794 4.016803 5.546338 5.257683 24 H 2.937801 4.229294 4.195054 6.100048 5.475016 25 H 1.084567 2.372737 3.479801 5.308869 3.652658 16 17 18 19 20 16 H 0.000000 17 H 2.257095 0.000000 18 H 2.900283 1.749447 0.000000 19 H 4.259865 4.604217 5.368337 0.000000 20 H 4.703208 5.257683 5.475016 1.748133 0.000000 21 H 4.086277 5.546338 6.100048 2.540477 2.513001 22 H 5.719478 4.016803 4.195054 4.738952 5.153783 23 H 4.604217 3.780479 4.601239 2.257095 3.274817 24 H 5.368337 4.601239 4.790620 2.900283 2.921697 25 H 4.287826 3.756365 2.896857 4.287826 3.652658 21 22 23 24 25 21 H 0.000000 22 H 6.904834 0.000000 23 H 4.655213 2.652163 0.000000 24 H 5.068595 2.462931 1.749447 0.000000 25 H 5.308869 3.479801 3.756365 2.896857 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039838 2.796594 0.667703 2 6 0 1.396637 -2.017886 0.665900 3 6 0 0.851734 -0.906975 1.517730 4 6 0 0.206104 0.254595 0.766494 5 6 0 0.206104 0.254595 -0.766494 6 6 0 0.298996 1.592007 1.504183 7 6 0 0.851734 -0.906975 -1.517730 8 6 0 1.396637 -2.017886 -0.665900 9 6 0 -0.039838 2.796594 -0.667703 10 6 0 0.298996 1.592007 -1.504183 11 6 0 -1.074547 0.023555 0.000000 12 17 0 -1.938735 -1.539825 0.000000 13 1 0 -0.273121 3.714377 1.203649 14 1 0 1.815489 -2.866993 1.202343 15 1 0 0.128532 -1.318613 2.237652 16 1 0 1.672681 -0.506229 2.129933 17 1 0 1.323084 1.710707 1.890240 18 1 0 -0.345087 1.560127 2.395310 19 1 0 1.672681 -0.506229 -2.129933 20 1 0 0.128532 -1.318613 -2.237652 21 1 0 1.815489 -2.866993 -1.202343 22 1 0 -0.273121 3.714377 -1.203649 23 1 0 1.323084 1.710707 -1.890240 24 1 0 -0.345087 1.560127 -2.395310 25 1 0 -1.800969 0.828910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036556 0.7222007 0.6811817 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6972057154 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628714. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153352747 A.U. after 11 cycles Convg = 0.2472D-08 -V/T = 2.0064 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 0.000002103 -0.000076993 -0.000025176 2 6 0.000015654 0.000067299 0.000009209 3 6 -0.000048180 -0.000133004 -0.000308958 4 6 -0.000222851 0.000419152 -0.000015062 5 6 -0.000222851 0.000419152 0.000015062 6 6 0.000003365 -0.000149667 -0.000063634 7 6 -0.000048180 -0.000133004 0.000308958 8 6 0.000015654 0.000067299 -0.000009209 9 6 0.000002103 -0.000076993 0.000025176 10 6 0.000003365 -0.000149667 0.000063634 11 6 0.000895050 -0.001366636 0.000000000 12 17 -0.000191537 0.000592618 0.000000000 13 1 -0.000025829 0.000049528 -0.000023040 14 1 0.000004422 -0.000014015 0.000008637 15 1 -0.000004226 0.000050282 0.000118946 16 1 -0.000066402 -0.000002412 0.000022910 17 1 0.000014385 0.000070235 0.000081600 18 1 0.000060738 -0.000001697 0.000003999 19 1 -0.000066402 -0.000002412 -0.000022910 20 1 -0.000004226 0.000050282 -0.000118946 21 1 0.000004422 -0.000014015 -0.000008637 22 1 -0.000025829 0.000049528 0.000023040 23 1 0.000014385 0.000070235 -0.000081600 24 1 0.000060738 -0.000001697 -0.000003999 25 1 -0.000169875 0.000216600 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366636 RMS 0.000230145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000613336 RMS 0.000076880 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.75D-05 DEPred=-4.50D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1826D+00 4.5714D-01 Trust test= 1.28D+00 RLast= 1.52D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00793 0.01070 0.01221 0.01547 Eigenvalues --- 0.01625 0.01834 0.01872 0.01999 0.02071 Eigenvalues --- 0.02750 0.02924 0.03196 0.03806 0.03938 Eigenvalues --- 0.04231 0.04526 0.05601 0.05862 0.05884 Eigenvalues --- 0.05890 0.07060 0.09834 0.09891 0.09903 Eigenvalues --- 0.10050 0.10081 0.10217 0.10330 0.10458 Eigenvalues --- 0.11475 0.11694 0.15681 0.15994 0.16000 Eigenvalues --- 0.16017 0.16027 0.18481 0.18652 0.19112 Eigenvalues --- 0.21932 0.22000 0.22409 0.24308 0.27361 Eigenvalues --- 0.29926 0.30726 0.31168 0.31345 0.31932 Eigenvalues --- 0.32280 0.32282 0.32301 0.32307 0.32315 Eigenvalues --- 0.32425 0.32459 0.32758 0.32937 0.33366 Eigenvalues --- 0.33601 0.34063 0.34163 0.34236 0.34301 Eigenvalues --- 0.35026 0.35613 0.56734 0.56976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.51993445D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53892 -0.69868 0.08039 0.22420 -0.14483 Iteration 1 RMS(Cart)= 0.00427458 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 ClnCor: largest displacement from symmetrization is 3.06D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84436 0.00006 -0.00019 0.00027 0.00007 2.84443 R2 2.52355 0.00010 -0.00038 0.00032 -0.00006 2.52349 R3 2.05623 -0.00002 -0.00011 0.00006 -0.00005 2.05619 R4 2.83878 0.00009 0.00005 0.00042 0.00047 2.83925 R5 2.51674 0.00005 -0.00058 0.00076 0.00018 2.51692 R6 2.05641 -0.00001 -0.00003 0.00003 0.00000 2.05641 R7 2.88481 -0.00002 -0.00032 0.00017 -0.00014 2.88467 R8 2.07935 -0.00006 -0.00058 0.00040 -0.00018 2.07917 R9 2.07813 -0.00006 0.00023 -0.00047 -0.00024 2.07790 R10 2.89693 0.00007 0.00034 0.00049 0.00082 2.89775 R11 2.89164 0.00006 -0.00041 0.00060 0.00019 2.89184 R12 2.85402 -0.00029 -0.00036 -0.00066 -0.00101 2.85302 R13 2.88481 -0.00002 -0.00032 0.00017 -0.00014 2.88467 R14 2.89164 0.00006 -0.00041 0.00060 0.00019 2.89184 R15 2.85402 -0.00029 -0.00036 -0.00066 -0.00101 2.85302 R16 2.08032 -0.00003 0.00026 -0.00029 -0.00003 2.08028 R17 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R18 2.83878 0.00009 0.00005 0.00042 0.00047 2.83925 R19 2.07813 -0.00006 0.00023 -0.00047 -0.00024 2.07790 R20 2.07935 -0.00006 -0.00058 0.00040 -0.00018 2.07917 R21 2.05641 -0.00001 -0.00003 0.00003 0.00000 2.05641 R22 2.84436 0.00006 -0.00019 0.00027 0.00007 2.84443 R23 2.05623 -0.00002 -0.00011 0.00006 -0.00005 2.05619 R24 2.08032 -0.00003 0.00026 -0.00029 -0.00003 2.08028 R25 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R26 3.37568 0.00061 0.00258 0.00104 0.00361 3.37929 R27 2.04953 -0.00005 -0.00015 -0.00017 -0.00032 2.04921 A1 2.16005 0.00000 -0.00031 -0.00014 -0.00043 2.15961 A2 2.03707 -0.00004 -0.00056 0.00019 -0.00038 2.03669 A3 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08661 A4 2.17371 0.00001 0.00018 0.00025 0.00042 2.17414 A5 2.02318 0.00000 0.00001 -0.00031 -0.00031 2.02288 A6 2.08629 -0.00001 -0.00018 0.00006 -0.00011 2.08617 A7 2.02312 -0.00004 -0.00003 -0.00045 -0.00049 2.02263 A8 1.91002 -0.00003 -0.00033 -0.00025 -0.00059 1.90944 A9 1.89060 0.00004 -0.00039 0.00049 0.00011 1.89070 A10 1.90567 0.00004 0.00037 0.00000 0.00038 1.90605 A11 1.88851 -0.00002 -0.00010 0.00012 0.00001 1.88852 A12 1.83666 0.00002 0.00055 0.00016 0.00072 1.83738 A13 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A14 1.98463 -0.00003 0.00030 0.00002 0.00033 1.98496 A15 2.08515 0.00009 0.00068 -0.00028 0.00041 2.08556 A16 2.07383 0.00001 -0.00039 -0.00022 -0.00060 2.07323 A17 2.01512 -0.00003 -0.00076 0.00024 -0.00053 2.01460 A18 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A19 2.07383 0.00001 -0.00039 -0.00022 -0.00060 2.07323 A20 1.98463 -0.00003 0.00030 0.00002 0.00033 1.98496 A21 2.08515 0.00009 0.00068 -0.00028 0.00041 2.08556 A22 2.01512 -0.00003 -0.00076 0.00024 -0.00053 2.01460 A23 2.00192 -0.00001 0.00052 -0.00016 0.00037 2.00229 A24 1.89443 0.00005 -0.00027 0.00017 -0.00008 1.89435 A25 1.91941 0.00000 0.00002 0.00014 0.00015 1.91957 A26 1.89629 -0.00007 0.00033 -0.00056 -0.00023 1.89606 A27 1.90676 0.00002 -0.00070 0.00046 -0.00025 1.90650 A28 1.83768 0.00001 0.00006 -0.00006 0.00001 1.83769 A29 2.02312 -0.00004 -0.00003 -0.00045 -0.00049 2.02263 A30 1.88851 -0.00002 -0.00010 0.00012 0.00001 1.88852 A31 1.90567 0.00004 0.00037 0.00000 0.00038 1.90605 A32 1.89060 0.00004 -0.00039 0.00049 0.00011 1.89070 A33 1.91002 -0.00003 -0.00033 -0.00025 -0.00059 1.90944 A34 1.83666 0.00002 0.00055 0.00016 0.00072 1.83738 A35 2.17371 0.00001 0.00018 0.00025 0.00042 2.17414 A36 2.08629 -0.00001 -0.00018 0.00006 -0.00011 2.08617 A37 2.02318 0.00000 0.00001 -0.00031 -0.00031 2.02288 A38 2.16005 0.00000 -0.00031 -0.00014 -0.00043 2.15961 A39 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08661 A40 2.03707 -0.00004 -0.00056 0.00019 -0.00038 2.03669 A41 2.00192 -0.00001 0.00052 -0.00016 0.00037 2.00229 A42 1.89629 -0.00007 0.00033 -0.00056 -0.00023 1.89606 A43 1.90676 0.00002 -0.00070 0.00046 -0.00025 1.90650 A44 1.89443 0.00005 -0.00027 0.00017 -0.00008 1.89435 A45 1.91941 0.00000 0.00002 0.00014 0.00015 1.91957 A46 1.83768 0.00001 0.00006 -0.00006 0.00001 1.83769 A47 2.14612 -0.00017 -0.00219 -0.00068 -0.00288 2.14323 A48 2.04244 0.00013 0.00339 0.00076 0.00413 2.04657 A49 2.14612 -0.00017 -0.00219 -0.00068 -0.00288 2.14323 A50 2.04244 0.00013 0.00339 0.00076 0.00413 2.04657 A51 1.90271 -0.00001 -0.00148 -0.00027 -0.00173 1.90098 D1 -0.33083 0.00002 -0.00053 -0.00180 -0.00233 -0.33316 D2 1.79333 -0.00004 0.00005 -0.00250 -0.00244 1.79089 D3 -2.48794 0.00000 0.00001 -0.00240 -0.00239 -2.49033 D4 2.83541 0.00000 0.00081 -0.00257 -0.00175 2.83365 D5 -1.32362 -0.00006 0.00140 -0.00327 -0.00186 -1.32548 D6 0.67830 -0.00001 0.00136 -0.00317 -0.00181 0.67648 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11630 -0.00001 0.00140 -0.00079 0.00061 -3.11569 D9 3.11630 0.00001 -0.00140 0.00079 -0.00061 3.11569 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.04964 -0.00003 -0.00505 -0.00339 -0.00845 0.04118 D12 2.21355 -0.00003 -0.00485 -0.00394 -0.00880 2.20475 D13 -2.07599 -0.00001 -0.00458 -0.00361 -0.00820 -2.08419 D14 -3.09413 -0.00002 -0.00451 -0.00314 -0.00766 -3.10179 D15 -0.93021 -0.00003 -0.00432 -0.00369 -0.00801 -0.93822 D16 1.06343 0.00000 -0.00404 -0.00336 -0.00741 1.05602 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.13935 0.00001 0.00055 0.00025 0.00082 3.14017 D19 -3.13935 -0.00001 -0.00055 -0.00025 -0.00082 -3.14017 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.04696 0.00003 0.00481 0.00320 0.00800 -0.03896 D22 -2.63969 0.00001 0.00495 0.00302 0.00797 -2.63172 D23 1.16605 -0.00001 0.00493 0.00294 0.00786 1.17391 D24 -2.21313 0.00007 0.00498 0.00388 0.00885 -2.20428 D25 1.47733 0.00005 0.00512 0.00369 0.00882 1.48615 D26 -1.00012 0.00003 0.00510 0.00362 0.00871 -0.99141 D27 2.07977 0.00003 0.00419 0.00363 0.00780 2.08758 D28 -0.51296 0.00002 0.00433 0.00344 0.00778 -0.50518 D29 -2.99040 -0.00001 0.00431 0.00337 0.00767 -2.98273 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56494 -0.00001 -0.00005 -0.00028 -0.00034 -2.56528 D32 2.56494 0.00001 0.00005 0.00028 0.00034 2.56528 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.90995 0.00001 0.00049 0.00207 0.00255 2.91250 D35 0.78681 0.00000 0.00020 0.00237 0.00257 0.78938 D36 -1.20938 0.00001 0.00033 0.00249 0.00282 -1.20656 D37 0.31333 -0.00001 0.00048 0.00169 0.00218 0.31552 D38 -1.80981 -0.00002 0.00020 0.00199 0.00221 -1.80760 D39 2.47718 -0.00001 0.00032 0.00212 0.00246 2.47964 D40 -0.86809 0.00008 0.00108 0.00193 0.00301 -0.86508 D41 -2.99123 0.00008 0.00080 0.00224 0.00303 -2.98820 D42 1.29576 0.00009 0.00093 0.00236 0.00328 1.29904 D43 0.06287 -0.00005 -0.00157 -0.00084 -0.00241 0.06045 D44 2.50740 -0.00012 -0.00241 -0.00121 -0.00366 2.50374 D45 -2.40353 -0.00008 -0.00204 -0.00083 -0.00284 -2.40637 D46 0.04100 -0.00015 -0.00288 -0.00121 -0.00409 0.03691 D47 0.04696 -0.00003 -0.00481 -0.00320 -0.00800 0.03896 D48 -2.07977 -0.00003 -0.00419 -0.00363 -0.00780 -2.08758 D49 2.21313 -0.00007 -0.00498 -0.00388 -0.00885 2.20428 D50 2.63969 -0.00001 -0.00495 -0.00302 -0.00797 2.63172 D51 0.51296 -0.00002 -0.00433 -0.00344 -0.00778 0.50518 D52 -1.47733 -0.00005 -0.00512 -0.00369 -0.00882 -1.48615 D53 -1.16605 0.00001 -0.00493 -0.00294 -0.00786 -1.17391 D54 2.99040 0.00001 -0.00431 -0.00337 -0.00767 2.98273 D55 1.00012 -0.00003 -0.00510 -0.00362 -0.00871 0.99141 D56 -0.31333 0.00001 -0.00048 -0.00169 -0.00218 -0.31552 D57 1.80981 0.00002 -0.00020 -0.00199 -0.00221 1.80760 D58 -2.47718 0.00001 -0.00032 -0.00212 -0.00246 -2.47964 D59 -2.90995 -0.00001 -0.00049 -0.00207 -0.00255 -2.91250 D60 -0.78681 0.00000 -0.00020 -0.00237 -0.00257 -0.78938 D61 1.20938 -0.00001 -0.00033 -0.00249 -0.00282 1.20656 D62 0.86809 -0.00008 -0.00108 -0.00193 -0.00301 0.86508 D63 2.99123 -0.00008 -0.00080 -0.00224 -0.00303 2.98820 D64 -1.29576 -0.00009 -0.00093 -0.00236 -0.00328 -1.29904 D65 -0.06287 0.00005 0.00157 0.00084 0.00241 -0.06045 D66 -2.50740 0.00012 0.00241 0.00121 0.00366 -2.50374 D67 2.40353 0.00008 0.00204 0.00083 0.00284 2.40637 D68 -0.04100 0.00015 0.00288 0.00121 0.00409 -0.03691 D69 -0.04964 0.00003 0.00505 0.00339 0.00845 -0.04118 D70 3.09413 0.00002 0.00451 0.00314 0.00766 3.10179 D71 2.07599 0.00001 0.00458 0.00361 0.00820 2.08419 D72 -1.06343 0.00000 0.00404 0.00336 0.00741 -1.05602 D73 -2.21355 0.00003 0.00485 0.00394 0.00880 -2.20475 D74 0.93021 0.00003 0.00432 0.00369 0.00801 0.93822 D75 0.33083 -0.00002 0.00053 0.00180 0.00233 0.33316 D76 -1.79333 0.00004 -0.00005 0.00250 0.00244 -1.79089 D77 2.48794 0.00000 -0.00001 0.00240 0.00239 2.49033 D78 -2.83541 0.00000 -0.00081 0.00257 0.00175 -2.83365 D79 1.32362 0.00006 -0.00140 0.00327 0.00186 1.32548 D80 -0.67830 0.00001 -0.00136 0.00317 0.00181 -0.67648 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.016101 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-5.262003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057792 -2.811941 -0.667687 2 6 0 1.345774 2.010963 -0.665948 3 6 0 0.801858 0.899742 -1.518440 4 6 0 0.167515 -0.267615 -0.766712 5 6 0 0.167515 -0.267615 0.766712 6 6 0 0.272756 -1.604646 -1.503646 7 6 0 0.801858 0.899742 1.518440 8 6 0 1.345774 2.010963 0.665948 9 6 0 -0.057792 -2.811941 0.667687 10 6 0 0.272756 -1.604646 1.503646 11 6 0 -1.114587 -0.049172 0.000000 12 17 0 -1.989523 1.510412 0.000000 13 1 0 -0.284015 -3.731024 -1.204383 14 1 0 1.763257 2.860815 -1.202282 15 1 0 0.071892 1.310266 -2.232001 16 1 0 1.621197 0.505521 -2.136776 17 1 0 1.298582 -1.714950 -1.887521 18 1 0 -0.369679 -1.578056 -2.396125 19 1 0 1.621197 0.505521 2.136776 20 1 0 0.071892 1.310266 2.232001 21 1 0 1.763257 2.860815 1.202282 22 1 0 -0.284015 -3.731024 1.204383 23 1 0 1.298582 -1.714950 1.887521 24 1 0 -0.369679 -1.578056 2.396125 25 1 0 -1.837217 -0.857703 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.022987 0.000000 3 C 3.903763 1.502465 0.000000 4 C 2.556201 2.567171 1.526503 0.000000 5 C 2.929480 2.938150 2.643300 1.533423 0.000000 6 C 1.505208 3.863384 2.559712 1.530293 2.636901 7 C 4.392578 2.510420 3.036881 2.643300 1.526503 8 C 5.197017 1.331896 2.510420 2.938150 2.567171 9 C 1.335374 5.197017 4.392578 2.929480 2.556201 10 C 2.506294 4.350992 3.960418 2.636901 1.530293 11 C 3.032411 3.277349 2.622758 1.509751 1.509751 12 Cl 4.781227 3.437767 3.235798 2.898627 2.898627 13 H 1.088087 5.993041 4.766733 3.520033 4.010523 14 H 5.981820 1.088207 2.206819 3.538812 4.026215 15 H 4.410951 2.136884 1.100250 2.155441 3.389857 16 H 3.997847 2.122628 1.099575 2.141964 3.337840 17 H 2.128646 3.921339 2.686926 2.151814 3.227854 18 H 2.146449 4.337897 2.877901 2.158893 3.465454 19 H 4.657206 3.193349 3.766608 3.337840 2.141964 20 H 5.041587 3.242200 3.842810 3.389857 2.155441 21 H 6.244450 2.094475 3.488901 4.026215 3.538812 22 H 2.097745 6.254979 5.480591 4.010523 3.520033 23 H 3.093902 4.517174 4.322490 3.227854 2.151814 24 H 3.317633 5.019973 4.778682 3.465454 2.158893 25 H 2.726024 4.336376 3.515535 2.225983 2.225983 6 7 8 9 10 6 C 0.000000 7 C 3.960418 0.000000 8 C 4.350992 1.502465 0.000000 9 C 2.506294 3.903763 5.022987 0.000000 10 C 3.007292 2.559712 3.863384 1.505208 0.000000 11 C 2.570052 2.622758 3.277349 3.032411 2.570052 12 Cl 4.133091 3.235798 3.437767 4.781227 4.133091 13 H 2.218341 5.480591 6.254979 2.097745 3.487821 14 H 4.717282 3.488901 2.094475 6.244450 5.429915 15 H 3.011239 3.842810 3.242200 5.041587 4.742585 16 H 2.583012 3.766608 3.193349 4.657206 4.418571 17 H 1.100839 4.322490 4.517174 3.093902 3.544644 18 H 1.099976 4.778682 5.019973 3.317633 3.952422 19 H 4.418571 1.099575 2.122628 3.997847 2.583012 20 H 4.742585 1.100250 2.136884 4.410951 3.011239 21 H 5.429915 2.206819 1.088207 5.981820 4.717282 22 H 3.487821 4.766733 5.993041 1.088087 2.218341 23 H 3.544644 2.686926 3.921339 2.128646 1.100839 24 H 3.952422 2.877901 4.337897 2.146449 1.099976 25 H 2.696453 3.515535 4.336376 2.726024 2.696453 11 12 13 14 15 11 C 0.000000 12 Cl 1.788244 0.000000 13 H 3.961871 5.641981 0.000000 14 H 4.265617 4.165624 6.902439 0.000000 15 H 2.870127 3.044884 5.157255 2.515002 0.000000 16 H 3.515396 4.314269 4.737880 2.537886 1.748437 17 H 3.487254 4.977683 2.652517 4.650064 3.282586 18 H 2.938331 4.231306 2.462287 5.067371 2.926487 19 H 3.515396 4.314269 5.722018 4.088631 4.704697 20 H 2.870127 3.044884 6.111465 4.130280 4.464002 21 H 4.265617 4.165624 7.309972 2.404565 4.130280 22 H 3.961871 5.641981 2.408765 7.309972 6.111465 23 H 3.487254 4.977683 4.016097 5.540797 5.256155 24 H 2.938331 4.231306 4.195982 6.099305 5.473293 25 H 1.084397 2.373008 3.481228 5.313781 3.650563 16 17 18 19 20 16 H 0.000000 17 H 2.257587 0.000000 18 H 2.893466 1.749432 0.000000 19 H 4.273552 4.607552 5.371413 0.000000 20 H 4.704697 5.256155 5.473293 1.748437 0.000000 21 H 4.088631 5.540797 6.099305 2.537886 2.515002 22 H 5.722018 4.016097 4.195982 4.737880 5.157255 23 H 4.607552 3.775042 4.599072 2.257587 3.282586 24 H 5.371413 4.599072 4.792250 2.893466 2.926487 25 H 4.287752 3.759102 2.900688 4.287752 3.650563 21 22 23 24 25 21 H 0.000000 22 H 6.902439 0.000000 23 H 4.650064 2.652517 0.000000 24 H 5.067371 2.462287 1.749432 0.000000 25 H 5.313781 3.481228 3.759102 2.900688 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039368 2.796594 0.667687 2 6 0 1.400339 -2.015646 0.665948 3 6 0 0.848102 -0.908536 1.518440 4 6 0 0.205019 0.254030 0.766712 5 6 0 0.205019 0.254030 -0.766712 6 6 0 0.300227 1.591812 1.503646 7 6 0 0.848102 -0.908536 -1.518440 8 6 0 1.400339 -2.015646 -0.665948 9 6 0 -0.039368 2.796594 -0.667687 10 6 0 0.300227 1.591812 -1.503646 11 6 0 -1.075407 0.025974 0.000000 12 17 0 -1.938619 -1.540129 0.000000 13 1 0 -0.272479 3.713954 1.204383 14 1 0 1.824185 -2.862341 1.202282 15 1 0 0.121236 -1.324525 2.232001 16 1 0 1.664461 -0.508179 2.136776 17 1 0 1.325197 1.709809 1.887521 18 1 0 -0.341990 1.560404 2.396125 19 1 0 1.664461 -0.508179 -2.136776 20 1 0 0.121236 -1.324525 -2.232001 21 1 0 1.824185 -2.862341 -1.202282 22 1 0 -0.272479 3.713954 -1.204383 23 1 0 1.325197 1.709809 -1.887521 24 1 0 -0.341990 1.560404 -2.396125 25 1 0 -1.804083 0.829061 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032099 0.7223490 0.6812081 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6806378661 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") 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. Keep R1 ints in memory in canonical form, NReq=492628714. SCF Done: E(RB3LYP) = -887.153364027 A.U. after 8 cycles Convg = 0.4066D-08 -V/T = 2.0064 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 0.000032925 -0.000024040 -0.000074142 2 6 -0.000019502 -0.000005647 0.000051319 3 6 0.000017229 -0.000027663 -0.000099640 4 6 -0.000204196 0.000089004 0.000081096 5 6 -0.000204196 0.000089004 -0.000081096 6 6 0.000050952 -0.000101254 -0.000098424 7 6 0.000017229 -0.000027663 0.000099640 8 6 -0.000019502 -0.000005647 -0.000051319 9 6 0.000032925 -0.000024040 0.000074142 10 6 0.000050952 -0.000101254 0.000098424 11 6 0.000366311 -0.000196417 0.000000000 12 17 -0.000048871 0.000155386 0.000000000 13 1 -0.000048212 0.000012019 0.000028257 14 1 0.000004620 -0.000004146 0.000013890 15 1 -0.000014939 0.000029674 0.000056395 16 1 -0.000046425 0.000004016 -0.000012467 17 1 0.000027273 0.000064849 0.000065984 18 1 0.000050928 -0.000014243 0.000007903 19 1 -0.000046425 0.000004016 0.000012467 20 1 -0.000014939 0.000029674 -0.000056395 21 1 0.000004620 -0.000004146 -0.000013890 22 1 -0.000048212 0.000012019 -0.000028257 23 1 0.000027273 0.000064849 -0.000065984 24 1 0.000050928 -0.000014243 -0.000007903 25 1 -0.000018745 -0.000004108 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366311 RMS 0.000076947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162609 RMS 0.000033148 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.13D-05 DEPred=-5.26D-06 R= 2.14D+00 SS= 1.41D+00 RLast= 4.84D-02 DXNew= 2.1826D+00 1.4526D-01 Trust test= 2.14D+00 RLast= 4.84D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00413 0.01070 0.01221 0.01549 Eigenvalues --- 0.01621 0.01834 0.01872 0.01999 0.02071 Eigenvalues --- 0.02711 0.02931 0.03197 0.03808 0.04024 Eigenvalues --- 0.04235 0.04527 0.05637 0.05829 0.05885 Eigenvalues --- 0.05891 0.07333 0.09837 0.09845 0.09906 Eigenvalues --- 0.10046 0.10070 0.10242 0.10331 0.10561 Eigenvalues --- 0.11473 0.11654 0.15436 0.15994 0.16000 Eigenvalues --- 0.16021 0.16249 0.18476 0.18658 0.19612 Eigenvalues --- 0.21934 0.21998 0.23017 0.24258 0.26334 Eigenvalues --- 0.29921 0.30518 0.30731 0.31379 0.31859 Eigenvalues --- 0.32231 0.32282 0.32301 0.32307 0.32315 Eigenvalues --- 0.32435 0.32459 0.32660 0.32755 0.33368 Eigenvalues --- 0.33601 0.33986 0.34163 0.34232 0.34301 Eigenvalues --- 0.34839 0.35095 0.56679 0.57050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.01526474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94768 -0.97566 -0.02461 0.08527 -0.03268 Iteration 1 RMS(Cart)= 0.00501233 RMS(Int)= 0.00001757 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 ClnCor: largest displacement from symmetrization is 8.06D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84443 0.00002 -0.00006 0.00006 0.00001 2.84444 R2 2.52349 0.00006 -0.00005 0.00002 -0.00002 2.52347 R3 2.05619 -0.00001 -0.00002 -0.00002 -0.00005 2.05614 R4 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83941 R5 2.51692 -0.00004 0.00011 -0.00020 -0.00008 2.51684 R6 2.05641 -0.00001 0.00004 -0.00003 0.00001 2.05642 R7 2.88467 -0.00001 -0.00013 0.00001 -0.00012 2.88455 R8 2.07917 -0.00002 -0.00018 0.00008 -0.00010 2.07907 R9 2.07790 -0.00003 -0.00017 -0.00005 -0.00022 2.07768 R10 2.89775 -0.00001 0.00090 -0.00030 0.00056 2.89831 R11 2.89184 0.00006 0.00016 0.00027 0.00043 2.89226 R12 2.85302 -0.00015 -0.00149 0.00032 -0.00115 2.85186 R13 2.88467 -0.00001 -0.00013 0.00001 -0.00012 2.88455 R14 2.89184 0.00006 0.00016 0.00027 0.00043 2.89226 R15 2.85302 -0.00015 -0.00149 0.00032 -0.00115 2.85186 R16 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R17 2.07865 -0.00003 -0.00005 -0.00007 -0.00011 2.07854 R18 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83941 R19 2.07790 -0.00003 -0.00017 -0.00005 -0.00022 2.07768 R20 2.07917 -0.00002 -0.00018 0.00008 -0.00010 2.07907 R21 2.05641 -0.00001 0.00004 -0.00003 0.00001 2.05642 R22 2.84443 0.00002 -0.00006 0.00006 0.00001 2.84444 R23 2.05619 -0.00001 -0.00002 -0.00002 -0.00005 2.05614 R24 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R25 2.07865 -0.00003 -0.00005 -0.00007 -0.00011 2.07854 R26 3.37929 0.00016 0.00315 -0.00026 0.00289 3.38218 R27 2.04921 0.00001 -0.00012 0.00004 -0.00009 2.04913 A1 2.15961 0.00000 -0.00032 -0.00034 -0.00069 2.15893 A2 2.03669 0.00003 -0.00030 0.00058 0.00029 2.03697 A3 2.08661 -0.00003 0.00062 -0.00022 0.00041 2.08703 A4 2.17414 0.00002 0.00040 0.00008 0.00045 2.17458 A5 2.02288 0.00000 -0.00020 -0.00001 -0.00020 2.02268 A6 2.08617 -0.00002 -0.00020 -0.00007 -0.00025 2.08592 A7 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A8 1.90944 -0.00001 -0.00085 0.00008 -0.00076 1.90868 A9 1.89070 0.00003 0.00032 0.00005 0.00038 1.89108 A10 1.90605 0.00002 0.00023 0.00000 0.00025 1.90630 A11 1.88852 0.00000 0.00014 0.00004 0.00019 1.88871 A12 1.83738 0.00000 0.00072 -0.00013 0.00059 1.83797 A13 2.08570 0.00002 0.00031 0.00006 0.00035 2.08605 A14 1.98496 -0.00003 0.00010 -0.00021 -0.00009 1.98487 A15 2.08556 -0.00003 0.00034 -0.00014 0.00020 2.08577 A16 2.07323 0.00001 -0.00053 -0.00029 -0.00083 2.07240 A17 2.01460 0.00007 0.00006 0.00069 0.00074 2.01533 A18 2.08570 0.00002 0.00031 0.00006 0.00035 2.08605 A19 2.07323 0.00001 -0.00053 -0.00029 -0.00083 2.07240 A20 1.98496 -0.00003 0.00010 -0.00021 -0.00009 1.98487 A21 2.08556 -0.00003 0.00034 -0.00014 0.00020 2.08577 A22 2.01460 0.00007 0.00006 0.00069 0.00074 2.01533 A23 2.00229 -0.00002 0.00009 -0.00014 -0.00009 2.00221 A24 1.89435 0.00004 0.00026 0.00009 0.00036 1.89470 A25 1.91957 0.00000 0.00013 0.00005 0.00019 1.91975 A26 1.89606 -0.00005 -0.00061 -0.00013 -0.00074 1.89532 A27 1.90650 0.00001 -0.00007 0.00006 0.00001 1.90652 A28 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A29 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A30 1.88852 0.00000 0.00014 0.00004 0.00019 1.88871 A31 1.90605 0.00002 0.00023 0.00000 0.00025 1.90630 A32 1.89070 0.00003 0.00032 0.00005 0.00038 1.89108 A33 1.90944 -0.00001 -0.00085 0.00008 -0.00076 1.90868 A34 1.83738 0.00000 0.00072 -0.00013 0.00059 1.83797 A35 2.17414 0.00002 0.00040 0.00008 0.00045 2.17458 A36 2.08617 -0.00002 -0.00020 -0.00007 -0.00025 2.08592 A37 2.02288 0.00000 -0.00020 -0.00001 -0.00020 2.02268 A38 2.15961 0.00000 -0.00032 -0.00034 -0.00069 2.15893 A39 2.08661 -0.00003 0.00062 -0.00022 0.00041 2.08703 A40 2.03669 0.00003 -0.00030 0.00058 0.00029 2.03697 A41 2.00229 -0.00002 0.00009 -0.00014 -0.00009 2.00221 A42 1.89606 -0.00005 -0.00061 -0.00013 -0.00074 1.89532 A43 1.90650 0.00001 -0.00007 0.00006 0.00001 1.90652 A44 1.89435 0.00004 0.00026 0.00009 0.00036 1.89470 A45 1.91957 0.00000 0.00013 0.00005 0.00019 1.91975 A46 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A47 2.14323 -0.00003 -0.00245 0.00002 -0.00243 2.14080 A48 2.04657 -0.00002 0.00289 0.00016 0.00304 2.04961 A49 2.14323 -0.00003 -0.00245 0.00002 -0.00243 2.14080 A50 2.04657 -0.00002 0.00289 0.00016 0.00304 2.04961 A51 1.90098 0.00003 -0.00085 -0.00011 -0.00095 1.90003 D1 -0.33316 -0.00001 -0.00287 -0.00263 -0.00549 -0.33865 D2 1.79089 -0.00006 -0.00341 -0.00282 -0.00624 1.78465 D3 -2.49033 -0.00002 -0.00295 -0.00265 -0.00559 -2.49592 D4 2.83365 -0.00002 -0.00263 -0.00339 -0.00601 2.82764 D5 -1.32548 -0.00006 -0.00317 -0.00358 -0.00676 -1.33224 D6 0.67648 -0.00002 -0.00271 -0.00341 -0.00611 0.67037 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11569 -0.00001 0.00026 -0.00079 -0.00053 -3.11623 D9 3.11569 0.00001 -0.00026 0.00079 0.00053 3.11623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.04118 -0.00002 -0.00626 -0.00238 -0.00864 0.03254 D12 2.20475 -0.00002 -0.00697 -0.00235 -0.00933 2.19542 D13 -2.08419 -0.00001 -0.00639 -0.00243 -0.00882 -2.09301 D14 -3.10179 -0.00001 -0.00533 -0.00238 -0.00771 -3.10950 D15 -0.93822 -0.00002 -0.00604 -0.00235 -0.00840 -0.94662 D16 1.05602 0.00000 -0.00546 -0.00243 -0.00789 1.04813 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14017 0.00001 0.00095 0.00000 0.00096 3.14113 D19 -3.14017 -0.00001 -0.00095 0.00000 -0.00096 -3.14113 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.03896 0.00002 0.00593 0.00225 0.00818 -0.03078 D22 -2.63172 0.00002 0.00633 0.00314 0.00948 -2.62224 D23 1.17391 -0.00002 0.00559 0.00238 0.00797 1.18188 D24 -2.20428 0.00004 0.00720 0.00218 0.00938 -2.19490 D25 1.48615 0.00005 0.00760 0.00307 0.01068 1.49683 D26 -0.99141 0.00000 0.00686 0.00231 0.00917 -0.98224 D27 2.08758 0.00003 0.00615 0.00231 0.00846 2.09603 D28 -0.50518 0.00003 0.00656 0.00320 0.00976 -0.49542 D29 -2.98273 -0.00001 0.00581 0.00244 0.00824 -2.97449 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56528 0.00002 0.00022 0.00090 0.00111 -2.56417 D32 2.56528 -0.00002 -0.00022 -0.00090 -0.00111 2.56417 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.91250 0.00001 0.00256 0.00174 0.00429 2.91679 D35 0.78938 0.00000 0.00262 0.00182 0.00444 0.79382 D36 -1.20656 0.00001 0.00274 0.00175 0.00448 -1.20208 D37 0.31552 0.00001 0.00268 0.00250 0.00518 0.32070 D38 -1.80760 0.00001 0.00274 0.00258 0.00533 -1.80227 D39 2.47964 0.00001 0.00286 0.00251 0.00537 2.48501 D40 -0.86508 0.00002 0.00339 0.00216 0.00554 -0.85954 D41 -2.98820 0.00001 0.00345 0.00224 0.00569 -2.98251 D42 1.29904 0.00002 0.00357 0.00217 0.00574 1.30478 D43 0.06045 -0.00002 -0.00178 -0.00029 -0.00206 0.05839 D44 2.50374 -0.00003 -0.00264 -0.00022 -0.00285 2.50089 D45 -2.40637 -0.00003 -0.00256 -0.00073 -0.00330 -2.40968 D46 0.03691 -0.00004 -0.00342 -0.00065 -0.00408 0.03283 D47 0.03896 -0.00002 -0.00593 -0.00225 -0.00818 0.03078 D48 -2.08758 -0.00003 -0.00615 -0.00231 -0.00846 -2.09603 D49 2.20428 -0.00004 -0.00720 -0.00218 -0.00938 2.19490 D50 2.63172 -0.00002 -0.00633 -0.00314 -0.00948 2.62224 D51 0.50518 -0.00003 -0.00656 -0.00320 -0.00976 0.49542 D52 -1.48615 -0.00005 -0.00760 -0.00307 -0.01068 -1.49683 D53 -1.17391 0.00002 -0.00559 -0.00238 -0.00797 -1.18188 D54 2.98273 0.00001 -0.00581 -0.00244 -0.00824 2.97449 D55 0.99141 0.00000 -0.00686 -0.00231 -0.00917 0.98224 D56 -0.31552 -0.00001 -0.00268 -0.00250 -0.00518 -0.32070 D57 1.80760 -0.00001 -0.00274 -0.00258 -0.00533 1.80227 D58 -2.47964 -0.00001 -0.00286 -0.00251 -0.00537 -2.48501 D59 -2.91250 -0.00001 -0.00256 -0.00174 -0.00429 -2.91679 D60 -0.78938 0.00000 -0.00262 -0.00182 -0.00444 -0.79382 D61 1.20656 -0.00001 -0.00274 -0.00175 -0.00448 1.20208 D62 0.86508 -0.00002 -0.00339 -0.00216 -0.00554 0.85954 D63 2.98820 -0.00001 -0.00345 -0.00224 -0.00569 2.98251 D64 -1.29904 -0.00002 -0.00357 -0.00217 -0.00574 -1.30478 D65 -0.06045 0.00002 0.00178 0.00029 0.00206 -0.05839 D66 -2.50374 0.00003 0.00264 0.00022 0.00285 -2.50089 D67 2.40637 0.00003 0.00256 0.00073 0.00330 2.40968 D68 -0.03691 0.00004 0.00342 0.00065 0.00408 -0.03283 D69 -0.04118 0.00002 0.00626 0.00238 0.00864 -0.03254 D70 3.10179 0.00001 0.00533 0.00238 0.00771 3.10950 D71 2.08419 0.00001 0.00639 0.00243 0.00882 2.09301 D72 -1.05602 0.00000 0.00546 0.00243 0.00789 -1.04813 D73 -2.20475 0.00002 0.00697 0.00235 0.00933 -2.19542 D74 0.93822 0.00002 0.00604 0.00235 0.00840 0.94662 D75 0.33316 0.00001 0.00287 0.00263 0.00549 0.33865 D76 -1.79089 0.00006 0.00341 0.00282 0.00624 -1.78465 D77 2.49033 0.00002 0.00295 0.00265 0.00559 2.49592 D78 -2.83365 0.00002 0.00263 0.00339 0.00601 -2.82764 D79 1.32548 0.00006 0.00317 0.00358 0.00676 1.33224 D80 -0.67648 0.00002 0.00271 0.00341 0.00611 -0.67037 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017060 0.001800 NO RMS Displacement 0.005013 0.001200 NO Predicted change in Energy=-4.644542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057726 -2.811950 -0.667682 2 6 0 1.349092 2.008290 -0.665926 3 6 0 0.797800 0.901056 -1.519023 4 6 0 0.166111 -0.267376 -0.766860 5 6 0 0.166111 -0.267376 0.766860 6 6 0 0.275766 -1.604868 -1.502783 7 6 0 0.797800 0.901056 1.519023 8 6 0 1.349092 2.008290 0.665926 9 6 0 -0.057726 -2.811950 0.667682 10 6 0 0.275766 -1.604868 1.502783 11 6 0 -1.115661 -0.051755 0.000000 12 17 0 -1.990117 1.509851 0.000000 13 1 0 -0.286507 -3.730151 -1.204754 14 1 0 1.771569 2.855824 -1.202027 15 1 0 0.063858 1.316105 -2.225773 16 1 0 1.612170 0.507408 -2.144044 17 1 0 1.303664 -1.713919 -1.881440 18 1 0 -0.362392 -1.579125 -2.398279 19 1 0 1.612170 0.507408 2.144044 20 1 0 0.063858 1.316105 2.225773 21 1 0 1.771569 2.855824 1.202027 22 1 0 -0.286507 -3.730151 1.204754 23 1 0 1.303664 -1.713919 1.881440 24 1 0 -0.362392 -1.579125 2.398279 25 1 0 -1.839667 -0.858993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.021340 0.000000 3 C 3.904244 1.502552 0.000000 4 C 2.556325 2.566766 1.526438 0.000000 5 C 2.929654 2.937852 2.643771 1.533721 0.000000 6 C 1.505211 3.860993 2.559773 1.530520 2.636701 7 C 4.393179 2.510755 3.038046 2.643771 1.526438 8 C 5.195417 1.331853 2.510755 2.937852 2.566766 9 C 1.335364 5.195417 4.393179 2.929654 2.556325 10 C 2.505830 4.348590 3.960238 2.636701 1.530520 11 C 3.030462 3.280587 2.622329 1.509141 1.509141 12 Cl 4.780993 3.441252 3.232730 2.897573 2.897573 13 H 1.088063 5.991262 4.766820 3.519578 4.010354 14 H 5.979591 1.088212 2.206769 3.538536 4.025964 15 H 4.413985 2.136368 1.100196 2.155526 3.387288 16 H 3.998291 2.122896 1.099459 2.141964 3.341368 17 H 2.128912 3.915913 2.687999 2.151465 3.224904 18 H 2.146542 4.335870 2.875837 2.159057 3.466714 19 H 4.659667 3.196528 3.773091 3.341368 2.141964 20 H 5.042588 3.239270 3.838545 3.387288 2.155526 21 H 6.242258 2.094290 3.489048 4.025964 3.538536 22 H 2.097963 6.253346 5.481128 4.010354 3.519578 23 H 3.091453 4.510651 4.319391 3.224904 2.151465 24 H 3.318553 5.018772 4.779393 3.466714 2.159057 25 H 2.726747 4.339695 3.515884 2.227383 2.227383 6 7 8 9 10 6 C 0.000000 7 C 3.960238 0.000000 8 C 4.348590 1.502552 0.000000 9 C 2.505830 3.904244 5.021340 0.000000 10 C 3.005567 2.559773 3.860993 1.505211 0.000000 11 C 2.570328 2.622329 3.280587 3.030462 2.570328 12 Cl 4.134496 3.232730 3.441252 4.780993 4.134496 13 H 2.218514 5.481128 6.253346 2.097963 3.487655 14 H 4.714409 3.489048 2.094290 6.242258 5.426895 15 H 3.016570 3.838545 3.239270 5.042588 4.741214 16 H 2.580484 3.773091 3.196528 4.659667 4.421203 17 H 1.100840 4.319391 4.510651 3.091453 3.538564 18 H 1.099918 4.779393 5.018772 3.318553 3.952998 19 H 4.421203 1.099459 2.122896 3.998291 2.580484 20 H 4.741214 1.100196 2.136368 4.413985 3.016570 21 H 5.426895 2.206769 1.088212 5.979591 4.714409 22 H 3.487655 4.766820 5.991262 1.088063 2.218514 23 H 3.538564 2.687999 3.915913 2.128912 1.100840 24 H 3.952998 2.875837 4.335870 2.146542 1.099918 25 H 2.699952 3.515884 4.339695 2.726747 2.699952 11 12 13 14 15 11 C 0.000000 12 Cl 1.789773 0.000000 13 H 3.958475 5.640155 0.000000 14 H 4.270243 4.172144 6.900054 0.000000 15 H 2.866421 3.034866 5.160420 2.516956 0.000000 16 H 3.514349 4.310254 4.737525 2.535323 1.748697 17 H 3.486508 4.978102 2.655511 4.643607 3.291918 18 H 2.941430 4.235918 2.461133 5.064936 2.931519 19 H 3.514349 4.310254 5.725061 4.091046 4.706013 20 H 2.866421 3.034866 6.111953 4.127569 4.451545 21 H 4.270243 4.172144 7.307759 2.404054 4.127569 22 H 3.958475 5.640155 2.409508 7.307759 6.111953 23 H 3.486508 4.978102 4.014777 5.532563 5.252367 24 H 2.941430 4.235918 4.196965 6.097931 5.472284 25 H 1.084352 2.373617 3.479553 5.318436 3.648085 16 17 18 19 20 16 H 0.000000 17 H 2.257970 0.000000 18 H 2.883947 1.749581 0.000000 19 H 4.288088 4.608035 5.374496 0.000000 20 H 4.706013 5.252367 5.472284 1.748697 0.000000 21 H 4.091046 5.532563 6.097931 2.535323 2.516956 22 H 5.725061 4.014777 4.196965 4.737525 5.160420 23 H 4.608035 3.762880 4.594552 2.257970 3.291918 24 H 5.374496 4.594552 4.796557 2.883947 2.931519 25 H 4.287092 3.761814 2.907348 4.287092 3.648085 21 22 23 24 25 21 H 0.000000 22 H 6.900054 0.000000 23 H 4.643607 2.655511 0.000000 24 H 5.064936 2.461133 1.749581 0.000000 25 H 5.318436 3.479553 3.761814 2.907348 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039952 2.796225 0.667682 2 6 0 1.404209 -2.012959 0.665926 3 6 0 0.844346 -0.910035 1.519023 4 6 0 0.203614 0.253463 0.766860 5 6 0 0.203614 0.253463 -0.766860 6 6 0 0.302892 1.591765 1.502783 7 6 0 0.844346 -0.910035 -1.519023 8 6 0 1.404209 -2.012959 -0.665926 9 6 0 -0.039952 2.796225 -0.667682 10 6 0 0.302892 1.591765 -1.502783 11 6 0 -1.076447 0.027908 0.000000 12 17 0 -1.938765 -1.540433 0.000000 13 1 0 -0.275847 3.712624 1.204754 14 1 0 1.833246 -2.857191 1.202027 15 1 0 0.113645 -1.330763 2.225773 16 1 0 1.655638 -0.510082 2.144044 17 1 0 1.329913 1.708785 1.881440 18 1 0 -0.335047 1.561074 2.398279 19 1 0 1.655638 -0.510082 -2.144044 20 1 0 0.113645 -1.330763 -2.225773 21 1 0 1.833246 -2.857191 -1.202027 22 1 0 -0.275847 3.712624 -1.204754 23 1 0 1.329913 1.708785 -1.881440 24 1 0 -0.335047 1.561074 -2.398279 25 1 0 -1.806693 0.829506 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026986 0.7226537 0.6812541 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6945105387 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") 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. Keep R1 ints in memory in canonical form, NReq=492628714. SCF Done: E(RB3LYP) = -887.153370253 A.U. after 8 cycles Convg = 0.3482D-08 -V/T = 2.0064 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 0.000021767 -0.000014707 -0.000099640 2 6 -0.000004750 -0.000013811 -0.000032391 3 6 0.000015864 0.000064215 0.000031852 4 6 -0.000005649 -0.000155216 0.000099676 5 6 -0.000005649 -0.000155216 -0.000099676 6 6 0.000021054 -0.000014637 -0.000068839 7 6 0.000015864 0.000064215 -0.000031852 8 6 -0.000004750 -0.000013811 0.000032391 9 6 0.000021767 -0.000014707 0.000099640 10 6 0.000021054 -0.000014637 0.000068839 11 6 -0.000230956 0.000520578 0.000000000 12 17 0.000064941 -0.000220603 0.000000000 13 1 -0.000031762 -0.000009220 0.000040646 14 1 0.000003702 0.000001965 0.000007661 15 1 -0.000013338 -0.000000494 -0.000002788 16 1 -0.000023624 0.000013617 -0.000028120 17 1 0.000013999 0.000044254 0.000041871 18 1 0.000038929 -0.000016326 -0.000003303 19 1 -0.000023624 0.000013617 0.000028120 20 1 -0.000013338 -0.000000494 0.000002788 21 1 0.000003702 0.000001965 -0.000007661 22 1 -0.000031762 -0.000009220 -0.000040646 23 1 0.000013999 0.000044254 -0.000041871 24 1 0.000038929 -0.000016326 0.000003303 25 1 0.000093631 -0.000099257 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520578 RMS 0.000084046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220779 RMS 0.000029712 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.23D-06 DEPred=-4.64D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 5.83D-02 DXNew= 2.1826D+00 1.7490D-01 Trust test= 1.34D+00 RLast= 5.83D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00139 0.00275 0.01070 0.01222 0.01532 Eigenvalues --- 0.01625 0.01834 0.01872 0.01999 0.02071 Eigenvalues --- 0.02729 0.02936 0.03199 0.03811 0.03996 Eigenvalues --- 0.04237 0.04527 0.05718 0.05822 0.05886 Eigenvalues --- 0.05892 0.08070 0.09709 0.09835 0.09904 Eigenvalues --- 0.10042 0.10072 0.10243 0.10326 0.10493 Eigenvalues --- 0.11470 0.11695 0.15569 0.15994 0.16000 Eigenvalues --- 0.16022 0.16413 0.18454 0.18653 0.19645 Eigenvalues --- 0.21935 0.21997 0.23223 0.24196 0.28316 Eigenvalues --- 0.29910 0.30304 0.30734 0.31473 0.31774 Eigenvalues --- 0.32275 0.32282 0.32305 0.32307 0.32315 Eigenvalues --- 0.32450 0.32459 0.32746 0.32907 0.33370 Eigenvalues --- 0.33564 0.33918 0.34163 0.34223 0.34301 Eigenvalues --- 0.34635 0.35022 0.56635 0.57067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.99197797D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05221 -1.74504 0.67265 0.05078 -0.03061 Iteration 1 RMS(Cart)= 0.00358375 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R2 2.52347 0.00005 0.00003 0.00014 0.00018 2.52365 R3 2.05614 -0.00001 -0.00001 -0.00003 -0.00004 2.05610 R4 2.83941 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R5 2.51684 0.00002 -0.00018 0.00023 0.00006 2.51689 R6 2.05642 0.00000 0.00001 0.00000 0.00001 2.05644 R7 2.88455 0.00005 0.00000 0.00021 0.00020 2.88475 R8 2.07907 0.00001 0.00007 -0.00007 -0.00001 2.07906 R9 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R10 2.89831 -0.00004 0.00006 -0.00028 -0.00025 2.89807 R11 2.89226 0.00003 0.00027 -0.00001 0.00026 2.89252 R12 2.85186 0.00004 -0.00041 0.00021 -0.00020 2.85166 R13 2.88455 0.00005 0.00000 0.00021 0.00020 2.88475 R14 2.89226 0.00003 0.00027 -0.00001 0.00026 2.89252 R15 2.85186 0.00004 -0.00041 0.00021 -0.00020 2.85166 R16 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R17 2.07854 -0.00002 -0.00007 -0.00005 -0.00012 2.07842 R18 2.83941 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R19 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R20 2.07907 0.00001 0.00007 -0.00007 -0.00001 2.07906 R21 2.05642 0.00000 0.00001 0.00000 0.00001 2.05644 R22 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R23 2.05614 -0.00001 -0.00001 -0.00003 -0.00004 2.05610 R24 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R25 2.07854 -0.00002 -0.00007 -0.00005 -0.00012 2.07842 R26 3.38218 -0.00022 0.00031 -0.00052 -0.00022 3.38196 R27 2.04913 0.00001 0.00015 -0.00017 -0.00002 2.04911 A1 2.15893 -0.00001 -0.00027 -0.00027 -0.00056 2.15837 A2 2.03697 0.00005 0.00049 0.00019 0.00069 2.03766 A3 2.08703 -0.00004 -0.00020 0.00008 -0.00012 2.08691 A4 2.17458 0.00000 0.00023 -0.00005 0.00016 2.17474 A5 2.02268 0.00001 -0.00006 0.00004 -0.00001 2.02267 A6 2.08592 -0.00001 -0.00017 0.00001 -0.00015 2.08577 A7 2.02210 0.00000 -0.00018 0.00003 -0.00018 2.02192 A8 1.90868 0.00001 -0.00038 0.00008 -0.00028 1.90840 A9 1.89108 0.00000 0.00030 -0.00004 0.00028 1.89136 A10 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A11 1.88871 0.00000 0.00026 -0.00008 0.00018 1.88889 A12 1.83797 -0.00001 0.00008 -0.00011 -0.00004 1.83793 A13 2.08605 0.00000 0.00013 0.00005 0.00016 2.08621 A14 1.98487 -0.00001 -0.00028 0.00023 -0.00004 1.98483 A15 2.08577 -0.00005 -0.00023 -0.00007 -0.00031 2.08546 A16 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A17 2.01533 0.00005 0.00102 -0.00031 0.00071 2.01604 A18 2.08605 0.00000 0.00013 0.00005 0.00016 2.08621 A19 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A20 1.98487 -0.00001 -0.00028 0.00023 -0.00004 1.98483 A21 2.08577 -0.00005 -0.00023 -0.00007 -0.00031 2.08546 A22 2.01533 0.00005 0.00102 -0.00031 0.00071 2.01604 A23 2.00221 0.00001 -0.00032 -0.00010 -0.00044 2.00177 A24 1.89470 0.00002 0.00040 0.00009 0.00049 1.89520 A25 1.91975 -0.00001 0.00003 0.00018 0.00022 1.91998 A26 1.89532 -0.00003 -0.00048 -0.00040 -0.00087 1.89445 A27 1.90652 0.00001 0.00016 0.00020 0.00037 1.90688 A28 1.83798 0.00001 0.00026 0.00002 0.00027 1.83826 A29 2.02210 0.00000 -0.00018 0.00003 -0.00018 2.02192 A30 1.88871 0.00000 0.00026 -0.00008 0.00018 1.88889 A31 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A32 1.89108 0.00000 0.00030 -0.00004 0.00028 1.89136 A33 1.90868 0.00001 -0.00038 0.00008 -0.00028 1.90840 A34 1.83797 -0.00001 0.00008 -0.00011 -0.00004 1.83793 A35 2.17458 0.00000 0.00023 -0.00005 0.00016 2.17474 A36 2.08592 -0.00001 -0.00017 0.00001 -0.00015 2.08577 A37 2.02268 0.00001 -0.00006 0.00004 -0.00001 2.02267 A38 2.15893 -0.00001 -0.00027 -0.00027 -0.00056 2.15837 A39 2.08703 -0.00004 -0.00020 0.00008 -0.00012 2.08691 A40 2.03697 0.00005 0.00049 0.00019 0.00069 2.03766 A41 2.00221 0.00001 -0.00032 -0.00010 -0.00044 2.00177 A42 1.89532 -0.00003 -0.00048 -0.00040 -0.00087 1.89445 A43 1.90652 0.00001 0.00016 0.00020 0.00037 1.90688 A44 1.89470 0.00002 0.00040 0.00009 0.00049 1.89520 A45 1.91975 -0.00001 0.00003 0.00018 0.00022 1.91998 A46 1.83798 0.00001 0.00026 0.00002 0.00027 1.83826 A47 2.14080 0.00007 -0.00054 0.00009 -0.00045 2.14036 A48 2.04961 -0.00007 0.00022 -0.00013 0.00010 2.04971 A49 2.14080 0.00007 -0.00054 0.00009 -0.00045 2.14036 A50 2.04961 -0.00007 0.00022 -0.00013 0.00010 2.04971 A51 1.90003 0.00002 0.00033 0.00013 0.00045 1.90048 D1 -0.33865 -0.00002 -0.00319 -0.00167 -0.00486 -0.34351 D2 1.78465 -0.00004 -0.00372 -0.00219 -0.00591 1.77874 D3 -2.49592 -0.00003 -0.00318 -0.00202 -0.00519 -2.50111 D4 2.82764 -0.00001 -0.00404 -0.00151 -0.00554 2.82210 D5 -1.33224 -0.00004 -0.00458 -0.00202 -0.00660 -1.33884 D6 0.67037 -0.00002 -0.00403 -0.00185 -0.00588 0.66449 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11623 0.00000 -0.00089 0.00017 -0.00071 -3.11694 D9 3.11623 0.00000 0.00089 -0.00017 0.00071 3.11694 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.03254 -0.00001 -0.00447 -0.00098 -0.00546 0.02708 D12 2.19542 -0.00001 -0.00498 -0.00076 -0.00574 2.18968 D13 -2.09301 -0.00001 -0.00492 -0.00087 -0.00579 -2.09880 D14 -3.10950 -0.00001 -0.00401 -0.00103 -0.00505 -3.11455 D15 -0.94662 0.00000 -0.00452 -0.00081 -0.00533 -0.95195 D16 1.04813 -0.00001 -0.00446 -0.00092 -0.00538 1.04276 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14113 0.00000 0.00048 -0.00005 0.00042 3.14156 D19 -3.14113 0.00000 -0.00048 0.00005 -0.00042 -3.14156 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.03078 0.00001 0.00424 0.00093 0.00516 -0.02562 D22 -2.62224 0.00002 0.00520 0.00071 0.00592 -2.61632 D23 1.18188 0.00001 0.00408 0.00104 0.00512 1.18700 D24 -2.19490 0.00000 0.00491 0.00071 0.00563 -2.18927 D25 1.49683 0.00001 0.00588 0.00050 0.00638 1.50321 D26 -0.98224 0.00000 0.00476 0.00083 0.00558 -0.97666 D27 2.09603 0.00001 0.00471 0.00084 0.00554 2.10158 D28 -0.49542 0.00002 0.00568 0.00062 0.00630 -0.48912 D29 -2.97449 0.00001 0.00455 0.00095 0.00550 -2.96899 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56417 0.00001 0.00100 -0.00034 0.00065 -2.56352 D32 2.56417 -0.00001 -0.00100 0.00034 -0.00065 2.56352 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.91679 0.00001 0.00220 0.00189 0.00408 2.92087 D35 0.79382 0.00001 0.00226 0.00213 0.00439 0.79822 D36 -1.20208 0.00001 0.00213 0.00222 0.00434 -1.19773 D37 0.32070 0.00002 0.00301 0.00162 0.00462 0.32532 D38 -1.80227 0.00002 0.00307 0.00186 0.00493 -1.79734 D39 2.48501 0.00002 0.00294 0.00195 0.00488 2.48990 D40 -0.85954 -0.00002 0.00280 0.00166 0.00446 -0.85508 D41 -2.98251 -0.00002 0.00287 0.00190 0.00477 -2.97773 D42 1.30478 -0.00002 0.00273 0.00199 0.00473 1.30950 D43 0.05839 0.00002 -0.00062 -0.00013 -0.00074 0.05764 D44 2.50089 0.00004 -0.00048 0.00005 -0.00041 2.50048 D45 -2.40968 0.00003 -0.00127 0.00000 -0.00128 -2.41096 D46 0.03283 0.00005 -0.00113 0.00019 -0.00094 0.03188 D47 0.03078 -0.00001 -0.00424 -0.00093 -0.00516 0.02562 D48 -2.09603 -0.00001 -0.00471 -0.00084 -0.00554 -2.10158 D49 2.19490 0.00000 -0.00491 -0.00071 -0.00563 2.18927 D50 2.62224 -0.00002 -0.00520 -0.00071 -0.00592 2.61632 D51 0.49542 -0.00002 -0.00568 -0.00062 -0.00630 0.48912 D52 -1.49683 -0.00001 -0.00588 -0.00050 -0.00638 -1.50321 D53 -1.18188 -0.00001 -0.00408 -0.00104 -0.00512 -1.18700 D54 2.97449 -0.00001 -0.00455 -0.00095 -0.00550 2.96899 D55 0.98224 0.00000 -0.00476 -0.00083 -0.00558 0.97666 D56 -0.32070 -0.00002 -0.00301 -0.00162 -0.00462 -0.32532 D57 1.80227 -0.00002 -0.00307 -0.00186 -0.00493 1.79734 D58 -2.48501 -0.00002 -0.00294 -0.00195 -0.00488 -2.48990 D59 -2.91679 -0.00001 -0.00220 -0.00189 -0.00408 -2.92087 D60 -0.79382 -0.00001 -0.00226 -0.00213 -0.00439 -0.79822 D61 1.20208 -0.00001 -0.00213 -0.00222 -0.00434 1.19773 D62 0.85954 0.00002 -0.00280 -0.00166 -0.00446 0.85508 D63 2.98251 0.00002 -0.00287 -0.00190 -0.00477 2.97773 D64 -1.30478 0.00002 -0.00273 -0.00199 -0.00473 -1.30950 D65 -0.05839 -0.00002 0.00062 0.00013 0.00074 -0.05764 D66 -2.50089 -0.00004 0.00048 -0.00005 0.00041 -2.50048 D67 2.40968 -0.00003 0.00127 0.00000 0.00128 2.41096 D68 -0.03283 -0.00005 0.00113 -0.00019 0.00094 -0.03188 D69 -0.03254 0.00001 0.00447 0.00098 0.00546 -0.02708 D70 3.10950 0.00001 0.00401 0.00103 0.00505 3.11455 D71 2.09301 0.00001 0.00492 0.00087 0.00579 2.09880 D72 -1.04813 0.00001 0.00446 0.00092 0.00538 -1.04276 D73 -2.19542 0.00001 0.00498 0.00076 0.00574 -2.18968 D74 0.94662 0.00000 0.00452 0.00081 0.00533 0.95195 D75 0.33865 0.00002 0.00319 0.00167 0.00486 0.34351 D76 -1.78465 0.00004 0.00372 0.00219 0.00591 -1.77874 D77 2.49592 0.00003 0.00318 0.00202 0.00519 2.50111 D78 -2.82764 0.00001 0.00404 0.00151 0.00554 -2.82210 D79 1.33224 0.00004 0.00458 0.00202 0.00660 1.33884 D80 -0.67037 0.00002 0.00403 0.00185 0.00588 -0.66449 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012252 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-9.726564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058747 -2.811703 -0.667730 2 6 0 1.351002 2.006933 -0.665942 3 6 0 0.795316 0.902062 -1.519227 4 6 0 0.165522 -0.267360 -0.766796 5 6 0 0.165522 -0.267360 0.766796 6 6 0 0.278236 -1.605057 -1.502167 7 6 0 0.795316 0.902062 1.519227 8 6 0 1.351002 2.006933 0.665942 9 6 0 -0.058747 -2.811703 0.667730 10 6 0 0.278236 -1.605057 1.502167 11 6 0 -1.116416 -0.053246 0.000000 12 17 0 -1.991755 1.507734 0.000000 13 1 0 -0.290745 -3.729144 -1.204681 14 1 0 1.776572 2.853016 -1.201902 15 1 0 0.058815 1.319548 -2.221863 16 1 0 1.606533 0.509055 -2.148642 17 1 0 1.307958 -1.713405 -1.875953 18 1 0 -0.355909 -1.579729 -2.400441 19 1 0 1.606533 0.509055 2.148642 20 1 0 0.058815 1.319548 2.221863 21 1 0 1.776572 2.853016 1.201902 22 1 0 -0.290745 -3.729144 1.204681 23 1 0 1.307958 -1.713405 1.875953 24 1 0 -0.355909 -1.579729 2.400441 25 1 0 -1.839572 -0.861236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020623 0.000000 3 C 3.904680 1.502539 0.000000 4 C 2.556129 2.566699 1.526545 0.000000 5 C 2.929479 2.937772 2.643877 1.533591 0.000000 6 C 1.505270 3.859608 2.559944 1.530656 2.636348 7 C 4.393661 2.510874 3.038454 2.643877 1.526545 8 C 5.194741 1.331883 2.510874 2.937772 2.566699 9 C 1.335460 5.194741 4.393661 2.929479 2.556129 10 C 2.505595 4.347183 3.960030 2.636348 1.530656 11 C 3.028798 3.282677 2.622096 1.509035 1.509035 12 Cl 4.779113 3.444808 3.231510 2.897030 2.897030 13 H 1.088043 5.990673 4.767236 3.519073 4.009844 14 H 5.978527 1.088219 2.206758 3.538580 4.025916 15 H 4.415471 2.136150 1.100193 2.155663 3.385519 16 H 3.999211 2.123049 1.099405 2.142155 3.343517 17 H 2.129306 3.912403 2.689001 2.150915 3.221851 18 H 2.146707 4.334302 2.874221 2.159398 3.467793 19 H 4.661818 3.198565 3.777008 3.343517 2.142155 20 H 5.042897 3.237539 3.835685 3.385519 2.155663 21 H 6.241232 2.094231 3.489072 4.025916 3.538580 22 H 2.097962 6.252771 5.481540 4.009844 3.519073 23 H 3.089411 4.505996 4.316331 3.221851 2.150915 24 H 3.319599 5.018007 4.780000 3.467793 2.159398 25 H 2.724247 4.341616 3.515665 2.227345 2.227345 6 7 8 9 10 6 C 0.000000 7 C 3.960030 0.000000 8 C 4.347183 1.502539 0.000000 9 C 2.505595 3.904680 5.020623 0.000000 10 C 3.004333 2.559944 3.859608 1.505270 0.000000 11 C 2.570929 2.622096 3.282677 3.028798 2.570929 12 Cl 4.135074 3.231510 3.444808 4.779113 4.135074 13 H 2.219005 5.481540 6.252771 2.097962 3.487479 14 H 4.712705 3.489072 2.094231 6.241232 5.425073 15 H 3.019838 3.835685 3.237539 5.042897 4.740238 16 H 2.579103 3.777008 3.198565 4.661818 4.422923 17 H 1.100810 4.316331 4.505996 3.089411 3.533236 18 H 1.099853 4.780000 5.018007 3.319599 3.953875 19 H 4.422923 1.099405 2.123049 3.999211 2.579103 20 H 4.740238 1.100193 2.136150 4.415471 3.019838 21 H 5.425073 2.206758 1.088219 5.978527 4.712705 22 H 3.487479 4.767236 5.990673 1.088043 2.219005 23 H 3.533236 2.689001 3.912403 2.129306 1.100810 24 H 3.953875 2.874221 4.334302 2.146707 1.099853 25 H 2.700904 3.515665 4.341616 2.724247 2.700904 11 12 13 14 15 11 C 0.000000 12 Cl 1.789658 0.000000 13 H 3.955404 5.636452 0.000000 14 H 4.273208 4.177875 6.899177 0.000000 15 H 2.863984 3.029344 5.161990 2.518439 0.000000 16 H 3.513872 4.308329 4.738465 2.533651 1.748625 17 H 3.486103 4.978257 2.658883 4.639628 3.298305 18 H 2.944595 4.239167 2.460503 5.062924 2.934228 19 H 3.513872 4.308329 5.727719 4.092580 4.706765 20 H 2.863984 3.029344 6.111684 4.126061 4.443725 21 H 4.273208 4.177875 7.306865 2.403804 4.126061 22 H 3.955404 5.636452 2.409362 7.306865 6.111684 23 H 3.486103 4.978257 4.013646 5.526752 5.248929 24 H 2.944595 4.239167 4.197753 6.097014 5.472064 25 H 1.084344 2.373853 3.474913 5.321347 3.646418 16 17 18 19 20 16 H 0.000000 17 H 2.258945 0.000000 18 H 2.877081 1.749688 0.000000 19 H 4.297284 4.607150 5.376648 0.000000 20 H 4.706765 5.248929 5.472064 1.748625 0.000000 21 H 4.092580 5.526752 6.097014 2.533651 2.518439 22 H 5.727719 4.013646 4.197753 4.738465 5.161990 23 H 4.607150 3.751905 4.590627 2.258945 3.298305 24 H 5.376648 4.590627 4.800881 2.877081 2.934228 25 H 4.286023 3.761958 2.911976 4.286023 3.646418 21 22 23 24 25 21 H 0.000000 22 H 6.899177 0.000000 23 H 4.639628 2.658883 0.000000 24 H 5.062924 2.460503 1.749688 0.000000 25 H 5.321347 3.474913 3.761958 2.911976 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040039 2.795523 0.667730 2 6 0 1.405929 -2.012370 0.665942 3 6 0 0.841945 -0.911711 1.519227 4 6 0 0.203370 0.252938 0.766796 5 6 0 0.203370 0.252938 -0.766796 6 6 0 0.306014 1.591446 1.502167 7 6 0 0.841945 -0.911711 -1.519227 8 6 0 1.405929 -2.012370 -0.665942 9 6 0 -0.040039 2.795523 -0.667730 10 6 0 0.306014 1.591446 -1.502167 11 6 0 -1.076922 0.029184 0.000000 12 17 0 -1.940490 -1.538338 0.000000 13 1 0 -0.278933 3.711192 1.204681 14 1 0 1.837854 -2.855227 1.201902 15 1 0 0.108607 -1.334727 2.221863 16 1 0 1.650182 -0.512611 2.148642 17 1 0 1.334892 1.707539 1.875953 18 1 0 -0.327922 1.561347 2.400441 19 1 0 1.650182 -0.512611 -2.148642 20 1 0 0.108607 -1.334727 -2.221863 21 1 0 1.837854 -2.855227 -1.201902 22 1 0 -0.278933 3.711192 -1.204681 23 1 0 1.334892 1.707539 -1.875953 24 1 0 -0.327922 1.561347 -2.400441 25 1 0 -1.806136 0.831710 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019172 0.7230653 0.6812827 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7084223110 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") 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. Keep R1 ints in memory in canonical form, NReq=492628714. SCF Done: E(RB3LYP) = -887.153373247 A.U. after 7 cycles Convg = 0.7583D-08 -V/T = 2.0064 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 0.000025523 -0.000011258 -0.000020904 2 6 0.000004978 -0.000008994 -0.000008608 3 6 -0.000003913 0.000033653 0.000053773 4 6 0.000051243 -0.000106306 0.000020108 5 6 0.000051243 -0.000106306 -0.000020108 6 6 0.000002554 0.000022233 0.000005706 7 6 -0.000003913 0.000033653 -0.000053773 8 6 0.000004978 -0.000008994 0.000008608 9 6 0.000025523 -0.000011258 0.000020904 10 6 0.000002554 0.000022233 -0.000005706 11 6 -0.000310775 0.000413023 0.000000000 12 17 0.000057840 -0.000197634 0.000000000 13 1 -0.000007599 -0.000004905 0.000011914 14 1 -0.000004141 0.000003150 0.000002102 15 1 -0.000016789 -0.000008512 -0.000009585 16 1 0.000003099 0.000009130 -0.000017315 17 1 0.000019819 -0.000001421 0.000009942 18 1 0.000018897 -0.000002062 -0.000005194 19 1 0.000003099 0.000009130 0.000017315 20 1 -0.000016789 -0.000008512 0.000009585 21 1 -0.000004141 0.000003150 -0.000002102 22 1 -0.000007599 -0.000004905 -0.000011914 23 1 0.000019819 -0.000001421 -0.000009942 24 1 0.000018897 -0.000002062 0.000005194 25 1 0.000065593 -0.000064805 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413023 RMS 0.000069534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000197208 RMS 0.000024409 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.99D-06 DEPred=-9.73D-07 R= 3.08D+00 SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.1826D+00 1.2465D-01 Trust test= 3.08D+00 RLast= 4.16D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00233 0.01071 0.01223 0.01523 Eigenvalues --- 0.01624 0.01834 0.01871 0.01999 0.02070 Eigenvalues --- 0.02740 0.02936 0.03200 0.03812 0.03929 Eigenvalues --- 0.04240 0.04527 0.05594 0.05834 0.05888 Eigenvalues --- 0.05893 0.06984 0.09662 0.09830 0.09902 Eigenvalues --- 0.10040 0.10072 0.10174 0.10322 0.10394 Eigenvalues --- 0.11468 0.11797 0.15711 0.15991 0.15995 Eigenvalues --- 0.16000 0.16030 0.18434 0.18649 0.19244 Eigenvalues --- 0.21934 0.21996 0.22438 0.24364 0.27383 Eigenvalues --- 0.29900 0.30735 0.31144 0.31375 0.31851 Eigenvalues --- 0.32282 0.32303 0.32307 0.32315 0.32329 Eigenvalues --- 0.32431 0.32459 0.32739 0.32847 0.33371 Eigenvalues --- 0.33558 0.33965 0.34163 0.34218 0.34301 Eigenvalues --- 0.34785 0.35102 0.56701 0.57084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.42776804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76274 -0.66741 -0.49044 0.45134 -0.05623 Iteration 1 RMS(Cart)= 0.00222000 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 4.61D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R2 2.52365 -0.00001 0.00011 -0.00003 0.00008 2.52373 R3 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R4 2.83939 -0.00001 -0.00013 0.00003 -0.00011 2.83928 R5 2.51689 0.00000 -0.00005 0.00007 0.00002 2.51691 R6 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R7 2.88475 0.00001 0.00024 -0.00013 0.00010 2.88486 R8 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R9 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R10 2.89807 -0.00004 -0.00046 -0.00007 -0.00053 2.89753 R11 2.89252 0.00000 0.00016 -0.00009 0.00007 2.89259 R12 2.85166 0.00009 0.00032 0.00016 0.00048 2.85215 R13 2.88475 0.00001 0.00024 -0.00013 0.00010 2.88486 R14 2.89252 0.00000 0.00016 -0.00009 0.00007 2.89259 R15 2.85166 0.00009 0.00032 0.00016 0.00048 2.85215 R16 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R17 2.07842 0.00000 -0.00009 0.00002 -0.00006 2.07836 R18 2.83939 -0.00001 -0.00013 0.00003 -0.00011 2.83928 R19 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R20 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R21 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R22 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R23 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R24 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R25 2.07842 0.00000 -0.00009 0.00002 -0.00006 2.07836 R26 3.38196 -0.00020 -0.00112 -0.00017 -0.00129 3.38067 R27 2.04911 0.00000 0.00002 -0.00002 0.00000 2.04911 A1 2.15837 -0.00002 -0.00032 -0.00011 -0.00043 2.15794 A2 2.03766 0.00002 0.00064 -0.00015 0.00050 2.03816 A3 2.08691 -0.00001 -0.00031 0.00026 -0.00006 2.08685 A4 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A5 2.02267 0.00001 0.00007 -0.00004 0.00003 2.02271 A6 2.08577 0.00000 -0.00009 0.00006 -0.00003 2.08574 A7 2.02192 0.00001 0.00004 -0.00001 0.00002 2.02194 A8 1.90840 0.00001 -0.00007 0.00013 0.00006 1.90846 A9 1.89136 -0.00001 0.00013 -0.00012 0.00002 1.89137 A10 1.90636 -0.00001 -0.00005 -0.00003 -0.00008 1.90627 A11 1.88889 0.00001 0.00017 -0.00005 0.00012 1.88901 A12 1.83793 0.00000 -0.00025 0.00009 -0.00015 1.83778 A13 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A14 1.98483 0.00000 -0.00005 -0.00005 -0.00010 1.98473 A15 2.08546 -0.00003 -0.00039 0.00009 -0.00030 2.08516 A16 2.07194 -0.00001 -0.00020 -0.00009 -0.00029 2.07165 A17 2.01604 0.00002 0.00057 0.00004 0.00060 2.01665 A18 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A19 2.07194 -0.00001 -0.00020 -0.00009 -0.00029 2.07165 A20 1.98483 0.00000 -0.00005 -0.00005 -0.00010 1.98473 A21 2.08546 -0.00003 -0.00039 0.00009 -0.00030 2.08516 A22 2.01604 0.00002 0.00057 0.00004 0.00060 2.01665 A23 2.00177 0.00002 -0.00030 0.00007 -0.00023 2.00154 A24 1.89520 -0.00001 0.00028 -0.00019 0.00009 1.89529 A25 1.91998 0.00000 0.00009 0.00012 0.00021 1.92019 A26 1.89445 0.00000 -0.00043 0.00006 -0.00037 1.89408 A27 1.90688 -0.00001 0.00024 -0.00004 0.00020 1.90708 A28 1.83826 0.00000 0.00015 -0.00003 0.00011 1.83837 A29 2.02192 0.00001 0.00004 -0.00001 0.00002 2.02194 A30 1.88889 0.00001 0.00017 -0.00005 0.00012 1.88901 A31 1.90636 -0.00001 -0.00005 -0.00003 -0.00008 1.90627 A32 1.89136 -0.00001 0.00013 -0.00012 0.00002 1.89137 A33 1.90840 0.00001 -0.00007 0.00013 0.00006 1.90846 A34 1.83793 0.00000 -0.00025 0.00009 -0.00015 1.83778 A35 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A36 2.08577 0.00000 -0.00009 0.00006 -0.00003 2.08574 A37 2.02267 0.00001 0.00007 -0.00004 0.00003 2.02271 A38 2.15837 -0.00002 -0.00032 -0.00011 -0.00043 2.15794 A39 2.08691 -0.00001 -0.00031 0.00026 -0.00006 2.08685 A40 2.03766 0.00002 0.00064 -0.00015 0.00050 2.03816 A41 2.00177 0.00002 -0.00030 0.00007 -0.00023 2.00154 A42 1.89445 0.00000 -0.00043 0.00006 -0.00037 1.89408 A43 1.90688 -0.00001 0.00024 -0.00004 0.00020 1.90708 A44 1.89520 -0.00001 0.00028 -0.00019 0.00009 1.89529 A45 1.91998 0.00000 0.00009 0.00012 0.00021 1.92019 A46 1.83826 0.00000 0.00015 -0.00003 0.00011 1.83837 A47 2.14036 0.00006 0.00031 -0.00005 0.00026 2.14062 A48 2.04971 -0.00005 -0.00074 0.00000 -0.00073 2.04898 A49 2.14036 0.00006 0.00031 -0.00005 0.00026 2.14062 A50 2.04971 -0.00005 -0.00074 0.00000 -0.00073 2.04898 A51 1.90048 0.00000 0.00064 0.00010 0.00074 1.90121 D1 -0.34351 -0.00002 -0.00268 -0.00044 -0.00311 -0.34662 D2 1.77874 -0.00001 -0.00323 -0.00045 -0.00368 1.77506 D3 -2.50111 -0.00002 -0.00285 -0.00053 -0.00338 -2.50449 D4 2.82210 -0.00001 -0.00324 -0.00041 -0.00366 2.81844 D5 -1.33884 -0.00001 -0.00380 -0.00043 -0.00423 -1.34307 D6 0.66449 -0.00001 -0.00342 -0.00051 -0.00392 0.66056 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11694 0.00000 -0.00059 0.00003 -0.00057 -3.11751 D9 3.11694 0.00000 0.00059 -0.00003 0.00057 3.11751 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02708 0.00000 -0.00308 -0.00011 -0.00319 0.02389 D12 2.18968 0.00000 -0.00318 -0.00006 -0.00324 2.18644 D13 -2.09880 0.00000 -0.00343 0.00005 -0.00338 -2.10218 D14 -3.11455 0.00000 -0.00319 0.00020 -0.00299 -3.11753 D15 -0.95195 0.00000 -0.00329 0.00025 -0.00303 -0.95499 D16 1.04276 -0.00001 -0.00354 0.00037 -0.00317 1.03958 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14156 0.00000 -0.00011 0.00032 0.00021 -3.14142 D19 -3.14156 0.00000 0.00011 -0.00032 -0.00021 3.14142 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02562 0.00000 0.00291 0.00010 0.00302 -0.02260 D22 -2.61632 0.00002 0.00338 0.00032 0.00370 -2.61262 D23 1.18700 0.00002 0.00297 0.00021 0.00317 1.19017 D24 -2.18927 -0.00001 0.00302 -0.00003 0.00299 -2.18629 D25 1.50321 0.00000 0.00348 0.00019 0.00367 1.50688 D26 -0.97666 0.00000 0.00307 0.00007 0.00314 -0.97351 D27 2.10158 -0.00001 0.00324 -0.00010 0.00315 2.10472 D28 -0.48912 0.00001 0.00371 0.00012 0.00383 -0.48529 D29 -2.96899 0.00001 0.00330 0.00001 0.00330 -2.96569 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56352 0.00001 0.00044 0.00021 0.00065 -2.56287 D32 2.56352 -0.00001 -0.00044 -0.00021 -0.00065 2.56287 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92087 0.00000 0.00217 0.00025 0.00242 2.92329 D35 0.79822 0.00000 0.00234 0.00040 0.00273 0.80095 D36 -1.19773 0.00001 0.00227 0.00043 0.00269 -1.19504 D37 0.32532 0.00002 0.00256 0.00042 0.00298 0.32830 D38 -1.79734 0.00002 0.00273 0.00057 0.00329 -1.79405 D39 2.48990 0.00002 0.00265 0.00060 0.00325 2.49315 D40 -0.85508 -0.00002 0.00220 0.00037 0.00258 -0.85250 D41 -2.97773 -0.00002 0.00237 0.00052 0.00289 -2.97484 D42 1.30950 -0.00002 0.00230 0.00055 0.00285 1.31235 D43 0.05764 0.00001 -0.00013 -0.00011 -0.00024 0.05740 D44 2.50048 0.00003 0.00044 0.00000 0.00044 2.50093 D45 -2.41096 0.00002 -0.00032 -0.00019 -0.00051 -2.41147 D46 0.03188 0.00004 0.00025 -0.00008 0.00017 0.03206 D47 0.02562 0.00000 -0.00291 -0.00010 -0.00302 0.02260 D48 -2.10158 0.00001 -0.00324 0.00010 -0.00315 -2.10472 D49 2.18927 0.00001 -0.00302 0.00003 -0.00299 2.18629 D50 2.61632 -0.00002 -0.00338 -0.00032 -0.00370 2.61262 D51 0.48912 -0.00001 -0.00371 -0.00012 -0.00383 0.48529 D52 -1.50321 0.00000 -0.00348 -0.00019 -0.00367 -1.50688 D53 -1.18700 -0.00002 -0.00297 -0.00021 -0.00317 -1.19017 D54 2.96899 -0.00001 -0.00330 -0.00001 -0.00330 2.96569 D55 0.97666 0.00000 -0.00307 -0.00007 -0.00314 0.97351 D56 -0.32532 -0.00002 -0.00256 -0.00042 -0.00298 -0.32830 D57 1.79734 -0.00002 -0.00273 -0.00057 -0.00329 1.79405 D58 -2.48990 -0.00002 -0.00265 -0.00060 -0.00325 -2.49315 D59 -2.92087 0.00000 -0.00217 -0.00025 -0.00242 -2.92329 D60 -0.79822 0.00000 -0.00234 -0.00040 -0.00273 -0.80095 D61 1.19773 -0.00001 -0.00227 -0.00043 -0.00269 1.19504 D62 0.85508 0.00002 -0.00220 -0.00037 -0.00258 0.85250 D63 2.97773 0.00002 -0.00237 -0.00052 -0.00289 2.97484 D64 -1.30950 0.00002 -0.00230 -0.00055 -0.00285 -1.31235 D65 -0.05764 -0.00001 0.00013 0.00011 0.00024 -0.05740 D66 -2.50048 -0.00003 -0.00044 0.00000 -0.00044 -2.50093 D67 2.41096 -0.00002 0.00032 0.00019 0.00051 2.41147 D68 -0.03188 -0.00004 -0.00025 0.00008 -0.00017 -0.03206 D69 -0.02708 0.00000 0.00308 0.00011 0.00319 -0.02389 D70 3.11455 0.00000 0.00319 -0.00020 0.00299 3.11753 D71 2.09880 0.00000 0.00343 -0.00005 0.00338 2.10218 D72 -1.04276 0.00001 0.00354 -0.00037 0.00317 -1.03958 D73 -2.18968 0.00000 0.00318 0.00006 0.00324 -2.18644 D74 0.95195 0.00000 0.00329 -0.00025 0.00303 0.95499 D75 0.34351 0.00002 0.00268 0.00044 0.00311 0.34662 D76 -1.77874 0.00001 0.00323 0.00045 0.00368 -1.77506 D77 2.50111 0.00002 0.00285 0.00053 0.00338 2.50449 D78 -2.82210 0.00001 0.00324 0.00041 0.00366 -2.81844 D79 1.33884 0.00001 0.00380 0.00043 0.00423 1.34307 D80 -0.66449 0.00001 0.00342 0.00051 0.00392 -0.66056 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007922 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-6.205247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059404 -2.811478 -0.667751 2 6 0 1.352233 2.006139 -0.665946 3 6 0 0.793850 0.902672 -1.519189 4 6 0 0.165037 -0.267282 -0.766654 5 6 0 0.165037 -0.267282 0.766654 6 6 0 0.279767 -1.605052 -1.501660 7 6 0 0.793850 0.902672 1.519189 8 6 0 1.352233 2.006139 0.665946 9 6 0 -0.059404 -2.811478 0.667751 10 6 0 0.279767 -1.605052 1.501660 11 6 0 -1.117390 -0.053783 0.000000 12 17 0 -1.993582 1.505937 0.000000 13 1 0 -0.293513 -3.728407 -1.204646 14 1 0 1.779712 2.851280 -1.201885 15 1 0 0.055907 1.321400 -2.219615 16 1 0 1.603286 0.509994 -2.151122 17 1 0 1.310677 -1.713146 -1.872297 18 1 0 -0.351717 -1.579927 -2.401771 19 1 0 1.603286 0.509994 2.151122 20 1 0 0.055907 1.321400 2.219615 21 1 0 1.779712 2.851280 1.201885 22 1 0 -0.293513 -3.728407 1.204646 23 1 0 1.310677 -1.713146 1.872297 24 1 0 -0.351717 -1.579927 2.401771 25 1 0 -1.839335 -0.862853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020175 0.000000 3 C 3.904856 1.502483 0.000000 4 C 2.555991 2.566714 1.526600 0.000000 5 C 2.929304 2.937724 2.643725 1.533309 0.000000 6 C 1.505292 3.858666 2.559936 1.530695 2.635914 7 C 4.393820 2.510826 3.038378 2.643725 1.526600 8 C 5.194314 1.331892 2.510826 2.937724 2.566714 9 C 1.335501 5.194314 4.393820 2.929304 2.555991 10 C 2.505363 4.346194 3.959608 2.635914 1.530695 11 C 3.028219 3.284174 2.622133 1.509291 1.509291 12 Cl 4.777761 3.447921 3.231353 2.896842 2.896842 13 H 1.088036 5.990300 4.767409 3.518734 4.009449 14 H 5.977832 1.088225 2.206735 3.538649 4.025886 15 H 4.416136 2.136168 1.100223 2.155670 3.384320 16 H 3.999638 2.123023 1.099419 2.142305 3.344569 17 H 2.129410 3.910255 2.689665 2.150689 3.219795 18 H 2.146856 4.333174 2.873077 2.159555 3.468283 19 H 4.662913 3.199586 3.778964 3.344569 2.142305 20 H 5.042902 3.236632 3.833869 3.384320 2.155670 21 H 6.240570 2.094229 3.489017 4.025886 3.538649 22 H 2.097960 6.252408 5.481654 4.009449 3.518734 23 H 3.087928 4.503053 4.314139 3.219795 2.150689 24 H 3.320260 5.017390 4.780120 3.468283 2.159555 25 H 2.722349 4.342891 3.515492 2.227099 2.227099 6 7 8 9 10 6 C 0.000000 7 C 3.959608 0.000000 8 C 4.346194 1.502483 0.000000 9 C 2.505363 3.904856 5.020175 0.000000 10 C 3.003320 2.559936 3.858666 1.505292 0.000000 11 C 2.571667 2.622133 3.284174 3.028219 2.571667 12 Cl 4.135378 3.231353 3.447921 4.777761 4.135378 13 H 2.219347 5.481654 6.252408 2.097960 3.487317 14 H 4.711539 3.489017 2.094229 6.240570 5.423826 15 H 3.021539 3.833869 3.236632 5.042902 4.739422 16 H 2.578163 3.778964 3.199586 4.662913 4.423567 17 H 1.100832 4.314139 4.503053 3.087928 3.529596 18 H 1.099819 4.780120 5.017390 3.320260 3.954260 19 H 4.423567 1.099419 2.123023 3.999638 2.578163 20 H 4.739422 1.100223 2.136168 4.416136 3.021539 21 H 5.423826 2.206735 1.088225 5.977832 4.711539 22 H 3.487317 4.767409 5.990300 1.088036 2.219347 23 H 3.529596 2.689665 3.910255 2.129410 1.100832 24 H 3.954260 2.873077 4.333174 2.146856 1.099819 25 H 2.701192 3.515492 4.342891 2.722349 2.701192 11 12 13 14 15 11 C 0.000000 12 Cl 1.788976 0.000000 13 H 3.953835 5.633805 0.000000 14 H 4.275175 4.182370 6.898591 0.000000 15 H 2.862594 3.026739 5.162636 2.519487 0.000000 16 H 3.513866 4.307747 4.738956 2.532548 1.748558 17 H 3.486330 4.978566 2.660913 4.637180 3.302052 18 H 2.946841 4.241082 2.460175 5.061454 2.935479 19 H 3.513866 4.307747 5.729142 4.093336 4.707027 20 H 2.862594 3.026739 6.111318 4.125373 4.439230 21 H 4.275175 4.182370 7.306294 2.403770 4.125373 22 H 3.953835 5.633805 2.409292 7.306294 6.111318 23 H 3.486330 4.978566 4.012765 5.523095 5.246586 24 H 2.946841 4.241082 4.198285 6.096304 5.471842 25 H 1.084343 2.373806 3.471619 5.323234 3.645490 16 17 18 19 20 16 H 0.000000 17 H 2.259583 0.000000 18 H 2.872740 1.749755 0.000000 19 H 4.302244 4.606070 5.377606 0.000000 20 H 4.707027 5.246586 5.471842 1.748558 0.000000 21 H 4.093336 5.523095 6.096304 2.532548 2.519487 22 H 5.729142 4.012765 4.198285 4.738956 5.162636 23 H 4.606070 3.744595 4.587915 2.259583 3.302052 24 H 5.377606 4.587915 4.803542 2.872740 2.935479 25 H 4.285287 3.761791 2.914739 4.285287 3.645490 21 22 23 24 25 21 H 0.000000 22 H 6.898591 0.000000 23 H 4.637180 2.660913 0.000000 24 H 5.061454 2.460175 1.749755 0.000000 25 H 5.323234 3.471619 3.761791 2.914739 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039999 2.794985 0.667751 2 6 0 1.407241 -2.012056 0.665946 3 6 0 0.840710 -0.912751 1.519189 4 6 0 0.203258 0.252519 0.766654 5 6 0 0.203258 0.252519 -0.766654 6 6 0 0.308088 1.591102 1.501660 7 6 0 0.840710 -0.912751 -1.519189 8 6 0 1.407241 -2.012056 -0.665946 9 6 0 -0.039999 2.794985 -0.667751 10 6 0 0.308088 1.591102 -1.501660 11 6 0 -1.077554 0.029538 0.000000 12 17 0 -1.942182 -1.536621 0.000000 13 1 0 -0.280886 3.710157 1.204646 14 1 0 1.840962 -2.854012 1.201885 15 1 0 0.105885 -1.336927 2.219615 16 1 0 1.647219 -0.514095 2.151122 17 1 0 1.338170 1.706820 1.872297 18 1 0 -0.323193 1.561305 2.401771 19 1 0 1.647219 -0.514095 -2.151122 20 1 0 0.105885 -1.336927 -2.219615 21 1 0 1.840962 -2.854012 -1.201885 22 1 0 -0.280886 3.710157 -1.204646 23 1 0 1.338170 1.706820 -1.872297 24 1 0 -0.323193 1.561305 -2.401771 25 1 0 -1.805465 0.833245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011526 0.7234221 0.6812482 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7116097214 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the read-write file. 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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") 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. Keep R1 ints in memory in canonical form, NReq=492628714. SCF Done: E(RB3LYP) = -887.153374235 A.U. after 7 cycles Convg = 0.8407D-08 -V/T = 2.0064 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 0.000001221 -0.000013122 0.000016538 2 6 -0.000007900 0.000014135 0.000006356 3 6 -0.000008791 -0.000008344 -0.000005643 4 6 0.000025695 -0.000007149 -0.000013464 5 6 0.000025695 -0.000007149 0.000013464 6 6 -0.000007758 0.000014061 0.000012737 7 6 -0.000008791 -0.000008344 0.000005643 8 6 -0.000007900 0.000014135 -0.000006356 9 6 0.000001221 -0.000013122 -0.000016538 10 6 -0.000007758 0.000014061 -0.000012737 11 6 -0.000064842 0.000036353 0.000000000 12 17 0.000016178 -0.000034664 0.000000000 13 1 0.000014155 0.000001818 -0.000006728 14 1 -0.000007975 0.000002209 0.000000956 15 1 -0.000002121 0.000001612 0.000003269 16 1 -0.000002698 0.000006229 0.000001054 17 1 0.000006209 -0.000000585 -0.000000931 18 1 0.000007133 -0.000002313 -0.000001852 19 1 -0.000002698 0.000006229 -0.000001054 20 1 -0.000002121 0.000001612 -0.000003269 21 1 -0.000007975 0.000002209 -0.000000956 22 1 0.000014155 0.000001818 0.000006728 23 1 0.000006209 -0.000000585 0.000000931 24 1 0.000007133 -0.000002313 0.000001852 25 1 0.000014325 -0.000018794 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064842 RMS 0.000013163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034693 RMS 0.000004805 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.89D-07 DEPred=-6.21D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.53D-02 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00257 0.01071 0.01223 0.01538 Eigenvalues --- 0.01621 0.01834 0.01872 0.01999 0.02070 Eigenvalues --- 0.02742 0.02934 0.03201 0.03812 0.03868 Eigenvalues --- 0.04245 0.04524 0.05064 0.05830 0.05888 Eigenvalues --- 0.05893 0.06109 0.09715 0.09827 0.09898 Eigenvalues --- 0.10041 0.10053 0.10160 0.10320 0.10432 Eigenvalues --- 0.11468 0.11675 0.15331 0.15995 0.15998 Eigenvalues --- 0.16000 0.16057 0.18419 0.18644 0.18945 Eigenvalues --- 0.21592 0.21933 0.21995 0.24172 0.25811 Eigenvalues --- 0.29894 0.30709 0.30736 0.31313 0.31704 Eigenvalues --- 0.32239 0.32282 0.32305 0.32307 0.32315 Eigenvalues --- 0.32407 0.32459 0.32662 0.32734 0.33371 Eigenvalues --- 0.33552 0.33829 0.34163 0.34209 0.34301 Eigenvalues --- 0.34581 0.35011 0.56733 0.57104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.45571832D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06766 -0.01730 -0.15435 0.16782 -0.06382 Iteration 1 RMS(Cart)= 0.00009951 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.53D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R2 2.52373 -0.00001 0.00001 -0.00002 -0.00001 2.52372 R3 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R4 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R5 2.51691 -0.00001 0.00002 -0.00003 -0.00001 2.51690 R6 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R7 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R8 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R9 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R10 2.89753 0.00000 -0.00005 0.00000 -0.00005 2.89748 R11 2.89259 -0.00001 -0.00001 -0.00001 -0.00003 2.89257 R12 2.85215 0.00001 0.00008 0.00001 0.00009 2.85223 R13 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R14 2.89259 -0.00001 -0.00001 -0.00001 -0.00003 2.89257 R15 2.85215 0.00001 0.00008 0.00001 0.00009 2.85223 R16 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R17 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R18 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R19 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R20 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R21 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R22 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R23 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R24 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R25 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R26 3.38067 -0.00003 -0.00017 -0.00005 -0.00021 3.38046 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.15794 -0.00001 -0.00001 -0.00003 -0.00004 2.15790 A2 2.03816 -0.00001 0.00001 -0.00004 -0.00002 2.03813 A3 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A4 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A5 2.02271 0.00000 0.00000 0.00001 0.00001 2.02271 A6 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A7 2.02194 0.00000 0.00002 -0.00001 0.00001 2.02194 A8 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A9 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A10 1.90627 0.00000 0.00000 0.00002 0.00001 1.90629 A11 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A12 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A13 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A14 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A15 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A16 2.07165 0.00000 0.00001 -0.00003 -0.00002 2.07163 A17 2.01665 -0.00001 -0.00003 -0.00002 -0.00005 2.01660 A18 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A19 2.07165 0.00000 0.00001 -0.00003 -0.00002 2.07163 A20 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A21 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A22 2.01665 -0.00001 -0.00003 -0.00002 -0.00005 2.01660 A23 2.00154 0.00001 -0.00001 0.00003 0.00003 2.00156 A24 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A25 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A26 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A27 1.90708 0.00000 0.00001 0.00000 0.00001 1.90710 A28 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A29 2.02194 0.00000 0.00002 -0.00001 0.00001 2.02194 A30 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A31 1.90627 0.00000 0.00000 0.00002 0.00001 1.90629 A32 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A33 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A34 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A35 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A36 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A37 2.02271 0.00000 0.00000 0.00001 0.00001 2.02271 A38 2.15794 -0.00001 -0.00001 -0.00003 -0.00004 2.15790 A39 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A40 2.03816 -0.00001 0.00001 -0.00004 -0.00002 2.03813 A41 2.00154 0.00001 -0.00001 0.00003 0.00003 2.00156 A42 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A43 1.90708 0.00000 0.00001 0.00000 0.00001 1.90710 A44 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A45 1.92019 0.00000 0.00002 0.00000 0.00001 1.92020 A46 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A47 2.14062 0.00000 0.00006 -0.00003 0.00003 2.14065 A48 2.04898 -0.00001 -0.00010 -0.00005 -0.00014 2.04884 A49 2.14062 0.00000 0.00006 -0.00003 0.00003 2.14065 A50 2.04898 -0.00001 -0.00010 -0.00005 -0.00014 2.04884 A51 1.90121 0.00001 0.00006 0.00009 0.00016 1.90137 D1 -0.34662 0.00000 -0.00003 -0.00010 -0.00013 -0.34675 D2 1.77506 0.00000 -0.00005 -0.00008 -0.00014 1.77492 D3 -2.50449 0.00000 -0.00006 -0.00012 -0.00018 -2.50467 D4 2.81844 0.00000 -0.00001 -0.00001 -0.00003 2.81841 D5 -1.34307 0.00000 -0.00003 0.00000 -0.00003 -1.34310 D6 0.66056 0.00000 -0.00004 -0.00003 -0.00008 0.66049 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11751 0.00000 0.00002 0.00009 0.00011 -3.11740 D9 3.11751 0.00000 -0.00002 -0.00009 -0.00011 3.11740 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02389 0.00000 -0.00013 0.00008 -0.00005 0.02384 D12 2.18644 0.00000 -0.00010 0.00004 -0.00006 2.18639 D13 -2.10218 0.00000 -0.00013 0.00005 -0.00008 -2.10225 D14 -3.11753 0.00000 -0.00014 0.00001 -0.00013 -3.11766 D15 -0.95499 0.00000 -0.00011 -0.00002 -0.00014 -0.95512 D16 1.03958 0.00000 -0.00014 -0.00002 -0.00016 1.03943 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14142 0.00000 -0.00001 -0.00007 -0.00008 -3.14150 D19 3.14142 0.00000 0.00001 0.00007 0.00008 3.14150 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02260 0.00000 0.00012 -0.00008 0.00005 -0.02256 D22 -2.61262 0.00000 0.00007 -0.00006 0.00001 -2.61261 D23 1.19017 0.00000 0.00015 -0.00007 0.00007 1.19024 D24 -2.18629 0.00000 0.00007 0.00000 0.00007 -2.18621 D25 1.50688 0.00000 0.00002 0.00001 0.00003 1.50692 D26 -0.97351 0.00000 0.00010 0.00000 0.00010 -0.97341 D27 2.10472 0.00000 0.00011 -0.00005 0.00006 2.10478 D28 -0.48529 0.00000 0.00006 -0.00004 0.00002 -0.48527 D29 -2.96569 0.00000 0.00013 -0.00005 0.00008 -2.96560 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 -0.00006 0.00000 -0.00006 -2.56293 D32 2.56287 0.00000 0.00006 0.00000 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92329 0.00000 0.00009 0.00009 0.00018 2.92347 D35 0.80095 0.00000 0.00011 0.00009 0.00020 0.80115 D36 -1.19504 0.00000 0.00011 0.00011 0.00022 -1.19482 D37 0.32830 0.00000 0.00003 0.00009 0.00013 0.32842 D38 -1.79405 0.00000 0.00006 0.00010 0.00016 -1.79389 D39 2.49315 0.00000 0.00006 0.00011 0.00018 2.49332 D40 -0.85250 0.00000 0.00001 0.00011 0.00012 -0.85238 D41 -2.97484 0.00000 0.00004 0.00011 0.00015 -2.97469 D42 1.31235 0.00000 0.00004 0.00012 0.00017 1.31252 D43 0.05740 0.00000 0.00001 -0.00003 -0.00002 0.05738 D44 2.50093 0.00001 0.00007 0.00003 0.00011 2.50103 D45 -2.41147 0.00000 0.00006 -0.00006 0.00001 -2.41146 D46 0.03206 0.00001 0.00013 0.00001 0.00014 0.03219 D47 0.02260 0.00000 -0.00012 0.00008 -0.00005 0.02256 D48 -2.10472 0.00000 -0.00011 0.00005 -0.00006 -2.10478 D49 2.18629 0.00000 -0.00007 0.00000 -0.00007 2.18621 D50 2.61262 0.00000 -0.00007 0.00006 -0.00001 2.61261 D51 0.48529 0.00000 -0.00006 0.00004 -0.00002 0.48527 D52 -1.50688 0.00000 -0.00002 -0.00001 -0.00003 -1.50692 D53 -1.19017 0.00000 -0.00015 0.00007 -0.00007 -1.19024 D54 2.96569 0.00000 -0.00013 0.00005 -0.00008 2.96560 D55 0.97351 0.00000 -0.00010 0.00000 -0.00010 0.97341 D56 -0.32830 0.00000 -0.00003 -0.00009 -0.00013 -0.32842 D57 1.79405 0.00000 -0.00006 -0.00010 -0.00016 1.79389 D58 -2.49315 0.00000 -0.00006 -0.00011 -0.00018 -2.49332 D59 -2.92329 0.00000 -0.00009 -0.00009 -0.00018 -2.92347 D60 -0.80095 0.00000 -0.00011 -0.00009 -0.00020 -0.80115 D61 1.19504 0.00000 -0.00011 -0.00011 -0.00022 1.19482 D62 0.85250 0.00000 -0.00001 -0.00011 -0.00012 0.85238 D63 2.97484 0.00000 -0.00004 -0.00011 -0.00015 2.97469 D64 -1.31235 0.00000 -0.00004 -0.00012 -0.00017 -1.31252 D65 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D66 -2.50093 -0.00001 -0.00007 -0.00003 -0.00011 -2.50103 D67 2.41147 0.00000 -0.00006 0.00006 -0.00001 2.41146 D68 -0.03206 -0.00001 -0.00013 -0.00001 -0.00014 -0.03219 D69 -0.02389 0.00000 0.00013 -0.00008 0.00005 -0.02384 D70 3.11753 0.00000 0.00014 -0.00001 0.00013 3.11766 D71 2.10218 0.00000 0.00013 -0.00005 0.00008 2.10225 D72 -1.03958 0.00000 0.00014 0.00002 0.00016 -1.03943 D73 -2.18644 0.00000 0.00010 -0.00004 0.00006 -2.18639 D74 0.95499 0.00000 0.00011 0.00002 0.00014 0.95512 D75 0.34662 0.00000 0.00003 0.00010 0.00013 0.34675 D76 -1.77506 0.00000 0.00005 0.00008 0.00014 -1.77492 D77 2.50449 0.00000 0.00006 0.00012 0.00018 2.50467 D78 -2.81844 0.00000 0.00001 0.00001 0.00003 -2.81841 D79 1.34307 0.00000 0.00003 0.00000 0.00003 1.34310 D80 -0.66056 0.00000 0.00004 0.00003 0.00008 -0.66049 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.331350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3355 -DE/DX = 0.0 ! ! R3 R(1,13) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3319 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5307 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1008 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5025 -DE/DX = 0.0 ! ! R19 R(7,19) 1.0994 -DE/DX = 0.0 ! ! R20 R(7,20) 1.1002 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0882 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5053 -DE/DX = 0.0 ! ! R23 R(9,22) 1.088 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1008 -DE/DX = 0.0 ! ! R25 R(10,24) 1.0998 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 123.6408 -DE/DX = 0.0 ! ! A2 A(6,1,13) 116.7778 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5678 -DE/DX = 0.0 ! ! A4 A(3,2,8) 124.6031 -DE/DX = 0.0 ! ! A5 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8484 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3468 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3677 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.2215 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.2326 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.297 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4706 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.697 -DE/DX = 0.0 ! ! A17 A(6,4,11) 115.5453 -DE/DX = 0.0 ! ! A18 A(4,5,7) 119.5345 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.697 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 119.4706 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5453 -DE/DX = 0.0 ! ! A23 A(1,6,4) 114.6796 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.5922 -DE/DX = 0.0 ! ! A25 A(1,6,18) 110.0188 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.5226 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2678 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.3309 -DE/DX = 0.0 ! ! A29 A(5,7,8) 115.8484 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.2326 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2215 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.3677 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.3468 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.297 -DE/DX = 0.0 ! ! A35 A(2,8,7) 124.6031 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5043 -DE/DX = 0.0 ! ! A37 A(7,8,21) 115.8925 -DE/DX = 0.0 ! ! A38 A(1,9,10) 123.6408 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7778 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6796 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5226 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2678 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5922 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0188 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3309 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6485 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3979 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6485 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3979 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9314 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -19.8598 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 101.7034 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -143.4969 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 161.4846 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -76.9522 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 37.8475 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) -178.6201 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) 178.6201 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 1.369 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 125.2738 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) -120.4459 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6214 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7166 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5637 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) -179.9901 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) 179.9901 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2951 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -149.6922 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.1918 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) -125.2651 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 86.3379 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) -55.7782 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 120.5917 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) -27.8053 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -169.9214 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8415 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8415 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 167.4924 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 45.8911 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -68.4707 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 18.8099 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -102.7913 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 142.8468 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -48.8445 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) -170.4458 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 75.1924 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 3.2889 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) 143.2925 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -138.167 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) 1.8367 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 1.2951 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -120.5917 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 125.2651 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 149.6922 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 27.8053 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -86.3379 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -68.1918 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) 169.9214 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 55.7782 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -18.8099 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 102.7913 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -142.8468 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -167.4924 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -45.8911 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 68.4707 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 48.8445 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) 170.4458 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -75.1924 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -3.2889 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) -143.2925 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 138.167 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) -1.8367 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -1.369 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 178.6214 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 120.4459 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -59.5637 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -125.2738 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 54.7166 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 19.8598 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -101.7034 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 143.4969 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.4846 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9522 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -37.8475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059404 -2.811478 -0.667751 2 6 0 1.352233 2.006139 -0.665946 3 6 0 0.793850 0.902672 -1.519189 4 6 0 0.165037 -0.267282 -0.766654 5 6 0 0.165037 -0.267282 0.766654 6 6 0 0.279767 -1.605052 -1.501660 7 6 0 0.793850 0.902672 1.519189 8 6 0 1.352233 2.006139 0.665946 9 6 0 -0.059404 -2.811478 0.667751 10 6 0 0.279767 -1.605052 1.501660 11 6 0 -1.117390 -0.053783 0.000000 12 17 0 -1.993582 1.505937 0.000000 13 1 0 -0.293513 -3.728407 -1.204646 14 1 0 1.779712 2.851280 -1.201885 15 1 0 0.055907 1.321400 -2.219615 16 1 0 1.603286 0.509994 -2.151122 17 1 0 1.310677 -1.713146 -1.872297 18 1 0 -0.351717 -1.579927 -2.401771 19 1 0 1.603286 0.509994 2.151122 20 1 0 0.055907 1.321400 2.219615 21 1 0 1.779712 2.851280 1.201885 22 1 0 -0.293513 -3.728407 1.204646 23 1 0 1.310677 -1.713146 1.872297 24 1 0 -0.351717 -1.579927 2.401771 25 1 0 -1.839335 -0.862853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020175 0.000000 3 C 3.904856 1.502483 0.000000 4 C 2.555991 2.566714 1.526600 0.000000 5 C 2.929304 2.937724 2.643725 1.533309 0.000000 6 C 1.505292 3.858666 2.559936 1.530695 2.635914 7 C 4.393820 2.510826 3.038378 2.643725 1.526600 8 C 5.194314 1.331892 2.510826 2.937724 2.566714 9 C 1.335501 5.194314 4.393820 2.929304 2.555991 10 C 2.505363 4.346194 3.959608 2.635914 1.530695 11 C 3.028219 3.284174 2.622133 1.509291 1.509291 12 Cl 4.777761 3.447921 3.231353 2.896842 2.896842 13 H 1.088036 5.990300 4.767409 3.518734 4.009449 14 H 5.977832 1.088225 2.206735 3.538649 4.025886 15 H 4.416136 2.136168 1.100223 2.155670 3.384320 16 H 3.999638 2.123023 1.099419 2.142305 3.344569 17 H 2.129410 3.910255 2.689665 2.150689 3.219795 18 H 2.146856 4.333174 2.873077 2.159555 3.468283 19 H 4.662913 3.199586 3.778964 3.344569 2.142305 20 H 5.042902 3.236632 3.833869 3.384320 2.155670 21 H 6.240570 2.094229 3.489017 4.025886 3.538649 22 H 2.097960 6.252408 5.481654 4.009449 3.518734 23 H 3.087928 4.503053 4.314139 3.219795 2.150689 24 H 3.320260 5.017390 4.780120 3.468283 2.159555 25 H 2.722349 4.342891 3.515492 2.227099 2.227099 6 7 8 9 10 6 C 0.000000 7 C 3.959608 0.000000 8 C 4.346194 1.502483 0.000000 9 C 2.505363 3.904856 5.020175 0.000000 10 C 3.003320 2.559936 3.858666 1.505292 0.000000 11 C 2.571667 2.622133 3.284174 3.028219 2.571667 12 Cl 4.135378 3.231353 3.447921 4.777761 4.135378 13 H 2.219347 5.481654 6.252408 2.097960 3.487317 14 H 4.711539 3.489017 2.094229 6.240570 5.423826 15 H 3.021539 3.833869 3.236632 5.042902 4.739422 16 H 2.578163 3.778964 3.199586 4.662913 4.423567 17 H 1.100832 4.314139 4.503053 3.087928 3.529596 18 H 1.099819 4.780120 5.017390 3.320260 3.954260 19 H 4.423567 1.099419 2.123023 3.999638 2.578163 20 H 4.739422 1.100223 2.136168 4.416136 3.021539 21 H 5.423826 2.206735 1.088225 5.977832 4.711539 22 H 3.487317 4.767409 5.990300 1.088036 2.219347 23 H 3.529596 2.689665 3.910255 2.129410 1.100832 24 H 3.954260 2.873077 4.333174 2.146856 1.099819 25 H 2.701192 3.515492 4.342891 2.722349 2.701192 11 12 13 14 15 11 C 0.000000 12 Cl 1.788976 0.000000 13 H 3.953835 5.633805 0.000000 14 H 4.275175 4.182370 6.898591 0.000000 15 H 2.862594 3.026739 5.162636 2.519487 0.000000 16 H 3.513866 4.307747 4.738956 2.532548 1.748558 17 H 3.486330 4.978566 2.660913 4.637180 3.302052 18 H 2.946841 4.241082 2.460175 5.061454 2.935479 19 H 3.513866 4.307747 5.729142 4.093336 4.707027 20 H 2.862594 3.026739 6.111318 4.125373 4.439230 21 H 4.275175 4.182370 7.306294 2.403770 4.125373 22 H 3.953835 5.633805 2.409292 7.306294 6.111318 23 H 3.486330 4.978566 4.012765 5.523095 5.246586 24 H 2.946841 4.241082 4.198285 6.096304 5.471842 25 H 1.084343 2.373806 3.471619 5.323234 3.645490 16 17 18 19 20 16 H 0.000000 17 H 2.259583 0.000000 18 H 2.872740 1.749755 0.000000 19 H 4.302244 4.606070 5.377606 0.000000 20 H 4.707027 5.246586 5.471842 1.748558 0.000000 21 H 4.093336 5.523095 6.096304 2.532548 2.519487 22 H 5.729142 4.012765 4.198285 4.738956 5.162636 23 H 4.606070 3.744595 4.587915 2.259583 3.302052 24 H 5.377606 4.587915 4.803542 2.872740 2.935479 25 H 4.285287 3.761791 2.914739 4.285287 3.645490 21 22 23 24 25 21 H 0.000000 22 H 6.898591 0.000000 23 H 4.637180 2.660913 0.000000 24 H 5.061454 2.460175 1.749755 0.000000 25 H 5.323234 3.471619 3.761791 2.914739 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039999 2.794985 0.667751 2 6 0 1.407241 -2.012056 0.665946 3 6 0 0.840710 -0.912751 1.519189 4 6 0 0.203258 0.252519 0.766654 5 6 0 0.203258 0.252519 -0.766654 6 6 0 0.308088 1.591102 1.501660 7 6 0 0.840710 -0.912751 -1.519189 8 6 0 1.407241 -2.012056 -0.665946 9 6 0 -0.039999 2.794985 -0.667751 10 6 0 0.308088 1.591102 -1.501660 11 6 0 -1.077554 0.029538 0.000000 12 17 0 -1.942182 -1.536621 0.000000 13 1 0 -0.280886 3.710157 1.204646 14 1 0 1.840962 -2.854012 1.201885 15 1 0 0.105885 -1.336927 2.219615 16 1 0 1.647219 -0.514095 2.151122 17 1 0 1.338170 1.706820 1.872297 18 1 0 -0.323193 1.561305 2.401771 19 1 0 1.647219 -0.514095 -2.151122 20 1 0 0.105885 -1.336927 -2.219615 21 1 0 1.840962 -2.854012 -1.201885 22 1 0 -0.280886 3.710157 -1.204646 23 1 0 1.338170 1.706820 -1.872297 24 1 0 -0.323193 1.561305 -2.401771 25 1 0 -1.805465 0.833245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011526 0.7234221 0.6812482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03794 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17235 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26769 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49321 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90515 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93196 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13615 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69339 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844529 -0.000113 0.003587 -0.033527 -0.012677 0.372701 2 C -0.000113 4.807938 0.368307 -0.033681 -0.008464 0.002619 3 C 0.003587 0.368307 4.957596 0.375595 -0.031126 -0.031511 4 C -0.033527 -0.033681 0.375595 5.028153 0.343300 0.376093 5 C -0.012677 -0.008464 -0.031126 0.343300 5.028153 -0.031041 6 C 0.372701 0.002619 -0.031511 0.376093 -0.031041 4.944712 7 C 0.000491 -0.039561 -0.031270 -0.031126 0.375595 0.002357 8 C -0.000014 0.706333 -0.039561 -0.008464 -0.033681 0.000336 9 C 0.691454 -0.000014 0.000491 -0.012677 -0.033527 -0.046134 10 C -0.046134 0.000336 0.002357 -0.031041 0.376093 -0.025942 11 C -0.005429 -0.001958 -0.028570 0.176045 0.176045 -0.030966 12 Cl 0.000098 -0.001722 -0.004230 -0.044418 -0.044418 0.002103 13 H 0.371015 0.000001 -0.000125 0.003883 0.000050 -0.047781 14 H 0.000002 0.369657 -0.051157 0.004259 0.000096 -0.000106 15 H -0.000122 -0.033707 0.364178 -0.029278 0.003930 -0.000508 16 H 0.000309 -0.033912 0.372462 -0.042286 -0.000403 -0.007780 17 H -0.035260 0.000151 -0.009549 -0.033872 -0.003307 0.369772 18 H -0.032689 -0.000025 -0.000768 -0.035064 0.005312 0.366386 19 H -0.000007 -0.000331 0.000879 -0.000403 -0.042286 0.000044 20 H -0.000010 -0.000349 0.000617 0.003930 -0.029278 -0.000145 21 H 0.000000 -0.036715 0.006549 0.000096 0.004259 0.000000 22 H -0.038210 0.000000 0.000003 0.000050 0.003883 0.006119 23 H -0.004173 0.000021 0.000135 -0.003307 -0.033872 0.001556 24 H 0.002815 -0.000009 -0.000116 0.005312 -0.035064 0.000292 25 H 0.007280 -0.000137 0.001577 -0.030059 -0.030059 -0.008238 7 8 9 10 11 12 1 C 0.000491 -0.000014 0.691454 -0.046134 -0.005429 0.000098 2 C -0.039561 0.706333 -0.000014 0.000336 -0.001958 -0.001722 3 C -0.031270 -0.039561 0.000491 0.002357 -0.028570 -0.004230 4 C -0.031126 -0.008464 -0.012677 -0.031041 0.176045 -0.044418 5 C 0.375595 -0.033681 -0.033527 0.376093 0.176045 -0.044418 6 C 0.002357 0.000336 -0.046134 -0.025942 -0.030966 0.002103 7 C 4.957596 0.368307 0.003587 -0.031511 -0.028570 -0.004230 8 C 0.368307 4.807938 -0.000113 0.002619 -0.001958 -0.001722 9 C 0.003587 -0.000113 4.844529 0.372701 -0.005429 0.000098 10 C -0.031511 0.002619 0.372701 4.944712 -0.030966 0.002103 11 C -0.028570 -0.001958 -0.005429 -0.030966 5.404562 0.237613 12 Cl -0.004230 -0.001722 0.000098 0.002103 0.237613 16.953250 13 H 0.000003 0.000000 -0.038210 0.006119 0.000166 0.000004 14 H 0.006549 -0.036715 0.000000 0.000000 -0.000041 0.000061 15 H 0.000617 -0.000349 -0.000010 -0.000145 -0.013597 0.006543 16 H 0.000879 -0.000331 -0.000007 0.000044 0.005746 0.000152 17 H 0.000135 0.000021 -0.004173 0.001556 0.006366 -0.000118 18 H -0.000116 -0.000009 0.002815 0.000292 -0.009403 0.000343 19 H 0.372462 -0.033912 0.000309 -0.007780 0.005746 0.000152 20 H 0.364178 -0.033707 -0.000122 -0.000508 -0.013597 0.006543 21 H -0.051157 0.369657 0.000002 -0.000106 -0.000041 0.000061 22 H -0.000125 0.000001 0.371015 -0.047781 0.000166 0.000004 23 H -0.009549 0.000151 -0.035260 0.369772 0.006366 -0.000118 24 H -0.000768 -0.000025 -0.032689 0.366386 -0.009403 0.000343 25 H 0.001577 -0.000137 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.371015 0.000002 -0.000122 0.000309 -0.035260 -0.032689 2 C 0.000001 0.369657 -0.033707 -0.033912 0.000151 -0.000025 3 C -0.000125 -0.051157 0.364178 0.372462 -0.009549 -0.000768 4 C 0.003883 0.004259 -0.029278 -0.042286 -0.033872 -0.035064 5 C 0.000050 0.000096 0.003930 -0.000403 -0.003307 0.005312 6 C -0.047781 -0.000106 -0.000508 -0.007780 0.369772 0.366386 7 C 0.000003 0.006549 0.000617 0.000879 0.000135 -0.000116 8 C 0.000000 -0.036715 -0.000349 -0.000331 0.000021 -0.000009 9 C -0.038210 0.000000 -0.000010 -0.000007 -0.004173 0.002815 10 C 0.006119 0.000000 -0.000145 0.000044 0.001556 0.000292 11 C 0.000166 -0.000041 -0.013597 0.005746 0.006366 -0.009403 12 Cl 0.000004 0.000061 0.006543 0.000152 -0.000118 0.000343 13 H 0.635653 0.000000 0.000004 -0.000006 0.001523 -0.004324 14 H 0.000000 0.642882 -0.001278 -0.001253 -0.000016 0.000004 15 H 0.000004 -0.001278 0.621375 -0.041544 -0.000261 0.001926 16 H -0.000006 -0.001253 -0.041544 0.636203 0.007771 -0.000557 17 H 0.001523 -0.000016 -0.000261 0.007771 0.626788 -0.042121 18 H -0.004324 0.000004 0.001926 -0.000557 -0.042121 0.639003 19 H 0.000000 -0.000163 -0.000030 0.000059 -0.000014 -0.000001 20 H 0.000000 -0.000144 0.000119 -0.000030 0.000000 0.000005 21 H 0.000000 -0.010687 -0.000144 -0.000163 0.000000 0.000000 22 H -0.010178 0.000000 0.000000 0.000000 -0.000166 -0.000153 23 H -0.000166 0.000000 0.000000 -0.000014 0.000210 -0.000047 24 H -0.000153 0.000000 0.000005 -0.000001 -0.000047 0.000042 25 H -0.000201 0.000004 0.000393 -0.000072 0.000298 0.001139 19 20 21 22 23 24 1 C -0.000007 -0.000010 0.000000 -0.038210 -0.004173 0.002815 2 C -0.000331 -0.000349 -0.036715 0.000000 0.000021 -0.000009 3 C 0.000879 0.000617 0.006549 0.000003 0.000135 -0.000116 4 C -0.000403 0.003930 0.000096 0.000050 -0.003307 0.005312 5 C -0.042286 -0.029278 0.004259 0.003883 -0.033872 -0.035064 6 C 0.000044 -0.000145 0.000000 0.006119 0.001556 0.000292 7 C 0.372462 0.364178 -0.051157 -0.000125 -0.009549 -0.000768 8 C -0.033912 -0.033707 0.369657 0.000001 0.000151 -0.000025 9 C 0.000309 -0.000122 0.000002 0.371015 -0.035260 -0.032689 10 C -0.007780 -0.000508 -0.000106 -0.047781 0.369772 0.366386 11 C 0.005746 -0.013597 -0.000041 0.000166 0.006366 -0.009403 12 Cl 0.000152 0.006543 0.000061 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 -0.010178 -0.000166 -0.000153 14 H -0.000163 -0.000144 -0.010687 0.000000 0.000000 0.000000 15 H -0.000030 0.000119 -0.000144 0.000000 0.000000 0.000005 16 H 0.000059 -0.000030 -0.000163 0.000000 -0.000014 -0.000001 17 H -0.000014 0.000000 0.000000 -0.000166 0.000210 -0.000047 18 H -0.000001 0.000005 0.000000 -0.000153 -0.000047 0.000042 19 H 0.636203 -0.041544 -0.001253 -0.000006 0.007771 -0.000557 20 H -0.041544 0.621375 -0.001278 0.000004 -0.000261 0.001926 21 H -0.001253 -0.001278 0.642882 0.000000 -0.000016 0.000004 22 H -0.000006 0.000004 0.000000 0.635653 0.001523 -0.004324 23 H 0.007771 -0.000261 -0.000016 0.001523 0.626788 -0.042121 24 H -0.000557 0.001926 0.000004 -0.004324 -0.042121 0.639003 25 H -0.000072 0.000393 0.000004 -0.000201 0.000298 0.001139 25 1 C 0.007280 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C -0.008238 7 C 0.001577 8 C -0.000137 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H -0.000201 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H 0.000298 18 H 0.001139 19 H -0.000072 20 H 0.000393 21 H 0.000004 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.085916 2 C -0.064666 3 C -0.226350 4 C 0.052486 5 C 0.052486 6 C -0.214939 7 C -0.226350 8 C -0.064666 9 C -0.085916 10 C -0.214939 11 C -0.227970 12 Cl -0.062330 13 H 0.082723 14 H 0.078046 15 H 0.121884 16 H 0.104731 17 H 0.114310 18 H 0.108008 19 H 0.104731 20 H 0.121884 21 H 0.078046 22 H 0.082723 23 H 0.114310 24 H 0.108008 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003194 2 C 0.013380 3 C 0.000265 4 C 0.052486 5 C 0.052486 6 C 0.007379 7 C 0.000265 8 C 0.013380 9 C -0.003194 10 C 0.007379 11 C -0.078303 12 Cl -0.062330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4852 Y= 1.6370 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7692 YY= -77.3717 ZZ= -73.6259 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1803 YY= 0.2172 ZZ= 3.9630 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7463 YYY= -1.5754 ZZZ= 0.0000 XYY= -0.0476 XXY= 0.0180 XXZ= 0.0000 XZZ= 1.5001 YZZ= -0.2499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.2039 YYYY= -1408.1589 ZZZZ= -633.7471 XXXY= 10.4320 XXXZ= 0.0000 YYYX= -13.9737 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -353.5593 XXZZ= -212.2982 YYZZ= -328.6881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7781 N-N= 8.087116097214D+02 E-N=-3.698873522628D+03 KE= 8.815270256057D+02 Symmetry A' KE= 6.481845584150D+02 Symmetry A" KE= 2.333424671908D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\07-M ar-2013\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity\\[No Title]\\ 0,1\C,-0.0594037072,-2.811478037,-0.6677506141\C,1.3522325314,2.006139 0225,-0.6659460497\C,0.793850271,0.9026720355,-1.5191891205\C,0.165036 6857,-0.2672820952,-0.7666543557\C,0.1650366857,-0.2672820952,0.766654 3558\C,0.2797670659,-1.6050524155,-1.5016600675\C,0.793850271,0.902672 0355,1.5191891206\C,1.3522325314,2.0061390225,0.6659460497\C,-0.059403 7072,-2.811478037,0.6677506142\C,0.2797670659,-1.6050524155,1.50166006 75\C,-1.1173901876,-0.0537825518,0.\Cl,-1.9935815576,1.5059365695,0.\H ,-0.293512871,-3.7284069225,-1.2046461977\H,1.779712194,2.8512803195,- 1.2018849306\H,0.0559067845,1.3214002049,-2.2196148061\H,1.603286489,0 .5099941778,-2.1511221808\H,1.310676998,-1.7131461222,-1.8722973952\H, -0.3517168877,-1.5799267218,-2.4017707838\H,1.603286489,0.5099941778,2 .1511221808\H,0.0559067845,1.3214002049,2.2196148061\H,1.779712194,2.8 512803195,1.2018849307\H,-0.293512871,-3.7284069225,1.2046461978\H,1.3 10676998,-1.7131461222,1.8722973952\H,-0.3517168877,-1.5799267218,2.40 17707838\H,-1.8393352203,-0.862853224,0.\\Version=EM64L-G09RevC.01\Sta te=1-A'\HF=-887.1533742\RMSD=8.407e-09\RMSF=1.316e-05\Dipole=0.5890828 ,-0.6396925,0.\Quadrupole=-3.1491721,0.2027456,2.9464265,2.7747464,0., 0.\PG=CS [SG(C1H1Cl1),X(C10H12)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 1 hours 15 minutes 45.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 17:30:17 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0594037072,-2.811478037,-0.6677506141 C,0,1.3522325314,2.0061390225,-0.6659460497 C,0,0.793850271,0.9026720355,-1.5191891205 C,0,0.1650366857,-0.2672820952,-0.7666543557 C,0,0.1650366857,-0.2672820952,0.7666543558 C,0,0.2797670659,-1.6050524155,-1.5016600675 C,0,0.793850271,0.9026720355,1.5191891206 C,0,1.3522325314,2.0061390225,0.6659460497 C,0,-0.0594037072,-2.811478037,0.6677506142 C,0,0.2797670659,-1.6050524155,1.5016600675 C,0,-1.1173901876,-0.0537825518,0. Cl,0,-1.9935815576,1.5059365695,0. H,0,-0.293512871,-3.7284069225,-1.2046461977 H,0,1.779712194,2.8512803195,-1.2018849306 H,0,0.0559067845,1.3214002049,-2.2196148061 H,0,1.603286489,0.5099941778,-2.1511221808 H,0,1.310676998,-1.7131461222,-1.8722973952 H,0,-0.3517168877,-1.5799267218,-2.4017707838 H,0,1.603286489,0.5099941778,2.1511221808 H,0,0.0559067845,1.3214002049,2.2196148061 H,0,1.779712194,2.8512803195,1.2018849307 H,0,-0.293512871,-3.7284069225,1.2046461978 H,0,1.310676998,-1.7131461222,1.8722973952 H,0,-0.3517168877,-1.5799267218,2.4017707838 H,0,-1.8393352203,-0.862853224,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3355 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5025 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3319 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0882 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5266 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5307 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5266 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.5307 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5093 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5025 calculate D2E/DX2 analytically ! ! R19 R(7,19) 1.0994 calculate D2E/DX2 analytically ! ! R20 R(7,20) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.0882 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5053 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.088 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.1008 calculate D2E/DX2 analytically ! ! R25 R(10,24) 1.0998 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.789 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 123.6408 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 116.7778 calculate D2E/DX2 analytically ! ! A3 A(9,1,13) 119.5678 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 124.6031 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 115.8925 calculate D2E/DX2 analytically ! ! A6 A(8,2,14) 119.5043 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.8484 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 109.3468 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.3677 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 109.2215 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.2326 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.297 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5345 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.7164 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 119.4706 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 118.697 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 115.5453 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 119.5345 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 118.697 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7164 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 119.4706 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 115.5453 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 114.6796 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.5922 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 110.0188 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 108.5226 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 109.2678 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.3309 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 115.8484 calculate D2E/DX2 analytically ! ! A30 A(5,7,19) 108.2326 calculate D2E/DX2 analytically ! ! A31 A(5,7,20) 109.2215 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.3677 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 109.3468 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.297 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 124.6031 calculate D2E/DX2 analytically ! ! A36 A(2,8,21) 119.5043 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 115.8925 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 123.6408 calculate D2E/DX2 analytically ! ! A39 A(1,9,22) 119.5678 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 116.7778 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 114.6796 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.5226 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2678 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.5922 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 110.0188 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.3309 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.6485 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3979 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6485 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3979 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9314 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -19.8598 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,17) 101.7034 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,18) -143.4969 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,4) 161.4846 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,17) -76.9522 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,18) 37.8475 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,22) -178.6201 calculate D2E/DX2 analytically ! ! D9 D(13,1,9,10) 178.6201 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 1.369 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 125.2738 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,16) -120.4459 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -178.6214 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) -54.7166 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 59.5637 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,21) -179.9901 calculate D2E/DX2 analytically ! ! D19 D(14,2,8,7) 179.9901 calculate D2E/DX2 analytically ! ! D20 D(14,2,8,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -1.2951 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -149.6922 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 68.1918 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,5) -125.2651 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 86.3379 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,11) -55.7782 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 120.5917 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,6) -27.8053 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -169.9214 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8415 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8415 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 167.4924 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,17) 45.8911 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,18) -68.4707 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 18.8099 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,17) -102.7913 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,18) 142.8468 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -48.8445 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,17) -170.4458 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,18) 75.1924 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) 3.2889 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,25) 143.2925 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -138.167 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,25) 1.8367 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 1.2951 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,19) -120.5917 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,20) 125.2651 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 149.6922 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,19) 27.8053 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,20) -86.3379 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -68.1918 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,19) 169.9214 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,20) 55.7782 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -18.8099 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) 102.7913 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,24) -142.8468 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -167.4924 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,23) -45.8911 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,24) 68.4707 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 48.8445 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,23) 170.4458 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,24) -75.1924 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -3.2889 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,25) -143.2925 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 138.167 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,25) -1.8367 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -1.369 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,21) 178.6214 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,2) 120.4459 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -59.5637 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,2) -125.2738 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 54.7166 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 19.8598 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,23) -101.7034 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,24) 143.4969 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -161.4846 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 76.9522 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -37.8475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059404 -2.811478 -0.667751 2 6 0 1.352233 2.006139 -0.665946 3 6 0 0.793850 0.902672 -1.519189 4 6 0 0.165037 -0.267282 -0.766654 5 6 0 0.165037 -0.267282 0.766654 6 6 0 0.279767 -1.605052 -1.501660 7 6 0 0.793850 0.902672 1.519189 8 6 0 1.352233 2.006139 0.665946 9 6 0 -0.059404 -2.811478 0.667751 10 6 0 0.279767 -1.605052 1.501660 11 6 0 -1.117390 -0.053783 0.000000 12 17 0 -1.993582 1.505937 0.000000 13 1 0 -0.293513 -3.728407 -1.204646 14 1 0 1.779712 2.851280 -1.201885 15 1 0 0.055907 1.321400 -2.219615 16 1 0 1.603286 0.509994 -2.151122 17 1 0 1.310677 -1.713146 -1.872297 18 1 0 -0.351717 -1.579927 -2.401771 19 1 0 1.603286 0.509994 2.151122 20 1 0 0.055907 1.321400 2.219615 21 1 0 1.779712 2.851280 1.201885 22 1 0 -0.293513 -3.728407 1.204646 23 1 0 1.310677 -1.713146 1.872297 24 1 0 -0.351717 -1.579927 2.401771 25 1 0 -1.839335 -0.862853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020175 0.000000 3 C 3.904856 1.502483 0.000000 4 C 2.555991 2.566714 1.526600 0.000000 5 C 2.929304 2.937724 2.643725 1.533309 0.000000 6 C 1.505292 3.858666 2.559936 1.530695 2.635914 7 C 4.393820 2.510826 3.038378 2.643725 1.526600 8 C 5.194314 1.331892 2.510826 2.937724 2.566714 9 C 1.335501 5.194314 4.393820 2.929304 2.555991 10 C 2.505363 4.346194 3.959608 2.635914 1.530695 11 C 3.028219 3.284174 2.622133 1.509291 1.509291 12 Cl 4.777761 3.447921 3.231353 2.896842 2.896842 13 H 1.088036 5.990300 4.767409 3.518734 4.009449 14 H 5.977832 1.088225 2.206735 3.538649 4.025886 15 H 4.416136 2.136168 1.100223 2.155670 3.384320 16 H 3.999638 2.123023 1.099419 2.142305 3.344569 17 H 2.129410 3.910255 2.689665 2.150689 3.219795 18 H 2.146856 4.333174 2.873077 2.159555 3.468283 19 H 4.662913 3.199586 3.778964 3.344569 2.142305 20 H 5.042902 3.236632 3.833869 3.384320 2.155670 21 H 6.240570 2.094229 3.489017 4.025886 3.538649 22 H 2.097960 6.252408 5.481654 4.009449 3.518734 23 H 3.087928 4.503053 4.314139 3.219795 2.150689 24 H 3.320260 5.017390 4.780120 3.468283 2.159555 25 H 2.722349 4.342891 3.515492 2.227099 2.227099 6 7 8 9 10 6 C 0.000000 7 C 3.959608 0.000000 8 C 4.346194 1.502483 0.000000 9 C 2.505363 3.904856 5.020175 0.000000 10 C 3.003320 2.559936 3.858666 1.505292 0.000000 11 C 2.571667 2.622133 3.284174 3.028219 2.571667 12 Cl 4.135378 3.231353 3.447921 4.777761 4.135378 13 H 2.219347 5.481654 6.252408 2.097960 3.487317 14 H 4.711539 3.489017 2.094229 6.240570 5.423826 15 H 3.021539 3.833869 3.236632 5.042902 4.739422 16 H 2.578163 3.778964 3.199586 4.662913 4.423567 17 H 1.100832 4.314139 4.503053 3.087928 3.529596 18 H 1.099819 4.780120 5.017390 3.320260 3.954260 19 H 4.423567 1.099419 2.123023 3.999638 2.578163 20 H 4.739422 1.100223 2.136168 4.416136 3.021539 21 H 5.423826 2.206735 1.088225 5.977832 4.711539 22 H 3.487317 4.767409 5.990300 1.088036 2.219347 23 H 3.529596 2.689665 3.910255 2.129410 1.100832 24 H 3.954260 2.873077 4.333174 2.146856 1.099819 25 H 2.701192 3.515492 4.342891 2.722349 2.701192 11 12 13 14 15 11 C 0.000000 12 Cl 1.788976 0.000000 13 H 3.953835 5.633805 0.000000 14 H 4.275175 4.182370 6.898591 0.000000 15 H 2.862594 3.026739 5.162636 2.519487 0.000000 16 H 3.513866 4.307747 4.738956 2.532548 1.748558 17 H 3.486330 4.978566 2.660913 4.637180 3.302052 18 H 2.946841 4.241082 2.460175 5.061454 2.935479 19 H 3.513866 4.307747 5.729142 4.093336 4.707027 20 H 2.862594 3.026739 6.111318 4.125373 4.439230 21 H 4.275175 4.182370 7.306294 2.403770 4.125373 22 H 3.953835 5.633805 2.409292 7.306294 6.111318 23 H 3.486330 4.978566 4.012765 5.523095 5.246586 24 H 2.946841 4.241082 4.198285 6.096304 5.471842 25 H 1.084343 2.373806 3.471619 5.323234 3.645490 16 17 18 19 20 16 H 0.000000 17 H 2.259583 0.000000 18 H 2.872740 1.749755 0.000000 19 H 4.302244 4.606070 5.377606 0.000000 20 H 4.707027 5.246586 5.471842 1.748558 0.000000 21 H 4.093336 5.523095 6.096304 2.532548 2.519487 22 H 5.729142 4.012765 4.198285 4.738956 5.162636 23 H 4.606070 3.744595 4.587915 2.259583 3.302052 24 H 5.377606 4.587915 4.803542 2.872740 2.935479 25 H 4.285287 3.761791 2.914739 4.285287 3.645490 21 22 23 24 25 21 H 0.000000 22 H 6.898591 0.000000 23 H 4.637180 2.660913 0.000000 24 H 5.061454 2.460175 1.749755 0.000000 25 H 5.323234 3.471619 3.761791 2.914739 0.000000 Stoichiometry C11H13Cl Framework group CS[SG(CHCl),X(C10H12)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039999 2.794985 0.667751 2 6 0 1.407241 -2.012056 0.665946 3 6 0 0.840710 -0.912751 1.519189 4 6 0 0.203258 0.252519 0.766654 5 6 0 0.203258 0.252519 -0.766654 6 6 0 0.308088 1.591102 1.501660 7 6 0 0.840710 -0.912751 -1.519189 8 6 0 1.407241 -2.012056 -0.665946 9 6 0 -0.039999 2.794985 -0.667751 10 6 0 0.308088 1.591102 -1.501660 11 6 0 -1.077554 0.029538 0.000000 12 17 0 -1.942182 -1.536621 0.000000 13 1 0 -0.280886 3.710157 1.204646 14 1 0 1.840962 -2.854012 1.201885 15 1 0 0.105885 -1.336927 2.219615 16 1 0 1.647219 -0.514095 2.151122 17 1 0 1.338170 1.706820 1.872297 18 1 0 -0.323193 1.561305 2.401771 19 1 0 1.647219 -0.514095 -2.151122 20 1 0 0.105885 -1.336927 -2.219615 21 1 0 1.840962 -2.854012 -1.201885 22 1 0 -0.280886 3.710157 -1.204646 23 1 0 1.338170 1.706820 -1.872297 24 1 0 -0.323193 1.561305 -2.401771 25 1 0 -1.805465 0.833245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011526 0.7234221 0.6812482 Standard basis: 6-31G(d,p) (6D, 7F) There are 134 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7116097214 Hartrees. NAtoms= 25 NActive= 25 NUniq= 14 SFac= 3.19D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 134 115 NBsUse= 249 1.00D-06 NBFU= 134 115 Initial guess read from the checkpoint file: chk.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 (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") 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. Keep R1 ints in memory in canonical form, NReq=492628714. SCF Done: E(RB3LYP) = -887.153374235 A.U. after 1 cycles Convg = 0.3826D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=485226062. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4. 45 vectors produced by pass 0 Test12= 2.14D-14 2.22D-09 XBig12= 1.30D+02 5.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.14D-14 2.22D-09 XBig12= 3.24D+01 1.20D+00. 45 vectors produced by pass 2 Test12= 2.14D-14 2.22D-09 XBig12= 8.84D-01 1.03D-01. 45 vectors produced by pass 3 Test12= 2.14D-14 2.22D-09 XBig12= 1.40D-02 1.59D-02. 45 vectors produced by pass 4 Test12= 2.14D-14 2.22D-09 XBig12= 5.42D-05 9.30D-04. 45 vectors produced by pass 5 Test12= 2.14D-14 2.22D-09 XBig12= 1.31D-07 4.25D-05. 18 vectors produced by pass 6 Test12= 2.14D-14 2.22D-09 XBig12= 1.71D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 2.14D-14 2.22D-09 XBig12= 2.12D-13 4.24D-08. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20805 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03794 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17235 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26770 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49321 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90515 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93196 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09619 1.11015 1.11419 1.13615 Alpha virt. eigenvalues -- 1.18348 1.19838 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69339 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844528 -0.000113 0.003587 -0.033527 -0.012677 0.372701 2 C -0.000113 4.807938 0.368307 -0.033681 -0.008464 0.002619 3 C 0.003587 0.368307 4.957596 0.375595 -0.031126 -0.031511 4 C -0.033527 -0.033681 0.375595 5.028152 0.343300 0.376093 5 C -0.012677 -0.008464 -0.031126 0.343300 5.028152 -0.031041 6 C 0.372701 0.002619 -0.031511 0.376093 -0.031041 4.944712 7 C 0.000491 -0.039561 -0.031270 -0.031126 0.375595 0.002357 8 C -0.000014 0.706333 -0.039561 -0.008464 -0.033681 0.000336 9 C 0.691454 -0.000014 0.000491 -0.012677 -0.033527 -0.046134 10 C -0.046134 0.000336 0.002357 -0.031041 0.376093 -0.025942 11 C -0.005429 -0.001958 -0.028570 0.176045 0.176045 -0.030966 12 Cl 0.000098 -0.001722 -0.004230 -0.044418 -0.044418 0.002103 13 H 0.371015 0.000001 -0.000125 0.003883 0.000050 -0.047781 14 H 0.000002 0.369657 -0.051157 0.004259 0.000096 -0.000106 15 H -0.000122 -0.033707 0.364178 -0.029278 0.003930 -0.000508 16 H 0.000309 -0.033912 0.372462 -0.042286 -0.000403 -0.007780 17 H -0.035260 0.000151 -0.009549 -0.033872 -0.003307 0.369772 18 H -0.032689 -0.000025 -0.000768 -0.035064 0.005312 0.366386 19 H -0.000007 -0.000331 0.000879 -0.000403 -0.042286 0.000044 20 H -0.000010 -0.000349 0.000617 0.003930 -0.029278 -0.000145 21 H 0.000000 -0.036715 0.006549 0.000096 0.004259 0.000000 22 H -0.038210 0.000000 0.000003 0.000050 0.003883 0.006119 23 H -0.004173 0.000021 0.000135 -0.003307 -0.033872 0.001556 24 H 0.002815 -0.000009 -0.000116 0.005312 -0.035064 0.000292 25 H 0.007280 -0.000137 0.001577 -0.030059 -0.030059 -0.008238 7 8 9 10 11 12 1 C 0.000491 -0.000014 0.691454 -0.046134 -0.005429 0.000098 2 C -0.039561 0.706333 -0.000014 0.000336 -0.001958 -0.001722 3 C -0.031270 -0.039561 0.000491 0.002357 -0.028570 -0.004230 4 C -0.031126 -0.008464 -0.012677 -0.031041 0.176045 -0.044418 5 C 0.375595 -0.033681 -0.033527 0.376093 0.176045 -0.044418 6 C 0.002357 0.000336 -0.046134 -0.025942 -0.030966 0.002103 7 C 4.957596 0.368307 0.003587 -0.031511 -0.028570 -0.004230 8 C 0.368307 4.807938 -0.000113 0.002619 -0.001958 -0.001722 9 C 0.003587 -0.000113 4.844528 0.372701 -0.005429 0.000098 10 C -0.031511 0.002619 0.372701 4.944712 -0.030966 0.002103 11 C -0.028570 -0.001958 -0.005429 -0.030966 5.404562 0.237613 12 Cl -0.004230 -0.001722 0.000098 0.002103 0.237613 16.953251 13 H 0.000003 0.000000 -0.038210 0.006119 0.000166 0.000004 14 H 0.006549 -0.036715 0.000000 0.000000 -0.000041 0.000061 15 H 0.000617 -0.000349 -0.000010 -0.000145 -0.013597 0.006543 16 H 0.000879 -0.000331 -0.000007 0.000044 0.005746 0.000152 17 H 0.000135 0.000021 -0.004173 0.001556 0.006366 -0.000118 18 H -0.000116 -0.000009 0.002815 0.000292 -0.009403 0.000343 19 H 0.372462 -0.033912 0.000309 -0.007780 0.005746 0.000152 20 H 0.364178 -0.033707 -0.000122 -0.000508 -0.013597 0.006543 21 H -0.051157 0.369657 0.000002 -0.000106 -0.000041 0.000061 22 H -0.000125 0.000001 0.371015 -0.047781 0.000166 0.000004 23 H -0.009549 0.000151 -0.035260 0.369772 0.006366 -0.000118 24 H -0.000768 -0.000025 -0.032689 0.366386 -0.009403 0.000343 25 H 0.001577 -0.000137 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.371015 0.000002 -0.000122 0.000309 -0.035260 -0.032689 2 C 0.000001 0.369657 -0.033707 -0.033912 0.000151 -0.000025 3 C -0.000125 -0.051157 0.364178 0.372462 -0.009549 -0.000768 4 C 0.003883 0.004259 -0.029278 -0.042286 -0.033872 -0.035064 5 C 0.000050 0.000096 0.003930 -0.000403 -0.003307 0.005312 6 C -0.047781 -0.000106 -0.000508 -0.007780 0.369772 0.366386 7 C 0.000003 0.006549 0.000617 0.000879 0.000135 -0.000116 8 C 0.000000 -0.036715 -0.000349 -0.000331 0.000021 -0.000009 9 C -0.038210 0.000000 -0.000010 -0.000007 -0.004173 0.002815 10 C 0.006119 0.000000 -0.000145 0.000044 0.001556 0.000292 11 C 0.000166 -0.000041 -0.013597 0.005746 0.006366 -0.009403 12 Cl 0.000004 0.000061 0.006543 0.000152 -0.000118 0.000343 13 H 0.635653 0.000000 0.000004 -0.000006 0.001523 -0.004324 14 H 0.000000 0.642882 -0.001278 -0.001253 -0.000016 0.000004 15 H 0.000004 -0.001278 0.621375 -0.041544 -0.000261 0.001926 16 H -0.000006 -0.001253 -0.041544 0.636203 0.007771 -0.000557 17 H 0.001523 -0.000016 -0.000261 0.007771 0.626788 -0.042121 18 H -0.004324 0.000004 0.001926 -0.000557 -0.042121 0.639003 19 H 0.000000 -0.000163 -0.000030 0.000059 -0.000014 -0.000001 20 H 0.000000 -0.000144 0.000119 -0.000030 0.000000 0.000005 21 H 0.000000 -0.010687 -0.000144 -0.000163 0.000000 0.000000 22 H -0.010178 0.000000 0.000000 0.000000 -0.000166 -0.000153 23 H -0.000166 0.000000 0.000000 -0.000014 0.000210 -0.000047 24 H -0.000153 0.000000 0.000005 -0.000001 -0.000047 0.000042 25 H -0.000201 0.000004 0.000393 -0.000072 0.000298 0.001139 19 20 21 22 23 24 1 C -0.000007 -0.000010 0.000000 -0.038210 -0.004173 0.002815 2 C -0.000331 -0.000349 -0.036715 0.000000 0.000021 -0.000009 3 C 0.000879 0.000617 0.006549 0.000003 0.000135 -0.000116 4 C -0.000403 0.003930 0.000096 0.000050 -0.003307 0.005312 5 C -0.042286 -0.029278 0.004259 0.003883 -0.033872 -0.035064 6 C 0.000044 -0.000145 0.000000 0.006119 0.001556 0.000292 7 C 0.372462 0.364178 -0.051157 -0.000125 -0.009549 -0.000768 8 C -0.033912 -0.033707 0.369657 0.000001 0.000151 -0.000025 9 C 0.000309 -0.000122 0.000002 0.371015 -0.035260 -0.032689 10 C -0.007780 -0.000508 -0.000106 -0.047781 0.369772 0.366386 11 C 0.005746 -0.013597 -0.000041 0.000166 0.006366 -0.009403 12 Cl 0.000152 0.006543 0.000061 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 -0.010178 -0.000166 -0.000153 14 H -0.000163 -0.000144 -0.010687 0.000000 0.000000 0.000000 15 H -0.000030 0.000119 -0.000144 0.000000 0.000000 0.000005 16 H 0.000059 -0.000030 -0.000163 0.000000 -0.000014 -0.000001 17 H -0.000014 0.000000 0.000000 -0.000166 0.000210 -0.000047 18 H -0.000001 0.000005 0.000000 -0.000153 -0.000047 0.000042 19 H 0.636203 -0.041544 -0.001253 -0.000006 0.007771 -0.000557 20 H -0.041544 0.621375 -0.001278 0.000004 -0.000261 0.001926 21 H -0.001253 -0.001278 0.642882 0.000000 -0.000016 0.000004 22 H -0.000006 0.000004 0.000000 0.635653 0.001523 -0.004324 23 H 0.007771 -0.000261 -0.000016 0.001523 0.626788 -0.042121 24 H -0.000557 0.001926 0.000004 -0.004324 -0.042121 0.639003 25 H -0.000072 0.000393 0.000004 -0.000201 0.000298 0.001139 25 1 C 0.007280 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C -0.008238 7 C 0.001577 8 C -0.000137 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H -0.000201 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H 0.000298 18 H 0.001139 19 H -0.000072 20 H 0.000393 21 H 0.000004 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.085916 2 C -0.064666 3 C -0.226350 4 C 0.052487 5 C 0.052487 6 C -0.214939 7 C -0.226350 8 C -0.064666 9 C -0.085916 10 C -0.214939 11 C -0.227970 12 Cl -0.062330 13 H 0.082723 14 H 0.078046 15 H 0.121884 16 H 0.104731 17 H 0.114310 18 H 0.108008 19 H 0.104731 20 H 0.121884 21 H 0.078046 22 H 0.082723 23 H 0.114310 24 H 0.108008 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003194 2 C 0.013380 3 C 0.000264 4 C 0.052487 5 C 0.052487 6 C 0.007378 7 C 0.000264 8 C 0.013380 9 C -0.003194 10 C 0.007378 11 C -0.078303 12 Cl -0.062330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000196 2 C 0.010983 3 C 0.108753 4 C -0.012560 5 C -0.012560 6 C 0.118906 7 C 0.108753 8 C 0.010983 9 C 0.000196 10 C 0.118906 11 C 0.274219 12 Cl -0.334610 13 H -0.010185 14 H -0.011531 15 H -0.036417 16 H -0.035552 17 H -0.047330 18 H -0.049872 19 H -0.035552 20 H -0.036417 21 H -0.011531 22 H -0.010185 23 H -0.047330 24 H -0.049872 25 H -0.010390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009990 2 C -0.000548 3 C 0.036784 4 C -0.012560 5 C -0.012560 6 C 0.021704 7 C 0.036784 8 C -0.000548 9 C -0.009990 10 C 0.021704 11 C 0.263829 12 Cl -0.334610 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2041.7471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4852 Y= 1.6370 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7693 YY= -77.3718 ZZ= -73.6259 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1803 YY= 0.2172 ZZ= 3.9630 XY= -3.7651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7463 YYY= -1.5754 ZZZ= 0.0000 XYY= -0.0476 XXY= 0.0180 XXZ= 0.0000 XZZ= 1.5001 YZZ= -0.2499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.2040 YYYY= -1408.1593 ZZZZ= -633.7473 XXXY= 10.4320 XXXZ= 0.0000 YYYX= -13.9736 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -353.5594 XXZZ= -212.2983 YYZZ= -328.6882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7781 N-N= 8.087116097214D+02 E-N=-3.698873505215D+03 KE= 8.815270221501D+02 Symmetry A' KE= 6.481845565535D+02 Symmetry A" KE= 2.333424655966D+02 Exact polarizability: 92.021 -1.770 121.932 0.000 0.000 124.145 Approx polarizability: 138.599 3.667 160.032 0.000 0.000 209.642 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 --- -5.5027 0.0017 0.0020 0.0023 7.5169 10.6349 Low frequencies --- 90.2528 125.6209 158.1279 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 90.2311 125.6134 158.1235 Red. masses -- 2.6012 2.6568 3.1849 Frc consts -- 0.0125 0.0247 0.0469 IR Inten -- 0.2025 0.3012 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.18 0.06 0.00 -0.04 0.01 0.00 2 6 0.19 0.10 0.00 -0.03 0.02 0.00 0.10 0.04 0.02 3 6 -0.09 -0.05 0.01 -0.02 0.03 0.00 0.20 0.09 0.03 4 6 -0.05 -0.03 0.00 -0.05 0.02 0.00 0.03 0.00 0.05 5 6 -0.05 -0.03 0.00 -0.05 0.02 0.00 -0.03 0.00 0.05 6 6 0.01 -0.03 0.00 -0.12 0.00 0.04 -0.06 0.02 0.03 7 6 -0.09 -0.05 -0.01 -0.02 0.03 0.00 -0.20 -0.09 0.03 8 6 0.19 0.10 0.00 -0.03 0.02 0.00 -0.10 -0.04 0.02 9 6 0.06 -0.02 0.00 0.18 0.06 0.00 0.04 -0.01 0.00 10 6 0.01 -0.03 0.00 -0.12 0.00 -0.04 0.06 -0.02 0.03 11 6 -0.05 0.02 0.00 -0.04 -0.03 0.00 0.00 0.00 0.09 12 17 -0.07 0.02 0.00 0.05 -0.09 0.00 0.00 0.00 -0.13 13 1 0.10 -0.01 0.00 0.41 0.12 -0.01 -0.07 0.01 -0.02 14 1 0.38 0.20 0.00 -0.04 0.02 0.00 0.18 0.08 0.01 15 1 -0.19 -0.21 -0.19 0.00 0.03 0.02 0.35 0.11 0.20 16 1 -0.26 -0.05 0.21 -0.01 0.04 -0.03 0.30 0.18 -0.15 17 1 0.02 -0.08 -0.01 -0.20 -0.07 0.28 -0.09 0.07 0.10 18 1 0.01 0.00 0.00 -0.33 0.04 -0.10 -0.12 0.01 -0.01 19 1 -0.26 -0.05 -0.21 -0.01 0.04 0.03 -0.30 -0.18 -0.15 20 1 -0.19 -0.21 0.19 0.00 0.03 -0.02 -0.35 -0.11 0.20 21 1 0.38 0.20 0.00 -0.04 0.02 0.00 -0.18 -0.08 0.01 22 1 0.10 -0.01 0.00 0.41 0.12 0.01 0.07 -0.01 -0.02 23 1 0.02 -0.08 0.01 -0.20 -0.07 -0.28 0.09 -0.07 0.10 24 1 0.01 0.00 0.00 -0.33 0.04 0.10 0.12 -0.01 -0.01 25 1 -0.04 0.03 0.00 -0.08 -0.07 0.00 0.00 0.00 0.17 4 5 6 A" A' A' Frequencies -- 167.7373 173.7936 263.8102 Red. masses -- 3.3554 3.7425 3.3300 Frc consts -- 0.0556 0.0666 0.1365 IR Inten -- 0.0680 1.0344 2.9547 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 0.01 -0.03 0.00 -0.06 -0.06 0.00 2 6 0.00 0.00 0.08 0.10 -0.02 0.00 0.00 -0.05 0.00 3 6 -0.01 0.00 0.06 0.18 0.03 -0.01 -0.06 -0.08 0.01 4 6 0.03 0.01 0.04 0.04 -0.03 0.00 0.08 0.00 0.01 5 6 -0.03 -0.01 0.04 0.04 -0.03 0.00 0.08 0.00 -0.01 6 6 0.22 0.02 -0.02 -0.11 -0.04 0.04 -0.12 -0.03 0.07 7 6 0.01 0.00 0.06 0.18 0.03 0.01 -0.06 -0.08 -0.01 8 6 0.00 0.00 0.08 0.10 -0.02 0.00 0.00 -0.05 0.00 9 6 -0.11 -0.01 0.01 0.01 -0.03 0.00 -0.06 -0.06 0.00 10 6 -0.22 -0.02 -0.02 -0.11 -0.04 -0.04 -0.12 -0.03 -0.07 11 6 0.00 0.00 0.06 0.05 -0.05 0.00 0.10 0.07 0.00 12 17 0.00 0.00 -0.14 -0.18 0.07 0.00 0.12 0.14 0.00 13 1 0.20 0.03 0.03 0.08 0.00 -0.01 -0.05 -0.04 -0.03 14 1 -0.01 -0.01 0.08 0.05 -0.04 0.01 0.02 -0.04 0.00 15 1 -0.05 0.01 0.03 0.30 0.07 0.14 -0.18 -0.10 -0.13 16 1 -0.03 -0.02 0.10 0.27 0.11 -0.17 -0.13 -0.16 0.15 17 1 0.31 -0.03 -0.25 -0.18 0.00 0.23 -0.22 0.06 0.32 18 1 0.41 0.09 0.11 -0.27 -0.06 -0.08 -0.34 -0.10 -0.08 19 1 0.03 0.02 0.10 0.27 0.11 0.17 -0.13 -0.16 -0.15 20 1 0.05 -0.01 0.03 0.30 0.07 -0.14 -0.18 -0.10 0.13 21 1 0.01 0.01 0.08 0.05 -0.04 -0.01 0.02 -0.04 0.00 22 1 -0.20 -0.03 0.03 0.08 0.00 0.01 -0.05 -0.04 0.03 23 1 -0.31 0.03 -0.25 -0.18 0.00 -0.23 -0.22 0.06 -0.32 24 1 -0.41 -0.09 0.11 -0.27 -0.06 0.08 -0.34 -0.10 0.08 25 1 0.00 0.00 0.06 0.12 0.01 0.00 0.13 0.10 0.00 7 8 9 A" A" A" Frequencies -- 318.5724 373.2890 395.8073 Red. masses -- 3.5866 2.1230 2.3915 Frc consts -- 0.2145 0.1743 0.2207 IR Inten -- 0.0949 0.0259 0.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.15 -0.02 -0.01 0.00 0.21 0.08 0.02 2 6 0.01 0.06 0.11 0.20 0.10 0.01 0.01 0.04 -0.02 3 6 0.01 0.14 -0.04 -0.02 -0.02 0.01 -0.01 0.03 -0.03 4 6 -0.01 0.02 -0.16 0.00 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.02 -0.16 0.00 0.01 0.00 0.01 -0.04 0.00 6 6 0.03 -0.10 -0.02 0.00 -0.01 -0.01 -0.02 0.04 0.05 7 6 -0.01 -0.14 -0.04 0.02 0.02 0.01 0.01 -0.03 -0.03 8 6 -0.01 -0.06 0.11 -0.20 -0.10 0.01 -0.01 -0.04 -0.02 9 6 0.00 0.03 0.15 0.02 0.01 0.00 -0.21 -0.08 0.02 10 6 -0.03 0.10 -0.02 0.00 0.01 -0.01 0.02 -0.04 0.05 11 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.04 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.07 0.22 -0.03 -0.02 0.00 0.36 0.13 -0.01 14 1 0.03 0.12 0.19 0.33 0.16 0.00 0.02 0.06 0.01 15 1 0.05 0.24 0.06 -0.17 -0.23 -0.27 -0.01 0.00 -0.04 16 1 0.02 0.26 -0.13 -0.26 -0.02 0.30 -0.03 0.03 -0.01 17 1 0.06 -0.15 -0.07 0.01 0.00 -0.03 -0.13 -0.09 0.37 18 1 0.10 -0.24 0.02 0.02 -0.02 0.00 -0.30 0.09 -0.13 19 1 -0.02 -0.26 -0.13 0.26 0.02 0.30 0.03 -0.03 -0.01 20 1 -0.05 -0.24 0.06 0.17 0.23 -0.27 0.01 0.00 -0.04 21 1 -0.03 -0.12 0.19 -0.33 -0.16 0.00 -0.02 -0.06 0.01 22 1 -0.01 0.07 0.22 0.03 0.02 0.00 -0.36 -0.13 -0.01 23 1 -0.06 0.15 -0.07 -0.01 0.00 -0.03 0.13 0.09 0.37 24 1 -0.10 0.24 0.02 -0.02 0.02 0.00 0.30 -0.09 -0.13 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.11 10 11 12 A' A' A" Frequencies -- 413.8266 442.8504 451.9962 Red. masses -- 3.8265 5.4003 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5873 0.2120 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 0.00 0.02 -0.16 0.00 -0.09 0.09 0.07 2 6 0.02 -0.08 0.00 -0.13 0.23 0.01 -0.02 0.09 -0.11 3 6 -0.02 -0.09 0.02 -0.04 0.10 0.15 -0.05 0.08 -0.06 4 6 0.14 0.03 0.00 0.15 0.02 0.02 -0.10 0.11 0.08 5 6 0.14 0.03 0.00 0.15 0.02 -0.02 0.10 -0.11 0.08 6 6 -0.01 0.13 -0.03 0.05 -0.05 0.08 0.03 0.16 0.10 7 6 -0.02 -0.09 -0.02 -0.04 0.10 -0.15 0.05 -0.08 -0.06 8 6 0.02 -0.08 0.00 -0.13 0.23 -0.01 0.02 -0.09 -0.11 9 6 -0.03 0.18 0.00 0.02 -0.16 0.00 0.09 -0.09 0.07 10 6 -0.01 0.13 0.03 0.05 -0.05 -0.08 -0.03 -0.16 0.10 11 6 0.14 -0.07 0.00 0.18 -0.08 0.00 0.00 0.00 -0.08 12 17 -0.09 -0.09 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.01 13 1 -0.04 0.16 0.04 -0.10 -0.15 -0.07 -0.16 0.15 -0.06 14 1 -0.03 -0.11 0.01 -0.17 0.13 -0.12 -0.03 0.15 -0.02 15 1 -0.23 -0.12 -0.22 -0.19 0.10 -0.01 0.05 -0.01 -0.03 16 1 -0.13 -0.24 0.26 -0.09 -0.02 0.30 -0.01 0.06 -0.10 17 1 -0.06 0.20 0.08 0.00 0.00 0.20 0.13 0.15 -0.17 18 1 -0.10 0.09 -0.09 -0.05 -0.11 0.01 0.25 0.15 0.25 19 1 -0.13 -0.24 -0.26 -0.09 -0.02 -0.30 0.01 -0.06 -0.10 20 1 -0.23 -0.12 0.22 -0.19 0.10 0.01 -0.05 0.01 -0.03 21 1 -0.03 -0.11 -0.01 -0.17 0.13 0.12 0.03 -0.15 -0.02 22 1 -0.04 0.16 -0.04 -0.10 -0.15 0.07 0.16 -0.15 -0.06 23 1 -0.06 0.20 -0.08 0.00 0.00 -0.20 -0.13 -0.15 -0.17 24 1 -0.10 0.09 0.09 -0.05 -0.11 -0.01 -0.25 -0.15 0.25 25 1 0.12 -0.09 0.00 0.17 -0.09 0.00 0.00 0.00 -0.38 13 14 15 A" A' A' Frequencies -- 532.9676 548.7988 643.5223 Red. masses -- 3.1774 4.7100 2.7233 Frc consts -- 0.5318 0.8358 0.6645 IR Inten -- 0.1056 3.3571 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.05 -0.03 0.12 -0.01 0.01 0.03 0.01 2 6 0.05 -0.02 -0.01 -0.04 0.08 0.01 -0.02 -0.02 0.01 3 6 0.03 -0.06 0.06 0.01 -0.03 0.20 0.00 -0.08 0.15 4 6 -0.18 -0.08 0.10 0.00 -0.17 0.01 -0.07 -0.03 0.12 5 6 0.18 0.08 0.10 0.00 -0.17 -0.01 -0.07 -0.03 -0.12 6 6 -0.02 -0.06 -0.02 -0.07 -0.05 -0.22 0.02 0.08 0.14 7 6 -0.03 0.06 0.06 0.01 -0.03 -0.20 0.00 -0.08 -0.15 8 6 -0.05 0.02 -0.01 -0.04 0.08 -0.01 -0.02 -0.02 -0.01 9 6 -0.06 0.04 -0.05 -0.03 0.12 0.01 0.01 0.03 -0.01 10 6 0.02 0.06 -0.02 -0.07 -0.05 0.22 0.02 0.08 -0.14 11 6 0.00 0.00 -0.21 0.04 -0.13 0.00 0.01 0.02 0.00 12 17 0.00 0.00 0.03 0.04 0.08 0.00 0.00 0.00 0.00 13 1 0.11 -0.06 0.00 0.29 0.11 0.14 -0.23 0.01 -0.07 14 1 0.11 -0.03 -0.07 0.00 0.02 -0.13 0.32 0.09 -0.07 15 1 0.25 -0.12 0.25 0.08 -0.06 0.25 0.17 -0.07 0.33 16 1 0.11 0.11 -0.14 0.05 0.02 0.11 0.15 -0.05 -0.05 17 1 0.06 -0.18 -0.18 -0.05 -0.03 -0.28 0.04 0.03 0.10 18 1 0.11 0.15 0.08 0.02 -0.07 -0.15 0.03 0.21 0.15 19 1 -0.11 -0.11 -0.14 0.05 0.02 -0.11 0.15 -0.05 0.05 20 1 -0.25 0.12 0.25 0.08 -0.06 -0.25 0.17 -0.07 -0.33 21 1 -0.11 0.03 -0.07 0.00 0.02 0.13 0.32 0.09 0.07 22 1 -0.11 0.06 0.00 0.29 0.11 -0.14 -0.23 0.01 0.07 23 1 -0.06 0.18 -0.18 -0.05 -0.03 0.28 0.04 0.03 -0.10 24 1 -0.11 -0.15 0.08 0.02 -0.07 0.15 0.03 0.21 -0.15 25 1 0.00 0.00 -0.39 0.12 -0.06 0.00 -0.01 0.01 0.00 16 17 18 A' A" A' Frequencies -- 671.5464 674.8310 689.4782 Red. masses -- 1.3212 4.6870 1.2331 Frc consts -- 0.3510 1.2576 0.3454 IR Inten -- 6.8122 2.6477 53.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.04 -0.13 -0.06 0.05 0.03 0.00 2 6 0.05 0.01 0.00 -0.08 0.19 -0.08 0.03 0.02 0.00 3 6 0.04 0.00 0.03 -0.10 0.12 -0.05 0.02 0.00 0.02 4 6 -0.04 0.01 0.04 -0.10 -0.03 0.09 -0.02 -0.02 -0.01 5 6 -0.04 0.01 -0.04 0.10 0.03 0.09 -0.02 -0.02 0.01 6 6 -0.02 0.02 0.06 -0.03 -0.12 -0.03 0.02 0.00 -0.03 7 6 0.04 0.00 -0.03 0.10 -0.12 -0.05 0.02 0.00 -0.02 8 6 0.05 0.01 0.00 0.08 -0.19 -0.08 0.03 0.02 0.00 9 6 -0.02 -0.02 0.00 -0.04 0.13 -0.06 0.05 0.03 0.00 10 6 -0.02 0.02 -0.06 0.03 0.12 -0.03 0.02 0.00 0.03 11 6 -0.01 -0.01 0.00 0.00 0.00 0.26 -0.05 0.01 0.00 12 17 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 1 0.24 0.07 -0.04 0.08 -0.21 0.09 -0.51 -0.13 0.02 14 1 -0.46 -0.26 -0.02 -0.11 0.30 0.14 -0.28 -0.15 -0.02 15 1 -0.01 -0.16 -0.11 0.00 0.02 -0.01 0.01 -0.08 -0.04 16 1 -0.09 0.01 0.19 -0.05 0.11 -0.10 -0.05 0.04 0.08 17 1 0.04 0.04 -0.12 0.00 -0.19 -0.09 -0.04 -0.11 0.17 18 1 0.13 0.06 0.16 0.00 0.02 -0.01 -0.15 0.03 -0.15 19 1 -0.09 0.01 -0.19 0.05 -0.11 -0.10 -0.05 0.04 -0.08 20 1 -0.01 -0.16 0.11 0.00 -0.02 -0.01 0.01 -0.08 0.04 21 1 -0.46 -0.26 0.02 0.11 -0.30 0.14 -0.28 -0.15 0.02 22 1 0.24 0.07 0.04 -0.08 0.21 0.09 -0.51 -0.13 -0.02 23 1 0.04 0.04 0.12 0.00 0.19 -0.09 -0.04 -0.11 -0.17 24 1 0.13 0.06 -0.16 0.00 -0.02 -0.01 -0.15 0.03 0.15 25 1 -0.02 -0.01 0.00 0.00 0.00 0.39 -0.05 0.02 0.00 19 20 21 A' A" A" Frequencies -- 770.8608 818.5826 872.5127 Red. masses -- 4.1488 3.1107 4.3709 Frc consts -- 1.4525 1.2281 1.9605 IR Inten -- 25.1297 0.0392 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.02 0.18 0.09 0.01 0.05 0.09 2 6 0.02 -0.02 0.01 0.03 -0.04 0.02 -0.09 0.10 -0.15 3 6 0.03 -0.04 0.13 -0.02 -0.03 -0.03 0.06 0.04 0.24 4 6 0.07 0.02 -0.03 -0.10 -0.06 -0.05 0.06 0.03 0.01 5 6 0.07 0.02 0.03 0.10 0.06 -0.05 -0.06 -0.03 0.01 6 6 0.03 -0.02 -0.06 -0.11 0.02 -0.09 -0.05 -0.01 -0.17 7 6 0.03 -0.04 -0.13 0.02 0.03 -0.03 -0.06 -0.04 0.24 8 6 0.02 -0.02 -0.01 -0.03 0.04 0.02 0.09 -0.10 -0.15 9 6 -0.05 -0.03 0.01 -0.02 -0.18 0.09 -0.01 -0.05 0.09 10 6 0.03 -0.02 0.06 0.11 -0.02 -0.09 0.05 0.01 -0.17 11 6 -0.15 0.41 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 12 17 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.31 0.04 0.04 0.08 0.26 -0.03 0.09 0.02 0.17 14 1 -0.03 -0.10 -0.07 0.06 -0.06 -0.01 -0.14 0.04 -0.19 15 1 0.05 -0.01 0.16 0.02 0.00 0.03 -0.06 -0.09 0.03 16 1 0.06 0.02 0.06 -0.04 0.10 -0.10 0.05 -0.16 0.39 17 1 -0.06 0.16 0.13 0.01 -0.17 -0.36 -0.06 0.01 -0.15 18 1 -0.13 -0.19 -0.18 0.15 -0.03 0.08 -0.01 -0.11 -0.14 19 1 0.06 0.02 -0.06 0.04 -0.10 -0.10 -0.05 0.16 0.39 20 1 0.05 -0.01 -0.16 -0.02 0.00 0.03 0.06 0.09 0.03 21 1 -0.03 -0.10 0.07 -0.06 0.06 -0.01 0.14 -0.04 -0.19 22 1 0.31 0.04 -0.04 -0.08 -0.26 -0.03 -0.09 -0.02 0.17 23 1 -0.06 0.16 -0.13 -0.01 0.17 -0.36 0.06 -0.01 -0.15 24 1 -0.13 -0.19 0.18 -0.15 0.03 0.08 0.01 0.11 -0.14 25 1 -0.19 0.38 0.00 0.00 0.00 0.47 0.00 0.00 -0.08 22 23 24 A' A' A" Frequencies -- 901.5431 930.0994 944.9651 Red. masses -- 3.4252 3.4516 1.7736 Frc consts -- 1.6402 1.7593 0.9331 IR Inten -- 2.1592 7.2811 0.5222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.04 0.05 -0.11 -0.05 -0.03 0.00 0.03 2 6 -0.03 0.15 -0.05 0.02 0.03 -0.02 0.04 0.00 -0.03 3 6 -0.02 -0.10 -0.13 -0.05 -0.04 -0.07 -0.11 -0.05 0.05 4 6 0.01 -0.09 0.02 -0.05 0.00 0.11 -0.01 0.03 -0.02 5 6 0.01 -0.09 -0.02 -0.05 0.00 -0.11 0.01 -0.03 -0.02 6 6 0.04 -0.08 0.09 -0.07 0.07 -0.14 0.07 0.02 -0.06 7 6 -0.02 -0.10 0.13 -0.05 -0.04 0.07 0.11 0.05 0.05 8 6 -0.03 0.15 0.05 0.02 0.03 0.02 -0.04 0.00 -0.03 9 6 -0.05 0.13 -0.04 0.05 -0.11 0.05 0.03 0.00 0.03 10 6 0.04 -0.08 -0.09 -0.07 0.07 0.14 -0.07 -0.02 -0.06 11 6 0.07 0.10 0.00 0.25 0.13 0.00 0.00 0.00 0.07 12 17 0.00 -0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 13 1 0.04 0.12 0.12 -0.04 -0.15 -0.05 -0.11 -0.04 0.07 14 1 -0.22 0.04 -0.09 -0.14 0.00 0.04 0.24 0.06 -0.10 15 1 0.21 -0.23 0.02 0.14 -0.13 0.07 0.12 0.06 0.34 16 1 0.10 -0.07 -0.30 0.03 0.03 -0.22 0.07 0.12 -0.28 17 1 0.03 -0.09 0.13 -0.05 0.11 -0.18 -0.04 0.05 0.21 18 1 0.02 -0.22 0.07 -0.04 0.38 -0.11 -0.16 -0.07 -0.22 19 1 0.10 -0.07 0.30 0.03 0.03 0.22 -0.07 -0.12 -0.28 20 1 0.21 -0.23 -0.02 0.14 -0.13 -0.07 -0.12 -0.06 0.34 21 1 -0.22 0.04 0.09 -0.14 0.00 -0.04 -0.24 -0.06 -0.10 22 1 0.04 0.12 -0.12 -0.04 -0.15 0.05 0.11 0.04 0.07 23 1 0.03 -0.09 -0.13 -0.05 0.11 0.18 0.04 -0.05 0.21 24 1 0.02 -0.22 -0.07 -0.04 0.38 0.11 0.16 0.07 -0.22 25 1 0.13 0.15 0.00 0.26 0.14 0.00 0.00 0.00 -0.19 25 26 27 A' A' A" Frequencies -- 952.3220 958.4542 974.0267 Red. masses -- 2.3024 2.0468 2.2081 Frc consts -- 1.2303 1.1078 1.2343 IR Inten -- 2.4000 2.0064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.03 0.03 -0.02 -0.01 0.00 0.08 -0.05 2 6 0.02 -0.06 0.02 -0.10 0.04 -0.03 -0.05 0.10 -0.02 3 6 0.00 0.06 0.04 0.15 -0.04 -0.04 -0.03 -0.05 0.04 4 6 -0.01 0.02 0.02 -0.01 0.01 0.01 0.05 -0.09 -0.04 5 6 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.05 0.09 -0.04 6 6 -0.10 -0.11 0.03 -0.06 0.00 -0.02 0.03 -0.05 0.08 7 6 0.00 0.06 -0.04 0.15 -0.04 0.04 0.03 0.05 0.04 8 6 0.02 -0.06 -0.02 -0.10 0.04 0.03 0.05 -0.10 -0.02 9 6 0.04 0.08 -0.03 0.03 -0.02 0.01 0.00 -0.08 -0.05 10 6 -0.10 -0.11 -0.03 -0.06 0.00 0.02 -0.03 0.05 0.08 11 6 0.13 0.12 0.00 -0.07 0.05 0.00 0.00 0.00 -0.10 12 17 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.24 -0.03 0.09 -0.10 -0.05 -0.02 -0.21 0.16 -0.27 14 1 0.06 -0.01 0.07 0.22 0.16 -0.12 0.10 0.24 0.10 15 1 -0.10 0.14 -0.02 -0.04 -0.20 -0.32 0.09 -0.06 0.16 16 1 -0.06 0.09 0.09 0.05 -0.30 0.26 0.10 -0.07 -0.10 17 1 0.04 -0.28 -0.30 0.00 -0.03 -0.16 0.04 -0.10 0.07 18 1 0.20 -0.15 0.24 0.06 0.09 0.06 0.05 -0.15 0.09 19 1 -0.06 0.09 -0.09 0.05 -0.30 -0.26 -0.10 0.07 -0.10 20 1 -0.10 0.14 0.02 -0.04 -0.20 0.32 -0.09 0.06 0.16 21 1 0.06 -0.01 -0.07 0.22 0.16 0.12 -0.10 -0.24 0.10 22 1 -0.24 -0.03 -0.09 -0.10 -0.05 0.02 0.21 -0.16 -0.27 23 1 0.04 -0.28 0.30 0.00 -0.03 0.16 -0.04 0.10 0.07 24 1 0.20 -0.15 -0.24 0.06 0.09 -0.06 -0.05 0.15 0.09 25 1 0.18 0.17 0.00 -0.06 0.06 0.00 0.00 0.00 0.48 28 29 30 A" A" A" Frequencies -- 997.7494 1006.1841 1012.0553 Red. masses -- 1.1971 1.3452 2.0736 Frc consts -- 0.7021 0.8024 1.2513 IR Inten -- 0.7779 0.0459 6.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.05 0.00 -0.01 0.01 -0.02 -0.06 2 6 -0.03 0.00 0.00 -0.07 -0.07 -0.01 0.06 -0.04 -0.07 3 6 -0.02 -0.02 0.00 0.01 0.03 0.01 -0.05 0.07 0.09 4 6 0.03 0.00 0.00 -0.01 0.02 0.00 0.01 0.03 -0.06 5 6 -0.03 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.03 -0.06 6 6 -0.03 0.01 0.01 -0.03 0.00 0.01 -0.02 -0.04 0.10 7 6 0.02 0.02 0.00 -0.01 -0.03 0.01 0.05 -0.07 0.09 8 6 0.03 0.00 0.00 0.07 0.07 -0.01 -0.06 0.04 -0.07 9 6 0.06 0.03 0.00 -0.05 0.00 -0.01 -0.01 0.02 -0.06 10 6 0.03 -0.01 0.01 0.03 0.00 0.01 0.02 0.04 0.10 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.58 0.12 0.03 -0.26 -0.09 0.01 0.12 0.07 -0.16 14 1 0.27 0.17 0.03 0.56 0.22 -0.06 -0.04 -0.26 -0.33 15 1 0.01 0.02 0.05 -0.09 0.09 -0.06 -0.12 0.26 0.13 16 1 0.04 -0.04 -0.06 -0.02 -0.03 0.08 -0.08 0.22 0.03 17 1 -0.01 0.12 -0.07 0.01 -0.05 -0.07 0.04 -0.08 -0.08 18 1 0.04 0.01 0.06 0.04 0.03 0.05 0.11 -0.11 0.19 19 1 -0.04 0.04 -0.06 0.02 0.03 0.08 0.08 -0.22 0.03 20 1 -0.01 -0.02 0.05 0.09 -0.09 -0.06 0.12 -0.26 0.13 21 1 -0.27 -0.17 0.03 -0.56 -0.22 -0.06 0.04 0.26 -0.33 22 1 -0.58 -0.12 0.03 0.26 0.09 0.01 -0.12 -0.07 -0.16 23 1 0.01 -0.12 -0.07 -0.01 0.05 -0.07 -0.04 0.08 -0.08 24 1 -0.04 -0.01 0.06 -0.04 -0.03 0.05 -0.11 0.11 0.19 25 1 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.01 31 32 33 A' A" A" Frequencies -- 1039.9921 1042.8296 1057.8963 Red. masses -- 2.4290 1.8823 1.5685 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7179 4.6017 0.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.01 -0.09 0.06 -0.02 -0.04 -0.02 0.02 2 6 0.03 0.05 -0.01 -0.04 -0.03 0.00 -0.01 -0.04 -0.02 3 6 -0.05 -0.09 0.01 0.06 0.03 0.00 0.01 0.06 0.01 4 6 0.11 0.02 -0.10 -0.08 -0.01 0.01 -0.06 -0.05 0.00 5 6 0.11 0.02 0.10 0.08 0.01 0.01 0.06 0.05 0.00 6 6 -0.11 0.04 0.02 0.09 -0.06 0.00 0.06 0.05 -0.01 7 6 -0.05 -0.09 -0.01 -0.06 -0.03 0.00 -0.01 -0.06 0.01 8 6 0.03 0.05 0.01 0.04 0.03 0.00 0.01 0.04 -0.02 9 6 0.07 -0.03 0.01 0.09 -0.06 -0.02 0.04 0.02 0.02 10 6 -0.11 0.04 -0.02 -0.09 0.06 0.00 -0.06 -0.05 -0.01 11 6 -0.10 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.09 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.20 -0.01 -0.16 0.15 0.23 -0.20 0.02 -0.04 0.07 14 1 -0.13 -0.11 -0.13 0.06 0.02 0.00 0.08 -0.05 -0.11 15 1 0.05 0.07 0.21 -0.04 -0.06 -0.15 -0.07 0.06 -0.06 16 1 0.12 -0.05 -0.22 -0.07 0.02 0.16 -0.10 0.13 0.09 17 1 0.01 0.14 -0.32 0.02 -0.24 0.23 -0.01 0.02 0.18 18 1 0.18 -0.03 0.22 -0.12 -0.27 -0.15 -0.11 0.19 -0.12 19 1 0.12 -0.05 0.22 0.07 -0.02 0.16 0.10 -0.13 0.09 20 1 0.05 0.07 -0.21 0.04 0.06 -0.15 0.07 -0.06 -0.06 21 1 -0.13 -0.11 0.13 -0.06 -0.02 0.00 -0.08 0.05 -0.11 22 1 -0.20 -0.01 0.16 -0.15 -0.23 -0.20 -0.02 0.04 0.07 23 1 0.01 0.14 0.32 -0.02 0.24 0.23 0.01 -0.02 0.18 24 1 0.18 -0.03 -0.22 0.12 0.27 -0.15 0.11 -0.19 -0.12 25 1 -0.10 -0.03 0.00 0.00 0.00 -0.36 0.00 0.00 0.77 34 35 36 A' A" A' Frequencies -- 1124.8994 1170.6818 1206.7521 Red. masses -- 2.4397 3.7511 1.1339 Frc consts -- 1.8189 3.0289 0.9728 IR Inten -- 0.9772 3.5155 1.8851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.08 0.00 0.02 0.01 0.01 2 6 0.03 0.01 -0.02 0.07 -0.05 0.00 0.00 0.00 0.02 3 6 -0.01 -0.07 0.03 -0.07 0.07 -0.08 -0.01 0.02 0.01 4 6 -0.03 0.22 0.03 0.10 0.07 0.23 0.03 0.00 0.04 5 6 -0.03 0.22 -0.03 -0.10 -0.07 0.23 0.03 0.00 -0.04 6 6 0.01 -0.06 -0.05 -0.01 -0.11 -0.08 -0.01 -0.02 0.00 7 6 -0.01 -0.07 -0.03 0.07 -0.07 -0.08 -0.01 0.02 -0.01 8 6 0.03 0.01 0.02 -0.07 0.05 0.00 0.00 0.00 -0.02 9 6 -0.02 0.00 -0.01 0.00 -0.08 0.00 0.02 0.01 -0.01 10 6 0.01 -0.06 0.05 0.01 0.11 -0.08 -0.01 -0.02 0.00 11 6 0.04 -0.05 0.00 0.00 0.00 -0.14 -0.05 -0.01 0.00 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.09 0.20 -0.03 0.08 -0.03 -0.01 -0.16 0.28 14 1 -0.05 -0.08 -0.10 0.06 -0.08 -0.02 -0.12 0.22 0.47 15 1 0.09 -0.07 0.13 -0.15 0.36 0.02 0.07 -0.12 0.02 16 1 0.19 -0.30 -0.08 0.07 -0.16 -0.11 0.07 -0.13 0.00 17 1 0.01 -0.31 0.03 -0.03 -0.08 -0.01 -0.02 0.23 -0.03 18 1 -0.03 -0.14 -0.08 0.03 -0.31 -0.06 0.03 -0.01 0.04 19 1 0.19 -0.30 0.08 -0.07 0.16 -0.11 0.07 -0.13 0.00 20 1 0.09 -0.07 -0.13 0.15 -0.36 0.02 0.07 -0.12 -0.02 21 1 -0.05 -0.08 0.10 -0.06 0.08 -0.02 -0.12 0.22 -0.47 22 1 0.05 -0.09 -0.20 0.03 -0.08 -0.03 -0.01 -0.16 -0.28 23 1 0.01 -0.31 -0.03 0.03 0.08 -0.01 -0.02 0.23 0.03 24 1 -0.03 -0.14 0.08 -0.03 0.31 -0.06 0.03 -0.01 -0.04 25 1 -0.25 -0.31 0.00 0.00 0.00 0.32 -0.12 -0.07 0.00 37 38 39 A" A' A" Frequencies -- 1209.0017 1211.5043 1227.3450 Red. masses -- 1.6306 1.0522 1.1980 Frc consts -- 1.4042 0.9099 1.0633 IR Inten -- 0.8780 0.0928 2.2240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.02 -0.03 0.01 0.02 2 6 0.02 0.00 0.02 0.01 0.01 -0.01 0.02 0.03 -0.01 3 6 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 6 -0.04 0.14 -0.04 0.01 -0.01 0.01 0.03 -0.07 0.00 5 6 0.04 -0.14 -0.04 0.01 -0.01 -0.01 -0.03 0.07 0.00 6 6 -0.01 0.02 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.00 0.02 0.01 0.01 0.01 -0.02 -0.03 -0.01 9 6 0.02 0.04 -0.01 0.00 0.00 -0.02 0.03 -0.01 0.02 10 6 0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.03 -0.01 0.06 -0.23 0.45 0.00 0.03 0.00 14 1 0.00 -0.01 0.02 0.04 -0.13 -0.26 -0.01 0.02 0.00 15 1 0.06 -0.08 0.04 -0.11 0.21 0.00 -0.20 0.37 0.01 16 1 0.21 -0.37 -0.01 -0.01 0.02 -0.01 0.08 -0.16 -0.01 17 1 0.05 -0.46 0.00 -0.01 0.08 0.00 0.02 -0.28 0.02 18 1 -0.01 0.02 0.00 -0.01 0.29 0.03 -0.04 0.41 -0.02 19 1 -0.21 0.37 -0.01 -0.01 0.02 0.01 -0.08 0.16 -0.01 20 1 -0.06 0.08 0.04 -0.11 0.21 0.00 0.20 -0.37 0.01 21 1 0.00 0.01 0.02 0.04 -0.13 0.26 0.01 -0.02 0.00 22 1 -0.02 0.03 -0.01 0.06 -0.23 -0.45 0.00 -0.03 0.00 23 1 -0.05 0.46 0.00 -0.01 0.08 0.00 -0.02 0.28 0.02 24 1 0.01 -0.02 0.00 -0.01 0.29 -0.03 0.04 -0.41 -0.02 25 1 0.00 0.00 0.34 0.02 0.04 0.00 0.00 0.00 -0.25 40 41 42 A' A' A" Frequencies -- 1230.7410 1276.9017 1279.4891 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7815 1.8063 7.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 0.01 -0.01 0.03 -0.01 -0.01 2 6 -0.02 -0.02 -0.01 0.03 0.01 -0.01 0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 0.01 4 6 -0.02 0.03 0.01 -0.05 -0.02 0.07 -0.09 -0.02 -0.02 5 6 -0.02 0.03 -0.01 -0.05 -0.02 -0.07 0.09 0.02 -0.02 6 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.02 0.01 8 6 -0.02 -0.02 0.01 0.03 0.01 0.01 -0.02 -0.02 0.00 9 6 0.03 0.00 -0.01 0.02 0.01 0.01 -0.03 0.01 -0.01 10 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 -0.02 0.01 11 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.08 0.11 -0.07 0.05 -0.12 0.00 -0.02 0.01 14 1 0.11 -0.07 -0.20 -0.03 -0.08 -0.10 -0.02 0.02 0.02 15 1 0.12 -0.25 -0.02 -0.19 0.34 -0.01 -0.19 0.32 -0.02 16 1 -0.16 0.30 0.01 0.14 -0.30 0.00 0.18 -0.34 0.01 17 1 -0.03 0.35 -0.02 -0.04 0.35 0.01 -0.03 0.35 0.00 18 1 0.04 -0.29 0.01 0.02 -0.25 -0.01 0.00 -0.27 0.00 19 1 -0.16 0.30 -0.01 0.14 -0.30 0.00 -0.18 0.34 0.01 20 1 0.12 -0.25 0.02 -0.19 0.34 0.01 0.19 -0.32 -0.02 21 1 0.11 -0.07 0.20 -0.03 -0.08 0.10 0.02 -0.02 0.02 22 1 -0.05 -0.08 -0.11 -0.07 0.05 0.12 0.00 0.02 0.01 23 1 -0.03 0.35 0.02 -0.04 0.35 -0.01 0.03 -0.35 0.00 24 1 0.04 -0.29 -0.01 0.02 -0.25 0.01 0.00 0.27 0.00 25 1 -0.10 -0.14 0.00 -0.02 -0.01 0.00 0.00 0.00 0.03 43 44 45 A' A' A" Frequencies -- 1310.3820 1361.3897 1371.5698 Red. masses -- 1.2005 2.0083 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6960 10.0249 2.9085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.04 0.03 0.00 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 -0.02 3 6 0.01 -0.01 -0.02 0.04 -0.06 0.00 0.03 -0.07 -0.01 4 6 0.04 -0.03 0.04 -0.06 -0.05 -0.07 0.01 -0.02 0.03 5 6 0.04 -0.03 -0.04 -0.06 -0.05 0.07 -0.01 0.02 0.03 6 6 -0.01 -0.04 0.00 -0.01 0.14 0.01 -0.02 0.11 0.00 7 6 0.01 -0.01 0.02 0.04 -0.06 0.00 -0.03 0.07 -0.01 8 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 -0.02 9 6 -0.01 0.01 0.02 0.01 -0.04 -0.03 0.00 0.02 -0.03 10 6 -0.01 -0.04 0.00 -0.01 0.14 -0.01 0.02 -0.11 0.00 11 6 0.02 0.06 0.00 0.10 0.05 0.00 0.00 0.00 -0.01 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.07 -0.13 0.05 -0.15 0.25 0.04 -0.12 0.16 14 1 0.00 0.01 0.00 -0.05 0.08 0.15 -0.04 0.08 0.11 15 1 -0.05 0.09 -0.02 -0.15 0.24 -0.02 -0.10 0.22 0.03 16 1 -0.07 0.13 -0.01 -0.02 0.03 0.02 -0.15 0.26 0.02 17 1 0.00 -0.03 -0.01 0.03 -0.21 0.01 0.03 -0.33 0.01 18 1 0.00 0.17 0.01 0.02 -0.39 0.01 0.04 -0.39 0.03 19 1 -0.07 0.13 0.01 -0.02 0.03 -0.02 0.15 -0.26 0.02 20 1 -0.05 0.09 0.02 -0.15 0.24 0.02 0.10 -0.22 0.03 21 1 0.00 0.01 0.00 -0.05 0.08 -0.15 0.04 -0.08 0.11 22 1 -0.02 0.07 0.13 0.05 -0.15 -0.25 -0.04 0.12 0.16 23 1 0.00 -0.03 0.01 0.03 -0.21 -0.01 -0.03 0.33 0.01 24 1 0.00 0.17 -0.01 0.02 -0.39 -0.01 -0.04 0.39 0.03 25 1 -0.68 -0.59 0.00 -0.22 -0.25 0.00 0.00 0.00 0.01 46 47 48 A' A" A" Frequencies -- 1373.0778 1402.1190 1419.2769 Red. masses -- 1.9593 1.9894 1.6771 Frc consts -- 2.1764 2.3043 1.9904 IR Inten -- 0.4308 0.0002 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.02 0.02 -0.09 0.06 2 6 0.02 -0.03 -0.03 -0.01 0.02 -0.02 0.04 -0.08 -0.06 3 6 -0.07 0.13 -0.01 0.06 -0.12 0.00 -0.02 0.04 0.02 4 6 0.05 -0.07 0.05 -0.03 0.12 0.00 0.01 -0.03 0.00 5 6 0.05 -0.07 -0.05 0.03 -0.12 0.00 -0.01 0.03 0.00 6 6 -0.02 0.08 0.00 0.01 -0.09 -0.01 -0.01 0.04 -0.03 7 6 -0.07 0.13 0.01 -0.06 0.12 0.00 0.02 -0.04 0.02 8 6 0.02 -0.03 0.03 0.01 -0.02 -0.02 -0.04 0.08 -0.06 9 6 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.09 0.06 10 6 -0.02 0.08 0.00 -0.01 0.09 -0.01 0.01 -0.04 -0.03 11 6 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.06 0.10 -0.03 0.10 -0.17 -0.05 0.19 -0.46 14 1 0.07 -0.15 -0.26 -0.06 0.12 0.18 -0.09 0.16 0.42 15 1 0.12 -0.27 -0.06 -0.12 0.30 0.07 0.01 -0.05 0.01 16 1 0.19 -0.30 -0.05 -0.20 0.32 0.07 0.03 -0.03 0.01 17 1 0.01 -0.25 0.01 -0.02 0.17 -0.03 0.00 -0.04 -0.02 18 1 0.05 -0.19 0.03 -0.04 0.25 -0.03 0.00 -0.06 -0.03 19 1 0.19 -0.30 0.05 0.20 -0.32 0.07 -0.03 0.03 0.01 20 1 0.12 -0.27 0.06 0.12 -0.30 0.07 -0.01 0.05 0.01 21 1 0.07 -0.15 0.26 0.06 -0.12 0.18 0.09 -0.16 0.42 22 1 0.03 -0.06 -0.10 0.03 -0.10 -0.17 0.05 -0.19 -0.46 23 1 0.01 -0.25 -0.01 0.02 -0.17 -0.03 0.00 0.04 -0.02 24 1 0.05 -0.19 -0.03 0.04 -0.25 -0.03 0.00 0.06 -0.03 25 1 -0.19 -0.11 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 49 50 51 A" A' A' Frequencies -- 1430.2471 1437.7635 1480.3081 Red. masses -- 1.6331 2.2404 1.1042 Frc consts -- 1.9683 2.7287 1.4256 IR Inten -- 0.0173 0.6241 1.1789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.04 0.08 0.07 -0.01 0.01 0.01 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 0.01 -0.05 -0.06 -0.01 0.01 -0.04 4 6 0.01 0.00 0.02 0.08 0.02 0.17 0.00 -0.01 -0.01 5 6 -0.01 0.00 0.02 0.08 0.02 -0.17 0.00 -0.01 0.01 6 6 -0.01 0.04 -0.03 -0.02 0.04 -0.05 0.01 0.00 0.04 7 6 -0.01 0.03 -0.04 0.01 -0.05 0.06 -0.01 0.01 0.04 8 6 0.04 -0.08 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.01 9 6 -0.02 0.08 0.06 0.00 -0.01 0.00 0.00 0.00 0.01 10 6 0.01 -0.04 -0.03 -0.02 0.04 0.05 0.01 0.00 -0.04 11 6 0.00 0.00 0.00 -0.12 -0.04 0.00 0.01 0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.18 -0.42 0.01 -0.02 0.01 0.00 -0.01 0.01 14 1 0.10 -0.18 -0.46 0.00 0.02 0.01 0.01 -0.02 -0.02 15 1 -0.01 0.04 -0.02 0.06 0.24 0.18 0.24 0.07 0.27 16 1 -0.03 0.03 -0.02 -0.28 0.23 0.16 -0.17 -0.16 0.30 17 1 0.00 -0.05 -0.03 -0.03 -0.27 0.10 0.12 0.03 -0.31 18 1 -0.01 -0.08 -0.04 0.13 -0.24 0.06 -0.28 -0.01 -0.18 19 1 0.03 -0.03 -0.02 -0.28 0.23 -0.16 -0.17 -0.16 -0.30 20 1 0.01 -0.04 -0.02 0.06 0.24 -0.18 0.24 0.07 -0.27 21 1 -0.10 0.18 -0.46 0.00 0.02 -0.01 0.01 -0.02 0.02 22 1 0.04 -0.18 -0.42 0.01 -0.02 -0.01 0.00 -0.01 -0.01 23 1 0.00 0.05 -0.03 -0.03 -0.27 -0.10 0.12 0.03 0.31 24 1 0.01 0.08 -0.04 0.13 -0.24 -0.06 -0.28 -0.01 0.18 25 1 0.00 0.00 -0.01 0.14 0.22 0.00 -0.04 -0.04 0.00 52 53 54 A" A" A' Frequencies -- 1480.6643 1491.1910 1500.1591 Red. masses -- 1.0829 1.0790 1.1567 Frc consts -- 1.3987 1.4137 1.5338 IR Inten -- 2.1019 4.6573 0.7473 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.01 -0.05 0.00 0.00 0.03 -0.01 0.01 -0.03 4 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.05 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.05 6 6 0.01 0.00 0.03 0.01 0.00 0.05 -0.01 -0.01 -0.03 7 6 0.01 -0.01 -0.05 0.00 0.00 0.03 -0.01 0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.01 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 15 1 0.27 0.10 0.32 -0.15 -0.06 -0.18 0.21 0.03 0.22 16 1 -0.21 -0.16 0.35 0.12 0.09 -0.20 -0.12 -0.17 0.25 17 1 0.09 0.01 -0.23 0.16 -0.01 -0.40 -0.14 0.05 0.35 18 1 -0.21 -0.03 -0.13 -0.36 -0.03 -0.24 0.31 0.10 0.21 19 1 0.21 0.16 0.35 -0.12 -0.09 -0.20 -0.12 -0.17 -0.25 20 1 -0.27 -0.10 0.32 0.15 0.06 -0.18 0.21 0.03 -0.22 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 23 1 -0.09 -0.01 -0.23 -0.16 0.01 -0.40 -0.14 0.05 -0.35 24 1 0.21 0.03 -0.13 0.36 0.03 -0.24 0.31 0.10 -0.21 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.06 0.00 55 56 57 A' A' A' Frequencies -- 1737.0375 1757.3439 2999.7412 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3749 11.8476 5.6306 IR Inten -- 4.1983 3.9362 10.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.48 0.00 -0.01 0.07 0.00 0.00 0.00 2 6 0.00 -0.01 -0.07 -0.03 0.06 0.49 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.02 4 6 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 6 6 0.00 0.01 -0.06 0.00 0.00 -0.01 -0.03 0.00 -0.04 7 6 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 -0.02 8 6 0.00 -0.01 0.07 -0.03 0.06 -0.49 0.00 0.00 0.00 9 6 0.02 -0.06 -0.48 0.00 -0.01 -0.07 0.00 0.00 0.00 10 6 0.00 0.01 0.06 0.00 0.00 0.01 -0.03 0.00 0.04 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.36 -0.16 -0.01 0.05 -0.03 0.00 -0.02 -0.01 14 1 -0.02 0.04 0.02 0.17 -0.32 -0.15 0.00 -0.01 0.00 15 1 0.00 0.03 0.02 0.02 -0.17 -0.13 0.11 0.06 -0.09 16 1 -0.02 0.02 0.01 0.12 -0.10 -0.13 -0.15 -0.08 -0.11 17 1 0.01 0.11 -0.10 0.00 0.01 -0.02 0.54 0.06 0.18 18 1 -0.12 0.18 -0.13 -0.02 0.02 -0.02 -0.20 -0.01 0.25 19 1 -0.02 0.02 -0.01 0.12 -0.10 0.13 -0.15 -0.08 0.11 20 1 0.00 0.03 -0.02 0.02 -0.17 0.13 0.11 0.06 0.09 21 1 -0.02 0.04 -0.02 0.17 -0.32 0.15 0.00 -0.01 0.00 22 1 -0.09 0.36 0.16 -0.01 0.05 0.03 0.00 -0.02 0.01 23 1 0.01 0.11 0.10 0.00 0.01 0.02 0.54 0.06 -0.18 24 1 -0.12 0.18 0.13 -0.02 0.02 0.02 -0.20 -0.01 -0.25 25 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A" A' Frequencies -- 2999.9588 3009.6753 3009.6890 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4419 100.9077 5.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.04 0.01 0.00 0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 -0.01 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 14 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 15 1 0.09 0.05 -0.08 0.35 0.20 -0.32 0.36 0.21 -0.32 16 1 -0.13 -0.07 -0.10 -0.32 -0.16 -0.23 -0.30 -0.15 -0.22 17 1 0.55 0.06 0.18 -0.18 -0.02 -0.06 -0.21 -0.02 -0.07 18 1 -0.21 -0.01 0.26 0.07 0.00 -0.08 0.07 0.00 -0.09 19 1 0.13 0.07 -0.10 0.32 0.16 -0.23 -0.30 -0.15 0.22 20 1 -0.09 -0.05 -0.08 -0.35 -0.20 -0.32 0.36 0.21 0.32 21 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 22 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 23 1 -0.55 -0.06 0.18 0.18 0.02 -0.06 -0.21 -0.02 0.07 24 1 0.21 0.01 0.26 -0.07 0.00 -0.08 0.07 0.00 0.09 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A" A' A' Frequencies -- 3028.6722 3028.7843 3033.6547 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9942 7.3778 62.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 -0.03 0.05 0.00 -0.03 0.03 0.00 -0.01 7 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.00 -0.03 0.05 0.00 0.03 0.03 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.06 -0.11 0.12 0.07 -0.12 -0.26 -0.15 0.26 16 1 0.15 0.08 0.12 0.17 0.09 0.14 -0.36 -0.18 -0.29 17 1 -0.28 -0.03 -0.11 -0.26 -0.03 -0.10 -0.18 -0.02 -0.07 18 1 -0.33 -0.02 0.47 -0.33 -0.02 0.47 -0.14 -0.01 0.20 19 1 -0.15 -0.08 0.12 0.17 0.09 -0.14 -0.36 -0.18 0.29 20 1 -0.11 -0.06 -0.11 0.12 0.07 0.12 -0.26 -0.15 -0.26 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 23 1 0.28 0.03 -0.11 -0.26 -0.03 0.10 -0.18 -0.02 0.07 24 1 0.33 0.02 0.47 -0.33 -0.02 -0.47 -0.14 -0.01 -0.20 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A" A" A" Frequencies -- 3033.7141 3153.7601 3156.6050 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5338 7.8129 6.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.03 2 6 0.00 0.00 0.00 0.02 -0.05 0.03 0.00 0.00 0.00 3 6 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.05 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 10 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 0.59 0.35 14 1 0.00 0.00 0.00 -0.28 0.55 -0.34 0.00 0.00 0.00 15 1 -0.28 -0.16 0.28 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.36 -0.18 -0.28 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.16 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.01 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.36 0.18 -0.28 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.28 0.16 0.28 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.28 -0.55 -0.34 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.16 -0.59 0.35 23 1 0.16 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.12 0.01 0.18 0.00 0.00 0.00 0.01 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A' A' A' Frequencies -- 3176.2210 3178.7275 3197.0880 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6721 35.2004 2.5757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.05 -0.04 0.00 0.00 0.00 2 6 0.02 -0.05 0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.05 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 -0.05 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.07 0.04 -0.16 0.59 0.35 0.00 0.01 0.00 14 1 -0.28 0.54 -0.34 0.03 -0.06 0.04 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.28 0.54 0.34 0.03 -0.06 -0.04 0.00 0.00 0.00 22 1 -0.02 0.07 -0.04 -0.16 0.59 -0.35 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.67 0.73 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1502.507882494.727842649.16824 X 0.05399 0.99854 0.00000 Y 0.99854 -0.05399 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05765 0.03472 0.03269 Rotational constants (GHZ): 1.20115 0.72342 0.68125 Zero-point vibrational energy 555743.2 (Joules/Mol) 132.82581 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.82 180.73 227.50 241.34 250.05 (Kelvin) 379.56 458.35 537.08 569.48 595.40 637.16 650.32 766.82 789.60 925.88 966.20 970.93 992.00 1109.10 1177.76 1255.35 1297.12 1338.20 1359.59 1370.18 1379.00 1401.41 1435.54 1447.67 1456.12 1496.31 1500.40 1522.07 1618.48 1684.35 1736.24 1739.48 1743.08 1765.87 1770.76 1837.17 1840.90 1885.35 1958.73 1973.38 1975.55 2017.33 2042.02 2057.80 2068.62 2129.83 2130.34 2145.49 2158.39 2499.21 2528.42 4315.95 4316.27 4330.25 4330.27 4357.58 4357.74 4364.75 4364.83 4537.55 4541.64 4569.87 4573.47 4599.89 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221954 Thermal correction to Enthalpy= 0.222898 Thermal correction to Gibbs Free Energy= 0.176038 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931420 Sum of electronic and thermal Enthalpies= -886.930476 Sum of electronic and thermal Free Energies= -886.977336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.586 98.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.674 Vibrational 137.501 35.624 26.480 Vibration 1 0.602 1.956 3.655 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.894 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.066 Vibration 9 0.763 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.802 1.377 0.818 Vibration 12 0.811 1.356 0.790 Vibration 13 0.888 1.177 0.581 Vibration 14 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.106761D-80 -80.971588 -186.443971 Total V=0 0.245635D+17 16.390289 37.740036 Vib (Bot) 0.996487D-95 -95.001528 -218.749103 Vib (Bot) 1 0.227856D+01 0.357660 0.823543 Vib (Bot) 2 0.162472D+01 0.210777 0.485333 Vib (Bot) 3 0.127926D+01 0.106960 0.246285 Vib (Bot) 4 0.120232D+01 0.080020 0.184253 Vib (Bot) 5 0.115812D+01 0.063754 0.146799 Vib (Bot) 6 0.734868D+00 -0.133791 -0.308065 Vib (Bot) 7 0.590580D+00 -0.228721 -0.526649 Vib (Bot) 8 0.486618D+00 -0.312812 -0.720276 Vib (Bot) 9 0.451689D+00 -0.345161 -0.794762 Vib (Bot) 10 0.426300D+00 -0.370284 -0.852611 Vib (Bot) 11 0.389473D+00 -0.409523 -0.942961 Vib (Bot) 12 0.378785D+00 -0.421608 -0.970787 Vib (Bot) 13 0.299242D+00 -0.523977 -1.206501 Vib (Bot) 14 0.286286D+00 -0.543200 -1.250764 Vib (V=0) 0.229271D+03 2.360349 5.434904 Vib (V=0) 1 0.283277D+01 0.452212 1.041256 Vib (V=0) 2 0.219991D+01 0.342405 0.788417 Vib (V=0) 3 0.187350D+01 0.272655 0.627811 Vib (V=0) 4 0.180214D+01 0.255789 0.588976 Vib (V=0) 5 0.176145D+01 0.245869 0.566135 Vib (V=0) 6 0.138884D+01 0.142651 0.328466 Vib (V=0) 7 0.127381D+01 0.105105 0.242014 Vib (V=0) 8 0.119771D+01 0.078351 0.180410 Vib (V=0) 9 0.117381D+01 0.069599 0.160257 Vib (V=0) 10 0.115706D+01 0.063357 0.145885 Vib (V=0) 11 0.113379D+01 0.054532 0.125566 Vib (V=0) 12 0.112728D+01 0.052031 0.119806 Vib (V=0) 13 0.108271D+01 0.034510 0.079463 Vib (V=0) 14 0.107616D+01 0.031877 0.073399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112803D+07 6.052321 13.935984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001234 -0.000013084 0.000016588 2 6 -0.000007920 0.000014108 0.000006484 3 6 -0.000008788 -0.000008395 -0.000005588 4 6 0.000025714 -0.000007160 -0.000013362 5 6 0.000025714 -0.000007160 0.000013362 6 6 -0.000007744 0.000014108 0.000012784 7 6 -0.000008788 -0.000008395 0.000005588 8 6 -0.000007920 0.000014108 -0.000006484 9 6 0.000001234 -0.000013084 -0.000016588 10 6 -0.000007744 0.000014108 -0.000012784 11 6 -0.000064764 0.000036310 0.000000000 12 17 0.000016143 -0.000034638 0.000000000 13 1 0.000014147 0.000001807 -0.000006730 14 1 -0.000007966 0.000002216 0.000000951 15 1 -0.000002122 0.000001621 0.000003250 16 1 -0.000002713 0.000006246 0.000001058 17 1 0.000006182 -0.000000590 -0.000000933 18 1 0.000007132 -0.000002325 -0.000001860 19 1 -0.000002713 0.000006246 -0.000001058 20 1 -0.000002122 0.000001621 -0.000003250 21 1 -0.000007966 0.000002216 -0.000000951 22 1 0.000014147 0.000001807 0.000006730 23 1 0.000006182 -0.000000590 0.000000933 24 1 0.000007132 -0.000002325 0.000001860 25 1 0.000014309 -0.000018776 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064764 RMS 0.000013157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034653 RMS 0.000004803 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 --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01497 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02742 0.02775 0.03390 0.03681 0.04101 Eigenvalues --- 0.04104 0.04235 0.04406 0.04538 0.04563 Eigenvalues --- 0.04604 0.05006 0.06812 0.06880 0.07925 Eigenvalues --- 0.08097 0.08442 0.08483 0.09295 0.09448 Eigenvalues --- 0.09976 0.10350 0.11421 0.11552 0.12211 Eigenvalues --- 0.12336 0.12507 0.14211 0.15849 0.15864 Eigenvalues --- 0.17870 0.17990 0.19240 0.21050 0.22123 Eigenvalues --- 0.25239 0.25411 0.26741 0.26841 0.27276 Eigenvalues --- 0.29698 0.29959 0.30501 0.30910 0.31852 Eigenvalues --- 0.31861 0.32086 0.32127 0.33037 0.33271 Eigenvalues --- 0.33313 0.33610 0.35456 0.35485 0.35520 Eigenvalues --- 0.35530 0.36114 0.58345 0.59653 Angle between quadratic step and forces= 58.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011254 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R2 2.52373 -0.00001 0.00000 -0.00002 -0.00002 2.52371 R3 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R4 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R5 2.51691 -0.00001 0.00000 -0.00001 -0.00001 2.51690 R6 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R7 2.88486 0.00000 0.00000 -0.00001 -0.00001 2.88484 R8 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R9 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R10 2.89753 0.00000 0.00000 -0.00004 -0.00004 2.89749 R11 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R12 2.85215 0.00001 0.00000 0.00011 0.00011 2.85226 R13 2.88486 0.00000 0.00000 -0.00001 -0.00001 2.88484 R14 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R15 2.85215 0.00001 0.00000 0.00011 0.00011 2.85226 R16 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R17 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R18 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R19 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R20 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R21 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R22 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R23 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R24 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R25 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R26 3.38067 -0.00003 0.00000 -0.00025 -0.00025 3.38043 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A2 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A3 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A4 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A5 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A6 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A7 2.02194 0.00000 0.00000 0.00000 0.00000 2.02193 A8 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A9 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A10 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A11 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A12 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A13 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A14 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A15 2.08516 0.00000 0.00000 -0.00002 -0.00002 2.08513 A16 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 A17 2.01665 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A18 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A19 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 A20 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A21 2.08516 0.00000 0.00000 -0.00002 -0.00002 2.08513 A22 2.01665 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A23 2.00154 0.00001 0.00000 0.00005 0.00005 2.00159 A24 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A25 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A26 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A27 1.90708 0.00000 0.00000 0.00002 0.00002 1.90710 A28 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A29 2.02194 0.00000 0.00000 0.00000 0.00000 2.02193 A30 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A31 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A32 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A33 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A34 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A35 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A36 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A37 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A38 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A39 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A40 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A41 2.00154 0.00001 0.00000 0.00005 0.00005 2.00159 A42 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A43 1.90708 0.00000 0.00000 0.00002 0.00002 1.90710 A44 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A45 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A46 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A47 2.14062 0.00000 0.00000 0.00001 0.00001 2.14063 A48 2.04898 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A49 2.14062 0.00000 0.00000 0.00001 0.00001 2.14063 A50 2.04898 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A51 1.90121 0.00001 0.00000 0.00020 0.00020 1.90142 D1 -0.34662 0.00000 0.00000 -0.00015 -0.00015 -0.34677 D2 1.77506 0.00000 0.00000 -0.00014 -0.00014 1.77491 D3 -2.50449 0.00000 0.00000 -0.00022 -0.00022 -2.50471 D4 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D5 -1.34307 0.00000 0.00000 -0.00003 -0.00003 -1.34310 D6 0.66056 0.00000 0.00000 -0.00011 -0.00011 0.66046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11751 0.00000 0.00000 0.00012 0.00012 -3.11739 D9 3.11751 0.00000 0.00000 -0.00012 -0.00012 3.11739 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02389 0.00000 0.00000 0.00000 0.00000 0.02389 D12 2.18644 0.00000 0.00000 0.00000 0.00000 2.18644 D13 -2.10218 0.00000 0.00000 -0.00002 -0.00002 -2.10220 D14 -3.11753 0.00000 0.00000 -0.00007 -0.00007 -3.11760 D15 -0.95499 0.00000 0.00000 -0.00007 -0.00007 -0.95506 D16 1.03958 0.00000 0.00000 -0.00009 -0.00009 1.03949 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D19 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02260 0.00000 0.00000 0.00000 0.00000 -0.02260 D22 -2.61262 0.00000 0.00000 -0.00003 -0.00003 -2.61265 D23 1.19017 0.00000 0.00000 0.00004 0.00004 1.19021 D24 -2.18629 0.00000 0.00000 0.00004 0.00004 -2.18625 D25 1.50688 0.00000 0.00000 0.00000 0.00000 1.50688 D26 -0.97351 0.00000 0.00000 0.00007 0.00007 -0.97344 D27 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 D28 -0.48529 0.00000 0.00000 -0.00004 -0.00004 -0.48533 D29 -2.96569 0.00000 0.00000 0.00003 0.00003 -2.96565 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 0.00000 -0.00006 -0.00006 -2.56293 D32 2.56287 0.00000 0.00000 0.00006 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92329 0.00000 0.00000 0.00020 0.00020 2.92349 D35 0.80095 0.00000 0.00000 0.00024 0.00024 0.80119 D36 -1.19504 0.00000 0.00000 0.00026 0.00026 -1.19478 D37 0.32830 0.00000 0.00000 0.00015 0.00015 0.32844 D38 -1.79405 0.00000 0.00000 0.00019 0.00019 -1.79386 D39 2.49315 0.00000 0.00000 0.00021 0.00021 2.49336 D40 -0.85250 0.00000 0.00000 0.00014 0.00014 -0.85235 D41 -2.97484 0.00000 0.00000 0.00018 0.00018 -2.97466 D42 1.31235 0.00000 0.00000 0.00021 0.00021 1.31256 D43 0.05740 0.00000 0.00000 -0.00006 -0.00006 0.05735 D44 2.50093 0.00001 0.00000 0.00011 0.00011 2.50104 D45 -2.41147 0.00000 0.00000 -0.00002 -0.00002 -2.41149 D46 0.03206 0.00001 0.00000 0.00014 0.00014 0.03220 D47 0.02260 0.00000 0.00000 0.00000 0.00000 0.02260 D48 -2.10472 0.00000 0.00000 0.00000 0.00000 -2.10472 D49 2.18629 0.00000 0.00000 -0.00004 -0.00004 2.18625 D50 2.61262 0.00000 0.00000 0.00003 0.00003 2.61265 D51 0.48529 0.00000 0.00000 0.00004 0.00004 0.48533 D52 -1.50688 0.00000 0.00000 0.00000 0.00000 -1.50688 D53 -1.19017 0.00000 0.00000 -0.00004 -0.00004 -1.19021 D54 2.96569 0.00000 0.00000 -0.00003 -0.00003 2.96565 D55 0.97351 0.00000 0.00000 -0.00007 -0.00007 0.97344 D56 -0.32830 0.00000 0.00000 -0.00015 -0.00015 -0.32844 D57 1.79405 0.00000 0.00000 -0.00019 -0.00019 1.79386 D58 -2.49315 0.00000 0.00000 -0.00021 -0.00021 -2.49336 D59 -2.92329 0.00000 0.00000 -0.00020 -0.00020 -2.92349 D60 -0.80095 0.00000 0.00000 -0.00024 -0.00024 -0.80119 D61 1.19504 0.00000 0.00000 -0.00026 -0.00026 1.19478 D62 0.85250 0.00000 0.00000 -0.00014 -0.00014 0.85235 D63 2.97484 0.00000 0.00000 -0.00018 -0.00018 2.97466 D64 -1.31235 0.00000 0.00000 -0.00021 -0.00021 -1.31256 D65 -0.05740 0.00000 0.00000 0.00006 0.00006 -0.05735 D66 -2.50093 -0.00001 0.00000 -0.00011 -0.00011 -2.50104 D67 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D68 -0.03206 -0.00001 0.00000 -0.00014 -0.00014 -0.03220 D69 -0.02389 0.00000 0.00000 0.00000 0.00000 -0.02389 D70 3.11753 0.00000 0.00000 0.00007 0.00007 3.11760 D71 2.10218 0.00000 0.00000 0.00002 0.00002 2.10220 D72 -1.03958 0.00000 0.00000 0.00009 0.00009 -1.03949 D73 -2.18644 0.00000 0.00000 0.00000 0.00000 -2.18644 D74 0.95499 0.00000 0.00000 0.00007 0.00007 0.95506 D75 0.34662 0.00000 0.00000 0.00015 0.00015 0.34677 D76 -1.77506 0.00000 0.00000 0.00014 0.00014 -1.77491 D77 2.50449 0.00000 0.00000 0.00022 0.00022 2.50471 D78 -2.81844 0.00000 0.00000 0.00004 0.00004 -2.81840 D79 1.34307 0.00000 0.00000 0.00003 0.00003 1.34310 D80 -0.66056 0.00000 0.00000 0.00011 0.00011 -0.66046 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.856734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3355 -DE/DX = 0.0 ! ! R3 R(1,13) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3319 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5307 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1008 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5025 -DE/DX = 0.0 ! ! R19 R(7,19) 1.0994 -DE/DX = 0.0 ! ! R20 R(7,20) 1.1002 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0882 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5053 -DE/DX = 0.0 ! ! R23 R(9,22) 1.088 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1008 -DE/DX = 0.0 ! ! R25 R(10,24) 1.0998 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 123.6408 -DE/DX = 0.0 ! ! A2 A(6,1,13) 116.7778 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5678 -DE/DX = 0.0 ! ! A4 A(3,2,8) 124.6031 -DE/DX = 0.0 ! ! A5 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8484 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3468 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3677 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.2215 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.2326 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.297 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5345 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4706 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.697 -DE/DX = 0.0 ! ! A17 A(6,4,11) 115.5453 -DE/DX = 0.0 ! ! A18 A(4,5,7) 119.5345 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.697 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 119.4706 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5453 -DE/DX = 0.0 ! ! A23 A(1,6,4) 114.6796 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.5922 -DE/DX = 0.0 ! ! A25 A(1,6,18) 110.0188 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.5226 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2678 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.3309 -DE/DX = 0.0 ! ! A29 A(5,7,8) 115.8484 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.2326 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2215 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.3677 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.3468 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.297 -DE/DX = 0.0 ! ! A35 A(2,8,7) 124.6031 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5043 -DE/DX = 0.0 ! ! A37 A(7,8,21) 115.8925 -DE/DX = 0.0 ! ! A38 A(1,9,10) 123.6408 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7778 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6796 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5226 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2678 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5922 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0188 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3309 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6485 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3979 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6485 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3979 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9314 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -19.8598 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 101.7034 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -143.4969 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 161.4846 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -76.9522 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 37.8475 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) -178.6201 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) 178.6201 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 1.369 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 125.2738 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) -120.4459 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6214 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7166 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5637 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) -179.9901 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) 179.9901 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2951 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -149.6922 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.1918 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) -125.2651 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 86.3379 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) -55.7782 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 120.5917 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) -27.8053 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -169.9214 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8415 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8415 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 167.4924 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 45.8911 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -68.4707 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 18.8099 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -102.7913 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 142.8468 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -48.8445 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) -170.4458 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 75.1924 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 3.2889 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) 143.2925 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -138.167 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) 1.8367 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 1.2951 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -120.5917 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 125.2651 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 149.6922 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 27.8053 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -86.3379 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -68.1918 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) 169.9214 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 55.7782 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -18.8099 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 102.7913 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -142.8468 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -167.4924 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -45.8911 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 68.4707 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 48.8445 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) 170.4458 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -75.1924 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -3.2889 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) -143.2925 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 138.167 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) -1.8367 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -1.369 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 178.6214 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 120.4459 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -59.5637 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -125.2738 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 54.7166 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 19.8598 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -101.7034 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 143.4969 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.4846 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9522 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 17:34:17 2013.