Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63382/Gau-11445.inp -scrdir=/home/scan-user-1/run/63382/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11446. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 15-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2692135.cx1b/rwf ---------------------------- # freq RB3LYP/6-31G Opt Test ---------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -0.905 1.7059 -0.0107 C 0 -2.0123 1.2751 0.9 C 0 -2.1916 0.03 1.3469 C 0 -1.3146 -1.1352 1.0085 C 0 -0.0908 -0.8074 0.1646 C 0 0.1165 0.6297 -0.3507 C 0 0.3369 -1.9854 -0.6981 C 0 1.0417 -1.6255 -1.9691 C 0 1.2211 -0.3808 -2.4156 C 0 0.7463 0.8555 -1.7173 C 0 1.0038 0.0796 0.7752 C 0 1.0022 0.5834 2.1821 Cl 0 2.6626 -0.3288 0.304 H 0 -1.3664 2.0878 -0.9499 H 0 -0.3728 2.5745 0.436 H 0 -2.6977 2.0773 1.1777 H 0 -3.0279 -0.2185 2.0019 H 0 -0.9787 -1.6325 1.945 H 0 -1.9399 -1.8884 0.4771 H 0 -0.552 -2.601 -0.9604 H 0 0.9973 -2.6459 -0.0912 H 0 1.4159 -2.4842 -2.5276 H 0 1.7468 -0.1879 -3.3515 H 0 0.0202 1.3699 -2.3852 H 0 1.603 1.5576 -1.5992 H 0 1.394 -0.175 2.8753 H 0 1.6338 1.4776 2.2842 H 0 -0.0061 0.8533 2.5274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 estimate D2E/DX2 ! ! R2 R(1,6) 1.5223 estimate D2E/DX2 ! ! R3 R(1,14) 1.1139 estimate D2E/DX2 ! ! R4 R(1,15) 1.1123 estimate D2E/DX2 ! ! R5 R(2,3) 1.335 estimate D2E/DX2 ! ! R6 R(2,16) 1.0911 estimate D2E/DX2 ! ! R7 R(3,4) 1.4971 estimate D2E/DX2 ! ! R8 R(3,17) 1.091 estimate D2E/DX2 ! ! R9 R(4,5) 1.5223 estimate D2E/DX2 ! ! R10 R(4,18) 1.1123 estimate D2E/DX2 ! ! R11 R(4,19) 1.1139 estimate D2E/DX2 ! ! R12 R(5,6) 1.5407 estimate D2E/DX2 ! ! R13 R(5,7) 1.5215 estimate D2E/DX2 ! ! R14 R(5,11) 1.5355 estimate D2E/DX2 ! ! R15 R(6,10) 1.5216 estimate D2E/DX2 ! ! R16 R(6,11) 1.5354 estimate D2E/DX2 ! ! R17 R(7,8) 1.4972 estimate D2E/DX2 ! ! R18 R(7,20) 1.1126 estimate D2E/DX2 ! ! R19 R(7,21) 1.1139 estimate D2E/DX2 ! ! R20 R(8,9) 1.3345 estimate D2E/DX2 ! ! R21 R(8,22) 1.0906 estimate D2E/DX2 ! ! R22 R(9,10) 1.4972 estimate D2E/DX2 ! ! R23 R(9,23) 1.0906 estimate D2E/DX2 ! ! R24 R(10,24) 1.1126 estimate D2E/DX2 ! ! R25 R(10,25) 1.1139 estimate D2E/DX2 ! ! R26 R(11,12) 1.4944 estimate D2E/DX2 ! ! R27 R(11,13) 1.7721 estimate D2E/DX2 ! ! R28 R(12,26) 1.0996 estimate D2E/DX2 ! ! R29 R(12,27) 1.0995 estimate D2E/DX2 ! ! R30 R(12,28) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.3899 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.7702 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.5309 estimate D2E/DX2 ! ! A4 A(6,1,14) 109.3911 estimate D2E/DX2 ! ! A5 A(6,1,15) 108.7054 estimate D2E/DX2 ! ! A6 A(14,1,15) 105.6085 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8475 estimate D2E/DX2 ! ! A8 A(1,2,16) 114.0736 estimate D2E/DX2 ! ! A9 A(3,2,16) 121.0759 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.859 estimate D2E/DX2 ! ! A11 A(2,3,17) 121.091 estimate D2E/DX2 ! ! A12 A(4,3,17) 114.047 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.3819 estimate D2E/DX2 ! ! A14 A(3,4,18) 109.5464 estimate D2E/DX2 ! ! A15 A(3,4,19) 107.7746 estimate D2E/DX2 ! ! A16 A(5,4,18) 108.6783 estimate D2E/DX2 ! ! A17 A(5,4,19) 109.4172 estimate D2E/DX2 ! ! A18 A(18,4,19) 105.5978 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.6327 estimate D2E/DX2 ! ! A20 A(4,5,7) 111.9382 estimate D2E/DX2 ! ! A21 A(4,5,11) 118.492 estimate D2E/DX2 ! ! A22 A(6,5,7) 119.6514 estimate D2E/DX2 ! ! A23 A(7,5,11) 118.1865 estimate D2E/DX2 ! ! A24 A(1,6,5) 119.6333 estimate D2E/DX2 ! ! A25 A(1,6,10) 111.9279 estimate D2E/DX2 ! ! A26 A(1,6,11) 118.5087 estimate D2E/DX2 ! ! A27 A(5,6,10) 119.6368 estimate D2E/DX2 ! ! A28 A(10,6,11) 118.2007 estimate D2E/DX2 ! ! A29 A(5,7,8) 115.3126 estimate D2E/DX2 ! ! A30 A(5,7,20) 109.7232 estimate D2E/DX2 ! ! A31 A(5,7,21) 108.4717 estimate D2E/DX2 ! ! A32 A(8,7,20) 107.9962 estimate D2E/DX2 ! ! A33 A(8,7,21) 109.0245 estimate D2E/DX2 ! ! A34 A(20,7,21) 105.9046 estimate D2E/DX2 ! ! A35 A(7,8,9) 124.8563 estimate D2E/DX2 ! ! A36 A(7,8,22) 114.016 estimate D2E/DX2 ! ! A37 A(9,8,22) 121.1276 estimate D2E/DX2 ! ! A38 A(8,9,10) 124.8562 estimate D2E/DX2 ! ! A39 A(8,9,23) 121.1238 estimate D2E/DX2 ! ! A40 A(10,9,23) 114.0199 estimate D2E/DX2 ! ! A41 A(6,10,9) 115.3173 estimate D2E/DX2 ! ! A42 A(6,10,24) 109.7331 estimate D2E/DX2 ! ! A43 A(6,10,25) 108.46 estimate D2E/DX2 ! ! A44 A(9,10,24) 107.9841 estimate D2E/DX2 ! ! A45 A(9,10,25) 109.0275 estimate D2E/DX2 ! ! A46 A(24,10,25) 105.9111 estimate D2E/DX2 ! ! A47 A(5,11,12) 124.636 estimate D2E/DX2 ! ! A48 A(5,11,13) 115.367 estimate D2E/DX2 ! ! A49 A(6,11,12) 124.6769 estimate D2E/DX2 ! ! A50 A(6,11,13) 115.3735 estimate D2E/DX2 ! ! A51 A(12,11,13) 109.2096 estimate D2E/DX2 ! ! A52 A(11,12,26) 111.1366 estimate D2E/DX2 ! ! A53 A(11,12,27) 111.1606 estimate D2E/DX2 ! ! A54 A(11,12,28) 112.2983 estimate D2E/DX2 ! ! A55 A(26,12,27) 107.3187 estimate D2E/DX2 ! ! A56 A(26,12,28) 107.3429 estimate D2E/DX2 ! ! A57 A(27,12,28) 107.3379 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -4.1265 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 176.4989 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 118.4236 estimate D2E/DX2 ! ! D4 D(14,1,2,16) -60.951 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -127.1527 estimate D2E/DX2 ! ! D6 D(15,1,2,16) 53.4726 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 3.9218 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 151.3027 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -65.7233 estimate D2E/DX2 ! ! D10 D(14,1,6,5) -117.7602 estimate D2E/DX2 ! ! D11 D(14,1,6,10) 29.6207 estimate D2E/DX2 ! ! D12 D(14,1,6,11) 172.5947 estimate D2E/DX2 ! ! D13 D(15,1,6,5) 127.3845 estimate D2E/DX2 ! ! D14 D(15,1,6,10) -85.2345 estimate D2E/DX2 ! ! D15 D(15,1,6,11) 57.7394 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0328 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -179.356 estimate D2E/DX2 ! ! D18 D(16,2,3,4) 179.3005 estimate D2E/DX2 ! ! D19 D(16,2,3,17) -0.0226 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 4.1617 estimate D2E/DX2 ! ! D21 D(2,3,4,18) 127.1585 estimate D2E/DX2 ! ! D22 D(2,3,4,19) -118.4202 estimate D2E/DX2 ! ! D23 D(17,3,4,5) -176.473 estimate D2E/DX2 ! ! D24 D(17,3,4,18) -53.4762 estimate D2E/DX2 ! ! D25 D(17,3,4,19) 60.9451 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -3.9023 estimate D2E/DX2 ! ! D27 D(3,4,5,7) -151.329 estimate D2E/DX2 ! ! D28 D(3,4,5,11) 65.731 estimate D2E/DX2 ! ! D29 D(18,4,5,6) -127.3583 estimate D2E/DX2 ! ! D30 D(18,4,5,7) 85.215 estimate D2E/DX2 ! ! D31 D(18,4,5,11) -57.725 estimate D2E/DX2 ! ! D32 D(19,4,5,6) 117.7999 estimate D2E/DX2 ! ! D33 D(19,4,5,7) -29.6267 estimate D2E/DX2 ! ! D34 D(19,4,5,11) -172.5667 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0218 estimate D2E/DX2 ! ! D36 D(4,5,6,10) -144.9 estimate D2E/DX2 ! ! D37 D(7,5,6,1) 144.9036 estimate D2E/DX2 ! ! D38 D(7,5,6,10) 0.0254 estimate D2E/DX2 ! ! D39 D(4,5,7,8) 152.1004 estimate D2E/DX2 ! ! D40 D(4,5,7,20) 29.9171 estimate D2E/DX2 ! ! D41 D(4,5,7,21) -85.3403 estimate D2E/DX2 ! ! D42 D(6,5,7,8) 4.6805 estimate D2E/DX2 ! ! D43 D(6,5,7,20) -117.5027 estimate D2E/DX2 ! ! D44 D(6,5,7,21) 127.2399 estimate D2E/DX2 ! ! D45 D(11,5,7,8) -64.8355 estimate D2E/DX2 ! ! D46 D(11,5,7,20) 172.9812 estimate D2E/DX2 ! ! D47 D(11,5,7,21) 57.7239 estimate D2E/DX2 ! ! D48 D(4,5,11,12) 4.0645 estimate D2E/DX2 ! ! D49 D(4,5,11,13) 144.426 estimate D2E/DX2 ! ! D50 D(7,5,11,12) -136.5733 estimate D2E/DX2 ! ! D51 D(7,5,11,13) 3.7882 estimate D2E/DX2 ! ! D52 D(1,6,10,9) -152.0996 estimate D2E/DX2 ! ! D53 D(1,6,10,24) -29.9212 estimate D2E/DX2 ! ! D54 D(1,6,10,25) 85.3429 estimate D2E/DX2 ! ! D55 D(5,6,10,9) -4.7199 estimate D2E/DX2 ! ! D56 D(5,6,10,24) 117.4585 estimate D2E/DX2 ! ! D57 D(5,6,10,25) -127.2774 estimate D2E/DX2 ! ! D58 D(11,6,10,9) 64.8014 estimate D2E/DX2 ! ! D59 D(11,6,10,24) -173.0202 estimate D2E/DX2 ! ! D60 D(11,6,10,25) -57.7561 estimate D2E/DX2 ! ! D61 D(1,6,11,12) -4.0047 estimate D2E/DX2 ! ! D62 D(1,6,11,13) -144.4416 estimate D2E/DX2 ! ! D63 D(10,6,11,12) 136.6603 estimate D2E/DX2 ! ! D64 D(10,6,11,13) -3.7767 estimate D2E/DX2 ! ! D65 D(5,7,8,9) -4.969 estimate D2E/DX2 ! ! D66 D(5,7,8,22) 174.907 estimate D2E/DX2 ! ! D67 D(20,7,8,9) 118.1353 estimate D2E/DX2 ! ! D68 D(20,7,8,22) -61.9888 estimate D2E/DX2 ! ! D69 D(21,7,8,9) -127.2328 estimate D2E/DX2 ! ! D70 D(21,7,8,22) 52.6431 estimate D2E/DX2 ! ! D71 D(7,8,9,10) -0.005 estimate D2E/DX2 ! ! D72 D(7,8,9,23) 179.8764 estimate D2E/DX2 ! ! D73 D(22,8,9,10) -179.8727 estimate D2E/DX2 ! ! D74 D(22,8,9,23) 0.0088 estimate D2E/DX2 ! ! D75 D(8,9,10,6) 4.9888 estimate D2E/DX2 ! ! D76 D(8,9,10,24) -118.1223 estimate D2E/DX2 ! ! D77 D(8,9,10,25) 127.2429 estimate D2E/DX2 ! ! D78 D(23,9,10,6) -174.9001 estimate D2E/DX2 ! ! D79 D(23,9,10,24) 61.9888 estimate D2E/DX2 ! ! D80 D(23,9,10,25) -52.646 estimate D2E/DX2 ! ! D81 D(5,11,12,26) 82.6122 estimate D2E/DX2 ! ! D82 D(5,11,12,27) -157.9234 estimate D2E/DX2 ! ! D83 D(5,11,12,28) -37.6504 estimate D2E/DX2 ! ! D84 D(6,11,12,26) 157.7795 estimate D2E/DX2 ! ! D85 D(6,11,12,27) -82.7562 estimate D2E/DX2 ! ! D86 D(6,11,12,28) 37.5169 estimate D2E/DX2 ! ! D87 D(13,11,12,26) -59.7679 estimate D2E/DX2 ! ! D88 D(13,11,12,27) 59.6965 estimate D2E/DX2 ! ! D89 D(13,11,12,28) 179.9696 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 168 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905000 1.705900 -0.010700 2 6 0 -2.012300 1.275100 0.900000 3 6 0 -2.191600 0.030000 1.346900 4 6 0 -1.314600 -1.135200 1.008500 5 6 0 -0.090800 -0.807400 0.164600 6 6 0 0.116500 0.629700 -0.350700 7 6 0 0.336900 -1.985400 -0.698100 8 6 0 1.041700 -1.625500 -1.969100 9 6 0 1.221100 -0.380800 -2.415600 10 6 0 0.746300 0.855500 -1.717300 11 6 0 1.003800 0.079600 0.775200 12 6 0 1.002200 0.583400 2.182100 13 17 0 2.662600 -0.328800 0.304000 14 1 0 -1.366400 2.087800 -0.949900 15 1 0 -0.372800 2.574500 0.436000 16 1 0 -2.697700 2.077300 1.177700 17 1 0 -3.027900 -0.218500 2.001900 18 1 0 -0.978700 -1.632500 1.945000 19 1 0 -1.939900 -1.888400 0.477100 20 1 0 -0.552000 -2.601000 -0.960400 21 1 0 0.997300 -2.645900 -0.091200 22 1 0 1.415900 -2.484200 -2.527600 23 1 0 1.746800 -0.187900 -3.351500 24 1 0 0.020200 1.369900 -2.385200 25 1 0 1.603000 1.557600 -1.599200 26 1 0 1.394000 -0.175000 2.875300 27 1 0 1.633800 1.477600 2.284200 28 1 0 -0.006100 0.853300 2.527400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497023 0.000000 3 C 2.511386 1.334969 0.000000 4 C 3.046045 2.511594 1.497109 0.000000 5 C 2.647703 2.927419 2.551947 1.522270 0.000000 6 C 1.522258 2.551976 2.927253 2.647705 1.540702 7 C 3.954811 4.324757 3.825856 2.522454 1.521467 8 C 4.327031 5.096286 4.918411 3.828661 2.550396 9 C 3.828598 4.918342 5.096242 4.327049 2.925833 10 C 2.522391 3.825728 4.324584 3.954767 2.647172 11 C 2.627928 3.246791 3.246518 2.627765 1.535497 12 C 3.115412 3.348050 3.347263 3.114239 2.683147 13 Cl 4.119079 4.978193 4.977915 4.118825 2.798160 14 H 1.113927 2.121273 3.192301 3.771703 3.354318 15 H 1.112315 2.142824 3.257645 3.869964 3.404472 16 H 2.182660 1.091062 2.115704 3.501678 4.017934 17 H 3.501511 2.115767 1.090951 2.182333 3.514119 18 H 3.869769 3.257989 2.143072 1.112281 2.153829 19 H 3.771997 3.192463 2.121359 1.113865 2.164576 20 H 4.424469 4.540673 3.864464 2.570349 2.166871 21 H 4.750094 5.041271 4.404277 2.972614 2.151622 22 H 5.410943 6.134601 5.860632 4.666844 3.511374 23 H 4.666848 5.860585 6.134610 5.411021 4.015409 24 H 2.570436 3.864270 4.540480 4.424298 3.354763 25 H 2.972438 4.404112 5.041037 4.750122 3.401937 26 H 4.141519 4.196127 3.903147 3.426870 3.154751 27 H 3.429897 3.905261 4.196160 4.140917 3.562046 28 H 2.824341 2.617477 2.616833 2.823714 2.889277 6 7 8 9 10 6 C 0.000000 7 C 2.647265 0.000000 8 C 2.925943 1.497235 0.000000 9 C 2.550503 2.511246 1.334475 0.000000 10 C 1.521588 3.045832 2.511180 1.497163 0.000000 11 C 1.535435 2.622898 3.231097 3.231160 2.623144 12 C 2.683595 3.916237 4.702474 4.702812 3.917249 13 Cl 2.798210 3.026121 3.078268 3.078449 3.026620 14 H 2.164276 4.422171 4.541620 3.864896 2.563390 15 H 2.154196 4.752110 5.042352 4.405217 2.973894 16 H 3.514438 5.406751 6.131573 5.857564 4.662076 17 H 4.017639 4.661954 5.857485 6.131448 5.406525 18 H 3.404005 2.973436 4.404798 5.041895 4.751653 19 H 3.354827 2.564044 3.865611 4.542300 4.422674 20 H 3.355004 1.112613 2.123430 3.192300 3.769068 21 H 3.401868 1.113874 2.137685 3.253245 3.868721 22 H 4.015434 2.181768 1.090557 2.115368 3.501221 23 H 3.511574 3.501336 2.115393 1.090633 2.181810 24 H 2.167109 3.768905 3.192025 2.123213 1.112618 25 H 2.151612 3.868829 3.253307 2.137698 1.113924 26 H 3.561829 4.142969 5.069150 5.297723 4.751149 27 H 3.156554 4.750624 5.298148 5.070709 4.145681 28 H 2.889375 4.310420 5.240310 5.240446 4.310869 11 12 13 14 15 11 C 0.000000 12 C 1.494384 0.000000 13 Cl 1.772128 2.667639 0.000000 14 H 3.553405 4.205105 4.862619 0.000000 15 H 2.869601 2.983952 4.202407 1.773369 0.000000 16 H 4.225389 4.114586 5.940159 2.509811 2.490479 17 H 4.224720 4.113055 5.939429 4.097893 4.159621 18 H 2.868802 2.981676 4.201378 4.729840 4.510326 19 H 3.553485 4.203900 4.862646 4.263261 4.730219 20 H 3.552244 4.736164 4.134641 4.759013 5.363567 21 H 2.859902 3.949215 2.880687 5.360257 5.422886 22 H 4.201355 5.635831 3.770672 5.579741 6.129667 23 H 4.201578 5.636494 3.771104 4.542962 5.144775 24 H 3.552530 4.737419 4.135173 2.120879 3.092682 25 H 2.860297 3.950729 2.881567 3.085456 3.013289 26 H 2.151162 1.099638 2.871338 5.231847 4.078176 27 H 2.151368 1.099517 2.871011 4.453420 2.940319 28 H 2.165344 1.099430 3.669173 3.932686 2.733304 16 17 18 19 20 16 H 0.000000 17 H 2.461511 0.000000 18 H 4.160087 2.490352 0.000000 19 H 4.097789 2.509447 1.773167 0.000000 20 H 5.573329 4.536696 3.092154 2.121431 0.000000 21 H 6.129580 5.145442 3.012917 3.086084 1.777035 22 H 7.173440 6.737739 5.144284 4.543632 2.518410 23 H 6.737831 7.173394 6.129285 5.580469 4.101816 24 H 4.536701 5.573201 5.363100 4.759335 4.257407 25 H 5.145608 6.129249 5.422478 5.360791 4.727160 26 H 4.969578 4.507540 2.935893 4.449943 4.938116 27 H 4.510640 4.968692 4.075897 5.231338 5.651560 28 H 3.250319 3.249028 2.732095 3.931950 4.939124 21 22 23 24 25 21 H 0.000000 22 H 2.477381 0.000000 23 H 4.151273 2.461971 0.000000 24 H 4.726924 4.101505 2.518258 0.000000 25 H 4.506700 4.151275 2.477500 1.777156 0.000000 26 H 3.881087 5.875731 6.236800 5.652159 4.802784 27 H 4.801136 6.236727 5.877735 4.941518 3.884346 28 H 4.484225 6.222059 6.222397 4.939758 4.484871 26 27 28 26 H 0.000000 27 H 1.771437 0.000000 28 H 1.771642 1.771488 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524601 -0.440994 -1.522612 2 6 0 -2.752365 -0.483142 -0.667102 3 6 0 -2.752303 -0.481190 0.667865 4 6 0 -1.524537 -0.437246 1.523431 5 6 0 -0.209396 -0.292744 0.770549 6 6 0 -0.209466 -0.294387 -0.770152 7 6 0 0.949654 -0.928322 1.523879 8 6 0 2.075409 -1.421378 0.668729 9 6 0 2.075335 -1.423036 -0.665746 10 6 0 0.949494 -0.932229 -1.521950 11 6 0 0.053655 1.008356 -0.001263 12 6 0 -0.855569 2.194314 -0.001645 13 17 0 1.736486 1.563799 -0.001780 14 1 0 -1.501169 -1.374542 -2.129879 15 1 0 -1.610696 0.390950 -2.255892 16 1 0 -3.685837 -0.527840 -1.230171 17 1 0 -3.685499 -0.523860 1.231336 18 1 0 -1.610009 0.396722 2.254430 19 1 0 -1.501601 -1.368983 2.133379 20 1 0 0.578863 -1.783872 2.130886 21 1 0 1.346084 -0.185671 2.253281 22 1 0 2.931721 -1.792530 1.232901 23 1 0 2.931620 -1.795761 -1.229068 24 1 0 0.578714 -1.789515 -2.126517 25 1 0 1.345773 -0.191453 -2.253415 26 1 0 -0.686841 2.823597 0.884209 27 1 0 -0.686597 2.823701 -0.887229 28 1 0 -1.916650 1.906472 -0.001887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0826187 0.6872356 0.6198304 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 946.9773716222 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.299252715 A.U. after 14 cycles Convg = 0.8254D-08 -V/T = 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.49937 -10.24147 -10.20258 -10.20246 -10.19019 Alpha occ. eigenvalues -- -10.19017 -10.18397 -10.18340 -10.18338 -10.18317 Alpha occ. eigenvalues -- -10.17680 -10.17127 -10.17047 -9.43439 -7.19774 Alpha occ. eigenvalues -- -7.18701 -7.18661 -0.91693 -0.83159 -0.80427 Alpha occ. eigenvalues -- -0.77718 -0.77071 -0.72043 -0.71910 -0.66634 Alpha occ. eigenvalues -- -0.64280 -0.59259 -0.53346 -0.50947 -0.50267 Alpha occ. eigenvalues -- -0.48103 -0.47753 -0.46559 -0.44631 -0.43725 Alpha occ. eigenvalues -- -0.43593 -0.40615 -0.40078 -0.39717 -0.39453 Alpha occ. eigenvalues -- -0.38075 -0.38011 -0.36726 -0.36238 -0.35075 Alpha occ. eigenvalues -- -0.31893 -0.29751 -0.29521 -0.27333 -0.25178 Alpha occ. eigenvalues -- -0.24190 -0.22387 Alpha virt. eigenvalues -- 0.02229 0.04141 0.04851 0.08081 0.09777 Alpha virt. eigenvalues -- 0.11107 0.11249 0.11867 0.13881 0.15880 Alpha virt. eigenvalues -- 0.16058 0.16271 0.16480 0.16532 0.18139 Alpha virt. eigenvalues -- 0.18323 0.19019 0.20700 0.20853 0.21931 Alpha virt. eigenvalues -- 0.22518 0.23343 0.25821 0.27453 0.28138 Alpha virt. eigenvalues -- 0.28540 0.30072 0.30527 0.35155 0.42288 Alpha virt. eigenvalues -- 0.42678 0.46711 0.48142 0.50153 0.51441 Alpha virt. eigenvalues -- 0.52322 0.52376 0.52995 0.53705 0.56020 Alpha virt. eigenvalues -- 0.56119 0.59348 0.60756 0.60966 0.62514 Alpha virt. eigenvalues -- 0.63462 0.64686 0.65874 0.66289 0.67725 Alpha virt. eigenvalues -- 0.68150 0.68841 0.71248 0.72220 0.73108 Alpha virt. eigenvalues -- 0.73779 0.75998 0.77921 0.78825 0.79867 Alpha virt. eigenvalues -- 0.81319 0.84071 0.85118 0.88678 0.89309 Alpha virt. eigenvalues -- 0.90257 0.91167 0.91459 0.92924 0.93685 Alpha virt. eigenvalues -- 0.95820 0.95844 0.97437 0.97504 0.97578 Alpha virt. eigenvalues -- 0.98814 0.98883 1.00934 1.01927 1.01994 Alpha virt. eigenvalues -- 1.05880 1.08007 1.09974 1.15625 1.17140 Alpha virt. eigenvalues -- 1.18396 1.21339 1.22065 1.25213 1.28294 Alpha virt. eigenvalues -- 1.32975 1.42025 1.42064 1.51864 1.56142 Alpha virt. eigenvalues -- 1.62770 1.72415 1.83193 2.09391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162467 0.334901 -0.048836 -0.030142 -0.028500 0.309366 2 C 0.334901 4.929401 0.677799 -0.048826 -0.006761 -0.047816 3 C -0.048836 0.677799 4.929383 0.334939 -0.047819 -0.006762 4 C -0.030142 -0.048826 0.334939 5.162403 0.309380 -0.028512 5 C -0.028500 -0.006761 -0.047819 0.309380 5.504651 0.163896 6 C 0.309366 -0.047816 -0.006762 -0.028512 0.163896 5.504534 7 C 0.002403 0.000587 0.003444 -0.029929 0.319413 -0.025019 8 C 0.000664 -0.000017 -0.000179 0.003472 -0.044924 -0.005154 9 C 0.003474 -0.000179 -0.000017 0.000664 -0.005152 -0.044930 10 C -0.029922 0.003444 0.000587 0.002405 -0.025035 0.319392 11 C -0.022282 0.001255 0.001256 -0.022297 0.013678 0.013555 12 C -0.004828 -0.008051 -0.008059 -0.004841 -0.034596 -0.034541 13 Cl 0.002625 -0.000177 -0.000177 0.002629 -0.064890 -0.064871 14 H 0.370164 -0.037739 -0.000392 0.000924 -0.001974 -0.042292 15 H 0.359341 -0.040174 0.000411 0.000399 0.006401 -0.037159 16 H -0.050667 0.361247 -0.036973 0.005994 0.000074 0.005109 17 H 0.005996 -0.036970 0.361243 -0.050699 0.005113 0.000074 18 H 0.000399 0.000415 -0.040143 0.359316 -0.037211 0.006410 19 H 0.000922 -0.000397 -0.037725 0.370185 -0.042251 -0.001973 20 H 0.000034 0.000021 0.000463 -0.007546 -0.042793 -0.001875 21 H -0.000173 -0.000011 -0.000108 -0.000588 -0.037375 0.006130 22 H 0.000000 0.000000 0.000003 -0.000150 0.005000 0.000090 23 H -0.000150 0.000003 0.000000 0.000000 0.000089 0.004999 24 H -0.007553 0.000463 0.000021 0.000034 -0.001878 -0.042753 25 H -0.000591 -0.000108 -0.000011 -0.000173 0.006129 -0.037378 26 H 0.000068 0.000017 0.000252 0.000609 -0.007063 0.006357 27 H 0.000610 0.000251 0.000018 0.000069 0.006353 -0.007031 28 H -0.001015 0.008825 0.008834 -0.001015 -0.003434 -0.003439 7 8 9 10 11 12 1 C 0.002403 0.000664 0.003474 -0.029922 -0.022282 -0.004828 2 C 0.000587 -0.000017 -0.000179 0.003444 0.001255 -0.008051 3 C 0.003444 -0.000179 -0.000017 0.000587 0.001256 -0.008059 4 C -0.029929 0.003472 0.000664 0.002405 -0.022297 -0.004841 5 C 0.319413 -0.044924 -0.005152 -0.025035 0.013678 -0.034596 6 C -0.025019 -0.005154 -0.044930 0.319392 0.013555 -0.034541 7 C 5.156234 0.338707 -0.048372 -0.032282 -0.027368 0.001207 8 C 0.338707 4.908068 0.693114 -0.048367 -0.002925 -0.000149 9 C -0.048372 0.693114 4.908143 0.338681 -0.002921 -0.000149 10 C -0.032282 -0.048367 0.338681 5.156252 -0.027311 0.001206 11 C -0.027368 -0.002925 -0.002921 -0.027311 5.925663 0.310073 12 C 0.001207 -0.000149 -0.000149 0.001206 0.310073 5.153227 13 Cl -0.005262 -0.013429 -0.013420 -0.005250 0.252566 -0.088499 14 H 0.000050 0.000009 0.000494 -0.007846 0.005622 -0.000061 15 H -0.000149 -0.000013 -0.000121 0.000025 -0.015033 0.004655 16 H 0.000000 0.000000 0.000002 -0.000134 -0.000024 -0.000037 17 H -0.000134 0.000002 0.000000 0.000000 -0.000024 -0.000037 18 H 0.000030 -0.000121 -0.000013 -0.000149 -0.015064 0.004670 19 H -0.007836 0.000493 0.000009 0.000050 0.005622 -0.000061 20 H 0.365600 -0.037490 -0.000491 0.000931 0.006144 -0.000067 21 H 0.360489 -0.040094 0.000175 0.000487 -0.015473 0.000414 22 H -0.051525 0.360177 -0.035387 0.006173 0.000091 0.000005 23 H 0.006172 -0.035382 0.360175 -0.051523 0.000091 0.000005 24 H 0.000932 -0.000493 -0.037522 0.365596 0.006137 -0.000067 25 H 0.000488 0.000176 -0.040093 0.360465 -0.015449 0.000412 26 H 0.000249 0.000001 0.000001 -0.000097 -0.036926 0.372564 27 H -0.000097 0.000001 0.000001 0.000247 -0.036890 0.372550 28 H 0.000071 0.000002 0.000002 0.000072 -0.027446 0.353652 13 14 15 16 17 18 1 C 0.002625 0.370164 0.359341 -0.050667 0.005996 0.000399 2 C -0.000177 -0.037739 -0.040174 0.361247 -0.036970 0.000415 3 C -0.000177 -0.000392 0.000411 -0.036973 0.361243 -0.040143 4 C 0.002629 0.000924 0.000399 0.005994 -0.050699 0.359316 5 C -0.064890 -0.001974 0.006401 0.000074 0.005113 -0.037211 6 C -0.064871 -0.042292 -0.037159 0.005109 0.000074 0.006410 7 C -0.005262 0.000050 -0.000149 0.000000 -0.000134 0.000030 8 C -0.013429 0.000009 -0.000013 0.000000 0.000002 -0.000121 9 C -0.013420 0.000494 -0.000121 0.000002 0.000000 -0.000013 10 C -0.005250 -0.007846 0.000025 -0.000134 0.000000 -0.000149 11 C 0.252566 0.005622 -0.015033 -0.000024 -0.000024 -0.015064 12 C -0.088499 -0.000061 0.004655 -0.000037 -0.000037 0.004670 13 Cl 16.923079 -0.000133 0.000392 0.000004 0.000004 0.000393 14 H -0.000133 0.599414 -0.040184 -0.000965 -0.000143 -0.000028 15 H 0.000392 -0.040184 0.619366 -0.001590 -0.000134 0.000101 16 H 0.000004 -0.000965 -0.001590 0.609788 -0.007786 -0.000134 17 H 0.000004 -0.000143 -0.000134 -0.007786 0.609838 -0.001586 18 H 0.000393 -0.000028 0.000101 -0.000134 -0.001586 0.619446 19 H -0.000133 0.000055 -0.000028 -0.000143 -0.000967 -0.040214 20 H 0.000562 -0.000006 0.000000 0.000000 -0.000021 -0.000142 21 H 0.006745 0.000001 0.000005 0.000000 0.000004 0.001178 22 H 0.000279 0.000000 0.000000 0.000000 0.000000 0.000004 23 H 0.000279 -0.000021 0.000004 0.000000 0.000000 0.000000 24 H 0.000560 0.007854 -0.000140 -0.000021 0.000000 0.000000 25 H 0.006739 -0.000194 0.001177 0.000004 0.000000 0.000005 26 H -0.000190 0.000000 -0.000104 -0.000002 0.000002 0.000542 27 H -0.000197 -0.000035 0.000529 0.000002 -0.000002 -0.000105 28 H 0.005309 0.000239 -0.001503 0.000059 0.000058 -0.001511 19 20 21 22 23 24 1 C 0.000922 0.000034 -0.000173 0.000000 -0.000150 -0.007553 2 C -0.000397 0.000021 -0.000011 0.000000 0.000003 0.000463 3 C -0.037725 0.000463 -0.000108 0.000003 0.000000 0.000021 4 C 0.370185 -0.007546 -0.000588 -0.000150 0.000000 0.000034 5 C -0.042251 -0.042793 -0.037375 0.005000 0.000089 -0.001878 6 C -0.001973 -0.001875 0.006130 0.000090 0.004999 -0.042753 7 C -0.007836 0.365600 0.360489 -0.051525 0.006172 0.000932 8 C 0.000493 -0.037490 -0.040094 0.360177 -0.035382 -0.000493 9 C 0.000009 -0.000491 0.000175 -0.035387 0.360175 -0.037522 10 C 0.000050 0.000931 0.000487 0.006173 -0.051523 0.365596 11 C 0.005622 0.006144 -0.015473 0.000091 0.000091 0.006137 12 C -0.000061 -0.000067 0.000414 0.000005 0.000005 -0.000067 13 Cl -0.000133 0.000562 0.006745 0.000279 0.000279 0.000560 14 H 0.000055 -0.000006 0.000001 0.000000 -0.000021 0.007854 15 H -0.000028 0.000000 0.000005 0.000000 0.000004 -0.000140 16 H -0.000143 0.000000 0.000000 0.000000 0.000000 -0.000021 17 H -0.000967 -0.000021 0.000004 0.000000 0.000000 0.000000 18 H -0.040214 -0.000142 0.001178 0.000004 0.000000 0.000000 19 H 0.599361 0.007849 -0.000195 -0.000021 0.000000 -0.000006 20 H 0.007849 0.610537 -0.040375 -0.000643 -0.000141 0.000063 21 H -0.000195 -0.040375 0.608751 -0.001702 -0.000135 -0.000031 22 H -0.000021 -0.000643 -0.001702 0.614950 -0.007918 -0.000141 23 H 0.000000 -0.000141 -0.000135 -0.007918 0.614938 -0.000641 24 H -0.000006 0.000063 -0.000031 -0.000141 -0.000641 0.610506 25 H 0.000001 -0.000031 0.000107 -0.000135 -0.001706 -0.040355 26 H -0.000035 -0.000008 0.000024 0.000000 0.000000 0.000002 27 H 0.000000 0.000002 -0.000016 0.000000 0.000000 -0.000008 28 H 0.000240 0.000000 -0.000015 0.000000 0.000000 0.000000 25 26 27 28 1 C -0.000591 0.000068 0.000610 -0.001015 2 C -0.000108 0.000017 0.000251 0.008825 3 C -0.000011 0.000252 0.000018 0.008834 4 C -0.000173 0.000609 0.000069 -0.001015 5 C 0.006129 -0.007063 0.006353 -0.003434 6 C -0.037378 0.006357 -0.007031 -0.003439 7 C 0.000488 0.000249 -0.000097 0.000071 8 C 0.000176 0.000001 0.000001 0.000002 9 C -0.040093 0.000001 0.000001 0.000002 10 C 0.360465 -0.000097 0.000247 0.000072 11 C -0.015449 -0.036926 -0.036890 -0.027446 12 C 0.000412 0.372564 0.372550 0.353652 13 Cl 0.006739 -0.000190 -0.000197 0.005309 14 H -0.000194 0.000000 -0.000035 0.000239 15 H 0.001177 -0.000104 0.000529 -0.001503 16 H 0.000004 -0.000002 0.000002 0.000059 17 H 0.000000 0.000002 -0.000002 0.000058 18 H 0.000005 0.000542 -0.000105 -0.001511 19 H 0.000001 -0.000035 0.000000 0.000240 20 H -0.000031 -0.000008 0.000002 0.000000 21 H 0.000107 0.000024 -0.000016 -0.000015 22 H -0.000135 0.000000 0.000000 0.000000 23 H -0.001706 0.000000 0.000000 0.000000 24 H -0.040355 0.000002 -0.000008 0.000000 25 H 0.608760 -0.000016 0.000023 -0.000015 26 H -0.000016 0.575248 -0.034684 -0.028819 27 H 0.000023 -0.034684 0.575177 -0.028812 28 H -0.000015 -0.028819 -0.028812 0.565379 Mulliken atomic charges: 1 1 C -0.328775 2 C -0.091404 3 C -0.091453 4 C -0.328704 5 C 0.091478 6 C 0.091591 7 C -0.328105 8 C -0.076150 9 C -0.076170 10 C -0.328099 11 C -0.274318 12 C -0.390596 13 Cl 0.054463 14 H 0.147185 15 H 0.143526 16 H 0.116193 17 H 0.116168 18 H 0.143510 19 H 0.147197 20 H 0.139424 21 H 0.151780 22 H 0.110851 23 H 0.110861 24 H 0.139441 25 H 0.151769 26 H 0.152009 27 H 0.152044 28 H 0.154283 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038063 2 C 0.024789 3 C 0.024715 4 C -0.037997 5 C 0.091478 6 C 0.091591 7 C -0.036901 8 C 0.034701 9 C 0.034691 10 C -0.036889 11 C -0.274318 12 C 0.067740 13 Cl 0.054463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2240.3385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9896 Y= -0.9758 Z= 0.0014 Tot= 2.2160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9142 YY= -87.7021 ZZ= -80.2549 XY= -3.6110 XZ= 0.0047 YZ= 0.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2905 YY= -3.0784 ZZ= 4.3689 XY= -3.6110 XZ= 0.0047 YZ= 0.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0083 YYY= 11.2921 ZZZ= 0.0143 XYY= -1.1159 XXY= -5.4247 XXZ= 0.0051 XZZ= 0.3223 YZZ= -2.4879 YYZ= -0.0226 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1503.8628 YYYY= -846.1724 ZZZZ= -662.0235 XXXY= 0.7517 XXXZ= 0.0164 YYYX= 2.7383 YYYZ= 0.0547 ZZZX= -0.0070 ZZZY= -0.0402 XXYY= -408.4361 XXZZ= -347.3922 YYZZ= -237.7909 XXYZ= 0.0468 YYXZ= -0.0021 ZZXY= 0.9203 N-N= 9.469773716222D+02 E-N=-4.068589232030D+03 KE= 9.231193095409D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367409 0.008476564 0.000294056 2 6 -0.005402197 0.006784590 0.002247457 3 6 -0.006661632 -0.002365303 0.005472073 4 6 -0.000693144 -0.006347708 0.005672652 5 6 -0.002472826 -0.000203601 -0.001148048 6 6 -0.002453338 0.000041917 -0.001299450 7 6 0.002331402 -0.008726429 0.001222885 8 6 -0.000081288 -0.005545151 -0.007662410 9 6 0.000650796 -0.000707254 -0.009462220 10 6 0.004594053 0.006687053 -0.004213043 11 6 -0.035493575 0.003431479 -0.004637450 12 6 -0.006437593 0.006575986 0.015862897 13 17 0.047774432 -0.007085719 -0.000580428 14 1 0.004762713 -0.002709516 0.006707981 15 1 -0.004266095 -0.002623639 -0.003195162 16 1 -0.001373375 -0.003611247 0.001699985 17 1 -0.000357696 0.004096138 -0.001037952 18 1 -0.003774518 0.001023656 -0.004452649 19 1 0.005866671 0.004997822 0.003884015 20 1 0.005469169 0.004738066 0.003269523 21 1 -0.004990312 0.002387465 -0.004414816 22 1 0.000860423 0.003398020 -0.002153162 23 1 -0.000234916 -0.004074318 0.000575726 24 1 0.004373496 -0.002816448 0.006020136 25 1 -0.005827107 -0.003283893 -0.002405787 26 1 -0.000124545 0.000990887 -0.002405110 27 1 -0.000541672 -0.002145985 -0.001282269 28 1 0.003135266 -0.001383431 -0.002579427 ------------------------------------------------------------------- Cartesian Forces: Max 0.047774432 RMS 0.007852328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046502227 RMS 0.005100328 Search for a local minimum. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00608 0.00615 0.00840 0.00894 0.01060 Eigenvalues --- 0.01455 0.01470 0.01714 0.01774 0.01929 Eigenvalues --- 0.01976 0.02590 0.02669 0.03079 0.03325 Eigenvalues --- 0.03887 0.03917 0.04101 0.05477 0.05680 Eigenvalues --- 0.05682 0.05740 0.05753 0.05811 0.06797 Eigenvalues --- 0.09076 0.09750 0.09891 0.09896 0.09906 Eigenvalues --- 0.09912 0.10312 0.10403 0.11345 0.11636 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16268 0.18347 0.18530 Eigenvalues --- 0.18825 0.21423 0.21982 0.21994 0.22911 Eigenvalues --- 0.28179 0.28441 0.29154 0.29245 0.29634 Eigenvalues --- 0.29872 0.32026 0.32087 0.32096 0.32180 Eigenvalues --- 0.32188 0.32188 0.32193 0.32194 0.32324 Eigenvalues --- 0.32325 0.32356 0.32360 0.32974 0.33722 Eigenvalues --- 0.33736 0.33745 0.34690 0.34703 0.34740 Eigenvalues --- 0.34748 0.55333 0.55723 RFO step: Lambda=-2.08882156D-02 EMin= 6.07873574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07712508 RMS(Int)= 0.00234563 Iteration 2 RMS(Cart)= 0.00359985 RMS(Int)= 0.00033434 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00033419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82896 0.00687 0.00000 0.02191 0.02173 2.85069 R2 2.87665 0.00919 0.00000 0.02648 0.02664 2.90329 R3 2.10502 -0.00855 0.00000 -0.02495 -0.02495 2.08006 R4 2.10197 -0.00538 0.00000 -0.01561 -0.01561 2.08636 R5 2.52273 0.00063 0.00000 0.00323 0.00290 2.52563 R6 2.06181 -0.00136 0.00000 -0.00370 -0.00370 2.05811 R7 2.82913 0.00681 0.00000 0.02176 0.02158 2.85070 R8 2.06160 -0.00128 0.00000 -0.00349 -0.00349 2.05811 R9 2.87667 0.00918 0.00000 0.02645 0.02661 2.90329 R10 2.10191 -0.00535 0.00000 -0.01553 -0.01553 2.08637 R11 2.10490 -0.00852 0.00000 -0.02486 -0.02486 2.08004 R12 2.91151 0.00034 0.00000 0.00324 0.00208 2.91359 R13 2.87516 0.00879 0.00000 0.03145 0.03144 2.90660 R14 2.90167 0.00408 0.00000 0.01447 0.01520 2.91687 R15 2.87538 0.00874 0.00000 0.03128 0.03127 2.90666 R16 2.90155 0.00406 0.00000 0.01436 0.01510 2.91665 R17 2.82936 0.00891 0.00000 0.02110 0.02111 2.85047 R18 2.10253 -0.00777 0.00000 -0.02257 -0.02257 2.07997 R19 2.10492 -0.00678 0.00000 -0.01976 -0.01976 2.08515 R20 2.52179 0.00128 0.00000 -0.00245 -0.00243 2.51936 R21 2.06085 -0.00128 0.00000 -0.00347 -0.00347 2.05739 R22 2.82923 0.00896 0.00000 0.02123 0.02124 2.85047 R23 2.06100 -0.00133 0.00000 -0.00360 -0.00360 2.05739 R24 2.10254 -0.00778 0.00000 -0.02259 -0.02259 2.07995 R25 2.10501 -0.00680 0.00000 -0.01984 -0.01984 2.08517 R26 2.82398 0.01042 0.00000 0.02971 0.02971 2.85369 R27 3.34884 0.04650 0.00000 0.15232 0.15232 3.50115 R28 2.07801 -0.00225 0.00000 -0.00627 -0.00627 2.07174 R29 2.07779 -0.00218 0.00000 -0.00608 -0.00608 2.07170 R30 2.07762 -0.00401 0.00000 -0.01120 -0.01120 2.06642 A1 2.01393 0.00431 0.00000 0.01383 0.01408 2.02802 A2 1.88094 -0.00041 0.00000 -0.00056 -0.00061 1.88033 A3 1.91167 -0.00210 0.00000 -0.00251 -0.00283 1.90884 A4 1.90924 -0.00262 0.00000 -0.01505 -0.01507 1.89416 A5 1.89727 0.00073 0.00000 0.01350 0.01329 1.91056 A6 1.84322 -0.00032 0.00000 -0.01178 -0.01170 1.83152 A7 2.17900 -0.00209 0.00000 -0.00675 -0.00695 2.17205 A8 1.99096 0.00516 0.00000 0.02610 0.02619 2.01715 A9 2.11317 -0.00307 0.00000 -0.01940 -0.01931 2.09386 A10 2.17920 -0.00214 0.00000 -0.00695 -0.00715 2.17205 A11 2.11344 -0.00309 0.00000 -0.01956 -0.01947 2.09397 A12 1.99050 0.00523 0.00000 0.02645 0.02654 2.01704 A13 2.01379 0.00435 0.00000 0.01397 0.01422 2.02802 A14 1.91194 -0.00215 0.00000 -0.00274 -0.00307 1.90887 A15 1.88102 -0.00041 0.00000 -0.00066 -0.00071 1.88031 A16 1.89679 0.00077 0.00000 0.01390 0.01370 1.91049 A17 1.90969 -0.00267 0.00000 -0.01542 -0.01544 1.89425 A18 1.84303 -0.00031 0.00000 -0.01163 -0.01154 1.83149 A19 2.08798 -0.00215 0.00000 -0.00660 -0.00669 2.08130 A20 1.95369 0.00275 0.00000 0.00785 0.00764 1.96133 A21 2.06808 -0.00770 0.00000 -0.04481 -0.04496 2.02311 A22 2.08831 -0.00086 0.00000 -0.01241 -0.01234 2.07597 A23 2.06274 0.00579 0.00000 0.05087 0.05122 2.11396 A24 2.08799 -0.00215 0.00000 -0.00661 -0.00669 2.08131 A25 1.95351 0.00276 0.00000 0.00793 0.00773 1.96124 A26 2.06837 -0.00771 0.00000 -0.04493 -0.04508 2.02328 A27 2.08806 -0.00087 0.00000 -0.01231 -0.01224 2.07581 A28 2.06299 0.00577 0.00000 0.05067 0.05102 2.11401 A29 2.01259 0.00246 0.00000 0.02641 0.02570 2.03828 A30 1.91503 -0.00252 0.00000 -0.03224 -0.03201 1.88302 A31 1.89319 0.00079 0.00000 0.01710 0.01661 1.90980 A32 1.88489 -0.00112 0.00000 -0.01613 -0.01573 1.86916 A33 1.90284 0.00045 0.00000 0.01188 0.01110 1.91393 A34 1.84838 -0.00026 0.00000 -0.00991 -0.00976 1.83862 A35 2.17915 -0.00148 0.00000 -0.01063 -0.01089 2.16827 A36 1.98995 0.00477 0.00000 0.02757 0.02768 2.01764 A37 2.11408 -0.00329 0.00000 -0.01696 -0.01685 2.09723 A38 2.17915 -0.00146 0.00000 -0.01058 -0.01084 2.16831 A39 2.11401 -0.00329 0.00000 -0.01694 -0.01682 2.09718 A40 1.99002 0.00475 0.00000 0.02750 0.02762 2.01764 A41 2.01267 0.00246 0.00000 0.02637 0.02565 2.03832 A42 1.91520 -0.00255 0.00000 -0.03246 -0.03224 1.88297 A43 1.89298 0.00080 0.00000 0.01725 0.01676 1.90974 A44 1.88468 -0.00110 0.00000 -0.01598 -0.01558 1.86910 A45 1.90289 0.00045 0.00000 0.01192 0.01114 1.91403 A46 1.84850 -0.00027 0.00000 -0.00999 -0.00984 1.83865 A47 2.17531 -0.00151 0.00000 -0.03455 -0.03507 2.14024 A48 2.01353 0.00905 0.00000 0.06693 0.06613 2.07967 A49 2.17602 -0.00154 0.00000 -0.03497 -0.03549 2.14053 A50 2.01365 0.00905 0.00000 0.06678 0.06597 2.07962 A51 1.90607 -0.00833 0.00000 -0.03465 -0.03359 1.87247 A52 1.93970 -0.00115 0.00000 -0.00678 -0.00681 1.93289 A53 1.94012 -0.00119 0.00000 -0.00703 -0.00706 1.93306 A54 1.95998 -0.00142 0.00000 -0.00697 -0.00699 1.95299 A55 1.87307 0.00093 0.00000 0.00343 0.00339 1.87646 A56 1.87349 0.00154 0.00000 0.00937 0.00936 1.88284 A57 1.87340 0.00156 0.00000 0.00944 0.00943 1.88283 D1 -0.07202 0.00098 0.00000 0.00679 0.00671 -0.06531 D2 3.08049 0.00116 0.00000 0.01294 0.01294 3.09343 D3 2.06688 0.00020 0.00000 -0.00377 -0.00379 2.06309 D4 -1.06380 0.00039 0.00000 0.00238 0.00244 -1.06136 D5 -2.21923 -0.00148 0.00000 -0.01924 -0.01931 -2.23854 D6 0.93327 -0.00129 0.00000 -0.01309 -0.01307 0.92020 D7 0.06845 -0.00092 0.00000 -0.00655 -0.00649 0.06196 D8 2.64073 -0.00153 0.00000 -0.02861 -0.02859 2.61214 D9 -1.14709 0.00209 0.00000 0.01135 0.01101 -1.13608 D10 -2.05530 -0.00140 0.00000 -0.00393 -0.00381 -2.05912 D11 0.51698 -0.00201 0.00000 -0.02599 -0.02592 0.49106 D12 3.01235 0.00161 0.00000 0.01397 0.01369 3.02603 D13 2.22328 0.00000 0.00000 0.01079 0.01103 2.23431 D14 -1.48762 -0.00062 0.00000 -0.01127 -0.01108 -1.49870 D15 1.00774 0.00301 0.00000 0.02869 0.02853 1.03627 D16 -0.00057 0.00002 0.00000 0.00034 0.00034 -0.00023 D17 -3.13035 0.00017 0.00000 0.00653 0.00646 -3.12389 D18 3.12938 -0.00013 0.00000 -0.00595 -0.00588 3.12351 D19 -0.00040 0.00002 0.00000 0.00025 0.00024 -0.00015 D20 0.07264 -0.00100 0.00000 -0.00720 -0.00713 0.06551 D21 2.21933 0.00149 0.00000 0.01928 0.01934 2.23868 D22 -2.06682 -0.00019 0.00000 0.00382 0.00384 -2.06299 D23 -3.08003 -0.00118 0.00000 -0.01327 -0.01327 -3.09331 D24 -0.93334 0.00131 0.00000 0.01322 0.01320 -0.92014 D25 1.06369 -0.00037 0.00000 -0.00225 -0.00231 1.06139 D26 -0.06811 0.00091 0.00000 0.00651 0.00644 -0.06167 D27 -2.64119 0.00154 0.00000 0.02894 0.02892 -2.61227 D28 1.14722 -0.00211 0.00000 -0.01142 -0.01108 1.13614 D29 -2.22282 0.00001 0.00000 -0.01094 -0.01119 -2.23401 D30 1.48728 0.00063 0.00000 0.01149 0.01129 1.49857 D31 -1.00749 -0.00301 0.00000 -0.02886 -0.02871 -1.03620 D32 2.05600 0.00139 0.00000 0.00357 0.00345 2.05945 D33 -0.51708 0.00201 0.00000 0.02600 0.02592 -0.49116 D34 -3.01186 -0.00163 0.00000 -0.01436 -0.01407 -3.02593 D35 -0.00038 0.00001 0.00000 0.00012 0.00012 -0.00026 D36 -2.52898 -0.00045 0.00000 0.01719 0.01709 -2.51189 D37 2.52905 0.00045 0.00000 -0.01735 -0.01725 2.51179 D38 0.00044 -0.00001 0.00000 -0.00028 -0.00028 0.00017 D39 2.65465 -0.00250 0.00000 -0.06319 -0.06359 2.59107 D40 0.52215 -0.00081 0.00000 -0.03565 -0.03586 0.48630 D41 -1.48947 0.00042 0.00000 -0.01596 -0.01604 -1.50550 D42 0.08169 -0.00141 0.00000 -0.04287 -0.04322 0.03847 D43 -2.05081 0.00028 0.00000 -0.01533 -0.01549 -2.06629 D44 2.22075 0.00151 0.00000 0.00436 0.00434 2.22509 D45 -1.13159 -0.00435 0.00000 -0.06179 -0.06137 -1.19296 D46 3.01909 -0.00266 0.00000 -0.03425 -0.03364 2.98546 D47 1.00747 -0.00143 0.00000 -0.01456 -0.01382 0.99366 D48 0.07094 -0.00311 0.00000 -0.04683 -0.04683 0.02411 D49 2.52071 -0.00711 0.00000 -0.05953 -0.06077 2.45994 D50 -2.38365 -0.00543 0.00000 -0.07090 -0.07021 -2.45386 D51 0.06612 -0.00943 0.00000 -0.08359 -0.08414 -0.01803 D52 -2.65464 0.00250 0.00000 0.06324 0.06364 -2.59100 D53 -0.52222 0.00082 0.00000 0.03569 0.03590 -0.48633 D54 1.48951 -0.00043 0.00000 0.01587 0.01594 1.50546 D55 -0.08238 0.00142 0.00000 0.04325 0.04360 -0.03878 D56 2.05004 -0.00026 0.00000 0.01571 0.01586 2.06590 D57 -2.22141 -0.00151 0.00000 -0.00411 -0.00409 -2.22550 D58 1.13100 0.00437 0.00000 0.06218 0.06177 1.19276 D59 -3.01977 0.00268 0.00000 0.03463 0.03403 -2.98574 D60 -1.00803 0.00143 0.00000 0.01481 0.01407 -0.99396 D61 -0.06990 0.00308 0.00000 0.04625 0.04624 -0.02366 D62 -2.52098 0.00711 0.00000 0.05984 0.06110 -2.45989 D63 2.38517 0.00539 0.00000 0.07002 0.06931 2.45449 D64 -0.06592 0.00943 0.00000 0.08361 0.08417 0.01826 D65 -0.08672 0.00154 0.00000 0.04562 0.04597 -0.04075 D66 3.05270 0.00183 0.00000 0.03710 0.03727 3.08997 D67 2.06185 -0.00091 0.00000 0.00935 0.00949 2.07134 D68 -1.08191 -0.00063 0.00000 0.00083 0.00079 -1.08112 D69 -2.22063 -0.00158 0.00000 -0.00471 -0.00466 -2.22529 D70 0.91880 -0.00130 0.00000 -0.01323 -0.01336 0.90544 D71 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D72 3.13944 0.00031 0.00000 -0.00908 -0.00908 3.13036 D73 -3.13937 -0.00031 0.00000 0.00899 0.00898 -3.13039 D74 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00011 D75 0.08707 -0.00155 0.00000 -0.04569 -0.04605 0.04102 D76 -2.06162 0.00093 0.00000 -0.00921 -0.00936 -2.07098 D77 2.22081 0.00159 0.00000 0.00484 0.00479 2.22559 D78 -3.05258 -0.00183 0.00000 -0.03718 -0.03734 -3.08993 D79 1.08191 0.00064 0.00000 -0.00070 -0.00065 1.08126 D80 -0.91885 0.00131 0.00000 0.01336 0.01349 -0.90535 D81 1.44186 0.00200 0.00000 0.02408 0.02367 1.46553 D82 -2.75628 0.00162 0.00000 0.01925 0.01886 -2.73743 D83 -0.65712 0.00181 0.00000 0.02162 0.02122 -0.63590 D84 2.75377 -0.00160 0.00000 -0.01884 -0.01846 2.73531 D85 -1.44437 -0.00198 0.00000 -0.02367 -0.02327 -1.46764 D86 0.65479 -0.00180 0.00000 -0.02130 -0.02091 0.63388 D87 -1.04315 0.00018 0.00000 0.00213 0.00214 -1.04101 D88 1.04190 -0.00021 0.00000 -0.00270 -0.00268 1.03922 D89 3.14106 -0.00002 0.00000 -0.00032 -0.00031 3.14075 Item Value Threshold Converged? Maximum Force 0.046502 0.000450 NO RMS Force 0.005100 0.000300 NO Maximum Displacement 0.426516 0.001800 NO RMS Displacement 0.078396 0.001200 NO Predicted change in Energy=-1.200195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860061 1.704827 0.009070 2 6 0 -1.977946 1.281125 0.929095 3 6 0 -2.157620 0.034548 1.376317 4 6 0 -1.269338 -1.133654 1.027152 5 6 0 -0.038079 -0.815571 0.165058 6 6 0 0.169367 0.622561 -0.350597 7 6 0 0.366609 -1.994914 -0.735578 8 6 0 0.995638 -1.651905 -2.062966 9 6 0 1.175005 -0.408374 -2.508896 10 6 0 0.774184 0.831636 -1.749292 11 6 0 1.026487 0.091574 0.817974 12 6 0 0.895469 0.615754 2.228113 13 17 0 2.820497 -0.270415 0.529703 14 1 0 -1.314742 2.078047 -0.921286 15 1 0 -0.340472 2.577515 0.441942 16 1 0 -2.675232 2.067437 1.214843 17 1 0 -3.001074 -0.194102 2.026284 18 1 0 -0.948372 -1.639632 1.954470 19 1 0 -1.885047 -1.876382 0.497223 20 1 0 -0.538640 -2.583517 -0.948989 21 1 0 1.030947 -2.674071 -0.174395 22 1 0 1.320253 -2.500371 -2.663004 23 1 0 1.646732 -0.236407 -3.474932 24 1 0 0.030023 1.360966 -2.363694 25 1 0 1.635271 1.517905 -1.677819 26 1 0 1.254193 -0.124763 2.952588 27 1 0 1.493569 1.524744 2.361849 28 1 0 -0.141321 0.856137 2.479166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508521 0.000000 3 C 2.518503 1.336504 0.000000 4 C 3.043185 2.518510 1.508528 0.000000 5 C 2.655635 2.956851 2.585016 1.536353 0.000000 6 C 1.536353 2.585008 2.956832 2.655627 1.541804 7 C 3.968288 4.358956 3.866594 2.554469 1.538105 8 C 4.359427 5.137829 4.961434 3.866203 2.594632 9 C 3.866170 4.961379 5.137845 4.359412 2.964357 10 C 2.554419 3.866524 4.358928 3.968247 2.652885 11 C 2.610742 3.233263 3.233193 2.610699 1.543539 12 C 3.031850 3.222837 3.222532 3.031357 2.678880 13 Cl 4.209412 5.058837 5.058795 4.209440 2.932851 14 H 1.100722 2.121045 3.188309 3.756793 3.344105 15 H 1.104054 2.144590 3.262172 3.870147 3.417769 16 H 2.209122 1.089104 2.103957 3.501250 4.045784 17 H 3.501289 2.104023 1.089106 2.209057 3.553833 18 H 3.870115 3.262244 2.144626 1.104061 2.170186 19 H 3.756853 3.188258 2.121026 1.100712 2.155677 20 H 4.405801 4.531473 3.857772 2.557568 2.148789 21 H 4.773293 5.090648 4.461870 3.017932 2.170730 22 H 5.438515 6.170980 5.902332 4.710748 3.561116 23 H 4.710698 5.902257 6.170990 5.438499 4.052597 24 H 2.557440 3.857560 4.531319 4.405599 3.337146 25 H 3.017817 4.461771 5.090591 4.773299 3.411950 26 H 4.059775 4.064205 3.761712 3.330671 3.149208 27 H 3.332803 3.763449 4.064867 4.059821 3.556531 28 H 2.708918 2.440599 2.440645 2.709250 2.856635 6 7 8 9 10 6 C 0.000000 7 C 2.652978 0.000000 8 C 2.964478 1.508406 0.000000 9 C 2.594685 2.513019 1.333190 0.000000 10 C 1.538136 3.030365 2.513048 1.508404 0.000000 11 C 1.543425 2.683728 3.367564 3.367502 2.683692 12 C 2.678995 3.984814 4.854448 4.854506 3.985105 13 Cl 2.932716 3.255210 3.458403 3.458288 3.255108 14 H 2.155621 4.410266 4.533633 3.860264 2.569581 15 H 2.170230 4.774267 5.093893 4.463144 3.015304 16 H 3.553872 5.436878 6.168697 5.900864 4.712936 17 H 4.045763 4.712971 5.900920 6.168744 5.436882 18 H 3.417629 3.015255 4.463084 5.093757 4.774119 19 H 3.344268 2.569787 3.860479 4.533841 4.410408 20 H 3.337407 1.100670 2.112547 3.178229 3.745299 21 H 3.411914 1.103416 2.147736 3.256383 3.851780 22 H 4.052712 2.209048 1.088722 2.102688 3.497904 23 H 3.561166 3.497873 2.102666 1.088726 2.209047 24 H 2.148771 3.745128 3.178088 2.112494 1.100662 25 H 2.170722 3.851910 3.256556 2.147809 1.103424 26 H 3.556174 4.229402 5.249266 5.469417 4.822114 27 H 3.150366 4.822041 5.469736 5.250008 4.230767 28 H 2.856334 4.326785 5.311677 5.311541 4.326500 11 12 13 14 15 11 C 0.000000 12 C 1.510106 0.000000 13 Cl 1.852730 2.715810 0.000000 14 H 3.528803 4.116071 4.972006 0.000000 15 H 2.861796 2.926851 4.255600 1.748445 0.000000 16 H 4.214767 3.985474 6.011489 2.532606 2.511705 17 H 4.214602 3.984928 6.011345 4.085896 4.155816 18 H 2.861602 2.925986 4.255477 4.714376 4.521240 19 H 3.528847 4.115579 4.972155 4.239684 4.714442 20 H 3.567617 4.731382 4.338291 4.725810 5.348851 21 H 2.938301 4.075948 3.078279 5.351891 5.462584 22 H 4.349906 5.814955 4.173345 5.562257 6.179290 23 H 4.349864 5.815092 4.173245 4.544022 5.216228 24 H 3.567535 4.731704 4.338190 2.098366 3.080398 25 H 2.938370 4.076455 3.078311 3.096559 3.085405 26 H 2.157598 1.096318 2.888754 5.143802 4.018533 27 H 2.157705 1.096299 2.887922 4.355655 2.856234 28 H 2.169767 1.093501 3.720469 3.799086 2.674525 16 17 18 19 20 16 H 0.000000 17 H 2.424700 0.000000 18 H 4.155894 2.511633 0.000000 19 H 4.085716 2.532510 1.748422 0.000000 20 H 5.556849 4.541490 3.080401 2.098661 0.000000 21 H 6.176378 5.220194 3.085423 3.096837 1.752655 22 H 7.201838 6.781015 5.216186 4.544265 2.529871 23 H 6.780933 7.201893 6.179159 5.562462 4.082299 24 H 4.541303 5.556770 5.348587 4.725755 4.228914 25 H 5.220145 6.176329 5.462488 5.352067 4.698802 26 H 4.823472 4.355473 2.853482 4.353368 4.947931 27 H 4.357642 4.823780 4.017749 5.143882 5.654142 28 H 3.080011 3.079983 2.674977 3.799386 4.872507 21 22 23 24 25 21 H 0.000000 22 H 2.511383 0.000000 23 H 4.149089 2.427210 0.000000 24 H 4.698554 4.082182 2.529861 0.000000 25 H 4.494236 4.149261 2.511445 1.752676 0.000000 26 H 4.040648 6.097766 6.440463 5.654099 4.927905 27 H 4.927129 6.440554 6.098616 4.949702 4.042158 28 H 4.569242 6.312231 6.312057 4.872115 4.568888 26 27 28 26 H 0.000000 27 H 1.768374 0.000000 28 H 1.770241 1.770216 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496266 -0.470978 -1.521612 2 6 0 -2.738550 -0.536052 -0.668307 3 6 0 -2.738601 -0.535720 0.668198 4 6 0 -1.496363 -0.470511 1.521573 5 6 0 -0.165447 -0.310699 0.770904 6 6 0 -0.165423 -0.310760 -0.770900 7 6 0 1.009234 -0.967759 1.515326 8 6 0 2.122002 -1.530888 0.666843 9 6 0 2.122045 -1.530985 -0.666346 10 6 0 1.009296 -0.968144 -1.515040 11 6 0 0.019365 1.013618 -0.000162 12 6 0 -1.021237 2.107952 0.000092 13 17 0 1.680694 1.833738 -0.000310 14 1 0 -1.451564 -1.393966 -2.119680 15 1 0 -1.601972 0.342273 -2.260790 16 1 0 -3.679678 -0.602514 -1.212374 17 1 0 -3.679726 -0.601767 1.212326 18 1 0 -1.601967 0.343036 2.260450 19 1 0 -1.451887 -1.393261 2.120005 20 1 0 0.607228 -1.798719 2.114802 21 1 0 1.425066 -0.254232 2.247097 22 1 0 2.966655 -1.946306 1.213930 23 1 0 2.966714 -1.946584 -1.213279 24 1 0 0.607260 -1.799369 -2.114113 25 1 0 1.425059 -0.254901 -2.247138 26 1 0 -0.913269 2.746309 0.884828 27 1 0 -0.912513 2.747667 -0.883545 28 1 0 -2.037525 1.704338 -0.000666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0016021 0.6859642 0.5899940 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.3318599225 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.307159112 A.U. after 12 cycles Convg = 0.9345D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449919 0.002334435 0.000853645 2 6 -0.001345481 0.001775148 -0.002504802 3 6 -0.001963328 -0.002562316 -0.000964468 4 6 -0.000921959 -0.001077702 0.002092849 5 6 0.002005934 0.000004055 0.002620853 6 6 0.002134731 0.001128942 0.002168730 7 6 0.001780126 -0.000858423 0.000770123 8 6 0.001341207 -0.001645852 0.003668232 9 6 0.002033393 0.003166717 0.001925698 10 6 0.002008766 0.000676765 0.000241442 11 6 -0.016746438 -0.000835093 -0.009005947 12 6 -0.000568040 0.002030061 0.005436185 13 17 0.009199806 -0.003366699 -0.005677565 14 1 0.000140049 -0.000328110 0.000223913 15 1 -0.000352807 -0.000687385 -0.000473711 16 1 0.000066388 -0.000520874 0.000235525 17 1 0.000206733 0.000526630 -0.000147211 18 1 -0.000216807 0.000304069 -0.000829064 19 1 0.000237518 0.000344846 -0.000029616 20 1 -0.000287201 -0.000109134 0.001379522 21 1 -0.000182116 0.001428724 -0.000747188 22 1 -0.000545715 0.000393799 -0.000098096 23 1 -0.000630266 -0.000212197 0.000124255 24 1 -0.000124916 0.001020171 0.000974168 25 1 -0.000602923 -0.001485579 0.000287277 26 1 0.000530952 -0.000083913 -0.001001723 27 1 0.000445948 -0.000690319 -0.000794977 28 1 0.002806364 -0.000670767 -0.000728050 ------------------------------------------------------------------- Cartesian Forces: Max 0.016746438 RMS 0.002782725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010452986 RMS 0.001981950 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.91D-03 DEPred=-1.20D-02 R= 6.59D-01 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1500D+00 Trust test= 6.59D-01 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00606 0.00630 0.00840 0.00886 0.01050 Eigenvalues --- 0.01436 0.01454 0.01700 0.01757 0.01904 Eigenvalues --- 0.01956 0.02665 0.02775 0.03017 0.03266 Eigenvalues --- 0.03745 0.03862 0.04012 0.05512 0.05674 Eigenvalues --- 0.05710 0.05718 0.05744 0.05884 0.08826 Eigenvalues --- 0.09044 0.09993 0.10041 0.10062 0.10092 Eigenvalues --- 0.10316 0.10494 0.10641 0.11547 0.11911 Eigenvalues --- 0.15519 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16700 0.18105 0.18742 Eigenvalues --- 0.19303 0.21499 0.21988 0.21996 0.22950 Eigenvalues --- 0.24567 0.28852 0.29148 0.29239 0.29647 Eigenvalues --- 0.30209 0.31890 0.32034 0.32086 0.32148 Eigenvalues --- 0.32188 0.32191 0.32194 0.32300 0.32325 Eigenvalues --- 0.32342 0.32358 0.32835 0.33199 0.33717 Eigenvalues --- 0.33733 0.33958 0.34688 0.34702 0.34738 Eigenvalues --- 0.34747 0.55440 0.55768 RFO step: Lambda=-3.72359115D-03 EMin= 6.05516603D-03 Quartic linear search produced a step of -0.16497. Iteration 1 RMS(Cart)= 0.05158680 RMS(Int)= 0.00078183 Iteration 2 RMS(Cart)= 0.00123220 RMS(Int)= 0.00013754 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00013754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85069 0.00057 -0.00358 0.00788 0.00440 2.85509 R2 2.90329 0.00154 -0.00439 0.01532 0.01084 2.91413 R3 2.08006 -0.00036 0.00412 -0.01003 -0.00591 2.07415 R4 2.08636 -0.00089 0.00258 -0.00797 -0.00540 2.08096 R5 2.52563 0.00242 -0.00048 0.00305 0.00274 2.52837 R6 2.05811 -0.00036 0.00061 -0.00220 -0.00159 2.05652 R7 2.85070 0.00057 -0.00356 0.00782 0.00436 2.85507 R8 2.05811 -0.00036 0.00058 -0.00213 -0.00155 2.05656 R9 2.90329 0.00153 -0.00439 0.01530 0.01082 2.91411 R10 2.08637 -0.00090 0.00256 -0.00795 -0.00539 2.08098 R11 2.08004 -0.00035 0.00410 -0.00998 -0.00588 2.07417 R12 2.91359 0.00107 -0.00034 0.01136 0.01070 2.92429 R13 2.90660 -0.00266 -0.00519 0.00141 -0.00374 2.90286 R14 2.91687 -0.00501 -0.00251 -0.01399 -0.01638 2.90049 R15 2.90666 -0.00266 -0.00516 0.00133 -0.00378 2.90287 R16 2.91665 -0.00500 -0.00249 -0.01393 -0.01630 2.90035 R17 2.85047 -0.00203 -0.00348 0.00555 0.00202 2.85250 R18 2.07997 0.00003 0.00372 -0.00815 -0.00443 2.07554 R19 2.08515 -0.00137 0.00326 -0.01073 -0.00747 2.07768 R20 2.51936 0.00188 0.00040 0.00475 0.00507 2.52443 R21 2.05739 -0.00042 0.00057 -0.00226 -0.00168 2.05570 R22 2.85047 -0.00203 -0.00350 0.00560 0.00204 2.85251 R23 2.05739 -0.00042 0.00059 -0.00231 -0.00172 2.05568 R24 2.07995 0.00004 0.00373 -0.00815 -0.00442 2.07553 R25 2.08517 -0.00138 0.00327 -0.01078 -0.00751 2.07766 R26 2.85369 0.00263 -0.00490 0.01743 0.01253 2.86621 R27 3.50115 0.01045 -0.02513 0.08570 0.06058 3.56173 R28 2.07174 -0.00043 0.00103 -0.00334 -0.00231 2.06943 R29 2.07170 -0.00042 0.00100 -0.00326 -0.00226 2.06945 R30 2.06642 -0.00298 0.00185 -0.01140 -0.00956 2.05686 A1 2.02802 -0.00052 -0.00232 0.00927 0.00634 2.03436 A2 1.88033 -0.00038 0.00010 -0.00967 -0.00937 1.87096 A3 1.90884 0.00081 0.00047 0.00684 0.00735 1.91619 A4 1.89416 -0.00023 0.00249 -0.01506 -0.01248 1.88169 A5 1.91056 0.00034 -0.00219 0.01073 0.00864 1.91920 A6 1.83152 -0.00001 0.00193 -0.00410 -0.00219 1.82933 A7 2.17205 0.00024 0.00115 -0.00188 -0.00102 2.17103 A8 2.01715 0.00033 -0.00432 0.01143 0.00717 2.02432 A9 2.09386 -0.00057 0.00319 -0.00928 -0.00603 2.08783 A10 2.17205 0.00024 0.00118 -0.00195 -0.00105 2.17100 A11 2.09397 -0.00058 0.00321 -0.00941 -0.00613 2.08783 A12 2.01704 0.00034 -0.00438 0.01163 0.00731 2.02435 A13 2.02802 -0.00051 -0.00235 0.00933 0.00638 2.03439 A14 1.90887 0.00081 0.00051 0.00674 0.00729 1.91616 A15 1.88031 -0.00038 0.00012 -0.00970 -0.00939 1.87092 A16 1.91049 0.00035 -0.00226 0.01093 0.00878 1.91927 A17 1.89425 -0.00024 0.00255 -0.01527 -0.01263 1.88162 A18 1.83149 -0.00001 0.00190 -0.00404 -0.00214 1.82934 A19 2.08130 0.00032 0.00110 -0.00463 -0.00363 2.07766 A20 1.96133 -0.00056 -0.00126 0.00682 0.00567 1.96701 A21 2.02311 0.00742 0.00742 0.02163 0.02902 2.05213 A22 2.07597 0.00066 0.00204 0.00178 0.00379 2.07976 A23 2.11396 -0.00685 -0.00845 -0.02737 -0.03570 2.07826 A24 2.08131 0.00032 0.00110 -0.00461 -0.00362 2.07768 A25 1.96124 -0.00056 -0.00128 0.00689 0.00573 1.96697 A26 2.02328 0.00742 0.00744 0.02151 0.02892 2.05221 A27 2.07581 0.00067 0.00202 0.00187 0.00387 2.07968 A28 2.11401 -0.00685 -0.00842 -0.02746 -0.03576 2.07825 A29 2.03828 -0.00114 -0.00424 -0.00429 -0.00837 2.02991 A30 1.88302 -0.00074 0.00528 -0.00722 -0.00197 1.88104 A31 1.90980 0.00054 -0.00274 0.00119 -0.00154 1.90826 A32 1.86916 0.00211 0.00259 0.01380 0.01633 1.88549 A33 1.91393 -0.00061 -0.00183 -0.00302 -0.00481 1.90912 A34 1.83862 -0.00002 0.00161 0.00015 0.00175 1.84037 A35 2.16827 0.00049 0.00180 0.00233 0.00408 2.17234 A36 2.01764 -0.00010 -0.00457 0.00755 0.00296 2.02060 A37 2.09723 -0.00039 0.00278 -0.00975 -0.00699 2.09024 A38 2.16831 0.00048 0.00179 0.00232 0.00406 2.17237 A39 2.09718 -0.00039 0.00278 -0.00972 -0.00696 2.09023 A40 2.01764 -0.00010 -0.00456 0.00751 0.00294 2.02058 A41 2.03832 -0.00114 -0.00423 -0.00432 -0.00839 2.02993 A42 1.88297 -0.00074 0.00532 -0.00728 -0.00200 1.88097 A43 1.90974 0.00055 -0.00276 0.00129 -0.00146 1.90828 A44 1.86910 0.00211 0.00257 0.01386 0.01637 1.88548 A45 1.91403 -0.00062 -0.00184 -0.00305 -0.00485 1.90918 A46 1.83865 -0.00002 0.00162 0.00010 0.00171 1.84036 A47 2.14024 -0.00022 0.00579 0.01169 0.01712 2.15736 A48 2.07967 -0.00207 -0.01091 -0.00553 -0.01599 2.06368 A49 2.14053 -0.00023 0.00586 0.01144 0.01693 2.15746 A50 2.07962 -0.00207 -0.01088 -0.00551 -0.01594 2.06368 A51 1.87247 0.00178 0.00554 -0.01189 -0.00644 1.86604 A52 1.93289 -0.00121 0.00112 -0.00954 -0.00845 1.92444 A53 1.93306 -0.00124 0.00117 -0.00976 -0.00862 1.92443 A54 1.95299 0.00058 0.00115 0.00232 0.00349 1.95648 A55 1.87646 0.00070 -0.00056 0.00113 0.00049 1.87695 A56 1.88284 0.00063 -0.00154 0.00832 0.00679 1.88963 A57 1.88283 0.00064 -0.00156 0.00835 0.00681 1.88964 D1 -0.06531 0.00089 -0.00111 0.04938 0.04843 -0.01688 D2 3.09343 0.00060 -0.00214 0.03126 0.02915 3.12258 D3 2.06309 -0.00006 0.00063 0.02849 0.02919 2.09228 D4 -1.06136 -0.00035 -0.00040 0.01036 0.00991 -1.05145 D5 -2.23854 0.00014 0.00318 0.02206 0.02536 -2.21318 D6 0.92020 -0.00015 0.00216 0.00393 0.00608 0.92628 D7 0.06196 -0.00085 0.00107 -0.04695 -0.04596 0.01600 D8 2.61214 0.00005 0.00472 -0.03943 -0.03479 2.57735 D9 -1.13608 -0.00257 -0.00182 -0.04844 -0.04999 -1.18607 D10 -2.05912 0.00019 0.00063 -0.02891 -0.02834 -2.08746 D11 0.49106 0.00109 0.00428 -0.02138 -0.01716 0.47390 D12 3.02603 -0.00153 -0.00226 -0.03040 -0.03237 2.99367 D13 2.23431 0.00015 -0.00182 -0.02160 -0.02353 2.21078 D14 -1.49870 0.00105 0.00183 -0.01407 -0.01235 -1.51104 D15 1.03627 -0.00157 -0.00471 -0.02309 -0.02755 1.00872 D16 -0.00023 0.00001 -0.00006 0.00028 0.00022 -0.00001 D17 -3.12389 -0.00031 -0.00107 -0.01889 -0.01993 3.13937 D18 3.12351 0.00032 0.00097 0.01934 0.02028 -3.13940 D19 -0.00015 0.00000 -0.00004 0.00017 0.00013 -0.00002 D20 0.06551 -0.00090 0.00118 -0.04969 -0.04867 0.01684 D21 2.23868 -0.00014 -0.00319 -0.02213 -0.02544 2.21324 D22 -2.06299 0.00006 -0.00063 -0.02854 -0.02925 -2.09223 D23 -3.09331 -0.00060 0.00219 -0.03147 -0.02931 -3.12262 D24 -0.92014 0.00016 -0.00218 -0.00391 -0.00608 -0.92621 D25 1.06139 0.00035 0.00038 -0.01032 -0.00989 1.05150 D26 -0.06167 0.00084 -0.00106 0.04682 0.04584 -0.01583 D27 -2.61227 -0.00005 -0.00477 0.03960 0.03491 -2.57736 D28 1.13614 0.00257 0.00183 0.04840 0.04996 1.18610 D29 -2.23401 -0.00015 0.00185 0.02138 0.02334 -2.21067 D30 1.49857 -0.00105 -0.00186 0.01417 0.01241 1.51098 D31 -1.03620 0.00157 0.00474 0.02296 0.02745 -1.00874 D32 2.05945 -0.00020 -0.00057 0.02861 0.02811 2.08755 D33 -0.49116 -0.00109 -0.00428 0.02140 0.01718 -0.47398 D34 -3.02593 0.00153 0.00232 0.03019 0.03223 -2.99370 D35 -0.00026 0.00001 -0.00002 0.00016 0.00014 -0.00012 D36 -2.51189 -0.00053 -0.00282 -0.00932 -0.01215 -2.52403 D37 2.51179 0.00054 0.00285 0.00933 0.01218 2.52397 D38 0.00017 0.00000 0.00005 -0.00015 -0.00011 0.00006 D39 2.59107 0.00052 0.01049 0.00912 0.01965 2.61072 D40 0.48630 -0.00089 0.00592 -0.00041 0.00550 0.49180 D41 -1.50550 -0.00075 0.00265 0.00264 0.00528 -1.50022 D42 0.03847 -0.00024 0.00713 0.00432 0.01147 0.04994 D43 -2.06629 -0.00165 0.00255 -0.00521 -0.00268 -2.06897 D44 2.22509 -0.00151 -0.00072 -0.00216 -0.00290 2.22219 D45 -1.19296 0.00349 0.01012 0.01987 0.03001 -1.16295 D46 2.98546 0.00208 0.00555 0.01033 0.01586 3.00132 D47 0.99366 0.00221 0.00228 0.01338 0.01564 1.00930 D48 0.02411 0.00411 0.00773 0.03095 0.03890 0.06300 D49 2.45994 0.00391 0.01003 0.01692 0.02726 2.48720 D50 -2.45386 0.00401 0.01158 0.02575 0.03755 -2.41631 D51 -0.01803 0.00381 0.01388 0.01171 0.02591 0.00789 D52 -2.59100 -0.00053 -0.01050 -0.00916 -0.01970 -2.61070 D53 -0.48633 0.00089 -0.00592 0.00039 -0.00553 -0.49186 D54 1.50546 0.00075 -0.00263 -0.00270 -0.00533 1.50013 D55 -0.03878 0.00024 -0.00719 -0.00409 -0.01130 -0.05008 D56 2.06590 0.00166 -0.00262 0.00546 0.00287 2.06877 D57 -2.22550 0.00152 0.00068 0.00238 0.00307 -2.22243 D58 1.19276 -0.00349 -0.01019 -0.01967 -0.02988 1.16289 D59 -2.98574 -0.00208 -0.00561 -0.01011 -0.01571 -3.00146 D60 -0.99396 -0.00221 -0.00232 -0.01320 -0.01550 -1.00947 D61 -0.02366 -0.00412 -0.00763 -0.03132 -0.03916 -0.06282 D62 -2.45989 -0.00392 -0.01008 -0.01689 -0.02729 -2.48718 D63 2.45449 -0.00402 -0.01143 -0.02630 -0.03795 2.41653 D64 0.01826 -0.00382 -0.01389 -0.01187 -0.02608 -0.00782 D65 -0.04075 0.00026 -0.00758 -0.00452 -0.01213 -0.05288 D66 3.08997 0.00016 -0.00615 0.00802 0.00189 3.09187 D67 2.07134 0.00017 -0.00157 -0.00607 -0.00766 2.06368 D68 -1.08112 0.00007 -0.00013 0.00646 0.00636 -1.07477 D69 -2.22529 0.00095 0.00077 -0.00013 0.00061 -2.22468 D70 0.90544 0.00086 0.00220 0.01240 0.01463 0.92006 D71 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D72 3.13036 -0.00010 0.00150 0.01310 0.01453 -3.13829 D73 -3.13039 0.00010 -0.00148 -0.01317 -0.01459 3.13821 D74 0.00011 0.00000 0.00001 -0.00008 -0.00007 0.00003 D75 0.04102 -0.00026 0.00760 0.00443 0.01205 0.05307 D76 -2.07098 -0.00017 0.00154 0.00604 0.00760 -2.06338 D77 2.22559 -0.00095 -0.00079 0.00013 -0.00063 2.22496 D78 -3.08993 -0.00016 0.00616 -0.00802 -0.00189 -3.09181 D79 1.08126 -0.00008 0.00011 -0.00642 -0.00633 1.07492 D80 -0.90535 -0.00085 -0.00223 -0.01232 -0.01457 -0.91992 D81 1.46553 -0.00107 -0.00391 -0.00616 -0.01002 1.45550 D82 -2.73743 -0.00178 -0.00311 -0.01721 -0.02023 -2.75766 D83 -0.63590 -0.00143 -0.00350 -0.01173 -0.01517 -0.65107 D84 2.73531 0.00179 0.00304 0.01755 0.02051 2.75582 D85 -1.46764 0.00108 0.00384 0.00650 0.01030 -1.45734 D86 0.63388 0.00143 0.00345 0.01197 0.01536 0.64925 D87 -1.04101 0.00036 -0.00035 0.00553 0.00515 -1.03586 D88 1.03922 -0.00035 0.00044 -0.00552 -0.00505 1.03417 D89 3.14075 0.00000 0.00005 -0.00005 0.00001 3.14075 Item Value Threshold Converged? Maximum Force 0.010453 0.000450 NO RMS Force 0.001982 0.000300 NO Maximum Displacement 0.227786 0.001800 NO RMS Displacement 0.051783 0.001200 NO Predicted change in Energy=-2.166082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889623 1.713579 0.019535 2 6 0 -2.045669 1.277140 0.888866 3 6 0 -2.225630 0.029174 1.336436 4 6 0 -1.299137 -1.126325 1.038013 5 6 0 -0.060258 -0.811797 0.175304 6 6 0 0.147919 0.631614 -0.342273 7 6 0 0.359393 -1.993117 -0.712425 8 6 0 1.017953 -1.642857 -2.024726 9 6 0 1.197697 -0.396821 -2.471533 10 6 0 0.768902 0.846536 -1.730760 11 6 0 1.025667 0.081708 0.790318 12 6 0 0.979398 0.599244 2.215274 13 17 0 2.828395 -0.314917 0.409164 14 1 0 -1.314563 2.097716 -0.916720 15 1 0 -0.385871 2.579730 0.476321 16 1 0 -2.762292 2.052161 1.153646 17 1 0 -3.086969 -0.199312 1.961138 18 1 0 -0.989873 -1.608671 1.978416 19 1 0 -1.889357 -1.888193 0.512724 20 1 0 -0.539933 -2.584675 -0.930584 21 1 0 1.018333 -2.662134 -0.140560 22 1 0 1.355053 -2.485477 -2.624501 23 1 0 1.680081 -0.232094 -3.432532 24 1 0 0.030819 1.373713 -2.350136 25 1 0 1.623237 1.533246 -1.645130 26 1 0 1.367653 -0.156595 2.906073 27 1 0 1.606801 1.491210 2.315363 28 1 0 -0.031829 0.856914 2.524689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510847 0.000000 3 C 2.521183 1.337955 0.000000 4 C 3.044676 2.521150 1.510836 0.000000 5 C 2.662637 2.968953 2.596978 1.542080 0.000000 6 C 1.542092 2.596966 2.968961 2.662612 1.547468 7 C 3.979372 4.363833 3.869088 2.562436 1.536127 8 C 4.368468 5.138208 4.961243 3.875059 2.587148 9 C 3.875063 4.961235 5.138217 4.368440 2.959799 10 C 2.562421 3.869066 4.363828 3.979330 2.659071 11 C 2.631624 3.297253 3.297262 2.631617 1.534871 12 C 3.091319 3.371933 3.371875 3.091157 2.689498 13 Cl 4.253264 5.149879 5.149893 4.253275 2.940391 14 H 1.097592 2.113765 3.191492 3.770366 3.351278 15 H 1.101198 2.149852 3.260344 3.858030 3.420394 16 H 2.215342 1.088262 2.100926 3.500995 4.057141 17 H 3.501044 2.100948 1.088285 2.215369 3.567256 18 H 3.858058 3.260326 2.149831 1.101209 2.179542 19 H 3.770340 3.191433 2.113735 1.097602 2.148972 20 H 4.415880 4.526726 3.848787 2.564868 2.143868 21 H 4.776274 5.095656 4.466314 3.019671 2.164920 22 H 5.446244 6.169760 5.902016 4.722925 3.555731 23 H 4.722901 5.901990 6.169757 5.446206 4.047385 24 H 2.564773 3.848670 4.526606 4.415713 3.341048 25 H 3.019618 4.466273 5.095659 4.776279 3.412824 26 H 4.113994 4.216099 3.925551 3.397321 3.150448 27 H 3.398882 3.926990 4.217033 4.114314 3.558479 28 H 2.783071 2.628319 2.628662 2.783795 2.881842 6 7 8 9 10 6 C 0.000000 7 C 2.659125 0.000000 8 C 2.959869 1.509477 0.000000 9 C 2.587173 2.519004 1.335870 0.000000 10 C 1.536134 3.044394 2.519031 1.509485 0.000000 11 C 1.534797 2.647085 3.301311 3.301251 2.647021 12 C 2.689508 3.959313 4.796468 4.796453 3.959375 13 Cl 2.940328 3.189089 3.311336 3.311238 3.189005 14 H 2.149023 4.424792 4.545349 3.866731 2.562995 15 H 2.179493 4.783249 5.104528 4.478548 3.034580 16 H 3.567220 5.439799 6.168100 5.900928 4.716213 17 H 4.057172 4.716258 5.900960 6.168140 5.439822 18 H 3.420386 3.034624 4.478581 5.104517 4.783233 19 H 3.351259 2.562982 3.866691 4.545315 4.424738 20 H 3.341221 1.098327 2.123954 3.190704 3.758529 21 H 3.412783 1.099461 2.142198 3.255342 3.860274 22 H 4.047467 2.211288 1.087831 2.100154 3.499236 23 H 3.555730 3.499201 2.100138 1.087818 2.211270 24 H 2.143814 3.758405 3.190614 2.123943 1.098321 25 H 2.164935 3.860373 3.255471 2.142239 1.099451 26 H 3.558199 4.181259 5.161788 5.385652 4.781736 27 H 3.151233 4.781637 5.385674 5.162015 4.181960 28 H 2.881413 4.330663 5.296044 5.295831 4.330142 11 12 13 14 15 11 C 0.000000 12 C 1.516735 0.000000 13 Cl 1.884785 2.741626 0.000000 14 H 3.529156 4.161378 4.974220 0.000000 15 H 2.886373 2.968206 4.326083 1.742232 0.000000 16 H 4.285245 4.151900 6.116624 2.526740 2.526752 17 H 4.285274 4.151822 6.116659 4.086543 4.150143 18 H 2.886410 2.967998 4.326144 4.714291 4.490413 19 H 3.529155 4.161222 4.974244 4.273309 4.714248 20 H 3.538673 4.726746 4.276957 4.746054 5.354830 21 H 2.897458 4.023439 3.014623 5.357332 5.461637 22 H 4.284848 5.751525 4.010634 5.572165 6.188881 23 H 4.284762 5.751504 4.010500 4.552496 5.239623 24 H 3.538566 4.726793 4.276872 2.094974 3.101124 25 H 2.897491 4.023631 3.014669 3.078941 3.103578 26 H 2.156424 1.095097 2.897135 5.185552 4.057834 27 H 2.156426 1.095105 2.896201 4.398701 2.921933 28 H 2.174233 1.088445 3.745599 3.876634 2.699862 16 17 18 19 20 16 H 0.000000 17 H 2.413832 0.000000 18 H 4.150109 2.526738 0.000000 19 H 4.086463 2.526756 1.742256 0.000000 20 H 5.548255 4.532042 3.101179 2.095035 0.000000 21 H 6.180022 5.228397 3.103665 3.079030 1.748808 22 H 7.198409 6.781313 5.239686 4.552486 2.543653 23 H 6.781264 7.198439 6.188859 5.572127 4.089358 24 H 4.531915 5.548162 5.354698 4.745848 4.243786 25 H 5.228316 6.180046 5.461691 5.357322 4.706077 26 H 5.000605 4.553942 2.920102 4.397119 4.924875 27 H 4.555571 5.001481 4.057771 5.185844 5.635376 28 H 3.280824 3.281324 2.700994 3.877373 4.903225 21 22 23 24 25 21 H 0.000000 22 H 2.512877 0.000000 23 H 4.144887 2.415842 0.000000 24 H 4.705898 4.089281 2.543671 0.000000 25 H 4.497873 4.145025 2.512860 1.748794 0.000000 26 H 3.960016 6.000925 6.346750 5.635309 4.861516 27 H 4.860876 6.346626 6.001120 4.925891 3.960749 28 H 4.537631 6.293582 6.293255 4.902543 4.536966 26 27 28 26 H 0.000000 27 H 1.766746 0.000000 28 H 1.769521 1.769535 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556349 -0.384582 -1.522370 2 6 0 -2.801311 -0.451615 -0.669002 3 6 0 -2.801332 -0.451589 0.668952 4 6 0 -1.556376 -0.384537 1.522306 5 6 0 -0.211575 -0.288885 0.773726 6 6 0 -0.211569 -0.288827 -0.773742 7 6 0 0.934456 -0.986067 1.522217 8 6 0 2.031242 -1.574158 0.667975 9 6 0 2.031276 -1.574092 -0.667895 10 6 0 0.934481 -0.986053 -1.522177 11 6 0 0.080579 1.004086 -0.000032 12 6 0 -0.840754 2.208921 0.000101 13 17 0 1.846133 1.663809 -0.000047 14 1 0 -1.534638 -1.293894 -2.136690 15 1 0 -1.643871 0.441518 -2.245236 16 1 0 -3.746059 -0.500416 -1.206947 17 1 0 -3.746115 -0.500354 1.206885 18 1 0 -1.643941 0.441568 2.245178 19 1 0 -1.534683 -1.293867 2.136619 20 1 0 0.499073 -1.796651 2.121982 21 1 0 1.372957 -0.287164 2.248899 22 1 0 2.862001 -2.023182 1.207967 23 1 0 2.862043 -2.023085 -1.207875 24 1 0 0.499048 -1.796702 -2.121805 25 1 0 1.372928 -0.287252 -2.248974 26 1 0 -0.655072 2.828242 0.883956 27 1 0 -0.653945 2.829294 -0.882789 28 1 0 -1.890586 1.921580 -0.000731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0281775 0.6712122 0.5888787 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 931.6637204757 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.308790267 A.U. after 12 cycles Convg = 0.4673D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132828 -0.000792630 -0.000086996 2 6 0.003280149 -0.000756847 0.000695227 3 6 0.003410982 0.000177935 0.000365283 4 6 0.000051388 0.000546878 -0.000575804 5 6 0.002159485 0.000145316 0.001812081 6 6 0.002192097 0.000488030 0.001654927 7 6 0.000396878 0.001331383 -0.001815596 8 6 -0.001591589 0.000769318 0.001340722 9 6 -0.001614394 0.000670781 0.001376652 10 6 -0.000123004 -0.002221986 -0.000540562 11 6 -0.011065446 0.001737569 0.000440548 12 6 0.003634682 -0.000966821 -0.001250017 13 17 0.001533309 -0.000383302 -0.000443152 14 1 -0.000138554 0.000781732 -0.001729940 15 1 0.000544141 -0.000064007 0.000866562 16 1 -0.000049152 0.000363323 -0.000687913 17 1 -0.000187520 -0.000683622 -0.000321404 18 1 0.000620836 0.000452234 0.000672865 19 1 -0.000483717 -0.001623574 -0.000860303 20 1 -0.000892192 -0.000919373 -0.000611544 21 1 0.000942455 -0.000084729 0.000809215 22 1 0.000106673 -0.000327052 0.000153273 23 1 0.000203170 0.000312138 -0.000083413 24 1 -0.000683422 0.000524400 -0.001135988 25 1 0.001008363 0.000330794 0.000661253 26 1 -0.000061060 -0.000192431 0.000024235 27 1 -0.000018567 0.000168252 -0.000109390 28 1 -0.003043165 0.000216289 -0.000620821 ------------------------------------------------------------------- Cartesian Forces: Max 0.011065446 RMS 0.001664838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003461054 RMS 0.001009623 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-03 DEPred=-2.17D-03 R= 7.53D-01 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2293D-01 Trust test= 7.53D-01 RLast= 2.41D-01 DXMaxT set to 7.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00623 0.00643 0.00840 0.00886 0.01051 Eigenvalues --- 0.01428 0.01470 0.01695 0.01745 0.01897 Eigenvalues --- 0.01948 0.02703 0.02722 0.03019 0.03305 Eigenvalues --- 0.03876 0.03971 0.04067 0.05536 0.05705 Eigenvalues --- 0.05709 0.05743 0.05744 0.06007 0.07824 Eigenvalues --- 0.09165 0.09943 0.10018 0.10034 0.10073 Eigenvalues --- 0.10519 0.10634 0.10703 0.11539 0.12058 Eigenvalues --- 0.15363 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16197 0.16642 0.18189 0.18857 Eigenvalues --- 0.20008 0.21420 0.21992 0.21994 0.23644 Eigenvalues --- 0.24556 0.28793 0.29161 0.29249 0.29975 Eigenvalues --- 0.30186 0.32044 0.32088 0.32132 0.32188 Eigenvalues --- 0.32191 0.32194 0.32295 0.32325 0.32341 Eigenvalues --- 0.32358 0.32440 0.32949 0.33666 0.33725 Eigenvalues --- 0.33737 0.34686 0.34700 0.34733 0.34746 Eigenvalues --- 0.36606 0.55402 0.55808 RFO step: Lambda=-6.82691191D-04 EMin= 6.23052274D-03 Quartic linear search produced a step of -0.17477. Iteration 1 RMS(Cart)= 0.01699838 RMS(Int)= 0.00010273 Iteration 2 RMS(Cart)= 0.00012247 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00219 -0.00077 -0.00283 -0.00361 2.85147 R2 2.91413 -0.00306 -0.00190 -0.00553 -0.00741 2.90672 R3 2.07415 0.00181 0.00103 0.00261 0.00364 2.07779 R4 2.08096 0.00056 0.00094 -0.00042 0.00053 2.08149 R5 2.52837 0.00031 -0.00048 0.00251 0.00201 2.53037 R6 2.05652 0.00012 0.00028 -0.00025 0.00003 2.05654 R7 2.85507 -0.00218 -0.00076 -0.00282 -0.00360 2.85147 R8 2.05656 0.00011 0.00027 -0.00028 -0.00001 2.05655 R9 2.91411 -0.00306 -0.00189 -0.00553 -0.00741 2.90670 R10 2.08098 0.00055 0.00094 -0.00043 0.00051 2.08149 R11 2.07417 0.00180 0.00103 0.00261 0.00364 2.07780 R12 2.92429 0.00023 -0.00187 0.00915 0.00726 2.93155 R13 2.90286 -0.00054 0.00065 -0.00289 -0.00225 2.90061 R14 2.90049 -0.00346 0.00286 -0.01891 -0.01603 2.88445 R15 2.90287 -0.00054 0.00066 -0.00290 -0.00225 2.90062 R16 2.90035 -0.00345 0.00285 -0.01879 -0.01593 2.88441 R17 2.85250 -0.00214 -0.00035 -0.00501 -0.00534 2.84715 R18 2.07554 0.00134 0.00077 0.00196 0.00274 2.07827 R19 2.07768 0.00104 0.00131 0.00008 0.00139 2.07907 R20 2.52443 -0.00053 -0.00089 0.00090 0.00004 2.52447 R21 2.05570 0.00020 0.00029 -0.00011 0.00018 2.05589 R22 2.85251 -0.00215 -0.00036 -0.00502 -0.00536 2.84716 R23 2.05568 0.00021 0.00030 -0.00010 0.00020 2.05588 R24 2.07553 0.00135 0.00077 0.00198 0.00275 2.07827 R25 2.07766 0.00104 0.00131 0.00008 0.00139 2.07905 R26 2.86621 -0.00211 -0.00219 -0.00088 -0.00306 2.86315 R27 3.56173 0.00163 -0.01059 0.02497 0.01438 3.57611 R28 2.06943 0.00012 0.00040 -0.00047 -0.00007 2.06936 R29 2.06945 0.00011 0.00039 -0.00048 -0.00009 2.06936 R30 2.05686 0.00271 0.00167 0.00305 0.00472 2.06159 A1 2.03436 -0.00192 -0.00111 -0.00896 -0.00999 2.02437 A2 1.87096 0.00144 0.00164 0.00893 0.01056 1.88152 A3 1.91619 0.00014 -0.00128 -0.00167 -0.00304 1.91315 A4 1.88169 0.00021 0.00218 0.00131 0.00350 1.88519 A5 1.91920 0.00039 -0.00151 -0.00136 -0.00296 1.91624 A6 1.82933 -0.00005 0.00038 0.00345 0.00384 1.83317 A7 2.17103 0.00093 0.00018 0.00508 0.00529 2.17633 A8 2.02432 -0.00106 -0.00125 -0.00327 -0.00457 2.01975 A9 2.08783 0.00013 0.00105 -0.00179 -0.00078 2.08705 A10 2.17100 0.00094 0.00018 0.00511 0.00532 2.17632 A11 2.08783 0.00012 0.00107 -0.00184 -0.00081 2.08703 A12 2.02435 -0.00106 -0.00128 -0.00325 -0.00457 2.01978 A13 2.03439 -0.00192 -0.00111 -0.00897 -0.01000 2.02439 A14 1.91616 0.00015 -0.00127 -0.00167 -0.00303 1.91313 A15 1.87092 0.00144 0.00164 0.00895 0.01058 1.88150 A16 1.91927 0.00039 -0.00153 -0.00136 -0.00298 1.91629 A17 1.88162 0.00021 0.00221 0.00130 0.00352 1.88514 A18 1.82934 -0.00005 0.00037 0.00344 0.00383 1.83317 A19 2.07766 0.00098 0.00063 0.00383 0.00449 2.08215 A20 1.96701 -0.00061 -0.00099 0.00339 0.00235 1.96936 A21 2.05213 -0.00212 -0.00507 -0.00450 -0.00952 2.04261 A22 2.07976 -0.00013 -0.00066 0.00086 0.00015 2.07991 A23 2.07826 0.00273 0.00624 -0.00265 0.00355 2.08181 A24 2.07768 0.00098 0.00063 0.00384 0.00449 2.08218 A25 1.96697 -0.00061 -0.00100 0.00342 0.00237 1.96934 A26 2.05221 -0.00212 -0.00506 -0.00456 -0.00956 2.04265 A27 2.07968 -0.00013 -0.00068 0.00093 0.00020 2.07989 A28 2.07825 0.00274 0.00625 -0.00267 0.00354 2.08179 A29 2.02991 -0.00029 0.00146 -0.00333 -0.00195 2.02796 A30 1.88104 0.00041 0.00034 0.00188 0.00223 1.88327 A31 1.90826 -0.00022 0.00027 -0.00294 -0.00263 1.90563 A32 1.88549 -0.00022 -0.00285 0.00358 0.00076 1.88625 A33 1.90912 0.00024 0.00084 -0.00117 -0.00031 1.90881 A34 1.84037 0.00013 -0.00030 0.00275 0.00244 1.84281 A35 2.17234 0.00043 -0.00071 0.00334 0.00257 2.17491 A36 2.02060 -0.00050 -0.00052 -0.00146 -0.00197 2.01863 A37 2.09024 0.00007 0.00122 -0.00185 -0.00063 2.08961 A38 2.17237 0.00043 -0.00071 0.00331 0.00254 2.17491 A39 2.09023 0.00007 0.00122 -0.00183 -0.00061 2.08962 A40 2.02058 -0.00050 -0.00051 -0.00145 -0.00196 2.01862 A41 2.02993 -0.00029 0.00147 -0.00334 -0.00196 2.02796 A42 1.88097 0.00041 0.00035 0.00192 0.00228 1.88325 A43 1.90828 -0.00022 0.00026 -0.00293 -0.00263 1.90565 A44 1.88548 -0.00022 -0.00286 0.00359 0.00076 1.88624 A45 1.90918 0.00023 0.00085 -0.00122 -0.00035 1.90883 A46 1.84036 0.00013 -0.00030 0.00275 0.00244 1.84280 A47 2.15736 -0.00004 -0.00299 0.00298 0.00009 2.15744 A48 2.06368 -0.00142 0.00279 -0.00641 -0.00370 2.05998 A49 2.15746 -0.00004 -0.00296 0.00290 0.00005 2.15751 A50 2.06368 -0.00142 0.00279 -0.00637 -0.00368 2.06000 A51 1.86604 0.00113 0.00112 -0.00079 0.00032 1.86635 A52 1.92444 0.00033 0.00148 -0.00063 0.00085 1.92529 A53 1.92443 0.00033 0.00151 -0.00069 0.00081 1.92524 A54 1.95648 -0.00232 -0.00061 -0.01172 -0.01234 1.94414 A55 1.87695 0.00011 -0.00009 0.00370 0.00362 1.88058 A56 1.88963 0.00083 -0.00119 0.00506 0.00386 1.89349 A57 1.88964 0.00082 -0.00119 0.00507 0.00386 1.89350 D1 -0.01688 -0.00023 -0.00846 -0.00211 -0.01057 -0.02745 D2 3.12258 -0.00007 -0.00509 0.00836 0.00328 3.12586 D3 2.09228 -0.00012 -0.00510 0.00054 -0.00458 2.08770 D4 -1.05145 0.00004 -0.00173 0.01101 0.00927 -1.04218 D5 -2.21318 0.00065 -0.00443 0.00844 0.00399 -2.20919 D6 0.92628 0.00081 -0.00106 0.01891 0.01783 0.94411 D7 0.01600 0.00022 0.00803 0.00189 0.00989 0.02589 D8 2.57735 0.00054 0.00608 0.01555 0.02162 2.59897 D9 -1.18607 0.00160 0.00874 0.00911 0.01783 -1.16824 D10 -2.08746 -0.00054 0.00495 -0.00477 0.00016 -2.08729 D11 0.47390 -0.00021 0.00300 0.00889 0.01189 0.48579 D12 2.99367 0.00084 0.00566 0.00245 0.00810 3.00176 D13 2.21078 -0.00079 0.00411 -0.00885 -0.00474 2.20605 D14 -1.51104 -0.00047 0.00216 0.00481 0.00699 -1.50406 D15 1.00872 0.00059 0.00482 -0.00163 0.00320 1.01192 D16 -0.00001 0.00000 -0.00004 0.00007 0.00003 0.00002 D17 3.13937 0.00017 0.00348 0.01089 0.01438 -3.12944 D18 -3.13940 -0.00017 -0.00354 -0.01076 -0.01431 3.12948 D19 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D20 0.01684 0.00024 0.00851 0.00207 0.01057 0.02740 D21 2.21324 -0.00065 0.00445 -0.00849 -0.00402 2.20922 D22 -2.09223 0.00012 0.00511 -0.00058 0.00454 -2.08769 D23 -3.12262 0.00007 0.00512 -0.00840 -0.00329 -3.12590 D24 -0.92621 -0.00082 0.00106 -0.01896 -0.01788 -0.94409 D25 1.05150 -0.00004 0.00173 -0.01104 -0.00931 1.04219 D26 -0.01583 -0.00022 -0.00801 -0.00201 -0.01000 -0.02583 D27 -2.57736 -0.00054 -0.00610 -0.01548 -0.02158 -2.59894 D28 1.18610 -0.00160 -0.00873 -0.00913 -0.01784 1.16826 D29 -2.21067 0.00079 -0.00408 0.00873 0.00465 -2.20602 D30 1.51098 0.00047 -0.00217 -0.00474 -0.00693 1.50405 D31 -1.00874 -0.00059 -0.00480 0.00161 -0.00320 -1.01194 D32 2.08755 0.00054 -0.00491 0.00466 -0.00024 2.08732 D33 -0.47398 0.00022 -0.00300 -0.00881 -0.01182 -0.48580 D34 -2.99370 -0.00084 -0.00563 -0.00246 -0.00808 -3.00179 D35 -0.00012 0.00000 -0.00003 0.00010 0.00008 -0.00004 D36 -2.52403 -0.00022 0.00212 -0.01535 -0.01323 -2.53726 D37 2.52397 0.00022 -0.00213 0.01537 0.01324 2.53722 D38 0.00006 0.00000 0.00002 -0.00008 -0.00006 -0.00001 D39 2.61072 0.00045 -0.00343 -0.00387 -0.00729 2.60342 D40 0.49180 0.00062 -0.00096 -0.00774 -0.00868 0.48312 D41 -1.50022 0.00037 -0.00092 -0.01047 -0.01139 -1.51161 D42 0.04994 -0.00027 -0.00200 -0.01844 -0.02044 0.02951 D43 -2.06897 -0.00011 0.00047 -0.02231 -0.02183 -2.09080 D44 2.22219 -0.00036 0.00051 -0.02504 -0.02453 2.19766 D45 -1.16295 -0.00039 -0.00524 -0.01100 -0.01623 -1.17918 D46 3.00132 -0.00023 -0.00277 -0.01486 -0.01762 2.98370 D47 1.00930 -0.00048 -0.00273 -0.01759 -0.02032 0.98897 D48 0.06300 -0.00117 -0.00680 0.00342 -0.00344 0.05957 D49 2.48720 -0.00129 -0.00476 -0.00388 -0.00867 2.47853 D50 -2.41631 -0.00093 -0.00656 0.00807 0.00141 -2.41490 D51 0.00789 -0.00106 -0.00453 0.00077 -0.00382 0.00406 D52 -2.61070 -0.00046 0.00344 0.00384 0.00727 -2.60343 D53 -0.49186 -0.00062 0.00097 0.00775 0.00870 -0.48316 D54 1.50013 -0.00037 0.00093 0.01050 0.01143 1.51156 D55 -0.05008 0.00027 0.00197 0.01858 0.02054 -0.02953 D56 2.06877 0.00011 -0.00050 0.02249 0.02197 2.09074 D57 -2.22243 0.00036 -0.00054 0.02524 0.02471 -2.19772 D58 1.16289 0.00038 0.00522 0.01107 0.01628 1.17916 D59 -3.00146 0.00022 0.00275 0.01498 0.01771 -2.98375 D60 -1.00947 0.00048 0.00271 0.01773 0.02044 -0.98903 D61 -0.06282 0.00117 0.00684 -0.00352 0.00338 -0.05944 D62 -2.48718 0.00129 0.00477 0.00383 0.00863 -2.47855 D63 2.41653 0.00093 0.00663 -0.00825 -0.00152 2.41501 D64 -0.00782 0.00105 0.00456 -0.00090 0.00373 -0.00409 D65 -0.05288 0.00027 0.00212 0.01947 0.02161 -0.03126 D66 3.09187 -0.00013 -0.00033 0.00907 0.00875 3.10061 D67 2.06368 0.00044 0.00134 0.02243 0.02378 2.08746 D68 -1.07477 0.00004 -0.00111 0.01203 0.01092 -1.06385 D69 -2.22468 0.00059 -0.00011 0.02698 0.02691 -2.19777 D70 0.92006 0.00020 -0.00256 0.01658 0.01404 0.93410 D71 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D72 -3.13829 -0.00041 -0.00254 -0.01085 -0.01340 3.13149 D73 3.13821 0.00041 0.00255 0.01082 0.01339 -3.13159 D74 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00002 D75 0.05307 -0.00027 -0.00211 -0.01957 -0.02170 0.03138 D76 -2.06338 -0.00044 -0.00133 -0.02259 -0.02393 -2.08731 D77 2.22496 -0.00059 0.00011 -0.02711 -0.02703 2.19793 D78 -3.09181 0.00013 0.00033 -0.00907 -0.00875 -3.10056 D79 1.07492 -0.00005 0.00111 -0.01209 -0.01098 1.06394 D80 -0.91992 -0.00020 0.00255 -0.01662 -0.01408 -0.93401 D81 1.45550 -0.00122 0.00175 -0.01047 -0.00873 1.44677 D82 -2.75766 -0.00067 0.00354 -0.00673 -0.00322 -2.76087 D83 -0.65107 -0.00095 0.00265 -0.00862 -0.00599 -0.65706 D84 2.75582 0.00067 -0.00358 0.00715 0.00359 2.75941 D85 -1.45734 0.00122 -0.00180 0.01089 0.00910 -1.44824 D86 0.64925 0.00095 -0.00268 0.00900 0.00633 0.65558 D87 -1.03586 -0.00027 -0.00090 -0.00168 -0.00258 -1.03844 D88 1.03417 0.00028 0.00088 0.00206 0.00294 1.03710 D89 3.14075 0.00000 0.00000 0.00017 0.00017 3.14092 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.075239 0.001800 NO RMS Displacement 0.016999 0.001200 NO Predicted change in Energy=-4.122295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881800 1.717535 0.015681 2 6 0 -2.022070 1.278715 0.901179 3 6 0 -2.202179 0.029752 1.349079 4 6 0 -1.292948 -1.133656 1.038188 5 6 0 -0.063430 -0.815110 0.170577 6 6 0 0.145237 0.631874 -0.348320 7 6 0 0.364630 -1.995510 -0.712286 8 6 0 1.004884 -1.642762 -2.029721 9 6 0 1.184621 -0.396712 -2.476550 10 6 0 0.774573 0.847079 -1.731676 11 6 0 1.006231 0.083019 0.786247 12 6 0 0.949099 0.601321 2.208804 13 17 0 2.819599 -0.311395 0.415708 14 1 0 -1.311986 2.105626 -0.918807 15 1 0 -0.368558 2.578177 0.472984 16 1 0 -2.737782 2.053725 1.168501 17 1 0 -3.062429 -0.197362 1.975773 18 1 0 -0.973124 -1.613989 1.976402 19 1 0 -1.889037 -1.896037 0.516259 20 1 0 -0.527688 -2.604320 -0.918740 21 1 0 1.041638 -2.647674 -0.140647 22 1 0 1.340909 -2.485082 -2.630698 23 1 0 1.665818 -0.232684 -3.438384 24 1 0 0.048699 1.392647 -2.352135 25 1 0 1.642131 1.516572 -1.634022 26 1 0 1.331864 -0.153276 2.903951 27 1 0 1.571042 1.496650 2.312367 28 1 0 -0.071644 0.853578 2.499685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508935 0.000000 3 C 2.523879 1.339016 0.000000 4 C 3.056772 2.523871 1.508931 0.000000 5 C 2.666086 2.958742 2.583971 1.538160 0.000000 6 C 1.538169 2.583965 2.958730 2.666060 1.551308 7 C 3.983745 4.361211 3.865155 2.560179 1.534936 8 C 4.362893 5.127149 4.949631 3.866689 2.582172 9 C 3.866697 4.949644 5.127156 4.362891 2.956344 10 C 2.560180 3.865158 4.361208 3.983730 2.661520 11 C 2.613441 3.257838 3.257839 2.613426 1.526387 12 C 3.067232 3.316111 3.316077 3.067126 2.680645 13 Cl 4.239921 5.119169 5.119162 4.239887 2.936950 14 H 1.099519 2.121402 3.200782 3.784593 3.358028 15 H 1.101476 2.146172 3.259476 3.866738 3.420373 16 H 2.210585 1.088276 2.101415 3.501988 4.047002 17 H 3.501990 2.101406 1.088281 2.210605 3.554482 18 H 3.866758 3.259468 2.146158 1.101478 2.174110 19 H 3.784575 3.200768 2.121393 1.099526 2.149592 20 H 4.435872 4.541282 3.858142 2.564769 2.145558 21 H 4.772746 5.088049 4.462090 3.021952 2.162482 22 H 5.441115 6.160353 5.892070 4.714263 3.550791 23 H 4.714262 5.892083 6.160363 5.441115 4.044022 24 H 2.564748 3.858123 4.541247 4.435821 3.354227 25 H 3.021942 4.462083 5.088050 4.772746 3.406208 26 H 4.091742 4.160598 3.865306 3.366282 3.139459 27 H 3.367490 3.866446 4.161360 4.092002 3.550070 28 H 2.751918 2.557368 2.557687 2.752573 2.865193 6 7 8 9 10 6 C 0.000000 7 C 2.661531 0.000000 8 C 2.956360 1.506649 0.000000 9 C 2.582183 2.518167 1.335890 0.000000 10 C 1.534943 3.047544 2.518171 1.506650 0.000000 11 C 1.526366 2.641502 3.302726 3.302697 2.641475 12 C 2.680673 3.951949 4.796260 4.796257 3.951992 13 Cl 2.936955 3.183628 3.323530 3.323491 3.183623 14 H 2.149628 4.435427 4.544495 3.862811 2.568740 15 H 2.174080 4.781323 5.095705 4.467895 3.027206 16 H 3.554463 5.436784 6.156313 5.888657 4.712076 17 H 4.046995 4.712084 5.888650 6.156326 5.436784 18 H 3.420375 3.027241 4.467926 5.095724 4.781333 19 H 3.357991 2.568703 3.862764 4.544476 4.435394 20 H 3.354274 1.099775 2.123122 3.198797 3.777420 21 H 3.406185 1.100195 2.140047 3.247109 3.849156 22 H 4.044043 2.207511 1.087928 2.099875 3.497467 23 H 3.550791 3.497464 2.099877 1.087925 2.207500 24 H 2.145546 3.777370 3.198741 2.123112 1.099776 25 H 2.162501 3.849198 3.247161 2.140053 1.100188 26 H 3.549903 4.172114 5.163971 5.388017 4.774968 27 H 3.140066 4.774844 5.387965 5.164094 4.172600 28 H 2.864843 4.315599 5.282627 5.282456 4.315153 11 12 13 14 15 11 C 0.000000 12 C 1.515113 0.000000 13 Cl 1.892397 2.747183 0.000000 14 H 3.517425 4.142148 4.969197 0.000000 15 H 2.866007 2.942321 4.303168 1.746552 0.000000 16 H 4.248227 4.096925 6.086458 2.528328 2.524285 17 H 4.248244 4.096895 6.086465 4.092237 4.149571 18 H 2.866034 2.942201 4.303169 4.725738 4.494444 19 H 3.517404 4.142043 4.969151 4.290188 4.725709 20 H 3.532941 4.715778 4.271134 4.774800 5.368472 21 H 2.883933 4.010543 2.988123 5.360872 5.447451 22 H 4.287501 5.753275 4.023932 5.571626 6.179944 23 H 4.287450 5.753258 4.023858 4.547887 5.228616 24 H 3.532908 4.715833 4.271136 2.101008 3.092068 25 H 2.883946 4.010647 2.988192 3.096017 3.099895 26 H 2.155584 1.095060 2.903396 5.167791 4.032601 27 H 2.155553 1.095059 2.902625 4.373006 2.883588 28 H 2.165974 1.090945 3.749587 3.846058 2.677671 16 17 18 19 20 16 H 0.000000 17 H 2.413395 0.000000 18 H 4.149560 2.524287 0.000000 19 H 4.092237 2.528344 1.746558 0.000000 20 H 5.562236 4.538344 3.092089 2.100990 0.000000 21 H 6.172604 5.227488 3.099947 3.096021 1.752168 22 H 7.188212 6.770718 5.228663 4.547842 2.537060 23 H 6.770727 7.188231 6.179961 5.571619 4.096917 24 H 4.538323 5.562197 5.368446 4.774720 4.285159 25 H 5.227456 6.172607 5.447488 5.360855 4.711846 26 H 4.944154 4.491467 2.882187 4.371784 4.906986 27 H 4.492742 4.944899 4.032584 5.168025 5.626960 28 H 3.212585 3.213060 2.678689 3.846723 4.883714 21 22 23 24 25 21 H 0.000000 22 H 2.513236 0.000000 23 H 4.134833 2.414791 0.000000 24 H 4.711773 4.096850 2.537067 0.000000 25 H 4.464495 4.134892 2.513202 1.752162 0.000000 26 H 3.946622 6.005808 6.351617 5.626974 4.845395 27 H 4.844891 6.351459 6.005890 4.907741 3.947079 28 H 4.524325 6.281941 6.281672 4.883159 4.523728 26 27 28 26 H 0.000000 27 H 1.769021 0.000000 28 H 1.773984 1.773992 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541928 -0.403469 -1.528386 2 6 0 -2.780973 -0.466431 -0.669499 3 6 0 -2.780970 -0.466378 0.669517 4 6 0 -1.541921 -0.403326 1.528385 5 6 0 -0.204715 -0.297410 0.775659 6 6 0 -0.204725 -0.297457 -0.775649 7 6 0 0.954872 -0.969472 1.523802 8 6 0 2.047131 -1.556462 0.667997 9 6 0 2.047153 -1.556465 -0.667893 10 6 0 0.954876 -0.969568 -1.523742 11 6 0 0.054557 0.991350 -0.000056 12 6 0 -0.891226 2.175016 -0.000016 13 17 0 1.812947 1.690800 -0.000058 14 1 0 -1.513769 -1.313335 -2.145064 15 1 0 -1.632078 0.426206 -2.247248 16 1 0 -3.725547 -0.525975 -1.206694 17 1 0 -3.725558 -0.525901 1.206702 18 1 0 -1.632106 0.426391 2.247195 19 1 0 -1.513746 -1.313160 2.145124 20 1 0 0.535595 -1.776143 2.142666 21 1 0 1.392956 -0.250691 2.232228 22 1 0 2.883794 -1.995284 1.207459 23 1 0 2.883833 -1.995271 -1.207332 24 1 0 0.535590 -1.776322 -2.142493 25 1 0 1.392932 -0.250879 -2.232267 26 1 0 -0.721264 2.797336 0.884849 27 1 0 -0.720331 2.798087 -0.884171 28 1 0 -1.933184 1.851776 -0.000694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0289678 0.6744067 0.5926593 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 933.1335478199 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934369. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309242338 A.U. after 11 cycles Convg = 0.5473D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384563 -0.001023975 -0.000068419 2 6 0.000318988 -0.000905327 -0.000342678 3 6 0.000502156 0.000382768 -0.000801102 4 6 -0.000130405 0.000802103 -0.000730340 5 6 0.001357813 -0.000584752 0.000509471 6 6 0.001502224 0.000417718 0.000137378 7 6 -0.000578320 0.000741707 -0.001094223 8 6 -0.000236681 0.000588668 0.000341024 9 6 -0.000349733 -0.000161928 0.000611605 10 6 -0.000847555 -0.001088850 -0.000437827 11 6 -0.003935612 0.001206511 0.001810461 12 6 0.002148747 -0.000573186 -0.000749865 13 17 0.000626120 -0.000073379 0.000049560 14 1 -0.000306609 0.000258245 -0.000148423 15 1 0.000416324 0.000249030 0.000310802 16 1 -0.000114693 0.000178523 0.000047522 17 1 -0.000146018 -0.000075735 0.000137465 18 1 0.000369478 -0.000094497 0.000431826 19 1 -0.000373330 -0.000205794 0.000023293 20 1 -0.000132389 -0.000435712 -0.000193367 21 1 0.000546834 -0.000100569 0.000405686 22 1 -0.000149786 -0.000204536 -0.000150823 23 1 -0.000107173 0.000093824 -0.000261550 24 1 -0.000034597 0.000235226 -0.000435147 25 1 0.000591673 0.000192054 0.000304064 26 1 -0.000066276 0.000063120 0.000082333 27 1 -0.000078255 0.000021492 0.000098289 28 1 -0.000408365 0.000097251 0.000112987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935612 RMS 0.000721115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000965285 RMS 0.000285531 Search for a local minimum. Step number 4 out of a maximum of 168 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 4 DE= -4.52D-04 DEPred=-4.12D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.2158D+00 3.9250D-01 Trust test= 1.10D+00 RLast= 1.31D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.00640 0.00840 0.00887 0.01053 Eigenvalues --- 0.01436 0.01493 0.01695 0.01739 0.01899 Eigenvalues --- 0.01946 0.02740 0.02983 0.03038 0.03339 Eigenvalues --- 0.03898 0.04110 0.04126 0.05546 0.05682 Eigenvalues --- 0.05727 0.05750 0.05822 0.05977 0.06925 Eigenvalues --- 0.09239 0.09988 0.09990 0.10002 0.10003 Eigenvalues --- 0.10466 0.10513 0.10664 0.11472 0.12656 Eigenvalues --- 0.15619 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.16190 0.16695 0.18309 0.18979 Eigenvalues --- 0.20038 0.21779 0.21992 0.21996 0.23326 Eigenvalues --- 0.24451 0.29173 0.29259 0.29376 0.29908 Eigenvalues --- 0.30436 0.32052 0.32092 0.32100 0.32159 Eigenvalues --- 0.32191 0.32191 0.32298 0.32307 0.32325 Eigenvalues --- 0.32358 0.32412 0.33004 0.33280 0.33725 Eigenvalues --- 0.33739 0.34466 0.34696 0.34729 0.34745 Eigenvalues --- 0.34828 0.55613 0.55865 RFO step: Lambda=-2.00557001D-04 EMin= 5.23662358D-03 Quartic linear search produced a step of 0.11582. Iteration 1 RMS(Cart)= 0.01602793 RMS(Int)= 0.00012179 Iteration 2 RMS(Cart)= 0.00017219 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 -0.00048 -0.00042 -0.00266 -0.00308 2.84840 R2 2.90672 -0.00056 -0.00086 -0.00213 -0.00299 2.90373 R3 2.07779 0.00034 0.00042 0.00149 0.00191 2.07970 R4 2.08149 0.00052 0.00006 0.00166 0.00172 2.08321 R5 2.53037 -0.00064 0.00023 -0.00145 -0.00122 2.52915 R6 2.05654 0.00021 0.00000 0.00063 0.00064 2.05718 R7 2.85147 -0.00048 -0.00042 -0.00265 -0.00307 2.84840 R8 2.05655 0.00021 0.00000 0.00062 0.00062 2.05717 R9 2.90670 -0.00056 -0.00086 -0.00212 -0.00297 2.90373 R10 2.08149 0.00052 0.00006 0.00165 0.00171 2.08320 R11 2.07780 0.00033 0.00042 0.00148 0.00190 2.07970 R12 2.93155 -0.00038 0.00084 0.00406 0.00479 2.93634 R13 2.90061 0.00012 -0.00026 0.00020 -0.00007 2.90054 R14 2.88445 0.00011 -0.00186 -0.00366 -0.00547 2.87899 R15 2.90062 0.00011 -0.00026 0.00019 -0.00008 2.90055 R16 2.88441 0.00012 -0.00184 -0.00361 -0.00540 2.87901 R17 2.84715 -0.00062 -0.00062 -0.00325 -0.00386 2.84329 R18 2.07827 0.00038 0.00032 0.00158 0.00190 2.08017 R19 2.07907 0.00061 0.00016 0.00202 0.00218 2.08125 R20 2.52447 -0.00067 0.00000 -0.00141 -0.00139 2.52307 R21 2.05589 0.00020 0.00002 0.00059 0.00061 2.05650 R22 2.84716 -0.00062 -0.00062 -0.00325 -0.00387 2.84329 R23 2.05588 0.00020 0.00002 0.00060 0.00062 2.05650 R24 2.07827 0.00038 0.00032 0.00158 0.00190 2.08018 R25 2.07905 0.00061 0.00016 0.00203 0.00219 2.08125 R26 2.86315 -0.00062 -0.00035 -0.00204 -0.00239 2.86076 R27 3.57611 0.00061 0.00167 0.00692 0.00859 3.58470 R28 2.06936 -0.00001 -0.00001 -0.00015 -0.00016 2.06920 R29 2.06936 -0.00002 -0.00001 -0.00016 -0.00017 2.06919 R30 2.06159 0.00044 0.00055 0.00170 0.00225 2.06383 A1 2.02437 -0.00026 -0.00116 -0.00050 -0.00167 2.02269 A2 1.88152 -0.00014 0.00122 -0.00104 0.00019 1.88171 A3 1.91315 0.00023 -0.00035 0.00051 0.00015 1.91330 A4 1.88519 0.00031 0.00041 0.00203 0.00245 1.88764 A5 1.91624 -0.00011 -0.00034 -0.00186 -0.00221 1.91404 A6 1.83317 0.00000 0.00044 0.00107 0.00151 1.83468 A7 2.17633 0.00016 0.00061 0.00104 0.00163 2.17796 A8 2.01975 -0.00012 -0.00053 -0.00076 -0.00129 2.01846 A9 2.08705 -0.00005 -0.00009 -0.00023 -0.00032 2.08673 A10 2.17632 0.00017 0.00062 0.00105 0.00165 2.17797 A11 2.08703 -0.00004 -0.00009 -0.00022 -0.00031 2.08671 A12 2.01978 -0.00012 -0.00053 -0.00079 -0.00132 2.01847 A13 2.02439 -0.00027 -0.00116 -0.00051 -0.00170 2.02270 A14 1.91313 0.00023 -0.00035 0.00052 0.00016 1.91329 A15 1.88150 -0.00014 0.00123 -0.00102 0.00021 1.88171 A16 1.91629 -0.00011 -0.00035 -0.00191 -0.00226 1.91404 A17 1.88514 0.00032 0.00041 0.00208 0.00250 1.88765 A18 1.83317 0.00000 0.00044 0.00106 0.00150 1.83467 A19 2.08215 0.00010 0.00052 -0.00030 0.00022 2.08237 A20 1.96936 -0.00006 0.00027 -0.00283 -0.00255 1.96680 A21 2.04261 -0.00050 -0.00110 0.00171 0.00059 2.04320 A22 2.07991 -0.00021 0.00002 -0.00153 -0.00156 2.07835 A23 2.08181 0.00067 0.00041 0.00625 0.00666 2.08847 A24 2.08218 0.00010 0.00052 -0.00031 0.00021 2.08238 A25 1.96934 -0.00006 0.00027 -0.00283 -0.00255 1.96680 A26 2.04265 -0.00050 -0.00111 0.00171 0.00058 2.04322 A27 2.07989 -0.00021 0.00002 -0.00151 -0.00153 2.07835 A28 2.08179 0.00068 0.00041 0.00626 0.00666 2.08845 A29 2.02796 0.00020 -0.00023 0.00169 0.00136 2.02932 A30 1.88327 0.00020 0.00026 0.00175 0.00203 1.88530 A31 1.90563 -0.00022 -0.00030 -0.00208 -0.00235 1.90328 A32 1.88625 -0.00030 0.00009 -0.00163 -0.00150 1.88476 A33 1.90881 0.00006 -0.00004 -0.00047 -0.00049 1.90833 A34 1.84281 0.00005 0.00028 0.00072 0.00099 1.84380 A35 2.17491 0.00001 0.00030 0.00036 0.00057 2.17548 A36 2.01863 -0.00008 -0.00023 -0.00062 -0.00081 2.01782 A37 2.08961 0.00007 -0.00007 0.00025 0.00021 2.08982 A38 2.17491 0.00001 0.00029 0.00035 0.00056 2.17548 A39 2.08962 0.00007 -0.00007 0.00024 0.00021 2.08982 A40 2.01862 -0.00008 -0.00023 -0.00061 -0.00080 2.01782 A41 2.02796 0.00020 -0.00023 0.00169 0.00136 2.02932 A42 1.88325 0.00020 0.00026 0.00178 0.00206 1.88531 A43 1.90565 -0.00022 -0.00030 -0.00211 -0.00237 1.90329 A44 1.88624 -0.00030 0.00009 -0.00162 -0.00149 1.88475 A45 1.90883 0.00006 -0.00004 -0.00048 -0.00050 1.90832 A46 1.84280 0.00005 0.00028 0.00073 0.00100 1.84380 A47 2.15744 0.00096 0.00001 0.00817 0.00815 2.16559 A48 2.05998 -0.00029 -0.00043 -0.00382 -0.00426 2.05572 A49 2.15751 0.00097 0.00001 0.00817 0.00814 2.16565 A50 2.06000 -0.00029 -0.00043 -0.00383 -0.00426 2.05574 A51 1.86635 -0.00077 0.00004 -0.00701 -0.00694 1.85942 A52 1.92529 0.00015 0.00010 0.00095 0.00105 1.92633 A53 1.92524 0.00016 0.00009 0.00097 0.00106 1.92631 A54 1.94414 -0.00008 -0.00143 -0.00246 -0.00389 1.94025 A55 1.88058 -0.00009 0.00042 0.00046 0.00088 1.88146 A56 1.89349 -0.00007 0.00045 0.00007 0.00051 1.89401 A57 1.89350 -0.00007 0.00045 0.00007 0.00052 1.89402 D1 -0.02745 0.00000 -0.00122 0.01000 0.00878 -0.01867 D2 3.12586 -0.00007 0.00038 0.00595 0.00633 3.13219 D3 2.08770 0.00012 -0.00053 0.01152 0.01098 2.09868 D4 -1.04218 0.00004 0.00107 0.00747 0.00854 -1.03364 D5 -2.20919 0.00016 0.00046 0.01248 0.01294 -2.19625 D6 0.94411 0.00008 0.00207 0.00843 0.01049 0.95461 D7 0.02589 0.00000 0.00115 -0.00945 -0.00830 0.01759 D8 2.59897 -0.00036 0.00250 -0.01782 -0.01533 2.58364 D9 -1.16824 0.00005 0.00206 -0.00815 -0.00609 -1.17433 D10 -2.08729 0.00012 0.00002 -0.00932 -0.00929 -2.09658 D11 0.48579 -0.00024 0.00138 -0.01769 -0.01632 0.46947 D12 3.00176 0.00017 0.00094 -0.00802 -0.00709 2.99468 D13 2.20605 0.00001 -0.00055 -0.01071 -0.01125 2.19480 D14 -1.50406 -0.00035 0.00081 -0.01909 -0.01828 -1.52234 D15 1.01192 0.00006 0.00037 -0.00941 -0.00905 1.00287 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -3.12944 -0.00008 0.00167 -0.00421 -0.00254 -3.13198 D18 3.12948 0.00008 -0.00166 0.00417 0.00251 3.13199 D19 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D20 0.02740 0.00000 0.00122 -0.00996 -0.00874 0.01867 D21 2.20922 -0.00016 -0.00047 -0.01251 -0.01297 2.19625 D22 -2.08769 -0.00012 0.00053 -0.01154 -0.01101 -2.09870 D23 -3.12590 0.00008 -0.00038 -0.00592 -0.00630 -3.13220 D24 -0.94409 -0.00008 -0.00207 -0.00846 -0.01053 -0.95462 D25 1.04219 -0.00005 -0.00108 -0.00750 -0.00857 1.03361 D26 -0.02583 0.00000 -0.00116 0.00942 0.00826 -0.01757 D27 -2.59894 0.00036 -0.00250 0.01782 0.01534 -2.58361 D28 1.16826 -0.00005 -0.00207 0.00817 0.00611 1.17436 D29 -2.20602 -0.00001 0.00054 0.01073 0.01125 -2.19477 D30 1.50405 0.00035 -0.00080 0.01913 0.01833 1.52238 D31 -1.01194 -0.00006 -0.00037 0.00947 0.00910 -1.00284 D32 2.08732 -0.00012 -0.00003 0.00934 0.00930 2.09662 D33 -0.48580 0.00024 -0.00137 0.01774 0.01638 -0.46941 D34 -3.00179 -0.00017 -0.00094 0.00809 0.00715 -2.99463 D35 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D36 -2.53726 0.00033 -0.00153 0.00931 0.00778 -2.52948 D37 2.53722 -0.00033 0.00153 -0.00931 -0.00778 2.52944 D38 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D39 2.60342 -0.00024 -0.00084 -0.02672 -0.02755 2.57587 D40 0.48312 -0.00013 -0.00101 -0.02710 -0.02810 0.45502 D41 -1.51161 -0.00019 -0.00132 -0.02781 -0.02913 -1.54074 D42 0.02951 0.00001 -0.00237 -0.01876 -0.02113 0.00838 D43 -2.09080 0.00012 -0.00253 -0.01915 -0.02167 -2.11247 D44 2.19766 0.00006 -0.00284 -0.01986 -0.02271 2.17495 D45 -1.17918 -0.00028 -0.00188 -0.01871 -0.02056 -1.19973 D46 2.98370 -0.00018 -0.00204 -0.01909 -0.02110 2.96260 D47 0.98897 -0.00023 -0.00235 -0.01980 -0.02214 0.96683 D48 0.05957 0.00042 -0.00040 0.01071 0.01033 0.06990 D49 2.47853 -0.00007 -0.00100 0.00351 0.00251 2.48104 D50 -2.41490 0.00029 0.00016 0.00388 0.00402 -2.41088 D51 0.00406 -0.00020 -0.00044 -0.00332 -0.00380 0.00026 D52 -2.60343 0.00024 0.00084 0.02674 0.02757 -2.57586 D53 -0.48316 0.00013 0.00101 0.02716 0.02815 -0.45501 D54 1.51156 0.00019 0.00132 0.02787 0.02920 1.54076 D55 -0.02953 -0.00001 0.00238 0.01881 0.02118 -0.00835 D56 2.09074 -0.00012 0.00254 0.01922 0.02176 2.11250 D57 -2.19772 -0.00006 0.00286 0.01993 0.02280 -2.17492 D58 1.17916 0.00028 0.00189 0.01872 0.02058 1.19974 D59 -2.98375 0.00018 0.00205 0.01913 0.02116 -2.96259 D60 -0.98903 0.00023 0.00237 0.01985 0.02220 -0.96683 D61 -0.05944 -0.00042 0.00039 -0.01074 -0.01037 -0.06981 D62 -2.47855 0.00007 0.00100 -0.00352 -0.00253 -2.48108 D63 2.41501 -0.00028 -0.00018 -0.00389 -0.00404 2.41097 D64 -0.00409 0.00020 0.00043 0.00332 0.00379 -0.00030 D65 -0.03126 -0.00002 0.00250 0.01985 0.02238 -0.00888 D66 3.10061 0.00003 0.00101 0.01841 0.01943 3.12004 D67 2.08746 0.00014 0.00275 0.02204 0.02480 2.11226 D68 -1.06385 0.00019 0.00126 0.02059 0.02185 -1.04200 D69 -2.19777 0.00008 0.00312 0.02177 0.02492 -2.17285 D70 0.93410 0.00012 0.00163 0.02033 0.02197 0.95607 D71 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D72 3.13149 0.00005 -0.00155 -0.00151 -0.00308 3.12841 D73 -3.13159 -0.00005 0.00155 0.00157 0.00314 -3.12845 D74 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D75 0.03138 0.00002 -0.00251 -0.01994 -0.02248 0.00889 D76 -2.08731 -0.00014 -0.00277 -0.02216 -0.02494 -2.11225 D77 2.19793 -0.00008 -0.00313 -0.02190 -0.02506 2.17287 D78 -3.10056 -0.00003 -0.00101 -0.01844 -0.01946 -3.12002 D79 1.06394 -0.00019 -0.00127 -0.02066 -0.02192 1.04202 D80 -0.93401 -0.00012 -0.00163 -0.02040 -0.02204 -0.95605 D81 1.44677 -0.00040 -0.00101 -0.00689 -0.00794 1.43884 D82 -2.76087 -0.00032 -0.00037 -0.00511 -0.00552 -2.76639 D83 -0.65706 -0.00036 -0.00069 -0.00599 -0.00672 -0.66378 D84 2.75941 0.00033 0.00042 0.00555 0.00600 2.76540 D85 -1.44824 0.00040 0.00105 0.00733 0.00842 -1.43982 D86 0.65558 0.00037 0.00073 0.00645 0.00721 0.66279 D87 -1.03844 -0.00004 -0.00030 -0.00068 -0.00098 -1.03941 D88 1.03710 0.00004 0.00034 0.00110 0.00144 1.03854 D89 3.14092 0.00000 0.00002 0.00022 0.00024 3.14116 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.076172 0.001800 NO RMS Displacement 0.016027 0.001200 NO Predicted change in Energy=-1.063718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877913 1.717320 0.014297 2 6 0 -2.026421 1.272593 0.883275 3 6 0 -2.206440 0.024235 1.330968 4 6 0 -1.289288 -1.135328 1.037334 5 6 0 -0.056621 -0.814888 0.177713 6 6 0 0.152387 0.634453 -0.342047 7 6 0 0.370527 -1.993772 -0.707553 8 6 0 0.982608 -1.641438 -2.036106 9 6 0 1.162225 -0.396079 -2.482706 10 6 0 0.780267 0.847274 -1.726389 11 6 0 1.004353 0.086785 0.796062 12 6 0 0.954270 0.603852 2.217986 13 17 0 2.823154 -0.307327 0.428611 14 1 0 -1.298180 2.112436 -0.922946 15 1 0 -0.368030 2.574159 0.484514 16 1 0 -2.749055 2.044954 1.140832 17 1 0 -3.073554 -0.205274 1.947819 18 1 0 -0.970545 -1.603913 1.982893 19 1 0 -1.877837 -1.907140 0.518601 20 1 0 -0.517105 -2.616705 -0.896700 21 1 0 1.067269 -2.633228 -0.143091 22 1 0 1.300632 -2.484749 -2.646005 23 1 0 1.625509 -0.232379 -3.453719 24 1 0 0.064070 1.412986 -2.341819 25 1 0 1.663059 1.497871 -1.624547 26 1 0 1.337727 -0.151387 2.911920 27 1 0 1.576567 1.498983 2.320166 28 1 0 -0.067336 0.856406 2.510035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507307 0.000000 3 C 2.522924 1.338370 0.000000 4 C 3.058339 2.522932 1.507307 0.000000 5 C 2.667078 2.955589 2.579892 1.536586 0.000000 6 C 1.536588 2.579892 2.955574 2.667068 1.553843 7 C 3.981441 4.352612 3.855993 2.556666 1.534900 8 C 4.352809 5.105743 4.927644 3.855346 2.581507 9 C 3.855339 4.927652 5.105749 4.352825 2.956149 10 C 2.556664 3.856000 4.352614 3.981449 2.662475 11 C 2.610120 3.255663 3.255646 2.610089 1.523495 12 C 3.074566 3.333645 3.333593 3.074450 2.682804 13 Cl 4.238956 5.120669 5.120644 4.238905 2.934906 14 H 1.100529 2.120874 3.204006 3.793515 3.364840 15 H 1.102387 2.145541 3.255511 3.861946 3.417125 16 H 2.208528 1.088612 2.100926 3.500833 4.044193 17 H 3.500816 2.100912 1.088607 2.208526 3.550603 18 H 3.861935 3.255506 2.145532 1.102384 2.171748 19 H 3.793532 3.204023 2.120879 1.100530 2.150824 20 H 4.443408 4.535746 3.845897 2.555628 2.147779 21 H 4.768205 5.087218 4.466781 3.031579 2.161575 22 H 5.429609 6.135366 5.866078 4.700597 3.550206 23 H 4.700594 5.866093 6.135382 5.429633 4.044277 24 H 2.555628 3.845919 4.535770 4.443440 3.365417 25 H 3.031585 4.466787 5.087209 4.768197 3.399161 26 H 4.098457 4.178590 3.884762 3.373933 3.140116 27 H 3.374785 3.885541 4.179059 4.098582 3.551254 28 H 2.761687 2.580227 2.580401 2.762068 2.869331 6 7 8 9 10 6 C 0.000000 7 C 2.662470 0.000000 8 C 2.956143 1.504604 0.000000 9 C 2.581508 2.516064 1.335153 0.000000 10 C 1.534903 3.045891 2.516059 1.504604 0.000000 11 C 1.523509 2.644108 3.317891 3.317891 2.644110 12 C 2.682858 3.955652 4.810346 4.810365 3.955708 13 Cl 2.934938 3.185960 3.352952 3.352958 3.185988 14 H 2.150819 4.437558 4.531301 3.844358 2.562440 15 H 2.171749 4.778334 5.094016 4.468600 3.031305 16 H 3.550607 5.427672 6.132514 5.864024 4.702287 17 H 4.044172 4.702278 5.864015 6.132518 5.427669 18 H 3.417105 3.031330 4.468619 5.094030 4.778329 19 H 3.364851 2.562441 3.844382 4.531349 4.437600 20 H 3.365396 1.100779 2.120974 3.204176 3.790872 21 H 3.399167 1.101350 2.138766 3.238464 3.834462 22 H 4.044269 2.205391 1.088251 2.099611 3.495548 23 H 3.550209 3.495556 2.099618 1.088254 2.205392 24 H 2.147789 3.790875 3.204165 2.120968 1.100782 25 H 2.161579 3.834460 3.238464 2.138765 1.101349 26 H 3.551180 4.174978 5.179703 5.403024 4.777238 27 H 3.140553 4.777127 5.402974 5.179817 4.175335 28 H 2.869131 4.320661 5.292353 5.292258 4.320394 11 12 13 14 15 11 C 0.000000 12 C 1.513848 0.000000 13 Cl 1.896940 2.743144 0.000000 14 H 3.515666 4.149074 4.966624 0.000000 15 H 2.857888 2.938625 4.299970 1.749088 0.000000 16 H 4.247513 4.117238 6.090156 2.523642 2.525884 17 H 4.247490 4.117164 6.090121 4.094512 4.145644 18 H 2.857840 2.938436 4.299893 4.728900 4.479336 19 H 3.515643 4.148954 4.966570 4.309415 4.728924 20 H 3.533998 4.715740 4.271652 4.793282 5.373551 21 H 2.878270 4.008259 2.969813 5.359557 5.437908 22 H 4.306785 5.772161 4.063558 5.554896 6.178765 23 H 4.306778 5.772182 4.063552 4.522270 5.230729 24 H 3.534011 4.715822 4.271686 2.087620 3.085966 25 H 2.878264 4.008331 2.969851 3.104653 3.119592 26 H 2.155161 1.094975 2.897867 5.174853 4.028711 27 H 2.155138 1.094967 2.897363 4.377016 2.882200 28 H 2.162993 1.092133 3.747204 3.857194 2.672794 16 17 18 19 20 16 H 0.000000 17 H 2.412479 0.000000 18 H 4.145648 2.525880 0.000000 19 H 4.094538 2.523638 1.749079 0.000000 20 H 5.555557 4.521252 3.086003 2.087619 0.000000 21 H 6.172372 5.235769 3.119612 3.104624 1.754549 22 H 7.159491 6.740381 5.230756 4.522282 2.526192 23 H 6.740397 7.159507 6.178782 5.554960 4.100506 24 H 4.521273 5.555577 5.373568 4.793353 4.320248 25 H 5.235778 6.172358 5.437881 5.359583 4.713026 26 H 4.966131 4.515728 2.881153 4.376128 4.901407 27 H 4.516626 4.966564 4.028584 5.174960 5.627662 28 H 3.237125 3.237375 2.673356 3.857578 4.885759 21 22 23 24 25 21 H 0.000000 22 H 2.518151 0.000000 23 H 4.127465 2.414770 0.000000 24 H 4.713031 4.100482 2.526191 0.000000 25 H 4.428956 4.127468 2.518143 1.754551 0.000000 26 H 3.945348 6.027976 6.372656 5.627721 4.837916 27 H 4.837580 6.372528 6.028080 4.901953 3.945661 28 H 4.528129 6.294395 6.294246 4.885441 4.527749 26 27 28 26 H 0.000000 27 H 1.769446 0.000000 28 H 1.775208 1.775211 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538475 -0.397259 -1.529152 2 6 0 -2.773987 -0.474075 -0.669161 3 6 0 -2.773978 -0.473957 0.669210 4 6 0 -1.538466 -0.396993 1.529187 5 6 0 -0.203045 -0.288102 0.776931 6 6 0 -0.203054 -0.288226 -0.776912 7 6 0 0.953838 -0.967013 1.523000 8 6 0 2.027047 -1.583836 0.667672 9 6 0 2.027054 -1.583921 -0.667481 10 6 0 0.953840 -0.967224 -1.522892 11 6 0 0.052108 0.997273 -0.000081 12 6 0 -0.882468 2.188198 -0.000092 13 17 0 1.816004 1.695162 -0.000101 14 1 0 -1.506813 -1.302232 -2.154601 15 1 0 -1.633466 0.440186 -2.239729 16 1 0 -3.718464 -0.542014 -1.206212 17 1 0 -3.718452 -0.541808 1.206267 18 1 0 -1.633461 0.440580 2.239607 19 1 0 -1.506812 -1.301845 2.154814 20 1 0 0.530272 -1.758368 2.160231 21 1 0 1.410548 -0.241590 2.214483 22 1 0 2.852445 -2.043818 1.207510 23 1 0 2.852468 -2.043951 -1.207260 24 1 0 0.530289 -1.758677 -2.160017 25 1 0 1.410543 -0.241891 -2.214473 26 1 0 -0.708570 2.809176 0.884846 27 1 0 -0.707960 2.809604 -0.884599 28 1 0 -1.927132 1.869711 -0.000522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0213417 0.6774948 0.5925241 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.9781456402 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309348510 A.U. after 11 cycles Convg = 0.6059D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259905 -0.000035920 -0.000036612 2 6 -0.000277066 0.000068280 0.000266606 3 6 -0.000261293 0.000187358 0.000223302 4 6 -0.000246054 0.000068789 -0.000074864 5 6 0.000020027 -0.000352682 -0.000868591 6 6 0.000036450 -0.000283768 -0.000888825 7 6 -0.000237255 -0.000398118 0.000124718 8 6 0.000569762 -0.000049947 -0.000124244 9 6 0.000550955 -0.000183238 -0.000075616 10 6 -0.000117218 0.000431894 -0.000173391 11 6 -0.000193164 0.000464571 0.001224651 12 6 0.000032293 -0.000166144 -0.000455083 13 17 0.000213947 -0.000237450 -0.000576423 14 1 0.000103457 0.000044215 0.000552072 15 1 -0.000076528 0.000108124 -0.000015046 16 1 -0.000089071 -0.000045881 0.000019997 17 1 -0.000074879 0.000066664 -0.000018458 18 1 -0.000101171 -0.000070942 0.000050953 19 1 0.000138322 0.000287093 0.000464991 20 1 0.000468346 0.000061954 0.000226440 21 1 0.000069988 0.000034147 -0.000099751 22 1 -0.000251990 -0.000028208 -0.000128116 23 1 -0.000249553 0.000003221 -0.000138921 24 1 0.000457048 -0.000022551 0.000258468 25 1 0.000049656 -0.000104566 -0.000049328 26 1 -0.000139759 0.000069717 0.000005638 27 1 -0.000153505 -0.000009140 0.000036557 28 1 0.000018159 0.000092530 0.000268873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224651 RMS 0.000295485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000767027 RMS 0.000191917 Search for a local minimum. Step number 5 out of a maximum of 168 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 1 2 3 4 5 DE= -1.06D-04 DEPred=-1.06D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2158D+00 4.4252D-01 Trust test= 9.98D-01 RLast= 1.48D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00348 0.00651 0.00840 0.00888 0.01055 Eigenvalues --- 0.01458 0.01496 0.01694 0.01738 0.01899 Eigenvalues --- 0.01946 0.02762 0.03043 0.03261 0.03353 Eigenvalues --- 0.03907 0.04110 0.04152 0.05543 0.05731 Eigenvalues --- 0.05748 0.05798 0.05844 0.05927 0.06572 Eigenvalues --- 0.09232 0.09977 0.10000 0.10013 0.10046 Eigenvalues --- 0.10456 0.10501 0.10698 0.11461 0.12604 Eigenvalues --- 0.15746 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16025 0.16364 0.18288 0.18614 0.18928 Eigenvalues --- 0.19538 0.21728 0.21993 0.21998 0.23509 Eigenvalues --- 0.24559 0.29177 0.29259 0.29453 0.30202 Eigenvalues --- 0.30433 0.32059 0.32089 0.32096 0.32161 Eigenvalues --- 0.32191 0.32191 0.32296 0.32325 0.32348 Eigenvalues --- 0.32358 0.32506 0.32990 0.33708 0.33731 Eigenvalues --- 0.34127 0.34693 0.34708 0.34742 0.34753 Eigenvalues --- 0.39127 0.55601 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.55287850D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01708 -0.01708 Iteration 1 RMS(Cart)= 0.00844488 RMS(Int)= 0.00004951 Iteration 2 RMS(Cart)= 0.00006102 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84840 0.00034 -0.00005 0.00008 0.00003 2.84842 R2 2.90373 0.00077 -0.00005 0.00135 0.00130 2.90503 R3 2.07970 -0.00049 0.00003 -0.00095 -0.00092 2.07878 R4 2.08321 0.00004 0.00003 0.00053 0.00056 2.08377 R5 2.52915 -0.00017 -0.00002 -0.00038 -0.00041 2.52875 R6 2.05718 0.00003 0.00001 0.00025 0.00026 2.05744 R7 2.84840 0.00034 -0.00005 0.00008 0.00003 2.84842 R8 2.05717 0.00004 0.00001 0.00025 0.00026 2.05743 R9 2.90373 0.00077 -0.00005 0.00135 0.00130 2.90503 R10 2.08320 0.00004 0.00003 0.00054 0.00057 2.08377 R11 2.07970 -0.00049 0.00003 -0.00096 -0.00092 2.07878 R12 2.93634 0.00014 0.00008 0.00249 0.00255 2.93888 R13 2.90054 0.00043 0.00000 0.00105 0.00105 2.90159 R14 2.87899 0.00012 -0.00009 -0.00326 -0.00334 2.87564 R15 2.90055 0.00043 0.00000 0.00104 0.00103 2.90158 R16 2.87901 0.00011 -0.00009 -0.00326 -0.00334 2.87567 R17 2.84329 0.00037 -0.00007 0.00011 0.00004 2.84334 R18 2.08017 -0.00045 0.00003 -0.00086 -0.00083 2.07934 R19 2.08125 -0.00003 0.00004 0.00048 0.00051 2.08176 R20 2.52307 0.00007 -0.00002 0.00018 0.00016 2.52323 R21 2.05650 0.00002 0.00001 0.00022 0.00023 2.05673 R22 2.84329 0.00037 -0.00007 0.00011 0.00005 2.84334 R23 2.05650 0.00002 0.00001 0.00022 0.00023 2.05673 R24 2.08018 -0.00045 0.00003 -0.00086 -0.00083 2.07935 R25 2.08125 -0.00003 0.00004 0.00048 0.00052 2.08177 R26 2.86076 -0.00013 -0.00004 -0.00104 -0.00108 2.85968 R27 3.58470 0.00037 0.00015 0.00762 0.00776 3.59246 R28 2.06920 -0.00009 0.00000 -0.00044 -0.00044 2.06876 R29 2.06919 -0.00009 0.00000 -0.00044 -0.00044 2.06875 R30 2.06383 0.00008 0.00004 0.00118 0.00121 2.06505 A1 2.02269 0.00029 -0.00003 0.00006 0.00003 2.02272 A2 1.88171 -0.00014 0.00000 0.00023 0.00023 1.88194 A3 1.91330 -0.00020 0.00000 -0.00145 -0.00145 1.91185 A4 1.88764 0.00006 0.00004 0.00282 0.00286 1.89050 A5 1.91404 0.00002 -0.00004 -0.00068 -0.00072 1.91331 A6 1.83468 -0.00007 0.00003 -0.00099 -0.00097 1.83371 A7 2.17796 -0.00008 0.00003 0.00042 0.00044 2.17840 A8 2.01846 0.00013 -0.00002 0.00032 0.00030 2.01876 A9 2.08673 -0.00005 -0.00001 -0.00074 -0.00075 2.08598 A10 2.17797 -0.00008 0.00003 0.00041 0.00044 2.17841 A11 2.08671 -0.00005 -0.00001 -0.00073 -0.00073 2.08598 A12 2.01847 0.00013 -0.00002 0.00031 0.00029 2.01875 A13 2.02270 0.00029 -0.00003 0.00005 0.00002 2.02272 A14 1.91329 -0.00020 0.00000 -0.00145 -0.00144 1.91185 A15 1.88171 -0.00014 0.00000 0.00023 0.00023 1.88195 A16 1.91404 0.00002 -0.00004 -0.00070 -0.00074 1.91330 A17 1.88765 0.00006 0.00004 0.00283 0.00287 1.89052 A18 1.83467 -0.00007 0.00003 -0.00099 -0.00096 1.83371 A19 2.08237 -0.00021 0.00000 -0.00042 -0.00042 2.08196 A20 1.96680 0.00040 -0.00004 0.00376 0.00372 1.97052 A21 2.04320 -0.00027 0.00001 -0.00386 -0.00385 2.03935 A22 2.07835 -0.00006 -0.00003 -0.00005 -0.00011 2.07824 A23 2.08847 -0.00013 0.00011 -0.00131 -0.00120 2.08727 A24 2.08238 -0.00021 0.00000 -0.00043 -0.00043 2.08196 A25 1.96680 0.00040 -0.00004 0.00377 0.00373 1.97053 A26 2.04322 -0.00027 0.00001 -0.00386 -0.00386 2.03937 A27 2.07835 -0.00006 -0.00003 -0.00004 -0.00010 2.07825 A28 2.08845 -0.00013 0.00011 -0.00131 -0.00120 2.08725 A29 2.02932 0.00011 0.00002 -0.00047 -0.00049 2.02883 A30 1.88530 -0.00004 0.00003 0.00147 0.00152 1.88682 A31 1.90328 0.00007 -0.00004 -0.00035 -0.00038 1.90290 A32 1.88476 0.00006 -0.00003 0.00125 0.00124 1.88600 A33 1.90833 -0.00016 -0.00001 -0.00148 -0.00147 1.90685 A34 1.84380 -0.00005 0.00002 -0.00037 -0.00036 1.84345 A35 2.17548 -0.00005 0.00001 0.00063 0.00060 2.17609 A36 2.01782 0.00002 -0.00001 -0.00033 -0.00032 2.01749 A37 2.08982 0.00003 0.00000 -0.00026 -0.00024 2.08958 A38 2.17548 -0.00005 0.00001 0.00063 0.00060 2.17608 A39 2.08982 0.00003 0.00000 -0.00026 -0.00024 2.08958 A40 2.01782 0.00002 -0.00001 -0.00032 -0.00032 2.01750 A41 2.02932 0.00011 0.00002 -0.00047 -0.00049 2.02883 A42 1.88531 -0.00004 0.00004 0.00148 0.00152 1.88683 A43 1.90329 0.00007 -0.00004 -0.00036 -0.00039 1.90290 A44 1.88475 0.00006 -0.00003 0.00126 0.00125 1.88600 A45 1.90832 -0.00016 -0.00001 -0.00148 -0.00148 1.90685 A46 1.84380 -0.00005 0.00002 -0.00037 -0.00036 1.84344 A47 2.16559 -0.00003 0.00014 0.00329 0.00343 2.16902 A48 2.05572 -0.00036 -0.00007 -0.00464 -0.00472 2.05099 A49 2.16565 -0.00003 0.00014 0.00326 0.00340 2.16905 A50 2.05574 -0.00036 -0.00007 -0.00466 -0.00474 2.05100 A51 1.85942 0.00048 -0.00012 0.00049 0.00038 1.85979 A52 1.92633 0.00003 0.00002 0.00051 0.00053 1.92686 A53 1.92631 0.00004 0.00002 0.00054 0.00055 1.92686 A54 1.94025 0.00034 -0.00007 -0.00026 -0.00033 1.93992 A55 1.88146 -0.00001 0.00002 0.00083 0.00084 1.88230 A56 1.89401 -0.00021 0.00001 -0.00081 -0.00080 1.89320 A57 1.89402 -0.00021 0.00001 -0.00081 -0.00081 1.89321 D1 -0.01867 0.00006 0.00015 0.00272 0.00287 -0.01580 D2 3.13219 0.00001 0.00011 0.00395 0.00406 3.13625 D3 2.09868 0.00023 0.00019 0.00661 0.00679 2.10547 D4 -1.03364 0.00019 0.00015 0.00784 0.00798 -1.02566 D5 -2.19625 -0.00002 0.00022 0.00482 0.00504 -2.19121 D6 0.95461 -0.00007 0.00018 0.00605 0.00623 0.96084 D7 0.01759 -0.00006 -0.00014 -0.00258 -0.00272 0.01488 D8 2.58364 0.00016 -0.00026 0.00294 0.00268 2.58632 D9 -1.17433 0.00012 -0.00010 0.00051 0.00040 -1.17393 D10 -2.09658 -0.00012 -0.00016 -0.00508 -0.00524 -2.10182 D11 0.46947 0.00009 -0.00028 0.00044 0.00016 0.46962 D12 2.99468 0.00005 -0.00012 -0.00199 -0.00212 2.99256 D13 2.19480 -0.00009 -0.00019 -0.00507 -0.00526 2.18954 D14 -1.52234 0.00013 -0.00031 0.00045 0.00013 -1.52221 D15 1.00287 0.00009 -0.00015 -0.00198 -0.00214 1.00074 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.13198 -0.00005 -0.00004 0.00126 0.00122 -3.13076 D18 3.13199 0.00005 0.00004 -0.00127 -0.00123 3.13076 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 0.01867 -0.00006 -0.00015 -0.00272 -0.00287 0.01580 D21 2.19625 0.00002 -0.00022 -0.00484 -0.00506 2.19119 D22 -2.09870 -0.00023 -0.00019 -0.00661 -0.00680 -2.10550 D23 -3.13220 -0.00001 -0.00011 -0.00394 -0.00405 -3.13625 D24 -0.95462 0.00007 -0.00018 -0.00606 -0.00624 -0.96086 D25 1.03361 -0.00019 -0.00015 -0.00784 -0.00798 1.02563 D26 -0.01757 0.00006 0.00014 0.00257 0.00270 -0.01487 D27 -2.58361 -0.00016 0.00026 -0.00293 -0.00267 -2.58628 D28 1.17436 -0.00012 0.00010 -0.00052 -0.00041 1.17395 D29 -2.19477 0.00009 0.00019 0.00507 0.00526 -2.18951 D30 1.52238 -0.00013 0.00031 -0.00043 -0.00012 1.52227 D31 -1.00284 -0.00009 0.00016 0.00199 0.00215 -1.00069 D32 2.09662 0.00012 0.00016 0.00507 0.00523 2.10185 D33 -0.46941 -0.00009 0.00028 -0.00043 -0.00014 -0.46956 D34 -2.99463 -0.00006 0.00012 0.00199 0.00212 -2.99251 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D36 -2.52948 -0.00038 0.00013 -0.00709 -0.00695 -2.53643 D37 2.52944 0.00038 -0.00013 0.00708 0.00695 2.53639 D38 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D39 2.57587 0.00012 -0.00047 -0.00959 -0.01005 2.56582 D40 0.45502 0.00001 -0.00048 -0.01205 -0.01253 0.44249 D41 -1.54074 0.00005 -0.00050 -0.01222 -0.01271 -1.55346 D42 0.00838 -0.00004 -0.00036 -0.01494 -0.01530 -0.00692 D43 -2.11247 -0.00015 -0.00037 -0.01740 -0.01777 -2.13025 D44 2.17495 -0.00011 -0.00039 -0.01757 -0.01796 2.15699 D45 -1.19973 0.00004 -0.00035 -0.01300 -0.01335 -1.21308 D46 2.96260 -0.00008 -0.00036 -0.01547 -0.01582 2.94677 D47 0.96683 -0.00003 -0.00038 -0.01563 -0.01601 0.95083 D48 0.06990 0.00011 0.00018 0.00341 0.00359 0.07349 D49 2.48104 0.00042 0.00004 0.00201 0.00205 2.48309 D50 -2.41088 -0.00004 0.00007 0.00427 0.00433 -2.40656 D51 0.00026 0.00027 -0.00006 0.00287 0.00279 0.00305 D52 -2.57586 -0.00012 0.00047 0.00961 0.01007 -2.56579 D53 -0.45501 -0.00001 0.00048 0.01209 0.01256 -0.44245 D54 1.54076 -0.00005 0.00050 0.01225 0.01274 1.55350 D55 -0.00835 0.00004 0.00036 0.01496 0.01533 0.00698 D56 2.11250 0.00015 0.00037 0.01745 0.01782 2.13032 D57 -2.17492 0.00011 0.00039 0.01760 0.01800 -2.15692 D58 1.19974 -0.00004 0.00035 0.01303 0.01337 1.21312 D59 -2.96259 0.00008 0.00036 0.01551 0.01586 -2.94673 D60 -0.96683 0.00003 0.00038 0.01567 0.01605 -0.95078 D61 -0.06981 -0.00011 -0.00018 -0.00347 -0.00365 -0.07346 D62 -2.48108 -0.00042 -0.00004 -0.00200 -0.00204 -2.48311 D63 2.41097 0.00004 -0.00007 -0.00433 -0.00439 2.40658 D64 -0.00030 -0.00027 0.00006 -0.00286 -0.00277 -0.00307 D65 -0.00888 0.00004 0.00038 0.01585 0.01624 0.00736 D66 3.12004 0.00014 0.00033 0.02037 0.02070 3.14074 D67 2.11226 0.00010 0.00042 0.01844 0.01886 2.13113 D68 -1.04200 0.00020 0.00037 0.02295 0.02332 -1.01868 D69 -2.17285 -0.00001 0.00043 0.01791 0.01834 -2.15451 D70 0.95607 0.00009 0.00038 0.02242 0.02280 0.97887 D71 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D72 3.12841 0.00010 -0.00005 0.00471 0.00465 3.13306 D73 -3.12845 -0.00010 0.00005 -0.00466 -0.00460 -3.13305 D74 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D75 0.00889 -0.00004 -0.00038 -0.01590 -0.01630 -0.00740 D76 -2.11225 -0.00010 -0.00043 -0.01850 -0.01893 -2.13118 D77 2.17287 0.00001 -0.00043 -0.01797 -0.01841 2.15446 D78 -3.12002 -0.00014 -0.00033 -0.02040 -0.02074 -3.14076 D79 1.04202 -0.00020 -0.00037 -0.02300 -0.02337 1.01865 D80 -0.95605 -0.00009 -0.00038 -0.02247 -0.02285 -0.97890 D81 1.43884 0.00000 -0.00014 -0.00390 -0.00405 1.43479 D82 -2.76639 0.00003 -0.00009 -0.00221 -0.00232 -2.76871 D83 -0.66378 0.00001 -0.00011 -0.00305 -0.00318 -0.66695 D84 2.76540 -0.00003 0.00010 0.00266 0.00277 2.76817 D85 -1.43982 0.00001 0.00014 0.00434 0.00450 -1.43533 D86 0.66279 -0.00001 0.00012 0.00351 0.00364 0.66643 D87 -1.03941 -0.00002 -0.00002 -0.00066 -0.00067 -1.04009 D88 1.03854 0.00002 0.00002 0.00103 0.00105 1.03960 D89 3.14116 0.00000 0.00000 0.00019 0.00020 3.14135 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.036854 0.001800 NO RMS Displacement 0.008445 0.001200 NO Predicted change in Energy=-3.425198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878204 1.717916 0.014526 2 6 0 -2.027713 1.272078 0.881635 3 6 0 -2.207717 0.023920 1.329251 4 6 0 -1.289729 -1.135562 1.037846 5 6 0 -0.057083 -0.815927 0.176662 6 6 0 0.152122 0.634670 -0.343547 7 6 0 0.377372 -1.994986 -0.705770 8 6 0 0.977174 -1.642018 -2.039771 9 6 0 1.156801 -0.396579 -2.486398 10 6 0 0.787363 0.847561 -1.725124 11 6 0 0.998721 0.087758 0.796564 12 6 0 0.950161 0.604488 2.218054 13 17 0 2.820806 -0.307968 0.425900 14 1 0 -1.297223 2.118975 -0.920176 15 1 0 -0.367630 2.572128 0.489445 16 1 0 -2.752395 2.043360 1.137247 17 1 0 -3.076713 -0.205489 1.943732 18 1 0 -0.969236 -1.599451 1.985475 19 1 0 -1.878346 -1.910486 0.524901 20 1 0 -0.502800 -2.630553 -0.884939 21 1 0 1.086771 -2.622449 -0.143087 22 1 0 1.282103 -2.485596 -2.656175 23 1 0 1.606930 -0.233460 -3.463812 24 1 0 0.082461 1.427026 -2.340012 25 1 0 1.679213 1.484954 -1.616007 26 1 0 1.333210 -0.150688 2.911913 27 1 0 1.571713 1.499873 2.320057 28 1 0 -0.071833 0.857206 2.511008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507321 0.000000 3 C 2.523039 1.338156 0.000000 4 C 3.059227 2.523044 1.507321 0.000000 5 C 2.668499 2.956372 2.580510 1.537277 0.000000 6 C 1.537274 2.580512 2.956367 2.668501 1.555190 7 C 3.985090 4.356375 3.860049 2.560865 1.535454 8 C 4.353358 5.104500 4.926377 3.855784 2.581606 9 C 3.855770 4.926377 5.104506 4.353378 2.956562 10 C 2.560862 3.860059 4.356385 3.985108 2.664032 11 C 2.606117 3.251024 3.251011 2.606095 1.521725 12 C 3.072161 3.331580 3.331549 3.072096 2.683170 13 Cl 4.237465 5.119802 5.119788 4.237438 2.932982 14 H 1.100043 2.120701 3.205960 3.798146 3.369667 15 H 1.102684 2.144719 3.253392 3.859790 3.416605 16 H 2.208847 1.088750 2.100399 3.500688 4.045114 17 H 3.500680 2.100394 1.088747 2.208841 3.551526 18 H 3.859773 3.253385 2.144714 1.102683 2.172035 19 H 3.798166 3.205977 2.120705 1.100041 2.153214 20 H 4.456360 4.547161 3.854297 2.559562 2.149076 21 H 4.767047 5.090914 4.474896 3.041905 2.161981 22 H 5.428543 6.131157 5.861751 4.699223 3.550518 23 H 4.699212 5.861756 6.131169 5.428567 4.044905 24 H 2.559560 3.854329 4.547209 4.456420 3.374012 25 H 3.041923 4.474911 5.090912 4.767038 3.394472 26 H 4.095959 4.176373 3.882456 3.370743 3.139594 27 H 3.371218 3.882887 4.176628 4.096026 3.551063 28 H 2.761065 2.579233 2.579325 2.761268 2.872066 6 7 8 9 10 6 C 0.000000 7 C 2.664025 0.000000 8 C 2.956551 1.504628 0.000000 9 C 2.581601 2.516555 1.335238 0.000000 10 C 1.535450 3.047498 2.516552 1.504628 0.000000 11 C 1.521741 2.642140 3.322256 3.322260 2.642136 12 C 2.683203 3.953998 4.814208 4.814220 3.954016 13 Cl 2.933000 3.177589 3.355324 3.355331 3.177584 14 H 2.153199 4.446899 4.535576 3.847505 2.570979 15 H 2.172041 4.779341 5.095534 4.471326 3.035203 16 H 3.551531 5.431426 6.130672 5.862245 4.706696 17 H 4.045106 4.706683 5.862244 6.130677 5.431436 18 H 3.416589 3.035226 4.471345 5.095545 4.779335 19 H 3.369692 2.570984 3.847546 4.535632 4.446958 20 H 3.373975 1.100341 2.121594 3.210855 3.803644 21 H 3.394492 1.101621 2.137911 3.232725 3.825370 22 H 4.044893 2.205292 1.088374 2.099646 3.495934 23 H 3.550517 3.495938 2.099649 1.088376 2.205296 24 H 2.149082 3.803667 3.210871 2.121596 1.100342 25 H 2.161977 3.825350 3.232706 2.137911 1.101623 26 H 3.551025 4.171653 5.183628 5.406787 4.774574 27 H 3.139841 4.774528 5.406760 5.183696 4.171835 28 H 2.871962 4.322551 5.296804 5.296753 4.322398 11 12 13 14 15 11 C 0.000000 12 C 1.513276 0.000000 13 Cl 1.901048 2.746581 0.000000 14 H 3.513460 4.146432 4.965897 0.000000 15 H 2.851900 2.931940 4.297106 1.748291 0.000000 16 H 4.243974 4.116724 6.090593 2.521157 2.527122 17 H 4.243955 4.116677 6.090570 4.095325 4.143578 18 H 2.851849 2.931813 4.297048 4.730441 4.472372 19 H 3.513446 4.146362 4.965873 4.320013 4.730471 20 H 3.531464 4.712235 4.261345 4.815638 5.382852 21 H 2.869829 4.000847 2.947447 5.363618 5.431299 22 H 4.315537 5.780736 4.075396 5.555959 6.180381 23 H 4.315542 5.780753 4.075402 4.520856 5.234353 24 H 3.531470 4.712264 4.261338 2.097202 3.085396 25 H 2.869795 4.000845 2.947403 3.121752 3.131204 26 H 2.154865 1.094741 2.901369 5.172568 4.021808 27 H 2.154859 1.094735 2.901095 4.371864 2.874357 28 H 2.162743 1.092776 3.751355 3.855732 2.667428 16 17 18 19 20 16 H 0.000000 17 H 2.411000 0.000000 18 H 4.143575 2.527119 0.000000 19 H 4.095342 2.521146 1.748284 0.000000 20 H 5.567348 4.528503 3.085451 2.097206 0.000000 21 H 6.176425 5.247009 3.131208 3.121702 1.754180 22 H 7.153925 6.734783 5.234376 4.520888 2.518763 23 H 6.734787 7.153937 6.180396 5.556024 4.104583 24 H 4.528532 5.567400 5.382886 4.815753 4.350139 25 H 5.247034 6.176420 5.431253 5.363649 4.715192 26 H 4.965426 4.515284 2.873753 4.371362 4.892520 27 H 4.515786 4.965656 4.021713 5.172624 5.624591 28 H 3.237220 3.237349 2.667711 3.855935 4.886988 21 22 23 24 25 21 H 0.000000 22 H 2.524380 0.000000 23 H 4.123718 2.414520 0.000000 24 H 4.715227 4.104596 2.518759 0.000000 25 H 4.403548 4.123701 2.524392 1.754182 0.000000 26 H 3.937430 6.038047 6.382135 5.624613 4.826707 27 H 4.826571 6.382062 6.038114 4.892793 3.937560 28 H 4.527094 6.301369 6.301291 4.886808 4.526862 26 27 28 26 H 0.000000 27 H 1.769613 0.000000 28 H 1.775027 1.775028 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538002 -0.398967 -1.529605 2 6 0 -2.772846 -0.480562 -0.669071 3 6 0 -2.772846 -0.480495 0.669085 4 6 0 -1.538009 -0.398816 1.529622 5 6 0 -0.201769 -0.288619 0.777599 6 6 0 -0.201767 -0.288690 -0.777590 7 6 0 0.960886 -0.958746 1.523778 8 6 0 2.028176 -1.584749 0.667671 9 6 0 2.028181 -1.584797 -0.667567 10 6 0 0.960904 -0.958835 -1.523720 11 6 0 0.045257 0.995868 -0.000038 12 6 0 -0.890167 2.185400 -0.000051 13 17 0 1.812530 1.696386 -0.000049 14 1 0 -1.506644 -1.299959 -2.159941 15 1 0 -1.635780 0.441887 -2.236230 16 1 0 -3.717480 -0.553327 -1.205492 17 1 0 -3.717480 -0.553205 1.205508 18 1 0 -1.635786 0.442122 2.236142 19 1 0 -1.506668 -1.299727 2.160072 20 1 0 0.543482 -1.741241 2.175105 21 1 0 1.423547 -0.224033 2.201797 22 1 0 2.847511 -2.055934 1.207331 23 1 0 2.847524 -2.056014 -1.207189 24 1 0 0.543526 -1.741356 -2.175035 25 1 0 1.423577 -0.224137 -2.201751 26 1 0 -0.717822 2.806415 0.884876 27 1 0 -0.717486 2.806655 -0.884737 28 1 0 -1.935018 1.865331 -0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0215280 0.6773137 0.5926464 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.9632222029 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309388085 A.U. after 10 cycles Convg = 0.7426D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009782 0.000002043 0.000016576 2 6 -0.000424473 0.000203680 0.000043837 3 6 -0.000457264 -0.000016885 0.000122510 4 6 0.000012999 0.000008612 0.000016072 5 6 -0.000492808 -0.000464217 -0.000763190 6 6 -0.000421720 -0.000009332 -0.000917458 7 6 -0.000129764 -0.000308268 0.000606900 8 6 0.000135495 0.000011145 -0.000392952 9 6 0.000094005 -0.000287177 -0.000285246 10 6 0.000007824 0.000639634 0.000264768 11 6 0.001899632 0.000154560 0.001190113 12 6 -0.000483587 -0.000038441 -0.000298173 13 17 -0.000310832 0.000035096 -0.000026020 14 1 0.000082946 -0.000085118 0.000149474 15 1 -0.000045280 -0.000009428 -0.000117854 16 1 0.000050024 -0.000035182 0.000006583 17 1 0.000055761 0.000017088 -0.000011057 18 1 -0.000051980 -0.000055665 -0.000100224 19 1 0.000114833 0.000135780 0.000068727 20 1 0.000212590 0.000091600 0.000127835 21 1 -0.000074404 0.000124258 -0.000099614 22 1 -0.000091963 0.000026795 0.000005548 23 1 -0.000095634 0.000006552 0.000013757 24 1 0.000193454 -0.000041829 0.000176395 25 1 -0.000112831 -0.000135962 -0.000006936 26 1 -0.000019660 -0.000006012 0.000054912 27 1 -0.000012870 0.000046363 0.000036872 28 1 0.000355726 -0.000009690 0.000117845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899632 RMS 0.000340983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000760737 RMS 0.000139199 Search for a local minimum. Step number 6 out of a maximum of 168 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 1 2 3 4 5 6 DE= -3.96D-05 DEPred=-3.43D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.2158D+00 3.0009D-01 Trust test= 1.16D+00 RLast= 1.00D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00657 0.00840 0.00888 0.01056 Eigenvalues --- 0.01488 0.01497 0.01692 0.01734 0.01898 Eigenvalues --- 0.01944 0.02767 0.03041 0.03263 0.03359 Eigenvalues --- 0.03910 0.04169 0.04443 0.05530 0.05727 Eigenvalues --- 0.05747 0.05821 0.05847 0.05981 0.07859 Eigenvalues --- 0.09271 0.09985 0.09993 0.10013 0.10136 Eigenvalues --- 0.10459 0.10511 0.10629 0.11458 0.12527 Eigenvalues --- 0.15553 0.15999 0.15999 0.16000 0.16002 Eigenvalues --- 0.16043 0.16282 0.18309 0.18360 0.18999 Eigenvalues --- 0.20440 0.21615 0.21992 0.21997 0.23736 Eigenvalues --- 0.24576 0.29179 0.29260 0.29877 0.30335 Eigenvalues --- 0.31395 0.32062 0.32088 0.32109 0.32191 Eigenvalues --- 0.32191 0.32288 0.32325 0.32331 0.32358 Eigenvalues --- 0.32497 0.32639 0.33044 0.33727 0.33753 Eigenvalues --- 0.34318 0.34695 0.34722 0.34744 0.34792 Eigenvalues --- 0.39193 0.55663 0.55910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.05410841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18552 -0.09477 -0.09075 Iteration 1 RMS(Cart)= 0.00858615 RMS(Int)= 0.00004777 Iteration 2 RMS(Cart)= 0.00006107 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84842 0.00033 -0.00027 0.00055 0.00028 2.84871 R2 2.90503 0.00024 -0.00003 0.00046 0.00042 2.90545 R3 2.07878 -0.00019 0.00000 -0.00033 -0.00033 2.07845 R4 2.08377 -0.00008 0.00026 -0.00003 0.00024 2.08401 R5 2.52875 0.00011 -0.00019 0.00013 -0.00005 2.52870 R6 2.05744 -0.00006 0.00011 -0.00011 0.00000 2.05743 R7 2.84842 0.00033 -0.00027 0.00056 0.00028 2.84871 R8 2.05743 -0.00005 0.00010 -0.00011 0.00000 2.05743 R9 2.90503 0.00024 -0.00003 0.00045 0.00042 2.90546 R10 2.08377 -0.00008 0.00026 -0.00002 0.00024 2.08401 R11 2.07878 -0.00019 0.00000 -0.00033 -0.00033 2.07845 R12 2.93888 0.00020 0.00091 -0.00026 0.00060 2.93949 R13 2.90159 -0.00012 0.00019 -0.00066 -0.00048 2.90110 R14 2.87564 0.00076 -0.00112 0.00222 0.00112 2.87676 R15 2.90158 -0.00012 0.00019 -0.00066 -0.00048 2.90110 R16 2.87567 0.00076 -0.00111 0.00220 0.00111 2.87678 R17 2.84334 0.00041 -0.00034 0.00098 0.00065 2.84398 R18 2.07934 -0.00024 0.00002 -0.00059 -0.00057 2.07877 R19 2.08176 -0.00017 0.00029 -0.00023 0.00006 2.08183 R20 2.52323 0.00006 -0.00010 0.00024 0.00016 2.52339 R21 2.05673 -0.00005 0.00010 -0.00008 0.00002 2.05675 R22 2.84334 0.00041 -0.00034 0.00098 0.00065 2.84398 R23 2.05673 -0.00005 0.00010 -0.00008 0.00002 2.05675 R24 2.07935 -0.00024 0.00002 -0.00060 -0.00058 2.07877 R25 2.08177 -0.00017 0.00030 -0.00023 0.00006 2.08183 R26 2.85968 -0.00008 -0.00042 -0.00093 -0.00134 2.85833 R27 3.59246 -0.00030 0.00222 -0.00093 0.00129 3.59375 R28 2.06876 0.00003 -0.00010 0.00010 0.00000 2.06877 R29 2.06875 0.00003 -0.00010 0.00010 0.00001 2.06876 R30 2.06505 -0.00030 0.00043 -0.00029 0.00014 2.06519 A1 2.02272 0.00026 -0.00015 0.00098 0.00082 2.02355 A2 1.88194 -0.00011 0.00006 -0.00016 -0.00010 1.88184 A3 1.91185 -0.00002 -0.00025 0.00017 -0.00008 1.91178 A4 1.89050 -0.00010 0.00075 -0.00046 0.00030 1.89080 A5 1.91331 -0.00007 -0.00033 -0.00009 -0.00043 1.91288 A6 1.83371 0.00001 -0.00004 -0.00060 -0.00064 1.83307 A7 2.17840 -0.00014 0.00023 -0.00056 -0.00033 2.17807 A8 2.01876 0.00007 -0.00006 0.00000 -0.00006 2.01869 A9 2.08598 0.00007 -0.00017 0.00056 0.00039 2.08638 A10 2.17841 -0.00014 0.00023 -0.00056 -0.00034 2.17807 A11 2.08598 0.00007 -0.00016 0.00056 0.00040 2.08638 A12 2.01875 0.00007 -0.00007 0.00000 -0.00007 2.01868 A13 2.02272 0.00027 -0.00015 0.00098 0.00082 2.02354 A14 1.91185 -0.00002 -0.00025 0.00018 -0.00007 1.91178 A15 1.88195 -0.00011 0.00006 -0.00017 -0.00011 1.88184 A16 1.91330 -0.00007 -0.00034 -0.00009 -0.00043 1.91287 A17 1.89052 -0.00010 0.00076 -0.00047 0.00029 1.89081 A18 1.83371 0.00001 -0.00004 -0.00060 -0.00064 1.83307 A19 2.08196 -0.00012 -0.00006 -0.00040 -0.00045 2.08150 A20 1.97052 0.00004 0.00046 0.00026 0.00075 1.97127 A21 2.03935 0.00006 -0.00066 -0.00019 -0.00086 2.03849 A22 2.07824 0.00006 -0.00016 0.00059 0.00039 2.07863 A23 2.08727 -0.00013 0.00038 -0.00080 -0.00044 2.08683 A24 2.08196 -0.00012 -0.00006 -0.00041 -0.00046 2.08150 A25 1.97053 0.00004 0.00046 0.00026 0.00075 1.97128 A26 2.03937 0.00006 -0.00066 -0.00019 -0.00086 2.03850 A27 2.07825 0.00005 -0.00016 0.00059 0.00039 2.07864 A28 2.08725 -0.00013 0.00038 -0.00080 -0.00043 2.08681 A29 2.02883 -0.00002 0.00003 -0.00082 -0.00088 2.02796 A30 1.88682 -0.00003 0.00047 -0.00019 0.00030 1.88711 A31 1.90290 0.00002 -0.00028 0.00054 0.00028 1.90319 A32 1.88600 0.00000 0.00009 0.00025 0.00037 1.88637 A33 1.90685 0.00004 -0.00032 0.00030 0.00001 1.90686 A34 1.84345 -0.00001 0.00002 -0.00002 0.00000 1.84344 A35 2.17609 -0.00003 0.00016 0.00016 0.00026 2.17634 A36 2.01749 0.00000 -0.00013 -0.00045 -0.00055 2.01694 A37 2.08958 0.00003 -0.00003 0.00028 0.00029 2.08987 A38 2.17608 -0.00003 0.00016 0.00016 0.00026 2.17634 A39 2.08958 0.00003 -0.00003 0.00028 0.00029 2.08986 A40 2.01750 0.00000 -0.00013 -0.00045 -0.00055 2.01695 A41 2.02883 -0.00002 0.00003 -0.00082 -0.00088 2.02796 A42 1.88683 -0.00003 0.00047 -0.00019 0.00030 1.88712 A43 1.90290 0.00002 -0.00029 0.00054 0.00028 1.90318 A44 1.88600 0.00000 0.00010 0.00025 0.00038 1.88638 A45 1.90685 0.00004 -0.00032 0.00030 0.00000 1.90685 A46 1.84344 -0.00001 0.00002 -0.00002 0.00000 1.84344 A47 2.16902 0.00002 0.00138 0.00055 0.00193 2.17095 A48 2.05099 0.00008 -0.00126 -0.00150 -0.00278 2.04821 A49 2.16905 0.00002 0.00137 0.00054 0.00192 2.17096 A50 2.05100 0.00008 -0.00127 -0.00150 -0.00279 2.04821 A51 1.85979 -0.00001 -0.00056 0.00161 0.00106 1.86085 A52 1.92686 0.00000 0.00019 0.00019 0.00039 1.92725 A53 1.92686 0.00000 0.00020 0.00020 0.00040 1.92726 A54 1.93992 0.00030 -0.00041 0.00128 0.00086 1.94079 A55 1.88230 -0.00002 0.00024 -0.00001 0.00022 1.88252 A56 1.89320 -0.00015 -0.00010 -0.00086 -0.00096 1.89224 A57 1.89321 -0.00015 -0.00010 -0.00087 -0.00097 1.89224 D1 -0.01580 0.00002 0.00133 0.00122 0.00255 -0.01325 D2 3.13625 0.00003 0.00133 0.00154 0.00287 3.13912 D3 2.10547 -0.00001 0.00226 0.00116 0.00341 2.10888 D4 -1.02566 -0.00001 0.00226 0.00148 0.00373 -1.02193 D5 -2.19121 -0.00007 0.00211 0.00045 0.00256 -2.18865 D6 0.96084 -0.00006 0.00211 0.00077 0.00288 0.96372 D7 0.01488 -0.00002 -0.00126 -0.00115 -0.00240 0.01248 D8 2.58632 -0.00005 -0.00089 -0.00020 -0.00110 2.58521 D9 -1.17393 -0.00015 -0.00048 -0.00156 -0.00204 -1.17597 D10 -2.10182 0.00002 -0.00181 -0.00125 -0.00305 -2.10487 D11 0.46962 -0.00001 -0.00145 -0.00030 -0.00176 0.46786 D12 2.99256 -0.00011 -0.00104 -0.00166 -0.00269 2.98987 D13 2.18954 0.00009 -0.00200 -0.00024 -0.00223 2.18731 D14 -1.52221 0.00007 -0.00163 0.00071 -0.00093 -1.52314 D15 1.00074 -0.00003 -0.00122 -0.00065 -0.00187 0.99887 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 -3.13076 0.00000 0.00000 0.00033 0.00033 -3.13043 D18 3.13076 0.00000 0.00000 -0.00033 -0.00033 3.13042 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.01580 -0.00002 -0.00132 -0.00123 -0.00255 0.01325 D21 2.19119 0.00007 -0.00212 -0.00045 -0.00256 2.18863 D22 -2.10550 0.00001 -0.00226 -0.00115 -0.00341 -2.10891 D23 -3.13625 -0.00003 -0.00132 -0.00155 -0.00287 -3.13912 D24 -0.96086 0.00007 -0.00211 -0.00077 -0.00288 -0.96374 D25 1.02563 0.00001 -0.00226 -0.00147 -0.00372 1.02191 D26 -0.01487 0.00002 0.00125 0.00116 0.00240 -0.01246 D27 -2.58628 0.00005 0.00090 0.00019 0.00110 -2.58518 D28 1.17395 0.00014 0.00048 0.00155 0.00204 1.17599 D29 -2.18951 -0.00009 0.00200 0.00024 0.00223 -2.18728 D30 1.52227 -0.00007 0.00164 -0.00073 0.00092 1.52319 D31 -1.00069 0.00003 0.00122 0.00063 0.00186 -0.99883 D32 2.10185 -0.00002 0.00181 0.00124 0.00305 2.10490 D33 -0.46956 0.00001 0.00146 0.00028 0.00175 -0.46781 D34 -2.99251 0.00011 0.00104 0.00164 0.00268 -2.98983 D35 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D36 -2.53643 0.00004 -0.00058 -0.00088 -0.00147 -2.53790 D37 2.53639 -0.00004 0.00058 0.00089 0.00147 2.53786 D38 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D39 2.56582 -0.00012 -0.00437 -0.01064 -0.01501 2.55082 D40 0.44249 -0.00009 -0.00487 -0.01026 -0.01512 0.42737 D41 -1.55346 -0.00007 -0.00500 -0.01041 -0.01542 -1.56888 D42 -0.00692 -0.00003 -0.00476 -0.01125 -0.01601 -0.02292 D43 -2.13025 0.00000 -0.00526 -0.01086 -0.01612 -2.14637 D44 2.15699 0.00002 -0.00539 -0.01102 -0.01642 2.14057 D45 -1.21308 -0.00014 -0.00434 -0.01179 -0.01612 -1.22920 D46 2.94677 -0.00011 -0.00485 -0.01140 -0.01624 2.93054 D47 0.95083 -0.00009 -0.00498 -0.01156 -0.01654 0.93429 D48 0.07349 0.00004 0.00160 0.00023 0.00184 0.07533 D49 2.48309 0.00016 0.00061 0.00181 0.00242 2.48551 D50 -2.40656 0.00007 0.00117 0.00128 0.00243 -2.40413 D51 0.00305 0.00020 0.00017 0.00286 0.00301 0.00605 D52 -2.56579 0.00012 0.00437 0.01064 0.01501 -2.55077 D53 -0.44245 0.00009 0.00488 0.01026 0.01514 -0.42731 D54 1.55350 0.00007 0.00501 0.01042 0.01544 1.56894 D55 0.00698 0.00003 0.00477 0.01123 0.01600 0.02298 D56 2.13032 0.00000 0.00528 0.01085 0.01613 2.14645 D57 -2.15692 -0.00002 0.00541 0.01101 0.01643 -2.14049 D58 1.21312 0.00015 0.00435 0.01179 0.01612 1.22924 D59 -2.94673 0.00011 0.00486 0.01141 0.01625 -2.93048 D60 -0.95078 0.00009 0.00499 0.01156 0.01655 -0.93423 D61 -0.07346 -0.00004 -0.00162 -0.00025 -0.00187 -0.07532 D62 -2.48311 -0.00016 -0.00061 -0.00181 -0.00242 -2.48553 D63 2.40658 -0.00007 -0.00118 -0.00129 -0.00245 2.40413 D64 -0.00307 -0.00020 -0.00017 -0.00285 -0.00300 -0.00607 D65 0.00736 0.00004 0.00504 0.01195 0.01700 0.02436 D66 3.14074 0.00007 0.00560 0.01116 0.01677 -3.12567 D67 2.13113 -0.00002 0.00575 0.01133 0.01708 2.14820 D68 -1.01868 0.00002 0.00631 0.01054 0.01685 -1.00183 D69 -2.15451 -0.00001 0.00566 0.01160 0.01728 -2.13723 D70 0.97887 0.00002 0.00622 0.01081 0.01704 0.99592 D71 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D72 3.13306 0.00004 0.00058 -0.00081 -0.00024 3.13282 D73 -3.13305 -0.00004 -0.00057 0.00082 0.00026 -3.13279 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -0.00740 -0.00004 -0.00506 -0.01194 -0.01701 -0.02442 D76 -2.13118 0.00002 -0.00578 -0.01133 -0.01710 -2.14828 D77 2.15446 0.00001 -0.00569 -0.01160 -0.01730 2.13716 D78 -3.14076 -0.00007 -0.00561 -0.01116 -0.01678 3.12564 D79 1.01865 -0.00002 -0.00632 -0.01055 -0.01687 1.00178 D80 -0.97890 -0.00002 -0.00624 -0.01082 -0.01706 -0.99596 D81 1.43479 0.00016 -0.00147 0.00037 -0.00111 1.43369 D82 -2.76871 0.00013 -0.00093 0.00061 -0.00033 -2.76904 D83 -0.66695 0.00014 -0.00120 0.00049 -0.00072 -0.66767 D84 2.76817 -0.00013 0.00106 -0.00039 0.00068 2.76885 D85 -1.43533 -0.00016 0.00160 -0.00016 0.00145 -1.43388 D86 0.66643 -0.00014 0.00133 -0.00028 0.00106 0.66749 D87 -1.04009 0.00002 -0.00021 -0.00001 -0.00023 -1.04031 D88 1.03960 -0.00001 0.00033 0.00022 0.00055 1.04014 D89 3.14135 0.00000 0.00006 0.00010 0.00016 3.14151 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.041953 0.001800 NO RMS Displacement 0.008588 0.001200 NO Predicted change in Energy=-1.535797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877798 1.717227 0.013793 2 6 0 -2.030527 1.270626 0.876482 3 6 0 -2.210539 0.022492 1.324082 4 6 0 -1.289251 -1.135613 1.036871 5 6 0 -0.054964 -0.816069 0.177604 6 6 0 0.154297 0.634826 -0.342705 7 6 0 0.383204 -1.995226 -0.702413 8 6 0 0.967064 -1.642055 -2.043800 9 6 0 1.146704 -0.396536 -2.490454 10 6 0 0.793363 0.848362 -1.722133 11 6 0 0.998997 0.088979 0.800103 12 6 0 0.950140 0.605518 2.220895 13 17 0 2.821335 -0.307363 0.427833 14 1 0 -1.293559 2.120233 -0.921323 15 1 0 -0.368640 2.570832 0.491605 16 1 0 -2.757333 2.041202 1.128148 17 1 0 -3.081765 -0.208324 1.934865 18 1 0 -0.969716 -1.596911 1.986233 19 1 0 -1.875260 -1.913037 0.525095 20 1 0 -0.491642 -2.640678 -0.870094 21 1 0 1.104443 -2.612437 -0.143389 22 1 0 1.259902 -2.486070 -2.665460 23 1 0 1.584812 -0.233340 -3.473312 24 1 0 0.097127 1.440995 -2.333788 25 1 0 1.693737 1.472891 -1.608385 26 1 0 1.332820 -0.149428 2.915210 27 1 0 1.571063 1.501301 2.323275 28 1 0 -0.071713 0.858303 2.514564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507471 0.000000 3 C 2.522931 1.338128 0.000000 4 C 3.058542 2.522935 1.507472 0.000000 5 C 2.668610 2.957291 2.581492 1.537502 0.000000 6 C 1.537498 2.581494 2.957293 2.668617 1.555509 7 C 3.985647 4.357154 3.860747 2.561473 1.535198 8 C 4.349940 5.098755 4.920417 3.852008 2.580975 9 C 3.851994 4.920415 5.098760 4.349958 2.956104 10 C 2.561474 3.860759 4.357168 3.985667 2.664393 11 C 2.606114 3.252712 3.252706 2.606101 1.522317 12 C 3.073849 3.336793 3.336777 3.073812 2.684433 13 Cl 4.237213 5.121708 5.121700 4.237197 2.931636 14 H 1.099870 2.120626 3.206745 3.799352 3.370998 15 H 1.102809 2.144886 3.252637 3.857794 3.415858 16 H 2.208936 1.088747 2.100610 3.500821 4.046026 17 H 3.500819 2.100612 1.088746 2.208929 3.552302 18 H 3.857782 3.252635 2.144889 1.102809 2.172009 19 H 3.799366 3.206757 2.120629 1.099868 2.153501 20 H 4.463375 4.551592 3.855061 2.556935 2.148851 21 H 4.764450 5.093756 4.481677 3.050212 2.161990 22 H 5.423640 6.122503 5.852632 4.693524 3.549760 23 H 4.693513 5.852631 6.122510 5.423659 4.044457 24 H 2.556936 3.855097 4.551647 4.463440 3.380024 25 H 3.050238 4.481698 5.093760 4.764440 3.389255 26 H 4.097494 4.181515 3.888012 3.372829 3.140834 27 H 3.373017 3.888170 4.181599 4.097505 3.552192 28 H 2.764304 2.586556 2.586581 2.764359 2.874923 6 7 8 9 10 6 C 0.000000 7 C 2.664388 0.000000 8 C 2.956096 1.504972 0.000000 9 C 2.580970 2.517108 1.335323 0.000000 10 C 1.535195 3.048614 2.517105 1.504971 0.000000 11 C 1.522326 2.642095 3.329456 3.329460 2.642086 12 C 2.684450 3.953608 4.820736 4.820743 3.953609 13 Cl 2.931645 3.173455 3.365812 3.365819 3.173440 14 H 2.153490 4.449321 4.530472 3.840727 2.571808 15 H 2.172016 4.779104 5.095174 4.471489 3.036082 16 H 3.552307 5.432004 6.123623 5.854772 4.706847 17 H 4.046026 4.706832 5.854774 6.123629 5.432020 18 H 3.415847 3.036094 4.471501 5.095181 4.779099 19 H 3.371021 2.571807 3.840762 4.530516 4.449372 20 H 3.379986 1.100037 2.121946 3.216507 3.814526 21 H 3.389281 1.101655 2.138242 3.228114 3.816587 22 H 4.044447 2.205240 1.088383 2.099903 3.496564 23 H 3.549759 3.496567 2.099903 1.088385 2.205243 24 H 2.148858 3.814556 3.216532 2.121951 1.100037 25 H 2.161984 3.816558 3.228084 2.138235 1.101657 26 H 3.552181 4.170844 5.191675 5.414509 4.774050 27 H 3.140932 4.774044 5.414503 5.191710 4.170908 28 H 2.874893 4.324178 5.301842 5.301827 4.324125 11 12 13 14 15 11 C 0.000000 12 C 1.512564 0.000000 13 Cl 1.901732 2.747689 0.000000 14 H 3.513561 4.147539 4.964453 0.000000 15 H 2.850473 2.931225 4.296977 1.747822 0.000000 16 H 4.246034 4.123183 6.093253 2.519764 2.528152 17 H 4.246021 4.123155 6.093238 4.096055 4.143400 18 H 2.850432 2.931144 4.296931 4.730319 4.468253 19 H 3.513553 4.147498 4.964439 4.324092 4.730339 20 H 3.530240 4.708582 4.254973 4.828247 5.387875 21 H 2.863380 3.996109 2.930423 5.362254 5.425815 22 H 4.325399 5.790539 4.093080 5.547991 6.179925 23 H 4.325406 5.790551 4.093092 4.509653 5.234494 24 H 3.530239 4.708587 4.254952 2.095336 3.078363 25 H 2.863335 3.996080 2.930352 3.132897 3.141469 26 H 2.154520 1.094743 2.903044 5.173801 4.021025 27 H 2.154522 1.094739 2.902955 4.372248 2.874257 28 H 2.162789 1.092852 3.752725 3.858846 2.667074 16 17 18 19 20 16 H 0.000000 17 H 2.411725 0.000000 18 H 4.143398 2.528154 0.000000 19 H 4.096063 2.519753 1.747819 0.000000 20 H 5.571923 4.526906 3.078411 2.095331 0.000000 21 H 6.179521 5.255782 3.141452 3.132836 1.753963 22 H 7.143237 6.723184 5.234507 4.509684 2.512996 23 H 6.723183 7.143245 6.179933 5.548039 4.108976 24 H 4.526941 5.571985 5.387914 4.828360 4.375969 25 H 5.255817 6.179525 5.425767 5.362274 4.716186 26 H 4.972103 4.522511 2.874000 4.372041 4.885030 27 H 4.522702 4.972172 4.020954 5.173809 5.622130 28 H 3.245605 3.245637 2.667137 3.858898 4.886217 21 22 23 24 25 21 H 0.000000 22 H 2.530016 0.000000 23 H 4.120588 2.415157 0.000000 24 H 4.716233 4.109002 2.512990 0.000000 25 H 4.379885 4.120558 2.530028 1.753964 0.000000 26 H 3.933649 6.050545 6.394041 5.622132 4.819242 27 H 4.819233 6.394015 6.050586 4.885116 3.933676 28 H 4.527041 6.307986 6.307965 4.886160 4.526946 26 27 28 26 H 0.000000 27 H 1.769761 0.000000 28 H 1.774473 1.774472 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537115 -0.398022 -1.529268 2 6 0 -2.772064 -0.484152 -0.669064 3 6 0 -2.772067 -0.484115 0.669064 4 6 0 -1.537125 -0.397938 1.529275 5 6 0 -0.200458 -0.286352 0.777756 6 6 0 -0.200453 -0.286388 -0.777753 7 6 0 0.963399 -0.953368 1.524321 8 6 0 2.021232 -1.595325 0.667688 9 6 0 2.021234 -1.595352 -0.667635 10 6 0 0.963421 -0.953397 -1.524293 11 6 0 0.044362 0.999175 -0.000018 12 6 0 -0.889923 2.188697 -0.000028 13 17 0 1.813421 1.697040 -0.000020 14 1 0 -1.504252 -1.297063 -2.162009 15 1 0 -1.636673 0.444242 -2.234155 16 1 0 -3.716189 -0.560635 -1.205860 17 1 0 -3.716191 -0.560565 1.205864 18 1 0 -1.636676 0.444380 2.234099 19 1 0 -1.504276 -1.296929 2.162083 20 1 0 0.546629 -1.725336 2.187984 21 1 0 1.434920 -0.212947 2.189971 22 1 0 2.833399 -2.078480 1.207617 23 1 0 2.833406 -2.078529 -1.207540 24 1 0 0.546680 -1.725355 -2.187985 25 1 0 1.434964 -0.212961 -2.189913 26 1 0 -0.717680 2.809749 0.884895 27 1 0 -0.717565 2.809832 -0.884866 28 1 0 -1.935311 1.870125 -0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0193193 0.6779521 0.5924373 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.8215002202 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309410267 A.U. after 10 cycles Convg = 0.6163D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048104 0.000098627 0.000076536 2 6 -0.000261516 0.000167754 0.000007403 3 6 -0.000293283 -0.000055691 0.000087408 4 6 0.000031386 -0.000034320 0.000125848 5 6 -0.000477975 -0.000074920 -0.000359091 6 6 -0.000471888 -0.000049416 -0.000362365 7 6 -0.000043123 -0.000261947 0.000476161 8 6 0.000099426 -0.000007496 -0.000252003 9 6 0.000076128 -0.000177378 -0.000191312 10 6 0.000068313 0.000502509 0.000200945 11 6 0.001829232 -0.000123514 0.000387711 12 6 -0.000582985 0.000079933 -0.000006013 13 17 -0.000401511 0.000082190 0.000068191 14 1 0.000031143 -0.000115857 0.000048036 15 1 -0.000073871 -0.000057726 -0.000110034 16 1 0.000059432 -0.000040157 0.000024541 17 1 0.000068310 0.000030714 -0.000000247 18 1 -0.000067495 -0.000007202 -0.000127571 19 1 0.000063091 0.000107430 -0.000033659 20 1 0.000140579 0.000028168 0.000043480 21 1 -0.000072448 0.000139776 -0.000157513 22 1 -0.000043369 0.000057694 -0.000021639 23 1 -0.000058199 -0.000045122 0.000016224 24 1 0.000131785 -0.000029321 0.000064431 25 1 -0.000120087 -0.000183632 -0.000042090 26 1 0.000033097 -0.000009824 0.000038278 27 1 0.000038514 0.000024742 0.000025996 28 1 0.000249208 -0.000046015 -0.000027653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829232 RMS 0.000268016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000464383 RMS 0.000099006 Search for a local minimum. Step number 7 out of a maximum of 168 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 5 6 7 DE= -2.22D-05 DEPred=-1.54D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.2158D+00 2.7364D-01 Trust test= 1.44D+00 RLast= 9.12D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00694 0.00840 0.00889 0.01057 Eigenvalues --- 0.01492 0.01514 0.01692 0.01733 0.01899 Eigenvalues --- 0.01943 0.02762 0.03042 0.03267 0.03361 Eigenvalues --- 0.03954 0.04168 0.04401 0.05539 0.05725 Eigenvalues --- 0.05748 0.05818 0.05841 0.05990 0.07481 Eigenvalues --- 0.09275 0.09994 0.10006 0.10028 0.10251 Eigenvalues --- 0.10463 0.10548 0.10728 0.11456 0.12280 Eigenvalues --- 0.15524 0.15999 0.15999 0.16000 0.16011 Eigenvalues --- 0.16121 0.16411 0.18138 0.18308 0.19010 Eigenvalues --- 0.20524 0.21574 0.21992 0.21997 0.23867 Eigenvalues --- 0.24839 0.29179 0.29260 0.29345 0.30199 Eigenvalues --- 0.31354 0.32064 0.32085 0.32191 0.32191 Eigenvalues --- 0.32209 0.32269 0.32318 0.32325 0.32358 Eigenvalues --- 0.32502 0.32713 0.33078 0.33671 0.33730 Eigenvalues --- 0.34495 0.34696 0.34728 0.34745 0.35104 Eigenvalues --- 0.35329 0.55744 0.56016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.63446774D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29281 -1.42012 0.02500 0.10231 Iteration 1 RMS(Cart)= 0.01173674 RMS(Int)= 0.00009411 Iteration 2 RMS(Cart)= 0.00012117 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84871 0.00017 0.00068 -0.00033 0.00035 2.84906 R2 2.90545 0.00015 0.00069 0.00006 0.00075 2.90620 R3 2.07845 -0.00009 -0.00050 0.00016 -0.00034 2.07811 R4 2.08401 -0.00013 0.00006 -0.00018 -0.00012 2.08388 R5 2.52870 0.00006 0.00011 -0.00024 -0.00013 2.52857 R6 2.05743 -0.00006 -0.00010 -0.00007 -0.00017 2.05727 R7 2.84871 0.00017 0.00068 -0.00033 0.00035 2.84906 R8 2.05743 -0.00006 -0.00010 -0.00007 -0.00017 2.05727 R9 2.90546 0.00015 0.00069 0.00006 0.00074 2.90620 R10 2.08401 -0.00013 0.00006 -0.00018 -0.00012 2.08388 R11 2.07845 -0.00009 -0.00050 0.00016 -0.00034 2.07811 R12 2.93949 0.00010 -0.00003 -0.00050 -0.00057 2.93891 R13 2.90110 0.00001 -0.00075 0.00061 -0.00015 2.90095 R14 2.87676 0.00046 0.00243 0.00053 0.00297 2.87973 R15 2.90110 0.00001 -0.00075 0.00061 -0.00014 2.90096 R16 2.87678 0.00046 0.00241 0.00053 0.00295 2.87973 R17 2.84398 0.00028 0.00123 -0.00003 0.00122 2.84520 R18 2.07877 -0.00014 -0.00083 0.00009 -0.00074 2.07803 R19 2.08183 -0.00021 -0.00021 -0.00035 -0.00055 2.08127 R20 2.52339 0.00000 0.00033 -0.00035 0.00000 2.52339 R21 2.05675 -0.00004 -0.00007 0.00001 -0.00006 2.05669 R22 2.84398 0.00028 0.00123 -0.00002 0.00122 2.84520 R23 2.05675 -0.00004 -0.00007 0.00001 -0.00006 2.05669 R24 2.07877 -0.00014 -0.00084 0.00009 -0.00074 2.07803 R25 2.08183 -0.00021 -0.00021 -0.00035 -0.00056 2.08128 R26 2.85833 0.00006 -0.00136 0.00002 -0.00133 2.85700 R27 3.59375 -0.00042 -0.00019 -0.00193 -0.00212 3.59163 R28 2.06877 0.00004 0.00008 0.00014 0.00022 2.06899 R29 2.06876 0.00004 0.00008 0.00015 0.00023 2.06899 R30 2.06519 -0.00025 -0.00020 -0.00020 -0.00040 2.06479 A1 2.02355 0.00019 0.00123 0.00029 0.00152 2.02506 A2 1.88184 -0.00007 -0.00018 -0.00057 -0.00075 1.88109 A3 1.91178 -0.00003 0.00007 0.00000 0.00008 1.91185 A4 1.89080 -0.00009 -0.00023 -0.00016 -0.00039 1.89041 A5 1.91288 -0.00004 -0.00024 -0.00005 -0.00029 1.91260 A6 1.83307 0.00003 -0.00086 0.00050 -0.00037 1.83271 A7 2.17807 -0.00010 -0.00065 -0.00015 -0.00080 2.17726 A8 2.01869 0.00006 0.00001 0.00008 0.00010 2.01879 A9 2.08638 0.00004 0.00064 0.00007 0.00071 2.08708 A10 2.17807 -0.00010 -0.00066 -0.00015 -0.00081 2.17726 A11 2.08638 0.00004 0.00065 0.00006 0.00071 2.08709 A12 2.01868 0.00006 0.00001 0.00009 0.00010 2.01878 A13 2.02354 0.00019 0.00123 0.00030 0.00152 2.02506 A14 1.91178 -0.00003 0.00008 -0.00001 0.00008 1.91185 A15 1.88184 -0.00007 -0.00019 -0.00056 -0.00075 1.88109 A16 1.91287 -0.00004 -0.00023 -0.00005 -0.00028 1.91259 A17 1.89081 -0.00009 -0.00024 -0.00016 -0.00040 1.89042 A18 1.83307 0.00003 -0.00086 0.00050 -0.00036 1.83271 A19 2.08150 -0.00009 -0.00056 -0.00018 -0.00072 2.08078 A20 1.97127 0.00004 0.00075 0.00019 0.00099 1.97226 A21 2.03849 0.00010 -0.00068 0.00038 -0.00031 2.03818 A22 2.07863 0.00004 0.00068 -0.00006 0.00056 2.07919 A23 2.08683 -0.00016 -0.00109 -0.00059 -0.00171 2.08512 A24 2.08150 -0.00009 -0.00056 -0.00017 -0.00072 2.08078 A25 1.97128 0.00004 0.00076 0.00019 0.00099 1.97227 A26 2.03850 0.00010 -0.00068 0.00038 -0.00032 2.03819 A27 2.07864 0.00004 0.00067 -0.00007 0.00055 2.07919 A28 2.08681 -0.00016 -0.00109 -0.00058 -0.00170 2.08512 A29 2.02796 -0.00003 -0.00121 -0.00009 -0.00143 2.02653 A30 1.88711 0.00002 -0.00002 0.00150 0.00152 1.88863 A31 1.90319 0.00005 0.00065 0.00017 0.00086 1.90404 A32 1.88637 -0.00002 0.00048 -0.00020 0.00032 1.88669 A33 1.90686 -0.00001 0.00025 -0.00152 -0.00123 1.90562 A34 1.84344 -0.00001 -0.00006 0.00020 0.00013 1.84357 A35 2.17634 0.00000 0.00020 0.00003 0.00015 2.17649 A36 2.01694 0.00004 -0.00059 0.00041 -0.00014 2.01681 A37 2.08987 -0.00004 0.00038 -0.00044 -0.00001 2.08985 A38 2.17634 0.00000 0.00020 0.00003 0.00015 2.17649 A39 2.08986 -0.00004 0.00038 -0.00044 -0.00001 2.08985 A40 2.01695 0.00004 -0.00059 0.00040 -0.00014 2.01681 A41 2.02796 -0.00003 -0.00121 -0.00009 -0.00143 2.02653 A42 1.88712 0.00002 -0.00002 0.00150 0.00151 1.88864 A43 1.90318 0.00005 0.00065 0.00017 0.00086 1.90404 A44 1.88638 -0.00002 0.00049 -0.00020 0.00032 1.88670 A45 1.90685 -0.00001 0.00024 -0.00151 -0.00123 1.90561 A46 1.84344 -0.00001 -0.00006 0.00020 0.00013 1.84357 A47 2.17095 -0.00010 0.00122 -0.00069 0.00058 2.17153 A48 2.04821 0.00013 -0.00256 -0.00003 -0.00263 2.04558 A49 2.17096 -0.00010 0.00121 -0.00070 0.00056 2.17153 A50 2.04821 0.00013 -0.00256 -0.00003 -0.00263 2.04558 A51 1.86085 0.00003 0.00203 0.00112 0.00313 1.86398 A52 1.92725 0.00001 0.00033 0.00034 0.00067 1.92792 A53 1.92726 0.00001 0.00033 0.00034 0.00067 1.92793 A54 1.94079 0.00006 0.00156 -0.00116 0.00040 1.94119 A55 1.88252 -0.00003 0.00009 -0.00035 -0.00025 1.88227 A56 1.89224 -0.00003 -0.00120 0.00042 -0.00077 1.89146 A57 1.89224 -0.00003 -0.00121 0.00042 -0.00078 1.89146 D1 -0.01325 0.00000 0.00203 -0.00294 -0.00092 -0.01417 D2 3.13912 0.00001 0.00255 -0.00327 -0.00072 3.13840 D3 2.10888 -0.00005 0.00242 -0.00339 -0.00097 2.10791 D4 -1.02193 -0.00004 0.00294 -0.00371 -0.00078 -1.02271 D5 -2.18865 -0.00006 0.00134 -0.00310 -0.00176 -2.19041 D6 0.96372 -0.00005 0.00186 -0.00343 -0.00157 0.96215 D7 0.01248 0.00000 -0.00191 0.00277 0.00086 0.01334 D8 2.58521 -0.00001 -0.00020 0.00267 0.00245 2.58767 D9 -1.17597 -0.00010 -0.00206 0.00242 0.00035 -1.17562 D10 -2.10487 0.00003 -0.00233 0.00343 0.00110 -2.10377 D11 0.46786 0.00002 -0.00062 0.00333 0.00269 0.47056 D12 2.98987 -0.00007 -0.00249 0.00308 0.00059 2.99046 D13 2.18731 0.00007 -0.00106 0.00295 0.00189 2.18920 D14 -1.52314 0.00006 0.00064 0.00285 0.00348 -1.51966 D15 0.99887 -0.00003 -0.00122 0.00260 0.00138 1.00025 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 -3.13043 0.00001 0.00054 -0.00034 0.00020 -3.13022 D18 3.13042 -0.00001 -0.00053 0.00033 -0.00020 3.13022 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.01325 0.00000 -0.00204 0.00295 0.00092 0.01416 D21 2.18863 0.00006 -0.00134 0.00311 0.00177 2.19040 D22 -2.10891 0.00005 -0.00241 0.00339 0.00099 -2.10792 D23 -3.13912 -0.00001 -0.00255 0.00327 0.00073 -3.13840 D24 -0.96374 0.00005 -0.00185 0.00343 0.00158 -0.96216 D25 1.02191 0.00004 -0.00292 0.00371 0.00079 1.02271 D26 -0.01246 0.00000 0.00192 -0.00278 -0.00087 -0.01333 D27 -2.58518 0.00001 0.00019 -0.00268 -0.00248 -2.58766 D28 1.17599 0.00010 0.00206 -0.00243 -0.00037 1.17562 D29 -2.18728 -0.00007 0.00106 -0.00296 -0.00191 -2.18919 D30 1.52319 -0.00006 -0.00067 -0.00286 -0.00352 1.51967 D31 -0.99883 0.00003 0.00120 -0.00261 -0.00140 -1.00023 D32 2.10490 -0.00003 0.00233 -0.00344 -0.00112 2.10378 D33 -0.46781 -0.00002 0.00060 -0.00334 -0.00273 -0.47054 D34 -2.98983 0.00007 0.00247 -0.00309 -0.00062 -2.99045 D35 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D36 -2.53790 0.00002 -0.00181 0.00003 -0.00179 -2.53969 D37 2.53786 -0.00002 0.00182 -0.00001 0.00182 2.53968 D38 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D39 2.55082 -0.00007 -0.01530 -0.00597 -0.02127 2.52954 D40 0.42737 -0.00005 -0.01508 -0.00682 -0.02189 0.40547 D41 -1.56888 -0.00008 -0.01534 -0.00794 -0.02329 -1.59216 D42 -0.02292 -0.00002 -0.01658 -0.00583 -0.02243 -0.04535 D43 -2.14637 0.00001 -0.01637 -0.00668 -0.02305 -2.16942 D44 2.14057 -0.00002 -0.01662 -0.00780 -0.02444 2.11613 D45 -1.22920 -0.00006 -0.01704 -0.00584 -0.02287 -1.25207 D46 2.93054 -0.00004 -0.01682 -0.00669 -0.02349 2.90705 D47 0.93429 -0.00007 -0.01707 -0.00781 -0.02488 0.90941 D48 0.07533 -0.00004 0.00086 -0.00056 0.00029 0.07562 D49 2.48551 0.00008 0.00261 0.00050 0.00311 2.48862 D50 -2.40413 -0.00003 0.00218 -0.00062 0.00152 -2.40261 D51 0.00605 0.00010 0.00392 0.00045 0.00433 0.01039 D52 -2.55077 0.00007 0.01530 0.00595 0.02126 -2.52952 D53 -0.42731 0.00005 0.01509 0.00679 0.02188 -0.40543 D54 1.56894 0.00008 0.01535 0.00791 0.02327 1.59221 D55 0.02298 0.00002 0.01657 0.00582 0.02239 0.04537 D56 2.14645 -0.00001 0.01636 0.00665 0.02301 2.16946 D57 -2.14049 0.00002 0.01661 0.00777 0.02441 -2.11609 D58 1.22924 0.00006 0.01704 0.00582 0.02285 1.25209 D59 -2.93048 0.00004 0.01683 0.00666 0.02347 -2.90701 D60 -0.93423 0.00007 0.01708 0.00778 0.02486 -0.90937 D61 -0.07532 0.00004 -0.00089 0.00056 -0.00032 -0.07564 D62 -2.48553 -0.00008 -0.00260 -0.00049 -0.00310 -2.48863 D63 2.40413 0.00003 -0.00219 0.00061 -0.00154 2.40260 D64 -0.00607 -0.00010 -0.00391 -0.00044 -0.00432 -0.01039 D65 0.02436 0.00002 0.01762 0.00620 0.02381 0.04818 D66 -3.12567 0.00003 0.01705 0.00638 0.02343 -3.10224 D67 2.14820 0.00002 0.01714 0.00794 0.02507 2.17327 D68 -1.00183 0.00003 0.01657 0.00812 0.02469 -0.97715 D69 -2.13723 -0.00001 0.01745 0.00729 0.02475 -2.11248 D70 0.99592 0.00000 0.01688 0.00747 0.02437 1.02028 D71 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D72 3.13282 0.00002 -0.00058 0.00018 -0.00040 3.13243 D73 -3.13279 -0.00002 0.00060 -0.00019 0.00040 -3.13239 D74 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D75 -0.02442 -0.00002 -0.01762 -0.00619 -0.02380 -0.04822 D76 -2.14828 -0.00002 -0.01714 -0.00792 -0.02505 -2.17333 D77 2.13716 0.00001 -0.01745 -0.00727 -0.02474 2.11242 D78 3.12564 -0.00003 -0.01706 -0.00636 -0.02342 3.10222 D79 1.00178 -0.00003 -0.01659 -0.00810 -0.02467 0.97711 D80 -0.99596 0.00000 -0.01690 -0.00745 -0.02436 -1.02032 D81 1.43369 0.00017 -0.00010 0.00068 0.00058 1.43427 D82 -2.76904 0.00014 0.00043 0.00069 0.00112 -2.76792 D83 -0.66767 0.00015 0.00016 0.00068 0.00085 -0.66682 D84 2.76885 -0.00014 -0.00009 -0.00063 -0.00072 2.76813 D85 -1.43388 -0.00017 0.00044 -0.00062 -0.00019 -1.43406 D86 0.66749 -0.00015 0.00017 -0.00063 -0.00046 0.66703 D87 -1.04031 0.00001 -0.00011 0.00002 -0.00008 -1.04040 D88 1.04014 -0.00001 0.00042 0.00003 0.00045 1.04060 D89 3.14151 0.00000 0.00015 0.00002 0.00018 -3.14150 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.056688 0.001800 NO RMS Displacement 0.011741 0.001200 NO Predicted change in Energy=-1.431699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877976 1.715634 0.012045 2 6 0 -2.032755 1.269512 0.872563 3 6 0 -2.212775 0.021440 1.320130 4 6 0 -1.289213 -1.135481 1.034475 5 6 0 -0.052091 -0.815979 0.178572 6 6 0 0.157145 0.634635 -0.341624 7 6 0 0.391804 -1.995472 -0.697980 8 6 0 0.953649 -1.642140 -2.049411 9 6 0 1.133293 -0.396620 -2.496062 10 6 0 0.802119 0.849140 -1.718064 11 6 0 1.000671 0.090452 0.804917 12 6 0 0.948022 0.607211 2.224743 13 17 0 2.821650 -0.305987 0.431846 14 1 0 -1.292309 2.116788 -0.924287 15 1 0 -0.371038 2.570723 0.489412 16 1 0 -2.760275 2.040040 1.121919 17 1 0 -3.084897 -0.210595 1.929014 18 1 0 -0.972257 -1.597630 1.984212 19 1 0 -1.873499 -1.912624 0.520693 20 1 0 -0.474350 -2.655672 -0.850083 21 1 0 1.130160 -2.597321 -0.145163 22 1 0 1.229909 -2.486335 -2.678323 23 1 0 1.554814 -0.233654 -3.486152 24 1 0 0.119358 1.460225 -2.326038 25 1 0 1.714575 1.454131 -1.598017 26 1 0 1.329533 -0.146820 2.920879 27 1 0 1.567459 1.503967 2.328889 28 1 0 -0.074426 0.859131 2.516292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507657 0.000000 3 C 2.522512 1.338061 0.000000 4 C 3.056687 2.522511 1.507658 0.000000 5 C 2.668123 2.958704 2.583212 1.537895 0.000000 6 C 1.537893 2.583211 2.958708 2.668129 1.555206 7 C 3.986073 4.359497 3.863229 2.562577 1.535119 8 C 4.345008 5.092569 4.914016 3.846750 2.580303 9 C 3.846742 4.914010 5.092570 4.345013 2.955446 10 C 2.562579 3.863233 4.359507 3.986083 2.664493 11 C 2.607523 3.255216 3.255217 2.607523 1.523887 12 C 3.075532 3.339471 3.339475 3.075538 2.685611 13 Cl 4.236793 5.122663 5.122664 4.236793 2.929611 14 H 1.099688 2.120096 3.205487 3.796579 3.369801 15 H 1.102744 2.145055 3.252835 3.856954 3.415860 16 H 2.209096 1.088658 2.100902 3.500800 4.047346 17 H 3.500803 2.100906 1.088658 2.209094 3.553653 18 H 3.856948 3.252833 2.145059 1.102744 2.172100 19 H 3.796583 3.205489 2.120097 1.099687 2.153417 20 H 4.473756 4.561053 3.859907 2.554709 2.149629 21 H 4.760137 5.098254 4.492239 3.062986 2.162336 22 H 5.416438 6.112295 5.841972 4.685685 3.549008 23 H 4.685677 5.841965 6.112295 5.416442 4.043692 24 H 2.554710 3.859923 4.561084 4.473791 3.388741 25 H 3.063006 4.492253 5.098261 4.760131 3.380943 26 H 4.099164 4.184087 3.890842 3.375471 3.142755 27 H 3.375311 3.890681 4.183976 4.099119 3.553724 28 H 2.765961 2.589462 2.589414 2.765858 2.876009 6 7 8 9 10 6 C 0.000000 7 C 2.664492 0.000000 8 C 2.955446 1.505616 0.000000 9 C 2.580302 2.517783 1.335323 0.000000 10 C 1.535120 3.049712 2.517782 1.505615 0.000000 11 C 1.523885 2.642063 3.339352 3.339355 2.642057 12 C 2.685605 3.952929 4.829907 4.829907 3.952915 13 Cl 2.929609 3.167810 3.381030 3.381036 3.167796 14 H 2.153413 4.449509 4.521036 3.830305 2.573643 15 H 2.172103 4.779327 5.093980 4.470033 3.035308 16 H 3.553654 5.434426 6.116291 5.846962 4.708970 17 H 4.047350 4.708963 5.846969 6.116292 5.434437 18 H 3.415855 3.035308 4.470034 5.093979 4.779324 19 H 3.369812 2.573641 3.830322 4.521048 4.449529 20 H 3.388722 1.099646 2.122455 3.224450 3.829683 21 H 3.380961 1.101363 2.137683 3.220221 3.802594 22 H 4.043691 2.205702 1.088354 2.099872 3.497213 23 H 3.549008 3.497212 2.099870 1.088354 2.205703 24 H 2.149634 3.829704 3.224473 2.122462 1.099645 25 H 2.162333 3.802571 3.220195 2.137675 1.101363 26 H 3.553743 4.170491 5.203946 5.426248 4.773877 27 H 3.142668 4.773906 5.426257 5.203930 4.170416 28 H 2.876058 4.324081 5.306500 5.306524 4.324142 11 12 13 14 15 11 C 0.000000 12 C 1.511859 0.000000 13 Cl 1.900608 2.749343 0.000000 14 H 3.514817 4.149011 4.963223 0.000000 15 H 2.851820 2.933713 4.297910 1.747381 0.000000 16 H 4.248069 4.125613 6.094089 2.519479 2.527874 17 H 4.248068 4.125615 6.094088 4.095291 4.144058 18 H 2.851806 2.933709 4.297896 4.728498 4.468900 19 H 3.514818 4.149016 4.963225 4.319943 4.728506 20 H 3.529293 4.703626 4.245936 4.842616 5.396307 21 H 2.853689 3.989818 2.905906 5.357071 5.418944 22 H 4.338818 5.804269 4.118338 5.534163 6.178302 23 H 4.338824 5.804271 4.118350 4.493755 5.232451 24 H 3.529287 4.703607 4.245916 2.094942 3.066015 25 H 2.853659 3.989783 2.905851 3.151885 3.154983 26 H 2.154471 1.094860 2.906378 5.175256 4.023558 27 H 2.154476 1.094861 2.906493 4.374583 2.877397 28 H 2.162292 1.092642 3.753621 3.860379 2.669414 16 17 18 19 20 16 H 0.000000 17 H 2.412911 0.000000 18 H 4.144056 2.527877 0.000000 19 H 4.095289 2.519475 1.747382 0.000000 20 H 5.582469 4.529541 3.066039 2.094939 0.000000 21 H 6.184342 5.269286 3.154960 3.151848 1.753502 22 H 7.131022 6.710000 5.232452 4.493772 2.505121 23 H 6.709992 7.131022 6.178300 5.534174 4.114916 24 H 4.529556 5.582504 5.396327 4.842671 4.412656 25 H 5.269309 6.184351 5.418918 5.357075 4.716066 26 H 4.974449 4.524937 2.877574 4.374743 4.875294 27 H 4.524757 4.974338 4.023539 5.175216 5.619381 28 H 3.248477 3.248406 2.669248 3.860273 4.883264 21 22 23 24 25 21 H 0.000000 22 H 2.537551 0.000000 23 H 4.114542 2.415103 0.000000 24 H 4.716101 4.114944 2.505119 0.000000 25 H 4.343569 4.114515 2.537557 1.753502 0.000000 26 H 3.930053 6.069128 6.411578 5.619364 4.809545 27 H 4.809649 6.411601 6.069117 4.875167 3.929977 28 H 4.525641 6.314860 6.314898 4.883342 4.525714 26 27 28 26 H 0.000000 27 H 1.769791 0.000000 28 H 1.773902 1.773900 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535290 -0.399956 1.528345 2 6 0 2.770887 -0.488924 0.669035 3 6 0 2.770891 -0.488929 -0.669026 4 6 0 1.535296 -0.399966 -1.528342 5 6 0 0.198106 -0.284058 -0.777602 6 6 0 0.198103 -0.284047 0.777604 7 6 0 -0.968633 -0.945061 -1.524852 8 6 0 -2.014060 -1.607763 -0.667655 9 6 0 -2.014057 -1.607762 0.667668 10 6 0 -0.968645 -0.945031 1.524860 11 6 0 -0.043321 1.004077 -0.000006 12 6 0 0.893566 2.190651 -0.000002 13 17 0 -1.811735 1.700512 -0.000012 14 1 0 1.500089 -1.299468 2.159973 15 1 0 1.636849 0.440961 2.234452 16 1 0 3.714367 -0.567649 1.206459 17 1 0 3.714370 -0.567653 -1.206452 18 1 0 1.636848 0.440954 -2.234447 19 1 0 1.500100 -1.299476 -2.159970 20 1 0 -0.555162 -1.702616 -2.206302 21 1 0 -1.452417 -0.196458 -2.171804 22 1 0 -2.816819 -2.106373 -1.207544 23 1 0 -2.816813 -2.106376 1.207559 24 1 0 -0.555186 -1.702551 2.206355 25 1 0 -1.452448 -0.196399 2.171765 26 1 0 0.723483 2.812616 -0.884848 27 1 0 0.723618 2.812511 0.884943 28 1 0 1.938063 1.869885 -0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0164872 0.6788797 0.5921242 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6697141954 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309430306 A.U. after 15 cycles Convg = 0.4019D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055452 0.000109376 0.000004775 2 6 0.000005471 0.000075504 -0.000033422 3 6 -0.000015549 -0.000079827 0.000021713 4 6 0.000027573 -0.000090330 0.000076733 5 6 -0.000207566 0.000242427 0.000197812 6 6 -0.000243628 -0.000004736 0.000285603 7 6 0.000052555 -0.000086823 0.000065156 8 6 -0.000054713 -0.000067555 -0.000005082 9 6 -0.000035547 0.000059854 -0.000051448 10 6 0.000078986 0.000092033 0.000001884 11 6 0.000729212 -0.000307868 -0.000565284 12 6 -0.000302098 0.000149911 0.000298421 13 17 -0.000238216 0.000084049 0.000138076 14 1 0.000000274 -0.000093173 -0.000084424 15 1 -0.000046341 -0.000036874 -0.000064038 16 1 0.000027235 -0.000009345 0.000034891 17 1 0.000031479 0.000022646 0.000023329 18 1 -0.000041782 -0.000001009 -0.000076821 19 1 0.000015919 0.000015810 -0.000124018 20 1 0.000007988 -0.000006028 0.000015537 21 1 -0.000008147 0.000043564 -0.000026595 22 1 0.000016632 0.000032287 -0.000021092 23 1 0.000006541 -0.000040909 0.000005560 24 1 0.000010034 0.000011932 0.000008726 25 1 -0.000021665 -0.000046452 0.000005466 26 1 0.000051171 -0.000002021 -0.000021216 27 1 0.000048851 -0.000024792 -0.000013400 28 1 0.000049877 -0.000041652 -0.000096843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729212 RMS 0.000141514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272967 RMS 0.000049192 Search for a local minimum. Step number 8 out of a maximum of 168 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 5 6 7 8 DE= -2.00D-05 DEPred=-1.43D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2158D+00 3.9059D-01 Trust test= 1.40D+00 RLast= 1.30D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00688 0.00840 0.00890 0.01059 Eigenvalues --- 0.01489 0.01529 0.01691 0.01733 0.01899 Eigenvalues --- 0.01943 0.02750 0.03042 0.03270 0.03359 Eigenvalues --- 0.03961 0.04161 0.04362 0.05559 0.05723 Eigenvalues --- 0.05747 0.05822 0.05837 0.05970 0.06293 Eigenvalues --- 0.09273 0.09997 0.10007 0.10010 0.10291 Eigenvalues --- 0.10468 0.10558 0.10749 0.11454 0.12639 Eigenvalues --- 0.15801 0.15999 0.15999 0.16000 0.16006 Eigenvalues --- 0.16138 0.16777 0.17942 0.18297 0.19018 Eigenvalues --- 0.20062 0.21618 0.21992 0.21995 0.23892 Eigenvalues --- 0.25007 0.29178 0.29257 0.30090 0.30408 Eigenvalues --- 0.31422 0.32005 0.32064 0.32080 0.32191 Eigenvalues --- 0.32191 0.32270 0.32300 0.32325 0.32358 Eigenvalues --- 0.32483 0.32613 0.33398 0.33720 0.33733 Eigenvalues --- 0.34637 0.34687 0.34698 0.34743 0.34767 Eigenvalues --- 0.37387 0.55771 0.56140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.26750952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68005 -1.17530 0.43221 0.08626 -0.02322 Iteration 1 RMS(Cart)= 0.00591622 RMS(Int)= 0.00002061 Iteration 2 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84906 -0.00001 0.00003 0.00005 0.00007 2.84913 R2 2.90620 -0.00006 0.00015 -0.00012 0.00002 2.90622 R3 2.07811 0.00004 0.00003 0.00001 0.00004 2.07815 R4 2.08388 -0.00008 -0.00020 0.00000 -0.00020 2.08368 R5 2.52857 0.00007 -0.00006 0.00012 0.00006 2.52863 R6 2.05727 -0.00002 -0.00011 0.00007 -0.00005 2.05722 R7 2.84906 -0.00001 0.00003 0.00005 0.00007 2.84913 R8 2.05727 -0.00002 -0.00011 0.00007 -0.00005 2.05722 R9 2.90620 -0.00006 0.00014 -0.00012 0.00002 2.90622 R10 2.08388 -0.00008 -0.00020 0.00000 -0.00020 2.08368 R11 2.07811 0.00004 0.00003 0.00000 0.00004 2.07815 R12 2.93891 0.00000 -0.00074 0.00018 -0.00056 2.93835 R13 2.90095 0.00002 0.00007 0.00004 0.00011 2.90106 R14 2.87973 -0.00002 0.00155 -0.00061 0.00093 2.88066 R15 2.90096 0.00002 0.00007 0.00003 0.00011 2.90106 R16 2.87973 -0.00002 0.00154 -0.00061 0.00093 2.88066 R17 2.84520 0.00004 0.00041 0.00001 0.00043 2.84563 R18 2.07803 0.00000 -0.00012 -0.00014 -0.00026 2.07777 R19 2.08127 -0.00004 -0.00039 0.00027 -0.00012 2.08115 R20 2.52339 0.00006 -0.00012 0.00027 0.00014 2.52354 R21 2.05669 -0.00001 -0.00005 0.00005 0.00000 2.05670 R22 2.84520 0.00004 0.00041 0.00001 0.00043 2.84563 R23 2.05669 -0.00001 -0.00005 0.00005 0.00000 2.05670 R24 2.07803 0.00000 -0.00012 -0.00014 -0.00026 2.07776 R25 2.08128 -0.00004 -0.00039 0.00027 -0.00012 2.08115 R26 2.85700 0.00019 -0.00023 0.00045 0.00023 2.85722 R27 3.59163 -0.00027 -0.00238 -0.00020 -0.00258 3.58905 R28 2.06899 0.00001 0.00017 -0.00011 0.00006 2.06905 R29 2.06899 0.00001 0.00018 -0.00011 0.00007 2.06905 R30 2.06479 -0.00008 -0.00036 0.00003 -0.00033 2.06446 A1 2.02506 0.00000 0.00058 -0.00021 0.00037 2.02543 A2 1.88109 0.00003 -0.00047 0.00026 -0.00020 1.88089 A3 1.91185 0.00001 0.00018 0.00009 0.00028 1.91213 A4 1.89041 -0.00006 -0.00053 -0.00026 -0.00080 1.88962 A5 1.91260 0.00000 0.00001 0.00010 0.00011 1.91271 A6 1.83271 0.00002 0.00017 0.00004 0.00020 1.83291 A7 2.17726 -0.00001 -0.00037 0.00007 -0.00030 2.17696 A8 2.01879 0.00002 0.00005 0.00007 0.00012 2.01891 A9 2.08708 0.00000 0.00033 -0.00015 0.00018 2.08726 A10 2.17726 -0.00001 -0.00037 0.00008 -0.00030 2.17696 A11 2.08709 -0.00001 0.00032 -0.00015 0.00018 2.08727 A12 2.01878 0.00002 0.00005 0.00007 0.00012 2.01890 A13 2.02506 0.00000 0.00059 -0.00021 0.00037 2.02543 A14 1.91185 0.00001 0.00018 0.00009 0.00027 1.91213 A15 1.88109 0.00003 -0.00047 0.00026 -0.00020 1.88088 A16 1.91259 0.00000 0.00002 0.00010 0.00012 1.91271 A17 1.89042 -0.00006 -0.00054 -0.00026 -0.00080 1.88962 A18 1.83271 0.00002 0.00017 0.00003 0.00020 1.83291 A19 2.08078 0.00001 -0.00024 0.00009 -0.00014 2.08064 A20 1.97226 -0.00006 0.00001 -0.00013 -0.00012 1.97214 A21 2.03818 0.00014 0.00047 0.00064 0.00111 2.03929 A22 2.07919 0.00003 0.00015 0.00004 0.00021 2.07939 A23 2.08512 -0.00009 -0.00072 -0.00046 -0.00117 2.08395 A24 2.08078 0.00001 -0.00023 0.00009 -0.00014 2.08063 A25 1.97227 -0.00006 0.00001 -0.00013 -0.00012 1.97214 A26 2.03819 0.00014 0.00047 0.00063 0.00110 2.03929 A27 2.07919 0.00003 0.00015 0.00005 0.00020 2.07939 A28 2.08512 -0.00009 -0.00071 -0.00046 -0.00117 2.08395 A29 2.02653 -0.00005 -0.00048 -0.00025 -0.00072 2.02581 A30 1.88863 0.00001 0.00084 -0.00035 0.00049 1.88912 A31 1.90404 0.00002 0.00041 -0.00010 0.00031 1.90435 A32 1.88669 0.00001 -0.00008 0.00041 0.00033 1.88702 A33 1.90562 0.00002 -0.00076 0.00038 -0.00038 1.90525 A34 1.84357 0.00000 0.00013 -0.00008 0.00005 1.84362 A35 2.17649 0.00001 -0.00005 0.00003 -0.00001 2.17648 A36 2.01681 0.00003 0.00018 0.00002 0.00019 2.01700 A37 2.08985 -0.00005 -0.00013 -0.00006 -0.00019 2.08966 A38 2.17649 0.00001 -0.00005 0.00003 -0.00001 2.17648 A39 2.08985 -0.00005 -0.00013 -0.00006 -0.00019 2.08966 A40 2.01681 0.00003 0.00018 0.00002 0.00019 2.01700 A41 2.02653 -0.00005 -0.00047 -0.00025 -0.00072 2.02581 A42 1.88864 0.00001 0.00083 -0.00035 0.00048 1.88912 A43 1.90404 0.00002 0.00041 -0.00010 0.00031 1.90435 A44 1.88670 0.00001 -0.00008 0.00041 0.00032 1.88703 A45 1.90561 0.00002 -0.00076 0.00039 -0.00037 1.90524 A46 1.84357 0.00000 0.00013 -0.00008 0.00005 1.84362 A47 2.17153 -0.00012 -0.00059 -0.00003 -0.00062 2.17091 A48 2.04558 0.00013 -0.00021 -0.00009 -0.00030 2.04529 A49 2.17153 -0.00012 -0.00059 -0.00003 -0.00063 2.17090 A50 2.04558 0.00013 -0.00021 -0.00009 -0.00030 2.04528 A51 1.86398 -0.00001 0.00142 0.00001 0.00143 1.86541 A52 1.92792 -0.00002 0.00026 -0.00022 0.00004 1.92796 A53 1.92793 -0.00002 0.00025 -0.00022 0.00003 1.92796 A54 1.94119 -0.00010 -0.00023 -0.00001 -0.00023 1.94096 A55 1.88227 0.00000 -0.00032 -0.00003 -0.00034 1.88193 A56 1.89146 0.00007 0.00001 0.00024 0.00025 1.89172 A57 1.89146 0.00007 0.00001 0.00024 0.00025 1.89171 D1 -0.01417 -0.00003 -0.00186 -0.00332 -0.00518 -0.01935 D2 3.13840 -0.00001 -0.00202 -0.00262 -0.00464 3.13375 D3 2.10791 -0.00008 -0.00252 -0.00360 -0.00612 2.10179 D4 -1.02271 -0.00007 -0.00268 -0.00290 -0.00558 -1.02829 D5 -2.19041 -0.00004 -0.00248 -0.00337 -0.00585 -2.19626 D6 0.96215 -0.00002 -0.00264 -0.00267 -0.00531 0.95684 D7 0.01334 0.00003 0.00175 0.00312 0.00487 0.01822 D8 2.58767 0.00001 0.00169 0.00314 0.00484 2.59250 D9 -1.17562 -0.00003 0.00108 0.00303 0.00411 -1.17150 D10 -2.10377 0.00004 0.00238 0.00312 0.00550 -2.09827 D11 0.47056 0.00002 0.00231 0.00314 0.00546 0.47602 D12 2.99046 -0.00002 0.00171 0.00303 0.00474 2.99520 D13 2.18920 0.00004 0.00246 0.00317 0.00563 2.19483 D14 -1.51966 0.00003 0.00240 0.00319 0.00559 -1.51407 D15 1.00025 -0.00002 0.00179 0.00308 0.00487 1.00511 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.13022 0.00002 -0.00016 0.00072 0.00056 -3.12967 D18 3.13022 -0.00002 0.00016 -0.00072 -0.00055 3.12967 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.01416 0.00003 0.00187 0.00331 0.00518 0.01935 D21 2.19040 0.00004 0.00249 0.00337 0.00586 2.19626 D22 -2.10792 0.00008 0.00253 0.00360 0.00613 -2.10179 D23 -3.13840 0.00001 0.00202 0.00262 0.00464 -3.13375 D24 -0.96216 0.00002 0.00265 0.00268 0.00532 -0.95684 D25 1.02271 0.00007 0.00269 0.00290 0.00559 1.02830 D26 -0.01333 -0.00003 -0.00176 -0.00312 -0.00488 -0.01822 D27 -2.58766 -0.00001 -0.00171 -0.00314 -0.00485 -2.59250 D28 1.17562 0.00003 -0.00109 -0.00303 -0.00412 1.17150 D29 -2.18919 -0.00004 -0.00247 -0.00318 -0.00564 -2.19483 D30 1.51967 -0.00003 -0.00241 -0.00319 -0.00561 1.51406 D31 -1.00023 0.00002 -0.00180 -0.00308 -0.00488 -1.00512 D32 2.10378 -0.00004 -0.00239 -0.00313 -0.00551 2.09827 D33 -0.47054 -0.00002 -0.00233 -0.00315 -0.00548 -0.47602 D34 -2.99045 0.00002 -0.00172 -0.00303 -0.00475 -2.99520 D35 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D36 -2.53969 0.00004 0.00013 0.00003 0.00016 -2.53953 D37 2.53968 -0.00004 -0.00011 -0.00003 -0.00014 2.53953 D38 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D39 2.52954 -0.00004 -0.00704 -0.00391 -0.01095 2.51859 D40 0.40547 -0.00003 -0.00726 -0.00400 -0.01127 0.39421 D41 -1.59216 -0.00004 -0.00807 -0.00367 -0.01174 -1.60391 D42 -0.04535 -0.00002 -0.00685 -0.00394 -0.01079 -0.05614 D43 -2.16942 -0.00001 -0.00707 -0.00404 -0.01111 -2.18053 D44 2.11613 -0.00002 -0.00788 -0.00370 -0.01158 2.10455 D45 -1.25207 0.00001 -0.00720 -0.00359 -0.01080 -1.26286 D46 2.90705 0.00002 -0.00742 -0.00369 -0.01111 2.89594 D47 0.90941 0.00001 -0.00824 -0.00335 -0.01159 0.89783 D48 0.07562 -0.00006 -0.00070 0.00036 -0.00034 0.07529 D49 2.48862 -0.00006 0.00085 0.00018 0.00103 2.48965 D50 -2.40261 -0.00004 -0.00035 0.00032 -0.00002 -2.40264 D51 0.01039 -0.00003 0.00119 0.00015 0.00135 0.01173 D52 -2.52952 0.00004 0.00703 0.00390 0.01093 -2.51859 D53 -0.40543 0.00003 0.00724 0.00399 0.01124 -0.39419 D54 1.59221 0.00004 0.00805 0.00365 0.01171 1.60392 D55 0.04537 0.00002 0.00683 0.00394 0.01077 0.05614 D56 2.16946 0.00001 0.00704 0.00403 0.01108 2.18054 D57 -2.11609 0.00002 0.00786 0.00369 0.01155 -2.10454 D58 1.25209 -0.00001 0.00719 0.00359 0.01078 1.26287 D59 -2.90701 -0.00002 0.00740 0.00368 0.01108 -2.89593 D60 -0.90937 -0.00001 0.00821 0.00334 0.01156 -0.89781 D61 -0.07564 0.00006 0.00070 -0.00036 0.00033 -0.07531 D62 -2.48863 0.00006 -0.00084 -0.00018 -0.00102 -2.48965 D63 2.40260 0.00004 0.00035 -0.00033 0.00002 2.40261 D64 -0.01039 0.00003 -0.00119 -0.00015 -0.00134 -0.01173 D65 0.04818 0.00002 0.00727 0.00420 0.01147 0.05964 D66 -3.10224 0.00001 0.00678 0.00366 0.01044 -3.09181 D67 2.17327 0.00001 0.00798 0.00389 0.01186 2.18514 D68 -0.97715 -0.00001 0.00748 0.00335 0.01084 -0.96631 D69 -2.11248 0.00002 0.00770 0.00421 0.01190 -2.10058 D70 1.02028 0.00001 0.00720 0.00367 0.01087 1.03116 D71 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D72 3.13243 -0.00002 -0.00052 -0.00055 -0.00107 3.13136 D73 -3.13239 0.00002 0.00051 0.00055 0.00105 -3.13134 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.04822 -0.00002 -0.00726 -0.00419 -0.01144 -0.05966 D76 -2.17333 -0.00001 -0.00796 -0.00387 -0.01183 -2.18516 D77 2.11242 -0.00002 -0.00768 -0.00419 -0.01186 2.10056 D78 3.10222 -0.00001 -0.00676 -0.00366 -0.01042 3.09180 D79 0.97711 0.00001 -0.00746 -0.00335 -0.01081 0.96630 D80 -1.02032 0.00000 -0.00718 -0.00367 -0.01085 -1.03117 D81 1.43427 0.00007 0.00102 -0.00005 0.00097 1.43524 D82 -2.76792 0.00005 0.00095 -0.00036 0.00059 -2.76733 D83 -0.66682 0.00006 0.00098 -0.00020 0.00078 -0.66605 D84 2.76813 -0.00005 -0.00086 0.00035 -0.00051 2.76761 D85 -1.43406 -0.00007 -0.00093 0.00004 -0.00089 -1.43496 D86 0.66703 -0.00006 -0.00090 0.00020 -0.00070 0.66633 D87 -1.04040 0.00001 0.00008 0.00015 0.00022 -1.04018 D88 1.04060 -0.00001 0.00000 -0.00016 -0.00016 1.04044 D89 -3.14150 0.00000 0.00004 -0.00001 0.00003 -3.14147 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.025101 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-3.652784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878611 1.714574 0.009837 2 6 0 -2.031860 1.269577 0.873054 3 6 0 -2.211889 0.021475 1.320626 4 6 0 -1.289770 -1.135918 1.032028 5 6 0 -0.050717 -0.815822 0.179125 6 6 0 0.158482 0.634514 -0.340968 7 6 0 0.396166 -1.995480 -0.695784 8 6 0 0.947482 -1.642149 -2.051796 9 6 0 1.127141 -0.396558 -2.498469 10 6 0 0.806517 0.849417 -1.715972 11 6 0 1.001503 0.091051 0.806939 12 6 0 0.945738 0.608219 2.226625 13 17 0 2.821487 -0.304738 0.435275 14 1 0 -1.294650 2.110510 -0.927981 15 1 0 -0.373097 2.572743 0.482925 16 1 0 -2.758230 2.040658 1.123939 17 1 0 -3.082911 -0.210300 1.931136 18 1 0 -0.975363 -1.602676 1.980234 19 1 0 -1.874528 -1.909684 0.513665 20 1 0 -0.465782 -2.662609 -0.840352 21 1 0 1.142509 -2.589893 -0.145783 22 1 0 1.216654 -2.486267 -2.683880 23 1 0 1.541531 -0.233848 -3.491609 24 1 0 0.130209 1.469255 -2.322041 25 1 0 1.724539 1.445164 -1.592765 26 1 0 1.326638 -0.145261 2.923745 27 1 0 1.564486 1.505375 2.331793 28 1 0 -0.077372 0.859370 2.515854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507696 0.000000 3 C 2.522376 1.338092 0.000000 4 C 3.056015 2.522375 1.507697 0.000000 5 C 2.667765 2.958945 2.583555 1.537907 0.000000 6 C 1.537906 2.583554 2.958947 2.667767 1.554907 7 C 3.985908 4.360867 3.864708 2.562530 1.535176 8 C 4.341950 5.090125 4.911465 3.843375 2.579966 9 C 3.843374 4.911463 5.090124 4.341949 2.955105 10 C 2.562532 3.864709 4.360870 3.985910 2.664444 11 C 2.608836 3.254932 3.254935 2.608841 1.524381 12 C 3.076754 3.337010 3.337021 3.076779 2.685716 13 Cl 4.236667 5.121045 5.121049 4.236675 2.928545 14 H 1.099707 2.119994 3.203378 3.792223 3.366968 15 H 1.102638 2.145212 3.254514 3.859529 3.417396 16 H 2.209190 1.088633 2.101017 3.500779 4.047564 17 H 3.500781 2.101020 1.088633 2.209190 3.553928 18 H 3.859530 3.254516 2.145215 1.102638 2.172120 19 H 3.792221 3.203376 2.119994 1.099707 2.152844 20 H 4.478056 4.566230 3.863033 2.552557 2.149939 21 H 4.757897 5.100016 4.496842 3.068756 2.162564 22 H 5.412329 6.108272 5.837786 4.681193 3.548720 23 H 4.681192 5.837782 6.108269 5.412327 4.043295 24 H 2.552558 3.863035 4.566236 4.478062 3.392660 25 H 3.068763 4.496847 5.100020 4.757897 3.376860 26 H 4.100362 4.181699 3.888311 3.377216 3.143198 27 H 3.376976 3.888087 4.181558 4.100317 3.553986 28 H 2.766492 2.585940 2.585885 2.766374 2.875288 6 7 8 9 10 6 C 0.000000 7 C 2.664444 0.000000 8 C 2.955105 1.505842 0.000000 9 C 2.579966 2.518045 1.335399 0.000000 10 C 1.535177 3.050018 2.518045 1.505841 0.000000 11 C 1.524378 2.641633 3.343541 3.343542 2.641632 12 C 2.685702 3.952436 4.834153 4.834149 3.952420 13 Cl 2.928540 3.165453 3.389113 3.389115 3.165445 14 H 2.152845 4.446564 4.513598 3.823205 2.574139 15 H 2.172120 4.780145 5.092548 4.467234 3.032571 16 H 3.553927 5.436176 6.113972 5.844482 4.710793 17 H 4.047567 4.710791 5.844485 6.113971 5.436180 18 H 3.417397 3.032567 4.467231 5.092546 4.780146 19 H 3.366968 2.574137 3.823206 4.513593 4.446563 20 H 3.392656 1.099506 2.122792 3.228272 3.836637 21 H 3.376864 1.101298 2.137555 3.216534 3.795687 22 H 4.043296 2.206036 1.088356 2.099826 3.497406 23 H 3.548721 3.497405 2.099825 1.088356 2.206036 24 H 2.149940 3.836644 3.228282 2.122796 1.099506 25 H 2.162564 3.795679 3.216524 2.137552 1.101298 26 H 3.554010 4.170141 5.209648 5.431699 4.773560 27 H 3.143071 4.773593 5.431708 5.209612 4.170035 28 H 2.875346 4.323081 5.307668 5.307697 4.323159 11 12 13 14 15 11 C 0.000000 12 C 1.511978 0.000000 13 Cl 1.899244 2.749702 0.000000 14 H 3.515748 4.150633 4.963313 0.000000 15 H 2.855399 2.939246 4.299713 1.747448 0.000000 16 H 4.247004 4.121550 6.091665 2.521373 2.526434 17 H 4.247007 4.121565 6.091670 4.093726 4.145568 18 H 2.855404 2.939284 4.299722 4.727305 4.476470 19 H 3.515752 4.150659 4.963322 4.310054 4.727303 20 H 3.528334 4.700750 4.241806 4.845345 5.400793 21 H 2.848689 3.986848 2.894570 5.352138 5.417116 22 H 4.344500 5.810533 4.130822 5.524508 6.176531 23 H 4.344503 5.810528 4.130827 4.484655 5.228735 24 H 3.528331 4.700726 4.241795 2.093999 3.055950 25 H 2.848681 3.986821 2.894546 3.162298 3.159114 26 H 2.154628 1.094895 2.907316 5.176432 4.029174 27 H 2.154632 1.094897 2.907463 4.378010 2.883022 28 H 2.162099 1.092467 3.753310 3.860973 2.675051 16 17 18 19 20 16 H 0.000000 17 H 2.413255 0.000000 18 H 4.145568 2.526436 0.000000 19 H 4.093723 2.521373 1.747449 0.000000 20 H 5.588781 4.532586 3.055951 2.093998 0.000000 21 H 6.186272 5.275437 3.159103 3.162289 1.753372 22 H 7.126867 6.705569 5.228731 4.484657 2.502055 23 H 6.705565 7.126863 6.176529 5.524500 4.117930 24 H 4.532588 5.588789 5.400798 4.845351 4.429775 25 H 5.275444 6.186277 5.417114 5.352134 4.715658 26 H 4.970281 4.520357 2.883310 4.378257 4.870137 27 H 4.520101 4.970147 4.029194 5.176392 5.617525 28 H 3.243435 3.243356 2.674874 3.860854 4.880504 21 22 23 24 25 21 H 0.000000 22 H 2.541294 0.000000 23 H 4.111535 2.414821 0.000000 24 H 4.715670 4.117942 2.502056 0.000000 25 H 4.325991 4.111524 2.541296 1.753372 0.000000 26 H 3.928375 6.077652 6.419563 5.617506 4.804855 27 H 4.804963 6.419593 6.077617 4.869971 3.928281 28 H 4.524361 6.317042 6.317086 4.880601 4.524465 26 27 28 26 H 0.000000 27 H 1.769627 0.000000 28 H 1.773951 1.773949 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533598 -0.403768 1.528011 2 6 0 2.769655 -0.490369 0.669051 3 6 0 2.769657 -0.490391 -0.669041 4 6 0 1.533600 -0.403818 -1.528005 5 6 0 0.196694 -0.283361 -0.777452 6 6 0 0.196693 -0.283335 0.777455 7 6 0 -0.972090 -0.940540 -1.524998 8 6 0 -2.011960 -1.612279 -0.667679 9 6 0 -2.011957 -1.612263 0.667720 10 6 0 -0.972093 -0.940492 1.525020 11 6 0 -0.042497 1.005871 -0.000017 12 6 0 0.897761 2.189929 -0.000015 13 17 0 -1.808698 1.704197 -0.000023 14 1 0 1.496780 -1.306446 2.155046 15 1 0 1.635587 0.433493 2.238224 16 1 0 3.713126 -0.567768 1.206633 17 1 0 3.713127 -0.567807 -1.206622 18 1 0 1.635586 0.433419 -2.238246 19 1 0 1.496782 -1.306518 -2.155008 20 1 0 -0.560677 -1.691368 -2.214860 21 1 0 -1.460948 -0.187661 -2.163002 22 1 0 -2.811040 -2.116966 -1.207383 23 1 0 -2.811034 -2.116941 1.207438 24 1 0 -0.560680 -1.691289 2.214915 25 1 0 -1.460959 -0.187588 2.162990 26 1 0 0.729278 2.812529 -0.884762 27 1 0 0.729454 2.812392 0.884865 28 1 0 1.941120 1.866068 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0151322 0.6794972 0.5920959 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6607371564 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -926.309437412 A.U. after 10 cycles Convg = 0.6483D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032606 0.000035387 0.000008670 2 6 0.000032361 0.000025693 -0.000047377 3 6 0.000021153 -0.000057365 -0.000017759 4 6 0.000023388 -0.000028617 0.000031517 5 6 -0.000018208 0.000200499 0.000229528 6 6 -0.000047977 -0.000001147 0.000299746 7 6 0.000055391 -0.000024332 -0.000091959 8 6 -0.000046628 -0.000037353 0.000072353 9 6 -0.000028802 0.000084233 0.000028352 10 6 0.000051121 -0.000053200 -0.000080606 11 6 -0.000016038 -0.000156790 -0.000445066 12 6 -0.000051505 0.000092624 0.000238260 13 17 -0.000025479 0.000030463 0.000074348 14 1 -0.000020222 -0.000059593 -0.000068422 15 1 -0.000019106 -0.000000270 -0.000033386 16 1 0.000017634 -0.000001629 0.000037049 17 1 0.000020779 0.000020222 0.000029057 18 1 -0.000021570 -0.000015710 -0.000027955 19 1 -0.000010754 0.000006229 -0.000092100 20 1 -0.000014966 -0.000030711 -0.000006551 21 1 -0.000000686 0.000019129 -0.000003690 22 1 0.000012547 0.000017648 -0.000012911 23 1 0.000006869 -0.000024147 0.000002212 24 1 -0.000007596 0.000022421 -0.000025978 25 1 -0.000006019 -0.000016186 0.000008904 26 1 0.000026446 -0.000010397 -0.000021371 27 1 0.000026820 -0.000013235 -0.000020872 28 1 0.000008440 -0.000023869 -0.000063993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445066 RMS 0.000082604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138957 RMS 0.000030183 Search for a local minimum. Step number 9 out of a maximum of 168 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 6 7 8 9 DE= -7.11D-06 DEPred=-3.65D-06 R= 1.95D+00 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.2158D+00 2.0426D-01 Trust test= 1.95D+00 RLast= 6.81D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00465 0.00840 0.00891 0.01060 Eigenvalues --- 0.01484 0.01523 0.01690 0.01733 0.01899 Eigenvalues --- 0.01943 0.02745 0.03044 0.03294 0.03359 Eigenvalues --- 0.03938 0.04157 0.04361 0.05514 0.05723 Eigenvalues --- 0.05747 0.05837 0.05886 0.05926 0.06884 Eigenvalues --- 0.09268 0.09992 0.10008 0.10009 0.10247 Eigenvalues --- 0.10467 0.10566 0.10616 0.11452 0.12550 Eigenvalues --- 0.15836 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16107 0.16509 0.18290 0.18682 0.19011 Eigenvalues --- 0.19584 0.21609 0.21991 0.21994 0.23660 Eigenvalues --- 0.24591 0.29177 0.29254 0.29940 0.30265 Eigenvalues --- 0.31705 0.32026 0.32062 0.32079 0.32191 Eigenvalues --- 0.32191 0.32277 0.32297 0.32325 0.32358 Eigenvalues --- 0.32460 0.32659 0.33296 0.33726 0.33745 Eigenvalues --- 0.34624 0.34696 0.34720 0.34744 0.34972 Eigenvalues --- 0.38449 0.55763 0.55957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.38468337D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20710 -1.48364 0.24864 0.07841 -0.05050 Iteration 1 RMS(Cart)= 0.00556855 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84913 -0.00003 -0.00001 -0.00003 -0.00005 2.84909 R2 2.90622 -0.00007 -0.00012 -0.00004 -0.00017 2.90605 R3 2.07815 0.00004 0.00010 0.00004 0.00014 2.07829 R4 2.08368 -0.00002 -0.00019 0.00002 -0.00016 2.08352 R5 2.52863 0.00003 0.00009 0.00000 0.00009 2.52872 R6 2.05722 0.00000 0.00000 -0.00004 -0.00003 2.05718 R7 2.84913 -0.00004 -0.00002 -0.00003 -0.00005 2.84909 R8 2.05722 0.00000 0.00000 -0.00004 -0.00003 2.05718 R9 2.90622 -0.00007 -0.00013 -0.00004 -0.00017 2.90605 R10 2.08368 -0.00002 -0.00018 0.00002 -0.00016 2.08352 R11 2.07815 0.00004 0.00010 0.00004 0.00014 2.07829 R12 2.93835 -0.00005 -0.00041 0.00007 -0.00034 2.93800 R13 2.90106 0.00006 0.00024 0.00026 0.00050 2.90156 R14 2.88066 -0.00009 0.00011 -0.00008 0.00003 2.88069 R15 2.90106 0.00006 0.00024 0.00026 0.00049 2.90156 R16 2.88066 -0.00009 0.00011 -0.00008 0.00003 2.88069 R17 2.84563 -0.00006 0.00016 -0.00025 -0.00009 2.84554 R18 2.07777 0.00003 -0.00014 0.00005 -0.00009 2.07767 R19 2.08115 -0.00001 0.00003 -0.00014 -0.00011 2.08104 R20 2.52354 0.00001 0.00018 -0.00008 0.00010 2.52364 R21 2.05670 0.00000 0.00003 -0.00004 -0.00001 2.05669 R22 2.84563 -0.00006 0.00016 -0.00025 -0.00009 2.84554 R23 2.05670 0.00000 0.00003 -0.00004 -0.00001 2.05669 R24 2.07776 0.00003 -0.00014 0.00005 -0.00009 2.07767 R25 2.08115 -0.00001 0.00003 -0.00014 -0.00011 2.08104 R26 2.85722 0.00014 0.00062 0.00011 0.00074 2.85796 R27 3.58905 -0.00005 -0.00217 0.00067 -0.00150 3.58755 R28 2.06905 0.00000 -0.00001 0.00004 0.00004 2.06909 R29 2.06905 0.00000 0.00000 0.00004 0.00003 2.06909 R30 2.06446 -0.00003 -0.00023 -0.00013 -0.00037 2.06410 A1 2.02543 -0.00003 0.00001 0.00014 0.00013 2.02556 A2 1.88089 0.00002 -0.00002 -0.00022 -0.00023 1.88065 A3 1.91213 0.00001 0.00024 0.00016 0.00041 1.91253 A4 1.88962 -0.00002 -0.00072 -0.00021 -0.00092 1.88869 A5 1.91271 0.00001 0.00019 0.00005 0.00025 1.91296 A6 1.83291 0.00001 0.00031 0.00006 0.00037 1.83328 A7 2.17696 0.00000 -0.00011 -0.00008 -0.00021 2.17675 A8 2.01891 0.00001 0.00013 0.00010 0.00023 2.01914 A9 2.08726 -0.00001 -0.00003 -0.00001 -0.00003 2.08723 A10 2.17696 0.00000 -0.00011 -0.00009 -0.00021 2.17675 A11 2.08727 -0.00001 -0.00003 -0.00001 -0.00003 2.08723 A12 2.01890 0.00001 0.00013 0.00010 0.00024 2.01914 A13 2.02543 -0.00003 0.00001 0.00014 0.00013 2.02556 A14 1.91213 0.00001 0.00024 0.00016 0.00041 1.91254 A15 1.88088 0.00002 -0.00002 -0.00022 -0.00023 1.88065 A16 1.91271 0.00001 0.00020 0.00005 0.00025 1.91296 A17 1.88962 -0.00002 -0.00072 -0.00021 -0.00093 1.88869 A18 1.83291 0.00001 0.00031 0.00006 0.00037 1.83328 A19 2.08064 0.00002 0.00002 -0.00009 -0.00008 2.08055 A20 1.97214 -0.00003 -0.00025 -0.00005 -0.00030 1.97184 A21 2.03929 0.00007 0.00125 0.00031 0.00156 2.04085 A22 2.07939 0.00000 0.00008 -0.00009 -0.00001 2.07938 A23 2.08395 -0.00004 -0.00099 0.00001 -0.00099 2.08296 A24 2.08063 0.00002 0.00002 -0.00009 -0.00008 2.08055 A25 1.97214 -0.00003 -0.00026 -0.00005 -0.00031 1.97184 A26 2.03929 0.00007 0.00125 0.00031 0.00155 2.04084 A27 2.07939 0.00000 0.00008 -0.00009 -0.00001 2.07938 A28 2.08395 -0.00004 -0.00099 0.00001 -0.00098 2.08297 A29 2.02581 -0.00002 -0.00047 -0.00002 -0.00049 2.02532 A30 1.88912 0.00001 0.00023 0.00041 0.00064 1.88976 A31 1.90435 0.00000 0.00010 -0.00016 -0.00005 1.90429 A32 1.88702 0.00000 0.00036 0.00001 0.00037 1.88739 A33 1.90525 0.00000 -0.00019 -0.00019 -0.00038 1.90487 A34 1.84362 0.00000 0.00001 -0.00005 -0.00004 1.84357 A35 2.17648 0.00002 -0.00003 0.00005 0.00002 2.17650 A36 2.01700 0.00002 0.00027 0.00002 0.00029 2.01729 A37 2.08966 -0.00003 -0.00025 -0.00006 -0.00031 2.08935 A38 2.17648 0.00002 -0.00003 0.00005 0.00002 2.17650 A39 2.08966 -0.00003 -0.00025 -0.00006 -0.00031 2.08935 A40 2.01700 0.00002 0.00027 0.00002 0.00028 2.01729 A41 2.02581 -0.00002 -0.00047 -0.00002 -0.00049 2.02532 A42 1.88912 0.00002 0.00023 0.00041 0.00064 1.88976 A43 1.90435 0.00000 0.00011 -0.00016 -0.00005 1.90429 A44 1.88703 0.00000 0.00035 0.00001 0.00037 1.88739 A45 1.90524 0.00000 -0.00018 -0.00019 -0.00037 1.90487 A46 1.84362 0.00000 0.00001 -0.00005 -0.00004 1.84357 A47 2.17091 -0.00002 -0.00079 0.00072 -0.00007 2.17084 A48 2.04529 0.00006 0.00021 -0.00031 -0.00010 2.04519 A49 2.17090 -0.00002 -0.00080 0.00073 -0.00007 2.17083 A50 2.04528 0.00006 0.00021 -0.00031 -0.00009 2.04519 A51 1.86541 -0.00005 0.00085 -0.00058 0.00027 1.86568 A52 1.92796 -0.00002 -0.00013 -0.00012 -0.00024 1.92771 A53 1.92796 -0.00002 -0.00013 -0.00012 -0.00025 1.92771 A54 1.94096 -0.00007 -0.00043 -0.00002 -0.00045 1.94050 A55 1.88193 0.00001 -0.00031 0.00020 -0.00010 1.88182 A56 1.89172 0.00005 0.00051 0.00003 0.00054 1.89226 A57 1.89171 0.00005 0.00051 0.00004 0.00054 1.89226 D1 -0.01935 -0.00002 -0.00592 -0.00222 -0.00814 -0.02749 D2 3.13375 -0.00002 -0.00528 -0.00252 -0.00780 3.12596 D3 2.10179 -0.00006 -0.00687 -0.00257 -0.00944 2.09235 D4 -1.02829 -0.00005 -0.00623 -0.00287 -0.00909 -1.03739 D5 -2.19626 -0.00002 -0.00639 -0.00253 -0.00892 -2.20518 D6 0.95684 -0.00002 -0.00575 -0.00283 -0.00858 0.94826 D7 0.01822 0.00002 0.00557 0.00209 0.00767 0.02588 D8 2.59250 0.00001 0.00533 0.00166 0.00699 2.59949 D9 -1.17150 -0.00001 0.00494 0.00204 0.00698 -1.16452 D10 -2.09827 0.00003 0.00615 0.00245 0.00860 -2.08967 D11 0.47602 0.00002 0.00590 0.00201 0.00792 0.48394 D12 2.99520 0.00000 0.00552 0.00239 0.00792 3.00311 D13 2.19483 0.00002 0.00607 0.00246 0.00853 2.20336 D14 -1.51407 0.00001 0.00582 0.00203 0.00785 -1.50622 D15 1.00511 0.00000 0.00544 0.00241 0.00784 1.01296 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12967 0.00001 0.00067 -0.00031 0.00036 -3.12931 D18 3.12967 -0.00001 -0.00067 0.00031 -0.00036 3.12931 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.01935 0.00002 0.00593 0.00223 0.00815 0.02749 D21 2.19626 0.00002 0.00640 0.00253 0.00893 2.20519 D22 -2.10179 0.00006 0.00688 0.00257 0.00945 -2.09234 D23 -3.13375 0.00002 0.00528 0.00252 0.00780 -3.12595 D24 -0.95684 0.00002 0.00575 0.00283 0.00858 -0.94825 D25 1.02830 0.00005 0.00623 0.00287 0.00910 1.03739 D26 -0.01822 -0.00002 -0.00559 -0.00209 -0.00768 -0.02590 D27 -2.59250 -0.00001 -0.00533 -0.00166 -0.00700 -2.59950 D28 1.17150 0.00001 -0.00495 -0.00204 -0.00699 1.16451 D29 -2.19483 -0.00002 -0.00608 -0.00246 -0.00854 -2.20337 D30 1.51406 -0.00001 -0.00583 -0.00203 -0.00786 1.50620 D31 -1.00512 0.00000 -0.00545 -0.00240 -0.00785 -1.01297 D32 2.09827 -0.00003 -0.00617 -0.00244 -0.00861 2.08966 D33 -0.47602 -0.00002 -0.00591 -0.00201 -0.00793 -0.48395 D34 -2.99520 0.00000 -0.00554 -0.00239 -0.00792 -3.00313 D35 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D36 -2.53953 0.00003 0.00038 0.00045 0.00083 -2.53870 D37 2.53953 -0.00003 -0.00037 -0.00044 -0.00081 2.53872 D38 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D39 2.51859 -0.00001 -0.00743 -0.00162 -0.00905 2.50954 D40 0.39421 -0.00001 -0.00776 -0.00194 -0.00970 0.38450 D41 -1.60391 -0.00002 -0.00795 -0.00202 -0.00996 -1.61387 D42 -0.05614 0.00000 -0.00715 -0.00120 -0.00835 -0.06449 D43 -2.18053 -0.00001 -0.00748 -0.00151 -0.00900 -2.18952 D44 2.10455 -0.00001 -0.00767 -0.00159 -0.00926 2.09529 D45 -1.26286 0.00002 -0.00693 -0.00113 -0.00806 -1.27092 D46 2.89594 0.00002 -0.00726 -0.00144 -0.00871 2.88723 D47 0.89783 0.00001 -0.00745 -0.00152 -0.00897 0.88886 D48 0.07529 -0.00001 -0.00036 0.00099 0.00063 0.07592 D49 2.48965 -0.00005 0.00042 0.00048 0.00090 2.49056 D50 -2.40264 0.00000 -0.00030 0.00060 0.00031 -2.40233 D51 0.01173 -0.00004 0.00048 0.00009 0.00058 0.01231 D52 -2.51859 0.00001 0.00741 0.00162 0.00903 -2.50955 D53 -0.39419 0.00001 0.00772 0.00195 0.00967 -0.38452 D54 1.60392 0.00002 0.00791 0.00202 0.00993 1.61385 D55 0.05614 0.00000 0.00714 0.00119 0.00833 0.06447 D56 2.18054 0.00001 0.00746 0.00151 0.00897 2.18950 D57 -2.10454 0.00001 0.00764 0.00159 0.00923 -2.09531 D58 1.26287 -0.00002 0.00692 0.00112 0.00804 1.27091 D59 -2.89593 -0.00002 0.00724 0.00144 0.00868 -2.88725 D60 -0.89781 -0.00001 0.00742 0.00152 0.00894 -0.88887 D61 -0.07531 0.00001 0.00036 -0.00098 -0.00063 -0.07594 D62 -2.48965 0.00005 -0.00041 -0.00048 -0.00090 -2.49055 D63 2.40261 0.00000 0.00029 -0.00059 -0.00030 2.40231 D64 -0.01173 0.00004 -0.00048 -0.00010 -0.00058 -0.01230 D65 0.05964 0.00000 0.00760 0.00127 0.00887 0.06852 D66 -3.09181 -0.00001 0.00670 0.00132 0.00801 -3.08379 D67 2.18514 0.00001 0.00786 0.00180 0.00967 2.19481 D68 -0.96631 0.00000 0.00696 0.00184 0.00881 -0.95750 D69 -2.10058 0.00001 0.00797 0.00165 0.00962 -2.09096 D70 1.03116 0.00000 0.00706 0.00169 0.00876 1.03991 D71 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 D72 3.13136 -0.00001 -0.00094 0.00004 -0.00089 3.13046 D73 -3.13134 0.00001 0.00092 -0.00005 0.00087 -3.13047 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.05966 0.00000 -0.00757 -0.00127 -0.00885 -0.06851 D76 -2.18516 -0.00001 -0.00783 -0.00181 -0.00963 -2.19479 D77 2.10056 -0.00001 -0.00793 -0.00165 -0.00958 2.09097 D78 3.09180 0.00001 -0.00669 -0.00131 -0.00800 3.08380 D79 0.96630 0.00000 -0.00694 -0.00185 -0.00878 0.95751 D80 -1.03117 0.00000 -0.00704 -0.00170 -0.00873 -1.03991 D81 1.43524 0.00000 0.00084 -0.00050 0.00034 1.43558 D82 -2.76733 0.00000 0.00029 -0.00040 -0.00011 -2.76743 D83 -0.66605 0.00000 0.00057 -0.00045 0.00012 -0.66593 D84 2.76761 0.00000 -0.00030 0.00036 0.00006 2.76768 D85 -1.43496 -0.00001 -0.00084 0.00046 -0.00038 -1.43534 D86 0.66633 0.00000 -0.00057 0.00041 -0.00016 0.66617 D87 -1.04018 0.00000 0.00026 -0.00006 0.00020 -1.03998 D88 1.04044 0.00000 -0.00028 0.00004 -0.00024 1.04020 D89 -3.14147 0.00000 -0.00001 -0.00001 -0.00002 -3.14148 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.018771 0.001800 NO RMS Displacement 0.005569 0.001200 NO Predicted change in Energy=-2.490693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880065 1.713455 0.006861 2 6 0 -2.029978 1.270154 0.875344 3 6 0 -2.210015 0.022006 1.322928 4 6 0 -1.291162 -1.136580 1.028880 5 6 0 -0.049963 -0.815671 0.179576 6 6 0 0.159210 0.634495 -0.340458 7 6 0 0.399858 -1.995444 -0.694134 8 6 0 0.943368 -1.642101 -2.053238 9 6 0 1.123037 -0.396464 -2.499929 10 6 0 0.810202 0.849493 -1.714342 11 6 0 1.001242 0.091644 0.808487 12 6 0 0.943497 0.609169 2.228379 13 17 0 2.820962 -0.303401 0.438802 14 1 0 -1.299654 2.101691 -0.932682 15 1 0 -0.376037 2.576116 0.473114 16 1 0 -2.753957 2.042212 1.130027 17 1 0 -3.078639 -0.208720 1.937209 18 1 0 -0.979940 -1.610563 1.974450 19 1 0 -1.877564 -1.904827 0.504044 20 1 0 -0.458355 -2.668476 -0.833067 21 1 0 1.152443 -2.583589 -0.146018 22 1 0 1.207494 -2.486027 -2.687697 23 1 0 1.532307 -0.234111 -3.495243 24 1 0 0.139462 1.476255 -2.319389 25 1 0 1.732482 1.437880 -1.588141 26 1 0 1.324116 -0.144125 2.925884 27 1 0 1.561997 1.506472 2.333945 28 1 0 -0.080050 0.859759 2.515807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507673 0.000000 3 C 2.522260 1.338140 0.000000 4 C 3.055523 2.522259 1.507672 0.000000 5 C 2.667466 2.958922 2.583560 1.537816 0.000000 6 C 1.537816 2.583560 2.958923 2.667466 1.554725 7 C 3.985665 4.362510 3.866533 2.562415 1.535438 8 C 4.339202 5.089068 4.910354 3.840329 2.579758 9 C 3.840335 4.910355 5.089065 4.339196 2.954895 10 C 2.562416 3.866530 4.362505 3.985660 2.664503 11 C 2.610018 3.252945 3.252948 2.610024 1.524395 12 C 3.078956 3.333041 3.333052 3.078983 2.686024 13 Cl 4.236967 5.118424 5.118427 4.236973 2.927768 14 H 1.099783 2.119854 3.200253 3.786053 3.363011 15 H 1.102552 2.145424 3.257166 3.863993 3.420045 16 H 2.209310 1.088615 2.101027 3.500674 4.047522 17 H 3.500674 2.101027 1.088615 2.209312 3.553947 18 H 3.863997 3.257169 2.145425 1.102552 2.172161 19 H 3.786048 3.200250 2.119854 1.099784 2.152131 20 H 4.481589 4.571813 3.867211 2.550906 2.150609 21 H 4.755948 5.101207 4.500338 3.073341 2.162712 22 H 5.408715 6.106175 5.835641 4.677311 3.548597 23 H 4.677316 5.835642 6.106172 5.408708 4.043029 24 H 2.550910 3.867204 4.571800 4.481573 3.396120 25 H 3.073334 4.500333 5.101206 4.755951 3.373488 26 H 4.102403 4.177900 3.884218 3.379833 3.143450 27 H 3.379620 3.884025 4.177782 4.102369 3.554162 28 H 2.768326 2.581040 2.580996 2.768233 2.875057 6 7 8 9 10 6 C 0.000000 7 C 2.664503 0.000000 8 C 2.954896 1.505795 0.000000 9 C 2.579758 2.518059 1.335450 0.000000 10 C 1.535439 3.050061 2.518060 1.505795 0.000000 11 C 1.524395 2.641111 3.346445 3.346446 2.641117 12 C 2.686014 3.952294 4.837402 4.837399 3.952287 13 Cl 2.927767 3.163590 3.395252 3.395254 3.163598 14 H 2.152133 4.442044 4.505860 3.816605 2.574973 15 H 2.172160 4.781594 5.090839 4.463456 3.028755 16 H 3.553947 5.438453 6.113719 5.844211 4.713411 17 H 4.047523 4.713415 5.844209 6.113715 5.438448 18 H 3.420051 3.028747 4.463449 5.090836 4.781597 19 H 3.363003 2.574973 3.816592 4.505843 4.442026 20 H 3.396126 1.099456 2.122991 3.231296 3.842134 21 H 3.373482 1.101240 2.137194 3.213297 3.789831 22 H 4.043029 2.206183 1.088352 2.099682 3.497278 23 H 3.548597 3.497277 2.099682 1.088352 2.206183 24 H 2.150609 3.842129 3.231292 2.122991 1.099456 25 H 2.162712 3.789836 3.213301 2.137194 1.101239 26 H 3.554187 4.169672 5.213497 5.435398 4.773163 27 H 3.143340 4.773180 5.435401 5.213462 4.169586 28 H 2.875107 4.322756 5.308754 5.308778 4.322825 11 12 13 14 15 11 C 0.000000 12 C 1.512369 0.000000 13 Cl 1.898449 2.749590 0.000000 14 H 3.516544 4.153511 4.964365 0.000000 15 H 2.860415 2.948051 4.302744 1.747687 0.000000 16 H 4.243775 4.114749 6.087645 2.524540 2.524102 17 H 4.243779 4.114766 6.087650 4.091339 4.147642 18 H 2.860430 2.948101 4.302760 4.725935 4.488540 19 H 3.516548 4.153540 4.964370 4.295386 4.725927 20 H 3.527519 4.699000 4.238532 4.844812 5.405426 21 H 2.844435 3.984359 2.885347 5.346350 5.416837 22 H 4.348589 5.815302 4.140305 5.514800 6.174430 23 H 4.348591 5.815296 4.140308 4.476907 5.223698 24 H 3.527524 4.698990 4.238542 2.094083 3.045244 25 H 2.844449 3.984355 2.885368 3.172400 3.160729 26 H 2.154809 1.094913 2.907145 5.178454 4.038107 27 H 2.154810 1.094915 2.907267 4.383399 2.891852 28 H 2.161975 1.092272 3.752701 3.862888 2.684415 16 17 18 19 20 16 H 0.000000 17 H 2.413225 0.000000 18 H 4.147644 2.524102 0.000000 19 H 4.091337 2.524544 1.747688 0.000000 20 H 5.595901 4.537699 3.045223 2.094082 0.000000 21 H 6.187591 5.280330 3.160730 3.172418 1.753257 22 H 7.125522 6.704238 5.223688 4.476894 2.499598 23 H 6.704240 7.125517 6.174427 5.514781 4.120200 24 H 4.537692 5.595886 5.405419 4.844779 4.443572 25 H 5.280321 6.187590 5.416853 5.346341 4.715090 26 H 4.963452 4.512860 2.892117 4.383622 4.866135 27 H 4.512637 4.963344 4.038141 5.178424 5.616225 28 H 3.235485 3.235423 2.684281 3.862795 4.879193 21 22 23 24 25 21 H 0.000000 22 H 2.544146 0.000000 23 H 4.108728 2.414282 0.000000 24 H 4.715082 4.120197 2.499600 0.000000 25 H 4.311424 4.108733 2.544144 1.753257 0.000000 26 H 3.926454 6.083617 6.425132 5.616220 4.800617 27 H 4.800682 6.425154 6.083580 4.866009 3.926389 28 H 4.523384 6.318901 6.318938 4.879280 4.523482 26 27 28 26 H 0.000000 27 H 1.769589 0.000000 28 H 1.774156 1.774155 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531907 -0.409304 1.527762 2 6 0 2.768470 -0.490762 0.669069 3 6 0 2.768467 -0.490781 -0.669071 4 6 0 1.531901 -0.409348 -1.527761 5 6 0 0.195534 -0.283256 -0.777362 6 6 0 0.195536 -0.283240 0.777363 7 6 0 -0.975688 -0.936568 -1.525022 8 6 0 -2.011639 -1.614240 -0.667709 9 6 0 -2.011636 -1.614229 0.667741 10 6 0 -0.975678 -0.936548 1.525039 11 6 0 -0.040796 1.006572 -0.000012 12 6 0 0.902490 2.188718 -0.000008 13 17 0 -1.804801 1.708281 -0.000015 14 1 0 1.493754 -1.316901 2.147710 15 1 0 1.633746 0.422493 2.244255 16 1 0 3.712230 -0.564568 1.206612 17 1 0 3.712226 -0.564604 -1.206614 18 1 0 1.633740 0.422424 -2.244284 19 1 0 1.493743 -1.316967 -2.147676 20 1 0 -0.566882 -1.682366 -2.221777 21 1 0 -1.467832 -0.179756 -2.155704 22 1 0 -2.808400 -2.122883 -1.207119 23 1 0 -2.808395 -2.122864 1.207163 24 1 0 -0.566864 -1.682340 2.221796 25 1 0 -1.467817 -0.179733 2.155720 26 1 0 0.735135 2.811671 -0.884744 27 1 0 0.735283 2.811547 0.884845 28 1 0 1.944751 1.861990 -0.000117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0141554 0.6800075 0.5921081 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6721967425 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. SCF Done: E(RB3LYP) = -926.309441609 A.U. after 8 cycles Convg = 0.8542D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004213 -0.000036237 0.000013943 2 6 0.000010765 -0.000013124 -0.000017197 3 6 0.000011935 -0.000003455 -0.000020554 4 6 0.000014108 0.000034040 -0.000011520 5 6 0.000082291 0.000025680 0.000039112 6 6 0.000075959 -0.000015895 0.000053274 7 6 0.000022853 0.000018729 -0.000058217 8 6 -0.000020343 0.000006278 0.000034779 9 6 -0.000018283 0.000022225 0.000029159 10 6 0.000012094 -0.000056002 -0.000031047 11 6 -0.000383037 0.000056282 0.000001068 12 6 0.000128856 -0.000009172 0.000025710 13 17 0.000126813 -0.000022562 -0.000012804 14 1 -0.000020132 -0.000017199 -0.000032115 15 1 -0.000000171 0.000019610 -0.000012921 16 1 0.000007959 0.000008032 0.000019332 17 1 0.000007576 0.000004027 0.000020630 18 1 -0.000006137 -0.000022488 0.000002073 19 1 -0.000017967 -0.000002216 -0.000037253 20 1 -0.000025242 -0.000008512 -0.000001260 21 1 0.000006377 -0.000015945 0.000019540 22 1 0.000006958 -0.000006025 -0.000000515 23 1 0.000008151 0.000002390 -0.000003664 24 1 -0.000022225 0.000011824 -0.000008533 25 1 0.000012148 0.000022500 0.000005848 26 1 -0.000004586 -0.000002215 -0.000010170 27 1 -0.000004393 -0.000004239 -0.000009353 28 1 -0.000016540 0.000003669 0.000002654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383037 RMS 0.000051972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128867 RMS 0.000018121 Search for a local minimum. Step number 10 out of a maximum of 168 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 6 7 8 9 10 DE= -4.20D-06 DEPred=-2.49D-06 R= 1.69D+00 SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.2158D+00 2.0030D-01 Trust test= 1.69D+00 RLast= 6.68D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00290 0.00840 0.00891 0.01060 Eigenvalues --- 0.01484 0.01525 0.01690 0.01733 0.01898 Eigenvalues --- 0.01943 0.02744 0.03044 0.03277 0.03359 Eigenvalues --- 0.03972 0.04156 0.04386 0.05528 0.05724 Eigenvalues --- 0.05747 0.05840 0.05885 0.05972 0.08021 Eigenvalues --- 0.09264 0.09989 0.10007 0.10012 0.10246 Eigenvalues --- 0.10465 0.10540 0.10723 0.11450 0.12371 Eigenvalues --- 0.15593 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16130 0.16521 0.18281 0.18437 0.19001 Eigenvalues --- 0.20513 0.21611 0.21990 0.21994 0.23509 Eigenvalues --- 0.24998 0.29175 0.29252 0.29724 0.30291 Eigenvalues --- 0.31647 0.32060 0.32077 0.32191 0.32191 Eigenvalues --- 0.32267 0.32296 0.32325 0.32358 0.32365 Eigenvalues --- 0.32490 0.32724 0.32986 0.33712 0.33732 Eigenvalues --- 0.34614 0.34696 0.34721 0.34745 0.35151 Eigenvalues --- 0.37202 0.55761 0.56051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.87654317D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87547 -1.35283 0.36729 0.25819 -0.14813 Iteration 1 RMS(Cart)= 0.00280521 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84909 -0.00002 -0.00007 0.00000 -0.00007 2.84902 R2 2.90605 -0.00003 -0.00018 0.00003 -0.00015 2.90590 R3 2.07829 0.00003 0.00010 0.00005 0.00015 2.07844 R4 2.08352 0.00001 0.00000 -0.00004 -0.00004 2.08348 R5 2.52872 -0.00001 0.00006 -0.00005 0.00000 2.52872 R6 2.05718 0.00000 0.00001 -0.00001 0.00000 2.05719 R7 2.84909 -0.00002 -0.00007 0.00000 -0.00007 2.84902 R8 2.05718 0.00000 0.00001 -0.00001 0.00000 2.05719 R9 2.90605 -0.00003 -0.00018 0.00003 -0.00015 2.90590 R10 2.08352 0.00001 0.00000 -0.00004 -0.00004 2.08348 R11 2.07829 0.00003 0.00010 0.00005 0.00015 2.07844 R12 2.93800 -0.00005 0.00012 -0.00020 -0.00008 2.93793 R13 2.90156 0.00001 0.00033 -0.00013 0.00020 2.90176 R14 2.88069 -0.00004 -0.00058 0.00023 -0.00035 2.88034 R15 2.90156 0.00001 0.00032 -0.00013 0.00020 2.90176 R16 2.88069 -0.00004 -0.00058 0.00022 -0.00035 2.88034 R17 2.84554 -0.00004 -0.00032 0.00013 -0.00019 2.84535 R18 2.07767 0.00003 0.00004 0.00001 0.00005 2.07772 R19 2.08104 0.00002 0.00003 0.00002 0.00005 2.08109 R20 2.52364 -0.00001 0.00004 0.00000 0.00004 2.52368 R21 2.05669 0.00001 0.00000 0.00002 0.00002 2.05671 R22 2.84554 -0.00004 -0.00032 0.00013 -0.00019 2.84535 R23 2.05669 0.00001 0.00000 0.00002 0.00002 2.05671 R24 2.07767 0.00003 0.00004 0.00001 0.00005 2.07772 R25 2.08104 0.00002 0.00003 0.00002 0.00005 2.08109 R26 2.85796 0.00000 0.00049 -0.00018 0.00031 2.85827 R27 3.58755 0.00013 0.00034 0.00036 0.00070 3.58825 R28 2.06909 -0.00001 -0.00002 -0.00002 -0.00004 2.06905 R29 2.06909 -0.00001 -0.00003 -0.00002 -0.00004 2.06905 R30 2.06410 0.00002 -0.00010 0.00002 -0.00007 2.06402 A1 2.02556 -0.00001 -0.00011 0.00019 0.00007 2.02563 A2 1.88065 0.00000 -0.00004 -0.00008 -0.00012 1.88053 A3 1.91253 0.00001 0.00021 0.00000 0.00020 1.91274 A4 1.88869 0.00000 -0.00034 -0.00009 -0.00044 1.88826 A5 1.91296 0.00000 0.00013 -0.00002 0.00011 1.91307 A6 1.83328 0.00000 0.00017 -0.00001 0.00016 1.83344 A7 2.17675 0.00000 0.00000 -0.00013 -0.00013 2.17662 A8 2.01914 0.00000 0.00013 0.00002 0.00015 2.01929 A9 2.08723 0.00000 -0.00013 0.00010 -0.00003 2.08721 A10 2.17675 0.00000 0.00000 -0.00013 -0.00013 2.17662 A11 2.08723 0.00000 -0.00013 0.00010 -0.00003 2.08721 A12 2.01914 0.00000 0.00013 0.00002 0.00015 2.01929 A13 2.02556 -0.00001 -0.00011 0.00019 0.00007 2.02563 A14 1.91254 0.00001 0.00021 0.00000 0.00020 1.91274 A15 1.88065 0.00000 -0.00004 -0.00008 -0.00012 1.88053 A16 1.91296 0.00000 0.00013 -0.00002 0.00011 1.91307 A17 1.88869 0.00000 -0.00034 -0.00009 -0.00043 1.88826 A18 1.83328 0.00000 0.00017 -0.00001 0.00016 1.83344 A19 2.08055 0.00001 0.00001 -0.00010 -0.00009 2.08046 A20 1.97184 -0.00001 -0.00021 -0.00007 -0.00028 1.97156 A21 2.04085 0.00000 0.00074 0.00005 0.00079 2.04164 A22 2.07938 0.00000 -0.00011 0.00008 -0.00003 2.07935 A23 2.08296 0.00002 -0.00018 0.00003 -0.00015 2.08281 A24 2.08055 0.00001 0.00001 -0.00010 -0.00009 2.08046 A25 1.97184 -0.00001 -0.00021 -0.00007 -0.00027 1.97156 A26 2.04084 0.00000 0.00074 0.00005 0.00079 2.04163 A27 2.07938 0.00000 -0.00011 0.00009 -0.00002 2.07936 A28 2.08297 0.00002 -0.00018 0.00002 -0.00015 2.08282 A29 2.02532 0.00001 -0.00006 -0.00007 -0.00013 2.02519 A30 1.88976 -0.00001 0.00021 -0.00022 -0.00002 1.88974 A31 1.90429 -0.00001 -0.00024 0.00016 -0.00008 1.90421 A32 1.88739 0.00000 0.00019 0.00000 0.00019 1.88758 A33 1.90487 0.00001 -0.00001 0.00010 0.00009 1.90496 A34 1.84357 0.00000 -0.00008 0.00003 -0.00004 1.84353 A35 2.17650 0.00000 0.00004 -0.00001 0.00003 2.17653 A36 2.01729 0.00000 0.00009 0.00000 0.00009 2.01738 A37 2.08935 0.00000 -0.00014 0.00001 -0.00013 2.08923 A38 2.17650 0.00000 0.00004 -0.00001 0.00003 2.17653 A39 2.08935 0.00000 -0.00014 0.00001 -0.00012 2.08923 A40 2.01729 0.00000 0.00009 0.00000 0.00009 2.01738 A41 2.02532 0.00001 -0.00006 -0.00007 -0.00013 2.02519 A42 1.88976 -0.00001 0.00021 -0.00023 -0.00002 1.88974 A43 1.90429 -0.00001 -0.00024 0.00016 -0.00008 1.90422 A44 1.88739 0.00000 0.00019 0.00000 0.00018 1.88758 A45 1.90487 0.00001 -0.00001 0.00011 0.00009 1.90496 A46 1.84357 0.00000 -0.00008 0.00003 -0.00004 1.84353 A47 2.17084 0.00005 0.00046 0.00036 0.00082 2.17166 A48 2.04519 -0.00001 -0.00007 -0.00021 -0.00027 2.04491 A49 2.17083 0.00005 0.00046 0.00036 0.00082 2.17165 A50 2.04519 -0.00001 -0.00006 -0.00022 -0.00028 2.04491 A51 1.86568 -0.00005 -0.00063 -0.00012 -0.00076 1.86492 A52 1.92771 -0.00001 -0.00025 0.00002 -0.00023 1.92748 A53 1.92771 -0.00001 -0.00025 0.00002 -0.00023 1.92748 A54 1.94050 0.00000 -0.00020 0.00010 -0.00010 1.94041 A55 1.88182 0.00001 0.00013 -0.00002 0.00011 1.88193 A56 1.89226 0.00000 0.00030 -0.00006 0.00024 1.89250 A57 1.89226 0.00000 0.00030 -0.00006 0.00024 1.89250 D1 -0.02749 -0.00001 -0.00418 -0.00165 -0.00583 -0.03332 D2 3.12596 -0.00001 -0.00411 -0.00149 -0.00560 3.12036 D3 2.09235 -0.00002 -0.00473 -0.00170 -0.00643 2.08592 D4 -1.03739 -0.00002 -0.00466 -0.00155 -0.00621 -1.04359 D5 -2.20518 -0.00001 -0.00445 -0.00176 -0.00620 -2.21139 D6 0.94826 -0.00001 -0.00437 -0.00160 -0.00598 0.94229 D7 0.02588 0.00001 0.00393 0.00155 0.00549 0.03137 D8 2.59949 0.00000 0.00337 0.00145 0.00482 2.60431 D9 -1.16452 0.00001 0.00381 0.00146 0.00527 -1.15925 D10 -2.08967 0.00002 0.00433 0.00160 0.00593 -2.08375 D11 0.48394 0.00000 0.00377 0.00149 0.00526 0.48919 D12 3.00311 0.00001 0.00420 0.00150 0.00571 3.00882 D13 2.20336 0.00001 0.00424 0.00167 0.00591 2.20927 D14 -1.50622 0.00000 0.00368 0.00157 0.00524 -1.50097 D15 1.01296 0.00001 0.00412 0.00158 0.00570 1.01865 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12931 0.00000 0.00008 0.00016 0.00024 -3.12907 D18 3.12931 0.00000 -0.00008 -0.00016 -0.00024 3.12907 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.02749 0.00001 0.00418 0.00165 0.00583 0.03332 D21 2.20519 0.00001 0.00445 0.00176 0.00621 2.21140 D22 -2.09234 0.00002 0.00473 0.00170 0.00643 -2.08591 D23 -3.12595 0.00001 0.00411 0.00149 0.00560 -3.12035 D24 -0.94825 0.00001 0.00437 0.00160 0.00597 -0.94228 D25 1.03739 0.00002 0.00466 0.00155 0.00620 1.04360 D26 -0.02590 -0.00001 -0.00394 -0.00155 -0.00549 -0.03139 D27 -2.59950 0.00000 -0.00338 -0.00144 -0.00482 -2.60432 D28 1.16451 -0.00001 -0.00381 -0.00146 -0.00527 1.15923 D29 -2.20337 -0.00001 -0.00424 -0.00167 -0.00592 -2.20929 D30 1.50620 0.00000 -0.00368 -0.00156 -0.00524 1.50096 D31 -1.01297 -0.00001 -0.00411 -0.00158 -0.00570 -1.01867 D32 2.08966 -0.00002 -0.00433 -0.00160 -0.00593 2.08373 D33 -0.48395 0.00000 -0.00377 -0.00148 -0.00525 -0.48920 D34 -3.00313 -0.00001 -0.00420 -0.00151 -0.00571 -3.00884 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.53870 0.00001 0.00063 0.00017 0.00079 -2.53791 D37 2.53872 -0.00001 -0.00062 -0.00018 -0.00080 2.53793 D38 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D39 2.50954 0.00000 -0.00258 -0.00009 -0.00267 2.50687 D40 0.38450 0.00000 -0.00295 0.00014 -0.00281 0.38170 D41 -1.61387 0.00000 -0.00284 0.00013 -0.00271 -1.61658 D42 -0.06449 0.00000 -0.00206 0.00009 -0.00197 -0.06645 D43 -2.18952 0.00000 -0.00242 0.00031 -0.00211 -2.19163 D44 2.09529 0.00001 -0.00232 0.00031 -0.00201 2.09328 D45 -1.27092 0.00000 -0.00177 -0.00006 -0.00183 -1.27275 D46 2.88723 0.00000 -0.00214 0.00017 -0.00197 2.88526 D47 0.88886 0.00000 -0.00203 0.00016 -0.00187 0.88698 D48 0.07592 0.00003 0.00096 0.00037 0.00133 0.07725 D49 2.49056 0.00000 0.00031 0.00035 0.00066 2.49122 D50 -2.40233 0.00004 0.00047 0.00038 0.00085 -2.40148 D51 0.01231 0.00000 -0.00017 0.00036 0.00019 0.01250 D52 -2.50955 0.00000 0.00257 0.00009 0.00267 -2.50689 D53 -0.38452 0.00000 0.00294 -0.00013 0.00280 -0.38172 D54 1.61385 0.00000 0.00283 -0.00013 0.00270 1.61656 D55 0.06447 0.00000 0.00205 -0.00008 0.00197 0.06644 D56 2.18950 0.00000 0.00242 -0.00031 0.00211 2.19162 D57 -2.09531 -0.00001 0.00231 -0.00030 0.00201 -2.09330 D58 1.27091 0.00000 0.00177 0.00007 0.00184 1.27274 D59 -2.88725 0.00000 0.00213 -0.00016 0.00197 -2.88527 D60 -0.88887 0.00000 0.00203 -0.00015 0.00187 -0.88700 D61 -0.07594 -0.00003 -0.00095 -0.00037 -0.00132 -0.07726 D62 -2.49055 0.00001 -0.00032 -0.00034 -0.00066 -2.49121 D63 2.40231 -0.00004 -0.00046 -0.00039 -0.00085 2.40146 D64 -0.01230 0.00000 0.00017 -0.00035 -0.00019 -0.01249 D65 0.06852 0.00000 0.00219 -0.00010 0.00210 0.07061 D66 -3.08379 0.00000 0.00194 -0.00011 0.00183 -3.08196 D67 2.19481 -0.00001 0.00257 -0.00044 0.00213 2.19694 D68 -0.95750 -0.00001 0.00231 -0.00045 0.00187 -0.95564 D69 -2.09096 0.00000 0.00257 -0.00035 0.00223 -2.08873 D70 1.03991 0.00000 0.00232 -0.00036 0.00196 1.04188 D71 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 D72 3.13046 0.00000 -0.00027 -0.00001 -0.00028 3.13019 D73 -3.13047 0.00000 0.00026 0.00001 0.00027 -3.13020 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.06851 0.00000 -0.00218 0.00009 -0.00210 -0.07060 D76 -2.19479 0.00001 -0.00256 0.00044 -0.00213 -2.19692 D77 2.09097 0.00000 -0.00257 0.00034 -0.00222 2.08875 D78 3.08380 0.00000 -0.00193 0.00010 -0.00183 3.08197 D79 0.95751 0.00001 -0.00231 0.00045 -0.00186 0.95565 D80 -1.03991 0.00000 -0.00231 0.00035 -0.00196 -1.04187 D81 1.43558 -0.00003 -0.00040 -0.00010 -0.00049 1.43508 D82 -2.76743 -0.00003 -0.00055 -0.00011 -0.00065 -2.76809 D83 -0.66593 -0.00003 -0.00047 -0.00010 -0.00057 -0.66650 D84 2.76768 0.00002 0.00048 0.00006 0.00054 2.76822 D85 -1.43534 0.00003 0.00033 0.00005 0.00038 -1.43496 D86 0.66617 0.00003 0.00040 0.00006 0.00046 0.66663 D87 -1.03998 0.00000 0.00005 -0.00003 0.00002 -1.03995 D88 1.04020 0.00000 -0.00010 -0.00003 -0.00014 1.04006 D89 -3.14148 0.00000 -0.00003 -0.00003 -0.00006 -3.14154 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012932 0.001800 NO RMS Displacement 0.002805 0.001200 NO Predicted change in Energy=-5.663555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881430 1.712749 0.004893 2 6 0 -2.028604 1.270760 0.877590 3 6 0 -2.208638 0.022610 1.325176 4 6 0 -1.292472 -1.136946 1.026793 5 6 0 -0.050060 -0.815641 0.179559 6 6 0 0.159105 0.634486 -0.340464 7 6 0 0.401028 -1.995436 -0.693653 8 6 0 0.943177 -1.642066 -2.053184 9 6 0 1.122850 -0.396407 -2.499882 10 6 0 0.811369 0.849494 -1.713859 11 6 0 1.000268 0.091985 0.809035 12 6 0 0.942904 0.609519 2.229112 13 17 0 2.820582 -0.302850 0.440147 14 1 0 -1.303890 2.095912 -0.935540 15 1 0 -0.378107 2.578413 0.466271 16 1 0 -2.750636 2.043618 1.135363 17 1 0 -3.075307 -0.207270 1.942531 18 1 0 -0.983119 -1.616013 1.970389 19 1 0 -1.880447 -1.901277 0.497845 20 1 0 -0.456266 -2.669907 -0.831503 21 1 0 1.154832 -2.582028 -0.145497 22 1 0 1.206580 -2.485917 -2.688062 23 1 0 1.531367 -0.234189 -3.495540 24 1 0 0.141971 1.477762 -2.318881 25 1 0 1.734436 1.436456 -1.586548 26 1 0 1.323687 -0.143965 2.926287 27 1 0 1.561664 1.506653 2.334349 28 1 0 -0.080543 0.860197 2.516672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507635 0.000000 3 C 2.522142 1.338142 0.000000 4 C 3.055159 2.522141 1.507634 0.000000 5 C 2.667291 2.958877 2.583518 1.537736 0.000000 6 C 1.537737 2.583518 2.958877 2.667291 1.554684 7 C 3.985386 4.363479 3.867627 2.562203 1.535544 8 C 4.338163 5.089742 4.911049 3.839210 2.579659 9 C 3.839215 4.911051 5.089740 4.338159 2.954806 10 C 2.562204 3.867624 4.363475 3.985382 2.664538 11 C 2.610423 3.250888 3.250891 2.610431 1.524209 12 C 3.080983 3.330722 3.330732 3.081009 2.686582 13 Cl 4.237568 5.116855 5.116859 4.237580 2.927703 14 H 1.099864 2.119794 3.198123 3.781832 3.360458 15 H 1.102533 2.145526 3.258940 3.867059 3.421903 16 H 2.209382 1.088617 2.101015 3.500573 4.047473 17 H 3.500573 2.101014 1.088617 2.209383 3.553914 18 H 3.867063 3.258943 2.145526 1.102533 2.172158 19 H 3.781828 3.198120 2.119794 1.099864 2.151797 20 H 4.481964 4.574068 3.869331 2.549995 2.150710 21 H 4.755427 5.101465 4.501105 3.074382 2.162764 22 H 5.407457 6.106792 5.836309 4.676017 3.548551 23 H 4.676023 5.836311 6.106790 5.407452 4.042938 24 H 2.549999 3.869324 4.574055 4.481949 3.396877 25 H 3.074374 4.501100 5.101464 4.755431 3.372758 26 H 4.104202 4.175699 3.881832 3.382067 3.143699 27 H 3.381944 3.881728 4.175642 4.104195 3.554409 28 H 2.770794 2.578778 2.578760 2.770757 2.876015 6 7 8 9 10 6 C 0.000000 7 C 2.664538 0.000000 8 C 2.954805 1.505696 0.000000 9 C 2.579658 2.518012 1.335473 0.000000 10 C 1.535543 3.050054 2.518012 1.505696 0.000000 11 C 1.524208 2.640925 3.347012 3.347011 2.640927 12 C 2.686574 3.952464 4.838150 4.838145 3.952456 13 Cl 2.927698 3.163004 3.396299 3.396295 3.163001 14 H 2.151798 4.438962 4.502324 3.814169 2.575589 15 H 2.172158 4.782528 5.089783 4.460997 3.026051 16 H 3.553914 5.439875 6.115174 5.845735 4.715069 17 H 4.047473 4.715072 5.845733 6.115172 5.439870 18 H 3.421910 3.026045 4.460991 5.089781 4.782531 19 H 3.360450 2.575589 3.814157 4.502310 4.438947 20 H 3.396884 1.099484 2.123065 3.232012 3.843389 21 H 3.372751 1.101265 2.137193 3.212645 3.788544 22 H 4.042937 2.206163 1.088364 2.099637 3.497174 23 H 3.548550 3.497174 2.099637 1.088364 2.206163 24 H 2.150707 3.843382 3.232005 2.123063 1.099485 25 H 2.162765 3.788552 3.212653 2.137196 1.101266 26 H 3.554420 4.169318 5.213850 5.435750 4.772880 27 H 3.143640 4.772893 5.435753 5.213827 4.169267 28 H 2.876039 4.323510 5.309700 5.309711 4.323542 11 12 13 14 15 11 C 0.000000 12 C 1.512531 0.000000 13 Cl 1.898820 2.749270 0.000000 14 H 3.516875 4.156016 4.965667 0.000000 15 H 2.863517 2.954525 4.305110 1.747843 0.000000 16 H 4.240830 4.110373 6.085040 2.526747 2.522417 17 H 4.240835 4.110388 6.085047 4.089726 4.149008 18 H 2.863534 2.954572 4.305134 4.725009 4.496846 19 H 3.516880 4.156042 4.965679 4.285386 4.725002 20 H 3.527166 4.698901 4.237663 4.841728 5.406958 21 H 2.843477 3.983673 2.883115 5.343464 5.417962 22 H 4.349463 5.816343 4.142038 5.510622 6.173207 23 H 4.349462 5.816336 4.142031 4.474557 5.220419 24 H 3.527167 4.698891 4.237662 2.094339 3.039570 25 H 2.843487 3.983667 2.883122 3.176495 3.159267 26 H 2.154769 1.094892 2.906343 5.180243 4.044641 27 H 2.154771 1.094893 2.906403 4.387573 2.898464 28 H 2.162019 1.092233 3.752487 3.865403 2.691645 16 17 18 19 20 16 H 0.000000 17 H 2.413178 0.000000 18 H 4.149010 2.522416 0.000000 19 H 4.089725 2.526750 1.747844 0.000000 20 H 5.599108 4.540839 3.039550 2.094338 0.000000 21 H 6.187882 5.281422 3.159272 3.176513 1.753272 22 H 7.127049 6.705907 5.220411 4.474545 2.499145 23 H 6.705909 7.127046 6.173205 5.510606 4.120740 24 H 4.540833 5.599093 5.406950 4.841696 4.446723 25 H 5.281413 6.187880 5.417977 5.343457 4.715028 26 H 4.959137 4.508096 2.898624 4.387704 4.865141 27 H 4.507974 4.959088 4.044680 5.180237 5.615899 28 H 3.230773 3.230749 2.691596 3.865366 4.879865 21 22 23 24 25 21 H 0.000000 22 H 2.544907 0.000000 23 H 4.108151 2.414080 0.000000 24 H 4.715016 4.120733 2.499145 0.000000 25 H 4.308222 4.108159 2.544905 1.753273 0.000000 26 H 3.925369 6.084354 6.425818 5.615892 4.799179 27 H 4.799215 6.425832 6.084329 4.865070 3.925329 28 H 4.523518 6.320002 6.320018 4.879905 4.523564 26 27 28 26 H 0.000000 27 H 1.769623 0.000000 28 H 1.774257 1.774257 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531268 -0.412900 1.527583 2 6 0 2.768200 -0.489879 0.669076 3 6 0 2.768200 -0.489903 -0.669066 4 6 0 1.531268 -0.412957 -1.527576 5 6 0 0.195202 -0.283700 -0.777341 6 6 0 0.195201 -0.283678 0.777343 7 6 0 -0.977140 -0.935231 -1.525017 8 6 0 -2.012600 -1.613449 -0.667717 9 6 0 -2.012600 -1.613430 0.667756 10 6 0 -0.977136 -0.935193 1.525037 11 6 0 -0.039322 1.006253 -0.000016 12 6 0 0.904419 2.188244 -0.000019 13 17 0 -1.802929 1.709963 -0.000019 14 1 0 1.492899 -1.323856 2.142716 15 1 0 1.632493 0.415195 2.248409 16 1 0 3.712221 -0.560482 1.206596 17 1 0 3.712221 -0.560528 -1.206582 18 1 0 1.632496 0.415107 -2.248438 19 1 0 1.492895 -1.323939 -2.142669 20 1 0 -0.569350 -1.680152 -2.223347 21 1 0 -1.469342 -0.177094 -2.154105 22 1 0 -2.809264 -2.122390 -1.207013 23 1 0 -2.809265 -2.122354 1.207067 24 1 0 -0.569341 -1.680105 2.223376 25 1 0 -1.469333 -0.177047 2.154117 26 1 0 0.737054 2.811085 -0.884805 27 1 0 0.737128 2.811032 0.884818 28 1 0 1.946513 1.861114 -0.000072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0140206 0.6801129 0.5921144 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6762605636 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. SCF Done: E(RB3LYP) = -926.309443156 A.U. after 8 cycles Convg = 0.4248D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006010 -0.000031070 0.000025583 2 6 -0.000015689 -0.000004898 -0.000002037 3 6 -0.000014367 0.000006637 -0.000006036 4 6 0.000004398 0.000040381 0.000000226 5 6 0.000065718 -0.000046748 -0.000081098 6 6 0.000067378 -0.000032307 -0.000085352 7 6 -0.000011918 0.000006150 0.000028848 8 6 0.000006407 0.000015343 -0.000013628 9 6 0.000000930 -0.000021310 -0.000000361 10 6 -0.000010693 0.000016440 0.000024599 11 6 -0.000244581 0.000111075 0.000209333 12 6 0.000091866 -0.000042370 -0.000080428 13 17 0.000093564 -0.000028215 -0.000040546 14 1 -0.000008047 -0.000004585 -0.000002968 15 1 0.000004675 0.000016370 -0.000009102 16 1 0.000007828 0.000007713 0.000005048 17 1 0.000006121 -0.000004679 0.000009468 18 1 -0.000000353 -0.000018961 0.000003596 19 1 -0.000006821 0.000003622 -0.000005813 20 1 -0.000004989 0.000001084 -0.000006420 21 1 -0.000001875 -0.000008196 -0.000001139 22 1 0.000001221 -0.000005987 0.000006390 23 1 0.000003178 0.000008058 0.000001260 24 1 -0.000005520 -0.000003419 -0.000004758 25 1 0.000000120 0.000005617 -0.000006073 26 1 -0.000009464 0.000001278 0.000006707 27 1 -0.000008708 0.000005174 0.000005132 28 1 -0.000004368 0.000007803 0.000019568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244581 RMS 0.000046162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103582 RMS 0.000014885 Search for a local minimum. Step number 11 out of a maximum of 168 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 6 7 8 9 10 11 DE= -1.55D-06 DEPred=-5.66D-07 R= 2.73D+00 SS= 1.41D+00 RLast= 3.37D-02 DXNew= 1.2158D+00 1.0113D-01 Trust test= 2.73D+00 RLast= 3.37D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00181 0.00840 0.00891 0.01060 Eigenvalues --- 0.01485 0.01529 0.01691 0.01733 0.01898 Eigenvalues --- 0.01943 0.02745 0.03044 0.03254 0.03360 Eigenvalues --- 0.03968 0.04157 0.04414 0.05563 0.05725 Eigenvalues --- 0.05748 0.05842 0.05868 0.05988 0.06787 Eigenvalues --- 0.09263 0.09987 0.10006 0.10036 0.10276 Eigenvalues --- 0.10463 0.10495 0.10744 0.11451 0.12712 Eigenvalues --- 0.15704 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16142 0.16665 0.17716 0.18277 0.18994 Eigenvalues --- 0.20515 0.21604 0.21989 0.21995 0.23592 Eigenvalues --- 0.24870 0.29173 0.29251 0.29989 0.30335 Eigenvalues --- 0.31688 0.32059 0.32076 0.32120 0.32191 Eigenvalues --- 0.32191 0.32297 0.32325 0.32342 0.32358 Eigenvalues --- 0.32523 0.32631 0.33548 0.33728 0.33761 Eigenvalues --- 0.34636 0.34696 0.34710 0.34744 0.34895 Eigenvalues --- 0.36940 0.55770 0.56011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.11873748D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22324 -1.63625 0.36664 0.14626 -0.09989 Iteration 1 RMS(Cart)= 0.00199667 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84902 0.00001 -0.00004 0.00003 -0.00001 2.84901 R2 2.90590 0.00000 -0.00004 0.00003 -0.00001 2.90589 R3 2.07844 0.00000 0.00009 -0.00001 0.00008 2.07853 R4 2.08348 0.00001 0.00002 0.00000 0.00002 2.08350 R5 2.52872 0.00000 -0.00005 0.00004 -0.00001 2.52872 R6 2.05719 0.00000 0.00000 -0.00001 0.00000 2.05718 R7 2.84902 0.00001 -0.00004 0.00003 -0.00001 2.84901 R8 2.05719 0.00000 0.00000 -0.00001 0.00000 2.05718 R9 2.90590 0.00000 -0.00004 0.00003 -0.00001 2.90589 R10 2.08348 0.00001 0.00002 0.00000 0.00002 2.08350 R11 2.07844 0.00000 0.00009 -0.00001 0.00008 2.07853 R12 2.93793 -0.00002 0.00002 -0.00014 -0.00013 2.93780 R13 2.90176 -0.00001 0.00002 -0.00005 -0.00003 2.90173 R14 2.88034 0.00002 -0.00019 0.00015 -0.00003 2.88030 R15 2.90176 -0.00001 0.00002 -0.00004 -0.00003 2.90173 R16 2.88034 0.00002 -0.00019 0.00016 -0.00003 2.88031 R17 2.84535 0.00000 -0.00009 0.00009 0.00000 2.84535 R18 2.07772 0.00000 0.00004 -0.00001 0.00004 2.07776 R19 2.08109 0.00000 0.00006 -0.00007 -0.00001 2.08108 R20 2.52368 -0.00002 0.00001 0.00000 0.00001 2.52369 R21 2.05671 0.00000 0.00002 -0.00002 0.00000 2.05671 R22 2.84535 0.00000 -0.00009 0.00009 0.00000 2.84535 R23 2.05671 0.00000 0.00002 -0.00002 0.00000 2.05671 R24 2.07772 0.00000 0.00004 -0.00001 0.00004 2.07776 R25 2.08109 0.00000 0.00006 -0.00007 -0.00001 2.08108 R26 2.85827 -0.00006 -0.00007 -0.00012 -0.00020 2.85807 R27 3.58825 0.00010 0.00138 -0.00008 0.00130 3.58955 R28 2.06905 0.00000 -0.00005 0.00003 -0.00002 2.06903 R29 2.06905 0.00000 -0.00005 0.00003 -0.00002 2.06903 R30 2.06402 0.00001 0.00004 -0.00003 0.00000 2.06403 A1 2.02563 0.00001 0.00017 0.00004 0.00021 2.02584 A2 1.88053 -0.00001 -0.00011 -0.00004 -0.00015 1.88039 A3 1.91274 0.00000 0.00008 0.00011 0.00019 1.91293 A4 1.88826 0.00000 -0.00015 -0.00011 -0.00026 1.88800 A5 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A6 1.83344 0.00000 0.00000 -0.00002 -0.00002 1.83342 A7 2.17662 -0.00001 -0.00014 -0.00005 -0.00019 2.17644 A8 2.01929 0.00000 0.00010 -0.00004 0.00006 2.01935 A9 2.08721 0.00001 0.00004 0.00009 0.00013 2.08733 A10 2.17662 -0.00001 -0.00014 -0.00005 -0.00019 2.17644 A11 2.08721 0.00001 0.00004 0.00009 0.00013 2.08733 A12 2.01929 0.00000 0.00010 -0.00004 0.00006 2.01935 A13 2.02563 0.00001 0.00017 0.00004 0.00021 2.02584 A14 1.91274 0.00000 0.00008 0.00011 0.00019 1.91293 A15 1.88053 -0.00001 -0.00011 -0.00004 -0.00015 1.88039 A16 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A17 1.88826 0.00000 -0.00015 -0.00011 -0.00026 1.88800 A18 1.83344 0.00000 0.00000 -0.00002 -0.00002 1.83342 A19 2.08046 0.00000 -0.00014 -0.00001 -0.00015 2.08032 A20 1.97156 0.00000 -0.00011 -0.00002 -0.00012 1.97144 A21 2.04164 -0.00004 0.00024 -0.00012 0.00012 2.04176 A22 2.07935 0.00000 0.00002 0.00005 0.00006 2.07942 A23 2.08281 0.00003 0.00011 0.00006 0.00016 2.08297 A24 2.08046 0.00000 -0.00014 -0.00001 -0.00015 2.08031 A25 1.97156 0.00000 -0.00011 -0.00002 -0.00012 1.97144 A26 2.04163 -0.00003 0.00024 -0.00012 0.00012 2.04175 A27 2.07936 0.00000 0.00002 0.00005 0.00006 2.07942 A28 2.08282 0.00003 0.00010 0.00007 0.00016 2.08298 A29 2.02519 0.00001 -0.00007 -0.00001 -0.00010 2.02509 A30 1.88974 0.00000 -0.00016 0.00014 -0.00001 1.88973 A31 1.90421 0.00000 -0.00001 0.00007 0.00007 1.90429 A32 1.88758 -0.00001 0.00009 -0.00010 0.00000 1.88758 A33 1.90496 0.00000 0.00016 -0.00011 0.00005 1.90501 A34 1.84353 0.00000 -0.00002 0.00002 -0.00001 1.84353 A35 2.17653 -0.00001 0.00005 0.00000 0.00003 2.17656 A36 2.01738 -0.00001 -0.00003 -0.00002 -0.00004 2.01734 A37 2.08923 0.00001 -0.00002 0.00002 0.00001 2.08924 A38 2.17653 -0.00001 0.00005 0.00000 0.00003 2.17656 A39 2.08923 0.00001 -0.00002 0.00002 0.00001 2.08924 A40 2.01738 0.00000 -0.00003 -0.00002 -0.00004 2.01734 A41 2.02519 0.00001 -0.00007 -0.00001 -0.00010 2.02509 A42 1.88974 0.00000 -0.00016 0.00015 -0.00001 1.88974 A43 1.90422 0.00000 0.00000 0.00007 0.00007 1.90429 A44 1.88758 -0.00001 0.00009 -0.00010 0.00000 1.88758 A45 1.90496 0.00000 0.00016 -0.00012 0.00005 1.90501 A46 1.84353 0.00000 -0.00002 0.00002 -0.00001 1.84353 A47 2.17166 0.00005 0.00112 0.00002 0.00114 2.17280 A48 2.04491 -0.00003 -0.00055 -0.00008 -0.00063 2.04428 A49 2.17165 0.00005 0.00112 0.00003 0.00115 2.17280 A50 2.04491 -0.00003 -0.00055 -0.00007 -0.00062 2.04429 A51 1.86492 -0.00002 -0.00079 0.00012 -0.00067 1.86425 A52 1.92748 0.00001 -0.00012 0.00009 -0.00003 1.92745 A53 1.92748 0.00001 -0.00011 0.00008 -0.00003 1.92745 A54 1.94041 0.00002 0.00012 0.00001 0.00013 1.94054 A55 1.88193 0.00000 0.00017 -0.00009 0.00007 1.88200 A56 1.89250 -0.00002 -0.00003 -0.00005 -0.00007 1.89243 A57 1.89250 -0.00002 -0.00002 -0.00005 -0.00007 1.89243 D1 -0.03332 0.00000 -0.00362 -0.00047 -0.00409 -0.03740 D2 3.12036 -0.00001 -0.00348 -0.00053 -0.00401 3.11635 D3 2.08592 0.00000 -0.00379 -0.00061 -0.00440 2.08152 D4 -1.04359 0.00000 -0.00365 -0.00067 -0.00432 -1.04792 D5 -2.21139 0.00000 -0.00381 -0.00059 -0.00441 -2.21579 D6 0.94229 -0.00001 -0.00368 -0.00065 -0.00433 0.93796 D7 0.03137 0.00000 0.00341 0.00045 0.00386 0.03523 D8 2.60431 0.00000 0.00303 0.00050 0.00353 2.60784 D9 -1.15925 0.00001 0.00341 0.00043 0.00383 -1.15541 D10 -2.08375 0.00000 0.00355 0.00055 0.00411 -2.07964 D11 0.48919 0.00000 0.00318 0.00061 0.00378 0.49297 D12 3.00882 0.00001 0.00355 0.00053 0.00409 3.01291 D13 2.20927 0.00001 0.00364 0.00063 0.00427 2.21354 D14 -1.50097 0.00000 0.00326 0.00068 0.00395 -1.49703 D15 1.01865 0.00001 0.00364 0.00061 0.00425 1.02290 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12907 0.00000 0.00014 -0.00006 0.00008 -3.12899 D18 3.12907 0.00000 -0.00014 0.00006 -0.00008 3.12899 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.03332 0.00000 0.00362 0.00047 0.00409 0.03741 D21 2.21140 0.00000 0.00381 0.00059 0.00440 2.21580 D22 -2.08591 0.00000 0.00378 0.00061 0.00440 -2.08151 D23 -3.12035 0.00001 0.00348 0.00052 0.00401 -3.11635 D24 -0.94228 0.00001 0.00367 0.00065 0.00433 -0.93795 D25 1.04360 0.00000 0.00365 0.00067 0.00432 1.04792 D26 -0.03139 0.00000 -0.00341 -0.00044 -0.00384 -0.03523 D27 -2.60432 0.00000 -0.00302 -0.00051 -0.00353 -2.60785 D28 1.15923 -0.00001 -0.00341 -0.00041 -0.00382 1.15542 D29 -2.20929 -0.00001 -0.00364 -0.00062 -0.00426 -2.21355 D30 1.50096 0.00000 -0.00325 -0.00069 -0.00394 1.49702 D31 -1.01867 -0.00001 -0.00364 -0.00060 -0.00424 -1.02290 D32 2.08373 0.00000 -0.00355 -0.00054 -0.00410 2.07963 D33 -0.48920 0.00000 -0.00317 -0.00062 -0.00378 -0.49299 D34 -3.00884 -0.00001 -0.00355 -0.00052 -0.00407 -3.01291 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -2.53791 0.00000 0.00044 -0.00004 0.00040 -2.53751 D37 2.53793 0.00000 -0.00045 0.00005 -0.00041 2.53752 D38 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D39 2.50687 0.00000 -0.00114 0.00060 -0.00054 2.50633 D40 0.38170 0.00001 -0.00109 0.00063 -0.00046 0.38124 D41 -1.61658 0.00001 -0.00098 0.00049 -0.00049 -1.61706 D42 -0.06645 0.00001 -0.00070 0.00055 -0.00015 -0.06661 D43 -2.19163 0.00001 -0.00065 0.00058 -0.00007 -2.19170 D44 2.09328 0.00001 -0.00054 0.00044 -0.00010 2.09318 D45 -1.27275 -0.00001 -0.00069 0.00043 -0.00026 -1.27301 D46 2.88526 -0.00001 -0.00065 0.00046 -0.00018 2.88508 D47 0.88698 -0.00001 -0.00053 0.00032 -0.00021 0.88678 D48 0.07725 0.00002 0.00141 -0.00010 0.00131 0.07855 D49 2.49122 0.00002 0.00070 0.00002 0.00072 2.49194 D50 -2.40148 0.00003 0.00107 0.00004 0.00110 -2.40038 D51 0.01250 0.00002 0.00036 0.00016 0.00051 0.01301 D52 -2.50689 0.00000 0.00115 -0.00060 0.00055 -2.50634 D53 -0.38172 -0.00001 0.00110 -0.00062 0.00047 -0.38124 D54 1.61656 -0.00001 0.00099 -0.00049 0.00050 1.61706 D55 0.06644 -0.00001 0.00071 -0.00056 0.00015 0.06659 D56 2.19162 -0.00001 0.00066 -0.00059 0.00008 2.19169 D57 -2.09330 -0.00001 0.00055 -0.00045 0.00010 -2.09319 D58 1.27274 0.00001 0.00071 -0.00045 0.00026 1.27300 D59 -2.88527 0.00001 0.00066 -0.00047 0.00018 -2.88509 D60 -0.88700 0.00001 0.00055 -0.00034 0.00021 -0.88679 D61 -0.07726 -0.00002 -0.00140 0.00011 -0.00129 -0.07855 D62 -2.49121 -0.00002 -0.00069 -0.00005 -0.00074 -2.49195 D63 2.40146 -0.00003 -0.00107 -0.00001 -0.00107 2.40039 D64 -0.01249 -0.00002 -0.00036 -0.00017 -0.00053 -0.01302 D65 0.07061 -0.00001 0.00075 -0.00059 0.00016 0.07077 D66 -3.08196 0.00000 0.00079 -0.00069 0.00009 -3.08187 D67 2.19694 -0.00001 0.00057 -0.00049 0.00007 2.19701 D68 -0.95564 0.00000 0.00061 -0.00060 0.00001 -0.95563 D69 -2.08873 -0.00001 0.00068 -0.00058 0.00009 -2.08864 D70 1.04188 -0.00001 0.00071 -0.00069 0.00003 1.04191 D71 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D72 3.13019 0.00000 0.00004 -0.00011 -0.00007 3.13012 D73 -3.13020 0.00000 -0.00004 0.00011 0.00007 -3.13012 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.07060 0.00001 -0.00076 0.00059 -0.00016 -0.07076 D76 -2.19692 0.00001 -0.00058 0.00049 -0.00009 -2.19701 D77 2.08875 0.00001 -0.00068 0.00058 -0.00010 2.08865 D78 3.08197 0.00000 -0.00079 0.00070 -0.00009 3.08187 D79 0.95565 0.00000 -0.00061 0.00060 -0.00002 0.95563 D80 -1.04187 0.00001 -0.00072 0.00069 -0.00004 -1.04190 D81 1.43508 -0.00002 -0.00073 0.00006 -0.00067 1.43441 D82 -2.76809 -0.00001 -0.00067 0.00005 -0.00063 -2.76871 D83 -0.66650 -0.00002 -0.00070 0.00005 -0.00065 -0.66715 D84 2.76822 0.00001 0.00059 -0.00008 0.00051 2.76873 D85 -1.43496 0.00002 0.00065 -0.00009 0.00056 -1.43439 D86 0.66663 0.00002 0.00062 -0.00008 0.00054 0.66717 D87 -1.03995 0.00000 -0.00008 0.00001 -0.00006 -1.04002 D88 1.04006 0.00000 -0.00002 0.00000 -0.00001 1.04005 D89 -3.14154 0.00000 -0.00004 0.00001 -0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009289 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-2.869178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882601 1.712199 0.003579 2 6 0 -2.027745 1.271315 0.879487 3 6 0 -2.207773 0.023170 1.327079 4 6 0 -1.293567 -1.137058 1.025335 5 6 0 -0.050403 -0.815660 0.179251 6 6 0 0.158749 0.634405 -0.340751 7 6 0 0.401396 -1.995484 -0.693527 8 6 0 0.944050 -1.642071 -2.052844 9 6 0 1.123717 -0.396406 -2.499548 10 6 0 0.811740 0.849522 -1.713768 11 6 0 0.999211 0.092281 0.809419 12 6 0 0.942828 0.609653 2.229484 13 17 0 2.820194 -0.302701 0.440437 14 1 0 -1.307283 2.091935 -0.937295 15 1 0 -0.379552 2.579944 0.461356 16 1 0 -2.748155 2.044902 1.139594 17 1 0 -3.072845 -0.206204 1.946853 18 1 0 -0.985313 -1.619831 1.967412 19 1 0 -1.882860 -1.898580 0.493718 20 1 0 -0.455696 -2.670174 -0.831712 21 1 0 1.155067 -2.581851 -0.144961 22 1 0 1.207902 -2.485929 -2.687530 23 1 0 1.532681 -0.234178 -3.495023 24 1 0 0.142561 1.477692 -2.319168 25 1 0 1.734660 1.436606 -1.586012 26 1 0 1.323803 -0.144026 2.926329 27 1 0 1.561871 1.506616 2.334402 28 1 0 -0.080337 0.860614 2.517805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 C 2.522013 1.338139 0.000000 4 C 3.054692 2.522013 1.507630 0.000000 5 C 2.667112 2.959000 2.583677 1.537730 0.000000 6 C 1.537730 2.583678 2.959001 2.667113 1.554617 7 C 3.985163 4.364296 3.868537 2.562086 1.535529 8 C 4.337817 5.090967 4.912320 3.838900 2.579561 9 C 3.838902 4.912320 5.090966 4.337814 2.954707 10 C 2.562086 3.868534 4.364294 3.985160 2.664515 11 C 2.610504 3.249230 3.249229 2.610503 1.524191 12 C 3.082605 3.329353 3.329351 3.082602 2.687281 13 Cl 4.238085 5.115937 5.115933 4.238076 2.927742 14 H 1.099908 2.119712 3.196570 3.778690 3.358650 15 H 1.102542 2.145666 3.260208 3.869056 3.423163 16 H 2.209415 1.088615 2.101087 3.500536 4.047585 17 H 3.500536 2.101087 1.088615 2.209415 3.554014 18 H 3.869058 3.260210 2.145666 1.102542 2.172157 19 H 3.778687 3.196568 2.119712 1.099908 2.151628 20 H 4.481646 4.575465 3.870949 2.549725 2.150704 21 H 4.755315 5.101635 4.501302 3.074546 2.162799 22 H 5.407083 6.108183 5.837764 4.675700 3.548459 23 H 4.675702 5.837764 6.108182 5.407080 4.042841 24 H 2.549727 3.870945 4.575459 4.481639 3.396880 25 H 3.074542 4.501300 5.101634 4.755317 3.372729 26 H 4.105637 4.174401 3.880410 3.383861 3.144196 27 H 3.383850 3.880398 4.174389 4.105630 3.554866 28 H 2.773113 2.577821 2.577814 2.773100 2.877434 6 7 8 9 10 6 C 0.000000 7 C 2.664516 0.000000 8 C 2.954708 1.505694 0.000000 9 C 2.579562 2.518037 1.335480 0.000000 10 C 1.535528 3.050136 2.518037 1.505694 0.000000 11 C 1.524193 2.641021 3.347173 3.347175 2.641028 12 C 2.687285 3.952706 4.838242 4.838245 3.952715 13 Cl 2.927748 3.162590 3.395626 3.395634 3.162610 14 H 2.151630 4.436892 4.500639 3.813428 2.576191 15 H 2.172157 4.783114 5.089060 4.459308 3.024021 16 H 3.554015 5.441023 6.117010 5.847626 4.716298 17 H 4.047587 4.716300 5.847626 6.117008 5.441021 18 H 3.423167 3.024016 4.459304 5.089057 4.783115 19 H 3.358648 2.576193 3.813423 4.500631 4.436883 20 H 3.396884 1.099503 2.123075 3.232065 3.843523 21 H 3.372726 1.101258 2.137225 3.212668 3.788581 22 H 4.042842 2.206135 1.088366 2.099650 3.497197 23 H 3.548459 3.497197 2.099650 1.088366 2.206135 24 H 2.150705 3.843521 3.232063 2.123074 1.099504 25 H 2.162798 3.788583 3.212669 2.137225 1.101258 26 H 3.554872 4.169184 5.213493 5.435428 4.772823 27 H 3.144192 4.772815 5.435426 5.213497 4.169190 28 H 2.877443 4.324583 5.310709 5.310714 4.324596 11 12 13 14 15 11 C 0.000000 12 C 1.512428 0.000000 13 Cl 1.899510 2.749106 0.000000 14 H 3.517036 4.157962 4.966739 0.000000 15 H 2.865415 2.959225 4.306792 1.747873 0.000000 16 H 4.238455 4.107451 6.083303 2.528200 2.521221 17 H 4.238454 4.107449 6.083298 4.088638 4.150078 18 H 2.865416 2.959224 4.306782 4.724214 4.502583 19 H 3.517034 4.157959 4.966728 4.278236 4.724209 20 H 3.527211 4.699367 4.237304 4.838805 5.407546 21 H 2.843609 3.983557 2.882683 5.341838 5.419114 22 H 4.349640 5.816349 4.141274 5.508749 6.172403 23 H 4.349642 5.816353 4.141284 4.474167 5.218127 24 H 3.527218 4.699378 4.237327 2.094974 3.036260 25 H 2.843622 3.983574 2.882719 3.178633 3.157346 26 H 2.154648 1.094882 2.905860 5.181672 4.049385 27 H 2.154647 1.094882 2.905875 4.390745 2.903353 28 H 2.162023 1.092235 3.752578 3.867721 2.697148 16 17 18 19 20 16 H 0.000000 17 H 2.413415 0.000000 18 H 4.150080 2.521221 0.000000 19 H 4.088636 2.528201 1.747874 0.000000 20 H 5.601193 4.543241 3.036249 2.094975 0.000000 21 H 6.188059 5.281536 3.157345 3.178643 1.753278 22 H 7.129214 6.708162 5.218122 4.474162 2.499112 23 H 6.708163 7.129213 6.172400 5.508740 4.120794 24 H 4.543238 5.601186 5.407542 4.838788 4.446934 25 H 5.281532 6.188058 5.419122 5.341834 4.715110 26 H 4.956276 4.504859 2.903367 4.390756 4.865276 27 H 4.504847 4.956263 4.049383 5.181665 5.616087 28 H 3.227887 3.227877 2.697132 3.867708 4.881252 21 22 23 24 25 21 H 0.000000 22 H 2.544926 0.000000 23 H 4.108172 2.414107 0.000000 24 H 4.715107 4.120792 2.499113 0.000000 25 H 4.308195 4.108174 2.544924 1.753278 0.000000 26 H 3.924829 6.083860 6.425381 5.616097 4.798794 27 H 4.798781 6.425380 6.083865 4.865284 3.924845 28 H 4.524059 6.320951 6.320958 4.881268 4.524080 26 27 28 26 H 0.000000 27 H 1.769654 0.000000 28 H 1.774205 1.774205 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531041 -0.415497 -1.527341 2 6 0 -2.768334 -0.489044 -0.669060 3 6 0 -2.768330 -0.489029 0.669079 4 6 0 -1.531033 -0.415466 1.527351 5 6 0 -0.195052 -0.284304 0.777308 6 6 0 -0.195055 -0.284321 -0.777308 7 6 0 0.977913 -0.934574 1.525074 8 6 0 2.013932 -1.611905 0.667751 9 6 0 2.013928 -1.611923 -0.667728 10 6 0 0.977902 -0.934616 -1.525063 11 6 0 0.037905 1.005914 -0.000012 12 6 0 -0.905494 2.188046 -0.000020 13 17 0 1.801844 1.710652 -0.000013 14 1 0 -1.492796 -1.328777 -2.139105 15 1 0 -1.631580 0.409962 -2.251293 16 1 0 -3.712472 -0.557126 -1.206695 17 1 0 -3.712466 -0.557100 1.206720 18 1 0 -1.631568 0.410006 2.251290 19 1 0 -1.492783 -1.328736 2.139130 20 1 0 0.570838 -1.679837 2.223486 21 1 0 1.469409 -0.175930 2.154089 22 1 0 2.811070 -2.120087 1.207069 23 1 0 2.811063 -2.120119 -1.207038 24 1 0 0.570821 -1.679901 -2.223449 25 1 0 1.469394 -0.175993 -2.154106 26 1 0 -0.738004 2.810792 0.884797 27 1 0 -0.738020 2.810767 -0.884857 28 1 0 -1.947709 1.861297 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0141733 0.6800595 0.5921001 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6689695619 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. SCF Done: E(RB3LYP) = -926.309443789 A.U. after 14 cycles Convg = 0.2600D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010519 -0.000002299 0.000007233 2 6 -0.000001922 -0.000001621 0.000006121 3 6 -0.000000936 0.000005455 0.000003429 4 6 -0.000009111 0.000008886 0.000002947 5 6 0.000020628 -0.000025313 -0.000045904 6 6 0.000021716 -0.000015877 -0.000048855 7 6 -0.000015721 0.000003200 0.000038171 8 6 0.000008224 0.000011077 -0.000020308 9 6 0.000003326 -0.000022931 -0.000007984 10 6 -0.000011864 0.000025320 0.000030189 11 6 -0.000021181 0.000036512 0.000093344 12 6 0.000008758 -0.000017865 -0.000047278 13 17 0.000011251 -0.000006036 -0.000013864 14 1 -0.000000737 0.000001440 -0.000001299 15 1 0.000000780 -0.000001361 -0.000001992 16 1 0.000001042 0.000001039 -0.000002799 17 1 0.000000465 -0.000002776 -0.000001425 18 1 0.000000980 -0.000000370 -0.000002391 19 1 -0.000001328 -0.000001785 -0.000000082 20 1 -0.000000980 0.000004705 -0.000001472 21 1 0.000000722 -0.000001941 -0.000003661 22 1 0.000000256 -0.000001926 0.000003320 23 1 0.000000935 0.000003468 0.000001376 24 1 -0.000002198 -0.000004272 0.000001966 25 1 0.000001138 -0.000000889 -0.000003968 26 1 -0.000001138 0.000001264 0.000005151 27 1 -0.000000897 0.000002706 0.000004979 28 1 -0.000001687 0.000002190 0.000005057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093344 RMS 0.000017271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034960 RMS 0.000005553 Search for a local minimum. Step number 12 out of a maximum of 168 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 6 7 8 9 10 11 12 DE= -6.33D-07 DEPred=-2.87D-07 R= 2.21D+00 Trust test= 2.21D+00 RLast= 2.28D-02 DXMaxT set to 7.23D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00167 0.00840 0.00890 0.01060 Eigenvalues --- 0.01485 0.01528 0.01691 0.01734 0.01898 Eigenvalues --- 0.01944 0.02745 0.03044 0.03258 0.03360 Eigenvalues --- 0.03890 0.04158 0.04412 0.05171 0.05677 Eigenvalues --- 0.05725 0.05748 0.05841 0.05904 0.06098 Eigenvalues --- 0.09262 0.09955 0.09987 0.10007 0.10259 Eigenvalues --- 0.10280 0.10463 0.10589 0.11452 0.12277 Eigenvalues --- 0.15765 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16075 0.16436 0.17693 0.18275 0.18992 Eigenvalues --- 0.19544 0.21557 0.21989 0.21995 0.23679 Eigenvalues --- 0.24187 0.29172 0.29251 0.29821 0.30296 Eigenvalues --- 0.31726 0.31899 0.32058 0.32076 0.32191 Eigenvalues --- 0.32191 0.32298 0.32300 0.32325 0.32358 Eigenvalues --- 0.32534 0.32592 0.33071 0.33712 0.33732 Eigenvalues --- 0.34618 0.34693 0.34703 0.34744 0.34849 Eigenvalues --- 0.37234 0.55755 0.55925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.17315842D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25601 -0.28814 -0.08512 0.20310 -0.08585 Iteration 1 RMS(Cart)= 0.00029458 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84901 0.00000 0.00001 -0.00001 0.00000 2.84901 R2 2.90589 0.00001 0.00002 0.00002 0.00004 2.90593 R3 2.07853 0.00000 0.00000 0.00001 0.00002 2.07854 R4 2.08350 0.00000 0.00001 -0.00001 0.00000 2.08350 R5 2.52872 0.00000 -0.00001 -0.00001 -0.00001 2.52870 R6 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R7 2.84901 0.00000 0.00001 -0.00001 0.00000 2.84901 R8 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R9 2.90589 0.00001 0.00002 0.00002 0.00004 2.90593 R10 2.08350 0.00000 0.00001 -0.00001 -0.00001 2.08350 R11 2.07853 0.00000 0.00000 0.00001 0.00002 2.07854 R12 2.93780 0.00000 -0.00004 -0.00003 -0.00007 2.93773 R13 2.90173 -0.00002 -0.00006 -0.00004 -0.00010 2.90163 R14 2.88030 0.00001 0.00008 0.00002 0.00010 2.88040 R15 2.90173 -0.00002 -0.00006 -0.00004 -0.00010 2.90163 R16 2.88031 0.00001 0.00008 0.00001 0.00009 2.88040 R17 2.84535 0.00002 0.00005 0.00002 0.00007 2.84542 R18 2.07776 0.00000 0.00000 0.00001 0.00000 2.07776 R19 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 R20 2.52369 -0.00001 0.00000 -0.00001 -0.00001 2.52368 R21 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R22 2.84535 0.00002 0.00005 0.00002 0.00007 2.84542 R23 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R24 2.07776 0.00000 0.00000 0.00001 0.00000 2.07776 R25 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 R26 2.85807 -0.00003 -0.00013 -0.00004 -0.00016 2.85791 R27 3.58955 0.00001 0.00027 -0.00006 0.00021 3.58976 R28 2.06903 0.00000 0.00000 0.00001 0.00001 2.06904 R29 2.06903 0.00000 0.00000 0.00001 0.00001 2.06904 R30 2.06403 0.00000 0.00002 -0.00001 0.00001 2.06404 A1 2.02584 0.00000 0.00007 0.00000 0.00007 2.02591 A2 1.88039 0.00000 -0.00002 0.00002 -0.00001 1.88038 A3 1.91293 0.00000 0.00002 -0.00001 0.00001 1.91293 A4 1.88800 0.00000 -0.00001 0.00001 -0.00001 1.88799 A5 1.91307 0.00000 -0.00002 -0.00002 -0.00005 1.91302 A6 1.83342 0.00000 -0.00004 0.00002 -0.00002 1.83340 A7 2.17644 0.00000 -0.00004 0.00000 -0.00004 2.17639 A8 2.01935 0.00000 -0.00001 0.00000 -0.00001 2.01934 A9 2.08733 0.00000 0.00005 0.00000 0.00005 2.08739 A10 2.17644 0.00000 -0.00005 0.00000 -0.00004 2.17639 A11 2.08733 0.00000 0.00005 0.00000 0.00005 2.08739 A12 2.01935 0.00000 -0.00001 0.00000 -0.00001 2.01934 A13 2.02584 0.00000 0.00007 0.00000 0.00007 2.02591 A14 1.91293 0.00000 0.00002 -0.00001 0.00001 1.91293 A15 1.88039 0.00000 -0.00002 0.00002 -0.00001 1.88038 A16 1.91307 0.00000 -0.00002 -0.00002 -0.00005 1.91302 A17 1.88800 0.00000 -0.00001 0.00001 -0.00001 1.88799 A18 1.83342 0.00000 -0.00004 0.00002 -0.00002 1.83340 A19 2.08032 0.00000 -0.00004 0.00000 -0.00004 2.08028 A20 1.97144 0.00000 0.00000 -0.00003 -0.00003 1.97142 A21 2.04176 -0.00001 -0.00008 0.00001 -0.00007 2.04169 A22 2.07942 0.00000 0.00004 0.00001 0.00004 2.07946 A23 2.08297 0.00001 0.00006 0.00004 0.00010 2.08307 A24 2.08031 0.00000 -0.00004 0.00000 -0.00004 2.08028 A25 1.97144 0.00000 0.00000 -0.00003 -0.00003 1.97142 A26 2.04175 -0.00001 -0.00008 0.00001 -0.00007 2.04168 A27 2.07942 0.00000 0.00003 0.00001 0.00004 2.07946 A28 2.08298 0.00001 0.00006 0.00003 0.00009 2.08307 A29 2.02509 0.00000 -0.00003 0.00001 -0.00002 2.02507 A30 1.88973 0.00000 -0.00003 0.00000 -0.00004 1.88970 A31 1.90429 0.00000 0.00005 0.00002 0.00008 1.90436 A32 1.88758 0.00000 -0.00002 -0.00001 -0.00004 1.88754 A33 1.90501 0.00000 0.00002 -0.00003 -0.00001 1.90500 A34 1.84353 0.00000 0.00001 0.00002 0.00003 1.84355 A35 2.17656 0.00000 0.00000 0.00000 0.00000 2.17656 A36 2.01734 0.00000 -0.00003 0.00000 -0.00003 2.01731 A37 2.08924 0.00001 0.00003 0.00001 0.00003 2.08927 A38 2.17656 0.00000 0.00000 0.00000 0.00000 2.17656 A39 2.08924 0.00001 0.00003 0.00001 0.00003 2.08927 A40 2.01734 0.00000 -0.00003 0.00000 -0.00003 2.01731 A41 2.02509 0.00000 -0.00003 0.00001 -0.00002 2.02507 A42 1.88974 0.00000 -0.00003 -0.00001 -0.00004 1.88970 A43 1.90429 0.00000 0.00005 0.00002 0.00008 1.90436 A44 1.88758 0.00000 -0.00002 -0.00001 -0.00003 1.88754 A45 1.90501 0.00000 0.00002 -0.00003 -0.00001 1.90501 A46 1.84353 0.00000 0.00001 0.00002 0.00003 1.84355 A47 2.17280 0.00001 0.00022 -0.00004 0.00018 2.17299 A48 2.04428 -0.00001 -0.00017 0.00003 -0.00014 2.04414 A49 2.17280 0.00001 0.00022 -0.00004 0.00018 2.17298 A50 2.04429 -0.00001 -0.00017 0.00001 -0.00015 2.04413 A51 1.86425 0.00001 -0.00006 0.00004 -0.00002 1.86423 A52 1.92745 0.00000 0.00003 0.00001 0.00004 1.92749 A53 1.92745 0.00001 0.00003 0.00001 0.00004 1.92749 A54 1.94054 0.00000 0.00007 -0.00002 0.00005 1.94059 A55 1.88200 0.00000 0.00000 -0.00002 -0.00003 1.88198 A56 1.89243 -0.00001 -0.00007 0.00001 -0.00005 1.89237 A57 1.89243 -0.00001 -0.00007 0.00001 -0.00006 1.89237 D1 -0.03740 0.00000 -0.00035 -0.00010 -0.00045 -0.03785 D2 3.11635 0.00000 -0.00033 -0.00003 -0.00037 3.11598 D3 2.08152 0.00000 -0.00034 -0.00008 -0.00042 2.08110 D4 -1.04792 0.00000 -0.00032 -0.00002 -0.00034 -1.04825 D5 -2.21579 0.00000 -0.00038 -0.00006 -0.00044 -2.21624 D6 0.93796 0.00000 -0.00037 0.00001 -0.00036 0.93760 D7 0.03523 0.00000 0.00033 0.00009 0.00042 0.03565 D8 2.60784 0.00000 0.00035 0.00006 0.00040 2.60824 D9 -1.15541 0.00000 0.00035 0.00007 0.00042 -1.15499 D10 -2.07964 0.00000 0.00033 0.00007 0.00039 -2.07925 D11 0.49297 0.00000 0.00034 0.00004 0.00038 0.49335 D12 3.01291 0.00000 0.00034 0.00005 0.00039 3.01330 D13 2.21354 0.00000 0.00039 0.00006 0.00044 2.21399 D14 -1.49703 0.00000 0.00040 0.00003 0.00043 -1.49660 D15 1.02290 0.00000 0.00040 0.00004 0.00044 1.02335 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12899 0.00000 0.00002 0.00007 0.00009 -3.12891 D18 3.12899 0.00000 -0.00002 -0.00007 -0.00008 3.12891 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.03741 0.00000 0.00035 0.00010 0.00045 0.03786 D21 2.21580 0.00000 0.00038 0.00006 0.00044 2.21624 D22 -2.08151 0.00000 0.00034 0.00008 0.00041 -2.08110 D23 -3.11635 0.00000 0.00033 0.00003 0.00037 -3.11598 D24 -0.93795 0.00000 0.00037 -0.00001 0.00036 -0.93760 D25 1.04792 0.00000 0.00032 0.00001 0.00033 1.04825 D26 -0.03523 0.00000 -0.00033 -0.00010 -0.00042 -0.03565 D27 -2.60785 0.00000 -0.00034 -0.00005 -0.00040 -2.60824 D28 1.15542 0.00000 -0.00034 -0.00009 -0.00043 1.15499 D29 -2.21355 0.00000 -0.00038 -0.00006 -0.00044 -2.21399 D30 1.49702 0.00000 -0.00040 -0.00002 -0.00042 1.49660 D31 -1.02290 0.00000 -0.00040 -0.00005 -0.00045 -1.02335 D32 2.07963 0.00000 -0.00032 -0.00007 -0.00039 2.07924 D33 -0.49299 0.00000 -0.00034 -0.00003 -0.00036 -0.49335 D34 -3.01291 0.00000 -0.00034 -0.00006 -0.00040 -3.01331 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.53751 0.00000 -0.00001 0.00005 0.00004 -2.53747 D37 2.53752 0.00000 0.00000 -0.00006 -0.00005 2.53747 D38 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D39 2.50633 0.00000 0.00007 0.00019 0.00026 2.50660 D40 0.38124 0.00000 0.00014 0.00021 0.00035 0.38159 D41 -1.61706 0.00000 0.00012 0.00018 0.00030 -1.61676 D42 -0.06661 0.00000 0.00008 0.00024 0.00032 -0.06629 D43 -2.19170 0.00000 0.00015 0.00026 0.00041 -2.19130 D44 2.09318 0.00000 0.00013 0.00023 0.00036 2.09354 D45 -1.27301 -0.00001 0.00001 0.00022 0.00023 -1.27278 D46 2.88508 0.00000 0.00008 0.00023 0.00032 2.88539 D47 0.88678 -0.00001 0.00006 0.00020 0.00027 0.88704 D48 0.07855 0.00000 0.00019 -0.00004 0.00014 0.07870 D49 2.49194 0.00001 0.00015 0.00001 0.00016 2.49210 D50 -2.40038 0.00000 0.00022 -0.00006 0.00016 -2.40022 D51 0.01301 0.00001 0.00017 0.00000 0.00017 0.01318 D52 -2.50634 0.00000 -0.00007 -0.00019 -0.00026 -2.50660 D53 -0.38124 0.00000 -0.00014 -0.00021 -0.00035 -0.38159 D54 1.61706 0.00000 -0.00012 -0.00018 -0.00030 1.61676 D55 0.06659 0.00000 -0.00008 -0.00023 -0.00030 0.06629 D56 2.19169 0.00000 -0.00015 -0.00025 -0.00039 2.19130 D57 -2.09319 0.00000 -0.00013 -0.00021 -0.00034 -2.09354 D58 1.27300 0.00001 -0.00001 -0.00020 -0.00021 1.27279 D59 -2.88509 0.00000 -0.00008 -0.00022 -0.00030 -2.88539 D60 -0.88679 0.00001 -0.00006 -0.00019 -0.00025 -0.88704 D61 -0.07855 0.00000 -0.00019 0.00004 -0.00015 -0.07870 D62 -2.49195 -0.00001 -0.00015 0.00002 -0.00013 -2.49209 D63 2.40039 0.00000 -0.00021 0.00003 -0.00017 2.40021 D64 -0.01302 -0.00001 -0.00018 0.00001 -0.00016 -0.01318 D65 0.07077 0.00000 -0.00008 -0.00025 -0.00033 0.07044 D66 -3.08187 0.00000 -0.00008 -0.00023 -0.00031 -3.08217 D67 2.19701 0.00000 -0.00016 -0.00026 -0.00042 2.19659 D68 -0.95563 0.00000 -0.00016 -0.00024 -0.00040 -0.95602 D69 -2.08864 0.00000 -0.00015 -0.00026 -0.00042 -2.08906 D70 1.04191 0.00000 -0.00015 -0.00024 -0.00039 1.04152 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.13012 0.00000 0.00001 0.00002 0.00003 3.13015 D73 -3.13012 0.00000 0.00000 -0.00003 -0.00003 -3.13015 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.07076 0.00000 0.00008 0.00025 0.00033 -0.07043 D76 -2.19701 0.00000 0.00016 0.00026 0.00042 -2.19658 D77 2.08865 0.00000 0.00015 0.00026 0.00041 2.08906 D78 3.08187 0.00000 0.00008 0.00022 0.00030 3.08217 D79 0.95563 0.00000 0.00016 0.00024 0.00039 0.95603 D80 -1.04190 0.00000 0.00015 0.00024 0.00038 -1.04152 D81 1.43441 0.00000 -0.00011 0.00004 -0.00007 1.43434 D82 -2.76871 0.00000 -0.00008 0.00002 -0.00005 -2.76877 D83 -0.66715 0.00000 -0.00009 0.00003 -0.00006 -0.66721 D84 2.76873 0.00000 0.00006 -0.00002 0.00004 2.76877 D85 -1.43439 0.00000 0.00010 -0.00004 0.00006 -1.43433 D86 0.66717 0.00000 0.00008 -0.00003 0.00005 0.66722 D87 -1.04002 0.00000 -0.00002 -0.00001 -0.00003 -1.04005 D88 1.04005 0.00000 0.00002 -0.00003 -0.00001 1.04004 D89 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-2.001311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1025 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5076 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5377 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1025 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0999 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5355 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5242 -DE/DX = 0.0 ! ! R15 R(6,10) 1.5355 -DE/DX = 0.0 ! ! R16 R(6,11) 1.5242 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5057 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0995 -DE/DX = 0.0 ! ! R19 R(7,21) 1.1013 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3355 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0884 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5057 -DE/DX = 0.0 ! ! R23 R(9,23) 1.0884 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0995 -DE/DX = 0.0 ! ! R25 R(10,25) 1.1013 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5124 -DE/DX = 0.0 ! ! R27 R(11,13) 1.8995 -DE/DX = 0.0 ! ! R28 R(12,26) 1.0949 -DE/DX = 0.0 ! ! R29 R(12,27) 1.0949 -DE/DX = 0.0 ! ! R30 R(12,28) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0723 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.7382 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6026 -DE/DX = 0.0 ! ! A4 A(6,1,14) 108.1742 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.6107 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.0471 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7006 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.7003 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.5955 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7006 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5955 -DE/DX = 0.0 ! ! A12 A(4,3,17) 115.7003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.0722 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.6027 -DE/DX = 0.0 ! ! A15 A(3,4,19) 107.7382 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.6107 -DE/DX = 0.0 ! ! A17 A(5,4,19) 108.1742 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.0472 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.1933 -DE/DX = 0.0 ! ! A20 A(4,5,7) 112.9553 -DE/DX = 0.0 ! ! A21 A(4,5,11) 116.984 -DE/DX = 0.0 ! ! A22 A(6,5,7) 119.1418 -DE/DX = 0.0 ! ! A23 A(7,5,11) 119.3456 -DE/DX = 0.0 ! ! A24 A(1,6,5) 119.1932 -DE/DX = 0.0 ! ! A25 A(1,6,10) 112.9553 -DE/DX = 0.0 ! ! A26 A(1,6,11) 116.9839 -DE/DX = 0.0 ! ! A27 A(5,6,10) 119.1417 -DE/DX = 0.0 ! ! A28 A(10,6,11) 119.346 -DE/DX = 0.0 ! ! A29 A(5,7,8) 116.0291 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.2738 -DE/DX = 0.0 ! ! A31 A(5,7,21) 109.1075 -DE/DX = 0.0 ! ! A32 A(8,7,20) 108.1503 -DE/DX = 0.0 ! ! A33 A(8,7,21) 109.1491 -DE/DX = 0.0 ! ! A34 A(20,7,21) 105.6263 -DE/DX = 0.0 ! ! A35 A(7,8,9) 124.7077 -DE/DX = 0.0 ! ! A36 A(7,8,22) 115.5848 -DE/DX = 0.0 ! ! A37 A(9,8,22) 119.7044 -DE/DX = 0.0 ! ! A38 A(8,9,10) 124.7077 -DE/DX = 0.0 ! ! A39 A(8,9,23) 119.7044 -DE/DX = 0.0 ! ! A40 A(10,9,23) 115.5848 -DE/DX = 0.0 ! ! A41 A(6,10,9) 116.0292 -DE/DX = 0.0 ! ! A42 A(6,10,24) 108.2738 -DE/DX = 0.0 ! ! A43 A(6,10,25) 109.1075 -DE/DX = 0.0 ! ! A44 A(9,10,24) 108.1503 -DE/DX = 0.0 ! ! A45 A(9,10,25) 109.1491 -DE/DX = 0.0 ! ! A46 A(24,10,25) 105.6263 -DE/DX = 0.0 ! ! A47 A(5,11,12) 124.4923 -DE/DX = 0.0 ! ! A48 A(5,11,13) 117.1286 -DE/DX = 0.0 ! ! A49 A(6,11,12) 124.4925 -DE/DX = 0.0 ! ! A50 A(6,11,13) 117.1289 -DE/DX = 0.0 ! ! A51 A(12,11,13) 106.8136 -DE/DX = 0.0 ! ! A52 A(11,12,26) 110.4348 -DE/DX = 0.0 ! ! A53 A(11,12,27) 110.4347 -DE/DX = 0.0 ! ! A54 A(11,12,28) 111.1846 -DE/DX = 0.0 ! ! A55 A(26,12,27) 107.8308 -DE/DX = 0.0 ! ! A56 A(26,12,28) 108.428 -DE/DX = 0.0 ! ! A57 A(27,12,28) 108.428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.1431 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 178.5536 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.2622 -DE/DX = 0.0 ! ! D4 D(14,1,2,16) -60.0411 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -126.9557 -DE/DX = 0.0 ! ! D6 D(15,1,2,16) 53.741 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0183 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 149.4181 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -66.2004 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -119.1545 -DE/DX = 0.0 ! ! D11 D(14,1,6,10) 28.2454 -DE/DX = 0.0 ! ! D12 D(14,1,6,11) 172.6268 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 126.8266 -DE/DX = 0.0 ! ! D14 D(15,1,6,10) -85.7735 -DE/DX = 0.0 ! ! D15 D(15,1,6,11) 58.608 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -179.278 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) 179.2779 -DE/DX = 0.0 ! ! D19 D(16,2,3,17) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 2.1434 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 126.956 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -119.2618 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -178.5535 -DE/DX = 0.0 ! ! D24 D(17,3,4,18) -53.7408 -DE/DX = 0.0 ! ! D25 D(17,3,4,19) 60.0414 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -2.0185 -DE/DX = 0.0 ! ! D27 D(3,4,5,7) -149.4187 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) 66.2004 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) -126.827 -DE/DX = 0.0 ! ! D30 D(18,4,5,7) 85.7728 -DE/DX = 0.0 ! ! D31 D(18,4,5,11) -58.6081 -DE/DX = 0.0 ! ! D32 D(19,4,5,6) 119.1542 -DE/DX = 0.0 ! ! D33 D(19,4,5,7) -28.246 -DE/DX = 0.0 ! ! D34 D(19,4,5,11) -172.6269 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D36 D(4,5,6,10) -145.3886 -DE/DX = 0.0 ! ! D37 D(7,5,6,1) 145.3891 -DE/DX = 0.0 ! ! D38 D(7,5,6,10) 0.0004 -DE/DX = 0.0 ! ! D39 D(4,5,7,8) 143.6023 -DE/DX = 0.0 ! ! D40 D(4,5,7,20) 21.8432 -DE/DX = 0.0 ! ! D41 D(4,5,7,21) -92.651 -DE/DX = 0.0 ! ! D42 D(6,5,7,8) -3.8163 -DE/DX = 0.0 ! ! D43 D(6,5,7,20) -125.5753 -DE/DX = 0.0 ! ! D44 D(6,5,7,21) 119.9305 -DE/DX = 0.0 ! ! D45 D(11,5,7,8) -72.9383 -DE/DX = 0.0 ! ! D46 D(11,5,7,20) 165.3027 -DE/DX = 0.0 ! ! D47 D(11,5,7,21) 50.8085 -DE/DX = 0.0 ! ! D48 D(4,5,11,12) 4.5007 -DE/DX = 0.0 ! ! D49 D(4,5,11,13) 142.7777 -DE/DX = 0.0 ! ! D50 D(7,5,11,12) -137.5315 -DE/DX = 0.0 ! ! D51 D(7,5,11,13) 0.7455 -DE/DX = 0.0 ! ! D52 D(1,6,10,9) -143.6026 -DE/DX = 0.0 ! ! D53 D(1,6,10,24) -21.8436 -DE/DX = 0.0 ! ! D54 D(1,6,10,25) 92.6506 -DE/DX = 0.0 ! ! D55 D(5,6,10,9) 3.8156 -DE/DX = 0.0 ! ! D56 D(5,6,10,24) 125.5746 -DE/DX = 0.0 ! ! D57 D(5,6,10,25) -119.9311 -DE/DX = 0.0 ! ! D58 D(11,6,10,9) 72.9375 -DE/DX = 0.0 ! ! D59 D(11,6,10,24) -165.3034 -DE/DX = 0.0 ! ! D60 D(11,6,10,25) -50.8092 -DE/DX = 0.0 ! ! D61 D(1,6,11,12) -4.5006 -DE/DX = 0.0 ! ! D62 D(1,6,11,13) -142.7784 -DE/DX = 0.0 ! ! D63 D(10,6,11,12) 137.532 -DE/DX = 0.0 ! ! D64 D(10,6,11,13) -0.7458 -DE/DX = 0.0 ! ! D65 D(5,7,8,9) 4.0549 -DE/DX = 0.0 ! ! D66 D(5,7,8,22) -176.578 -DE/DX = 0.0 ! ! D67 D(20,7,8,9) 125.8794 -DE/DX = 0.0 ! ! D68 D(20,7,8,22) -54.7534 -DE/DX = 0.0 ! ! D69 D(21,7,8,9) -119.6703 -DE/DX = 0.0 ! ! D70 D(21,7,8,22) 59.6969 -DE/DX = 0.0 ! ! D71 D(7,8,9,10) -0.0001 -DE/DX = 0.0 ! ! D72 D(7,8,9,23) 179.3428 -DE/DX = 0.0 ! ! D73 D(22,8,9,10) -179.3429 -DE/DX = 0.0 ! ! D74 D(22,8,9,23) -0.0001 -DE/DX = 0.0 ! ! D75 D(8,9,10,6) -4.0545 -DE/DX = 0.0 ! ! D76 D(8,9,10,24) -125.8791 -DE/DX = 0.0 ! ! D77 D(8,9,10,25) 119.6706 -DE/DX = 0.0 ! ! D78 D(23,9,10,6) 176.5783 -DE/DX = 0.0 ! ! D79 D(23,9,10,24) 54.7537 -DE/DX = 0.0 ! ! D80 D(23,9,10,25) -59.6966 -DE/DX = 0.0 ! ! D81 D(5,11,12,26) 82.1856 -DE/DX = 0.0 ! ! D82 D(5,11,12,27) -158.6356 -DE/DX = 0.0 ! ! D83 D(5,11,12,28) -38.225 -DE/DX = 0.0 ! ! D84 D(6,11,12,26) 158.6365 -DE/DX = 0.0 ! ! D85 D(6,11,12,27) -82.1847 -DE/DX = 0.0 ! ! D86 D(6,11,12,28) 38.2259 -DE/DX = 0.0 ! ! D87 D(13,11,12,26) -59.5886 -DE/DX = 0.0 ! ! D88 D(13,11,12,27) 59.5902 -DE/DX = 0.0 ! ! D89 D(13,11,12,28) 180.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882601 1.712199 0.003579 2 6 0 -2.027745 1.271315 0.879487 3 6 0 -2.207773 0.023170 1.327079 4 6 0 -1.293567 -1.137058 1.025335 5 6 0 -0.050403 -0.815660 0.179251 6 6 0 0.158749 0.634405 -0.340751 7 6 0 0.401396 -1.995484 -0.693527 8 6 0 0.944050 -1.642071 -2.052844 9 6 0 1.123717 -0.396406 -2.499548 10 6 0 0.811740 0.849522 -1.713768 11 6 0 0.999211 0.092281 0.809419 12 6 0 0.942828 0.609653 2.229484 13 17 0 2.820194 -0.302701 0.440437 14 1 0 -1.307283 2.091935 -0.937295 15 1 0 -0.379552 2.579944 0.461356 16 1 0 -2.748155 2.044902 1.139594 17 1 0 -3.072845 -0.206204 1.946853 18 1 0 -0.985313 -1.619831 1.967412 19 1 0 -1.882860 -1.898580 0.493718 20 1 0 -0.455696 -2.670174 -0.831712 21 1 0 1.155067 -2.581851 -0.144961 22 1 0 1.207902 -2.485929 -2.687530 23 1 0 1.532681 -0.234178 -3.495023 24 1 0 0.142561 1.477692 -2.319168 25 1 0 1.734660 1.436606 -1.586012 26 1 0 1.323803 -0.144026 2.926329 27 1 0 1.561871 1.506616 2.334402 28 1 0 -0.080337 0.860614 2.517805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 C 2.522013 1.338139 0.000000 4 C 3.054692 2.522013 1.507630 0.000000 5 C 2.667112 2.959000 2.583677 1.537730 0.000000 6 C 1.537730 2.583678 2.959001 2.667113 1.554617 7 C 3.985163 4.364296 3.868537 2.562086 1.535529 8 C 4.337817 5.090967 4.912320 3.838900 2.579561 9 C 3.838902 4.912320 5.090966 4.337814 2.954707 10 C 2.562086 3.868534 4.364294 3.985160 2.664515 11 C 2.610504 3.249230 3.249229 2.610503 1.524191 12 C 3.082605 3.329353 3.329351 3.082602 2.687281 13 Cl 4.238085 5.115937 5.115933 4.238076 2.927742 14 H 1.099908 2.119712 3.196570 3.778690 3.358650 15 H 1.102542 2.145666 3.260208 3.869056 3.423163 16 H 2.209415 1.088615 2.101087 3.500536 4.047585 17 H 3.500536 2.101087 1.088615 2.209415 3.554014 18 H 3.869058 3.260210 2.145666 1.102542 2.172157 19 H 3.778687 3.196568 2.119712 1.099908 2.151628 20 H 4.481646 4.575465 3.870949 2.549725 2.150704 21 H 4.755315 5.101635 4.501302 3.074546 2.162799 22 H 5.407083 6.108183 5.837764 4.675700 3.548459 23 H 4.675702 5.837764 6.108182 5.407080 4.042841 24 H 2.549727 3.870945 4.575459 4.481639 3.396880 25 H 3.074542 4.501300 5.101634 4.755317 3.372729 26 H 4.105637 4.174401 3.880410 3.383861 3.144196 27 H 3.383850 3.880398 4.174389 4.105630 3.554866 28 H 2.773113 2.577821 2.577814 2.773100 2.877434 6 7 8 9 10 6 C 0.000000 7 C 2.664516 0.000000 8 C 2.954708 1.505694 0.000000 9 C 2.579562 2.518037 1.335480 0.000000 10 C 1.535528 3.050136 2.518037 1.505694 0.000000 11 C 1.524193 2.641021 3.347173 3.347175 2.641028 12 C 2.687285 3.952706 4.838242 4.838245 3.952715 13 Cl 2.927748 3.162590 3.395626 3.395634 3.162610 14 H 2.151630 4.436892 4.500639 3.813428 2.576191 15 H 2.172157 4.783114 5.089060 4.459308 3.024021 16 H 3.554015 5.441023 6.117010 5.847626 4.716298 17 H 4.047587 4.716300 5.847626 6.117008 5.441021 18 H 3.423167 3.024016 4.459304 5.089057 4.783115 19 H 3.358648 2.576193 3.813423 4.500631 4.436883 20 H 3.396884 1.099503 2.123075 3.232065 3.843523 21 H 3.372726 1.101258 2.137225 3.212668 3.788581 22 H 4.042842 2.206135 1.088366 2.099650 3.497197 23 H 3.548459 3.497197 2.099650 1.088366 2.206135 24 H 2.150705 3.843521 3.232063 2.123074 1.099504 25 H 2.162798 3.788583 3.212669 2.137225 1.101258 26 H 3.554872 4.169184 5.213493 5.435428 4.772823 27 H 3.144192 4.772815 5.435426 5.213497 4.169190 28 H 2.877443 4.324583 5.310709 5.310714 4.324596 11 12 13 14 15 11 C 0.000000 12 C 1.512428 0.000000 13 Cl 1.899510 2.749106 0.000000 14 H 3.517036 4.157962 4.966739 0.000000 15 H 2.865415 2.959225 4.306792 1.747873 0.000000 16 H 4.238455 4.107451 6.083303 2.528200 2.521221 17 H 4.238454 4.107449 6.083298 4.088638 4.150078 18 H 2.865416 2.959224 4.306782 4.724214 4.502583 19 H 3.517034 4.157959 4.966728 4.278236 4.724209 20 H 3.527211 4.699367 4.237304 4.838805 5.407546 21 H 2.843609 3.983557 2.882683 5.341838 5.419114 22 H 4.349640 5.816349 4.141274 5.508749 6.172403 23 H 4.349642 5.816353 4.141284 4.474167 5.218127 24 H 3.527218 4.699378 4.237327 2.094974 3.036260 25 H 2.843622 3.983574 2.882719 3.178633 3.157346 26 H 2.154648 1.094882 2.905860 5.181672 4.049385 27 H 2.154647 1.094882 2.905875 4.390745 2.903353 28 H 2.162023 1.092235 3.752578 3.867721 2.697148 16 17 18 19 20 16 H 0.000000 17 H 2.413415 0.000000 18 H 4.150080 2.521221 0.000000 19 H 4.088636 2.528201 1.747874 0.000000 20 H 5.601193 4.543241 3.036249 2.094975 0.000000 21 H 6.188059 5.281536 3.157345 3.178643 1.753278 22 H 7.129214 6.708162 5.218122 4.474162 2.499112 23 H 6.708163 7.129213 6.172400 5.508740 4.120794 24 H 4.543238 5.601186 5.407542 4.838788 4.446934 25 H 5.281532 6.188058 5.419122 5.341834 4.715110 26 H 4.956276 4.504859 2.903367 4.390756 4.865276 27 H 4.504847 4.956263 4.049383 5.181665 5.616087 28 H 3.227887 3.227877 2.697132 3.867708 4.881252 21 22 23 24 25 21 H 0.000000 22 H 2.544926 0.000000 23 H 4.108172 2.414107 0.000000 24 H 4.715107 4.120792 2.499113 0.000000 25 H 4.308195 4.108174 2.544924 1.753278 0.000000 26 H 3.924829 6.083860 6.425381 5.616097 4.798794 27 H 4.798781 6.425380 6.083865 4.865284 3.924845 28 H 4.524059 6.320951 6.320958 4.881268 4.524080 26 27 28 26 H 0.000000 27 H 1.769654 0.000000 28 H 1.774205 1.774205 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531041 -0.415497 -1.527341 2 6 0 -2.768334 -0.489044 -0.669060 3 6 0 -2.768330 -0.489029 0.669079 4 6 0 -1.531033 -0.415466 1.527351 5 6 0 -0.195052 -0.284304 0.777308 6 6 0 -0.195055 -0.284321 -0.777308 7 6 0 0.977913 -0.934574 1.525074 8 6 0 2.013932 -1.611905 0.667751 9 6 0 2.013928 -1.611923 -0.667728 10 6 0 0.977902 -0.934616 -1.525063 11 6 0 0.037905 1.005914 -0.000012 12 6 0 -0.905494 2.188046 -0.000020 13 17 0 1.801844 1.710652 -0.000013 14 1 0 -1.492796 -1.328777 -2.139105 15 1 0 -1.631580 0.409962 -2.251293 16 1 0 -3.712472 -0.557126 -1.206695 17 1 0 -3.712466 -0.557100 1.206720 18 1 0 -1.631568 0.410006 2.251290 19 1 0 -1.492783 -1.328736 2.139130 20 1 0 0.570838 -1.679837 2.223486 21 1 0 1.469409 -0.175930 2.154089 22 1 0 2.811070 -2.120087 1.207069 23 1 0 2.811063 -2.120119 -1.207038 24 1 0 0.570821 -1.679901 -2.223449 25 1 0 1.469394 -0.175993 -2.154106 26 1 0 -0.738004 2.810792 0.884797 27 1 0 -0.738020 2.810767 -0.884857 28 1 0 -1.947709 1.861297 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0141733 0.6800595 0.5921001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.49688 -10.24931 -10.20885 -10.20876 -10.19248 Alpha occ. eigenvalues -- -10.19248 -10.18717 -10.18639 -10.18449 -10.18449 Alpha occ. eigenvalues -- -10.17809 -10.17458 -10.17380 -9.42916 -7.19250 Alpha occ. eigenvalues -- -7.18220 -7.18197 -0.90774 -0.81556 -0.80274 Alpha occ. eigenvalues -- -0.77588 -0.77093 -0.72118 -0.71974 -0.66980 Alpha occ. eigenvalues -- -0.64803 -0.59197 -0.53152 -0.51382 -0.50217 Alpha occ. eigenvalues -- -0.48046 -0.47334 -0.46793 -0.44533 -0.44100 Alpha occ. eigenvalues -- -0.43613 -0.40717 -0.40109 -0.39642 -0.39469 Alpha occ. eigenvalues -- -0.38181 -0.38161 -0.36720 -0.36466 -0.34384 Alpha occ. eigenvalues -- -0.31011 -0.30406 -0.28980 -0.27248 -0.25974 Alpha occ. eigenvalues -- -0.24514 -0.23201 Alpha virt. eigenvalues -- 0.01094 0.02119 0.04002 0.08203 0.09723 Alpha virt. eigenvalues -- 0.10821 0.11494 0.11950 0.14096 0.15828 Alpha virt. eigenvalues -- 0.15900 0.16116 0.16332 0.16370 0.17539 Alpha virt. eigenvalues -- 0.18349 0.18912 0.20679 0.21068 0.21618 Alpha virt. eigenvalues -- 0.22724 0.22877 0.25541 0.26448 0.28115 Alpha virt. eigenvalues -- 0.28180 0.29709 0.30193 0.35392 0.40871 Alpha virt. eigenvalues -- 0.42451 0.47134 0.47641 0.48074 0.50708 Alpha virt. eigenvalues -- 0.52247 0.52283 0.53160 0.53721 0.55586 Alpha virt. eigenvalues -- 0.55854 0.58846 0.60102 0.60711 0.62363 Alpha virt. eigenvalues -- 0.63163 0.64541 0.65835 0.65894 0.67171 Alpha virt. eigenvalues -- 0.67580 0.68638 0.70343 0.71150 0.73248 Alpha virt. eigenvalues -- 0.73273 0.75682 0.76537 0.78553 0.79483 Alpha virt. eigenvalues -- 0.81543 0.84848 0.85924 0.88716 0.89770 Alpha virt. eigenvalues -- 0.89811 0.90642 0.91449 0.93112 0.93399 Alpha virt. eigenvalues -- 0.94787 0.95865 0.96652 0.96974 0.97482 Alpha virt. eigenvalues -- 0.98456 1.00028 1.00129 1.01157 1.01177 Alpha virt. eigenvalues -- 1.05617 1.08186 1.10192 1.13678 1.16239 Alpha virt. eigenvalues -- 1.17344 1.20970 1.21535 1.24519 1.27184 Alpha virt. eigenvalues -- 1.30993 1.38789 1.40800 1.49837 1.55370 Alpha virt. eigenvalues -- 1.60674 1.71373 1.85783 2.06143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155966 0.336604 -0.048832 -0.030087 -0.025525 0.311704 2 C 0.336604 4.927681 0.674669 -0.048833 -0.006882 -0.045003 3 C -0.048832 0.674669 4.927682 0.336604 -0.045003 -0.006882 4 C -0.030087 -0.048833 0.336604 5.155966 0.311705 -0.025525 5 C -0.025525 -0.006882 -0.045003 0.311705 5.473584 0.162332 6 C 0.311704 -0.045003 -0.006882 -0.025525 0.162332 5.473582 7 C 0.002390 0.000516 0.003100 -0.028444 0.323037 -0.023426 8 C 0.000537 -0.000019 -0.000151 0.002620 -0.043358 -0.006440 9 C 0.002620 -0.000151 -0.000019 0.000537 -0.006440 -0.043358 10 C -0.028444 0.003100 0.000516 0.002390 -0.023426 0.323037 11 C -0.026534 0.001653 0.001653 -0.026535 0.033472 0.033472 12 C -0.005015 -0.009091 -0.009091 -0.005015 -0.033159 -0.033159 13 Cl 0.001884 -0.000134 -0.000134 0.001884 -0.049499 -0.049497 14 H 0.368989 -0.036706 -0.000174 0.000918 -0.001665 -0.041061 15 H 0.360057 -0.039681 0.000274 0.000393 0.005873 -0.035535 16 H -0.048051 0.362259 -0.037680 0.006030 0.000081 0.004500 17 H 0.006030 -0.037680 0.362259 -0.048051 0.004500 0.000081 18 H 0.000393 0.000274 -0.039681 0.360057 -0.035535 0.005873 19 H 0.000918 -0.000174 -0.036707 0.368989 -0.041061 -0.001665 20 H 0.000013 0.000010 0.000535 -0.007772 -0.047036 -0.000798 21 H -0.000165 -0.000007 -0.000120 0.000537 -0.034260 0.005132 22 H -0.000002 0.000000 0.000002 -0.000119 0.004610 0.000145 23 H -0.000119 0.000002 0.000000 -0.000002 0.000145 0.004610 24 H -0.007772 0.000535 0.000010 0.000013 -0.000798 -0.047036 25 H 0.000537 -0.000120 -0.000007 -0.000165 0.005132 -0.034261 26 H 0.000054 0.000046 0.000213 0.000718 -0.006464 0.006201 27 H 0.000718 0.000213 0.000046 0.000054 0.006201 -0.006464 28 H -0.001123 0.009521 0.009521 -0.001123 -0.003672 -0.003672 7 8 9 10 11 12 1 C 0.002390 0.000537 0.002620 -0.028444 -0.026534 -0.005015 2 C 0.000516 -0.000019 -0.000151 0.003100 0.001653 -0.009091 3 C 0.003100 -0.000151 -0.000019 0.000516 0.001653 -0.009091 4 C -0.028444 0.002620 0.000537 0.002390 -0.026535 -0.005015 5 C 0.323037 -0.043358 -0.006440 -0.023426 0.033472 -0.033159 6 C -0.023426 -0.006440 -0.043358 0.323037 0.033472 -0.033159 7 C 5.137641 0.340076 -0.045457 -0.032960 -0.023538 0.001092 8 C 0.340076 4.895494 0.688210 -0.045457 0.000027 -0.000120 9 C -0.045457 0.688210 4.895495 0.340076 0.000027 -0.000120 10 C -0.032960 -0.045457 0.340076 5.137640 -0.023538 0.001092 11 C -0.023538 0.000027 0.000027 -0.023538 5.780630 0.309106 12 C 0.001092 -0.000120 -0.000120 0.001092 0.309106 5.145978 13 Cl -0.004683 -0.003462 -0.003462 -0.004683 0.255681 -0.072979 14 H 0.000020 0.000027 0.000474 -0.008600 0.005710 -0.000037 15 H -0.000131 -0.000009 -0.000092 0.000772 -0.014375 0.004916 16 H 0.000000 0.000000 0.000002 -0.000109 -0.000030 -0.000023 17 H -0.000109 0.000002 0.000000 0.000000 -0.000030 -0.000023 18 H 0.000772 -0.000092 -0.000009 -0.000131 -0.014375 0.004916 19 H -0.008600 0.000474 0.000027 0.000020 0.005711 -0.000037 20 H 0.365466 -0.036549 0.000989 0.000745 0.005711 -0.000072 21 H 0.362160 -0.038605 -0.001284 0.000675 -0.014640 0.000410 22 H -0.049914 0.360620 -0.036637 0.006301 -0.000035 0.000003 23 H 0.006301 -0.036637 0.360620 -0.049914 -0.000035 0.000003 24 H 0.000745 0.000989 -0.036549 0.365466 0.005711 -0.000072 25 H 0.000675 -0.001284 -0.038604 0.362160 -0.014639 0.000410 26 H 0.000197 -0.000001 0.000002 -0.000082 -0.034512 0.371522 27 H -0.000082 0.000002 -0.000001 0.000197 -0.034512 0.371522 28 H 0.000058 0.000000 0.000000 0.000058 -0.028219 0.354330 13 14 15 16 17 18 1 C 0.001884 0.368989 0.360057 -0.048051 0.006030 0.000393 2 C -0.000134 -0.036706 -0.039681 0.362259 -0.037680 0.000274 3 C -0.000134 -0.000174 0.000274 -0.037680 0.362259 -0.039681 4 C 0.001884 0.000918 0.000393 0.006030 -0.048051 0.360057 5 C -0.049499 -0.001665 0.005873 0.000081 0.004500 -0.035535 6 C -0.049497 -0.041061 -0.035535 0.004500 0.000081 0.005873 7 C -0.004683 0.000020 -0.000131 0.000000 -0.000109 0.000772 8 C -0.003462 0.000027 -0.000009 0.000000 0.000002 -0.000092 9 C -0.003462 0.000474 -0.000092 0.000002 0.000000 -0.000009 10 C -0.004683 -0.008600 0.000772 -0.000109 0.000000 -0.000131 11 C 0.255681 0.005710 -0.014375 -0.000030 -0.000030 -0.014375 12 C -0.072979 -0.000037 0.004916 -0.000023 -0.000023 0.004916 13 Cl 16.953398 -0.000093 0.000328 0.000002 0.000002 0.000328 14 H -0.000093 0.595713 -0.041191 -0.001011 -0.000144 -0.000025 15 H 0.000328 -0.041191 0.612810 -0.001111 -0.000140 0.000096 16 H 0.000002 -0.001011 -0.001111 0.606041 -0.008289 -0.000140 17 H 0.000002 -0.000144 -0.000140 -0.008289 0.606041 -0.001111 18 H 0.000328 -0.000025 0.000096 -0.000140 -0.001111 0.612810 19 H -0.000093 0.000043 -0.000025 -0.000144 -0.001011 -0.041191 20 H 0.000528 -0.000005 0.000001 0.000000 -0.000018 -0.000069 21 H 0.007019 0.000001 0.000004 0.000000 0.000003 0.000599 22 H 0.000051 0.000000 0.000000 0.000000 0.000000 0.000004 23 H 0.000051 -0.000028 0.000004 0.000000 0.000000 0.000000 24 H 0.000528 0.008007 -0.000069 -0.000018 0.000000 0.000001 25 H 0.007019 -0.000016 0.000599 0.000003 0.000000 0.000004 26 H -0.000837 -0.000002 -0.000095 -0.000002 0.000002 0.000627 27 H -0.000837 -0.000039 0.000627 0.000002 -0.000002 -0.000095 28 H 0.004644 0.000288 -0.001856 0.000046 0.000046 -0.001856 19 20 21 22 23 24 1 C 0.000918 0.000013 -0.000165 -0.000002 -0.000119 -0.007772 2 C -0.000174 0.000010 -0.000007 0.000000 0.000002 0.000535 3 C -0.036707 0.000535 -0.000120 0.000002 0.000000 0.000010 4 C 0.368989 -0.007772 0.000537 -0.000119 -0.000002 0.000013 5 C -0.041061 -0.047036 -0.034260 0.004610 0.000145 -0.000798 6 C -0.001665 -0.000798 0.005132 0.000145 0.004610 -0.047036 7 C -0.008600 0.365466 0.362160 -0.049914 0.006301 0.000745 8 C 0.000474 -0.036549 -0.038605 0.360620 -0.036637 0.000989 9 C 0.000027 0.000989 -0.001284 -0.036637 0.360620 -0.036549 10 C 0.000020 0.000745 0.000675 0.006301 -0.049914 0.365466 11 C 0.005711 0.005711 -0.014640 -0.000035 -0.000035 0.005711 12 C -0.000037 -0.000072 0.000410 0.000003 0.000003 -0.000072 13 Cl -0.000093 0.000528 0.007019 0.000051 0.000051 0.000528 14 H 0.000043 -0.000005 0.000001 0.000000 -0.000028 0.008007 15 H -0.000025 0.000001 0.000004 0.000000 0.000004 -0.000069 16 H -0.000144 0.000000 0.000000 0.000000 0.000000 -0.000018 17 H -0.001011 -0.000018 0.000003 0.000000 0.000000 0.000000 18 H -0.041191 -0.000069 0.000599 0.000004 0.000000 0.000001 19 H 0.595713 0.008007 -0.000016 -0.000028 0.000000 -0.000005 20 H 0.008007 0.615897 -0.041069 -0.001773 -0.000148 0.000034 21 H -0.000016 -0.041069 0.591389 -0.000272 -0.000134 -0.000028 22 H -0.000028 -0.001773 -0.000272 0.613144 -0.008457 -0.000148 23 H 0.000000 -0.000148 -0.000134 -0.008457 0.613144 -0.001773 24 H -0.000005 0.000034 -0.000028 -0.000148 -0.001773 0.615896 25 H 0.000001 -0.000028 0.000159 -0.000134 -0.000272 -0.041069 26 H -0.000039 -0.000009 0.000030 0.000000 0.000000 0.000002 27 H -0.000002 0.000002 -0.000014 0.000000 0.000000 -0.000009 28 H 0.000288 0.000000 -0.000013 0.000000 0.000000 0.000000 25 26 27 28 1 C 0.000537 0.000054 0.000718 -0.001123 2 C -0.000120 0.000046 0.000213 0.009521 3 C -0.000007 0.000213 0.000046 0.009521 4 C -0.000165 0.000718 0.000054 -0.001123 5 C 0.005132 -0.006464 0.006201 -0.003672 6 C -0.034261 0.006201 -0.006464 -0.003672 7 C 0.000675 0.000197 -0.000082 0.000058 8 C -0.001284 -0.000001 0.000002 0.000000 9 C -0.038604 0.000002 -0.000001 0.000000 10 C 0.362160 -0.000082 0.000197 0.000058 11 C -0.014639 -0.034512 -0.034512 -0.028219 12 C 0.000410 0.371522 0.371522 0.354330 13 Cl 0.007019 -0.000837 -0.000837 0.004644 14 H -0.000016 -0.000002 -0.000039 0.000288 15 H 0.000599 -0.000095 0.000627 -0.001856 16 H 0.000003 -0.000002 0.000002 0.000046 17 H 0.000000 0.000002 -0.000002 0.000046 18 H 0.000004 0.000627 -0.000095 -0.001856 19 H 0.000001 -0.000039 -0.000002 0.000288 20 H -0.000028 -0.000009 0.000002 0.000000 21 H 0.000159 0.000030 -0.000014 -0.000013 22 H -0.000134 0.000000 0.000000 0.000000 23 H -0.000272 0.000000 0.000000 0.000000 24 H -0.041069 0.000002 -0.000009 0.000000 25 H 0.591390 -0.000014 0.000030 -0.000013 26 H -0.000014 0.567591 -0.033113 -0.028112 27 H 0.000030 -0.033113 0.567592 -0.028112 28 H -0.000013 -0.028112 -0.028112 0.562507 Mulliken atomic charges: 1 1 C -0.327747 2 C -0.092602 3 C -0.092603 4 C -0.327747 5 C 0.073109 6 C 0.073109 7 C -0.326904 8 C -0.076894 9 C -0.076895 10 C -0.326904 11 C -0.183016 12 C -0.397285 13 Cl -0.042955 14 H 0.150608 15 H 0.147557 16 H 0.117641 17 H 0.117641 18 H 0.147557 19 H 0.150608 20 H 0.137410 21 H 0.162507 22 H 0.112637 23 H 0.112637 24 H 0.137410 25 H 0.162506 26 H 0.156076 27 H 0.156076 28 H 0.156462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029582 2 C 0.025039 3 C 0.025039 4 C -0.029582 5 C 0.073109 6 C 0.073109 7 C -0.026987 8 C 0.035743 9 C 0.035742 10 C -0.026987 11 C -0.183016 12 C 0.071329 13 Cl -0.042955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2310.3694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3863 Y= -1.2899 Z= 0.0000 Tot= 2.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9282 YY= -88.1061 ZZ= -79.8615 XY= -4.7086 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2963 YY= -3.4741 ZZ= 4.7705 XY= -4.7086 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0291 YYY= 9.9620 ZZZ= 0.0001 XYY= -0.4307 XXY= -8.2926 XXZ= 0.0001 XZZ= -0.0592 YZZ= -2.8935 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1517.7143 YYYY= -925.6054 ZZZZ= -656.9947 XXXY= -0.2568 XXXZ= 0.0002 YYYX= -5.9519 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -417.8484 XXZZ= -349.6011 YYZZ= -249.7672 XXYZ= 0.0004 YYXZ= 0.0001 ZZXY= 0.1280 N-N= 9.326689695619D+02 E-N=-4.039730779075D+03 KE= 9.228539453974D+02 Test job not archived. 1\1\GINC-CX1-28-1-4\FOpt\RB3LYP\6-31G\C12H15Cl1\SCAN-USER-1\15-Oct-201 2\0\\# freq RB3LYP/6-31G Opt Test\\[No Title]\\0,1\C,-0.8826011488,1.7 121989954,0.0035790081\C,-2.0277451997,1.2713152706,0.8794869691\C,-2. 2077725213,0.0231696548,1.3270788143\C,-1.2935671028,-1.1370576094,1.0 253353151\C,-0.0504025934,-0.8156599612,0.1792508441\C,0.1587493823,0. 6344045337,-0.3407508338\C,0.4013962996,-1.9954844433,-0.6935273435\C, 0.9440498653,-1.6420708872,-2.052843693\C,1.1237167757,-0.3964058555,- 2.4995481887\C,0.8117402815,0.8495216862,-1.7137676831\C,0.9992110849, 0.0922808191,0.8094187775\C,0.9428278406,0.609652618,2.2294839317\Cl,2 .8201942508,-0.3027009899,0.4404370687\H,-1.3072830853,2.091935129,-0. 9372952612\H,-0.3795524175,2.5799435435,0.4613558829\H,-2.7481551016,2 .0449024629,1.1395940718\H,-3.0728454122,-0.2062040354,1.9468527957\H, -0.9853131659,-1.6198309453,1.9674116267\H,-1.8828597931,-1.898579899, 0.4937184901\H,-0.4556955911,-2.6701737442,-0.8317119584\H,1.155067088 7,-2.5818508292,-0.1449610833\H,1.2079016919,-2.4859291204,-2.68752954 7\H,1.5326810257,-0.2341780351,-3.4950234714\H,0.1425614074,1.47769175 87,-2.3191683368\H,1.7346598522,1.4366055888,-1.5860123337\H,1.3238026 289,-0.1440260993,2.9263290649\H,1.5618709778,1.5066164506,2.334401865 9\H,-0.0803373207,0.8606139435,2.5178052072\\Version=EM64L-G09RevB.01\ State=1-A\HF=-926.3094438\RMSD=2.600e-09\RMSF=1.727e-05\Dipole=-1.0471 293,0.1842322,0.0925681\Quadrupole=-4.7278156,3.3136923,1.4141233,0.45 38319,-2.0625618,-0.4672763\PG=C01 [X(C12H15Cl1)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 21 minutes 48.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 14:23:01 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=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; ---------- [No Title] ---------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.8826011488,1.7121989954,0.0035790081 C,0,-2.0277451997,1.2713152706,0.8794869691 C,0,-2.2077725213,0.0231696548,1.3270788143 C,0,-1.2935671028,-1.1370576094,1.0253353151 C,0,-0.0504025934,-0.8156599612,0.1792508441 C,0,0.1587493823,0.6344045337,-0.3407508338 C,0,0.4013962996,-1.9954844433,-0.6935273435 C,0,0.9440498653,-1.6420708872,-2.052843693 C,0,1.1237167757,-0.3964058555,-2.4995481887 C,0,0.8117402815,0.8495216862,-1.7137676831 C,0,0.9992110849,0.0922808191,0.8094187775 C,0,0.9428278406,0.609652618,2.2294839317 Cl,0,2.8201942508,-0.3027009899,0.4404370687 H,0,-1.3072830853,2.091935129,-0.9372952612 H,0,-0.3795524175,2.5799435435,0.4613558829 H,0,-2.7481551016,2.0449024629,1.1395940718 H,0,-3.0728454122,-0.2062040354,1.9468527957 H,0,-0.9853131659,-1.6198309453,1.9674116267 H,0,-1.8828597931,-1.898579899,0.4937184901 H,0,-0.4556955911,-2.6701737442,-0.8317119584 H,0,1.1550670887,-2.5818508292,-0.1449610833 H,0,1.2079016919,-2.4859291204,-2.687529547 H,0,1.5326810257,-0.2341780351,-3.4950234714 H,0,0.1425614074,1.4776917587,-2.3191683368 H,0,1.7346598522,1.4366055888,-1.5860123337 H,0,1.3238026289,-0.1440260993,2.9263290649 H,0,1.5618709778,1.5066164506,2.3344018659 H,0,-0.0803373207,0.8606139435,2.5178052072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5377 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1025 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3381 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5076 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5377 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.1025 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0999 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5355 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.5242 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.5355 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.5242 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5057 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.1013 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.3355 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.0884 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5057 calculate D2E/DX2 analytically ! ! R23 R(9,23) 1.0884 calculate D2E/DX2 analytically ! ! R24 R(10,24) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(10,25) 1.1013 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.5124 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.8995 calculate D2E/DX2 analytically ! ! R28 R(12,26) 1.0949 calculate D2E/DX2 analytically ! ! R29 R(12,27) 1.0949 calculate D2E/DX2 analytically ! ! R30 R(12,28) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.0723 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.7382 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.6026 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 108.1742 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 109.6107 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 105.0471 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.7006 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 115.7003 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 119.5955 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.7006 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.5955 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 115.7003 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.0722 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 109.6027 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 107.7382 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 109.6107 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 108.1742 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 105.0472 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.1933 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 112.9553 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 116.984 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 119.1418 calculate D2E/DX2 analytically ! ! A23 A(7,5,11) 119.3456 calculate D2E/DX2 analytically ! ! A24 A(1,6,5) 119.1932 calculate D2E/DX2 analytically ! ! A25 A(1,6,10) 112.9553 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 116.9839 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 119.1417 calculate D2E/DX2 analytically ! ! A28 A(10,6,11) 119.346 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 116.0291 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.2738 calculate D2E/DX2 analytically ! ! A31 A(5,7,21) 109.1075 calculate D2E/DX2 analytically ! ! A32 A(8,7,20) 108.1503 calculate D2E/DX2 analytically ! ! A33 A(8,7,21) 109.1491 calculate D2E/DX2 analytically ! ! A34 A(20,7,21) 105.6263 calculate D2E/DX2 analytically ! ! A35 A(7,8,9) 124.7077 calculate D2E/DX2 analytically ! ! A36 A(7,8,22) 115.5848 calculate D2E/DX2 analytically ! ! A37 A(9,8,22) 119.7044 calculate D2E/DX2 analytically ! ! A38 A(8,9,10) 124.7077 calculate D2E/DX2 analytically ! ! A39 A(8,9,23) 119.7044 calculate D2E/DX2 analytically ! ! A40 A(10,9,23) 115.5848 calculate D2E/DX2 analytically ! ! A41 A(6,10,9) 116.0292 calculate D2E/DX2 analytically ! ! A42 A(6,10,24) 108.2738 calculate D2E/DX2 analytically ! ! A43 A(6,10,25) 109.1075 calculate D2E/DX2 analytically ! ! A44 A(9,10,24) 108.1503 calculate D2E/DX2 analytically ! ! A45 A(9,10,25) 109.1491 calculate D2E/DX2 analytically ! ! A46 A(24,10,25) 105.6263 calculate D2E/DX2 analytically ! ! A47 A(5,11,12) 124.4923 calculate D2E/DX2 analytically ! ! A48 A(5,11,13) 117.1286 calculate D2E/DX2 analytically ! ! A49 A(6,11,12) 124.4925 calculate D2E/DX2 analytically ! ! A50 A(6,11,13) 117.1289 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 106.8136 calculate D2E/DX2 analytically ! ! A52 A(11,12,26) 110.4348 calculate D2E/DX2 analytically ! ! A53 A(11,12,27) 110.4347 calculate D2E/DX2 analytically ! ! A54 A(11,12,28) 111.1846 calculate D2E/DX2 analytically ! ! A55 A(26,12,27) 107.8308 calculate D2E/DX2 analytically ! ! A56 A(26,12,28) 108.428 calculate D2E/DX2 analytically ! ! A57 A(27,12,28) 108.428 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.1431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 178.5536 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 119.2622 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,16) -60.0411 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -126.9557 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,16) 53.741 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0183 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 149.4181 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -66.2004 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,5) -119.1545 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,10) 28.2454 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,11) 172.6268 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 126.8266 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,10) -85.7735 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,11) 58.608 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -179.278 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,4) 179.2779 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,17) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 2.1434 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,18) 126.956 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -119.2618 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -178.5535 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,18) -53.7408 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,19) 60.0414 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -2.0185 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,7) -149.4187 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) 66.2004 calculate D2E/DX2 analytically ! ! D29 D(18,4,5,6) -126.827 calculate D2E/DX2 analytically ! ! D30 D(18,4,5,7) 85.7728 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,11) -58.6081 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,6) 119.1542 calculate D2E/DX2 analytically ! ! D33 D(19,4,5,7) -28.246 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,11) -172.6269 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) -145.3886 calculate D2E/DX2 analytically ! ! D37 D(7,5,6,1) 145.3891 calculate D2E/DX2 analytically ! ! D38 D(7,5,6,10) 0.0004 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,8) 143.6023 calculate D2E/DX2 analytically ! ! D40 D(4,5,7,20) 21.8432 calculate D2E/DX2 analytically ! ! D41 D(4,5,7,21) -92.651 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,8) -3.8163 calculate D2E/DX2 analytically ! ! D43 D(6,5,7,20) -125.5753 calculate D2E/DX2 analytically ! ! D44 D(6,5,7,21) 119.9305 calculate D2E/DX2 analytically ! ! D45 D(11,5,7,8) -72.9383 calculate D2E/DX2 analytically ! ! D46 D(11,5,7,20) 165.3027 calculate D2E/DX2 analytically ! ! D47 D(11,5,7,21) 50.8085 calculate D2E/DX2 analytically ! ! D48 D(4,5,11,12) 4.5007 calculate D2E/DX2 analytically ! ! D49 D(4,5,11,13) 142.7777 calculate D2E/DX2 analytically ! ! D50 D(7,5,11,12) -137.5315 calculate D2E/DX2 analytically ! ! D51 D(7,5,11,13) 0.7455 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,9) -143.6026 calculate D2E/DX2 analytically ! ! D53 D(1,6,10,24) -21.8436 calculate D2E/DX2 analytically ! ! D54 D(1,6,10,25) 92.6506 calculate D2E/DX2 analytically ! ! D55 D(5,6,10,9) 3.8156 calculate D2E/DX2 analytically ! ! D56 D(5,6,10,24) 125.5746 calculate D2E/DX2 analytically ! ! D57 D(5,6,10,25) -119.9311 calculate D2E/DX2 analytically ! ! D58 D(11,6,10,9) 72.9375 calculate D2E/DX2 analytically ! ! D59 D(11,6,10,24) -165.3034 calculate D2E/DX2 analytically ! ! D60 D(11,6,10,25) -50.8092 calculate D2E/DX2 analytically ! ! D61 D(1,6,11,12) -4.5006 calculate D2E/DX2 analytically ! ! D62 D(1,6,11,13) -142.7784 calculate D2E/DX2 analytically ! ! D63 D(10,6,11,12) 137.532 calculate D2E/DX2 analytically ! ! D64 D(10,6,11,13) -0.7458 calculate D2E/DX2 analytically ! ! D65 D(5,7,8,9) 4.0549 calculate D2E/DX2 analytically ! ! D66 D(5,7,8,22) -176.578 calculate D2E/DX2 analytically ! ! D67 D(20,7,8,9) 125.8794 calculate D2E/DX2 analytically ! ! D68 D(20,7,8,22) -54.7534 calculate D2E/DX2 analytically ! ! D69 D(21,7,8,9) -119.6703 calculate D2E/DX2 analytically ! ! D70 D(21,7,8,22) 59.6969 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,23) 179.3428 calculate D2E/DX2 analytically ! ! D73 D(22,8,9,10) -179.3429 calculate D2E/DX2 analytically ! ! D74 D(22,8,9,23) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(8,9,10,6) -4.0545 calculate D2E/DX2 analytically ! ! D76 D(8,9,10,24) -125.8791 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,25) 119.6706 calculate D2E/DX2 analytically ! ! D78 D(23,9,10,6) 176.5783 calculate D2E/DX2 analytically ! ! D79 D(23,9,10,24) 54.7537 calculate D2E/DX2 analytically ! ! D80 D(23,9,10,25) -59.6966 calculate D2E/DX2 analytically ! ! D81 D(5,11,12,26) 82.1856 calculate D2E/DX2 analytically ! ! D82 D(5,11,12,27) -158.6356 calculate D2E/DX2 analytically ! ! D83 D(5,11,12,28) -38.225 calculate D2E/DX2 analytically ! ! D84 D(6,11,12,26) 158.6365 calculate D2E/DX2 analytically ! ! D85 D(6,11,12,27) -82.1847 calculate D2E/DX2 analytically ! ! D86 D(6,11,12,28) 38.2259 calculate D2E/DX2 analytically ! ! D87 D(13,11,12,26) -59.5886 calculate D2E/DX2 analytically ! ! D88 D(13,11,12,27) 59.5902 calculate D2E/DX2 analytically ! ! D89 D(13,11,12,28) -179.9992 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 -0.882601 1.712199 0.003579 2 6 0 -2.027745 1.271315 0.879487 3 6 0 -2.207773 0.023170 1.327079 4 6 0 -1.293567 -1.137058 1.025335 5 6 0 -0.050403 -0.815660 0.179251 6 6 0 0.158749 0.634405 -0.340751 7 6 0 0.401396 -1.995484 -0.693527 8 6 0 0.944050 -1.642071 -2.052844 9 6 0 1.123717 -0.396406 -2.499548 10 6 0 0.811740 0.849522 -1.713768 11 6 0 0.999211 0.092281 0.809419 12 6 0 0.942828 0.609653 2.229484 13 17 0 2.820194 -0.302701 0.440437 14 1 0 -1.307283 2.091935 -0.937295 15 1 0 -0.379552 2.579944 0.461356 16 1 0 -2.748155 2.044902 1.139594 17 1 0 -3.072845 -0.206204 1.946853 18 1 0 -0.985313 -1.619831 1.967412 19 1 0 -1.882860 -1.898580 0.493718 20 1 0 -0.455696 -2.670174 -0.831712 21 1 0 1.155067 -2.581851 -0.144961 22 1 0 1.207902 -2.485929 -2.687530 23 1 0 1.532681 -0.234178 -3.495023 24 1 0 0.142561 1.477692 -2.319168 25 1 0 1.734660 1.436606 -1.586012 26 1 0 1.323803 -0.144026 2.926329 27 1 0 1.561871 1.506616 2.334402 28 1 0 -0.080337 0.860614 2.517805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 C 2.522013 1.338139 0.000000 4 C 3.054692 2.522013 1.507630 0.000000 5 C 2.667112 2.959000 2.583677 1.537730 0.000000 6 C 1.537730 2.583678 2.959001 2.667113 1.554617 7 C 3.985163 4.364296 3.868537 2.562086 1.535529 8 C 4.337817 5.090967 4.912320 3.838900 2.579561 9 C 3.838902 4.912320 5.090966 4.337814 2.954707 10 C 2.562086 3.868534 4.364294 3.985160 2.664515 11 C 2.610504 3.249230 3.249229 2.610503 1.524191 12 C 3.082605 3.329353 3.329351 3.082602 2.687281 13 Cl 4.238085 5.115937 5.115933 4.238076 2.927742 14 H 1.099908 2.119712 3.196570 3.778690 3.358650 15 H 1.102542 2.145666 3.260208 3.869056 3.423163 16 H 2.209415 1.088615 2.101087 3.500536 4.047585 17 H 3.500536 2.101087 1.088615 2.209415 3.554014 18 H 3.869058 3.260210 2.145666 1.102542 2.172157 19 H 3.778687 3.196568 2.119712 1.099908 2.151628 20 H 4.481646 4.575465 3.870949 2.549725 2.150704 21 H 4.755315 5.101635 4.501302 3.074546 2.162799 22 H 5.407083 6.108183 5.837764 4.675700 3.548459 23 H 4.675702 5.837764 6.108182 5.407080 4.042841 24 H 2.549727 3.870945 4.575459 4.481639 3.396880 25 H 3.074542 4.501300 5.101634 4.755317 3.372729 26 H 4.105637 4.174401 3.880410 3.383861 3.144196 27 H 3.383850 3.880398 4.174389 4.105630 3.554866 28 H 2.773113 2.577821 2.577814 2.773100 2.877434 6 7 8 9 10 6 C 0.000000 7 C 2.664516 0.000000 8 C 2.954708 1.505694 0.000000 9 C 2.579562 2.518037 1.335480 0.000000 10 C 1.535528 3.050136 2.518037 1.505694 0.000000 11 C 1.524193 2.641021 3.347173 3.347175 2.641028 12 C 2.687285 3.952706 4.838242 4.838245 3.952715 13 Cl 2.927748 3.162590 3.395626 3.395634 3.162610 14 H 2.151630 4.436892 4.500639 3.813428 2.576191 15 H 2.172157 4.783114 5.089060 4.459308 3.024021 16 H 3.554015 5.441023 6.117010 5.847626 4.716298 17 H 4.047587 4.716300 5.847626 6.117008 5.441021 18 H 3.423167 3.024016 4.459304 5.089057 4.783115 19 H 3.358648 2.576193 3.813423 4.500631 4.436883 20 H 3.396884 1.099503 2.123075 3.232065 3.843523 21 H 3.372726 1.101258 2.137225 3.212668 3.788581 22 H 4.042842 2.206135 1.088366 2.099650 3.497197 23 H 3.548459 3.497197 2.099650 1.088366 2.206135 24 H 2.150705 3.843521 3.232063 2.123074 1.099504 25 H 2.162798 3.788583 3.212669 2.137225 1.101258 26 H 3.554872 4.169184 5.213493 5.435428 4.772823 27 H 3.144192 4.772815 5.435426 5.213497 4.169190 28 H 2.877443 4.324583 5.310709 5.310714 4.324596 11 12 13 14 15 11 C 0.000000 12 C 1.512428 0.000000 13 Cl 1.899510 2.749106 0.000000 14 H 3.517036 4.157962 4.966739 0.000000 15 H 2.865415 2.959225 4.306792 1.747873 0.000000 16 H 4.238455 4.107451 6.083303 2.528200 2.521221 17 H 4.238454 4.107449 6.083298 4.088638 4.150078 18 H 2.865416 2.959224 4.306782 4.724214 4.502583 19 H 3.517034 4.157959 4.966728 4.278236 4.724209 20 H 3.527211 4.699367 4.237304 4.838805 5.407546 21 H 2.843609 3.983557 2.882683 5.341838 5.419114 22 H 4.349640 5.816349 4.141274 5.508749 6.172403 23 H 4.349642 5.816353 4.141284 4.474167 5.218127 24 H 3.527218 4.699378 4.237327 2.094974 3.036260 25 H 2.843622 3.983574 2.882719 3.178633 3.157346 26 H 2.154648 1.094882 2.905860 5.181672 4.049385 27 H 2.154647 1.094882 2.905875 4.390745 2.903353 28 H 2.162023 1.092235 3.752578 3.867721 2.697148 16 17 18 19 20 16 H 0.000000 17 H 2.413415 0.000000 18 H 4.150080 2.521221 0.000000 19 H 4.088636 2.528201 1.747874 0.000000 20 H 5.601193 4.543241 3.036249 2.094975 0.000000 21 H 6.188059 5.281536 3.157345 3.178643 1.753278 22 H 7.129214 6.708162 5.218122 4.474162 2.499112 23 H 6.708163 7.129213 6.172400 5.508740 4.120794 24 H 4.543238 5.601186 5.407542 4.838788 4.446934 25 H 5.281532 6.188058 5.419122 5.341834 4.715110 26 H 4.956276 4.504859 2.903367 4.390756 4.865276 27 H 4.504847 4.956263 4.049383 5.181665 5.616087 28 H 3.227887 3.227877 2.697132 3.867708 4.881252 21 22 23 24 25 21 H 0.000000 22 H 2.544926 0.000000 23 H 4.108172 2.414107 0.000000 24 H 4.715107 4.120792 2.499113 0.000000 25 H 4.308195 4.108174 2.544924 1.753278 0.000000 26 H 3.924829 6.083860 6.425381 5.616097 4.798794 27 H 4.798781 6.425380 6.083865 4.865284 3.924845 28 H 4.524059 6.320951 6.320958 4.881268 4.524080 26 27 28 26 H 0.000000 27 H 1.769654 0.000000 28 H 1.774205 1.774205 0.000000 Stoichiometry C12H15Cl Framework group C1[X(C12H15Cl)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531041 -0.415497 -1.527341 2 6 0 -2.768334 -0.489044 -0.669060 3 6 0 -2.768330 -0.489029 0.669079 4 6 0 -1.531033 -0.415466 1.527351 5 6 0 -0.195052 -0.284304 0.777308 6 6 0 -0.195055 -0.284321 -0.777308 7 6 0 0.977913 -0.934574 1.525074 8 6 0 2.013932 -1.611905 0.667751 9 6 0 2.013928 -1.611923 -0.667728 10 6 0 0.977902 -0.934616 -1.525063 11 6 0 0.037905 1.005914 -0.000012 12 6 0 -0.905494 2.188046 -0.000020 13 17 0 1.801844 1.710652 -0.000013 14 1 0 -1.492796 -1.328777 -2.139105 15 1 0 -1.631580 0.409962 -2.251293 16 1 0 -3.712472 -0.557126 -1.206695 17 1 0 -3.712466 -0.557100 1.206720 18 1 0 -1.631568 0.410006 2.251290 19 1 0 -1.492783 -1.328736 2.139130 20 1 0 0.570838 -1.679837 2.223486 21 1 0 1.469409 -0.175930 2.154089 22 1 0 2.811070 -2.120087 1.207069 23 1 0 2.811063 -2.120119 -1.207038 24 1 0 0.570821 -1.679901 -2.223449 25 1 0 1.469394 -0.175993 -2.154106 26 1 0 -0.738004 2.810792 0.884797 27 1 0 -0.738020 2.810767 -0.884857 28 1 0 -1.947709 1.861297 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0141733 0.6800595 0.5921001 Standard basis: 6-31G (6D, 7F) There are 151 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. 151 basis functions, 370 primitive gaussians, 151 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 932.6689695619 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) 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=67934341. SCF Done: E(RB3LYP) = -926.309443789 A.U. after 1 cycles Convg = 0.1387D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 151 NOA= 52 NOB= 52 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111 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=66662676. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5. 84 vectors produced by pass 0 Test12= 5.92D-15 1.15D-09 XBig12= 1.35D+02 5.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.92D-15 1.15D-09 XBig12= 1.96D+01 9.23D-01. 84 vectors produced by pass 2 Test12= 5.92D-15 1.15D-09 XBig12= 9.39D-02 4.32D-02. 84 vectors produced by pass 3 Test12= 5.92D-15 1.15D-09 XBig12= 1.43D-04 1.55D-03. 84 vectors produced by pass 4 Test12= 5.92D-15 1.15D-09 XBig12= 1.03D-07 4.77D-05. 41 vectors produced by pass 5 Test12= 5.92D-15 1.15D-09 XBig12= 6.13D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 5.92D-15 1.15D-09 XBig12= 3.71D-14 2.69D-08. Inverted reduced A of dimension 464 with in-core refinement. Isotropic polarizability for W= 0.000000 120.44 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.49688 -10.24931 -10.20885 -10.20876 -10.19248 Alpha occ. eigenvalues -- -10.19248 -10.18717 -10.18639 -10.18449 -10.18449 Alpha occ. eigenvalues -- -10.17809 -10.17458 -10.17380 -9.42916 -7.19250 Alpha occ. eigenvalues -- -7.18220 -7.18197 -0.90774 -0.81556 -0.80274 Alpha occ. eigenvalues -- -0.77588 -0.77093 -0.72118 -0.71974 -0.66980 Alpha occ. eigenvalues -- -0.64803 -0.59197 -0.53152 -0.51382 -0.50217 Alpha occ. eigenvalues -- -0.48046 -0.47334 -0.46793 -0.44533 -0.44100 Alpha occ. eigenvalues -- -0.43613 -0.40717 -0.40109 -0.39642 -0.39469 Alpha occ. eigenvalues -- -0.38181 -0.38161 -0.36720 -0.36466 -0.34384 Alpha occ. eigenvalues -- -0.31011 -0.30406 -0.28980 -0.27248 -0.25974 Alpha occ. eigenvalues -- -0.24514 -0.23201 Alpha virt. eigenvalues -- 0.01094 0.02119 0.04002 0.08203 0.09723 Alpha virt. eigenvalues -- 0.10821 0.11494 0.11950 0.14096 0.15828 Alpha virt. eigenvalues -- 0.15900 0.16116 0.16332 0.16370 0.17539 Alpha virt. eigenvalues -- 0.18349 0.18912 0.20679 0.21068 0.21618 Alpha virt. eigenvalues -- 0.22724 0.22877 0.25541 0.26448 0.28115 Alpha virt. eigenvalues -- 0.28180 0.29709 0.30193 0.35392 0.40871 Alpha virt. eigenvalues -- 0.42451 0.47134 0.47641 0.48074 0.50708 Alpha virt. eigenvalues -- 0.52247 0.52283 0.53160 0.53721 0.55586 Alpha virt. eigenvalues -- 0.55854 0.58846 0.60102 0.60711 0.62363 Alpha virt. eigenvalues -- 0.63163 0.64541 0.65835 0.65894 0.67171 Alpha virt. eigenvalues -- 0.67580 0.68638 0.70343 0.71150 0.73248 Alpha virt. eigenvalues -- 0.73273 0.75682 0.76537 0.78553 0.79483 Alpha virt. eigenvalues -- 0.81543 0.84848 0.85924 0.88716 0.89770 Alpha virt. eigenvalues -- 0.89811 0.90642 0.91449 0.93112 0.93399 Alpha virt. eigenvalues -- 0.94787 0.95865 0.96652 0.96974 0.97482 Alpha virt. eigenvalues -- 0.98456 1.00028 1.00129 1.01157 1.01177 Alpha virt. eigenvalues -- 1.05617 1.08186 1.10192 1.13678 1.16239 Alpha virt. eigenvalues -- 1.17344 1.20970 1.21535 1.24519 1.27184 Alpha virt. eigenvalues -- 1.30993 1.38789 1.40800 1.49837 1.55370 Alpha virt. eigenvalues -- 1.60674 1.71373 1.85783 2.06143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155967 0.336604 -0.048832 -0.030087 -0.025525 0.311704 2 C 0.336604 4.927681 0.674669 -0.048833 -0.006882 -0.045003 3 C -0.048832 0.674669 4.927682 0.336604 -0.045003 -0.006882 4 C -0.030087 -0.048833 0.336604 5.155966 0.311705 -0.025525 5 C -0.025525 -0.006882 -0.045003 0.311705 5.473584 0.162332 6 C 0.311704 -0.045003 -0.006882 -0.025525 0.162332 5.473582 7 C 0.002390 0.000516 0.003100 -0.028444 0.323037 -0.023426 8 C 0.000537 -0.000019 -0.000151 0.002620 -0.043358 -0.006440 9 C 0.002620 -0.000151 -0.000019 0.000537 -0.006440 -0.043358 10 C -0.028444 0.003100 0.000516 0.002390 -0.023426 0.323037 11 C -0.026534 0.001653 0.001653 -0.026535 0.033472 0.033472 12 C -0.005015 -0.009091 -0.009091 -0.005015 -0.033159 -0.033159 13 Cl 0.001884 -0.000134 -0.000134 0.001884 -0.049499 -0.049497 14 H 0.368989 -0.036706 -0.000174 0.000918 -0.001665 -0.041061 15 H 0.360057 -0.039681 0.000274 0.000393 0.005873 -0.035535 16 H -0.048051 0.362259 -0.037680 0.006030 0.000081 0.004500 17 H 0.006030 -0.037680 0.362259 -0.048051 0.004500 0.000081 18 H 0.000393 0.000274 -0.039681 0.360057 -0.035535 0.005873 19 H 0.000918 -0.000174 -0.036707 0.368989 -0.041061 -0.001665 20 H 0.000013 0.000010 0.000535 -0.007772 -0.047036 -0.000798 21 H -0.000165 -0.000007 -0.000120 0.000537 -0.034260 0.005132 22 H -0.000002 0.000000 0.000002 -0.000119 0.004610 0.000145 23 H -0.000119 0.000002 0.000000 -0.000002 0.000145 0.004610 24 H -0.007772 0.000535 0.000010 0.000013 -0.000798 -0.047036 25 H 0.000537 -0.000120 -0.000007 -0.000165 0.005132 -0.034261 26 H 0.000054 0.000046 0.000213 0.000718 -0.006464 0.006201 27 H 0.000718 0.000213 0.000046 0.000054 0.006201 -0.006464 28 H -0.001123 0.009521 0.009521 -0.001123 -0.003672 -0.003672 7 8 9 10 11 12 1 C 0.002390 0.000537 0.002620 -0.028444 -0.026534 -0.005015 2 C 0.000516 -0.000019 -0.000151 0.003100 0.001653 -0.009091 3 C 0.003100 -0.000151 -0.000019 0.000516 0.001653 -0.009091 4 C -0.028444 0.002620 0.000537 0.002390 -0.026535 -0.005015 5 C 0.323037 -0.043358 -0.006440 -0.023426 0.033472 -0.033159 6 C -0.023426 -0.006440 -0.043358 0.323037 0.033472 -0.033159 7 C 5.137641 0.340076 -0.045457 -0.032960 -0.023538 0.001092 8 C 0.340076 4.895495 0.688210 -0.045457 0.000027 -0.000120 9 C -0.045457 0.688210 4.895495 0.340076 0.000027 -0.000120 10 C -0.032960 -0.045457 0.340076 5.137640 -0.023538 0.001092 11 C -0.023538 0.000027 0.000027 -0.023538 5.780630 0.309106 12 C 0.001092 -0.000120 -0.000120 0.001092 0.309106 5.145978 13 Cl -0.004683 -0.003462 -0.003462 -0.004683 0.255681 -0.072979 14 H 0.000020 0.000027 0.000474 -0.008600 0.005710 -0.000037 15 H -0.000131 -0.000009 -0.000092 0.000772 -0.014375 0.004916 16 H 0.000000 0.000000 0.000002 -0.000109 -0.000030 -0.000023 17 H -0.000109 0.000002 0.000000 0.000000 -0.000030 -0.000023 18 H 0.000772 -0.000092 -0.000009 -0.000131 -0.014375 0.004916 19 H -0.008600 0.000474 0.000027 0.000020 0.005711 -0.000037 20 H 0.365466 -0.036549 0.000989 0.000745 0.005711 -0.000072 21 H 0.362160 -0.038605 -0.001284 0.000675 -0.014640 0.000410 22 H -0.049914 0.360620 -0.036637 0.006301 -0.000035 0.000003 23 H 0.006301 -0.036637 0.360620 -0.049914 -0.000035 0.000003 24 H 0.000745 0.000989 -0.036549 0.365466 0.005711 -0.000072 25 H 0.000675 -0.001284 -0.038604 0.362160 -0.014639 0.000410 26 H 0.000197 -0.000001 0.000002 -0.000082 -0.034512 0.371522 27 H -0.000082 0.000002 -0.000001 0.000197 -0.034512 0.371522 28 H 0.000058 0.000000 0.000000 0.000058 -0.028219 0.354330 13 14 15 16 17 18 1 C 0.001884 0.368989 0.360057 -0.048051 0.006030 0.000393 2 C -0.000134 -0.036706 -0.039681 0.362259 -0.037680 0.000274 3 C -0.000134 -0.000174 0.000274 -0.037680 0.362259 -0.039681 4 C 0.001884 0.000918 0.000393 0.006030 -0.048051 0.360057 5 C -0.049499 -0.001665 0.005873 0.000081 0.004500 -0.035535 6 C -0.049497 -0.041061 -0.035535 0.004500 0.000081 0.005873 7 C -0.004683 0.000020 -0.000131 0.000000 -0.000109 0.000772 8 C -0.003462 0.000027 -0.000009 0.000000 0.000002 -0.000092 9 C -0.003462 0.000474 -0.000092 0.000002 0.000000 -0.000009 10 C -0.004683 -0.008600 0.000772 -0.000109 0.000000 -0.000131 11 C 0.255681 0.005710 -0.014375 -0.000030 -0.000030 -0.014375 12 C -0.072979 -0.000037 0.004916 -0.000023 -0.000023 0.004916 13 Cl 16.953398 -0.000093 0.000328 0.000002 0.000002 0.000328 14 H -0.000093 0.595713 -0.041191 -0.001011 -0.000144 -0.000025 15 H 0.000328 -0.041191 0.612810 -0.001111 -0.000140 0.000096 16 H 0.000002 -0.001011 -0.001111 0.606041 -0.008289 -0.000140 17 H 0.000002 -0.000144 -0.000140 -0.008289 0.606041 -0.001111 18 H 0.000328 -0.000025 0.000096 -0.000140 -0.001111 0.612810 19 H -0.000093 0.000043 -0.000025 -0.000144 -0.001011 -0.041191 20 H 0.000528 -0.000005 0.000001 0.000000 -0.000018 -0.000069 21 H 0.007019 0.000001 0.000004 0.000000 0.000003 0.000599 22 H 0.000051 0.000000 0.000000 0.000000 0.000000 0.000004 23 H 0.000051 -0.000028 0.000004 0.000000 0.000000 0.000000 24 H 0.000528 0.008007 -0.000069 -0.000018 0.000000 0.000001 25 H 0.007019 -0.000016 0.000599 0.000003 0.000000 0.000004 26 H -0.000837 -0.000002 -0.000095 -0.000002 0.000002 0.000627 27 H -0.000837 -0.000039 0.000627 0.000002 -0.000002 -0.000095 28 H 0.004644 0.000288 -0.001856 0.000046 0.000046 -0.001856 19 20 21 22 23 24 1 C 0.000918 0.000013 -0.000165 -0.000002 -0.000119 -0.007772 2 C -0.000174 0.000010 -0.000007 0.000000 0.000002 0.000535 3 C -0.036707 0.000535 -0.000120 0.000002 0.000000 0.000010 4 C 0.368989 -0.007772 0.000537 -0.000119 -0.000002 0.000013 5 C -0.041061 -0.047036 -0.034260 0.004610 0.000145 -0.000798 6 C -0.001665 -0.000798 0.005132 0.000145 0.004610 -0.047036 7 C -0.008600 0.365466 0.362160 -0.049914 0.006301 0.000745 8 C 0.000474 -0.036549 -0.038605 0.360620 -0.036637 0.000989 9 C 0.000027 0.000989 -0.001284 -0.036637 0.360620 -0.036549 10 C 0.000020 0.000745 0.000675 0.006301 -0.049914 0.365466 11 C 0.005711 0.005711 -0.014640 -0.000035 -0.000035 0.005711 12 C -0.000037 -0.000072 0.000410 0.000003 0.000003 -0.000072 13 Cl -0.000093 0.000528 0.007019 0.000051 0.000051 0.000528 14 H 0.000043 -0.000005 0.000001 0.000000 -0.000028 0.008007 15 H -0.000025 0.000001 0.000004 0.000000 0.000004 -0.000069 16 H -0.000144 0.000000 0.000000 0.000000 0.000000 -0.000018 17 H -0.001011 -0.000018 0.000003 0.000000 0.000000 0.000000 18 H -0.041191 -0.000069 0.000599 0.000004 0.000000 0.000001 19 H 0.595713 0.008007 -0.000016 -0.000028 0.000000 -0.000005 20 H 0.008007 0.615897 -0.041069 -0.001773 -0.000148 0.000034 21 H -0.000016 -0.041069 0.591389 -0.000272 -0.000134 -0.000028 22 H -0.000028 -0.001773 -0.000272 0.613144 -0.008457 -0.000148 23 H 0.000000 -0.000148 -0.000134 -0.008457 0.613144 -0.001773 24 H -0.000005 0.000034 -0.000028 -0.000148 -0.001773 0.615896 25 H 0.000001 -0.000028 0.000159 -0.000134 -0.000272 -0.041069 26 H -0.000039 -0.000009 0.000030 0.000000 0.000000 0.000002 27 H -0.000002 0.000002 -0.000014 0.000000 0.000000 -0.000009 28 H 0.000288 0.000000 -0.000013 0.000000 0.000000 0.000000 25 26 27 28 1 C 0.000537 0.000054 0.000718 -0.001123 2 C -0.000120 0.000046 0.000213 0.009521 3 C -0.000007 0.000213 0.000046 0.009521 4 C -0.000165 0.000718 0.000054 -0.001123 5 C 0.005132 -0.006464 0.006201 -0.003672 6 C -0.034261 0.006201 -0.006464 -0.003672 7 C 0.000675 0.000197 -0.000082 0.000058 8 C -0.001284 -0.000001 0.000002 0.000000 9 C -0.038604 0.000002 -0.000001 0.000000 10 C 0.362160 -0.000082 0.000197 0.000058 11 C -0.014639 -0.034512 -0.034512 -0.028219 12 C 0.000410 0.371522 0.371522 0.354330 13 Cl 0.007019 -0.000837 -0.000837 0.004644 14 H -0.000016 -0.000002 -0.000039 0.000288 15 H 0.000599 -0.000095 0.000627 -0.001856 16 H 0.000003 -0.000002 0.000002 0.000046 17 H 0.000000 0.000002 -0.000002 0.000046 18 H 0.000004 0.000627 -0.000095 -0.001856 19 H 0.000001 -0.000039 -0.000002 0.000288 20 H -0.000028 -0.000009 0.000002 0.000000 21 H 0.000159 0.000030 -0.000014 -0.000013 22 H -0.000134 0.000000 0.000000 0.000000 23 H -0.000272 0.000000 0.000000 0.000000 24 H -0.041069 0.000002 -0.000009 0.000000 25 H 0.591390 -0.000014 0.000030 -0.000013 26 H -0.000014 0.567591 -0.033113 -0.028112 27 H 0.000030 -0.033113 0.567592 -0.028112 28 H -0.000013 -0.028112 -0.028112 0.562507 Mulliken atomic charges: 1 1 C -0.327747 2 C -0.092602 3 C -0.092603 4 C -0.327747 5 C 0.073109 6 C 0.073109 7 C -0.326904 8 C -0.076894 9 C -0.076894 10 C -0.326904 11 C -0.183016 12 C -0.397285 13 Cl -0.042955 14 H 0.150608 15 H 0.147557 16 H 0.117641 17 H 0.117641 18 H 0.147557 19 H 0.150608 20 H 0.137410 21 H 0.162507 22 H 0.112637 23 H 0.112637 24 H 0.137410 25 H 0.162506 26 H 0.156076 27 H 0.156076 28 H 0.156462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029582 2 C 0.025040 3 C 0.025039 4 C -0.029582 5 C 0.073109 6 C 0.073109 7 C -0.026987 8 C 0.035742 9 C 0.035742 10 C -0.026987 11 C -0.183016 12 C 0.071329 13 Cl -0.042955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.087813 2 C 0.000338 3 C 0.000337 4 C 0.087813 5 C -0.049683 6 C -0.049681 7 C 0.094880 8 C 0.011094 9 C 0.011094 10 C 0.094881 11 C 0.408896 12 C -0.034648 13 Cl -0.431294 14 H -0.027294 15 H -0.036064 16 H -0.007401 17 H -0.007401 18 H -0.036064 19 H -0.027294 20 H -0.031826 21 H -0.022709 22 H -0.009652 23 H -0.009652 24 H -0.031826 25 H -0.022710 26 H 0.000409 27 H 0.000408 28 H 0.037238 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024455 2 C -0.007064 3 C -0.007064 4 C 0.024455 5 C -0.049683 6 C -0.049681 7 C 0.040345 8 C 0.001442 9 C 0.001442 10 C 0.040345 11 C 0.408896 12 C 0.003407 13 Cl -0.431294 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 26 H 0.000000 27 H 0.000000 28 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2310.3694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3863 Y= -1.2899 Z= 0.0000 Tot= 2.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9282 YY= -88.1061 ZZ= -79.8615 XY= -4.7086 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2963 YY= -3.4741 ZZ= 4.7705 XY= -4.7086 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0291 YYY= 9.9620 ZZZ= 0.0001 XYY= -0.4307 XXY= -8.2926 XXZ= 0.0001 XZZ= -0.0592 YZZ= -2.8935 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1517.7143 YYYY= -925.6054 ZZZZ= -656.9947 XXXY= -0.2568 XXXZ= 0.0002 YYYX= -5.9519 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -417.8484 XXZZ= -349.6011 YYZZ= -249.7672 XXYZ= 0.0004 YYXZ= 0.0001 ZZXY= 0.1280 N-N= 9.326689695619D+02 E-N=-4.039730778936D+03 KE= 9.228539454187D+02 Exact polarizability: 129.458 0.830 102.839 0.000 0.000 129.021 Approx polarizability: 170.370 8.148 141.553 0.000 0.001 216.430 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.5763 -16.7693 -15.1806 0.0032 0.0033 0.0034 Low frequencies --- 73.9019 102.8235 143.8778 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 -- 73.9018 102.8192 143.8620 Red. masses -- 2.4256 2.3109 4.2923 Frc consts -- 0.0078 0.0144 0.0523 IR Inten -- 0.0428 0.7345 0.7712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.01 0.01 -0.12 0.01 -0.03 -0.14 0.03 2 6 -0.03 0.00 0.00 -0.02 0.18 0.00 -0.01 -0.07 0.08 3 6 -0.03 0.00 0.00 -0.02 0.18 0.00 0.01 0.07 0.08 4 6 -0.04 0.05 0.01 0.01 -0.12 -0.01 0.03 0.14 0.03 5 6 -0.03 -0.03 0.00 0.00 -0.05 0.00 0.00 0.02 -0.03 6 6 -0.03 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 -0.03 7 6 -0.06 -0.08 0.00 0.03 0.00 0.00 0.00 -0.02 -0.08 8 6 0.10 0.17 0.00 0.05 0.04 0.00 0.00 0.00 -0.10 9 6 0.10 0.17 0.00 0.05 0.04 0.00 0.00 0.00 -0.10 10 6 -0.06 -0.08 0.00 0.03 0.00 0.00 0.00 0.02 -0.08 11 6 0.02 -0.04 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.06 12 6 0.04 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.25 13 17 0.03 -0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 0.21 14 1 -0.05 0.10 -0.08 -0.04 -0.28 0.24 -0.02 -0.23 0.16 15 1 -0.03 0.11 0.06 0.09 -0.29 -0.19 -0.09 -0.25 -0.08 16 1 -0.03 -0.03 0.00 -0.03 0.39 0.00 -0.02 -0.12 0.11 17 1 -0.03 -0.03 0.00 -0.03 0.39 0.00 0.02 0.12 0.11 18 1 -0.03 0.11 -0.06 0.09 -0.29 0.19 0.09 0.25 -0.08 19 1 -0.05 0.10 0.08 -0.04 -0.28 -0.24 0.02 0.23 0.16 20 1 -0.09 -0.26 -0.20 0.06 -0.01 0.01 -0.01 -0.06 -0.12 21 1 -0.21 -0.17 0.22 0.00 0.02 0.00 0.01 -0.07 -0.03 22 1 0.21 0.35 0.00 0.08 0.08 0.00 0.00 -0.01 -0.11 23 1 0.21 0.35 0.00 0.08 0.08 0.00 0.00 0.01 -0.11 24 1 -0.09 -0.26 0.20 0.06 -0.01 -0.01 0.01 0.06 -0.12 25 1 -0.21 -0.17 -0.22 0.00 0.02 0.00 -0.01 0.07 -0.03 26 1 0.06 -0.02 0.00 0.00 -0.02 0.00 -0.16 0.04 -0.25 27 1 0.06 -0.02 0.00 0.00 -0.02 0.00 0.16 -0.04 -0.25 28 1 0.04 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 159.2878 192.9625 201.0639 Red. masses -- 2.4683 4.9450 1.3265 Frc consts -- 0.0369 0.1085 0.0316 IR Inten -- 0.1547 2.1194 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 0.00 0.03 0.09 -0.01 -0.01 -0.01 -0.02 2 6 -0.01 0.07 0.01 0.04 0.10 0.00 -0.01 -0.01 -0.01 3 6 0.01 -0.07 0.01 0.04 0.10 0.00 0.01 0.01 -0.01 4 6 0.02 -0.15 0.00 0.03 0.09 0.01 0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.04 -0.06 0.00 0.01 0.01 -0.03 6 6 0.00 0.00 0.00 0.04 -0.06 0.00 -0.01 -0.01 -0.03 7 6 0.07 0.12 0.00 -0.02 -0.20 -0.01 0.03 0.07 -0.01 8 6 0.03 0.05 0.00 0.03 -0.12 0.00 0.02 0.04 0.00 9 6 -0.03 -0.05 0.00 0.03 -0.12 0.00 -0.02 -0.04 0.00 10 6 -0.07 -0.12 0.00 -0.02 -0.20 0.01 -0.03 -0.07 -0.01 11 6 0.00 0.00 -0.02 0.05 -0.06 0.00 0.00 0.00 -0.03 12 6 0.00 0.00 -0.14 -0.06 -0.13 0.00 0.00 0.00 0.08 13 17 0.00 0.00 0.07 -0.07 0.22 0.00 0.00 0.00 0.02 14 1 -0.07 0.24 -0.15 -0.04 0.14 -0.10 -0.02 -0.01 -0.02 15 1 0.00 0.26 0.13 0.08 0.17 0.07 -0.02 -0.01 -0.02 16 1 -0.02 0.12 0.02 0.03 0.13 0.00 -0.01 -0.02 0.00 17 1 0.02 -0.12 0.02 0.03 0.13 0.00 0.01 0.02 0.00 18 1 0.00 -0.26 0.13 0.08 0.17 -0.07 0.02 0.01 -0.02 19 1 0.07 -0.24 -0.15 -0.04 0.14 0.10 0.02 0.01 -0.02 20 1 0.14 0.19 0.11 -0.12 -0.29 -0.16 0.06 0.11 0.05 21 1 0.09 0.20 -0.12 -0.06 -0.30 0.15 0.03 0.13 -0.08 22 1 0.06 0.10 0.01 0.06 -0.08 0.01 0.03 0.07 0.01 23 1 -0.06 -0.10 0.01 0.06 -0.08 -0.01 -0.03 -0.07 0.01 24 1 -0.14 -0.19 0.11 -0.12 -0.29 0.16 -0.06 -0.11 0.05 25 1 -0.09 -0.20 -0.12 -0.06 -0.30 -0.15 -0.03 -0.13 -0.08 26 1 0.07 0.16 -0.27 -0.10 -0.12 0.00 -0.31 -0.34 0.38 27 1 -0.08 -0.16 -0.27 -0.10 -0.12 0.00 0.31 0.34 0.38 28 1 0.00 0.00 0.01 -0.04 -0.19 0.00 0.00 0.00 -0.40 7 8 9 A A A Frequencies -- 247.1309 272.9849 354.0002 Red. masses -- 1.8113 4.1565 3.7535 Frc consts -- 0.0652 0.1825 0.2771 IR Inten -- 0.0401 4.9695 6.2383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.05 0.15 -0.04 -0.04 0.01 0.02 2 6 0.00 0.03 0.04 0.08 0.09 0.00 -0.07 0.03 0.00 3 6 0.00 -0.03 0.04 0.08 0.09 0.00 -0.07 0.03 0.00 4 6 -0.01 -0.07 0.03 0.05 0.15 0.04 -0.04 0.01 -0.02 5 6 -0.01 -0.01 0.04 0.03 -0.02 0.01 -0.01 -0.02 0.00 6 6 0.01 0.01 0.04 0.03 -0.02 -0.01 -0.01 -0.02 0.00 7 6 -0.03 -0.08 0.03 0.08 0.05 0.00 0.00 0.06 0.03 8 6 -0.02 -0.04 0.01 0.05 0.00 0.00 -0.04 0.04 0.00 9 6 0.02 0.04 0.01 0.05 0.00 0.00 -0.04 0.04 0.00 10 6 0.03 0.08 0.03 0.08 0.05 0.00 0.00 0.06 -0.03 11 6 0.00 0.00 0.03 -0.05 -0.04 0.00 0.04 -0.04 0.00 12 6 0.00 0.00 -0.15 -0.15 -0.13 0.00 -0.18 -0.26 0.00 13 17 0.00 0.00 -0.05 -0.14 -0.16 0.00 0.19 0.03 0.00 14 1 -0.01 0.12 -0.04 -0.02 0.27 -0.22 -0.05 0.01 0.01 15 1 0.01 0.13 0.10 0.08 0.30 0.13 -0.03 0.01 0.02 16 1 0.01 0.06 0.03 0.07 0.08 0.02 -0.06 0.05 -0.02 17 1 -0.01 -0.06 0.03 0.07 0.08 -0.02 -0.06 0.05 0.02 18 1 -0.01 -0.13 0.10 0.08 0.30 -0.13 -0.03 0.01 -0.02 19 1 0.01 -0.12 -0.04 -0.02 0.27 0.22 -0.05 0.01 -0.01 20 1 -0.07 -0.11 -0.03 0.12 0.11 0.09 0.05 0.10 0.11 21 1 -0.03 -0.13 0.09 0.10 0.12 -0.09 0.01 0.12 -0.07 22 1 -0.04 -0.08 0.01 0.03 -0.03 0.00 -0.03 0.04 -0.02 23 1 0.04 0.08 0.01 0.03 -0.03 0.00 -0.03 0.04 0.02 24 1 0.07 0.11 -0.03 0.12 0.11 -0.09 0.05 0.10 -0.11 25 1 0.03 0.13 0.09 0.10 0.12 0.09 0.01 0.12 0.07 26 1 -0.38 -0.13 0.02 -0.21 -0.11 0.00 -0.38 -0.21 0.00 27 1 0.38 0.13 0.02 -0.21 -0.11 0.00 -0.38 -0.21 0.00 28 1 0.00 0.00 -0.64 -0.12 -0.21 0.00 -0.08 -0.56 0.00 10 11 12 A A A Frequencies -- 356.9808 372.4602 380.0626 Red. masses -- 3.1563 2.1115 2.3074 Frc consts -- 0.2370 0.1726 0.1964 IR Inten -- 0.0268 0.1224 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.04 -0.01 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.03 -0.06 0.11 -0.01 0.10 0.02 -0.02 0.20 0.03 3 6 0.03 0.06 0.11 0.01 -0.10 0.02 0.02 -0.20 0.03 4 6 0.11 -0.05 -0.04 0.01 0.00 0.00 0.02 0.02 0.00 5 6 0.00 -0.01 -0.16 -0.01 0.00 -0.02 0.00 0.00 -0.04 6 6 0.00 0.01 -0.16 0.01 0.00 -0.02 0.00 0.00 -0.04 7 6 -0.12 -0.01 -0.03 -0.04 -0.02 -0.01 -0.02 0.02 -0.01 8 6 -0.05 -0.02 0.11 0.09 0.17 0.01 -0.07 -0.09 0.03 9 6 0.05 0.02 0.11 -0.09 -0.17 0.01 0.07 0.09 0.03 10 6 0.12 0.01 -0.03 0.04 0.02 -0.01 0.02 -0.02 -0.01 11 6 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.05 12 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.15 0.15 -0.19 -0.06 -0.08 0.12 -0.11 -0.20 0.25 15 1 -0.25 0.16 0.11 0.03 -0.08 -0.10 0.07 -0.21 -0.23 16 1 -0.07 -0.10 0.19 -0.02 0.17 0.02 -0.04 0.34 0.04 17 1 0.07 0.10 0.19 0.02 -0.17 0.02 0.04 -0.34 0.04 18 1 0.25 -0.16 0.11 -0.03 0.08 -0.10 -0.07 0.21 -0.23 19 1 0.15 -0.15 -0.19 0.06 0.08 0.12 0.11 0.20 0.25 20 1 -0.21 0.00 -0.08 -0.08 -0.24 -0.26 -0.02 0.14 0.11 21 1 -0.20 -0.01 0.03 -0.23 -0.12 0.27 0.06 0.08 -0.14 22 1 -0.11 -0.03 0.18 0.16 0.28 0.03 -0.12 -0.15 0.04 23 1 0.11 0.03 0.18 -0.16 -0.28 0.03 0.12 0.15 0.04 24 1 0.21 0.00 -0.08 0.08 0.24 -0.26 0.02 -0.14 0.11 25 1 0.20 0.01 0.03 0.23 0.12 0.27 -0.06 -0.08 -0.14 26 1 0.12 -0.07 0.05 0.00 -0.01 0.01 0.02 -0.03 0.03 27 1 -0.12 0.07 0.05 0.00 0.01 0.01 -0.02 0.03 0.03 28 1 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.02 13 14 15 A A A Frequencies -- 388.9102 442.7144 476.8447 Red. masses -- 2.6477 5.9754 5.5606 Frc consts -- 0.2359 0.6900 0.7449 IR Inten -- 0.7449 0.3689 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.11 -0.03 -0.08 0.19 0.03 0.13 2 6 -0.09 0.00 0.00 0.22 0.01 0.00 0.16 0.00 0.11 3 6 -0.09 0.00 0.00 0.22 0.01 0.00 -0.16 0.00 0.11 4 6 -0.07 0.03 0.00 0.11 -0.03 0.08 -0.19 -0.03 0.13 5 6 -0.03 -0.12 0.01 0.00 -0.05 0.04 -0.16 0.04 0.00 6 6 -0.03 -0.12 -0.01 0.00 -0.05 -0.04 0.16 -0.04 0.00 7 6 0.06 0.05 0.02 -0.13 0.05 0.14 -0.15 0.11 -0.13 8 6 0.03 0.01 0.00 -0.25 0.15 0.00 -0.13 0.08 -0.11 9 6 0.03 0.01 0.00 -0.25 0.15 0.00 0.13 -0.08 -0.11 10 6 0.06 0.05 -0.02 -0.13 0.05 -0.14 0.15 -0.11 -0.13 11 6 0.03 -0.15 0.00 0.06 -0.14 0.00 0.00 0.00 -0.02 12 6 0.19 -0.05 0.00 0.13 -0.14 0.00 0.00 0.00 0.03 13 17 -0.03 0.06 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 14 1 -0.13 0.12 -0.15 0.08 -0.06 -0.04 0.11 0.07 0.06 15 1 -0.04 0.15 0.13 0.12 -0.06 -0.11 0.13 0.07 0.18 16 1 -0.09 0.02 -0.01 0.17 0.02 0.07 0.25 0.00 -0.06 17 1 -0.09 0.02 0.01 0.17 0.02 -0.07 -0.25 0.00 -0.06 18 1 -0.04 0.15 -0.13 0.12 -0.06 0.11 -0.13 -0.07 0.18 19 1 -0.13 0.12 0.15 0.08 -0.06 0.04 -0.11 -0.07 0.06 20 1 0.20 0.16 0.22 -0.10 0.02 0.12 -0.05 0.09 -0.08 21 1 0.08 0.22 -0.20 -0.14 0.05 0.14 -0.10 0.10 -0.17 22 1 0.04 0.02 -0.01 -0.20 0.11 -0.11 -0.21 0.13 0.05 23 1 0.04 0.02 0.01 -0.20 0.11 0.11 0.21 -0.13 0.05 24 1 0.20 0.16 -0.22 -0.10 0.02 -0.12 0.05 -0.09 -0.08 25 1 0.08 0.22 0.20 -0.14 0.05 -0.14 0.10 -0.10 -0.17 26 1 0.31 -0.08 0.00 0.18 -0.15 0.00 0.06 -0.08 0.08 27 1 0.31 -0.08 0.00 0.18 -0.15 0.00 -0.06 0.08 0.08 28 1 0.13 0.13 0.00 0.11 -0.07 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 528.9012 591.1960 612.8301 Red. masses -- 4.8973 3.0890 3.5334 Frc consts -- 0.8072 0.6361 0.7818 IR Inten -- 13.4336 0.3302 2.2811 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.21 -0.02 -0.02 0.01 0.03 -0.02 0.11 2 6 -0.15 -0.01 0.01 -0.04 0.04 -0.04 -0.03 -0.01 0.01 3 6 -0.15 -0.01 -0.01 0.04 -0.04 -0.04 -0.03 -0.01 -0.01 4 6 0.02 0.03 -0.21 0.02 0.02 0.01 0.03 -0.02 -0.11 5 6 0.14 0.10 -0.02 0.05 0.21 0.11 0.09 -0.11 0.00 6 6 0.14 0.10 0.02 -0.05 -0.21 0.11 0.09 -0.11 0.00 7 6 0.02 0.02 0.08 0.00 0.02 0.03 0.05 -0.04 0.20 8 6 -0.04 0.02 0.01 -0.05 -0.01 -0.04 -0.06 0.03 0.01 9 6 -0.04 0.02 -0.01 0.05 0.01 -0.04 -0.06 0.03 -0.01 10 6 0.02 0.02 -0.08 0.00 -0.02 0.03 0.05 -0.04 -0.20 11 6 0.24 0.05 0.00 0.00 0.00 -0.21 -0.12 0.01 0.00 12 6 0.12 -0.14 0.00 0.00 0.00 0.00 -0.13 0.17 0.00 13 17 -0.11 -0.04 0.00 0.00 0.00 0.02 0.04 0.00 0.00 14 1 0.08 -0.05 0.33 -0.12 0.11 -0.18 -0.04 0.14 -0.13 15 1 -0.01 -0.09 0.08 0.17 0.16 0.19 0.09 0.17 0.31 16 1 -0.05 -0.13 -0.14 -0.06 0.08 -0.01 -0.01 0.18 -0.07 17 1 -0.05 -0.13 0.14 0.06 -0.08 -0.01 -0.01 0.18 0.07 18 1 -0.01 -0.09 -0.08 -0.17 -0.16 0.19 0.09 0.17 -0.31 19 1 0.08 -0.05 -0.33 0.12 -0.11 -0.18 -0.04 0.14 0.13 20 1 -0.09 -0.04 -0.05 -0.14 -0.08 -0.16 0.04 -0.07 0.16 21 1 0.04 -0.11 0.22 0.09 -0.20 0.22 0.04 -0.05 0.20 22 1 -0.06 -0.07 -0.05 -0.09 -0.05 -0.02 0.01 -0.01 -0.13 23 1 -0.06 -0.07 0.05 0.09 0.05 -0.02 0.01 -0.01 0.13 24 1 -0.09 -0.04 0.05 0.14 0.08 -0.16 0.04 -0.07 -0.16 25 1 0.04 -0.11 -0.22 -0.09 0.20 0.22 0.04 -0.05 -0.20 26 1 -0.01 -0.11 0.00 0.16 -0.20 0.12 -0.05 0.16 0.00 27 1 -0.01 -0.11 0.00 -0.16 0.20 0.12 -0.05 0.16 0.00 28 1 0.18 -0.33 0.00 0.00 0.00 0.14 -0.18 0.30 0.00 19 20 21 A A A Frequencies -- 635.0775 677.4066 679.8635 Red. masses -- 3.5259 4.3987 1.1658 Frc consts -- 0.8379 1.1893 0.3175 IR Inten -- 3.7876 2.7896 12.1147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.17 -0.12 -0.02 -0.05 0.00 -0.03 0.00 2 6 -0.03 0.00 -0.01 -0.15 0.00 -0.06 0.00 -0.03 0.00 3 6 -0.03 0.00 0.01 0.15 0.00 -0.06 0.00 -0.03 0.00 4 6 -0.09 0.01 0.17 0.12 0.02 -0.05 0.00 -0.03 0.00 5 6 0.02 0.10 0.16 0.01 0.06 0.07 0.00 -0.01 -0.01 6 6 0.02 0.10 -0.16 -0.01 -0.06 0.07 0.00 -0.01 0.01 7 6 0.10 -0.02 0.17 -0.11 0.08 -0.05 0.01 0.04 -0.03 8 6 0.04 0.00 0.01 -0.15 0.08 -0.06 0.03 0.04 0.00 9 6 0.04 0.00 -0.01 0.15 -0.08 -0.06 0.03 0.04 0.00 10 6 0.10 -0.02 -0.17 0.11 -0.08 -0.05 0.01 0.04 0.03 11 6 -0.02 -0.03 0.00 0.00 0.00 0.32 -0.01 -0.01 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.04 0.02 -0.02 0.00 13 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.08 -0.09 -0.03 -0.09 -0.01 -0.07 0.03 0.06 -0.11 15 1 -0.21 -0.10 -0.28 -0.03 0.00 -0.03 -0.03 0.06 0.11 16 1 -0.08 -0.10 0.07 -0.24 0.01 0.11 -0.02 0.31 0.00 17 1 -0.08 -0.10 -0.07 0.24 -0.01 0.11 -0.02 0.31 0.00 18 1 -0.21 -0.10 0.28 0.03 0.00 -0.03 -0.03 0.06 -0.11 19 1 -0.08 -0.09 0.03 0.09 0.01 -0.07 0.03 0.06 0.11 20 1 0.05 -0.14 0.01 -0.07 0.04 -0.08 -0.01 -0.11 -0.19 21 1 0.13 -0.16 0.31 -0.05 0.02 -0.03 -0.13 -0.02 0.14 22 1 -0.05 -0.22 -0.07 -0.24 0.12 0.12 -0.30 -0.44 0.02 23 1 -0.05 -0.22 0.07 0.24 -0.12 0.12 -0.30 -0.44 -0.02 24 1 0.05 -0.14 -0.01 0.07 -0.04 -0.08 -0.01 -0.11 0.19 25 1 0.13 -0.16 -0.31 0.05 -0.02 -0.03 -0.13 -0.02 -0.14 26 1 0.03 -0.03 0.00 -0.22 0.29 -0.12 0.02 -0.02 0.00 27 1 0.03 -0.03 0.00 0.22 -0.29 -0.12 0.02 -0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 702.8239 828.4133 853.3674 Red. masses -- 1.2704 2.9746 3.3559 Frc consts -- 0.3697 1.2027 1.4399 IR Inten -- 75.6943 9.6392 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.03 -0.03 -0.10 0.04 -0.08 -0.08 2 6 0.00 -0.06 0.00 -0.01 0.02 -0.01 0.14 0.04 0.07 3 6 0.00 -0.06 0.00 -0.01 0.02 0.01 -0.14 -0.04 0.07 4 6 -0.01 -0.03 0.02 -0.03 -0.03 0.10 -0.04 0.08 -0.08 5 6 0.01 0.05 0.02 -0.02 -0.10 -0.07 0.05 0.14 -0.07 6 6 0.01 0.05 -0.02 -0.02 -0.10 0.07 -0.05 -0.14 -0.07 7 6 0.00 -0.01 0.00 -0.01 -0.04 0.04 0.05 0.04 -0.05 8 6 -0.02 -0.03 0.00 0.01 0.04 0.01 0.08 -0.07 0.05 9 6 -0.02 -0.03 0.00 0.01 0.04 -0.01 -0.08 0.07 0.05 10 6 0.00 -0.01 0.00 -0.01 -0.04 -0.04 -0.05 -0.04 -0.05 11 6 0.06 0.04 0.00 0.26 0.17 0.00 0.00 0.00 0.19 12 6 0.02 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.06 13 17 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 14 1 0.07 0.06 -0.15 -0.08 -0.01 -0.13 -0.19 0.05 -0.28 15 1 -0.14 0.06 0.09 0.10 0.02 -0.05 0.01 0.09 0.10 16 1 -0.05 0.55 0.01 -0.05 -0.12 0.06 0.19 0.12 -0.02 17 1 -0.05 0.55 -0.01 -0.05 -0.12 -0.06 -0.19 -0.12 -0.02 18 1 -0.14 0.06 -0.09 0.10 0.02 0.05 -0.01 -0.09 0.10 19 1 0.07 0.06 0.15 -0.08 -0.01 0.13 0.19 -0.05 -0.28 20 1 -0.02 0.06 0.07 0.12 0.00 0.16 -0.16 0.03 -0.19 21 1 0.09 -0.02 -0.06 -0.09 0.12 -0.08 0.01 -0.06 0.09 22 1 0.17 0.26 0.00 -0.09 -0.18 -0.04 0.08 -0.13 -0.02 23 1 0.17 0.26 0.00 -0.09 -0.18 0.04 -0.08 0.13 -0.02 24 1 -0.02 0.06 -0.07 0.12 0.00 -0.16 0.16 -0.03 -0.19 25 1 0.09 -0.02 0.06 -0.09 0.12 0.08 -0.01 0.06 0.09 26 1 -0.04 0.00 0.00 -0.35 0.19 0.02 -0.18 0.25 -0.09 27 1 -0.04 0.00 0.00 -0.35 0.19 -0.02 0.18 -0.25 -0.09 28 1 0.05 -0.10 0.00 0.15 -0.38 0.00 0.00 0.00 -0.11 25 26 27 A A A Frequencies -- 890.7549 898.1689 956.1678 Red. masses -- 5.0572 3.7169 1.6287 Frc consts -- 2.3642 1.7666 0.8773 IR Inten -- 0.0087 0.0344 0.1686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.23 -0.09 0.03 0.13 -0.01 0.10 0.00 2 6 0.09 0.02 0.14 0.16 -0.02 0.05 0.04 -0.02 0.00 3 6 -0.09 -0.02 0.14 0.16 -0.02 -0.05 -0.04 0.02 0.00 4 6 -0.01 0.02 -0.23 -0.09 0.03 -0.13 0.01 -0.10 0.00 5 6 -0.03 -0.02 0.01 -0.11 0.02 0.00 0.03 -0.01 -0.01 6 6 0.03 0.02 0.01 -0.11 0.02 0.00 -0.03 0.01 -0.01 7 6 -0.02 -0.01 0.25 -0.09 0.01 0.14 0.06 0.09 0.02 8 6 -0.09 0.07 -0.16 0.15 -0.06 0.05 -0.05 -0.01 -0.01 9 6 0.09 -0.07 -0.16 0.15 -0.06 -0.05 0.05 0.01 -0.01 10 6 0.02 0.01 0.25 -0.09 0.01 -0.14 -0.06 -0.09 0.02 11 6 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.03 -0.22 -0.10 -0.03 0.22 0.03 -0.08 0.26 15 1 -0.09 0.01 -0.17 -0.25 -0.07 0.04 -0.07 -0.12 -0.24 16 1 0.04 0.05 0.22 0.12 0.12 0.12 0.08 -0.19 -0.05 17 1 -0.04 -0.05 0.22 0.12 0.12 -0.12 -0.08 0.19 -0.05 18 1 0.09 -0.01 -0.17 -0.25 -0.07 -0.04 0.07 0.12 -0.24 19 1 0.05 0.03 -0.22 -0.10 -0.03 -0.22 -0.03 0.08 0.26 20 1 0.10 -0.04 0.29 -0.06 0.11 0.26 -0.09 -0.10 -0.27 21 1 0.07 0.02 0.14 -0.18 0.18 0.00 0.00 -0.12 0.31 22 1 -0.04 0.07 -0.22 0.04 -0.19 0.10 -0.18 -0.19 0.02 23 1 0.04 -0.07 -0.22 0.04 -0.19 -0.10 0.18 0.19 0.02 24 1 -0.10 0.04 0.29 -0.06 0.11 -0.26 0.09 0.10 -0.27 25 1 -0.07 -0.02 0.14 -0.18 0.18 0.00 0.00 0.12 0.31 26 1 0.02 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.01 0.00 27 1 -0.02 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 28 1 0.00 0.00 0.01 0.05 -0.09 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 960.4770 969.5284 1003.0100 Red. masses -- 2.8343 1.8271 2.2987 Frc consts -- 1.5405 1.0119 1.3625 IR Inten -- 0.7238 0.5275 1.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.09 0.07 0.11 -0.01 -0.08 -0.06 0.09 2 6 -0.10 -0.01 -0.04 -0.05 -0.07 -0.02 0.10 0.00 -0.06 3 6 -0.10 -0.01 0.04 -0.05 -0.07 0.02 -0.10 0.00 -0.06 4 6 0.11 0.00 0.09 0.07 0.11 0.01 0.08 0.06 0.09 5 6 -0.01 0.00 -0.06 -0.02 0.00 0.01 0.09 -0.05 -0.05 6 6 -0.01 0.00 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.05 7 6 -0.09 0.10 0.10 -0.02 -0.09 0.01 0.03 -0.03 0.04 8 6 0.08 -0.10 0.05 0.01 0.06 -0.01 -0.09 0.06 -0.01 9 6 0.08 -0.10 -0.05 0.01 0.06 0.01 0.09 -0.06 -0.01 10 6 -0.09 0.10 -0.10 -0.02 -0.09 -0.01 -0.03 0.03 0.04 11 6 -0.04 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 12 6 0.02 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.20 0.01 -0.09 0.21 -0.07 0.25 -0.14 0.05 -0.08 15 1 0.31 0.03 -0.08 0.06 -0.12 -0.26 -0.26 0.03 0.22 16 1 -0.08 0.02 -0.11 -0.03 0.24 -0.09 0.21 0.31 -0.31 17 1 -0.08 0.02 0.11 -0.03 0.24 0.09 -0.21 -0.31 -0.31 18 1 0.31 0.03 0.08 0.06 -0.12 0.26 0.26 -0.03 0.22 19 1 0.20 0.01 0.09 0.21 -0.07 -0.25 0.14 -0.05 -0.08 20 1 -0.27 0.10 -0.01 0.15 0.03 0.23 0.09 -0.05 0.05 21 1 -0.25 0.10 0.21 0.01 0.09 -0.24 0.06 -0.03 0.02 22 1 0.14 0.07 0.14 -0.11 -0.17 -0.04 -0.16 0.06 0.09 23 1 0.14 0.07 -0.14 -0.11 -0.17 0.04 0.16 -0.06 0.09 24 1 -0.27 0.10 0.01 0.15 0.03 -0.23 -0.09 0.05 0.05 25 1 -0.25 0.10 -0.21 0.01 0.09 0.24 -0.06 0.03 0.02 26 1 0.04 -0.03 0.00 0.06 0.00 -0.01 -0.05 0.07 -0.03 27 1 0.04 -0.03 0.00 0.06 0.00 0.01 0.05 -0.07 -0.03 28 1 0.01 0.00 0.00 -0.07 0.13 0.00 0.00 0.00 -0.04 31 32 33 A A A Frequencies -- 1009.7716 1031.6889 1032.5294 Red. masses -- 1.6990 1.6514 1.3546 Frc consts -- 1.0207 1.0356 0.8508 IR Inten -- 0.8756 4.0462 0.3272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 -0.02 0.01 0.06 0.02 0.02 -0.03 2 6 0.06 0.02 0.02 -0.01 0.02 -0.03 -0.01 -0.10 0.02 3 6 -0.06 -0.02 0.02 0.01 -0.02 -0.03 0.01 0.10 0.02 4 6 0.01 -0.04 -0.05 0.02 -0.01 0.06 -0.02 -0.02 -0.03 5 6 0.06 0.03 0.05 -0.02 0.01 -0.05 -0.01 -0.01 0.02 6 6 -0.06 -0.03 0.05 0.02 -0.01 -0.05 0.01 0.01 0.02 7 6 0.02 -0.07 -0.06 -0.03 0.05 0.07 0.02 0.02 -0.02 8 6 -0.07 0.00 0.05 -0.02 -0.10 -0.04 -0.03 -0.04 0.01 9 6 0.07 0.00 0.05 0.02 0.10 -0.04 0.03 0.04 0.01 10 6 -0.02 0.07 -0.06 0.03 -0.05 0.07 -0.02 -0.02 -0.02 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.05 0.08 -0.05 0.00 0.06 0.12 -0.02 0.04 15 1 0.01 -0.04 -0.15 -0.06 -0.01 0.03 -0.01 -0.03 -0.07 16 1 0.09 -0.26 0.00 0.04 -0.14 -0.09 -0.09 0.61 0.07 17 1 -0.09 0.26 0.00 -0.04 0.14 -0.09 0.09 -0.61 0.07 18 1 -0.01 0.04 -0.15 0.06 0.01 0.03 0.01 0.03 -0.07 19 1 0.05 0.05 0.08 0.05 0.00 0.06 -0.12 0.02 0.04 20 1 0.08 0.00 0.04 -0.17 0.05 0.00 -0.02 -0.02 -0.09 21 1 0.19 -0.10 -0.16 -0.09 0.03 0.12 0.04 -0.06 0.06 22 1 0.12 0.47 0.21 0.41 0.41 -0.19 0.11 0.21 0.04 23 1 -0.12 -0.47 0.21 -0.41 -0.41 -0.19 -0.11 -0.21 0.04 24 1 -0.08 0.00 0.04 0.17 -0.05 0.00 0.02 0.02 -0.09 25 1 -0.19 0.10 -0.16 0.09 -0.03 0.12 -0.04 0.06 0.06 26 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.02 -0.03 0.01 27 1 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.02 0.03 0.01 28 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 1041.3589 1068.0079 1081.8185 Red. masses -- 2.1875 2.3293 2.7118 Frc consts -- 1.3976 1.5654 1.8699 IR Inten -- 2.4729 1.2712 22.0904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.00 -0.06 0.10 0.02 -0.05 0.00 -0.02 2 6 0.03 -0.06 0.01 0.05 -0.08 -0.02 0.00 0.00 0.01 3 6 0.03 -0.06 -0.01 -0.05 0.08 -0.02 0.00 0.00 -0.01 4 6 -0.05 0.11 0.00 0.06 -0.10 0.02 -0.05 0.00 0.02 5 6 -0.01 -0.10 -0.06 0.02 0.12 0.01 0.14 -0.03 0.04 6 6 -0.01 -0.10 0.06 -0.02 -0.12 0.01 0.14 -0.03 -0.04 7 6 0.08 0.08 -0.01 -0.10 -0.05 0.02 -0.09 0.04 -0.04 8 6 -0.05 -0.04 0.00 0.08 0.04 -0.02 0.03 -0.01 0.02 9 6 -0.05 -0.04 0.00 -0.08 -0.04 -0.02 0.03 -0.01 -0.02 10 6 0.08 0.08 0.01 0.10 0.05 0.02 -0.09 0.04 0.04 11 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.20 -0.10 0.00 12 6 -0.01 0.04 0.00 0.00 0.00 0.02 -0.18 0.03 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.10 0.30 -0.14 -0.09 0.27 -0.12 -0.03 0.00 15 1 0.00 -0.12 -0.26 -0.10 -0.12 -0.23 -0.14 -0.02 -0.03 16 1 -0.03 0.20 0.08 0.10 0.17 -0.13 -0.03 0.00 0.07 17 1 -0.03 0.20 -0.08 -0.10 -0.17 -0.13 -0.03 0.00 -0.07 18 1 0.00 -0.12 0.26 0.10 0.12 -0.23 -0.14 -0.02 0.03 19 1 -0.03 -0.10 -0.30 0.14 0.09 0.27 -0.12 -0.03 0.00 20 1 -0.04 -0.11 -0.27 -0.09 0.16 0.24 -0.12 0.11 0.01 21 1 -0.06 -0.06 0.26 -0.04 0.11 -0.21 -0.10 0.07 -0.05 22 1 0.11 0.16 -0.05 0.02 -0.17 -0.13 -0.07 0.02 0.18 23 1 0.11 0.16 0.05 -0.02 0.17 -0.13 -0.07 0.02 -0.18 24 1 -0.04 -0.11 0.27 0.09 -0.16 0.24 -0.12 0.11 -0.01 25 1 -0.06 -0.06 -0.26 0.04 -0.11 -0.21 -0.10 0.07 0.05 26 1 -0.06 0.05 0.00 -0.04 0.05 -0.01 0.25 0.00 -0.05 27 1 -0.06 0.05 0.00 0.04 -0.05 -0.01 0.25 0.00 0.05 28 1 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.34 0.59 0.00 37 38 39 A A A Frequencies -- 1126.1359 1137.3708 1166.5917 Red. masses -- 1.8344 2.2579 2.6737 Frc consts -- 1.3706 1.7209 2.1439 IR Inten -- 0.3778 10.0039 34.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.03 -0.06 -0.01 -0.03 -0.07 0.03 -0.03 2 6 0.05 0.02 -0.01 0.02 0.00 0.00 0.01 -0.03 0.01 3 6 -0.05 -0.02 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.01 4 6 0.08 0.02 -0.03 -0.06 -0.01 0.03 -0.07 0.03 0.03 5 6 -0.05 -0.02 0.07 0.00 0.03 -0.15 0.19 -0.03 -0.04 6 6 0.05 0.02 0.07 0.00 0.03 0.15 0.19 -0.03 0.04 7 6 -0.02 0.03 -0.03 0.05 -0.04 0.03 -0.06 -0.03 -0.02 8 6 0.03 -0.03 0.01 -0.01 0.02 0.00 0.02 0.03 0.01 9 6 -0.03 0.03 0.01 -0.01 0.02 0.00 0.02 0.03 -0.01 10 6 0.02 -0.03 -0.03 0.05 -0.04 -0.03 -0.06 -0.03 0.02 11 6 0.00 0.00 0.11 -0.01 0.15 0.00 -0.19 0.04 0.00 12 6 0.00 0.00 -0.13 -0.04 -0.14 0.00 0.10 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 -0.05 0.05 0.00 -0.03 -0.25 -0.05 0.07 15 1 -0.25 -0.01 0.01 0.07 0.02 -0.01 0.08 -0.02 -0.11 16 1 0.09 -0.01 -0.08 -0.11 -0.01 0.23 -0.12 0.06 0.23 17 1 -0.09 0.01 -0.08 -0.11 -0.01 -0.23 -0.12 0.06 -0.23 18 1 0.25 0.01 0.01 0.07 0.02 0.01 0.08 -0.02 0.11 19 1 0.12 0.02 -0.05 0.05 0.00 0.03 -0.25 -0.05 -0.07 20 1 0.00 -0.01 -0.06 -0.04 0.03 0.05 -0.26 0.20 0.08 21 1 -0.08 0.03 0.01 -0.01 0.02 -0.01 0.06 0.00 -0.14 22 1 0.04 -0.02 -0.01 0.09 -0.07 -0.24 -0.09 -0.05 0.09 23 1 -0.04 0.02 -0.01 0.09 -0.07 0.24 -0.09 -0.05 -0.09 24 1 0.00 0.01 -0.06 -0.04 0.03 -0.05 -0.26 0.20 -0.08 25 1 0.08 -0.03 0.01 -0.01 0.02 0.01 0.06 0.00 0.14 26 1 0.27 -0.47 0.16 0.38 -0.16 -0.06 -0.15 -0.01 0.05 27 1 -0.27 0.47 0.16 0.38 -0.16 0.06 -0.15 -0.01 -0.05 28 1 0.00 0.00 0.27 -0.21 0.43 0.00 0.21 -0.35 0.00 40 41 42 A A A Frequencies -- 1178.4930 1209.8326 1245.5331 Red. masses -- 3.2133 2.4109 1.0662 Frc consts -- 2.6294 2.0791 0.9745 IR Inten -- 11.0142 0.1519 2.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 0.05 0.00 0.01 -0.01 0.00 0.02 2 6 0.07 0.03 0.01 0.01 0.01 0.02 0.00 -0.01 0.01 3 6 -0.07 -0.03 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.01 4 6 0.07 0.02 -0.05 -0.05 0.00 0.01 -0.01 0.00 -0.02 5 6 0.04 -0.10 0.18 0.23 -0.04 -0.01 -0.03 0.00 0.01 6 6 -0.04 0.10 0.18 -0.23 0.04 -0.01 -0.03 0.00 -0.01 7 6 -0.08 0.07 -0.06 -0.05 0.01 0.00 -0.01 0.01 0.02 8 6 0.05 -0.06 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 9 6 -0.05 0.06 -0.01 0.00 -0.02 -0.03 0.00 0.00 -0.01 10 6 0.08 -0.07 -0.06 0.05 -0.01 0.00 -0.01 0.01 -0.02 11 6 0.00 0.00 -0.18 0.00 0.00 0.06 0.02 0.02 0.00 12 6 0.00 0.00 0.10 0.00 0.00 -0.07 -0.01 -0.01 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.01 -0.08 0.33 0.04 -0.02 0.04 0.01 0.01 15 1 -0.19 0.02 0.01 0.22 0.03 0.02 0.29 0.02 0.01 16 1 0.08 0.00 -0.02 -0.02 0.00 0.08 -0.14 0.01 0.27 17 1 -0.08 0.00 -0.02 0.02 0.00 0.08 -0.14 0.01 -0.27 18 1 0.19 -0.02 0.01 -0.22 -0.03 0.02 0.29 0.02 -0.01 19 1 -0.12 -0.01 -0.08 -0.33 -0.04 -0.02 0.04 0.01 -0.01 20 1 -0.03 0.01 -0.09 -0.33 0.22 0.04 0.12 -0.08 0.01 21 1 -0.30 0.14 0.03 -0.15 0.10 -0.03 0.25 -0.15 0.01 22 1 0.09 -0.06 -0.08 0.02 -0.01 -0.08 -0.19 0.11 0.40 23 1 -0.09 0.06 -0.08 -0.02 0.01 -0.08 -0.19 0.11 -0.40 24 1 0.03 -0.01 -0.09 0.33 -0.22 0.04 0.12 -0.08 -0.01 25 1 0.30 -0.14 0.03 0.15 -0.10 -0.03 0.25 -0.15 -0.01 26 1 -0.19 0.35 -0.12 0.12 -0.22 0.07 0.03 0.00 -0.01 27 1 0.19 -0.35 -0.12 -0.12 0.22 0.07 0.03 0.00 0.01 28 1 0.00 0.00 -0.23 0.00 0.00 0.12 -0.02 0.04 0.00 43 44 45 A A A Frequencies -- 1250.5072 1257.0945 1269.6844 Red. masses -- 1.0806 1.1761 1.2019 Frc consts -- 0.9956 1.0951 1.1416 IR Inten -- 0.4027 4.1408 0.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 2 6 -0.01 0.03 0.00 -0.01 0.02 0.02 0.00 0.02 0.00 3 6 0.01 -0.03 0.00 -0.01 0.02 -0.02 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 5 6 -0.02 0.01 0.00 0.01 0.02 0.00 0.04 -0.02 -0.02 6 6 0.02 -0.01 0.00 0.01 0.02 0.00 0.04 -0.02 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 8 6 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.02 9 6 -0.02 -0.02 0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 11 6 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.05 0.07 0.00 12 6 0.00 0.00 0.01 0.00 0.05 0.00 0.02 -0.02 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 0.03 -0.02 0.38 0.04 -0.01 0.21 0.01 0.00 15 1 -0.40 -0.03 0.02 -0.06 0.01 0.04 -0.35 -0.03 -0.01 16 1 -0.02 -0.01 0.01 -0.24 -0.07 0.45 0.03 -0.05 -0.06 17 1 0.02 0.01 0.01 -0.24 -0.07 -0.45 0.03 -0.05 0.06 18 1 0.40 0.03 0.02 -0.06 0.01 -0.04 -0.35 -0.03 0.01 19 1 -0.34 -0.03 -0.02 0.38 0.04 0.01 0.21 0.01 0.00 20 1 -0.24 0.14 0.01 0.02 -0.01 0.00 0.29 -0.17 0.01 21 1 0.32 -0.19 -0.02 -0.13 0.08 -0.01 -0.22 0.13 0.01 22 1 0.00 -0.01 0.00 0.08 -0.04 -0.17 -0.12 0.14 0.32 23 1 0.00 0.01 0.00 0.08 -0.04 0.17 -0.12 0.14 -0.32 24 1 0.24 -0.14 0.01 0.02 -0.01 0.00 0.29 -0.17 -0.01 25 1 -0.32 0.19 -0.02 -0.13 0.08 0.01 -0.22 0.13 -0.01 26 1 -0.02 0.03 -0.01 -0.11 0.04 0.02 0.03 -0.03 0.00 27 1 0.02 -0.03 -0.01 -0.11 0.04 -0.02 0.03 -0.03 0.00 28 1 0.00 0.00 -0.01 0.04 -0.08 0.00 0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1298.5232 1307.2558 1378.0068 Red. masses -- 1.1821 1.2477 2.0250 Frc consts -- 1.1744 1.2563 2.2655 IR Inten -- 2.2997 4.0424 3.7226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 0.01 0.00 0.14 0.02 0.00 2 6 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.04 0.00 0.04 3 6 0.00 0.02 0.01 0.01 -0.02 0.00 -0.04 0.00 -0.04 4 6 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.14 0.02 0.00 5 6 -0.02 -0.03 -0.06 0.02 0.08 -0.01 -0.03 -0.07 0.07 6 6 -0.02 -0.03 0.06 -0.02 -0.08 -0.01 -0.03 -0.07 -0.07 7 6 0.01 0.00 0.01 0.03 -0.03 0.00 -0.02 0.02 -0.01 8 6 0.01 0.03 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.01 9 6 0.01 0.03 -0.01 0.03 0.02 0.00 0.01 0.00 0.01 10 6 0.01 0.00 -0.01 -0.03 0.03 0.00 -0.02 0.02 0.01 11 6 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.13 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.31 0.01 -0.01 0.31 0.02 0.00 -0.28 -0.03 0.05 15 1 -0.30 -0.02 0.00 -0.34 -0.04 -0.01 -0.42 -0.04 0.01 16 1 0.06 -0.05 -0.11 -0.03 -0.01 0.03 -0.20 -0.01 0.33 17 1 0.06 -0.05 0.11 0.03 0.01 0.03 -0.20 -0.01 -0.33 18 1 -0.30 -0.02 0.00 0.34 0.04 -0.01 -0.42 -0.04 -0.01 19 1 0.31 0.01 0.01 -0.31 -0.02 0.00 -0.28 -0.03 -0.05 20 1 -0.29 0.16 0.01 0.28 -0.16 0.00 -0.08 0.05 -0.02 21 1 0.34 -0.21 0.00 -0.34 0.23 -0.02 0.11 -0.09 0.02 22 1 -0.08 -0.02 0.09 -0.02 0.02 0.03 0.03 -0.04 -0.08 23 1 -0.08 -0.02 -0.09 0.02 -0.02 0.03 0.03 -0.04 0.08 24 1 -0.29 0.16 -0.01 -0.28 0.16 0.00 -0.08 0.05 0.02 25 1 0.34 -0.21 0.00 0.34 -0.23 -0.02 0.11 -0.09 -0.02 26 1 -0.04 0.02 0.01 0.00 -0.01 0.01 0.09 -0.01 -0.03 27 1 -0.04 0.02 -0.01 0.00 0.01 0.01 0.09 -0.01 0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 49 50 51 A A A Frequencies -- 1382.2498 1395.9142 1406.8968 Red. masses -- 1.7620 1.9190 1.4734 Frc consts -- 1.9835 2.2032 1.7183 IR Inten -- 1.0724 0.2526 4.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.14 0.01 -0.01 0.06 0.00 -0.01 2 6 -0.01 -0.01 0.01 -0.06 -0.01 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.01 -0.01 0.06 0.01 0.00 0.02 0.01 -0.01 4 6 0.05 -0.01 0.01 -0.14 -0.01 -0.01 -0.06 0.00 -0.01 5 6 -0.04 0.05 -0.04 0.09 -0.02 0.01 -0.02 -0.01 0.04 6 6 -0.04 0.05 0.04 -0.09 0.02 0.01 0.02 0.01 0.04 7 6 0.12 -0.07 0.00 -0.08 0.05 0.00 0.10 -0.05 -0.02 8 6 -0.03 0.02 0.04 0.03 -0.02 -0.01 -0.04 0.03 0.00 9 6 -0.03 0.02 -0.04 -0.03 0.02 -0.01 0.04 -0.03 0.00 10 6 0.12 -0.07 0.00 0.08 -0.05 0.00 -0.10 0.05 -0.02 11 6 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 12 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 -0.03 0.01 -0.46 -0.04 0.02 -0.31 -0.03 0.02 15 1 -0.06 0.01 0.04 -0.37 -0.02 0.03 -0.20 -0.01 0.02 16 1 -0.05 0.01 0.09 -0.03 0.00 -0.05 -0.03 0.00 0.00 17 1 -0.05 0.01 -0.09 0.03 0.00 -0.05 0.03 0.00 0.00 18 1 -0.06 0.01 -0.04 0.37 0.02 0.03 0.20 0.01 0.02 19 1 -0.26 -0.03 -0.01 0.46 0.04 0.02 0.31 0.03 0.02 20 1 -0.32 0.21 0.04 0.21 -0.13 -0.01 -0.40 0.27 0.04 21 1 -0.29 0.17 0.04 0.17 -0.10 -0.01 -0.28 0.14 0.05 22 1 -0.15 0.10 0.29 0.01 -0.01 0.05 -0.03 0.02 -0.03 23 1 -0.15 0.10 -0.29 -0.01 0.01 0.05 0.03 -0.02 -0.03 24 1 -0.32 0.21 -0.04 -0.21 0.13 -0.01 0.40 -0.27 0.04 25 1 -0.29 0.17 -0.04 -0.17 0.10 -0.01 0.28 -0.14 0.05 26 1 -0.04 0.01 0.01 0.01 -0.02 0.00 0.00 0.02 -0.01 27 1 -0.04 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 28 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 52 53 54 A A A Frequencies -- 1448.5573 1450.4870 1454.3197 Red. masses -- 1.4026 2.0082 1.4428 Frc consts -- 1.7341 2.4893 1.7979 IR Inten -- 0.0087 1.4361 0.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.05 0.01 0.04 0.00 0.00 0.03 2 6 0.06 0.00 -0.06 0.01 0.00 -0.01 0.08 0.00 -0.07 3 6 -0.06 0.00 -0.06 0.01 0.00 0.01 -0.08 0.00 -0.07 4 6 -0.01 0.00 0.02 -0.05 0.01 -0.04 0.00 0.00 0.03 5 6 0.01 0.00 0.00 -0.01 -0.07 0.14 0.00 0.00 -0.01 6 6 -0.01 0.00 0.00 -0.01 -0.07 -0.14 0.00 0.00 -0.01 7 6 -0.01 0.00 -0.03 0.05 -0.02 -0.05 0.00 0.00 0.03 8 6 -0.06 0.04 0.06 -0.01 0.01 0.02 0.06 -0.04 -0.06 9 6 0.06 -0.04 0.06 -0.01 0.01 -0.02 -0.06 0.04 -0.06 10 6 0.01 0.00 -0.03 0.05 -0.02 0.05 0.00 0.00 0.03 11 6 0.00 0.00 0.00 -0.01 0.13 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.01 0.00 0.34 0.08 -0.06 -0.07 0.01 0.01 15 1 -0.06 -0.02 0.01 0.19 -0.06 -0.08 -0.04 -0.02 0.01 16 1 -0.20 -0.01 0.40 0.02 -0.01 -0.03 -0.22 -0.02 0.46 17 1 0.20 0.01 0.40 0.02 -0.01 0.03 0.22 0.02 0.46 18 1 0.06 0.02 0.01 0.19 -0.06 0.08 0.04 0.02 0.01 19 1 0.08 -0.01 0.00 0.34 0.08 0.06 0.07 -0.01 0.01 20 1 0.09 -0.03 -0.01 -0.26 0.26 0.09 -0.06 0.02 0.02 21 1 0.05 -0.05 -0.01 -0.21 0.02 0.12 -0.02 0.03 0.01 22 1 0.19 -0.12 -0.45 -0.03 0.01 0.03 -0.16 0.11 0.41 23 1 -0.19 0.12 -0.45 -0.03 0.01 -0.03 0.16 -0.11 0.41 24 1 -0.09 0.03 -0.01 -0.26 0.26 -0.09 0.06 -0.02 0.02 25 1 -0.05 0.05 -0.01 -0.21 0.02 -0.12 0.02 -0.03 0.01 26 1 -0.01 0.00 0.00 -0.08 0.14 -0.12 -0.01 0.01 0.00 27 1 0.01 0.00 0.00 -0.08 0.14 0.12 0.01 -0.01 0.00 28 1 0.00 0.00 0.02 -0.06 0.23 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 1465.9891 1512.0944 1514.5233 Red. masses -- 1.2221 1.0952 1.0729 Frc consts -- 1.5475 1.4754 1.4500 IR Inten -- 8.7643 0.2708 0.0400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.01 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.04 5 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.01 0.00 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 -0.01 0.00 -0.01 -0.01 0.00 0.04 -0.01 0.00 0.04 11 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.08 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.04 0.04 0.03 -0.20 0.29 0.02 -0.20 0.29 15 1 -0.05 0.04 0.04 0.00 0.24 0.26 -0.01 0.24 0.26 16 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 17 1 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.01 18 1 -0.05 0.04 -0.04 0.00 0.24 -0.26 0.01 -0.24 0.26 19 1 -0.08 -0.04 -0.04 0.03 -0.20 -0.29 -0.02 0.20 0.29 20 1 0.07 -0.07 -0.02 0.15 0.17 0.26 -0.13 -0.18 -0.26 21 1 0.04 0.00 -0.04 -0.08 -0.19 0.28 0.09 0.18 -0.28 22 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 23 1 0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 24 1 0.07 -0.07 0.02 0.15 0.17 -0.26 0.13 0.18 -0.26 25 1 0.04 0.00 0.04 -0.08 -0.19 -0.28 -0.09 -0.18 -0.28 26 1 -0.42 0.30 -0.16 0.03 0.02 -0.02 -0.09 0.01 0.01 27 1 -0.42 0.30 0.16 0.03 0.02 0.02 0.09 -0.01 0.01 28 1 -0.14 0.56 0.00 0.01 -0.06 0.00 0.00 0.00 0.13 58 59 60 A A A Frequencies -- 1526.2296 1530.9209 1540.1021 Red. masses -- 1.0701 1.0931 1.0516 Frc consts -- 1.4687 1.5094 1.4696 IR Inten -- 19.8765 0.8620 0.1814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.00 0.03 0.00 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 0.00 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 -0.02 5 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 7 6 0.01 0.00 0.04 -0.01 0.00 -0.03 0.00 0.00 -0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 12 6 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 0.05 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.17 -0.24 -0.09 0.16 -0.23 0.02 -0.11 0.16 15 1 0.00 -0.20 -0.22 -0.03 -0.20 -0.21 -0.01 0.13 0.14 16 1 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 17 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 18 1 0.00 0.20 -0.22 -0.03 -0.20 0.21 0.01 -0.13 0.14 19 1 0.05 -0.17 -0.24 -0.09 0.16 0.23 -0.02 0.11 0.16 20 1 -0.15 -0.18 -0.27 0.17 0.14 0.24 0.04 0.03 0.06 21 1 0.09 0.19 -0.28 -0.05 -0.19 0.25 -0.02 -0.04 0.06 22 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 24 1 0.15 0.18 -0.27 0.17 0.14 -0.24 -0.04 -0.03 0.06 25 1 -0.09 -0.19 -0.28 -0.05 -0.19 -0.25 0.02 0.04 0.06 26 1 0.18 0.00 -0.02 -0.16 -0.20 0.18 0.44 -0.01 -0.05 27 1 -0.18 0.00 -0.02 -0.16 -0.20 -0.18 -0.44 0.01 -0.05 28 1 0.00 0.00 -0.28 -0.04 0.19 0.00 0.00 0.00 -0.66 61 62 63 A A A Frequencies -- 1544.5902 1752.8788 1765.5135 Red. masses -- 1.0823 6.0425 6.1835 Frc consts -- 1.5214 10.9389 11.3560 IR Inten -- 1.6901 4.0727 2.8497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.01 2 6 0.00 0.00 0.01 -0.06 0.00 0.46 0.01 0.00 -0.09 3 6 0.00 0.00 -0.01 -0.06 0.00 -0.46 0.01 0.00 0.09 4 6 -0.01 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.01 5 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 7 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 8 6 0.00 0.00 0.00 -0.01 0.01 0.09 -0.05 0.03 0.47 9 6 0.00 0.00 0.00 -0.01 0.01 -0.09 -0.05 0.03 -0.47 10 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 11 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.10 0.14 0.17 0.08 -0.15 -0.03 -0.02 0.04 15 1 0.03 0.12 0.13 0.19 -0.07 -0.15 -0.03 0.02 0.03 16 1 0.01 0.00 -0.01 0.35 0.03 -0.14 -0.07 -0.01 0.03 17 1 0.01 0.00 0.01 0.35 0.03 0.14 -0.07 -0.01 -0.03 18 1 0.03 0.12 -0.13 0.19 -0.07 0.15 -0.03 0.02 -0.03 19 1 0.06 -0.10 -0.14 0.17 0.08 0.15 -0.03 -0.02 -0.04 20 1 -0.09 -0.05 -0.10 0.02 -0.03 -0.02 0.12 -0.16 -0.14 21 1 0.01 0.08 -0.10 0.04 -0.01 -0.03 0.18 -0.03 -0.14 22 1 -0.01 0.00 0.01 0.06 -0.04 -0.02 0.29 -0.19 -0.13 23 1 -0.01 0.00 -0.01 0.06 -0.04 0.02 0.29 -0.19 0.13 24 1 -0.09 -0.05 0.10 0.02 -0.03 0.02 0.12 -0.16 0.14 25 1 0.01 0.08 0.10 0.04 -0.01 0.03 0.18 -0.03 0.14 26 1 -0.21 -0.42 0.35 0.02 0.01 -0.01 0.00 0.00 0.00 27 1 -0.21 -0.42 -0.35 0.02 0.01 0.01 0.00 0.00 0.00 28 1 -0.07 0.31 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3000.7005 3000.9821 3012.4314 Red. masses -- 1.0636 1.0638 1.0608 Frc consts -- 5.6426 5.6449 5.6720 IR Inten -- 5.4527 42.5684 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.02 -0.05 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.00 -0.02 -0.05 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.04 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 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.23 -0.13 -0.01 0.24 0.13 0.00 -0.02 -0.02 15 1 -0.06 0.49 -0.41 0.06 -0.49 0.40 0.02 -0.12 0.10 16 1 0.03 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 17 1 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.06 0.49 0.41 -0.06 0.49 0.40 0.02 -0.12 -0.10 19 1 0.01 -0.23 0.13 0.01 -0.24 0.13 0.00 -0.02 0.02 20 1 0.04 0.07 -0.06 0.04 0.06 -0.06 0.15 0.27 -0.23 21 1 -0.05 -0.07 -0.05 -0.04 -0.07 -0.05 -0.26 -0.40 -0.31 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 24 1 0.04 0.07 0.06 -0.04 -0.06 -0.06 0.15 0.27 0.23 25 1 -0.05 -0.07 0.05 0.04 0.07 -0.05 -0.26 -0.40 0.31 26 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 27 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 28 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 3013.2910 3032.1737 3032.4968 Red. masses -- 1.0608 1.0961 1.0959 Frc consts -- 5.6750 5.9375 5.9376 IR Inten -- 83.3291 9.5239 2.8169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.05 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.05 0.02 0.03 0.00 -0.02 -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 0.01 0.01 -0.05 0.02 0.03 0.00 0.02 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.03 -0.02 -0.03 0.44 0.30 -0.03 0.45 0.30 15 1 0.01 -0.12 0.10 -0.02 0.15 -0.15 -0.02 0.16 -0.15 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 0.12 0.10 -0.02 0.15 0.15 0.02 -0.16 -0.15 19 1 0.00 0.03 -0.02 -0.03 0.44 -0.30 0.03 -0.45 0.30 20 1 -0.16 -0.29 0.25 -0.11 -0.19 0.19 0.10 0.17 -0.16 21 1 0.25 0.39 0.30 -0.13 -0.20 -0.17 0.13 0.20 0.17 22 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.16 0.29 0.25 -0.11 -0.19 -0.19 -0.10 -0.17 -0.16 25 1 -0.25 -0.39 0.30 -0.13 -0.20 0.17 -0.13 -0.20 0.17 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3044.6796 3045.5004 3061.6918 Red. masses -- 1.0949 1.0937 1.0357 Frc consts -- 5.9803 5.9767 5.7200 IR Inten -- 8.9860 71.0501 26.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 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 0.03 0.05 -0.01 0.03 0.04 -0.01 0.00 0.00 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 -0.03 -0.05 -0.01 0.03 0.04 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.30 0.20 0.02 -0.32 -0.21 0.00 0.00 0.00 15 1 -0.01 0.09 -0.09 0.01 -0.09 0.09 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 -0.09 -0.09 0.01 -0.09 -0.09 0.00 0.01 0.01 19 1 0.02 -0.30 0.20 0.02 -0.32 0.21 0.00 0.00 0.00 20 1 -0.19 -0.34 0.32 -0.19 -0.34 0.32 0.00 0.00 0.00 21 1 -0.14 -0.21 -0.19 -0.12 -0.19 -0.17 0.00 0.01 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.19 0.34 0.32 -0.19 -0.34 -0.32 0.00 0.00 0.00 25 1 0.14 0.21 -0.19 -0.12 -0.19 0.17 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.35 0.52 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.35 -0.52 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.15 0.00 73 74 75 A A A Frequencies -- 3129.5020 3156.6664 3157.4540 Red. masses -- 1.1004 1.0833 1.0980 Frc consts -- 6.3495 6.3601 6.4495 IR Inten -- 13.1332 8.6023 2.4160 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 -0.05 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.09 0.00 0.00 0.00 -0.08 -0.05 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.61 0.04 0.35 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.61 -0.04 0.35 -0.01 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.12 0.41 0.56 0.00 0.00 0.00 0.03 0.17 0.26 27 1 -0.12 -0.41 0.56 0.00 0.00 0.00 0.03 0.17 -0.26 28 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.85 0.27 0.00 76 77 78 A A A Frequencies -- 3158.0111 3182.6897 3184.6121 Red. masses -- 1.0832 1.0977 1.0980 Frc consts -- 6.3649 6.5515 6.5607 IR Inten -- 9.4056 72.8020 39.7900 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 -0.05 0.00 -0.04 0.01 0.00 0.01 3 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.03 -0.03 -0.01 0.01 -0.01 -0.04 0.03 -0.04 9 6 0.04 -0.03 -0.03 -0.01 0.01 0.01 -0.04 0.03 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.60 0.04 0.34 -0.12 -0.01 -0.07 17 1 0.00 0.00 0.00 0.60 0.04 -0.34 -0.12 -0.01 0.07 18 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 21 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 22 1 0.52 -0.33 0.35 0.10 -0.06 0.07 0.50 -0.32 0.34 23 1 -0.52 0.33 0.35 0.10 -0.06 -0.07 0.50 -0.32 -0.34 24 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 25 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 194.08623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1779.519462653.799133048.03405 X 0.99728 -0.07369 0.00000 Y 0.07369 0.99728 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) 0.04867 0.03264 0.02842 Rotational constants (GHZ): 1.01417 0.68006 0.59210 Zero-point vibrational energy 633711.7 (Joules/Mol) 151.46074 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.33 147.93 206.99 229.18 277.63 (Kelvin) 289.29 355.57 392.76 509.33 513.62 535.89 546.82 559.55 636.97 686.07 760.97 850.60 881.72 913.73 974.64 978.17 1011.21 1191.90 1227.80 1281.60 1292.26 1375.71 1381.91 1394.93 1443.11 1452.83 1484.37 1485.58 1498.28 1536.62 1556.49 1620.26 1636.42 1678.46 1695.59 1740.68 1792.04 1799.20 1808.68 1826.79 1868.28 1880.85 1982.64 1988.75 2008.41 2024.21 2084.15 2086.92 2092.44 2109.23 2175.56 2179.06 2195.90 2202.65 2215.86 2222.32 2522.00 2540.18 4317.33 4317.74 4334.21 4335.45 4362.62 4363.08 4380.61 4381.79 4405.09 4502.65 4541.73 4542.87 4543.67 4579.17 4581.94 Zero-point correction= 0.241368 (Hartree/Particle) Thermal correction to Energy= 0.253154 Thermal correction to Enthalpy= 0.254099 Thermal correction to Gibbs Free Energy= 0.204171 Sum of electronic and zero-point Energies= -926.068076 Sum of electronic and thermal Energies= -926.056289 Sum of electronic and thermal Enthalpies= -926.055345 Sum of electronic and thermal Free Energies= -926.105273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.857 47.165 105.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.695 Rotational 0.889 2.981 31.043 Vibrational 157.079 41.203 32.344 Vibration 1 0.599 1.966 4.047 Vibration 2 0.605 1.947 3.400 Vibration 3 0.616 1.909 2.752 Vibration 4 0.621 1.892 2.558 Vibration 5 0.635 1.850 2.199 Vibration 6 0.638 1.838 2.123 Vibration 7 0.661 1.768 1.751 Vibration 8 0.676 1.723 1.577 Vibration 9 0.730 1.567 1.148 Vibration 10 0.732 1.561 1.135 Vibration 11 0.744 1.529 1.070 Vibration 12 0.750 1.513 1.039 Vibration 13 0.757 1.494 1.004 Vibration 14 0.802 1.377 0.818 Vibration 15 0.833 1.301 0.719 Vibration 16 0.884 1.186 0.590 Vibration 17 0.949 1.051 0.465 Vibration 18 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.122518D-93 -93.911801 -216.239914 Total V=0 0.128693D+18 17.109556 39.396209 Vib (Bot) 0.848808-108 -108.071190 -248.843112 Vib (Bot) 1 0.278925D+01 0.445488 1.025774 Vib (Bot) 2 0.199490D+01 0.299922 0.690596 Vib (Bot) 3 0.141192D+01 0.149809 0.344949 Vib (Bot) 4 0.126946D+01 0.103620 0.238593 Vib (Bot) 5 0.103607D+01 0.015390 0.035437 Vib (Bot) 6 0.991297D+00 -0.003796 -0.008741 Vib (Bot) 7 0.790819D+00 -0.101923 -0.234687 Vib (Bot) 8 0.706875D+00 -0.150657 -0.346902 Vib (Bot) 9 0.519827D+00 -0.284141 -0.654260 Vib (Bot) 10 0.514476D+00 -0.288635 -0.664606 Vib (Bot) 11 0.487979D+00 -0.311599 -0.717483 Vib (Bot) 12 0.475705D+00 -0.322662 -0.742957 Vib (Bot) 13 0.461986D+00 -0.335371 -0.772221 Vib (Bot) 14 0.389635D+00 -0.409342 -0.942545 Vib (Bot) 15 0.351684D+00 -0.453848 -1.045023 Vib (Bot) 16 0.302689D+00 -0.519003 -1.195049 Vib (Bot) 17 0.254857D+00 -0.593704 -1.367054 Vib (Bot) 18 0.240436D+00 -0.619001 -1.425303 Vib (V=0) 0.891594D+03 2.950167 6.793011 Vib (V=0) 1 0.333371D+01 0.522928 1.204087 Vib (V=0) 2 0.255661D+01 0.407664 0.938682 Vib (V=0) 3 0.199784D+01 0.300560 0.692064 Vib (V=0) 4 0.186438D+01 0.270534 0.622929 Vib (V=0) 5 0.165041D+01 0.217592 0.501025 Vib (V=0) 6 0.161026D+01 0.206895 0.476394 Vib (V=0) 7 0.143563D+01 0.157041 0.361600 Vib (V=0) 8 0.136584D+01 0.135399 0.311767 Vib (V=0) 9 0.122126D+01 0.086809 0.199885 Vib (V=0) 10 0.121742D+01 0.085439 0.196730 Vib (V=0) 11 0.119866D+01 0.078695 0.181203 Vib (V=0) 12 0.119014D+01 0.075599 0.174072 Vib (V=0) 13 0.118076D+01 0.072161 0.166156 Vib (V=0) 14 0.113389D+01 0.054571 0.125653 Vib (V=0) 15 0.111129D+01 0.045829 0.105526 Vib (V=0) 16 0.108448D+01 0.035223 0.081104 Vib (V=0) 17 0.106121D+01 0.025800 0.059406 Vib (V=0) 18 0.105481D+01 0.023172 0.053356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106279D+09 8.026447 18.481578 Rotational 0.135813D+07 6.132942 14.121620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010523 -0.000002307 0.000007227 2 6 -0.000001923 -0.000001625 0.000006124 3 6 -0.000000936 0.000005463 0.000003427 4 6 -0.000009114 0.000008891 0.000002938 5 6 0.000020630 -0.000025301 -0.000045913 6 6 0.000021718 -0.000015889 -0.000048853 7 6 -0.000015729 0.000003204 0.000038174 8 6 0.000008228 0.000011116 -0.000020324 9 6 0.000003324 -0.000022935 -0.000007973 10 6 -0.000011865 0.000025302 0.000030174 11 6 -0.000021187 0.000036517 0.000093344 12 6 0.000008763 -0.000017867 -0.000047286 13 17 0.000011249 -0.000006036 -0.000013862 14 1 -0.000000735 0.000001440 -0.000001294 15 1 0.000000783 -0.000001357 -0.000001990 16 1 0.000001046 0.000001035 -0.000002802 17 1 0.000000469 -0.000002777 -0.000001428 18 1 0.000000983 -0.000000374 -0.000002384 19 1 -0.000001327 -0.000001786 -0.000000082 20 1 -0.000000982 0.000004702 -0.000001471 21 1 0.000000728 -0.000001947 -0.000003656 22 1 0.000000255 -0.000001932 0.000003322 23 1 0.000000929 0.000003464 0.000001391 24 1 -0.000002194 -0.000004274 0.000001971 25 1 0.000001136 -0.000000888 -0.000003967 26 1 -0.000001137 0.000001262 0.000005155 27 1 -0.000000896 0.000002708 0.000004980 28 1 -0.000001691 0.000002190 0.000005057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093344 RMS 0.000017272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034965 RMS 0.000005553 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 --- 0.00062 0.00155 0.00199 0.00358 0.00568 Eigenvalues --- 0.01518 0.01550 0.01588 0.01820 0.01848 Eigenvalues --- 0.01941 0.03108 0.03162 0.03559 0.03676 Eigenvalues --- 0.03952 0.04231 0.04303 0.04479 0.04699 Eigenvalues --- 0.04721 0.04836 0.04931 0.04947 0.05198 Eigenvalues --- 0.07295 0.07813 0.08389 0.08569 0.08813 Eigenvalues --- 0.08883 0.10153 0.10169 0.10358 0.11358 Eigenvalues --- 0.11950 0.12186 0.12816 0.12979 0.13005 Eigenvalues --- 0.13278 0.13816 0.14977 0.16579 0.16895 Eigenvalues --- 0.17685 0.18798 0.18997 0.19478 0.20433 Eigenvalues --- 0.22102 0.25870 0.26002 0.26569 0.27553 Eigenvalues --- 0.28286 0.30393 0.30597 0.31133 0.31180 Eigenvalues --- 0.31579 0.31974 0.32073 0.32447 0.32864 Eigenvalues --- 0.33352 0.33365 0.33589 0.33639 0.34094 Eigenvalues --- 0.34580 0.35422 0.35595 0.35620 0.35663 Eigenvalues --- 0.35663 0.59210 0.60363 Angle between quadratic step and forces= 74.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030022 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84901 0.00000 0.00000 -0.00001 -0.00001 2.84900 R2 2.90589 0.00001 0.00000 0.00006 0.00006 2.90595 R3 2.07853 0.00000 0.00000 0.00001 0.00001 2.07854 R4 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 R5 2.52872 0.00000 0.00000 -0.00001 -0.00001 2.52871 R6 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R7 2.84901 0.00000 0.00000 -0.00001 -0.00001 2.84900 R8 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R9 2.90589 0.00001 0.00000 0.00006 0.00006 2.90595 R10 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 R11 2.07853 0.00000 0.00000 0.00001 0.00001 2.07854 R12 2.93780 0.00000 0.00000 -0.00007 -0.00007 2.93773 R13 2.90173 -0.00002 0.00000 -0.00011 -0.00011 2.90162 R14 2.88030 0.00001 0.00000 0.00009 0.00009 2.88040 R15 2.90173 -0.00002 0.00000 -0.00011 -0.00011 2.90162 R16 2.88031 0.00001 0.00000 0.00009 0.00009 2.88040 R17 2.84535 0.00002 0.00000 0.00009 0.00009 2.84544 R18 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 R19 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 R20 2.52369 -0.00001 0.00000 -0.00001 -0.00001 2.52368 R21 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R22 2.84535 0.00002 0.00000 0.00009 0.00009 2.84544 R23 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R24 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 R25 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 R26 2.85807 -0.00003 0.00000 -0.00018 -0.00018 2.85790 R27 3.58955 0.00001 0.00000 0.00019 0.00019 3.58974 R28 2.06903 0.00000 0.00000 0.00001 0.00001 2.06904 R29 2.06903 0.00000 0.00000 0.00001 0.00001 2.06904 R30 2.06403 0.00000 0.00000 0.00001 0.00001 2.06404 A1 2.02584 0.00000 0.00000 0.00006 0.00006 2.02591 A2 1.88039 0.00000 0.00000 -0.00001 -0.00001 1.88038 A3 1.91293 0.00000 0.00000 0.00002 0.00002 1.91295 A4 1.88800 0.00000 0.00000 -0.00002 -0.00002 1.88798 A5 1.91307 0.00000 0.00000 -0.00005 -0.00005 1.91301 A6 1.83342 0.00000 0.00000 -0.00001 -0.00001 1.83341 A7 2.17644 0.00000 0.00000 -0.00004 -0.00004 2.17640 A8 2.01935 0.00000 0.00000 -0.00001 -0.00001 2.01934 A9 2.08733 0.00000 0.00000 0.00005 0.00005 2.08738 A10 2.17644 0.00000 0.00000 -0.00004 -0.00004 2.17640 A11 2.08733 0.00000 0.00000 0.00005 0.00005 2.08738 A12 2.01935 0.00000 0.00000 -0.00001 -0.00001 2.01934 A13 2.02584 0.00000 0.00000 0.00006 0.00006 2.02591 A14 1.91293 0.00000 0.00000 0.00002 0.00002 1.91295 A15 1.88039 0.00000 0.00000 -0.00001 -0.00001 1.88038 A16 1.91307 0.00000 0.00000 -0.00006 -0.00006 1.91301 A17 1.88800 0.00000 0.00000 -0.00002 -0.00002 1.88798 A18 1.83342 0.00000 0.00000 -0.00001 -0.00001 1.83341 A19 2.08032 0.00000 0.00000 -0.00004 -0.00004 2.08028 A20 1.97144 0.00000 0.00000 -0.00003 -0.00003 1.97141 A21 2.04176 -0.00001 0.00000 -0.00008 -0.00008 2.04168 A22 2.07942 0.00000 0.00000 0.00005 0.00005 2.07947 A23 2.08297 0.00001 0.00000 0.00011 0.00011 2.08308 A24 2.08031 0.00000 0.00000 -0.00004 -0.00004 2.08028 A25 1.97144 0.00000 0.00000 -0.00003 -0.00003 1.97141 A26 2.04175 -0.00001 0.00000 -0.00008 -0.00008 2.04168 A27 2.07942 0.00000 0.00000 0.00005 0.00005 2.07947 A28 2.08298 0.00001 0.00000 0.00010 0.00010 2.08308 A29 2.02509 0.00000 0.00000 -0.00002 -0.00002 2.02507 A30 1.88973 0.00000 0.00000 -0.00003 -0.00003 1.88971 A31 1.90429 0.00000 0.00000 0.00009 0.00009 1.90438 A32 1.88758 0.00000 0.00000 -0.00005 -0.00005 1.88753 A33 1.90501 0.00000 0.00000 -0.00002 -0.00002 1.90499 A34 1.84353 0.00000 0.00000 0.00003 0.00003 1.84356 A35 2.17656 0.00000 0.00000 0.00000 0.00000 2.17656 A36 2.01734 0.00000 0.00000 -0.00004 -0.00004 2.01730 A37 2.08924 0.00001 0.00000 0.00004 0.00004 2.08928 A38 2.17656 0.00000 0.00000 0.00000 0.00000 2.17656 A39 2.08924 0.00001 0.00000 0.00004 0.00004 2.08928 A40 2.01734 0.00000 0.00000 -0.00004 -0.00004 2.01730 A41 2.02509 0.00000 0.00000 -0.00002 -0.00002 2.02507 A42 1.88974 0.00000 0.00000 -0.00003 -0.00003 1.88971 A43 1.90429 0.00000 0.00000 0.00009 0.00009 1.90438 A44 1.88758 0.00000 0.00000 -0.00005 -0.00005 1.88753 A45 1.90501 0.00000 0.00000 -0.00002 -0.00002 1.90499 A46 1.84353 0.00000 0.00000 0.00003 0.00003 1.84356 A47 2.17280 0.00001 0.00000 0.00018 0.00018 2.17298 A48 2.04428 -0.00001 0.00000 -0.00016 -0.00016 2.04413 A49 2.17280 0.00001 0.00000 0.00018 0.00018 2.17298 A50 2.04429 -0.00001 0.00000 -0.00016 -0.00016 2.04413 A51 1.86425 0.00001 0.00000 0.00000 0.00000 1.86425 A52 1.92745 0.00000 0.00000 0.00005 0.00005 1.92750 A53 1.92745 0.00001 0.00000 0.00005 0.00005 1.92750 A54 1.94054 0.00000 0.00000 0.00005 0.00005 1.94058 A55 1.88200 0.00000 0.00000 -0.00004 -0.00004 1.88196 A56 1.89243 -0.00001 0.00000 -0.00006 -0.00006 1.89237 A57 1.89243 -0.00001 0.00000 -0.00006 -0.00006 1.89237 D1 -0.03740 0.00000 0.00000 -0.00044 -0.00044 -0.03784 D2 3.11635 0.00000 0.00000 -0.00037 -0.00037 3.11598 D3 2.08152 0.00000 0.00000 -0.00043 -0.00043 2.08109 D4 -1.04792 0.00000 0.00000 -0.00035 -0.00035 -1.04827 D5 -2.21579 0.00000 0.00000 -0.00043 -0.00043 -2.21623 D6 0.93796 0.00000 0.00000 -0.00036 -0.00036 0.93760 D7 0.03523 0.00000 0.00000 0.00041 0.00041 0.03564 D8 2.60784 0.00000 0.00000 0.00040 0.00040 2.60824 D9 -1.15541 0.00000 0.00000 0.00042 0.00042 -1.15500 D10 -2.07964 0.00000 0.00000 0.00039 0.00039 -2.07925 D11 0.49297 0.00000 0.00000 0.00037 0.00037 0.49335 D12 3.01291 0.00000 0.00000 0.00039 0.00039 3.01330 D13 2.21354 0.00000 0.00000 0.00045 0.00045 2.21399 D14 -1.49703 0.00000 0.00000 0.00043 0.00043 -1.49660 D15 1.02290 0.00000 0.00000 0.00045 0.00045 1.02335 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12899 0.00000 0.00000 0.00008 0.00008 -3.12892 D18 3.12899 0.00000 0.00000 -0.00007 -0.00007 3.12892 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.03741 0.00000 0.00000 0.00044 0.00044 0.03784 D21 2.21580 0.00000 0.00000 0.00043 0.00043 2.21623 D22 -2.08151 0.00000 0.00000 0.00042 0.00042 -2.08109 D23 -3.11635 0.00000 0.00000 0.00036 0.00036 -3.11598 D24 -0.93795 0.00000 0.00000 0.00036 0.00036 -0.93760 D25 1.04792 0.00000 0.00000 0.00035 0.00035 1.04827 D26 -0.03523 0.00000 0.00000 -0.00041 -0.00041 -0.03564 D27 -2.60785 0.00000 0.00000 -0.00039 -0.00039 -2.60823 D28 1.15542 0.00000 0.00000 -0.00042 -0.00042 1.15500 D29 -2.21355 0.00000 0.00000 -0.00044 -0.00044 -2.21399 D30 1.49702 0.00000 0.00000 -0.00042 -0.00042 1.49660 D31 -1.02290 0.00000 0.00000 -0.00045 -0.00045 -1.02335 D32 2.07963 0.00000 0.00000 -0.00039 -0.00039 2.07925 D33 -0.49299 0.00000 0.00000 -0.00036 -0.00036 -0.49335 D34 -3.01291 0.00000 0.00000 -0.00039 -0.00039 -3.01330 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.53751 0.00000 0.00000 0.00005 0.00005 -2.53746 D37 2.53752 0.00000 0.00000 -0.00006 -0.00006 2.53746 D38 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D39 2.50633 0.00000 0.00000 0.00028 0.00028 2.50661 D40 0.38124 0.00000 0.00000 0.00038 0.00038 0.38162 D41 -1.61706 0.00000 0.00000 0.00031 0.00031 -1.61675 D42 -0.06661 0.00000 0.00000 0.00033 0.00033 -0.06627 D43 -2.19170 0.00000 0.00000 0.00044 0.00044 -2.19127 D44 2.09318 0.00000 0.00000 0.00036 0.00036 2.09355 D45 -1.27301 -0.00001 0.00000 0.00024 0.00024 -1.27278 D46 2.88508 0.00000 0.00000 0.00034 0.00034 2.88541 D47 0.88678 -0.00001 0.00000 0.00027 0.00027 0.88704 D48 0.07855 0.00000 0.00000 0.00013 0.00013 0.07869 D49 2.49194 0.00001 0.00000 0.00015 0.00015 2.49209 D50 -2.40038 0.00000 0.00000 0.00016 0.00016 -2.40022 D51 0.01301 0.00001 0.00000 0.00018 0.00018 0.01319 D52 -2.50634 0.00000 0.00000 -0.00027 -0.00027 -2.50661 D53 -0.38124 0.00000 0.00000 -0.00038 -0.00038 -0.38162 D54 1.61706 0.00000 0.00000 -0.00030 -0.00030 1.61675 D55 0.06659 0.00000 0.00000 -0.00032 -0.00032 0.06627 D56 2.19169 0.00000 0.00000 -0.00042 -0.00042 2.19127 D57 -2.09319 0.00000 0.00000 -0.00035 -0.00035 -2.09355 D58 1.27300 0.00001 0.00000 -0.00022 -0.00022 1.27278 D59 -2.88509 0.00000 0.00000 -0.00033 -0.00033 -2.88542 D60 -0.88679 0.00001 0.00000 -0.00025 -0.00025 -0.88704 D61 -0.07855 0.00000 0.00000 -0.00014 -0.00014 -0.07869 D62 -2.49195 -0.00001 0.00000 -0.00014 -0.00014 -2.49210 D63 2.40039 0.00000 0.00000 -0.00017 -0.00017 2.40022 D64 -0.01302 -0.00001 0.00000 -0.00018 -0.00018 -0.01319 D65 0.07077 0.00000 0.00000 -0.00035 -0.00035 0.07042 D66 -3.08187 0.00000 0.00000 -0.00035 -0.00035 -3.08221 D67 2.19701 0.00000 0.00000 -0.00044 -0.00044 2.19657 D68 -0.95563 0.00000 0.00000 -0.00044 -0.00044 -0.95606 D69 -2.08864 0.00000 0.00000 -0.00044 -0.00044 -2.08908 D70 1.04191 0.00000 0.00000 -0.00043 -0.00043 1.04147 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.13012 0.00000 0.00000 0.00001 0.00001 3.13013 D73 -3.13012 0.00000 0.00000 -0.00001 -0.00001 -3.13013 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.07076 0.00000 0.00000 0.00035 0.00035 -0.07042 D76 -2.19701 0.00000 0.00000 0.00044 0.00044 -2.19656 D77 2.08865 0.00000 0.00000 0.00044 0.00044 2.08908 D78 3.08187 0.00000 0.00000 0.00034 0.00034 3.08221 D79 0.95563 0.00000 0.00000 0.00043 0.00043 0.95606 D80 -1.04190 0.00000 0.00000 0.00043 0.00043 -1.04147 D81 1.43441 0.00000 0.00000 -0.00007 -0.00007 1.43434 D82 -2.76871 0.00000 0.00000 -0.00005 -0.00005 -2.76877 D83 -0.66715 0.00000 0.00000 -0.00006 -0.00006 -0.66721 D84 2.76873 0.00000 0.00000 0.00004 0.00004 2.76877 D85 -1.43439 0.00000 0.00000 0.00005 0.00005 -1.43434 D86 0.66717 0.00000 0.00000 0.00004 0.00004 0.66721 D87 -1.04002 0.00000 0.00000 -0.00002 -0.00002 -1.04004 D88 1.04005 0.00000 0.00000 -0.00001 -0.00001 1.04004 D89 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.007711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0999 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1025 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3381 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5076 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5377 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1025 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0999 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5355 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5242 -DE/DX = 0.0 ! ! R15 R(6,10) 1.5355 -DE/DX = 0.0 ! ! R16 R(6,11) 1.5242 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5057 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0995 -DE/DX = 0.0 ! ! R19 R(7,21) 1.1013 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3355 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0884 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5057 -DE/DX = 0.0 ! ! R23 R(9,23) 1.0884 -DE/DX = 0.0 ! ! R24 R(10,24) 1.0995 -DE/DX = 0.0 ! ! R25 R(10,25) 1.1013 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5124 -DE/DX = 0.0 ! ! R27 R(11,13) 1.8995 -DE/DX = 0.0 ! ! R28 R(12,26) 1.0949 -DE/DX = 0.0 ! ! R29 R(12,27) 1.0949 -DE/DX = 0.0 ! ! R30 R(12,28) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0723 -DE/DX = 0.0 ! ! A2 A(2,1,14) 107.7382 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6026 -DE/DX = 0.0 ! ! A4 A(6,1,14) 108.1742 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.6107 -DE/DX = 0.0 ! ! A6 A(14,1,15) 105.0471 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7006 -DE/DX = 0.0 ! ! A8 A(1,2,16) 115.7003 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.5955 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7006 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5955 -DE/DX = 0.0 ! ! A12 A(4,3,17) 115.7003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.0722 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.6027 -DE/DX = 0.0 ! ! A15 A(3,4,19) 107.7382 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.6107 -DE/DX = 0.0 ! ! A17 A(5,4,19) 108.1742 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.0472 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.1933 -DE/DX = 0.0 ! ! A20 A(4,5,7) 112.9553 -DE/DX = 0.0 ! ! A21 A(4,5,11) 116.984 -DE/DX = 0.0 ! ! A22 A(6,5,7) 119.1418 -DE/DX = 0.0 ! ! A23 A(7,5,11) 119.3456 -DE/DX = 0.0 ! ! A24 A(1,6,5) 119.1932 -DE/DX = 0.0 ! ! A25 A(1,6,10) 112.9553 -DE/DX = 0.0 ! ! A26 A(1,6,11) 116.9839 -DE/DX = 0.0 ! ! A27 A(5,6,10) 119.1417 -DE/DX = 0.0 ! ! A28 A(10,6,11) 119.346 -DE/DX = 0.0 ! ! A29 A(5,7,8) 116.0291 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.2738 -DE/DX = 0.0 ! ! A31 A(5,7,21) 109.1075 -DE/DX = 0.0 ! ! A32 A(8,7,20) 108.1503 -DE/DX = 0.0 ! ! A33 A(8,7,21) 109.1491 -DE/DX = 0.0 ! ! A34 A(20,7,21) 105.6263 -DE/DX = 0.0 ! ! A35 A(7,8,9) 124.7077 -DE/DX = 0.0 ! ! A36 A(7,8,22) 115.5848 -DE/DX = 0.0 ! ! A37 A(9,8,22) 119.7044 -DE/DX = 0.0 ! ! A38 A(8,9,10) 124.7077 -DE/DX = 0.0 ! ! A39 A(8,9,23) 119.7044 -DE/DX = 0.0 ! ! A40 A(10,9,23) 115.5848 -DE/DX = 0.0 ! ! A41 A(6,10,9) 116.0292 -DE/DX = 0.0 ! ! A42 A(6,10,24) 108.2738 -DE/DX = 0.0 ! ! A43 A(6,10,25) 109.1075 -DE/DX = 0.0 ! ! A44 A(9,10,24) 108.1503 -DE/DX = 0.0 ! ! A45 A(9,10,25) 109.1491 -DE/DX = 0.0 ! ! A46 A(24,10,25) 105.6263 -DE/DX = 0.0 ! ! A47 A(5,11,12) 124.4923 -DE/DX = 0.0 ! ! A48 A(5,11,13) 117.1286 -DE/DX = 0.0 ! ! A49 A(6,11,12) 124.4925 -DE/DX = 0.0 ! ! A50 A(6,11,13) 117.1289 -DE/DX = 0.0 ! ! A51 A(12,11,13) 106.8136 -DE/DX = 0.0 ! ! A52 A(11,12,26) 110.4348 -DE/DX = 0.0 ! ! A53 A(11,12,27) 110.4347 -DE/DX = 0.0 ! ! A54 A(11,12,28) 111.1846 -DE/DX = 0.0 ! ! A55 A(26,12,27) 107.8308 -DE/DX = 0.0 ! ! A56 A(26,12,28) 108.428 -DE/DX = 0.0 ! ! A57 A(27,12,28) 108.428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.1431 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 178.5536 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 119.2622 -DE/DX = 0.0 ! ! D4 D(14,1,2,16) -60.0411 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -126.9557 -DE/DX = 0.0 ! ! D6 D(15,1,2,16) 53.741 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0183 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 149.4181 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -66.2004 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -119.1545 -DE/DX = 0.0 ! ! D11 D(14,1,6,10) 28.2454 -DE/DX = 0.0 ! ! D12 D(14,1,6,11) 172.6268 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 126.8266 -DE/DX = 0.0 ! ! D14 D(15,1,6,10) -85.7735 -DE/DX = 0.0 ! ! D15 D(15,1,6,11) 58.608 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -179.278 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) 179.2779 -DE/DX = 0.0 ! ! D19 D(16,2,3,17) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 2.1434 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 126.956 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -119.2618 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -178.5535 -DE/DX = 0.0 ! ! D24 D(17,3,4,18) -53.7408 -DE/DX = 0.0 ! ! D25 D(17,3,4,19) 60.0414 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -2.0185 -DE/DX = 0.0 ! ! D27 D(3,4,5,7) -149.4187 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) 66.2004 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) -126.827 -DE/DX = 0.0 ! ! D30 D(18,4,5,7) 85.7728 -DE/DX = 0.0 ! ! D31 D(18,4,5,11) -58.6081 -DE/DX = 0.0 ! ! D32 D(19,4,5,6) 119.1542 -DE/DX = 0.0 ! ! D33 D(19,4,5,7) -28.246 -DE/DX = 0.0 ! ! D34 D(19,4,5,11) -172.6269 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D36 D(4,5,6,10) -145.3886 -DE/DX = 0.0 ! ! D37 D(7,5,6,1) 145.3891 -DE/DX = 0.0 ! ! D38 D(7,5,6,10) 0.0004 -DE/DX = 0.0 ! ! D39 D(4,5,7,8) 143.6023 -DE/DX = 0.0 ! ! D40 D(4,5,7,20) 21.8432 -DE/DX = 0.0 ! ! D41 D(4,5,7,21) -92.651 -DE/DX = 0.0 ! ! D42 D(6,5,7,8) -3.8163 -DE/DX = 0.0 ! ! D43 D(6,5,7,20) -125.5753 -DE/DX = 0.0 ! ! D44 D(6,5,7,21) 119.9305 -DE/DX = 0.0 ! ! D45 D(11,5,7,8) -72.9383 -DE/DX = 0.0 ! ! D46 D(11,5,7,20) 165.3027 -DE/DX = 0.0 ! ! D47 D(11,5,7,21) 50.8085 -DE/DX = 0.0 ! ! D48 D(4,5,11,12) 4.5007 -DE/DX = 0.0 ! ! D49 D(4,5,11,13) 142.7777 -DE/DX = 0.0 ! ! D50 D(7,5,11,12) -137.5315 -DE/DX = 0.0 ! ! D51 D(7,5,11,13) 0.7455 -DE/DX = 0.0 ! ! D52 D(1,6,10,9) -143.6026 -DE/DX = 0.0 ! ! D53 D(1,6,10,24) -21.8436 -DE/DX = 0.0 ! ! D54 D(1,6,10,25) 92.6506 -DE/DX = 0.0 ! ! D55 D(5,6,10,9) 3.8156 -DE/DX = 0.0 ! ! D56 D(5,6,10,24) 125.5746 -DE/DX = 0.0 ! ! D57 D(5,6,10,25) -119.9311 -DE/DX = 0.0 ! ! D58 D(11,6,10,9) 72.9375 -DE/DX = 0.0 ! ! D59 D(11,6,10,24) -165.3034 -DE/DX = 0.0 ! ! D60 D(11,6,10,25) -50.8092 -DE/DX = 0.0 ! ! D61 D(1,6,11,12) -4.5006 -DE/DX = 0.0 ! ! D62 D(1,6,11,13) -142.7784 -DE/DX = 0.0 ! ! D63 D(10,6,11,12) 137.532 -DE/DX = 0.0 ! ! D64 D(10,6,11,13) -0.7458 -DE/DX = 0.0 ! ! D65 D(5,7,8,9) 4.0549 -DE/DX = 0.0 ! ! D66 D(5,7,8,22) -176.578 -DE/DX = 0.0 ! ! D67 D(20,7,8,9) 125.8794 -DE/DX = 0.0 ! ! D68 D(20,7,8,22) -54.7534 -DE/DX = 0.0 ! ! D69 D(21,7,8,9) -119.6703 -DE/DX = 0.0 ! ! D70 D(21,7,8,22) 59.6969 -DE/DX = 0.0 ! ! D71 D(7,8,9,10) -0.0001 -DE/DX = 0.0 ! ! D72 D(7,8,9,23) 179.3428 -DE/DX = 0.0 ! ! D73 D(22,8,9,10) -179.3429 -DE/DX = 0.0 ! ! D74 D(22,8,9,23) -0.0001 -DE/DX = 0.0 ! ! D75 D(8,9,10,6) -4.0545 -DE/DX = 0.0 ! ! D76 D(8,9,10,24) -125.8791 -DE/DX = 0.0 ! ! D77 D(8,9,10,25) 119.6706 -DE/DX = 0.0 ! ! D78 D(23,9,10,6) 176.5783 -DE/DX = 0.0 ! ! D79 D(23,9,10,24) 54.7537 -DE/DX = 0.0 ! ! D80 D(23,9,10,25) -59.6966 -DE/DX = 0.0 ! ! D81 D(5,11,12,26) 82.1856 -DE/DX = 0.0 ! ! D82 D(5,11,12,27) -158.6356 -DE/DX = 0.0 ! ! D83 D(5,11,12,28) -38.225 -DE/DX = 0.0 ! ! D84 D(6,11,12,26) 158.6365 -DE/DX = 0.0 ! ! D85 D(6,11,12,27) -82.1847 -DE/DX = 0.0 ! ! D86 D(6,11,12,28) 38.2259 -DE/DX = 0.0 ! ! D87 D(13,11,12,26) -59.5886 -DE/DX = 0.0 ! ! D88 D(13,11,12,27) 59.5902 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 14:27:28 2012.