Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67918/Gau-27739.inp -scrdir=/home/scan-user-1/run/67918/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3081436.cx1b/rwf --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 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=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 -0.3031 2.5753 -0.3867 C 0 -1.0948 -2.3536 0.4228 C 0 -1.7005 -1.0306 0.0451 C 0 -0.6859 0.0404 -0.3353 C 0 0.7472 -0.1161 0.1126 C 0 -1.2794 1.4369 -0.467 C 0 1.1364 -1.3404 0.9316 C 0 0.1771 -2.4925 0.8202 C 0 0.968 2.4365 0.0105 C 0 1.5726 1.1254 0.4242 C 0 0.3649 -0.4288 -1.3175 Cl 0 0.8785 0.7007 -2.5662 H 0 -0.6779 3.5798 -0.6491 H 0 -1.7551 -3.2376 0.4057 H 0 -2.3117 -0.6907 0.9132 H 0 -2.3836 -1.1741 -0.8251 H 0 -2.0078 1.603 0.3614 H 0 -1.8487 1.4904 -1.4241 H 0 1.2047 -1.0748 2.0121 H 0 2.1464 -1.6688 0.5905 H 0 0.5425 -3.4885 1.1237 H 0 1.6143 3.3295 0.0672 H 0 1.7232 1.1955 1.5273 H 0 2.5791 1.0068 -0.0405 H 0 0.3934 -1.4235 -1.7565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5019 estimate D2E/DX2 ! ! R2 R(1,9) 1.3389 estimate D2E/DX2 ! ! R3 R(1,13) 1.1038 estimate D2E/DX2 ! ! R4 R(2,3) 1.5033 estimate D2E/DX2 ! ! R5 R(2,8) 1.3398 estimate D2E/DX2 ! ! R6 R(2,14) 1.1035 estimate D2E/DX2 ! ! R7 R(3,4) 1.5235 estimate D2E/DX2 ! ! R8 R(3,15) 1.1148 estimate D2E/DX2 ! ! R9 R(3,16) 1.1156 estimate D2E/DX2 ! ! R10 R(4,5) 1.5096 estimate D2E/DX2 ! ! R11 R(4,6) 1.5231 estimate D2E/DX2 ! ! R12 R(4,11) 1.513 estimate D2E/DX2 ! ! R13 R(5,7) 1.5235 estimate D2E/DX2 ! ! R14 R(5,10) 1.5231 estimate D2E/DX2 ! ! R15 R(5,11) 1.513 estimate D2E/DX2 ! ! R16 R(6,17) 1.1155 estimate D2E/DX2 ! ! R17 R(6,18) 1.1149 estimate D2E/DX2 ! ! R18 R(7,8) 1.5033 estimate D2E/DX2 ! ! R19 R(7,19) 1.1148 estimate D2E/DX2 ! ! R20 R(7,20) 1.1155 estimate D2E/DX2 ! ! R21 R(8,21) 1.1035 estimate D2E/DX2 ! ! R22 R(9,10) 1.5019 estimate D2E/DX2 ! ! R23 R(9,22) 1.1038 estimate D2E/DX2 ! ! R24 R(10,23) 1.1155 estimate D2E/DX2 ! ! R25 R(10,24) 1.1149 estimate D2E/DX2 ! ! R26 R(11,12) 1.7603 estimate D2E/DX2 ! ! R27 R(11,25) 1.0876 estimate D2E/DX2 ! ! A1 A(6,1,9) 123.6705 estimate D2E/DX2 ! ! A2 A(6,1,13) 117.153 estimate D2E/DX2 ! ! A3 A(9,1,13) 119.158 estimate D2E/DX2 ! ! A4 A(3,2,8) 123.249 estimate D2E/DX2 ! ! A5 A(3,2,14) 117.3886 estimate D2E/DX2 ! ! A6 A(8,2,14) 119.3142 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.3981 estimate D2E/DX2 ! ! A8 A(2,3,15) 107.0734 estimate D2E/DX2 ! ! A9 A(2,3,16) 109.2387 estimate D2E/DX2 ! ! A10 A(4,3,15) 110.1953 estimate D2E/DX2 ! ! A11 A(4,3,16) 107.6648 estimate D2E/DX2 ! ! A12 A(15,3,16) 108.1162 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.0287 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.9935 estimate D2E/DX2 ! ! A15 A(3,4,11) 113.9921 estimate D2E/DX2 ! ! A16 A(5,4,6) 119.3821 estimate D2E/DX2 ! ! A17 A(6,4,11) 119.9238 estimate D2E/DX2 ! ! A18 A(4,5,7) 119.0334 estimate D2E/DX2 ! ! A19 A(4,5,10) 119.3847 estimate D2E/DX2 ! ! A20 A(7,5,10) 113.9924 estimate D2E/DX2 ! ! A21 A(7,5,11) 113.9903 estimate D2E/DX2 ! ! A22 A(10,5,11) 119.9198 estimate D2E/DX2 ! ! A23 A(1,6,4) 115.9167 estimate D2E/DX2 ! ! A24 A(1,6,17) 105.7773 estimate D2E/DX2 ! ! A25 A(1,6,18) 109.9663 estimate D2E/DX2 ! ! A26 A(4,6,17) 109.0716 estimate D2E/DX2 ! ! A27 A(4,6,18) 108.4939 estimate D2E/DX2 ! ! A28 A(17,6,18) 107.2735 estimate D2E/DX2 ! ! A29 A(5,7,8) 114.3933 estimate D2E/DX2 ! ! A30 A(5,7,19) 110.1962 estimate D2E/DX2 ! ! A31 A(5,7,20) 107.668 estimate D2E/DX2 ! ! A32 A(8,7,19) 107.0684 estimate D2E/DX2 ! ! A33 A(8,7,20) 109.2382 estimate D2E/DX2 ! ! A34 A(19,7,20) 108.123 estimate D2E/DX2 ! ! A35 A(2,8,7) 123.2521 estimate D2E/DX2 ! ! A36 A(2,8,21) 119.3095 estimate D2E/DX2 ! ! A37 A(7,8,21) 117.3898 estimate D2E/DX2 ! ! A38 A(1,9,10) 123.6678 estimate D2E/DX2 ! ! A39 A(1,9,22) 119.1589 estimate D2E/DX2 ! ! A40 A(10,9,22) 117.1547 estimate D2E/DX2 ! ! A41 A(5,10,9) 115.9172 estimate D2E/DX2 ! ! A42 A(5,10,23) 109.0682 estimate D2E/DX2 ! ! A43 A(5,10,24) 108.4968 estimate D2E/DX2 ! ! A44 A(9,10,23) 105.7757 estimate D2E/DX2 ! ! A45 A(9,10,24) 109.9661 estimate D2E/DX2 ! ! A46 A(23,10,24) 107.2753 estimate D2E/DX2 ! ! A47 A(4,11,12) 117.6557 estimate D2E/DX2 ! ! A48 A(4,11,25) 124.3225 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.6557 estimate D2E/DX2 ! ! A50 A(5,11,25) 124.3267 estimate D2E/DX2 ! ! A51 A(12,11,25) 107.0287 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -11.7167 estimate D2E/DX2 ! ! D2 D(9,1,6,17) 109.2677 estimate D2E/DX2 ! ! D3 D(9,1,6,18) -135.2051 estimate D2E/DX2 ! ! D4 D(13,1,6,4) 169.866 estimate D2E/DX2 ! ! D5 D(13,1,6,17) -69.1496 estimate D2E/DX2 ! ! D6 D(13,1,6,18) 46.3776 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.0009 estimate D2E/DX2 ! ! D8 D(6,1,9,22) -178.3861 estimate D2E/DX2 ! ! D9 D(13,1,9,10) 178.3882 estimate D2E/DX2 ! ! D10 D(13,1,9,22) 0.0012 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 20.8453 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -101.5568 estimate D2E/DX2 ! ! D13 D(8,2,3,16) 141.5899 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -161.7001 estimate D2E/DX2 ! ! D15 D(14,2,3,15) 75.8977 estimate D2E/DX2 ! ! D16 D(14,2,3,16) -40.9556 estimate D2E/DX2 ! ! D17 D(3,2,8,7) 0.0053 estimate D2E/DX2 ! ! D18 D(3,2,8,21) 177.4008 estimate D2E/DX2 ! ! D19 D(14,2,8,7) -177.4026 estimate D2E/DX2 ! ! D20 D(14,2,8,21) -0.0071 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -19.9035 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -169.3556 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 47.9171 estimate D2E/DX2 ! ! D24 D(15,3,4,5) 100.7835 estimate D2E/DX2 ! ! D25 D(15,3,4,6) -48.6686 estimate D2E/DX2 ! ! D26 D(15,3,4,11) 168.6041 estimate D2E/DX2 ! ! D27 D(16,3,4,5) -141.5159 estimate D2E/DX2 ! ! D28 D(16,3,4,6) 69.0321 estimate D2E/DX2 ! ! D29 D(16,3,4,11) -73.6953 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.0052 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -147.8057 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 147.8043 estimate D2E/DX2 ! ! D33 D(6,4,5,10) -0.0066 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 160.522 estimate D2E/DX2 ! ! D35 D(3,4,6,17) 41.3221 estimate D2E/DX2 ! ! D36 D(3,4,6,18) -75.2244 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 11.1869 estimate D2E/DX2 ! ! D38 D(5,4,6,17) -108.013 estimate D2E/DX2 ! ! D39 D(5,4,6,18) 135.4404 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -59.1497 estimate D2E/DX2 ! ! D41 D(11,4,6,17) -178.3496 estimate D2E/DX2 ! ! D42 D(11,4,6,18) 65.1038 estimate D2E/DX2 ! ! D43 D(3,4,11,12) 141.5484 estimate D2E/DX2 ! ! D44 D(3,4,11,25) 2.2517 estimate D2E/DX2 ! ! D45 D(6,4,11,12) 1.2196 estimate D2E/DX2 ! ! D46 D(6,4,11,25) -138.0771 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 19.8966 estimate D2E/DX2 ! ! D48 D(4,5,7,19) -100.7813 estimate D2E/DX2 ! ! D49 D(4,5,7,20) 141.5076 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 169.3608 estimate D2E/DX2 ! ! D51 D(10,5,7,19) 48.6829 estimate D2E/DX2 ! ! D52 D(10,5,7,20) -69.0283 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -47.9226 estimate D2E/DX2 ! ! D54 D(11,5,7,19) -168.6004 estimate D2E/DX2 ! ! D55 D(11,5,7,20) 73.6884 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -11.1768 estimate D2E/DX2 ! ! D57 D(4,5,10,23) 108.0187 estimate D2E/DX2 ! ! D58 D(4,5,10,24) -135.4329 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -160.5249 estimate D2E/DX2 ! ! D60 D(7,5,10,23) -41.3294 estimate D2E/DX2 ! ! D61 D(7,5,10,24) 75.2191 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 59.1573 estimate D2E/DX2 ! ! D63 D(11,5,10,23) 178.3528 estimate D2E/DX2 ! ! D64 D(11,5,10,24) -65.0988 estimate D2E/DX2 ! ! D65 D(7,5,11,12) -141.5423 estimate D2E/DX2 ! ! D66 D(7,5,11,25) -2.239 estimate D2E/DX2 ! ! D67 D(10,5,11,12) -1.2237 estimate D2E/DX2 ! ! D68 D(10,5,11,25) 138.0797 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -20.8492 estimate D2E/DX2 ! ! D70 D(5,7,8,21) 161.7087 estimate D2E/DX2 ! ! D71 D(19,7,8,2) 101.5473 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -75.8948 estimate D2E/DX2 ! ! D73 D(20,7,8,2) -141.5942 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 40.9636 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 11.7123 estimate D2E/DX2 ! ! D76 D(1,9,10,23) -109.2669 estimate D2E/DX2 ! ! D77 D(1,9,10,24) 135.2048 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -169.8708 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 69.1501 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -46.3783 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303100 2.575300 -0.386700 2 6 0 -1.094800 -2.353600 0.422800 3 6 0 -1.700500 -1.030600 0.045100 4 6 0 -0.685900 0.040400 -0.335300 5 6 0 0.747200 -0.116100 0.112600 6 6 0 -1.279400 1.436900 -0.467000 7 6 0 1.136400 -1.340400 0.931600 8 6 0 0.177100 -2.492500 0.820200 9 6 0 0.968000 2.436500 0.010500 10 6 0 1.572600 1.125400 0.424200 11 6 0 0.364900 -0.428800 -1.317500 12 17 0 0.878500 0.700700 -2.566200 13 1 0 -0.677900 3.579800 -0.649100 14 1 0 -1.755100 -3.237600 0.405700 15 1 0 -2.311700 -0.690700 0.913200 16 1 0 -2.383600 -1.174100 -0.825100 17 1 0 -2.007800 1.603000 0.361400 18 1 0 -1.848700 1.490400 -1.424100 19 1 0 1.204700 -1.074800 2.012100 20 1 0 2.146400 -1.668800 0.590500 21 1 0 0.542500 -3.488500 1.123700 22 1 0 1.614300 3.329500 0.067200 23 1 0 1.723200 1.195500 1.527300 24 1 0 2.579100 1.006800 -0.040500 25 1 0 0.393400 -1.423500 -1.756500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.057285 0.000000 3 C 3.891233 1.503283 0.000000 4 C 2.564156 2.544239 1.523535 0.000000 5 C 2.931905 2.914720 2.613829 1.509597 0.000000 6 C 1.501854 3.897911 2.555020 1.523089 2.618177 7 C 4.375246 2.502740 2.988287 2.613890 1.523531 8 C 5.231615 1.339757 2.502661 2.914710 2.544207 9 C 1.338928 5.231653 4.375257 2.931938 2.564165 10 C 2.505598 4.383887 3.937669 2.618184 1.523057 11 C 3.215156 2.977285 2.546511 1.512959 1.512984 12 Cl 3.108138 4.707099 4.058020 2.803615 2.803635 13 H 1.103788 6.043841 4.773197 3.553292 4.033705 14 H 6.043675 1.103515 2.236931 3.526692 4.011381 15 H 4.048576 2.118153 1.114762 2.176347 3.213720 16 H 4.310299 2.146970 1.115556 2.144085 3.435193 17 H 2.100244 4.061037 2.670267 2.162066 3.256874 18 H 2.154550 4.330790 2.921635 2.154087 3.417746 19 H 4.620707 3.073907 3.508736 3.213771 2.176353 20 H 4.996734 3.316994 3.937436 3.435170 2.144068 21 H 6.306030 2.111874 3.497956 4.011332 3.526657 22 H 2.109802 6.305815 5.477121 4.033746 3.553320 23 H 3.110167 4.664457 4.344440 3.256885 2.162001 24 H 3.299564 5.000448 4.740601 3.417757 2.154113 25 H 4.283908 2.798066 2.790081 2.308181 2.308247 6 7 8 9 10 6 C 0.000000 7 C 3.937711 0.000000 8 C 4.383886 1.503330 0.000000 9 C 2.505596 3.891241 5.057290 0.000000 10 C 3.004193 2.554975 3.897876 1.501889 0.000000 11 C 2.628290 2.546503 2.977228 3.215161 2.628231 12 Cl 3.099220 4.057981 4.707037 3.108118 3.099135 13 H 2.233155 5.477104 6.305767 2.109785 3.498686 14 H 4.779001 3.498101 2.111961 6.306098 5.487230 15 H 2.738116 3.508823 3.073964 4.620680 4.315684 16 H 2.857414 3.937518 3.316983 4.996787 4.743413 17 H 1.115528 4.344505 4.664483 3.110183 3.612660 18 H 1.114901 4.740630 5.000424 3.299543 3.905731 19 H 4.315707 1.114759 2.118127 4.048661 2.738185 20 H 4.743394 1.115480 2.146948 4.310280 2.857351 21 H 5.487186 2.236952 1.103470 6.043665 4.778962 22 H 3.498686 4.773211 6.043859 1.103797 2.233214 23 H 3.612632 2.670203 4.061005 2.100260 1.115538 24 H 3.905754 2.921594 4.330763 2.154597 1.114923 25 H 3.555694 2.790132 2.798022 4.283930 3.555679 11 12 13 14 15 11 C 0.000000 12 Cl 1.760343 0.000000 13 H 4.195601 3.793003 0.000000 14 H 3.918313 5.592696 6.982113 0.000000 15 H 3.494110 4.921341 4.831900 2.655948 0.000000 16 H 2.890014 4.145793 5.053707 2.483528 1.805694 17 H 3.546353 4.209004 2.587949 4.847394 2.378634 18 H 2.931675 3.060333 2.517338 5.070593 3.230253 19 H 3.494112 4.921345 5.682558 4.002329 3.704077 20 H 2.889949 4.145703 6.087781 4.209155 4.575530 21 H 3.918260 5.592643 7.388712 2.420215 4.002306 22 H 4.195618 3.792992 2.414522 7.388792 5.682535 23 H 3.546296 4.208929 4.023293 5.745340 4.496141 24 H 2.931614 3.060212 4.195089 6.082706 5.264121 25 H 1.087640 2.324470 5.235172 3.547128 3.870641 16 17 18 19 20 16 H 0.000000 17 H 3.043237 0.000000 18 H 2.782890 1.796107 0.000000 19 H 4.575529 4.496174 5.264121 0.000000 20 H 4.771745 5.292876 5.477224 1.805708 0.000000 21 H 4.209077 5.745303 6.082645 2.655882 2.483567 22 H 6.087842 4.023303 4.195073 4.832004 5.053709 23 H 5.292882 3.930107 4.642865 2.378684 3.043174 24 H 5.477254 4.642912 4.664079 3.230356 2.782845 25 H 2.939632 4.405788 3.691655 3.870678 2.939658 21 22 23 24 25 21 H 0.000000 22 H 6.982125 0.000000 23 H 4.847350 2.587993 0.000000 24 H 5.070584 2.517414 1.796154 0.000000 25 H 3.547113 5.235216 4.405777 3.691653 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.098749 0.669880 -1.194537 2 6 0 2.800171 0.669849 0.061138 3 6 0 1.602231 1.494213 -0.319940 4 6 0 0.273498 0.754887 -0.224941 5 6 0 0.273499 -0.754709 -0.225489 6 6 0 -0.897236 1.502390 -0.849779 7 6 0 1.602177 -1.494074 -0.320901 8 6 0 2.800129 -0.669908 0.060756 9 6 0 -2.098783 -0.669048 -1.194967 10 6 0 -0.897252 -1.501803 -0.850707 11 6 0 0.081064 -0.000357 1.071832 12 17 0 -1.527798 -0.000605 1.786233 13 1 0 -3.017474 1.207784 -1.486004 14 1 0 3.729329 1.210028 0.311370 15 1 0 1.769622 1.852491 -1.362203 16 1 0 1.542045 2.385769 0.347871 17 1 0 -0.564062 1.965659 -1.808309 18 1 0 -1.192445 2.332113 -0.166100 19 1 0 1.769665 -1.851585 -1.363408 20 1 0 1.541975 -2.385976 0.346318 21 1 0 3.729290 -1.210187 0.310566 22 1 0 -3.017527 -1.206738 -1.486799 23 1 0 -0.564077 -1.964447 -1.809549 24 1 0 -1.192484 -2.331966 -0.167537 25 1 0 0.794217 -0.000579 1.893035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3139220 0.7155883 0.7029179 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 817.1754204754 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.143806770 A.U. after 13 cycles Convg = 0.3036D-08 -V/T = 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52051 -10.23431 -10.20747 -10.20722 -10.19698 Alpha occ. eigenvalues -- -10.19697 -10.19373 -10.19373 -10.18914 -10.18830 Alpha occ. eigenvalues -- -10.17905 -10.17820 -9.43757 -7.20137 -7.19184 Alpha occ. eigenvalues -- -7.19150 -0.91215 -0.82375 -0.80046 -0.77185 Alpha occ. eigenvalues -- -0.76536 -0.71489 -0.66831 -0.64258 -0.58559 Alpha occ. eigenvalues -- -0.56672 -0.50487 -0.50139 -0.47506 -0.47419 Alpha occ. eigenvalues -- -0.46609 -0.44258 -0.43960 -0.42504 -0.40027 Alpha occ. eigenvalues -- -0.39526 -0.37843 -0.37690 -0.36778 -0.36108 Alpha occ. eigenvalues -- -0.35649 -0.33375 -0.30159 -0.30110 -0.27747 Alpha occ. eigenvalues -- -0.25149 -0.24218 -0.22477 Alpha virt. eigenvalues -- 0.01661 0.03657 0.05123 0.08326 0.09937 Alpha virt. eigenvalues -- 0.11065 0.11699 0.12005 0.13150 0.15030 Alpha virt. eigenvalues -- 0.15819 0.16053 0.16903 0.18879 0.18880 Alpha virt. eigenvalues -- 0.19589 0.19638 0.21117 0.22020 0.23847 Alpha virt. eigenvalues -- 0.25407 0.26673 0.27042 0.27372 0.29897 Alpha virt. eigenvalues -- 0.32958 0.40113 0.41316 0.43850 0.45320 Alpha virt. eigenvalues -- 0.47474 0.48710 0.49256 0.50334 0.50412 Alpha virt. eigenvalues -- 0.51687 0.52730 0.55383 0.56931 0.57934 Alpha virt. eigenvalues -- 0.58351 0.58780 0.60776 0.61385 0.62460 Alpha virt. eigenvalues -- 0.64488 0.64788 0.66877 0.67039 0.67515 Alpha virt. eigenvalues -- 0.68992 0.69171 0.70065 0.71581 0.73896 Alpha virt. eigenvalues -- 0.78046 0.79116 0.80298 0.80400 0.83584 Alpha virt. eigenvalues -- 0.83785 0.84405 0.85808 0.86403 0.87419 Alpha virt. eigenvalues -- 0.87581 0.88906 0.89767 0.90548 0.90944 Alpha virt. eigenvalues -- 0.91903 0.91925 0.94262 0.94866 0.95497 Alpha virt. eigenvalues -- 0.98117 0.98352 1.00798 1.02832 1.08596 Alpha virt. eigenvalues -- 1.10942 1.12111 1.13195 1.14780 1.15466 Alpha virt. eigenvalues -- 1.17358 1.20156 1.24716 1.30024 1.33128 Alpha virt. eigenvalues -- 1.35579 1.37277 1.40898 1.41166 1.45353 Alpha virt. eigenvalues -- 1.46288 1.51843 1.57986 1.65682 1.67279 Alpha virt. eigenvalues -- 1.69279 1.73064 1.73424 1.75290 1.76829 Alpha virt. eigenvalues -- 1.77587 1.80708 1.81500 1.83290 1.85431 Alpha virt. eigenvalues -- 1.85591 1.87614 1.88279 1.88296 1.90223 Alpha virt. eigenvalues -- 1.92313 1.92434 1.96885 1.98367 1.99314 Alpha virt. eigenvalues -- 2.00918 2.02162 2.04203 2.07930 2.09675 Alpha virt. eigenvalues -- 2.10583 2.15122 2.15523 2.17735 2.19363 Alpha virt. eigenvalues -- 2.20004 2.21097 2.22160 2.23742 2.26034 Alpha virt. eigenvalues -- 2.28905 2.32299 2.33096 2.35399 2.38817 Alpha virt. eigenvalues -- 2.38914 2.40646 2.42753 2.43343 2.43624 Alpha virt. eigenvalues -- 2.45887 2.48492 2.49739 2.52255 2.52663 Alpha virt. eigenvalues -- 2.53405 2.56014 2.57244 2.57923 2.62181 Alpha virt. eigenvalues -- 2.62996 2.64260 2.64847 2.68443 2.70319 Alpha virt. eigenvalues -- 2.71561 2.76079 2.76722 2.77254 2.78723 Alpha virt. eigenvalues -- 2.80281 2.83143 2.84787 2.87946 2.90659 Alpha virt. eigenvalues -- 2.91067 2.96186 2.99789 3.08569 3.13784 Alpha virt. eigenvalues -- 3.19253 3.23335 3.25067 3.26476 3.26995 Alpha virt. eigenvalues -- 3.29266 3.32737 3.38531 3.39464 3.42025 Alpha virt. eigenvalues -- 3.44729 3.44926 3.58010 3.59550 4.13390 Alpha virt. eigenvalues -- 4.22258 4.30975 4.35309 4.35830 4.41270 Alpha virt. eigenvalues -- 4.50543 4.50901 4.56556 4.69989 4.70916 Alpha virt. eigenvalues -- 4.90991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832944 -0.000116 0.003106 -0.031032 -0.007831 0.368964 2 C -0.000116 4.859495 0.370441 -0.034225 -0.013119 0.003637 3 C 0.003106 0.370441 4.945374 0.373164 -0.032155 -0.034051 4 C -0.031032 -0.034225 0.373164 5.038872 0.347817 0.377787 5 C -0.007831 -0.013119 -0.032155 0.347817 5.038912 -0.032339 6 C 0.368964 0.003637 -0.034051 0.377787 -0.032339 4.955168 7 C 0.000397 -0.047094 -0.026875 -0.032155 0.373163 0.002446 8 C -0.000010 0.686992 -0.047100 -0.013117 -0.034222 0.000444 9 C 0.701328 -0.000010 0.000397 -0.007832 -0.031032 -0.043488 10 C -0.043489 0.000444 0.002446 -0.032338 0.377793 -0.031478 11 C -0.004840 -0.003248 -0.031585 0.170751 0.170716 -0.031185 12 Cl -0.011226 0.000170 0.002821 -0.053769 -0.053771 -0.005914 13 H 0.368261 0.000001 -0.000107 0.003904 0.000052 -0.047985 14 H 0.000001 0.369137 -0.046482 0.003807 0.000065 -0.000117 15 H 0.000123 -0.037185 0.368577 -0.034904 -0.003506 -0.007783 16 H -0.000037 -0.033933 0.365383 -0.035944 0.005773 -0.001812 17 H -0.037921 0.000189 -0.006897 -0.036846 -0.001860 0.369866 18 H -0.032994 -0.000083 -0.001628 -0.033329 0.004706 0.362454 19 H -0.000011 -0.004144 0.001639 -0.003504 -0.034907 0.000159 20 H -0.000009 0.002874 0.000345 0.005772 -0.035939 -0.000128 21 H 0.000000 -0.037524 0.005912 0.000065 0.003807 0.000003 22 H -0.035934 0.000000 0.000002 0.000052 0.003904 0.006199 23 H -0.002711 -0.000005 0.000070 -0.001859 -0.036856 0.001400 24 H 0.001471 -0.000010 -0.000143 0.004705 -0.033327 0.000487 25 H -0.000152 0.005513 -0.006630 -0.025972 -0.025969 0.001190 7 8 9 10 11 12 1 C 0.000397 -0.000010 0.701328 -0.043489 -0.004840 -0.011226 2 C -0.047094 0.686992 -0.000010 0.000444 -0.003248 0.000170 3 C -0.026875 -0.047100 0.000397 0.002446 -0.031585 0.002821 4 C -0.032155 -0.013117 -0.007832 -0.032338 0.170751 -0.053769 5 C 0.373163 -0.034222 -0.031032 0.377793 0.170716 -0.053771 6 C 0.002446 0.000444 -0.043488 -0.031478 -0.031185 -0.005914 7 C 4.945361 0.370428 0.003106 -0.034059 -0.031585 0.002821 8 C 0.370428 4.859527 -0.000116 0.003637 -0.003249 0.000170 9 C 0.003106 -0.000116 4.832957 0.368956 -0.004841 -0.011227 10 C -0.034059 0.003637 0.368956 4.955176 -0.031183 -0.005913 11 C -0.031585 -0.003249 -0.004841 -0.031183 5.425755 0.239355 12 Cl 0.002821 0.000170 -0.011227 -0.005913 0.239355 16.994449 13 H 0.000002 0.000000 -0.035935 0.006199 0.000110 0.000244 14 H 0.005910 -0.037519 0.000000 0.000003 0.000131 0.000004 15 H 0.001640 -0.004144 -0.000011 0.000159 0.006704 -0.000146 16 H 0.000345 0.002874 -0.000009 -0.000128 -0.010895 0.000367 17 H 0.000070 -0.000005 -0.002711 0.001400 0.005723 0.000245 18 H -0.000143 -0.000010 0.001471 0.000487 -0.011846 0.005512 19 H 0.368583 -0.037188 0.000123 -0.007782 0.006705 -0.000146 20 H 0.365398 -0.033930 -0.000037 -0.001812 -0.010897 0.000367 21 H -0.046482 0.369138 0.000001 -0.000117 0.000131 0.000004 22 H -0.000107 0.000001 0.368260 -0.047981 0.000110 0.000245 23 H -0.006898 0.000189 -0.037921 0.369866 0.005724 0.000245 24 H -0.001627 -0.000083 -0.032992 0.362455 -0.011849 0.005513 25 H -0.006628 0.005513 -0.000152 0.001190 0.392074 -0.052466 13 14 15 16 17 18 1 C 0.368261 0.000001 0.000123 -0.000037 -0.037921 -0.032994 2 C 0.000001 0.369137 -0.037185 -0.033933 0.000189 -0.000083 3 C -0.000107 -0.046482 0.368577 0.365383 -0.006897 -0.001628 4 C 0.003904 0.003807 -0.034904 -0.035944 -0.036846 -0.033329 5 C 0.000052 0.000065 -0.003506 0.005773 -0.001860 0.004706 6 C -0.047985 -0.000117 -0.007783 -0.001812 0.369866 0.362454 7 C 0.000002 0.005910 0.001640 0.000345 0.000070 -0.000143 8 C 0.000000 -0.037519 -0.004144 0.002874 -0.000005 -0.000010 9 C -0.035935 0.000000 -0.000011 -0.000009 -0.002711 0.001471 10 C 0.006199 0.000003 0.000159 -0.000128 0.001400 0.000487 11 C 0.000110 0.000131 0.006704 -0.010895 0.005723 -0.011846 12 Cl 0.000244 0.000004 -0.000146 0.000367 0.000245 0.005512 13 H 0.640815 0.000000 -0.000005 0.000002 0.000475 -0.002886 14 H 0.000000 0.636243 0.001370 -0.004220 -0.000004 0.000003 15 H -0.000005 0.001370 0.629787 -0.037382 0.006851 -0.000463 16 H 0.000002 -0.004220 -0.037382 0.640849 -0.000497 0.003071 17 H 0.000475 -0.000004 0.006851 -0.000497 0.632249 -0.037996 18 H -0.002886 0.000003 -0.000463 0.003071 -0.037996 0.629560 19 H 0.000000 -0.000178 0.000235 -0.000050 -0.000016 -0.000001 20 H 0.000000 -0.000153 -0.000050 0.000045 -0.000002 0.000005 21 H 0.000000 -0.009832 -0.000178 -0.000153 0.000000 0.000000 22 H -0.010174 0.000000 0.000000 0.000000 -0.000181 -0.000145 23 H -0.000181 0.000000 -0.000016 -0.000002 0.000163 -0.000041 24 H -0.000145 0.000000 -0.000001 0.000005 -0.000041 0.000067 25 H 0.000004 -0.000137 0.000208 0.001193 -0.000054 0.000361 19 20 21 22 23 24 1 C -0.000011 -0.000009 0.000000 -0.035934 -0.002711 0.001471 2 C -0.004144 0.002874 -0.037524 0.000000 -0.000005 -0.000010 3 C 0.001639 0.000345 0.005912 0.000002 0.000070 -0.000143 4 C -0.003504 0.005772 0.000065 0.000052 -0.001859 0.004705 5 C -0.034907 -0.035939 0.003807 0.003904 -0.036856 -0.033327 6 C 0.000159 -0.000128 0.000003 0.006199 0.001400 0.000487 7 C 0.368583 0.365398 -0.046482 -0.000107 -0.006898 -0.001627 8 C -0.037188 -0.033930 0.369138 0.000001 0.000189 -0.000083 9 C 0.000123 -0.000037 0.000001 0.368260 -0.037921 -0.032992 10 C -0.007782 -0.001812 -0.000117 -0.047981 0.369866 0.362455 11 C 0.006705 -0.010897 0.000131 0.000110 0.005724 -0.011849 12 Cl -0.000146 0.000367 0.000004 0.000245 0.000245 0.005513 13 H 0.000000 0.000000 0.000000 -0.010174 -0.000181 -0.000145 14 H -0.000178 -0.000153 -0.009832 0.000000 0.000000 0.000000 15 H 0.000235 -0.000050 -0.000178 0.000000 -0.000016 -0.000001 16 H -0.000050 0.000045 -0.000153 0.000000 -0.000002 0.000005 17 H -0.000016 -0.000002 0.000000 -0.000181 0.000163 -0.000041 18 H -0.000001 0.000005 0.000000 -0.000145 -0.000041 0.000067 19 H 0.629777 -0.037378 0.001369 -0.000005 0.006851 -0.000463 20 H -0.037378 0.640801 -0.004218 0.000002 -0.000497 0.003071 21 H 0.001369 -0.004218 0.636249 0.000000 -0.000004 0.000003 22 H -0.000005 0.000002 0.000000 0.640809 0.000475 -0.002884 23 H 0.006851 -0.000497 -0.000004 0.000475 0.632259 -0.037992 24 H -0.000463 0.003071 0.000003 -0.002884 -0.037992 0.629557 25 H 0.000208 0.001193 -0.000137 0.000004 -0.000054 0.000361 25 1 C -0.000152 2 C 0.005513 3 C -0.006630 4 C -0.025972 5 C -0.025969 6 C 0.001190 7 C -0.006628 8 C 0.005513 9 C -0.000152 10 C 0.001190 11 C 0.392074 12 Cl -0.052466 13 H 0.000004 14 H -0.000137 15 H 0.000208 16 H 0.001193 17 H -0.000054 18 H 0.000361 19 H 0.000208 20 H 0.001193 21 H -0.000137 22 H 0.000004 23 H -0.000054 24 H 0.000361 25 H 0.554489 Mulliken atomic charges: 1 1 C -0.068283 2 C -0.088198 3 C -0.206024 4 C 0.050132 5 C 0.050126 6 C -0.213928 7 C -0.206016 8 C -0.088221 9 C -0.068286 10 C -0.213933 11 C -0.236783 12 Cl -0.057955 13 H 0.077345 14 H 0.081968 15 H 0.110120 16 H 0.105152 17 H 0.107801 18 H 0.113865 19 H 0.110123 20 H 0.105175 21 H 0.081962 22 H 0.077347 23 H 0.107796 24 H 0.113863 25 H 0.154849 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009062 2 C -0.006230 3 C 0.009248 4 C 0.050132 5 C 0.050126 6 C 0.007738 7 C 0.009283 8 C -0.006259 9 C 0.009062 10 C 0.007726 11 C -0.081933 12 Cl -0.057955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1997.9144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6278 Y= 0.0005 Z= -1.4229 Tot= 2.1621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5319 YY= -74.4609 ZZ= -81.2439 XY= -0.0012 XZ= 3.6224 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2137 YY= 3.2846 ZZ= -3.4984 XY= -0.0012 XZ= 3.6224 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4730 YYY= -0.0001 ZZZ= 4.5611 XYY= -0.9149 XXY= 0.0000 XXZ= 0.2887 XZZ= 2.3655 YZZ= -0.0013 YYZ= -0.2415 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1433.0107 YYYY= -634.0596 ZZZZ= -600.0284 XXXY= -0.0015 XXXZ= 13.5455 YYYX= -0.0040 YYYZ= -0.0093 ZZZX= -11.5232 ZZZY= 0.0053 XXYY= -334.8457 XXZZ= -353.3899 YYZZ= -199.5068 XXYZ= 0.0089 YYXZ= 1.7335 ZZXY= 0.0044 N-N= 8.171754204754D+02 E-N=-3.715833579886D+03 KE= 8.814273459991D+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 0.007350858 0.009785515 0.002717874 2 6 0.001213840 -0.010100105 0.002952080 3 6 -0.009852342 -0.003141018 -0.000716290 4 6 -0.007072206 -0.006504392 0.001572850 5 6 0.003527224 -0.007673186 0.004845573 6 6 -0.009248604 0.005251576 -0.002763664 7 6 0.007609975 -0.005067958 0.004773347 8 6 -0.004628875 -0.009446533 0.001141055 9 6 -0.005497874 0.011170977 -0.001294384 10 6 0.010017040 0.003179546 0.003266362 11 6 0.001947862 0.015314300 -0.000899577 12 17 0.007447855 0.003019828 -0.022776430 13 1 0.002123454 -0.010057856 0.002105329 14 1 0.005383531 0.008456933 -0.000481690 15 1 0.001919119 -0.000096142 -0.009631164 16 1 0.001868743 0.002270229 0.010567594 17 1 0.002488034 -0.005548638 -0.008968432 18 1 0.002617122 0.000937553 0.009421715 19 1 0.003875411 -0.000306268 -0.009022631 20 1 -0.006968160 0.003231698 0.007786191 21 1 -0.002365288 0.009280902 -0.002905997 22 1 -0.004872081 -0.009300459 -0.000081777 23 1 0.001967875 -0.005488189 -0.009138201 24 1 -0.007234624 0.002011335 0.006353484 25 1 -0.003617891 -0.001179649 0.011176783 ------------------------------------------------------------------- Cartesian Forces: Max 0.022776430 RMS 0.006760227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020266429 RMS 0.004254826 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00595 0.00642 0.00886 0.01019 0.01356 Eigenvalues --- 0.01366 0.01689 0.01709 0.01842 0.01923 Eigenvalues --- 0.02463 0.02920 0.03087 0.03729 0.03888 Eigenvalues --- 0.04166 0.04262 0.05483 0.05697 0.05734 Eigenvalues --- 0.05782 0.06745 0.09633 0.09656 0.09679 Eigenvalues --- 0.09865 0.09907 0.10115 0.10145 0.10403 Eigenvalues --- 0.11314 0.11358 0.14933 0.15981 0.15990 Eigenvalues --- 0.15993 0.15996 0.18265 0.18542 0.18716 Eigenvalues --- 0.21816 0.21852 0.22022 0.23212 0.28634 Eigenvalues --- 0.28972 0.29244 0.29507 0.29595 0.30646 Eigenvalues --- 0.31181 0.31550 0.31627 0.31851 0.32019 Eigenvalues --- 0.32021 0.32022 0.32027 0.32084 0.32087 Eigenvalues --- 0.32101 0.32101 0.33266 0.33267 0.33296 Eigenvalues --- 0.33301 0.35087 0.54434 0.54869 RFO step: Lambda=-1.61689716D-02 EMin= 5.94979830D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05926386 RMS(Int)= 0.00236294 Iteration 2 RMS(Cart)= 0.00237999 RMS(Int)= 0.00063517 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00063517 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83809 0.00423 0.00000 0.00691 0.00678 2.84488 R2 2.53021 -0.00356 0.00000 -0.01183 -0.01205 2.51816 R3 2.08586 -0.01037 0.00000 -0.02974 -0.02974 2.05612 R4 2.84079 0.00181 0.00000 0.00638 0.00620 2.84699 R5 2.53177 -0.00533 0.00000 -0.00801 -0.00835 2.52343 R6 2.08534 -0.00999 0.00000 -0.02861 -0.02861 2.05673 R7 2.87906 0.00475 0.00000 0.01407 0.01423 2.89329 R8 2.10660 -0.00858 0.00000 -0.02545 -0.02545 2.08115 R9 2.10810 -0.00968 0.00000 -0.02878 -0.02878 2.07932 R10 2.85272 0.00562 0.00000 0.02481 0.02350 2.87622 R11 2.87822 -0.00021 0.00000 0.00463 0.00474 2.88296 R12 2.85908 0.00415 0.00000 0.01309 0.01403 2.87311 R13 2.87906 0.00475 0.00000 0.01407 0.01424 2.89329 R14 2.87816 -0.00019 0.00000 0.00468 0.00479 2.88295 R15 2.85913 0.00415 0.00000 0.01308 0.01401 2.87314 R16 2.10804 -0.00911 0.00000 -0.02709 -0.02709 2.08096 R17 2.10686 -0.00938 0.00000 -0.02783 -0.02783 2.07903 R18 2.84088 0.00179 0.00000 0.00632 0.00613 2.84701 R19 2.10659 -0.00858 0.00000 -0.02545 -0.02545 2.08114 R20 2.10795 -0.00964 0.00000 -0.02866 -0.02866 2.07929 R21 2.08526 -0.00996 0.00000 -0.02852 -0.02852 2.05673 R22 2.83816 0.00421 0.00000 0.00685 0.00673 2.84489 R23 2.08587 -0.01038 0.00000 -0.02976 -0.02976 2.05611 R24 2.10806 -0.00912 0.00000 -0.02710 -0.02710 2.08096 R25 2.10690 -0.00939 0.00000 -0.02787 -0.02787 2.07903 R26 3.32657 0.02027 0.00000 0.06511 0.06511 3.39168 R27 2.05534 -0.00353 0.00000 -0.00961 -0.00961 2.04573 A1 2.15846 0.00299 0.00000 0.00712 0.00665 2.16511 A2 2.04471 -0.00313 0.00000 -0.01272 -0.01255 2.03216 A3 2.07970 0.00013 0.00000 0.00599 0.00617 2.08586 A4 2.15110 0.00113 0.00000 0.00405 0.00384 2.15494 A5 2.04882 -0.00150 0.00000 -0.00733 -0.00723 2.04159 A6 2.08243 0.00035 0.00000 0.00336 0.00346 2.08589 A7 1.99662 0.00062 0.00000 0.00269 0.00290 1.99952 A8 1.86878 0.00154 0.00000 0.01585 0.01580 1.88458 A9 1.90657 0.00047 0.00000 0.01305 0.01273 1.91930 A10 1.92327 -0.00151 0.00000 -0.01580 -0.01586 1.90741 A11 1.87911 0.00128 0.00000 0.01768 0.01738 1.89649 A12 1.88698 -0.00262 0.00000 -0.03631 -0.03623 1.85075 A13 2.07744 -0.00163 0.00000 -0.00403 -0.00408 2.07336 A14 1.98956 -0.00099 0.00000 -0.01472 -0.01518 1.97438 A15 1.98954 0.00166 0.00000 0.00539 0.00534 1.99488 A16 2.08361 0.00196 0.00000 0.00004 -0.00023 2.08338 A17 2.09307 -0.00013 0.00000 0.02815 0.02808 2.12114 A18 2.07753 -0.00164 0.00000 -0.00407 -0.00412 2.07341 A19 2.08366 0.00196 0.00000 0.00001 -0.00026 2.08340 A20 1.98954 -0.00099 0.00000 -0.01470 -0.01517 1.97438 A21 1.98951 0.00166 0.00000 0.00541 0.00536 1.99487 A22 2.09300 -0.00013 0.00000 0.02819 0.02811 2.12111 A23 2.02313 -0.00475 0.00000 0.00145 0.00116 2.02429 A24 1.84616 0.00374 0.00000 0.01892 0.01897 1.86514 A25 1.91927 0.00217 0.00000 0.01341 0.01309 1.93237 A26 1.90366 -0.00195 0.00000 -0.03299 -0.03294 1.87072 A27 1.89358 0.00311 0.00000 0.02125 0.02114 1.91471 A28 1.87228 -0.00235 0.00000 -0.02584 -0.02581 1.84647 A29 1.99654 0.00063 0.00000 0.00275 0.00295 1.99949 A30 1.92329 -0.00152 0.00000 -0.01580 -0.01586 1.90743 A31 1.87916 0.00127 0.00000 0.01764 0.01734 1.89650 A32 1.86870 0.00154 0.00000 0.01588 0.01584 1.88454 A33 1.90657 0.00047 0.00000 0.01305 0.01273 1.91929 A34 1.88710 -0.00262 0.00000 -0.03637 -0.03628 1.85082 A35 2.15115 0.00112 0.00000 0.00399 0.00379 2.15494 A36 2.08234 0.00036 0.00000 0.00343 0.00354 2.08588 A37 2.04884 -0.00150 0.00000 -0.00734 -0.00724 2.04160 A38 2.15841 0.00300 0.00000 0.00715 0.00668 2.16509 A39 2.07972 0.00013 0.00000 0.00598 0.00616 2.08587 A40 2.04474 -0.00314 0.00000 -0.01274 -0.01257 2.03217 A41 2.02314 -0.00475 0.00000 0.00144 0.00115 2.02429 A42 1.90360 -0.00195 0.00000 -0.03294 -0.03288 1.87072 A43 1.89363 0.00311 0.00000 0.02122 0.02111 1.91473 A44 1.84613 0.00374 0.00000 0.01893 0.01898 1.86511 A45 1.91927 0.00217 0.00000 0.01341 0.01309 1.93236 A46 1.87231 -0.00236 0.00000 -0.02586 -0.02583 1.84648 A47 2.05348 0.01244 0.00000 0.08554 0.08329 2.13677 A48 2.16984 -0.00845 0.00000 -0.07438 -0.07591 2.09393 A49 2.05348 0.01244 0.00000 0.08554 0.08329 2.13676 A50 2.16991 -0.00845 0.00000 -0.07442 -0.07595 2.09396 A51 1.86800 -0.00471 0.00000 -0.01220 -0.00959 1.85841 D1 -0.20450 0.00134 0.00000 0.04831 0.04845 -0.15605 D2 1.90708 -0.00135 0.00000 0.02112 0.02111 1.92819 D3 -2.35977 -0.00104 0.00000 0.00759 0.00763 -2.35214 D4 2.96472 0.00155 0.00000 0.03168 0.03182 2.99654 D5 -1.20689 -0.00114 0.00000 0.00449 0.00448 -1.20241 D6 0.80944 -0.00083 0.00000 -0.00904 -0.00900 0.80044 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -3.11343 0.00026 0.00000 -0.01669 -0.01685 -3.13028 D9 3.11346 -0.00026 0.00000 0.01666 0.01683 3.13029 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 0.36382 0.00002 0.00000 -0.00721 -0.00719 0.35663 D12 -1.77250 0.00043 0.00000 -0.00040 -0.00042 -1.77292 D13 2.47121 0.00243 0.00000 0.02700 0.02710 2.49831 D14 -2.82220 -0.00051 0.00000 -0.00501 -0.00501 -2.82721 D15 1.32466 -0.00010 0.00000 0.00181 0.00176 1.32642 D16 -0.71481 0.00191 0.00000 0.02921 0.02928 -0.68553 D17 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D18 3.09623 -0.00058 0.00000 0.00206 0.00204 3.09827 D19 -3.09626 0.00058 0.00000 -0.00203 -0.00202 -3.09827 D20 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00006 D21 -0.34738 0.00058 0.00000 0.00867 0.00857 -0.33881 D22 -2.95581 0.00117 0.00000 0.04308 0.04294 -2.91287 D23 0.83631 0.00051 0.00000 0.00712 0.00748 0.84379 D24 1.75900 0.00188 0.00000 0.01938 0.01925 1.77825 D25 -0.84943 0.00247 0.00000 0.05378 0.05362 -0.79580 D26 2.94270 0.00181 0.00000 0.01782 0.01816 2.96086 D27 -2.46992 -0.00136 0.00000 -0.02264 -0.02286 -2.49278 D28 1.20484 -0.00077 0.00000 0.01176 0.01151 1.21635 D29 -1.28623 -0.00143 0.00000 -0.02420 -0.02395 -1.31018 D30 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D31 -2.57970 0.00161 0.00000 0.04091 0.04124 -2.53846 D32 2.57967 -0.00160 0.00000 -0.04089 -0.04123 2.53844 D33 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00006 D34 2.80164 -0.00324 0.00000 -0.08292 -0.08282 2.71882 D35 0.72121 -0.00345 0.00000 -0.08368 -0.08359 0.63762 D36 -1.31291 -0.00130 0.00000 -0.04664 -0.04644 -1.35936 D37 0.19525 -0.00145 0.00000 -0.04702 -0.04692 0.14833 D38 -1.88518 -0.00167 0.00000 -0.04778 -0.04769 -1.93287 D39 2.36388 0.00048 0.00000 -0.01074 -0.01054 2.35334 D40 -1.03236 -0.00184 0.00000 -0.05518 -0.05535 -1.08771 D41 -3.11279 -0.00206 0.00000 -0.05594 -0.05612 3.11428 D42 1.13628 0.00009 0.00000 -0.01890 -0.01897 1.11731 D43 2.47049 -0.00704 0.00000 -0.05978 -0.06198 2.40850 D44 0.03930 -0.00471 0.00000 -0.05820 -0.05627 -0.01697 D45 0.02129 -0.00746 0.00000 -0.08010 -0.08234 -0.06105 D46 -2.40990 -0.00513 0.00000 -0.07851 -0.07662 -2.48652 D47 0.34726 -0.00057 0.00000 -0.00860 -0.00850 0.33876 D48 -1.75897 -0.00188 0.00000 -0.01939 -0.01927 -1.77823 D49 2.46977 0.00136 0.00000 0.02272 0.02294 2.49271 D50 2.95590 -0.00117 0.00000 -0.04312 -0.04298 2.91292 D51 0.84968 -0.00248 0.00000 -0.05391 -0.05375 0.79592 D52 -1.20477 0.00077 0.00000 -0.01180 -0.01155 -1.21632 D53 -0.83641 -0.00050 0.00000 -0.00706 -0.00742 -0.84382 D54 -2.94263 -0.00181 0.00000 -0.01785 -0.01819 -2.96082 D55 1.28611 0.00144 0.00000 0.02427 0.02402 1.31012 D56 -0.19507 0.00145 0.00000 0.04693 0.04683 -0.14824 D57 1.88528 0.00167 0.00000 0.04774 0.04765 1.93293 D58 -2.36375 -0.00049 0.00000 0.01068 0.01049 -2.35326 D59 -2.80169 0.00324 0.00000 0.08295 0.08285 -2.71884 D60 -0.72133 0.00346 0.00000 0.08376 0.08367 -0.63767 D61 1.31282 0.00130 0.00000 0.04670 0.04650 1.35932 D62 1.03249 0.00184 0.00000 0.05511 0.05528 1.08777 D63 3.11284 0.00206 0.00000 0.05592 0.05609 -3.11425 D64 -1.13619 -0.00010 0.00000 0.01886 0.01893 -1.11726 D65 -2.47038 0.00704 0.00000 0.05973 0.06193 -2.40845 D66 -0.03908 0.00471 0.00000 0.05808 0.05614 0.01707 D67 -0.02136 0.00746 0.00000 0.08014 0.08238 0.06102 D68 2.40994 0.00513 0.00000 0.07849 0.07659 2.48654 D69 -0.36389 -0.00002 0.00000 0.00724 0.00721 -0.35667 D70 2.82235 0.00050 0.00000 0.00492 0.00492 2.82727 D71 1.77234 -0.00042 0.00000 0.00048 0.00050 1.77284 D72 -1.32461 0.00010 0.00000 -0.00184 -0.00179 -1.32640 D73 -2.47129 -0.00243 0.00000 -0.02696 -0.02706 -2.49835 D74 0.71495 -0.00191 0.00000 -0.02928 -0.02935 0.68560 D75 0.20442 -0.00134 0.00000 -0.04827 -0.04841 0.15601 D76 -1.90707 0.00134 0.00000 -0.02116 -0.02115 -1.92822 D77 2.35977 0.00103 0.00000 -0.00760 -0.00764 2.35212 D78 -2.96480 -0.00155 0.00000 -0.03163 -0.03177 -2.99657 D79 1.20690 0.00113 0.00000 -0.00451 -0.00451 1.20239 D80 -0.80945 0.00083 0.00000 0.00904 0.00900 -0.80045 Item Value Threshold Converged? Maximum Force 0.020266 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.364376 0.001800 NO RMS Displacement 0.059239 0.001200 NO Predicted change in Energy=-9.561264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319488 2.589483 -0.318542 2 6 0 -1.096237 -2.338370 0.440164 3 6 0 -1.698113 -1.020806 0.026036 4 6 0 -0.677428 0.045062 -0.381742 5 6 0 0.767482 -0.112740 0.069820 6 6 0 -1.280106 1.442629 -0.486764 7 6 0 1.147094 -1.331541 0.915148 8 6 0 0.171458 -2.476828 0.836284 9 6 0 0.945554 2.451331 0.076777 10 6 0 1.585420 1.129669 0.408689 11 6 0 0.377514 -0.441681 -1.362427 12 17 0 0.921786 0.545540 -2.759020 13 1 0 -0.709639 3.583034 -0.529475 14 1 0 -1.757285 -3.202974 0.446100 15 1 0 -2.301777 -0.643731 0.866425 16 1 0 -2.399668 -1.173691 -0.807730 17 1 0 -2.030491 1.534358 0.313947 18 1 0 -1.836780 1.536550 -1.431051 19 1 0 1.232329 -1.029750 1.970850 20 1 0 2.149599 -1.670526 0.613879 21 1 0 0.528370 -3.452611 1.160360 22 1 0 1.573038 3.333741 0.183854 23 1 0 1.754645 1.120984 1.496770 24 1 0 2.582509 1.053894 -0.050068 25 1 0 0.370014 -1.470826 -1.698184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.046058 0.000000 3 C 3.879888 1.506562 0.000000 4 C 2.570251 2.555715 1.531064 0.000000 5 C 2.938424 2.926437 2.627863 1.522030 0.000000 6 C 1.505443 3.897301 2.550727 1.525596 2.630889 7 C 4.364319 2.504366 2.997044 2.627896 1.531065 8 C 5.219402 1.335341 2.504356 2.926453 2.555704 9 C 1.332552 5.219405 4.364320 2.938441 2.570256 10 C 2.507707 4.384013 3.943673 2.630899 1.525592 11 C 3.280772 3.003116 2.563482 1.520383 1.520398 12 Cl 3.416781 4.756483 4.132050 2.908506 2.908518 13 H 1.088050 6.012709 4.741415 3.541201 4.024895 14 H 6.017017 1.088375 2.223019 3.521528 4.008190 15 H 3.973322 2.122928 1.101295 2.161219 3.215103 16 H 4.327578 2.147707 1.100327 2.152426 3.453485 17 H 2.107335 3.985823 2.592727 2.129030 3.255946 18 H 2.156042 4.366331 2.946592 2.160944 3.428550 19 H 4.555030 3.078588 3.517082 3.215133 2.161227 20 H 5.011334 3.318380 3.946210 3.453488 2.152427 21 H 6.277970 2.097514 3.486773 4.008209 3.521532 22 H 2.094749 6.274039 5.448616 4.024910 3.541208 23 H 3.123119 4.605548 4.321095 3.255978 2.129026 24 H 3.294191 5.028016 4.757509 3.428547 2.160955 25 H 4.343377 2.734055 2.729945 2.264524 2.264557 6 7 8 9 10 6 C 0.000000 7 C 3.943688 0.000000 8 C 4.384021 1.506574 0.000000 9 C 2.507712 3.879897 5.046070 0.000000 10 C 3.018447 2.550722 3.897299 1.505451 0.000000 11 C 2.658029 2.563485 3.003101 3.280777 2.658012 12 Cl 3.288806 4.132034 4.756460 3.416774 3.288768 13 H 2.215533 5.448617 6.274038 2.094745 3.488043 14 H 4.762307 3.486787 2.097518 6.277970 5.472373 15 H 2.688463 3.517124 3.078644 4.555010 4.297065 16 H 2.863839 3.946232 3.318379 5.011352 4.760890 17 H 1.101194 4.321095 4.605544 3.123129 3.639721 18 H 1.100175 4.757530 5.028024 3.294200 3.906616 19 H 4.297075 1.101294 2.122903 3.973371 2.688514 20 H 4.760885 1.100314 2.147702 4.327575 2.863825 21 H 5.472383 2.223035 1.088376 6.017035 4.762315 22 H 3.488046 4.741421 6.012720 1.088048 2.215545 23 H 3.639722 2.592736 3.985846 2.107328 1.101196 24 H 3.906611 2.946584 4.366323 2.156047 1.100175 25 H 3.560710 2.729974 2.734043 4.343390 3.560715 11 12 13 14 15 11 C 0.000000 12 Cl 1.794800 0.000000 13 H 4.251357 4.105945 0.000000 14 H 3.931015 5.612626 6.935359 0.000000 15 H 3.491018 4.994955 4.727471 2.650070 0.000000 16 H 2.925110 4.218453 5.055695 2.470371 1.758760 17 H 3.537436 4.374565 2.579357 4.747044 2.263383 18 H 2.970051 3.217962 2.504273 5.098343 3.201288 19 H 3.491027 4.994961 5.594697 3.998194 3.722723 20 H 2.925086 4.218402 6.089531 4.200034 4.575241 21 H 3.931019 5.612621 7.340878 2.407634 3.998241 22 H 4.251362 4.105934 2.404495 7.340877 5.594674 23 H 3.537432 4.374533 4.029895 5.668701 4.468346 24 H 2.970022 3.217894 4.179068 6.099255 5.251489 25 H 1.082556 2.344260 5.298398 3.481909 3.794703 16 17 18 19 20 16 H 0.000000 17 H 2.954316 0.000000 18 H 2.837389 1.755718 0.000000 19 H 4.575219 4.468330 5.251500 0.000000 20 H 4.792040 5.275831 5.509835 1.758792 0.000000 21 H 4.200031 5.668690 6.099267 2.650039 2.470395 22 H 6.089547 4.029904 4.179075 4.727525 5.055693 23 H 5.275848 3.987130 4.652222 2.263454 2.954321 24 H 5.509834 4.652217 4.655124 3.201354 2.837376 25 H 2.924438 4.340763 3.739733 3.794725 2.924454 21 22 23 24 25 21 H 0.000000 22 H 6.935378 0.000000 23 H 4.747072 2.579346 0.000000 24 H 5.098353 2.504287 1.755724 0.000000 25 H 3.481927 5.298414 4.340784 3.739736 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.059501 1.345731 0.666142 2 6 0 2.788935 -0.052616 0.667669 3 6 0 1.587886 0.317473 1.498478 4 6 0 0.249616 0.220933 0.761003 5 6 0 0.249622 0.220799 -0.761027 6 6 0 -0.896687 0.894528 1.509136 7 6 0 1.587873 0.317148 -1.498566 8 6 0 2.788925 -0.052790 -0.667672 9 6 0 -2.059513 1.345589 -0.666410 10 6 0 -0.896698 0.894188 -1.509311 11 6 0 0.046993 -1.079667 0.000117 12 17 0 -1.516391 -1.961222 0.000195 13 1 0 -2.938300 1.698345 1.202080 14 1 0 3.705332 -0.291971 1.203845 15 1 0 1.729833 1.347577 1.861230 16 1 0 1.541835 -0.317311 2.396057 17 1 0 -0.485177 1.793862 1.993374 18 1 0 -1.238701 0.243677 2.327552 19 1 0 1.729873 1.347181 -1.861493 20 1 0 1.541803 -0.317842 -2.395983 21 1 0 3.705335 -0.292234 -1.203790 22 1 0 -2.938314 1.698090 -1.202415 23 1 0 -0.485211 1.793424 -1.993756 24 1 0 -1.238720 0.243147 -2.327572 25 1 0 0.824364 -1.833074 0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017383 0.7240156 0.6790016 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.9662073695 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151808954 A.U. after 15 cycles Convg = 0.5457D-08 -V/T = 2.0064 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 0.001244086 -0.001248193 -0.002101795 2 6 -0.000029691 0.000083661 0.000864205 3 6 0.000219694 -0.002000303 -0.000297406 4 6 -0.001467008 -0.005863501 -0.002336000 5 6 0.001348907 -0.006173785 -0.001473188 6 6 0.000700404 0.001466485 0.001258277 7 6 -0.000424771 -0.001936742 -0.000492256 8 6 -0.000446285 0.000131301 0.000741001 9 6 -0.000061256 -0.001114386 -0.002510453 10 6 -0.000984941 0.001658515 0.000738138 11 6 0.001182629 0.014479855 0.001272723 12 17 0.000028435 0.001429314 0.000408400 13 1 -0.000541576 -0.000285778 0.000240027 14 1 -0.000009986 0.000283267 -0.000553092 15 1 -0.000309877 0.000876133 -0.001108157 16 1 -0.000687857 0.000109124 0.001256868 17 1 -0.001449558 -0.000811649 -0.001789826 18 1 0.001019719 0.000617132 0.000410660 19 1 0.001051146 0.000729591 -0.000684976 20 1 -0.000127249 0.000049251 0.001430948 21 1 0.000376862 0.000241652 -0.000435183 22 1 0.000243726 -0.000370884 0.000484847 23 1 0.002012930 -0.001190631 -0.000709142 24 1 -0.000928553 0.000828581 -0.000198099 25 1 -0.001959932 -0.001988010 0.005583479 ------------------------------------------------------------------- Cartesian Forces: Max 0.014479855 RMS 0.002299087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005263079 RMS 0.001384967 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.00D-03 DEPred=-9.56D-03 R= 8.37D-01 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D-01 1.2594D+00 Trust test= 8.37D-01 RLast= 4.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.00642 0.00885 0.01019 0.01362 Eigenvalues --- 0.01390 0.01690 0.01719 0.01845 0.01932 Eigenvalues --- 0.02700 0.02856 0.03045 0.03694 0.03853 Eigenvalues --- 0.04139 0.04355 0.05514 0.05575 0.05753 Eigenvalues --- 0.05764 0.07189 0.09528 0.09618 0.09732 Eigenvalues --- 0.09734 0.09875 0.10143 0.10228 0.10439 Eigenvalues --- 0.11372 0.11446 0.15682 0.15983 0.15983 Eigenvalues --- 0.15999 0.16003 0.17989 0.18206 0.18291 Eigenvalues --- 0.20442 0.21875 0.22020 0.23197 0.28644 Eigenvalues --- 0.29016 0.29083 0.29458 0.29736 0.30720 Eigenvalues --- 0.31204 0.31584 0.31614 0.31677 0.32019 Eigenvalues --- 0.32021 0.32025 0.32057 0.32085 0.32093 Eigenvalues --- 0.32101 0.32659 0.33266 0.33284 0.33299 Eigenvalues --- 0.33846 0.35115 0.54443 0.54861 RFO step: Lambda=-2.25798260D-03 EMin= 6.18336170D-03 Quartic linear search produced a step of 0.06266. Iteration 1 RMS(Cart)= 0.02072662 RMS(Int)= 0.00030141 Iteration 2 RMS(Cart)= 0.00033422 RMS(Int)= 0.00012185 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84488 -0.00067 0.00043 -0.00177 -0.00141 2.84347 R2 2.51816 0.00046 -0.00075 -0.00002 -0.00089 2.51727 R3 2.05612 -0.00011 -0.00186 -0.00238 -0.00425 2.05187 R4 2.84699 -0.00020 0.00039 0.00002 0.00040 2.84739 R5 2.52343 0.00009 -0.00052 -0.00015 -0.00069 2.52274 R6 2.05673 -0.00022 -0.00179 -0.00265 -0.00444 2.05229 R7 2.89329 0.00100 0.00089 0.00422 0.00512 2.89841 R8 2.08115 -0.00038 -0.00159 -0.00296 -0.00456 2.07659 R9 2.07932 -0.00053 -0.00180 -0.00370 -0.00550 2.07382 R10 2.87622 0.00208 0.00147 0.01536 0.01651 2.89272 R11 2.88296 -0.00072 0.00030 -0.00214 -0.00179 2.88117 R12 2.87311 -0.00526 0.00088 -0.02046 -0.01935 2.85376 R13 2.89329 0.00100 0.00089 0.00422 0.00511 2.89841 R14 2.88295 -0.00072 0.00030 -0.00213 -0.00178 2.88118 R15 2.87314 -0.00526 0.00088 -0.02048 -0.01937 2.85376 R16 2.08096 -0.00038 -0.00170 -0.00310 -0.00480 2.07616 R17 2.07903 -0.00082 -0.00174 -0.00456 -0.00631 2.07272 R18 2.84701 -0.00020 0.00038 0.00000 0.00037 2.84739 R19 2.08114 -0.00037 -0.00159 -0.00296 -0.00455 2.07659 R20 2.07929 -0.00052 -0.00180 -0.00367 -0.00546 2.07383 R21 2.05673 -0.00022 -0.00179 -0.00265 -0.00443 2.05230 R22 2.84489 -0.00067 0.00042 -0.00178 -0.00142 2.84347 R23 2.05611 -0.00011 -0.00186 -0.00238 -0.00425 2.05187 R24 2.08096 -0.00038 -0.00170 -0.00310 -0.00480 2.07616 R25 2.07903 -0.00082 -0.00175 -0.00457 -0.00631 2.07271 R26 3.39168 0.00048 0.00408 0.00613 0.01021 3.40189 R27 2.04573 0.00017 -0.00060 -0.00014 -0.00074 2.04499 A1 2.16511 0.00114 0.00042 0.00592 0.00630 2.17140 A2 2.03216 -0.00113 -0.00079 -0.00724 -0.00801 2.02416 A3 2.08586 -0.00001 0.00039 0.00131 0.00171 2.08758 A4 2.15494 0.00029 0.00024 0.00334 0.00350 2.15844 A5 2.04159 -0.00050 -0.00045 -0.00404 -0.00454 2.03705 A6 2.08589 0.00021 0.00022 0.00143 0.00160 2.08749 A7 1.99952 0.00024 0.00018 0.00373 0.00381 2.00333 A8 1.88458 0.00068 0.00099 0.00684 0.00791 1.89249 A9 1.91930 -0.00016 0.00080 0.00360 0.00426 1.92356 A10 1.90741 -0.00091 -0.00099 -0.01144 -0.01246 1.89496 A11 1.89649 0.00065 0.00109 0.00948 0.01056 1.90704 A12 1.85075 -0.00058 -0.00227 -0.01391 -0.01615 1.83460 A13 2.07336 -0.00035 -0.00026 -0.00072 -0.00099 2.07238 A14 1.97438 0.00020 -0.00095 0.00709 0.00604 1.98042 A15 1.99488 0.00447 0.00033 0.01914 0.01949 2.01437 A16 2.08338 0.00074 -0.00001 0.00254 0.00248 2.08586 A17 2.12114 -0.00436 0.00176 -0.02914 -0.02725 2.09389 A18 2.07341 -0.00035 -0.00026 -0.00075 -0.00103 2.07238 A19 2.08340 0.00074 -0.00002 0.00252 0.00246 2.08586 A20 1.97438 0.00020 -0.00095 0.00710 0.00604 1.98042 A21 1.99487 0.00447 0.00034 0.01916 0.01951 2.01438 A22 2.12111 -0.00436 0.00176 -0.02911 -0.02722 2.09388 A23 2.02429 -0.00187 0.00007 -0.00769 -0.00763 2.01666 A24 1.86514 0.00222 0.00119 0.02728 0.02846 1.89360 A25 1.93237 -0.00070 0.00082 -0.01483 -0.01415 1.91822 A26 1.87072 0.00007 -0.00206 0.00759 0.00542 1.87614 A27 1.91471 0.00115 0.00132 -0.00254 -0.00142 1.91329 A28 1.84647 -0.00073 -0.00162 -0.00819 -0.00967 1.83679 A29 1.99949 0.00024 0.00019 0.00375 0.00384 2.00334 A30 1.90743 -0.00091 -0.00099 -0.01145 -0.01246 1.89496 A31 1.89650 0.00065 0.00109 0.00946 0.01053 1.90703 A32 1.88454 0.00068 0.00099 0.00688 0.00795 1.89249 A33 1.91929 -0.00016 0.00080 0.00360 0.00427 1.92356 A34 1.85082 -0.00059 -0.00227 -0.01396 -0.01621 1.83461 A35 2.15494 0.00029 0.00024 0.00333 0.00349 2.15843 A36 2.08588 0.00021 0.00022 0.00145 0.00162 2.08750 A37 2.04160 -0.00050 -0.00045 -0.00404 -0.00455 2.03705 A38 2.16509 0.00115 0.00042 0.00594 0.00632 2.17141 A39 2.08587 -0.00001 0.00039 0.00130 0.00171 2.08758 A40 2.03217 -0.00113 -0.00079 -0.00725 -0.00802 2.02415 A41 2.02429 -0.00187 0.00007 -0.00769 -0.00763 2.01666 A42 1.87072 0.00007 -0.00206 0.00760 0.00543 1.87615 A43 1.91473 0.00115 0.00132 -0.00256 -0.00144 1.91329 A44 1.86511 0.00222 0.00119 0.02730 0.02848 1.89359 A45 1.93236 -0.00070 0.00082 -0.01483 -0.01415 1.91822 A46 1.84648 -0.00073 -0.00162 -0.00819 -0.00968 1.83679 A47 2.13677 0.00055 0.00522 0.00575 0.01084 2.14761 A48 2.09393 -0.00484 -0.00476 -0.03634 -0.04154 2.05240 A49 2.13676 0.00055 0.00522 0.00575 0.01084 2.14761 A50 2.09396 -0.00485 -0.00476 -0.03638 -0.04158 2.05238 A51 1.85841 0.00398 -0.00060 0.03118 0.03099 1.88940 D1 -0.15605 0.00017 0.00304 0.00585 0.00893 -0.14712 D2 1.92819 0.00071 0.00132 0.03066 0.03208 1.96028 D3 -2.35214 0.00072 0.00048 0.02861 0.02899 -2.32315 D4 2.99654 -0.00007 0.00199 0.00640 0.00844 3.00497 D5 -1.20241 0.00047 0.00028 0.03122 0.03159 -1.17082 D6 0.80044 0.00049 -0.00056 0.02917 0.02850 0.82894 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.13028 -0.00024 -0.00106 0.00062 -0.00046 -3.13074 D9 3.13029 0.00024 0.00105 -0.00063 0.00045 3.13074 D10 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 0.35663 -0.00047 -0.00045 -0.01951 -0.02004 0.33659 D12 -1.77292 0.00003 -0.00003 -0.01235 -0.01243 -1.78535 D13 2.49831 0.00043 0.00170 -0.00152 0.00013 2.49845 D14 -2.82721 -0.00026 -0.00031 0.00082 0.00045 -2.82676 D15 1.32642 0.00025 0.00011 0.00798 0.00806 1.33448 D16 -0.68553 0.00065 0.00183 0.01881 0.02063 -0.66490 D17 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D18 3.09827 0.00021 0.00013 0.02075 0.02098 3.11925 D19 -3.09827 -0.00021 -0.00013 -0.02074 -0.02097 -3.11924 D20 -0.00006 0.00000 0.00000 0.00006 0.00007 0.00001 D21 -0.33881 0.00058 0.00054 0.01941 0.01996 -0.31885 D22 -2.91287 -0.00066 0.00269 0.00349 0.00620 -2.90667 D23 0.84379 0.00059 0.00047 0.01861 0.01900 0.86279 D24 1.77825 0.00095 0.00121 0.02229 0.02349 1.80174 D25 -0.79580 -0.00029 0.00336 0.00637 0.00973 -0.78608 D26 2.96086 0.00096 0.00114 0.02149 0.02253 2.98339 D27 -2.49278 0.00012 -0.00143 0.00478 0.00332 -2.48946 D28 1.21635 -0.00112 0.00072 -0.01114 -0.01044 1.20590 D29 -1.31018 0.00013 -0.00150 0.00397 0.00236 -1.30782 D30 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D31 -2.53846 -0.00111 0.00258 -0.01826 -0.01562 -2.55407 D32 2.53844 0.00111 -0.00258 0.01826 0.01561 2.55405 D33 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00001 D34 2.71882 0.00065 -0.00519 0.00892 0.00375 2.72257 D35 0.63762 -0.00106 -0.00524 -0.02665 -0.03188 0.60574 D36 -1.35936 -0.00082 -0.00291 -0.01981 -0.02268 -1.38204 D37 0.14833 -0.00021 -0.00294 -0.00596 -0.00891 0.13942 D38 -1.93287 -0.00192 -0.00299 -0.04152 -0.04454 -1.97741 D39 2.35334 -0.00168 -0.00066 -0.03468 -0.03534 2.31800 D40 -1.08771 0.00294 -0.00347 0.01294 0.00949 -1.07822 D41 3.11428 0.00123 -0.00352 -0.02263 -0.02614 3.08814 D42 1.11731 0.00148 -0.00119 -0.01579 -0.01694 1.10037 D43 2.40850 0.00099 -0.00388 -0.00023 -0.00439 2.40411 D44 -0.01697 0.00006 -0.00353 -0.01251 -0.01567 -0.03264 D45 -0.06105 0.00020 -0.00516 0.00016 -0.00513 -0.06618 D46 -2.48652 -0.00073 -0.00480 -0.01212 -0.01641 -2.50293 D47 0.33876 -0.00058 -0.00053 -0.01936 -0.01990 0.31886 D48 -1.77823 -0.00095 -0.00121 -0.02230 -0.02350 -1.80173 D49 2.49271 -0.00012 0.00144 -0.00471 -0.00325 2.48946 D50 2.91292 0.00066 -0.00269 -0.00353 -0.00623 2.90669 D51 0.79592 0.00029 -0.00337 -0.00647 -0.00983 0.78609 D52 -1.21632 0.00112 -0.00072 0.01112 0.01042 -1.20590 D53 -0.84382 -0.00059 -0.00046 -0.01857 -0.01896 -0.86278 D54 -2.96082 -0.00096 -0.00114 -0.02151 -0.02256 -2.98338 D55 1.31012 -0.00013 0.00150 -0.00392 -0.00230 1.30782 D56 -0.14824 0.00021 0.00293 0.00589 0.00884 -0.13940 D57 1.93293 0.00192 0.00299 0.04150 0.04451 1.97744 D58 -2.35326 0.00168 0.00066 0.03464 0.03529 -2.31797 D59 -2.71884 -0.00065 0.00519 -0.00889 -0.00371 -2.72255 D60 -0.63767 0.00107 0.00524 0.02672 0.03195 -0.60572 D61 1.35932 0.00082 0.00291 0.01986 0.02273 1.38206 D62 1.08777 -0.00294 0.00346 -0.01298 -0.00954 1.07823 D63 -3.11425 -0.00123 0.00351 0.02262 0.02613 -3.08812 D64 -1.11726 -0.00148 0.00119 0.01577 0.01691 -1.10034 D65 -2.40845 -0.00099 0.00388 0.00018 0.00434 -2.40411 D66 0.01707 -0.00007 0.00352 0.01240 0.01555 0.03262 D67 0.06102 -0.00020 0.00516 -0.00014 0.00516 0.06619 D68 2.48654 0.00072 0.00480 0.01208 0.01637 2.50291 D69 -0.35667 0.00047 0.00045 0.01954 0.02008 -0.33659 D70 2.82727 0.00026 0.00031 -0.00089 -0.00052 2.82675 D71 1.77284 -0.00003 0.00003 0.01243 0.01252 1.78536 D72 -1.32640 -0.00025 -0.00011 -0.00801 -0.00809 -1.33449 D73 -2.49835 -0.00043 -0.00170 0.00156 -0.00009 -2.49843 D74 0.68560 -0.00065 -0.00184 -0.01887 -0.02069 0.66491 D75 0.15601 -0.00017 -0.00303 -0.00582 -0.00890 0.14710 D76 -1.92822 -0.00071 -0.00133 -0.03066 -0.03209 -1.96030 D77 2.35212 -0.00072 -0.00048 -0.02861 -0.02900 2.32313 D78 -2.99657 0.00007 -0.00199 -0.00637 -0.00841 -3.00498 D79 1.20239 -0.00047 -0.00028 -0.03122 -0.03159 1.17080 D80 -0.80045 -0.00049 0.00056 -0.02917 -0.02850 -0.82896 Item Value Threshold Converged? Maximum Force 0.005263 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.115298 0.001800 NO RMS Displacement 0.020702 0.001200 NO Predicted change in Energy=-1.160119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319883 2.580170 -0.319734 2 6 0 -1.101334 -2.342219 0.455720 3 6 0 -1.703145 -1.029930 0.024348 4 6 0 -0.683964 0.044111 -0.375860 5 6 0 0.769245 -0.114604 0.078267 6 6 0 -1.286484 1.439870 -0.491545 7 6 0 1.150256 -1.341562 0.916038 8 6 0 0.166006 -2.480634 0.851765 9 6 0 0.944710 2.442057 0.075444 10 6 0 1.592690 1.125422 0.408176 11 6 0 0.378500 -0.402218 -1.351816 12 17 0 0.922495 0.606553 -2.740045 13 1 0 -0.710979 3.570961 -0.530312 14 1 0 -1.760410 -3.205390 0.454645 15 1 0 -2.315953 -0.640840 0.849346 16 1 0 -2.405635 -1.188916 -0.803633 17 1 0 -2.068023 1.526863 0.275706 18 1 0 -1.811237 1.536295 -1.449871 19 1 0 1.253913 -1.030724 1.964933 20 1 0 2.149076 -1.686352 0.619703 21 1 0 0.525593 -3.455062 1.169015 22 1 0 1.572215 3.321599 0.183170 23 1 0 1.804845 1.103902 1.485939 24 1 0 2.572555 1.057516 -0.079979 25 1 0 0.364751 -1.436666 -1.669321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.043997 0.000000 3 C 3.881317 1.506772 0.000000 4 C 2.562674 2.561307 1.533773 0.000000 5 C 2.933668 2.933224 2.636938 1.530764 0.000000 6 C 1.504699 3.903305 2.557277 1.524650 2.639526 7 C 4.366740 2.506564 3.005681 2.636940 1.533772 8 C 5.217301 1.334976 2.506568 2.933232 2.561307 9 C 1.332080 5.217298 4.366742 2.933666 2.562676 10 C 2.510793 4.391419 3.956690 2.639527 1.524653 11 C 3.232270 3.036560 2.573149 1.510143 1.510146 12 Cl 3.361037 4.796254 4.148967 2.913147 2.913149 13 H 1.085802 6.007523 4.739224 3.530334 4.018062 14 H 6.012278 1.086024 2.218347 3.522461 4.011705 15 H 3.965596 2.127189 1.098884 2.152597 3.223342 16 H 4.334804 2.148786 1.097416 2.160439 3.465799 17 H 2.126028 3.992079 2.594901 2.130426 3.283822 18 H 2.142666 4.379282 2.961505 2.156584 3.423384 19 H 4.553580 3.089487 3.536956 3.223344 2.152600 20 H 5.018118 3.319972 3.952840 3.465799 2.160435 21 H 6.273375 2.096211 3.486947 4.011718 3.522465 22 H 2.093482 6.269049 5.448762 4.018058 3.530334 23 H 3.155043 4.624173 4.358380 3.283843 2.130438 24 H 3.277523 5.034146 4.759194 3.423369 2.156579 25 H 4.292444 2.735915 2.703727 2.228350 2.228346 6 7 8 9 10 6 C 0.000000 7 C 3.956685 0.000000 8 C 4.391419 1.506773 0.000000 9 C 2.510793 3.881317 5.044000 0.000000 10 C 3.032823 2.557280 3.903311 1.504698 0.000000 11 C 2.627837 2.573157 3.036566 3.232269 2.627835 12 Cl 3.260331 4.148972 4.796259 3.361033 3.260320 13 H 2.207772 5.448762 6.269054 2.093483 3.488311 14 H 4.764276 3.486935 2.096200 6.273366 5.477351 15 H 2.680887 3.536957 3.089493 4.553581 4.311821 16 H 2.874094 3.952838 3.319972 5.018123 4.776112 17 H 1.098657 4.358349 4.624150 3.155035 3.685041 18 H 1.096837 4.759204 5.034157 3.277534 3.899727 19 H 4.311814 1.098884 2.127186 3.965600 2.680901 20 H 4.776108 1.097422 2.148791 4.334798 2.874088 21 H 5.477358 2.218352 1.086030 6.012285 4.764285 22 H 3.488309 4.739221 6.007524 1.085800 2.207768 23 H 3.685055 2.594912 3.992100 2.126026 1.098656 24 H 3.899714 2.961513 4.379284 2.142660 1.096833 25 H 3.519686 2.703728 2.735918 4.292440 3.519676 11 12 13 14 15 11 C 0.000000 12 Cl 1.800203 0.000000 13 H 4.200951 4.042137 0.000000 14 H 3.961819 5.651100 6.927510 0.000000 15 H 3.487425 4.992721 4.713669 2.653551 0.000000 16 H 2.944624 4.248512 5.059941 2.462874 1.743780 17 H 3.515062 4.345679 2.582551 4.745616 2.255986 18 H 2.926157 3.162634 2.489181 5.110122 3.206409 19 H 3.487433 4.992728 5.591293 4.012017 3.760383 20 H 2.944626 4.248508 6.094407 4.197475 4.591548 21 H 3.961828 5.651106 7.333610 2.408001 4.012034 22 H 4.200947 4.042128 2.405039 7.333599 5.591294 23 H 3.515069 4.345669 4.059683 5.687232 4.519995 24 H 2.926136 3.162597 4.159544 6.101867 5.257906 25 H 1.082164 2.373241 5.246986 3.486535 3.763402 16 17 18 19 20 16 H 0.000000 17 H 2.941839 0.000000 18 H 2.863164 1.744605 0.000000 19 H 4.591544 4.519956 5.257910 0.000000 20 H 4.797783 5.312910 5.509325 1.743791 0.000000 21 H 4.197482 5.687216 6.101883 2.653554 2.462880 22 H 6.094409 4.059677 4.159553 4.713673 5.059931 23 H 5.312937 4.079543 4.677819 2.256012 2.941832 24 H 5.509312 4.677796 4.617734 3.206436 2.863163 25 H 2.913046 4.299305 3.690742 3.763402 2.913038 21 22 23 24 25 21 H 0.000000 22 H 6.927514 0.000000 23 H 4.745638 2.582539 0.000000 24 H 5.110127 2.489177 1.744600 0.000000 25 H 3.486538 5.246978 4.299304 3.690711 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.033633 1.349800 0.666015 2 6 0 2.805069 -0.074579 0.667487 3 6 0 1.604934 0.289053 1.502836 4 6 0 0.262107 0.215340 0.765379 5 6 0 0.262110 0.215311 -0.765386 6 6 0 -0.880885 0.889211 1.516394 7 6 0 1.604934 0.289003 -1.502846 8 6 0 2.805073 -0.074602 -0.667488 9 6 0 -2.033635 1.349771 -0.666065 10 6 0 -0.880892 0.889141 -1.516429 11 6 0 0.012293 -1.062297 0.000023 12 17 0 -1.574520 -1.912447 0.000037 13 1 0 -2.906401 1.709579 1.202488 14 1 0 3.714644 -0.328103 1.204001 15 1 0 1.741331 1.312068 1.880170 16 1 0 1.561101 -0.342987 2.398897 17 1 0 -0.463859 1.760568 2.039724 18 1 0 -1.244017 0.223506 2.308874 19 1 0 1.741335 1.312006 -1.880213 20 1 0 1.561093 -0.343077 -2.398886 21 1 0 3.714649 -0.328152 -1.204000 22 1 0 -2.906403 1.709523 -1.202552 23 1 0 -0.463885 1.760469 -2.039819 24 1 0 -1.244029 0.223388 -2.308860 25 1 0 0.796425 -1.808095 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202923 0.7159179 0.6801018 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.5106581753 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152918998 A.U. after 10 cycles Convg = 0.8947D-08 -V/T = 2.0064 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 -0.000574350 -0.001490840 0.000642076 2 6 0.000182251 0.001852628 -0.000872708 3 6 0.002215269 0.000221296 0.000379008 4 6 -0.001214418 -0.002420376 -0.000717426 5 6 0.000901723 -0.002648676 -0.000055982 6 6 0.002420253 0.000279769 0.001945047 7 6 -0.001943991 0.000673617 -0.000924651 8 6 0.000712309 0.001794055 -0.000708067 9 6 -0.000195104 -0.001533285 0.000760492 10 6 -0.002984500 0.000869282 0.000256841 11 6 0.001050962 0.004070955 -0.001935009 12 17 -0.001031377 -0.002391705 0.002464562 13 1 -0.000384728 0.001455315 -0.000243495 14 1 -0.000833823 -0.001071293 0.000082875 15 1 -0.000498254 0.000678772 0.001053380 16 1 -0.000558327 -0.000531957 -0.001293371 17 1 -0.000832228 0.001008189 0.000454246 18 1 -0.000105864 -0.000040084 -0.001933573 19 1 -0.000059086 0.000631469 0.001190255 20 1 0.001068547 -0.000709092 -0.000781651 21 1 0.000409313 -0.001203550 0.000471164 22 1 0.000732992 0.001334505 0.000105753 23 1 0.000609757 0.000849692 0.000905303 24 1 0.001168456 -0.000179040 -0.001537005 25 1 -0.000255781 -0.001499645 0.000291934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070955 RMS 0.001286981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003551390 RMS 0.000615168 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-1.16D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0470D-01 Trust test= 9.57D-01 RLast= 2.02D-01 DXMaxT set to 6.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00630 0.00883 0.01018 0.01365 Eigenvalues --- 0.01399 0.01688 0.01716 0.01847 0.01925 Eigenvalues --- 0.02656 0.02883 0.03034 0.03701 0.03761 Eigenvalues --- 0.04078 0.04478 0.05422 0.05686 0.05750 Eigenvalues --- 0.05755 0.06569 0.09710 0.09733 0.09784 Eigenvalues --- 0.09877 0.09947 0.10143 0.10229 0.10365 Eigenvalues --- 0.11360 0.11415 0.15903 0.15985 0.15996 Eigenvalues --- 0.15999 0.16014 0.18348 0.18455 0.19219 Eigenvalues --- 0.21254 0.21881 0.22018 0.23442 0.28682 Eigenvalues --- 0.29035 0.29396 0.29695 0.30246 0.31133 Eigenvalues --- 0.31230 0.31592 0.31618 0.31943 0.32021 Eigenvalues --- 0.32022 0.32032 0.32085 0.32089 0.32101 Eigenvalues --- 0.32289 0.32845 0.33266 0.33284 0.33299 Eigenvalues --- 0.34744 0.36430 0.54470 0.54880 RFO step: Lambda=-4.29627847D-04 EMin= 5.52203676D-03 Quartic linear search produced a step of -0.02704. Iteration 1 RMS(Cart)= 0.01750456 RMS(Int)= 0.00023302 Iteration 2 RMS(Cart)= 0.00027796 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84347 -0.00066 0.00004 -0.00300 -0.00294 2.84053 R2 2.51727 -0.00011 0.00002 -0.00080 -0.00074 2.51652 R3 2.05187 0.00151 0.00011 0.00407 0.00418 2.05605 R4 2.84739 -0.00092 -0.00001 -0.00249 -0.00249 2.84490 R5 2.52274 0.00044 0.00002 0.00104 0.00107 2.52380 R6 2.05229 0.00136 0.00012 0.00356 0.00368 2.05597 R7 2.89841 -0.00153 -0.00014 -0.00439 -0.00453 2.89388 R8 2.07659 0.00131 0.00012 0.00348 0.00361 2.08020 R9 2.07382 0.00141 0.00015 0.00369 0.00384 2.07765 R10 2.89272 -0.00013 -0.00045 0.00477 0.00424 2.89697 R11 2.88117 0.00089 0.00005 0.00305 0.00308 2.88425 R12 2.85376 -0.00032 0.00052 -0.00561 -0.00507 2.84868 R13 2.89841 -0.00153 -0.00014 -0.00439 -0.00453 2.89388 R14 2.88118 0.00089 0.00005 0.00305 0.00308 2.88425 R15 2.85376 -0.00032 0.00052 -0.00562 -0.00508 2.84868 R16 2.07616 0.00099 0.00013 0.00254 0.00267 2.07883 R17 2.07272 0.00174 0.00017 0.00447 0.00465 2.07737 R18 2.84739 -0.00092 -0.00001 -0.00249 -0.00249 2.84489 R19 2.07659 0.00131 0.00012 0.00348 0.00361 2.08020 R20 2.07383 0.00141 0.00015 0.00368 0.00383 2.07765 R21 2.05230 0.00135 0.00012 0.00355 0.00367 2.05597 R22 2.84347 -0.00066 0.00004 -0.00300 -0.00294 2.84052 R23 2.05187 0.00152 0.00011 0.00407 0.00418 2.05605 R24 2.07616 0.00099 0.00013 0.00254 0.00267 2.07883 R25 2.07271 0.00174 0.00017 0.00448 0.00465 2.07737 R26 3.40189 -0.00355 -0.00028 -0.01068 -0.01096 3.39093 R27 2.04499 0.00135 0.00002 0.00367 0.00369 2.04869 A1 2.17140 -0.00019 -0.00017 0.00058 0.00028 2.17169 A2 2.02416 0.00028 0.00022 0.00015 0.00039 2.02455 A3 2.08758 -0.00009 -0.00005 -0.00061 -0.00063 2.08695 A4 2.15844 -0.00002 -0.00009 0.00115 0.00105 2.15949 A5 2.03705 0.00002 0.00012 -0.00093 -0.00080 2.03625 A6 2.08749 -0.00001 -0.00004 -0.00021 -0.00025 2.08724 A7 2.00333 -0.00021 -0.00010 -0.00162 -0.00173 2.00160 A8 1.89249 0.00026 -0.00021 0.00395 0.00373 1.89622 A9 1.92356 -0.00017 -0.00012 -0.00237 -0.00248 1.92109 A10 1.89496 -0.00012 0.00034 -0.00224 -0.00189 1.89307 A11 1.90704 0.00008 -0.00029 0.00113 0.00084 1.90788 A12 1.83460 0.00020 0.00044 0.00144 0.00188 1.83648 A13 2.07238 0.00019 0.00003 0.00063 0.00067 2.07305 A14 1.98042 0.00031 -0.00016 0.00214 0.00204 1.98246 A15 2.01437 -0.00047 -0.00053 0.00038 -0.00017 2.01420 A16 2.08586 -0.00050 -0.00007 -0.00184 -0.00199 2.08387 A17 2.09389 0.00031 0.00074 -0.00134 -0.00064 2.09325 A18 2.07238 0.00019 0.00003 0.00062 0.00067 2.07305 A19 2.08586 -0.00050 -0.00007 -0.00184 -0.00199 2.08387 A20 1.98042 0.00031 -0.00016 0.00214 0.00204 1.98246 A21 2.01438 -0.00047 -0.00053 0.00038 -0.00017 2.01421 A22 2.09388 0.00031 0.00074 -0.00133 -0.00063 2.09325 A23 2.01666 0.00071 0.00021 0.00512 0.00514 2.02180 A24 1.89360 -0.00080 -0.00077 -0.00063 -0.00139 1.89220 A25 1.91822 -0.00021 0.00038 -0.00657 -0.00614 1.91208 A26 1.87614 0.00058 -0.00015 0.00807 0.00795 1.88409 A27 1.91329 -0.00051 0.00004 -0.00579 -0.00568 1.90762 A28 1.83679 0.00019 0.00026 -0.00022 0.00003 1.83682 A29 2.00334 -0.00021 -0.00010 -0.00161 -0.00173 2.00160 A30 1.89496 -0.00012 0.00034 -0.00225 -0.00190 1.89306 A31 1.90703 0.00008 -0.00028 0.00114 0.00085 1.90788 A32 1.89249 0.00026 -0.00022 0.00396 0.00374 1.89623 A33 1.92356 -0.00017 -0.00012 -0.00237 -0.00247 1.92109 A34 1.83461 0.00020 0.00044 0.00142 0.00186 1.83647 A35 2.15843 -0.00001 -0.00009 0.00115 0.00106 2.15949 A36 2.08750 -0.00001 -0.00004 -0.00021 -0.00025 2.08725 A37 2.03705 0.00002 0.00012 -0.00093 -0.00080 2.03625 A38 2.17141 -0.00019 -0.00017 0.00059 0.00029 2.17169 A39 2.08758 -0.00009 -0.00005 -0.00061 -0.00064 2.08694 A40 2.02415 0.00028 0.00022 0.00015 0.00039 2.02455 A41 2.01666 0.00071 0.00021 0.00512 0.00514 2.02180 A42 1.87615 0.00058 -0.00015 0.00807 0.00794 1.88409 A43 1.91329 -0.00051 0.00004 -0.00579 -0.00568 1.90761 A44 1.89359 -0.00080 -0.00077 -0.00063 -0.00139 1.89221 A45 1.91822 -0.00021 0.00038 -0.00657 -0.00613 1.91208 A46 1.83679 0.00019 0.00026 -0.00022 0.00003 1.83682 A47 2.14761 -0.00003 -0.00029 0.00465 0.00431 2.15192 A48 2.05240 -0.00002 0.00112 -0.01116 -0.00998 2.04241 A49 2.14761 -0.00003 -0.00029 0.00465 0.00431 2.15192 A50 2.05238 -0.00002 0.00112 -0.01116 -0.00998 2.04241 A51 1.88940 0.00003 -0.00084 0.00594 0.00511 1.89451 D1 -0.14712 0.00015 -0.00024 0.03041 0.03019 -0.11692 D2 1.96028 0.00078 -0.00087 0.04385 0.04298 2.00326 D3 -2.32315 0.00046 -0.00078 0.03974 0.03900 -2.28415 D4 3.00497 -0.00018 -0.00023 0.01642 0.01621 3.02118 D5 -1.17082 0.00044 -0.00085 0.02987 0.02899 -1.14183 D6 0.82894 0.00012 -0.00077 0.02576 0.02501 0.85395 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.13074 -0.00035 0.00001 -0.01446 -0.01446 3.13799 D9 3.13074 0.00035 -0.00001 0.01447 0.01446 -3.13798 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33659 0.00010 0.00054 -0.00061 -0.00006 0.33653 D12 -1.78535 0.00020 0.00034 0.00043 0.00077 -1.78458 D13 2.49845 -0.00009 0.00000 -0.00222 -0.00221 2.49623 D14 -2.82676 0.00001 -0.00001 0.00012 0.00011 -2.82665 D15 1.33448 0.00011 -0.00022 0.00115 0.00094 1.33542 D16 -0.66490 -0.00018 -0.00056 -0.00150 -0.00205 -0.66695 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 3.11925 -0.00009 -0.00057 0.00074 0.00016 3.11941 D19 -3.11924 0.00009 0.00057 -0.00075 -0.00017 -3.11941 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D21 -0.31885 -0.00013 -0.00054 0.00072 0.00017 -0.31868 D22 -2.90667 0.00003 -0.00017 -0.00031 -0.00045 -2.90712 D23 0.86279 -0.00031 -0.00051 -0.00145 -0.00196 0.86084 D24 1.80174 -0.00002 -0.00064 0.00306 0.00241 1.80415 D25 -0.78608 0.00014 -0.00026 0.00203 0.00178 -0.78429 D26 2.98339 -0.00020 -0.00061 0.00088 0.00028 2.98367 D27 -2.48946 0.00019 -0.00009 0.00416 0.00406 -2.48541 D28 1.20590 0.00035 0.00028 0.00313 0.00343 1.20934 D29 -1.30782 0.00002 -0.00006 0.00198 0.00193 -1.30589 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.55407 -0.00010 0.00042 -0.00240 -0.00199 -2.55606 D32 2.55405 0.00010 -0.00042 0.00241 0.00200 2.55606 D33 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D34 2.72257 -0.00008 -0.00010 -0.02710 -0.02719 2.69537 D35 0.60574 0.00004 0.00086 -0.03573 -0.03488 0.57086 D36 -1.38204 -0.00024 0.00061 -0.03684 -0.03624 -1.41827 D37 0.13942 -0.00016 0.00024 -0.02901 -0.02875 0.11066 D38 -1.97741 -0.00004 0.00120 -0.03763 -0.03644 -2.01385 D39 2.31800 -0.00032 0.00096 -0.03874 -0.03780 2.28020 D40 -1.07822 -0.00004 -0.00026 -0.02514 -0.02536 -1.10358 D41 3.08814 0.00009 0.00071 -0.03377 -0.03305 3.05509 D42 1.10037 -0.00019 0.00046 -0.03488 -0.03441 1.06596 D43 2.40411 -0.00043 0.00012 -0.00619 -0.00607 2.39804 D44 -0.03264 -0.00041 0.00042 -0.00716 -0.00674 -0.03938 D45 -0.06618 -0.00077 0.00014 -0.00879 -0.00871 -0.07490 D46 -2.50293 -0.00075 0.00044 -0.00976 -0.00938 -2.51231 D47 0.31886 0.00013 0.00054 -0.00072 -0.00017 0.31869 D48 -1.80173 0.00002 0.00064 -0.00306 -0.00241 -1.80415 D49 2.48946 -0.00019 0.00009 -0.00414 -0.00404 2.48542 D50 2.90669 -0.00003 0.00017 0.00029 0.00044 2.90712 D51 0.78609 -0.00014 0.00027 -0.00206 -0.00181 0.78428 D52 -1.20590 -0.00035 -0.00028 -0.00314 -0.00344 -1.20934 D53 -0.86278 0.00031 0.00051 0.00145 0.00196 -0.86083 D54 -2.98338 0.00020 0.00061 -0.00089 -0.00029 -2.98367 D55 1.30782 -0.00002 0.00006 -0.00197 -0.00192 1.30590 D56 -0.13940 0.00016 -0.00024 0.02898 0.02873 -0.11067 D57 1.97744 0.00004 -0.00120 0.03761 0.03641 2.01385 D58 -2.31797 0.00031 -0.00095 0.03871 0.03777 -2.28020 D59 -2.72255 0.00008 0.00010 0.02710 0.02719 -2.69536 D60 -0.60572 -0.00004 -0.00086 0.03573 0.03487 -0.57084 D61 1.38206 0.00024 -0.00061 0.03683 0.03623 1.41829 D62 1.07823 0.00004 0.00026 0.02513 0.02535 1.10358 D63 -3.08812 -0.00009 -0.00071 0.03375 0.03303 -3.05509 D64 -1.10034 0.00019 -0.00046 0.03486 0.03439 -1.06595 D65 -2.40411 0.00043 -0.00012 0.00618 0.00607 -2.39804 D66 0.03262 0.00041 -0.00042 0.00716 0.00675 0.03937 D67 0.06619 0.00077 -0.00014 0.00880 0.00872 0.07490 D68 2.50291 0.00075 -0.00044 0.00978 0.00940 2.51231 D69 -0.33659 -0.00010 -0.00054 0.00062 0.00006 -0.33653 D70 2.82675 -0.00001 0.00001 -0.00012 -0.00011 2.82664 D71 1.78536 -0.00020 -0.00034 -0.00042 -0.00077 1.78459 D72 -1.33449 -0.00011 0.00022 -0.00115 -0.00094 -1.33543 D73 -2.49843 0.00009 0.00000 0.00222 0.00221 -2.49623 D74 0.66491 0.00018 0.00056 0.00148 0.00204 0.66694 D75 0.14710 -0.00015 0.00024 -0.03040 -0.03019 0.11692 D76 -1.96030 -0.00078 0.00087 -0.04384 -0.04297 -2.00327 D77 2.32313 -0.00046 0.00078 -0.03974 -0.03899 2.28413 D78 -3.00498 0.00018 0.00023 -0.01642 -0.01620 -3.02118 D79 1.17080 -0.00044 0.00085 -0.02986 -0.02898 1.14182 D80 -0.82896 -0.00012 0.00077 -0.02576 -0.02501 -0.85396 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.081594 0.001800 NO RMS Displacement 0.017481 0.001200 NO Predicted change in Energy=-2.237573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326912 2.582001 -0.295942 2 6 0 -1.101950 -2.338217 0.458141 3 6 0 -1.703757 -1.028382 0.023916 4 6 0 -0.684636 0.041498 -0.378401 5 6 0 0.770707 -0.117450 0.076385 6 6 0 -1.283198 1.440280 -0.499479 7 6 0 1.151300 -1.340196 0.916113 8 6 0 0.165926 -2.476688 0.854353 9 6 0 0.937307 2.443927 0.099124 10 6 0 1.594600 1.125981 0.399818 11 6 0 0.376937 -0.409075 -1.349212 12 17 0 0.920777 0.580847 -2.743549 13 1 0 -0.721588 3.576058 -0.495579 14 1 0 -1.762609 -3.202633 0.459247 15 1 0 -2.317670 -0.632892 0.847593 16 1 0 -2.405663 -1.192441 -0.806261 17 1 0 -2.092010 1.528204 0.240958 18 1 0 -1.774529 1.541781 -1.477610 19 1 0 1.257863 -1.023386 1.964932 20 1 0 2.149885 -1.689972 0.617335 21 1 0 0.525305 -3.452506 1.174211 22 1 0 1.562165 3.326636 0.218090 23 1 0 1.843911 1.098343 1.470909 24 1 0 2.559811 1.068405 -0.123157 25 1 0 0.357831 -1.449924 -1.651836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.037645 0.000000 3 C 3.877225 1.505454 0.000000 4 C 2.566889 2.556755 1.531374 0.000000 5 C 2.937759 2.929912 2.637332 1.533009 0.000000 6 C 1.503142 3.902170 2.558340 1.526279 2.641338 7 C 4.363235 2.506575 3.007423 2.637329 1.531373 8 C 5.211180 1.335539 2.506577 2.929914 2.556755 9 C 1.331687 5.211177 4.363233 2.937754 2.566890 10 C 2.509240 4.390382 3.957492 2.641334 1.526280 11 C 3.248279 3.029062 2.568717 1.507458 1.507457 12 Cl 3.398841 4.781546 4.139645 2.908982 2.908981 13 H 1.088014 6.002742 4.736603 3.536696 4.024437 14 H 6.007788 1.087973 2.218185 3.519668 4.010314 15 H 3.950484 2.130208 1.100793 2.150502 3.224672 16 H 4.339129 2.147367 1.099446 2.160463 3.467563 17 H 2.124692 3.997074 2.594992 2.138832 3.306117 18 H 2.138689 4.387925 2.977470 2.155685 3.412649 19 H 4.541131 3.093205 3.541011 3.224668 2.150500 20 H 5.021788 3.319638 3.954795 3.467563 2.160460 21 H 6.269202 2.098179 3.488305 4.010314 3.519665 22 H 2.094594 6.264638 5.447030 4.024432 3.536696 23 H 3.167881 4.638291 4.382088 3.306118 2.138835 24 H 3.264046 5.035025 4.753542 3.412642 2.155682 25 H 4.308565 2.715147 2.689978 2.220971 2.220968 6 7 8 9 10 6 C 0.000000 7 C 3.957490 0.000000 8 C 4.390382 1.505453 0.000000 9 C 2.509238 3.877222 5.037643 0.000000 10 C 3.031376 2.558341 3.902170 1.503141 0.000000 11 C 2.626444 2.568720 3.029067 3.248279 2.626445 12 Cl 3.260671 4.139647 4.781550 3.398843 3.260670 13 H 2.208386 5.447031 6.264641 2.094594 3.488458 14 H 4.765042 3.488303 2.098178 6.269200 5.478255 15 H 2.680070 3.541006 3.093198 4.541134 4.312771 16 H 2.878413 3.954793 3.319638 5.021787 4.778264 17 H 1.100070 4.382078 4.638285 3.167874 3.711888 18 H 1.099295 4.753544 5.035028 3.264049 3.879260 19 H 4.312767 1.100793 2.130211 3.950475 2.680065 20 H 4.778265 1.099448 2.147369 4.339126 2.878411 21 H 5.478255 2.218183 1.087972 6.007784 4.765041 22 H 3.488457 4.736599 6.002740 1.088015 2.208384 23 H 3.711894 2.594992 3.997077 2.124693 1.100070 24 H 3.879256 2.977473 4.387926 2.138688 1.099295 25 H 3.517695 2.689980 2.715152 4.308565 3.517694 11 12 13 14 15 11 C 0.000000 12 Cl 1.794403 0.000000 13 H 4.220988 4.089257 0.000000 14 H 3.956279 5.636770 6.924310 0.000000 15 H 3.483813 4.985679 4.697537 2.657532 0.000000 16 H 2.941312 4.238258 5.066677 2.460874 1.748163 17 H 3.518152 4.345302 2.571818 4.747312 2.255940 18 H 2.907083 3.129004 2.492259 5.124551 3.229671 19 H 3.483814 4.985678 5.579178 4.017394 3.766346 20 H 2.941318 4.238263 6.100411 4.197707 4.596682 21 H 3.956279 5.636770 7.331006 2.410013 4.017389 22 H 4.220989 4.089260 2.405631 7.331005 5.579180 23 H 3.518154 4.345300 4.072828 5.703406 4.550214 24 H 2.907078 3.128994 4.146637 6.104447 5.256100 25 H 1.084118 2.373347 5.269020 3.467697 3.751398 16 17 18 19 20 16 H 0.000000 17 H 2.932057 0.000000 18 H 2.885309 1.747700 0.000000 19 H 4.596685 4.550202 5.256099 0.000000 20 H 4.798665 5.337789 5.498550 1.748159 0.000000 21 H 4.197706 5.703400 6.104449 2.657537 2.460873 22 H 6.100411 4.072821 4.146642 4.697526 5.066673 23 H 5.337796 4.145965 4.688658 2.255936 2.932049 24 H 5.498544 4.688649 4.565647 3.229671 2.885310 25 H 2.901412 4.295769 3.677990 3.751400 2.901416 21 22 23 24 25 21 H 0.000000 22 H 6.924306 0.000000 23 H 4.747312 2.571813 0.000000 24 H 5.124550 2.492259 1.747699 0.000000 25 H 3.467697 5.269020 4.295769 3.677983 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.034155 1.364387 0.665854 2 6 0 2.798652 -0.057528 0.667769 3 6 0 1.597925 0.297212 1.503715 4 6 0 0.258265 0.213907 0.766505 5 6 0 0.258266 0.213915 -0.766504 6 6 0 -0.893456 0.878573 1.515695 7 6 0 1.597926 0.297240 -1.503708 8 6 0 2.798654 -0.057512 -0.667770 9 6 0 -2.034152 1.364399 -0.665833 10 6 0 -0.893457 0.878595 -1.515681 11 6 0 0.020139 -1.062097 -0.000007 12 17 0 -1.548721 -1.933051 -0.000015 13 1 0 -2.906096 1.732016 1.202828 14 1 0 3.711684 -0.305398 1.205003 15 1 0 1.723864 1.322829 1.883183 16 1 0 1.560328 -0.339375 2.399329 17 1 0 -0.485961 1.735032 2.072991 18 1 0 -1.273770 0.189141 2.282828 19 1 0 1.723858 1.322861 -1.883163 20 1 0 1.560328 -0.339331 -2.399336 21 1 0 3.711683 -0.305377 -1.205009 22 1 0 -2.906091 1.732040 -1.202803 23 1 0 -0.485964 1.735058 -2.072974 24 1 0 -1.273772 0.189168 -2.282819 25 1 0 0.820511 -1.793340 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105396 0.7194587 0.6804506 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.5027541832 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153195970 A.U. after 10 cycles Convg = 0.8507D-08 -V/T = 2.0064 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 -0.000318035 -0.000149858 -0.000369392 2 6 -0.000117996 0.000139288 -0.000128549 3 6 0.000318551 0.000491646 0.000335789 4 6 -0.000846384 -0.000139250 0.000522429 5 6 0.000355812 -0.000268765 0.000899820 6 6 0.000381949 -0.000029075 0.000439177 7 6 -0.000345673 0.000564205 0.000127067 8 6 0.000195042 0.000105877 -0.000032149 9 6 0.000434123 -0.000230794 -0.000134788 10 6 -0.000559039 0.000072575 0.000144239 11 6 0.000866660 0.000762412 -0.002504821 12 17 -0.000567759 -0.000869162 0.001512957 13 1 -0.000107351 0.000075844 0.000346033 14 1 0.000046560 -0.000097983 0.000092761 15 1 -0.000000402 -0.000155735 0.000164031 16 1 0.000006462 -0.000122200 -0.000273754 17 1 -0.000052992 0.000197690 -0.000167568 18 1 0.000105570 -0.000047727 -0.000539924 19 1 -0.000123353 -0.000142438 0.000126139 20 1 0.000124075 -0.000135450 -0.000236676 21 1 -0.000109164 -0.000081414 0.000044702 22 1 -0.000093835 0.000074311 0.000350092 23 1 0.000175533 0.000172505 -0.000095885 24 1 0.000210107 -0.000058677 -0.000507162 25 1 0.000021536 -0.000127826 -0.000114568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504821 RMS 0.000470109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001826228 RMS 0.000198268 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.77D-04 DEPred=-2.24D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.0170D+00 5.5088D-01 Trust test= 1.24D+00 RLast= 1.84D-01 DXMaxT set to 6.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00347 0.00630 0.00883 0.01017 0.01373 Eigenvalues --- 0.01461 0.01688 0.01714 0.01846 0.01921 Eigenvalues --- 0.02659 0.02890 0.03030 0.03703 0.03924 Eigenvalues --- 0.04085 0.04515 0.05494 0.05720 0.05732 Eigenvalues --- 0.05762 0.07084 0.09721 0.09733 0.09777 Eigenvalues --- 0.09938 0.10005 0.10128 0.10229 0.10445 Eigenvalues --- 0.11388 0.11424 0.15851 0.15996 0.15999 Eigenvalues --- 0.16000 0.16030 0.18369 0.18499 0.19149 Eigenvalues --- 0.21218 0.21898 0.22013 0.23494 0.28689 Eigenvalues --- 0.28906 0.29053 0.29492 0.29947 0.31163 Eigenvalues --- 0.31233 0.31608 0.31623 0.31933 0.32021 Eigenvalues --- 0.32021 0.32030 0.32080 0.32085 0.32101 Eigenvalues --- 0.32265 0.32716 0.33266 0.33284 0.33299 Eigenvalues --- 0.34870 0.36946 0.54472 0.54928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.95432845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39940 -0.39940 Iteration 1 RMS(Cart)= 0.01827163 RMS(Int)= 0.00022382 Iteration 2 RMS(Cart)= 0.00027831 RMS(Int)= 0.00005556 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84053 -0.00024 -0.00117 -0.00064 -0.00178 2.83874 R2 2.51652 0.00016 -0.00030 0.00071 0.00046 2.51699 R3 2.05605 0.00004 0.00167 -0.00052 0.00115 2.05720 R4 2.84490 -0.00010 -0.00099 -0.00014 -0.00112 2.84377 R5 2.52380 -0.00005 0.00043 -0.00034 0.00010 2.52391 R6 2.05597 0.00005 0.00147 -0.00044 0.00104 2.05701 R7 2.89388 -0.00028 -0.00181 -0.00015 -0.00197 2.89190 R8 2.08020 0.00007 0.00144 -0.00040 0.00105 2.08124 R9 2.07765 0.00022 0.00153 0.00022 0.00175 2.07940 R10 2.89697 0.00020 0.00169 0.00087 0.00244 2.89941 R11 2.88425 -0.00002 0.00123 -0.00091 0.00030 2.88455 R12 2.84868 0.00057 -0.00203 0.00193 -0.00007 2.84861 R13 2.89388 -0.00028 -0.00181 -0.00015 -0.00197 2.89190 R14 2.88425 -0.00002 0.00123 -0.00091 0.00030 2.88455 R15 2.84868 0.00057 -0.00203 0.00193 -0.00007 2.84861 R16 2.07883 -0.00006 0.00107 -0.00076 0.00030 2.07913 R17 2.07737 0.00043 0.00186 0.00090 0.00275 2.08012 R18 2.84489 -0.00010 -0.00100 -0.00014 -0.00113 2.84377 R19 2.08020 0.00007 0.00144 -0.00039 0.00105 2.08124 R20 2.07765 0.00022 0.00153 0.00022 0.00174 2.07940 R21 2.05597 0.00005 0.00147 -0.00043 0.00103 2.05700 R22 2.84052 -0.00024 -0.00118 -0.00064 -0.00178 2.83874 R23 2.05605 0.00004 0.00167 -0.00052 0.00115 2.05720 R24 2.07883 -0.00006 0.00107 -0.00076 0.00030 2.07913 R25 2.07737 0.00043 0.00186 0.00090 0.00275 2.08012 R26 3.39093 -0.00183 -0.00438 -0.00677 -0.01114 3.37979 R27 2.04869 0.00015 0.00147 0.00002 0.00149 2.05018 A1 2.17169 -0.00005 0.00011 0.00097 0.00089 2.17257 A2 2.02455 0.00005 0.00016 -0.00068 -0.00044 2.02410 A3 2.08695 0.00001 -0.00025 -0.00026 -0.00044 2.08651 A4 2.15949 -0.00001 0.00042 -0.00007 0.00034 2.15983 A5 2.03625 0.00013 -0.00032 0.00100 0.00069 2.03694 A6 2.08724 -0.00012 -0.00010 -0.00094 -0.00104 2.08621 A7 2.00160 0.00001 -0.00069 0.00068 -0.00004 2.00156 A8 1.89622 -0.00015 0.00149 -0.00174 -0.00025 1.89597 A9 1.92109 -0.00004 -0.00099 -0.00094 -0.00191 1.91918 A10 1.89307 0.00016 -0.00076 0.00188 0.00114 1.89421 A11 1.90788 -0.00006 0.00034 -0.00052 -0.00018 1.90770 A12 1.83648 0.00008 0.00075 0.00068 0.00142 1.83790 A13 2.07305 -0.00003 0.00027 -0.00031 -0.00001 2.07304 A14 1.98246 0.00014 0.00081 0.00077 0.00169 1.98415 A15 2.01420 0.00012 -0.00007 0.00272 0.00263 2.01683 A16 2.08387 -0.00011 -0.00080 0.00091 -0.00003 2.08384 A17 2.09325 -0.00027 -0.00026 -0.00496 -0.00526 2.08800 A18 2.07305 -0.00003 0.00027 -0.00031 -0.00001 2.07304 A19 2.08387 -0.00011 -0.00080 0.00091 -0.00003 2.08384 A20 1.98246 0.00014 0.00081 0.00077 0.00169 1.98415 A21 2.01421 0.00012 -0.00007 0.00272 0.00262 2.01683 A22 2.09325 -0.00027 -0.00025 -0.00496 -0.00525 2.08800 A23 2.02180 0.00017 0.00205 0.00021 0.00198 2.02378 A24 1.89220 -0.00017 -0.00056 0.00036 -0.00014 1.89207 A25 1.91208 -0.00004 -0.00245 -0.00082 -0.00319 1.90889 A26 1.88409 0.00007 0.00318 0.00058 0.00381 1.88790 A27 1.90762 -0.00011 -0.00227 -0.00052 -0.00269 1.90492 A28 1.83682 0.00006 0.00001 0.00023 0.00022 1.83704 A29 2.00160 0.00001 -0.00069 0.00068 -0.00004 2.00156 A30 1.89306 0.00016 -0.00076 0.00188 0.00114 1.89420 A31 1.90788 -0.00006 0.00034 -0.00052 -0.00018 1.90770 A32 1.89623 -0.00015 0.00149 -0.00174 -0.00025 1.89598 A33 1.92109 -0.00004 -0.00099 -0.00094 -0.00191 1.91918 A34 1.83647 0.00008 0.00074 0.00068 0.00142 1.83789 A35 2.15949 -0.00001 0.00042 -0.00007 0.00034 2.15983 A36 2.08725 -0.00012 -0.00010 -0.00094 -0.00104 2.08621 A37 2.03625 0.00013 -0.00032 0.00101 0.00069 2.03694 A38 2.17169 -0.00006 0.00011 0.00097 0.00088 2.17257 A39 2.08694 0.00001 -0.00025 -0.00026 -0.00044 2.08651 A40 2.02455 0.00005 0.00016 -0.00068 -0.00044 2.02410 A41 2.02180 0.00017 0.00205 0.00021 0.00197 2.02378 A42 1.88409 0.00007 0.00317 0.00058 0.00381 1.88790 A43 1.90761 -0.00011 -0.00227 -0.00052 -0.00269 1.90492 A44 1.89221 -0.00017 -0.00055 0.00036 -0.00014 1.89207 A45 1.91208 -0.00004 -0.00245 -0.00082 -0.00319 1.90889 A46 1.83682 0.00006 0.00001 0.00023 0.00022 1.83704 A47 2.15192 -0.00005 0.00172 -0.00227 -0.00061 2.15131 A48 2.04241 0.00007 -0.00399 0.00055 -0.00336 2.03905 A49 2.15192 -0.00005 0.00172 -0.00227 -0.00061 2.15131 A50 2.04241 0.00007 -0.00399 0.00055 -0.00336 2.03905 A51 1.89451 0.00004 0.00204 0.00238 0.00442 1.89893 D1 -0.11692 0.00010 0.01206 0.02093 0.03302 -0.08390 D2 2.00326 0.00018 0.01717 0.02211 0.03927 2.04253 D3 -2.28415 0.00014 0.01558 0.02215 0.03778 -2.24637 D4 3.02118 0.00016 0.00647 0.03037 0.03685 3.05803 D5 -1.14183 0.00025 0.01158 0.03155 0.04310 -1.09873 D6 0.85395 0.00021 0.00999 0.03159 0.04161 0.89556 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 3.13799 0.00007 -0.00577 0.00975 0.00396 -3.14124 D9 -3.13798 -0.00007 0.00578 -0.00975 -0.00396 3.14125 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33653 0.00007 -0.00002 -0.00095 -0.00096 0.33557 D12 -1.78458 -0.00004 0.00031 -0.00255 -0.00222 -1.78680 D13 2.49623 -0.00003 -0.00088 -0.00188 -0.00275 2.49348 D14 -2.82665 0.00004 0.00004 -0.00140 -0.00136 -2.82801 D15 1.33542 -0.00006 0.00037 -0.00300 -0.00262 1.33280 D16 -0.66695 -0.00005 -0.00082 -0.00233 -0.00315 -0.67010 D17 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D18 3.11941 -0.00002 0.00007 -0.00045 -0.00039 3.11902 D19 -3.11941 0.00002 -0.00007 0.00045 0.00039 -3.11902 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.31868 -0.00006 0.00007 0.00093 0.00098 -0.31770 D22 -2.90712 -0.00004 -0.00018 -0.00176 -0.00190 -2.90903 D23 0.86084 0.00007 -0.00078 0.00219 0.00142 0.86225 D24 1.80415 -0.00012 0.00096 0.00055 0.00148 1.80563 D25 -0.78429 -0.00010 0.00071 -0.00214 -0.00140 -0.78569 D26 2.98367 0.00001 0.00011 0.00181 0.00192 2.98559 D27 -2.48541 0.00002 0.00162 0.00208 0.00368 -2.48173 D28 1.20934 0.00005 0.00137 -0.00061 0.00080 1.21014 D29 -1.30589 0.00016 0.00077 0.00334 0.00412 -1.30177 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 -2.55606 -0.00006 -0.00080 -0.00277 -0.00359 -2.55965 D32 2.55606 0.00006 0.00080 0.00278 0.00360 2.55966 D33 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D34 2.69537 -0.00009 -0.01086 -0.01753 -0.02838 2.66699 D35 0.57086 -0.00004 -0.01393 -0.01859 -0.03251 0.53835 D36 -1.41827 -0.00010 -0.01447 -0.01890 -0.03340 -1.45167 D37 0.11066 -0.00009 -0.01148 -0.01982 -0.03130 0.07937 D38 -2.01385 -0.00005 -0.01455 -0.02087 -0.03543 -2.04927 D39 2.28020 -0.00011 -0.01510 -0.02119 -0.03631 2.24389 D40 -1.10358 -0.00004 -0.01013 -0.01854 -0.02863 -1.13221 D41 3.05509 0.00000 -0.01320 -0.01959 -0.03275 3.02234 D42 1.06596 -0.00005 -0.01374 -0.01991 -0.03364 1.03232 D43 2.39804 0.00018 -0.00243 0.00385 0.00143 2.39947 D44 -0.03938 0.00006 -0.00269 0.00182 -0.00088 -0.04025 D45 -0.07490 0.00013 -0.00348 0.00563 0.00208 -0.07281 D46 -2.51231 0.00001 -0.00375 0.00361 -0.00022 -2.51253 D47 0.31869 0.00006 -0.00007 -0.00094 -0.00099 0.31771 D48 -1.80415 0.00012 -0.00096 -0.00055 -0.00149 -1.80563 D49 2.48542 -0.00003 -0.00162 -0.00209 -0.00369 2.48173 D50 2.90712 0.00004 0.00017 0.00176 0.00190 2.90902 D51 0.78428 0.00010 -0.00072 0.00215 0.00140 0.78568 D52 -1.20934 -0.00005 -0.00137 0.00061 -0.00080 -1.21014 D53 -0.86083 -0.00007 0.00078 -0.00219 -0.00142 -0.86225 D54 -2.98367 -0.00001 -0.00012 -0.00180 -0.00192 -2.98559 D55 1.30590 -0.00016 -0.00077 -0.00335 -0.00412 1.30177 D56 -0.11067 0.00010 0.01148 0.01982 0.03129 -0.07937 D57 2.01385 0.00005 0.01454 0.02087 0.03542 2.04927 D58 -2.28020 0.00011 0.01509 0.02119 0.03630 -2.24390 D59 -2.69536 0.00009 0.01086 0.01752 0.02838 -2.66699 D60 -0.57084 0.00004 0.01393 0.01858 0.03250 -0.53835 D61 1.41829 0.00010 0.01447 0.01889 0.03338 1.45167 D62 1.10358 0.00004 0.01013 0.01854 0.02862 1.13220 D63 -3.05509 0.00000 0.01319 0.01959 0.03275 -3.02234 D64 -1.06595 0.00006 0.01374 0.01991 0.03363 -1.03232 D65 -2.39804 -0.00018 0.00242 -0.00384 -0.00143 -2.39947 D66 0.03937 -0.00006 0.00269 -0.00181 0.00089 0.04026 D67 0.07490 -0.00013 0.00348 -0.00564 -0.00209 0.07282 D68 2.51231 -0.00001 0.00375 -0.00361 0.00023 2.51254 D69 -0.33653 -0.00007 0.00003 0.00094 0.00096 -0.33557 D70 2.82664 -0.00004 -0.00004 0.00141 0.00137 2.82801 D71 1.78459 0.00004 -0.00031 0.00254 0.00222 1.78681 D72 -1.33543 0.00006 -0.00037 0.00300 0.00263 -1.33280 D73 -2.49623 0.00003 0.00088 0.00187 0.00274 -2.49348 D74 0.66694 0.00005 0.00081 0.00234 0.00315 0.67010 D75 0.11692 -0.00010 -0.01206 -0.02093 -0.03302 0.08390 D76 -2.00327 -0.00018 -0.01716 -0.02210 -0.03926 -2.04253 D77 2.28413 -0.00014 -0.01557 -0.02214 -0.03777 2.24637 D78 -3.02118 -0.00016 -0.00647 -0.03037 -0.03685 -3.05803 D79 1.14182 -0.00025 -0.01158 -0.03154 -0.04309 1.09872 D80 -0.85396 -0.00021 -0.00999 -0.03158 -0.04160 -0.89557 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.084795 0.001800 NO RMS Displacement 0.018259 0.001200 NO Predicted change in Energy=-7.866879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332593 2.581077 -0.278498 2 6 0 -1.103977 -2.334262 0.465924 3 6 0 -1.704114 -1.026482 0.025300 4 6 0 -0.684466 0.039586 -0.381795 5 6 0 0.772105 -0.119494 0.073374 6 6 0 -1.279795 1.438994 -0.513129 7 6 0 1.151185 -1.338324 0.917566 8 6 0 0.163951 -2.472737 0.862146 9 6 0 0.931859 2.442979 0.116640 10 6 0 1.599304 1.124553 0.386578 11 6 0 0.377268 -0.412746 -1.351554 12 17 0 0.919460 0.572511 -2.742256 13 1 0 -0.735372 3.577638 -0.450953 14 1 0 -1.765634 -3.198579 0.472654 15 1 0 -2.319074 -0.626959 0.846987 16 1 0 -2.404831 -1.195887 -0.806033 17 1 0 -2.112477 1.525966 0.200722 18 1 0 -1.739029 1.544017 -1.507980 19 1 0 1.260504 -1.017898 1.965584 20 1 0 2.148412 -1.693171 0.616838 21 1 0 0.520979 -3.448309 1.187210 22 1 0 1.548399 3.328215 0.262724 23 1 0 1.882546 1.089646 1.449151 24 1 0 2.548874 1.075716 -0.168028 25 1 0 0.356316 -1.455851 -1.649071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.030880 0.000000 3 C 3.871414 1.504859 0.000000 4 C 2.567813 2.555341 1.530330 0.000000 5 C 2.938921 2.928989 2.637536 1.534302 0.000000 6 C 1.502198 3.902167 2.559008 1.526436 2.642567 7 C 4.358196 2.506318 3.007676 2.637534 1.530329 8 C 5.204678 1.335593 2.506318 2.928988 2.555341 9 C 1.331933 5.204677 4.358194 2.938919 2.567813 10 C 2.509186 4.390606 3.958540 2.642566 1.526436 11 C 3.258578 3.031424 2.569932 1.507420 1.507419 12 Cl 3.416442 4.778707 4.135128 2.903165 2.903163 13 H 1.088625 5.993921 4.728974 3.539094 4.026933 14 H 6.001854 1.088521 2.218539 3.519193 4.010025 15 H 3.937552 2.129918 1.101346 2.150844 3.226667 16 H 4.340268 2.146157 1.100371 2.160099 3.467694 17 H 2.123888 3.998595 2.590854 2.141931 3.323337 18 H 2.136629 4.397799 2.993264 2.154927 3.402020 19 H 4.530617 3.093956 3.543125 3.226665 2.150842 20 H 5.022570 3.318404 3.954282 3.467695 2.160100 21 H 6.263416 2.098056 3.488025 4.010023 3.519191 22 H 2.095058 6.256200 5.440459 4.026931 3.539094 23 H 3.180563 4.648570 4.401077 3.323333 2.141930 24 H 3.252871 5.037178 4.748107 3.402021 2.154927 25 H 4.318548 2.716112 2.689469 2.219357 2.219357 6 7 8 9 10 6 C 0.000000 7 C 3.958541 0.000000 8 C 4.390606 1.504858 0.000000 9 C 2.509185 3.871413 5.030878 0.000000 10 C 3.032747 2.559008 3.902166 1.502197 0.000000 11 C 2.622548 2.569931 3.031425 3.258578 2.622549 12 Cl 3.249080 4.135128 4.778708 3.416444 3.249082 13 H 2.207728 5.440461 6.256201 2.095058 3.488523 14 H 4.766013 3.488026 2.098058 6.263417 5.479022 15 H 2.682942 3.543122 3.093952 4.530617 4.316648 16 H 2.879947 3.954280 3.318405 5.022567 4.779107 17 H 1.100231 4.401081 4.648574 3.180561 3.738046 18 H 1.100752 4.748105 5.037177 3.252871 3.861316 19 H 4.316649 1.101347 2.129920 3.937547 2.682935 20 H 4.779109 1.100371 2.146156 4.340269 2.879950 21 H 5.479021 2.218536 1.088520 6.001851 4.766011 22 H 3.488523 4.728973 5.993918 1.088625 2.207727 23 H 3.738046 2.590851 3.998590 2.123888 1.100230 24 H 3.861318 2.993265 4.397799 2.136629 1.100753 25 H 3.513879 2.689471 2.716114 4.318548 3.513882 11 12 13 14 15 11 C 0.000000 12 Cl 1.788507 0.000000 13 H 4.239365 4.125448 0.000000 14 H 3.959877 5.636177 6.916039 0.000000 15 H 3.485646 4.980913 4.676686 2.657000 0.000000 16 H 2.941255 4.234042 5.069489 2.460566 1.750288 17 H 3.516675 4.331610 2.555476 4.745057 2.257305 18 H 2.886539 3.087851 2.502049 5.139633 3.255067 19 H 3.485644 4.980910 5.562564 4.017676 3.770606 20 H 2.941259 4.234046 6.102279 4.196045 4.598718 21 H 3.959876 5.636177 7.322972 2.408642 4.017669 22 H 4.239367 4.125454 2.405651 7.322972 5.562564 23 H 3.516673 4.331611 4.080930 5.714161 4.578531 24 H 2.886542 3.087856 4.138348 6.106967 5.256070 25 H 1.084907 2.372012 5.288031 3.470084 3.751676 16 17 18 19 20 16 H 0.000000 17 H 2.916764 0.000000 18 H 2.905701 1.749129 0.000000 19 H 4.598719 4.578535 5.256068 0.000000 20 H 4.796235 5.356414 5.486933 1.750283 0.000000 21 H 4.196044 5.714163 6.106964 2.657001 2.460563 22 H 6.102276 4.080927 4.138350 4.676678 5.069491 23 H 5.356409 4.208225 4.697540 2.257295 2.916762 24 H 5.486933 4.697542 4.516735 3.255060 2.905705 25 H 2.898660 4.290444 3.661910 3.751678 2.898667 21 22 23 24 25 21 H 0.000000 22 H 6.916035 0.000000 23 H 4.745051 2.555476 0.000000 24 H 5.139633 2.502049 1.749130 0.000000 25 H 3.470085 5.288035 4.290444 3.661916 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.027300 1.378997 0.665976 2 6 0 2.796986 -0.047892 0.667797 3 6 0 1.594937 0.299542 1.503841 4 6 0 0.256606 0.209724 0.767152 5 6 0 0.256606 0.209733 -0.767150 6 6 0 -0.900861 0.864656 1.516379 7 6 0 1.594938 0.299562 -1.503835 8 6 0 2.796986 -0.047881 -0.667796 9 6 0 -2.027298 1.379009 -0.665957 10 6 0 -0.900860 0.864679 -1.516368 11 6 0 0.020944 -1.066303 -0.000007 12 17 0 -1.541583 -1.936514 -0.000014 13 1 0 -2.888650 1.772648 1.202837 14 1 0 3.712557 -0.290279 1.204320 15 1 0 1.716319 1.325559 1.885311 16 1 0 1.561582 -0.340753 2.398115 17 1 0 -0.498397 1.703157 2.104125 18 1 0 -1.298069 0.155194 2.258367 19 1 0 1.716315 1.325584 -1.885295 20 1 0 1.561587 -0.340717 -2.398120 21 1 0 3.712556 -0.290260 -1.204321 22 1 0 -2.888644 1.772673 -1.202814 23 1 0 -0.498391 1.703187 -2.104100 24 1 0 -1.298068 0.155230 -2.258368 25 1 0 0.826110 -1.793442 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074081 0.7210281 0.6810927 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7176604527 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153301181 A.U. after 10 cycles Convg = 0.3684D-08 -V/T = 2.0064 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 0.000141552 0.000334394 0.000086604 2 6 -0.000051564 -0.000455710 0.000084767 3 6 -0.000423355 0.000237830 -0.000057254 4 6 -0.000112062 0.000814417 0.000794210 5 6 -0.000197545 0.000824034 0.000768391 6 6 -0.000550200 -0.000071152 -0.000539306 7 6 0.000419566 0.000146704 0.000206775 8 6 -0.000096830 -0.000450622 0.000070448 9 6 -0.000096335 0.000361441 0.000012353 10 6 0.000732080 -0.000211910 -0.000139263 11 6 0.000139678 -0.001806852 -0.001079536 12 17 -0.000022144 0.000215894 0.000146270 13 1 0.000057742 -0.000307070 0.000186101 14 1 0.000197010 0.000241021 0.000043306 15 1 0.000172202 -0.000207490 -0.000202627 16 1 0.000169044 0.000109780 0.000223116 17 1 0.000196522 0.000006037 -0.000249138 18 1 0.000149745 -0.000073634 0.000255933 19 1 -0.000065514 -0.000181836 -0.000276623 20 1 -0.000239416 0.000154215 0.000094660 21 1 -0.000134626 0.000276349 -0.000060123 22 1 -0.000211741 -0.000278004 0.000101612 23 1 -0.000016141 0.000029461 -0.000315527 24 1 -0.000279373 -0.000026701 0.000122333 25 1 0.000121707 0.000319406 -0.000277484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806852 RMS 0.000382585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000683644 RMS 0.000146983 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.05D-04 DEPred=-7.87D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.0170D+00 5.8272D-01 Trust test= 1.34D+00 RLast= 1.94D-01 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00633 0.00883 0.01018 0.01371 Eigenvalues --- 0.01461 0.01687 0.01711 0.01846 0.01920 Eigenvalues --- 0.02684 0.02893 0.03029 0.03703 0.03935 Eigenvalues --- 0.04168 0.04523 0.05512 0.05692 0.05725 Eigenvalues --- 0.05760 0.07347 0.09737 0.09743 0.09792 Eigenvalues --- 0.09963 0.10025 0.10176 0.10236 0.10671 Eigenvalues --- 0.11371 0.11427 0.15934 0.15986 0.15996 Eigenvalues --- 0.16000 0.16029 0.18384 0.18551 0.19767 Eigenvalues --- 0.21393 0.21913 0.22006 0.23408 0.28695 Eigenvalues --- 0.28802 0.29073 0.29522 0.30086 0.30994 Eigenvalues --- 0.31236 0.31621 0.31622 0.31988 0.32020 Eigenvalues --- 0.32021 0.32027 0.32085 0.32100 0.32101 Eigenvalues --- 0.32187 0.32912 0.33266 0.33284 0.33299 Eigenvalues --- 0.34954 0.43104 0.54566 0.54987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.66005131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59013 -0.67209 0.08196 Iteration 1 RMS(Cart)= 0.01538848 RMS(Int)= 0.00015686 Iteration 2 RMS(Cart)= 0.00019779 RMS(Int)= 0.00005385 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005385 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83874 0.00009 -0.00081 0.00044 -0.00035 2.83840 R2 2.51699 -0.00018 0.00033 -0.00030 0.00008 2.51707 R3 2.05720 -0.00033 0.00034 -0.00044 -0.00010 2.05710 R4 2.84377 0.00025 -0.00046 0.00076 0.00031 2.84408 R5 2.52391 -0.00006 -0.00003 0.00015 0.00014 2.52404 R6 2.05701 -0.00031 0.00031 -0.00046 -0.00015 2.05686 R7 2.89190 0.00006 -0.00079 -0.00018 -0.00098 2.89093 R8 2.08124 -0.00032 0.00032 -0.00066 -0.00034 2.08090 R9 2.07940 -0.00029 0.00072 -0.00068 0.00004 2.07944 R10 2.89941 0.00013 0.00109 -0.00104 -0.00006 2.89935 R11 2.88455 0.00001 -0.00008 0.00029 0.00019 2.88474 R12 2.84861 0.00068 0.00037 0.00183 0.00223 2.85084 R13 2.89190 0.00006 -0.00079 -0.00018 -0.00098 2.89093 R14 2.88455 0.00001 -0.00008 0.00029 0.00019 2.88474 R15 2.84861 0.00068 0.00037 0.00183 0.00223 2.85084 R16 2.07913 -0.00031 -0.00004 -0.00054 -0.00058 2.07855 R17 2.08012 -0.00030 0.00124 -0.00092 0.00032 2.08044 R18 2.84377 0.00025 -0.00046 0.00076 0.00031 2.84408 R19 2.08124 -0.00032 0.00032 -0.00066 -0.00034 2.08091 R20 2.07940 -0.00029 0.00072 -0.00068 0.00004 2.07944 R21 2.05700 -0.00031 0.00031 -0.00046 -0.00015 2.05686 R22 2.83874 0.00009 -0.00081 0.00044 -0.00034 2.83840 R23 2.05720 -0.00033 0.00034 -0.00044 -0.00010 2.05710 R24 2.07913 -0.00031 -0.00004 -0.00054 -0.00058 2.07855 R25 2.08012 -0.00030 0.00124 -0.00092 0.00032 2.08044 R26 3.37979 0.00000 -0.00568 0.00035 -0.00533 3.37446 R27 2.05018 -0.00024 0.00058 -0.00043 0.00015 2.05032 A1 2.17257 0.00003 0.00050 0.00066 0.00097 2.17354 A2 2.02410 -0.00004 -0.00029 -0.00045 -0.00065 2.02345 A3 2.08651 0.00001 -0.00021 -0.00021 -0.00032 2.08619 A4 2.15983 0.00000 0.00012 -0.00017 -0.00006 2.15977 A5 2.03694 0.00002 0.00047 -0.00008 0.00039 2.03733 A6 2.08621 -0.00003 -0.00059 0.00023 -0.00036 2.08585 A7 2.00156 -0.00001 0.00012 -0.00041 -0.00032 2.00125 A8 1.89597 -0.00007 -0.00045 -0.00011 -0.00056 1.89541 A9 1.91918 0.00005 -0.00092 0.00080 -0.00011 1.91907 A10 1.89421 0.00008 0.00083 -0.00018 0.00066 1.89486 A11 1.90770 -0.00004 -0.00018 0.00004 -0.00014 1.90756 A12 1.83790 -0.00001 0.00069 -0.00013 0.00055 1.83845 A13 2.07304 0.00001 -0.00006 0.00027 0.00023 2.07327 A14 1.98415 0.00001 0.00083 0.00024 0.00116 1.98530 A15 2.01683 -0.00020 0.00157 -0.00193 -0.00039 2.01645 A16 2.08384 -0.00002 0.00015 0.00080 0.00082 2.08466 A17 2.08800 0.00013 -0.00305 -0.00012 -0.00321 2.08478 A18 2.07304 0.00001 -0.00006 0.00027 0.00023 2.07327 A19 2.08384 -0.00002 0.00015 0.00080 0.00082 2.08466 A20 1.98415 0.00001 0.00083 0.00024 0.00116 1.98530 A21 2.01683 -0.00020 0.00156 -0.00193 -0.00039 2.01645 A22 2.08800 0.00013 -0.00305 -0.00012 -0.00321 2.08479 A23 2.02378 0.00000 0.00074 -0.00045 0.00003 2.02380 A24 1.89207 -0.00008 0.00003 -0.00135 -0.00122 1.89084 A25 1.90889 0.00009 -0.00138 0.00114 -0.00016 1.90873 A26 1.88790 -0.00001 0.00160 0.00011 0.00177 1.88968 A27 1.90492 0.00000 -0.00112 0.00069 -0.00035 1.90458 A28 1.83704 -0.00001 0.00013 -0.00015 -0.00006 1.83698 A29 2.00156 -0.00001 0.00012 -0.00041 -0.00032 2.00125 A30 1.89420 0.00008 0.00083 -0.00018 0.00066 1.89486 A31 1.90770 -0.00004 -0.00017 0.00003 -0.00014 1.90756 A32 1.89598 -0.00007 -0.00045 -0.00011 -0.00057 1.89541 A33 1.91918 0.00005 -0.00093 0.00080 -0.00011 1.91907 A34 1.83789 -0.00001 0.00069 -0.00013 0.00055 1.83845 A35 2.15983 0.00000 0.00012 -0.00017 -0.00006 2.15977 A36 2.08621 -0.00003 -0.00059 0.00023 -0.00036 2.08585 A37 2.03694 0.00002 0.00047 -0.00008 0.00039 2.03733 A38 2.17257 0.00003 0.00050 0.00066 0.00097 2.17354 A39 2.08651 0.00001 -0.00021 -0.00021 -0.00032 2.08619 A40 2.02410 -0.00004 -0.00029 -0.00045 -0.00065 2.02345 A41 2.02378 0.00000 0.00074 -0.00045 0.00003 2.02380 A42 1.88790 -0.00001 0.00160 0.00011 0.00177 1.88967 A43 1.90492 0.00000 -0.00112 0.00069 -0.00034 1.90458 A44 1.89207 -0.00008 0.00003 -0.00135 -0.00123 1.89084 A45 1.90889 0.00009 -0.00138 0.00114 -0.00016 1.90873 A46 1.83704 -0.00001 0.00013 -0.00015 -0.00006 1.83698 A47 2.15131 -0.00020 -0.00071 -0.00306 -0.00382 2.14749 A48 2.03905 0.00032 -0.00117 0.00270 0.00162 2.04066 A49 2.15131 -0.00020 -0.00071 -0.00306 -0.00382 2.14749 A50 2.03905 0.00032 -0.00116 0.00270 0.00161 2.04066 A51 1.89893 -0.00004 0.00219 0.00107 0.00325 1.90218 D1 -0.08390 0.00008 0.01701 0.01421 0.03124 -0.05266 D2 2.04253 0.00001 0.01965 0.01299 0.03263 2.07516 D3 -2.24637 0.00001 0.01910 0.01268 0.03182 -2.21455 D4 3.05803 0.00013 0.02042 0.01065 0.03108 3.08911 D5 -1.09873 0.00006 0.02306 0.00943 0.03247 -1.06626 D6 0.89556 0.00005 0.02250 0.00913 0.03166 0.92722 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14124 0.00004 0.00352 -0.00368 -0.00017 -3.14141 D9 3.14125 -0.00004 -0.00352 0.00367 0.00016 3.14141 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33557 0.00001 -0.00056 0.00099 0.00044 0.33601 D12 -1.78680 -0.00003 -0.00138 0.00158 0.00022 -1.78658 D13 2.49348 0.00000 -0.00144 0.00137 -0.00007 2.49341 D14 -2.82801 0.00000 -0.00081 -0.00035 -0.00115 -2.82916 D15 1.33280 -0.00004 -0.00162 0.00025 -0.00137 1.33143 D16 -0.67010 -0.00001 -0.00169 0.00004 -0.00166 -0.67176 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11902 -0.00001 -0.00025 -0.00137 -0.00162 3.11740 D19 -3.11902 0.00001 0.00024 0.00137 0.00162 -3.11740 D20 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D21 -0.31770 -0.00001 0.00056 -0.00102 -0.00047 -0.31817 D22 -2.90903 0.00000 -0.00109 -0.00357 -0.00463 -2.91366 D23 0.86225 0.00004 0.00100 -0.00100 0.00000 0.86226 D24 1.80563 -0.00006 0.00068 -0.00157 -0.00092 1.80471 D25 -0.78569 -0.00004 -0.00097 -0.00413 -0.00508 -0.79077 D26 2.98559 0.00000 0.00111 -0.00156 -0.00044 2.98515 D27 -2.48173 -0.00005 0.00184 -0.00181 0.00001 -2.48171 D28 1.21014 -0.00003 0.00019 -0.00437 -0.00415 1.20599 D29 -1.30177 0.00001 0.00227 -0.00180 0.00049 -1.30128 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.55965 0.00001 -0.00196 -0.00252 -0.00449 -2.56415 D32 2.55966 -0.00001 0.00196 0.00251 0.00450 2.56415 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.66699 -0.00009 -0.01452 -0.01104 -0.02557 2.64142 D35 0.53835 0.00002 -0.01633 -0.00906 -0.02537 0.51298 D36 -1.45167 0.00004 -0.01674 -0.00929 -0.02605 -1.47772 D37 0.07937 -0.00008 -0.01611 -0.01343 -0.02956 0.04981 D38 -2.04927 0.00003 -0.01792 -0.01145 -0.02936 -2.07863 D39 2.24389 0.00004 -0.01833 -0.01168 -0.03004 2.21385 D40 -1.13221 -0.00027 -0.01481 -0.01443 -0.02921 -1.16142 D41 3.02234 -0.00016 -0.01662 -0.01244 -0.02901 2.99333 D42 1.03232 -0.00014 -0.01703 -0.01267 -0.02969 1.00263 D43 2.39947 0.00016 0.00134 0.00199 0.00335 2.40281 D44 -0.04025 0.00003 0.00003 0.00029 0.00032 -0.03994 D45 -0.07281 0.00026 0.00194 0.00465 0.00652 -0.06629 D46 -2.51253 0.00013 0.00064 0.00295 0.00349 -2.50904 D47 0.31771 0.00001 -0.00057 0.00102 0.00047 0.31817 D48 -1.80563 0.00006 -0.00068 0.00158 0.00092 -1.80472 D49 2.48173 0.00005 -0.00184 0.00181 -0.00002 2.48172 D50 2.90902 0.00000 0.00109 0.00358 0.00463 2.91366 D51 0.78568 0.00004 0.00097 0.00413 0.00508 0.79077 D52 -1.21014 0.00003 -0.00019 0.00437 0.00415 -1.20599 D53 -0.86225 -0.00004 -0.00100 0.00101 -0.00001 -0.86226 D54 -2.98559 0.00000 -0.00111 0.00156 0.00045 -2.98515 D55 1.30177 -0.00001 -0.00228 0.00179 -0.00049 1.30128 D56 -0.07937 0.00008 0.01611 0.01344 0.02956 -0.04981 D57 2.04927 -0.00003 0.01792 0.01145 0.02936 2.07862 D58 -2.24390 -0.00004 0.01833 0.01168 0.03004 -2.21386 D59 -2.66699 0.00009 0.01452 0.01104 0.02556 -2.64142 D60 -0.53835 -0.00002 0.01632 0.00906 0.02536 -0.51299 D61 1.45167 -0.00004 0.01673 0.00929 0.02604 1.47772 D62 1.13220 0.00027 0.01481 0.01443 0.02921 1.16141 D63 -3.02234 0.00016 0.01662 0.01244 0.02900 -2.99334 D64 -1.03232 0.00014 0.01703 0.01267 0.02969 -1.00264 D65 -2.39947 -0.00016 -0.00134 -0.00199 -0.00335 -2.40282 D66 0.04026 -0.00003 -0.00003 -0.00030 -0.00032 0.03994 D67 0.07282 -0.00026 -0.00195 -0.00465 -0.00653 0.06629 D68 2.51254 -0.00013 -0.00063 -0.00296 -0.00350 2.50904 D69 -0.33557 -0.00001 0.00056 -0.00099 -0.00044 -0.33601 D70 2.82801 0.00000 0.00081 0.00034 0.00116 2.82916 D71 1.78681 0.00003 0.00137 -0.00158 -0.00022 1.78658 D72 -1.33280 0.00004 0.00163 -0.00025 0.00137 -1.33143 D73 -2.49348 0.00000 0.00144 -0.00136 0.00007 -2.49341 D74 0.67010 0.00001 0.00169 -0.00003 0.00166 0.67176 D75 0.08390 -0.00008 -0.01701 -0.01421 -0.03124 0.05266 D76 -2.04253 -0.00001 -0.01965 -0.01299 -0.03263 -2.07516 D77 2.24637 -0.00001 -0.01909 -0.01268 -0.03181 2.21455 D78 -3.05803 -0.00013 -0.02042 -0.01065 -0.03108 -3.08911 D79 1.09872 -0.00006 -0.02306 -0.00943 -0.03247 1.06626 D80 -0.89557 -0.00005 -0.02250 -0.00912 -0.03165 -0.92722 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.070844 0.001800 NO RMS Displacement 0.015386 0.001200 NO Predicted change in Energy=-3.197636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337667 2.580114 -0.262670 2 6 0 -1.105432 -2.331470 0.471431 3 6 0 -1.704468 -1.024273 0.027041 4 6 0 -0.683891 0.038685 -0.383895 5 6 0 0.772649 -0.120390 0.071265 6 6 0 -1.277051 1.438072 -0.526007 7 6 0 1.150925 -1.336124 0.919335 8 6 0 0.162566 -2.469954 0.867673 9 6 0 0.926826 2.442013 0.132480 10 6 0 1.604173 1.123400 0.374365 11 6 0 0.377214 -0.419124 -1.353609 12 17 0 0.918413 0.565957 -2.741198 13 1 0 -0.746771 3.577552 -0.413464 14 1 0 -1.767974 -3.194965 0.482551 15 1 0 -2.318341 -0.622127 0.848022 16 1 0 -2.405559 -1.195571 -0.803616 17 1 0 -2.128222 1.523657 0.165377 18 1 0 -1.709622 1.545948 -1.532623 19 1 0 1.260284 -1.012965 1.966321 20 1 0 2.147697 -1.692856 0.619253 21 1 0 0.517993 -3.444625 1.196904 22 1 0 1.536415 3.328194 0.300025 23 1 0 1.914632 1.082114 1.428756 24 1 0 2.539537 1.081879 -0.204775 25 1 0 0.355474 -1.462941 -1.648845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.025140 0.000000 3 C 3.865706 1.505022 0.000000 4 C 2.567767 2.554783 1.529812 0.000000 5 C 2.938883 2.928514 2.637246 1.534270 0.000000 6 C 1.502015 3.903048 2.559627 1.526537 2.643256 7 C 4.353156 2.506487 3.007775 2.637245 1.529812 8 C 5.199144 1.335667 2.506486 2.928512 2.554783 9 C 1.331975 5.199144 4.353155 2.938884 2.567767 10 C 2.509696 4.391755 3.959828 2.643256 1.526537 11 C 3.270571 3.030854 2.570175 1.508602 1.508601 12 Cl 3.431860 4.776193 4.131765 2.898667 2.898667 13 H 1.088571 5.985667 4.721018 3.539548 4.027204 14 H 5.996055 1.088443 2.218880 3.518872 4.009605 15 H 3.925691 2.129512 1.101167 2.150748 3.226345 16 H 4.338733 2.146239 1.100393 2.159559 3.467339 17 H 2.122596 4.000222 2.586629 2.143113 3.335686 18 H 2.136478 4.406320 3.006429 2.154887 3.392758 19 H 4.520185 3.093504 3.542695 3.226345 2.150748 20 H 5.021265 3.318513 3.954352 3.467339 2.159560 21 H 6.257795 2.097841 3.487982 4.009602 3.518871 22 H 2.094858 6.248243 5.433398 4.027204 3.539548 23 H 3.190263 4.657233 4.415830 3.335681 2.143111 24 H 3.244436 5.039247 4.743542 3.392761 2.154888 25 H 4.329922 2.717381 2.691539 2.221544 2.221544 6 7 8 9 10 6 C 0.000000 7 C 3.959829 0.000000 8 C 4.391754 1.505022 0.000000 9 C 2.509696 3.865706 5.025139 0.000000 10 C 3.034986 2.559626 3.903047 1.502015 0.000000 11 C 2.621201 2.570174 3.030853 3.270571 2.621202 12 Cl 3.238474 4.131764 4.776192 3.431862 3.238478 13 H 2.207087 5.433398 6.248242 2.094858 3.488621 14 H 4.766888 3.487985 2.097843 6.257796 5.480087 15 H 2.686384 3.542694 3.093501 4.520184 4.319413 16 H 2.878659 3.954352 3.318513 5.021263 4.779458 17 H 1.099922 4.415836 4.657238 3.190263 3.759609 18 H 1.100923 4.743540 5.039244 3.244434 3.846607 19 H 4.319415 1.101168 2.129513 3.925690 2.686380 20 H 4.779459 1.100392 2.146238 4.338734 2.878660 21 H 5.480085 2.218879 1.088442 5.996053 4.766887 22 H 3.488621 4.721019 5.985667 1.088571 2.207088 23 H 3.759606 2.586627 4.000217 2.122597 1.099922 24 H 3.846610 3.006427 4.406319 2.136479 1.100923 25 H 3.513086 2.691537 2.717379 4.329922 3.513088 11 12 13 14 15 11 C 0.000000 12 Cl 1.785689 0.000000 13 H 4.256834 4.154622 0.000000 14 H 3.959622 5.635048 6.907436 0.000000 15 H 3.486317 4.977008 4.658162 2.656307 0.000000 16 H 2.940951 4.231548 5.068185 2.461365 1.750529 17 H 3.515527 4.318257 2.542035 4.742971 2.259765 18 H 2.872010 3.054112 2.511376 5.151756 3.276974 19 H 3.486315 4.977008 5.546575 4.016596 3.769602 20 H 2.940950 4.231549 6.100955 4.196129 4.598292 21 H 3.959620 5.635047 7.314635 2.407961 4.016591 22 H 4.256835 4.154626 2.405033 7.314636 5.546573 23 H 3.515526 4.318261 4.087059 5.722787 4.599973 24 H 2.872015 3.054122 4.131798 6.108883 5.254616 25 H 1.084984 2.372038 5.305438 3.471568 3.753744 16 17 18 19 20 16 H 0.000000 17 H 2.900011 0.000000 18 H 2.920909 1.748978 0.000000 19 H 4.598294 4.599981 5.254616 0.000000 20 H 4.796248 5.369865 5.477165 1.750527 0.000000 21 H 4.196127 5.722791 6.108880 2.656307 2.461364 22 H 6.100954 4.087058 4.131797 4.658160 5.068187 23 H 5.369860 4.258610 4.703203 2.259758 2.900013 24 H 5.477168 4.703207 4.475923 3.276968 2.920910 25 H 2.899862 4.287180 3.651238 3.753743 2.899861 21 22 23 24 25 21 H 0.000000 22 H 6.907435 0.000000 23 H 4.742966 2.542038 0.000000 24 H 5.151755 2.511376 1.748979 0.000000 25 H 3.471566 5.305440 4.287179 3.651243 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.021040 1.392005 0.665998 2 6 0 2.795567 -0.040588 0.667834 3 6 0 1.592081 0.302518 1.503890 4 6 0 0.254762 0.207132 0.767136 5 6 0 0.254762 0.207143 -0.767134 6 6 0 -0.907894 0.851726 1.517499 7 6 0 1.592081 0.302540 -1.503885 8 6 0 2.795567 -0.040578 -0.667833 9 6 0 -2.021039 1.392017 -0.665977 10 6 0 -0.907892 0.851754 -1.517486 11 6 0 0.024709 -1.071322 -0.000009 12 17 0 -1.535751 -1.939449 -0.000015 13 1 0 -2.873068 1.805728 1.202530 14 1 0 3.712520 -0.278185 1.203980 15 1 0 1.710122 1.328937 1.884811 16 1 0 1.561064 -0.337991 2.398122 17 1 0 -0.509644 1.674466 2.129321 18 1 0 -1.318087 0.127357 2.237960 19 1 0 1.710122 1.328965 -1.884792 20 1 0 1.561067 -0.337953 -2.398127 21 1 0 3.712520 -0.278165 -1.203981 22 1 0 -2.873066 1.805751 -1.202503 23 1 0 -0.509637 1.674505 -2.129289 24 1 0 -1.318084 0.127401 -2.237964 25 1 0 0.831961 -1.796260 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045203 0.7223997 0.6815944 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.8435803693 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153347421 A.U. after 9 cycles Convg = 0.9873D-08 -V/T = 2.0064 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 0.000271644 0.000302238 0.000041740 2 6 0.000045520 -0.000378560 0.000177173 3 6 -0.000390641 -0.000061021 -0.000000845 4 6 0.000311888 0.000789579 0.000265147 5 6 -0.000244299 0.000849946 0.000091749 6 6 -0.000642546 -0.000064793 -0.000465376 7 6 0.000301586 -0.000136164 0.000216147 8 6 -0.000211329 -0.000350717 0.000097154 9 6 -0.000181828 0.000352044 -0.000099880 10 6 0.000765367 -0.000218495 -0.000025610 11 6 -0.000311672 -0.001961642 0.000310996 12 17 0.000268865 0.000641780 -0.000636007 13 1 0.000059357 -0.000250334 0.000099077 14 1 0.000142162 0.000214693 -0.000015140 15 1 0.000102095 -0.000121344 -0.000154756 16 1 0.000140523 0.000129490 0.000256130 17 1 0.000136335 -0.000126776 -0.000137779 18 1 0.000146385 -0.000002719 0.000347225 19 1 -0.000018926 -0.000108316 -0.000192617 20 1 -0.000231048 0.000169955 0.000139416 21 1 -0.000062842 0.000236555 -0.000079161 22 1 -0.000152807 -0.000227404 0.000032693 23 1 -0.000056666 -0.000105465 -0.000198205 24 1 -0.000313949 0.000047528 0.000203664 25 1 0.000126827 0.000379941 -0.000272936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961642 RMS 0.000365032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000932473 RMS 0.000141630 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.62D-05 DEPred=-3.20D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0170D+00 4.9275D-01 Trust test= 1.45D+00 RLast= 1.64D-01 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00636 0.00885 0.01019 0.01370 Eigenvalues --- 0.01465 0.01686 0.01710 0.01846 0.01919 Eigenvalues --- 0.02702 0.02891 0.03032 0.03703 0.03867 Eigenvalues --- 0.04126 0.04509 0.05512 0.05689 0.05722 Eigenvalues --- 0.05760 0.07021 0.09742 0.09757 0.09797 Eigenvalues --- 0.09967 0.10031 0.10153 0.10242 0.10675 Eigenvalues --- 0.11330 0.11424 0.15946 0.15995 0.16000 Eigenvalues --- 0.16009 0.16027 0.18396 0.18594 0.19887 Eigenvalues --- 0.21377 0.21924 0.21999 0.23389 0.28697 Eigenvalues --- 0.29087 0.29385 0.30013 0.30892 0.31195 Eigenvalues --- 0.31237 0.31621 0.31630 0.32003 0.32021 Eigenvalues --- 0.32022 0.32031 0.32085 0.32101 0.32146 Eigenvalues --- 0.32271 0.33156 0.33266 0.33287 0.33299 Eigenvalues --- 0.34921 0.42140 0.54611 0.55008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.31917279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83632 -1.01673 0.08003 0.10039 Iteration 1 RMS(Cart)= 0.01098544 RMS(Int)= 0.00007146 Iteration 2 RMS(Cart)= 0.00009733 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83840 0.00017 0.00033 0.00017 0.00050 2.83890 R2 2.51707 -0.00018 0.00006 -0.00024 -0.00017 2.51690 R3 2.05710 -0.00027 -0.00071 0.00026 -0.00045 2.05665 R4 2.84408 0.00019 0.00071 -0.00031 0.00040 2.84448 R5 2.52404 -0.00013 -0.00001 -0.00039 -0.00039 2.52365 R6 2.05686 -0.00026 -0.00068 0.00018 -0.00050 2.05636 R7 2.89093 0.00026 -0.00001 0.00068 0.00067 2.89160 R8 2.08090 -0.00022 -0.00083 0.00038 -0.00045 2.08046 R9 2.07944 -0.00030 -0.00067 -0.00003 -0.00070 2.07874 R10 2.89935 -0.00004 -0.00092 -0.00051 -0.00145 2.89790 R11 2.88474 -0.00002 -0.00020 0.00024 0.00003 2.88476 R12 2.85084 0.00035 0.00239 0.00004 0.00244 2.85328 R13 2.89093 0.00026 -0.00001 0.00068 0.00067 2.89160 R14 2.88474 -0.00002 -0.00020 0.00024 0.00003 2.88476 R15 2.85084 0.00035 0.00239 0.00004 0.00244 2.85328 R16 2.07855 -0.00020 -0.00081 0.00027 -0.00054 2.07801 R17 2.08044 -0.00038 -0.00069 -0.00021 -0.00090 2.07954 R18 2.84408 0.00019 0.00071 -0.00031 0.00041 2.84448 R19 2.08091 -0.00022 -0.00083 0.00038 -0.00045 2.08046 R20 2.07944 -0.00030 -0.00067 -0.00003 -0.00070 2.07874 R21 2.05686 -0.00026 -0.00068 0.00018 -0.00050 2.05636 R22 2.83840 0.00017 0.00033 0.00017 0.00050 2.83890 R23 2.05710 -0.00027 -0.00071 0.00026 -0.00045 2.05665 R24 2.07855 -0.00020 -0.00081 0.00027 -0.00054 2.07801 R25 2.08044 -0.00038 -0.00069 -0.00021 -0.00090 2.07954 R26 3.37446 0.00093 -0.00134 0.00270 0.00135 3.37581 R27 2.05032 -0.00030 -0.00052 -0.00026 -0.00078 2.04954 A1 2.17354 0.00003 0.00062 0.00011 0.00070 2.17424 A2 2.02345 -0.00004 -0.00050 0.00001 -0.00047 2.02298 A3 2.08619 0.00001 -0.00013 -0.00012 -0.00023 2.08596 A4 2.15977 0.00000 -0.00022 -0.00054 -0.00076 2.15901 A5 2.03733 -0.00002 0.00028 0.00003 0.00031 2.03764 A6 2.08585 0.00002 -0.00009 0.00052 0.00043 2.08629 A7 2.00125 0.00003 -0.00008 0.00060 0.00052 2.00177 A8 1.89541 -0.00005 -0.00080 -0.00003 -0.00083 1.89458 A9 1.91907 0.00005 0.00050 -0.00007 0.00044 1.91951 A10 1.89486 0.00003 0.00053 -0.00003 0.00050 1.89537 A11 1.90756 -0.00005 -0.00017 -0.00048 -0.00065 1.90691 A12 1.83845 -0.00002 0.00001 -0.00004 -0.00002 1.83843 A13 2.07327 -0.00003 0.00013 -0.00067 -0.00054 2.07273 A14 1.98530 -0.00004 0.00046 -0.00068 -0.00021 1.98509 A15 2.01645 -0.00015 -0.00078 0.00068 -0.00011 2.01634 A16 2.08466 0.00004 0.00089 0.00014 0.00101 2.08567 A17 2.08478 0.00016 -0.00167 0.00107 -0.00062 2.08417 A18 2.07327 -0.00003 0.00013 -0.00067 -0.00054 2.07273 A19 2.08466 0.00004 0.00089 0.00014 0.00101 2.08567 A20 1.98530 -0.00004 0.00046 -0.00068 -0.00021 1.98509 A21 2.01645 -0.00015 -0.00078 0.00068 -0.00011 2.01634 A22 2.08479 0.00016 -0.00167 0.00107 -0.00062 2.08417 A23 2.02380 -0.00008 -0.00085 -0.00005 -0.00095 2.02286 A24 1.89084 0.00005 -0.00086 0.00070 -0.00013 1.89071 A25 1.90873 0.00005 0.00106 -0.00102 0.00005 1.90878 A26 1.88968 -0.00008 0.00000 -0.00027 -0.00025 1.88943 A27 1.90458 0.00007 0.00077 0.00020 0.00097 1.90555 A28 1.83698 -0.00001 -0.00009 0.00052 0.00042 1.83739 A29 2.00125 0.00003 -0.00008 0.00060 0.00052 2.00177 A30 1.89486 0.00003 0.00054 -0.00003 0.00050 1.89537 A31 1.90756 -0.00005 -0.00017 -0.00048 -0.00065 1.90691 A32 1.89541 -0.00005 -0.00080 -0.00003 -0.00084 1.89458 A33 1.91907 0.00005 0.00050 -0.00007 0.00044 1.91951 A34 1.83845 -0.00002 0.00002 -0.00004 -0.00002 1.83843 A35 2.15977 0.00000 -0.00022 -0.00054 -0.00076 2.15901 A36 2.08585 0.00002 -0.00009 0.00052 0.00044 2.08628 A37 2.03733 -0.00002 0.00028 0.00003 0.00031 2.03764 A38 2.17354 0.00003 0.00062 0.00011 0.00070 2.17424 A39 2.08619 0.00001 -0.00012 -0.00012 -0.00023 2.08596 A40 2.02345 -0.00004 -0.00050 0.00001 -0.00047 2.02298 A41 2.02380 -0.00008 -0.00085 -0.00005 -0.00095 2.02286 A42 1.88967 -0.00008 0.00000 -0.00027 -0.00025 1.88943 A43 1.90458 0.00007 0.00077 0.00020 0.00097 1.90555 A44 1.89084 0.00005 -0.00086 0.00070 -0.00013 1.89071 A45 1.90873 0.00005 0.00106 -0.00102 0.00005 1.90878 A46 1.83698 -0.00001 -0.00009 0.00052 0.00042 1.83739 A47 2.14749 -0.00011 -0.00352 -0.00106 -0.00461 2.14288 A48 2.04066 0.00025 0.00296 0.00147 0.00445 2.04511 A49 2.14749 -0.00011 -0.00352 -0.00106 -0.00461 2.14288 A50 2.04066 0.00025 0.00296 0.00148 0.00445 2.04511 A51 1.90218 -0.00009 0.00141 -0.00036 0.00105 1.90323 D1 -0.05266 0.00001 0.01714 0.00440 0.02153 -0.03112 D2 2.07516 -0.00010 0.01589 0.00456 0.02045 2.09561 D3 -2.21455 -0.00006 0.01588 0.00502 0.02090 -2.19365 D4 3.08911 0.00008 0.01772 0.00492 0.02264 3.11175 D5 -1.06626 -0.00003 0.01647 0.00508 0.02155 -1.04470 D6 0.92722 0.00001 0.01646 0.00554 0.02200 0.94922 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14141 0.00007 0.00060 0.00054 0.00114 -3.14027 D9 3.14141 -0.00007 -0.00060 -0.00054 -0.00114 3.14027 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33601 0.00001 0.00054 0.00214 0.00268 0.33869 D12 -1.78658 -0.00002 0.00051 0.00179 0.00230 -1.78428 D13 2.49341 0.00001 0.00066 0.00189 0.00255 2.49597 D14 -2.82916 0.00001 -0.00073 0.00276 0.00203 -2.82713 D15 1.33143 -0.00001 -0.00077 0.00242 0.00165 1.33309 D16 -0.67176 0.00002 -0.00061 0.00252 0.00190 -0.66985 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11740 0.00001 -0.00130 0.00064 -0.00067 3.11673 D19 -3.11740 -0.00001 0.00131 -0.00064 0.00067 -3.11673 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.31817 0.00000 -0.00059 -0.00201 -0.00260 -0.32077 D22 -2.91366 0.00003 -0.00348 0.00009 -0.00339 -2.91705 D23 0.86226 0.00002 -0.00006 -0.00180 -0.00186 0.86040 D24 1.80471 -0.00002 -0.00128 -0.00167 -0.00295 1.80176 D25 -0.79077 0.00001 -0.00418 0.00043 -0.00374 -0.79451 D26 2.98515 0.00000 -0.00075 -0.00146 -0.00221 2.98294 D27 -2.48171 -0.00006 -0.00106 -0.00198 -0.00305 -2.48476 D28 1.20599 -0.00002 -0.00396 0.00011 -0.00384 1.20214 D29 -1.30128 -0.00003 -0.00053 -0.00178 -0.00231 -1.30359 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56415 0.00006 -0.00291 0.00250 -0.00042 -2.56457 D32 2.56415 -0.00006 0.00291 -0.00250 0.00042 2.56457 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.64142 -0.00007 -0.01353 -0.00655 -0.02009 2.62133 D35 0.51298 -0.00003 -0.01185 -0.00723 -0.01907 0.49391 D36 -1.47772 -0.00001 -0.01212 -0.00780 -0.01993 -1.49765 D37 0.04981 -0.00001 -0.01619 -0.00416 -0.02036 0.02944 D38 -2.07863 0.00003 -0.01450 -0.00484 -0.01934 -2.09797 D39 2.21385 0.00005 -0.01478 -0.00541 -0.02020 2.19365 D40 -1.16142 -0.00019 -0.01672 -0.00477 -0.02149 -1.18290 D41 2.99333 -0.00014 -0.01503 -0.00545 -0.02047 2.97287 D42 1.00263 -0.00013 -0.01531 -0.00602 -0.02133 0.98130 D43 2.40281 0.00012 0.00315 0.00216 0.00530 2.40811 D44 -0.03994 0.00008 0.00110 0.00215 0.00326 -0.03668 D45 -0.06629 0.00020 0.00595 0.00083 0.00676 -0.05953 D46 -2.50904 0.00015 0.00390 0.00083 0.00472 -2.50432 D47 0.31817 0.00000 0.00058 0.00201 0.00260 0.32077 D48 -1.80472 0.00002 0.00128 0.00167 0.00295 -1.80177 D49 2.48172 0.00006 0.00106 0.00198 0.00304 2.48476 D50 2.91366 -0.00003 0.00349 -0.00009 0.00339 2.91705 D51 0.79077 -0.00001 0.00418 -0.00043 0.00375 0.79451 D52 -1.20599 0.00002 0.00396 -0.00011 0.00384 -1.20215 D53 -0.86226 -0.00002 0.00005 0.00180 0.00185 -0.86040 D54 -2.98515 0.00000 0.00075 0.00146 0.00221 -2.98294 D55 1.30128 0.00003 0.00053 0.00178 0.00230 1.30359 D56 -0.04981 0.00001 0.01619 0.00416 0.02036 -0.02945 D57 2.07862 -0.00003 0.01451 0.00484 0.01934 2.09797 D58 -2.21386 -0.00005 0.01478 0.00541 0.02020 -2.19365 D59 -2.64142 0.00007 0.01353 0.00655 0.02009 -2.62133 D60 -0.51299 0.00003 0.01185 0.00723 0.01907 -0.49392 D61 1.47772 0.00001 0.01212 0.00780 0.01993 1.49765 D62 1.16141 0.00019 0.01672 0.00477 0.02149 1.18290 D63 -2.99334 0.00014 0.01503 0.00545 0.02047 -2.97287 D64 -1.00264 0.00013 0.01531 0.00602 0.02133 -0.98131 D65 -2.40282 -0.00012 -0.00315 -0.00216 -0.00529 -2.40811 D66 0.03994 -0.00008 -0.00110 -0.00215 -0.00326 0.03668 D67 0.06629 -0.00020 -0.00596 -0.00083 -0.00676 0.05953 D68 2.50904 -0.00015 -0.00391 -0.00082 -0.00472 2.50432 D69 -0.33601 -0.00001 -0.00055 -0.00213 -0.00268 -0.33869 D70 2.82916 -0.00001 0.00073 -0.00276 -0.00203 2.82713 D71 1.78658 0.00002 -0.00051 -0.00179 -0.00230 1.78428 D72 -1.33143 0.00001 0.00077 -0.00242 -0.00165 -1.33309 D73 -2.49341 -0.00001 -0.00066 -0.00189 -0.00255 -2.49597 D74 0.67176 -0.00002 0.00062 -0.00252 -0.00190 0.66985 D75 0.05266 -0.00001 -0.01714 -0.00440 -0.02153 0.03113 D76 -2.07516 0.00010 -0.01589 -0.00456 -0.02045 -2.09560 D77 2.21455 0.00006 -0.01588 -0.00502 -0.02090 2.19366 D78 -3.08911 -0.00008 -0.01772 -0.00492 -0.02263 -3.11175 D79 1.06626 0.00003 -0.01647 -0.00509 -0.02155 1.04471 D80 -0.92722 -0.00001 -0.01645 -0.00554 -0.02200 -0.94922 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.051951 0.001800 NO RMS Displacement 0.010988 0.001200 NO Predicted change in Energy=-1.268777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341111 2.578962 -0.251898 2 6 0 -1.106564 -2.329770 0.475998 3 6 0 -1.704017 -1.022341 0.029436 4 6 0 -0.682561 0.038119 -0.387055 5 6 0 0.773248 -0.120876 0.067879 6 6 0 -1.275090 1.437089 -0.535894 7 6 0 1.149594 -1.333998 0.921174 8 6 0 0.161237 -2.468232 0.872178 9 6 0 0.923296 2.440871 0.143224 10 6 0 1.607975 1.122216 0.365053 11 6 0 0.377653 -0.425199 -1.357135 12 17 0 0.918757 0.563371 -2.743199 13 1 0 -0.755078 3.576520 -0.385973 14 1 0 -1.769962 -3.192241 0.489271 15 1 0 -2.315063 -0.617704 0.850982 16 1 0 -2.407200 -1.193867 -0.798914 17 1 0 -2.137904 1.519538 0.140827 18 1 0 -1.689718 1.548179 -1.549168 19 1 0 1.256853 -1.007813 1.967187 20 1 0 2.146701 -1.691222 0.624155 21 1 0 0.516341 -3.441939 1.203727 22 1 0 1.527393 3.327241 0.327290 23 1 0 1.935420 1.074670 1.413727 24 1 0 2.533322 1.086960 -0.229482 25 1 0 0.356275 -1.468333 -1.653291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.021095 0.000000 3 C 3.860835 1.505236 0.000000 4 C 2.567244 2.555687 1.530167 0.000000 5 C 2.938228 2.929072 2.636467 1.533501 0.000000 6 C 1.502280 3.904043 2.559761 1.526552 2.643385 7 C 4.348512 2.505990 3.005897 2.636467 1.530168 8 C 5.195197 1.335458 2.505990 2.929071 2.555687 9 C 1.331884 5.195198 4.348512 2.938229 2.567243 10 C 2.510314 4.392862 3.959931 2.643386 1.526551 11 C 3.280725 3.031611 2.571479 1.509891 1.509891 12 Cl 3.443321 4.778642 4.132909 2.896813 2.896813 13 H 1.088331 5.979196 4.714082 3.539144 4.026475 14 H 5.991471 1.088177 2.219067 3.519320 4.009834 15 H 3.915547 2.128908 1.100930 2.151256 3.224555 16 H 4.336150 2.146469 1.100024 2.159120 3.466683 17 H 2.122517 3.999146 2.581049 2.142728 3.342318 18 H 2.136390 4.413598 3.016583 2.155261 3.386264 19 H 4.510298 3.091432 3.538621 3.224556 2.151256 20 H 5.019079 3.318648 3.953368 3.466683 2.159120 21 H 6.253425 2.097696 3.487607 4.009833 3.519320 22 H 2.094442 6.241923 5.426748 4.026476 3.539144 23 H 3.196842 4.660816 4.422580 3.342317 2.142728 24 H 3.238663 5.041876 4.740383 3.386267 2.155262 25 H 4.339453 2.723204 2.697273 2.225293 2.225294 6 7 8 9 10 6 C 0.000000 7 C 3.959932 0.000000 8 C 4.392862 1.505237 0.000000 9 C 2.510314 3.860836 5.021096 0.000000 10 C 3.036925 2.559760 3.904042 1.502280 0.000000 11 C 2.621853 2.571478 3.031609 3.280726 2.621854 12 Cl 3.232421 4.132907 4.778641 3.443322 3.232423 13 H 2.206819 5.426748 6.241923 2.094442 3.488792 14 H 4.767238 3.487608 2.097697 6.253426 5.480914 15 H 2.688335 3.538622 3.091433 4.510296 4.318990 16 H 2.876245 3.953368 3.318648 5.019079 4.779194 17 H 1.099635 4.422584 4.660819 3.196844 3.773560 18 H 1.100446 4.740382 5.041875 3.238662 3.836726 19 H 4.318992 1.100930 2.128907 3.915549 2.688334 20 H 4.779194 1.100024 2.146469 4.336151 2.876246 21 H 5.480914 2.219067 1.088177 5.991472 4.767237 22 H 3.488792 4.714083 5.979197 1.088331 2.206820 23 H 3.773558 2.581049 3.999145 2.122517 1.099635 24 H 3.836728 3.016580 4.413597 2.136392 1.100446 25 H 3.514456 2.697271 2.723202 4.339453 3.514457 11 12 13 14 15 11 C 0.000000 12 Cl 1.786404 0.000000 13 H 4.270830 4.175800 0.000000 14 H 3.959543 5.637614 6.900156 0.000000 15 H 3.487629 4.977014 4.642750 2.656352 0.000000 16 H 2.942425 4.234398 5.065237 2.461501 1.750032 17 H 3.514814 4.309877 2.533950 4.738950 2.259095 18 H 2.864458 3.033100 2.518083 5.160741 3.292845 19 H 3.487628 4.977014 5.531847 4.014670 3.762537 20 H 2.942423 4.234396 6.098342 4.196605 4.594695 21 H 3.959541 5.637612 7.307695 2.408314 4.014670 22 H 4.270831 4.175801 2.404279 7.307696 5.531845 23 H 3.514815 4.309880 4.091082 5.726343 4.609492 24 H 2.864461 3.033107 4.127466 6.111172 5.251678 25 H 1.084571 2.373206 5.318998 3.476105 3.759122 16 17 18 19 20 16 H 0.000000 17 H 2.884129 0.000000 18 H 2.931975 1.748649 0.000000 19 H 4.594695 4.609498 5.251679 0.000000 20 H 4.796926 5.375912 5.471303 1.750032 0.000000 21 H 4.196605 5.726345 6.111170 2.656351 2.461501 22 H 6.098342 4.091084 4.127464 4.642752 5.065238 23 H 5.375909 4.290706 4.705803 2.259094 2.884133 24 H 5.471306 4.705806 4.448411 3.292841 2.931973 25 H 2.905526 4.285692 3.646405 3.759120 2.905523 21 22 23 24 25 21 H 0.000000 22 H 6.900157 0.000000 23 H 4.738950 2.533951 0.000000 24 H 5.160739 2.518084 1.748650 0.000000 25 H 3.476103 5.318999 4.285693 3.646408 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.013879 1.404049 0.665943 2 6 0 2.795581 -0.038341 0.667729 3 6 0 1.591018 0.303964 1.502949 4 6 0 0.253329 0.203904 0.766751 5 6 0 0.253328 0.203906 -0.766750 6 6 0 -0.911158 0.843638 1.518463 7 6 0 1.591018 0.303965 -1.502948 8 6 0 2.795581 -0.038342 -0.667729 9 6 0 -2.013879 1.404051 -0.665941 10 6 0 -0.911157 0.843644 -1.518462 11 6 0 0.026805 -1.076935 -0.000001 12 17 0 -1.537037 -1.940438 -0.000002 13 1 0 -2.857614 1.834245 1.202141 14 1 0 3.712446 -0.274420 1.204158 15 1 0 1.707572 1.331259 1.881269 16 1 0 1.560922 -0.334159 2.398463 17 1 0 -0.512637 1.654431 2.145357 18 1 0 -1.331741 0.111503 2.224204 19 1 0 1.707573 1.331260 -1.881267 20 1 0 1.560922 -0.334157 -2.398463 21 1 0 3.712445 -0.274420 -1.204157 22 1 0 -2.857614 1.834248 -1.202138 23 1 0 -0.512635 1.654440 -2.145349 24 1 0 -1.331738 0.111512 -2.224207 25 1 0 0.832204 -1.803314 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022147 0.7230666 0.6814001 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7717600934 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153368297 A.U. after 9 cycles Convg = 0.8441D-08 -V/T = 2.0064 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 0.000085791 0.000097230 0.000043143 2 6 -0.000023049 -0.000103079 0.000030177 3 6 -0.000146508 -0.000158361 0.000009067 4 6 0.000313795 0.000267018 -0.000133564 5 6 -0.000123851 0.000314225 -0.000270492 6 6 -0.000320275 -0.000003503 -0.000119991 7 6 0.000080609 -0.000183167 0.000080348 8 6 -0.000018849 -0.000103595 0.000031640 9 6 -0.000073977 0.000114419 -0.000006759 10 6 0.000323897 -0.000073487 0.000081362 11 6 -0.000404158 -0.000797103 0.001014439 12 17 0.000208130 0.000390033 -0.000529714 13 1 0.000028573 -0.000080635 -0.000017573 14 1 0.000030799 0.000080032 -0.000025836 15 1 0.000053732 0.000031040 -0.000065460 16 1 0.000003831 0.000048005 0.000106301 17 1 0.000069905 -0.000067293 -0.000068633 18 1 0.000045262 0.000023150 0.000103591 19 1 -0.000000028 0.000036928 -0.000082271 20 1 -0.000053225 0.000054246 0.000088318 21 1 0.000005730 0.000082648 -0.000033682 22 1 -0.000028924 -0.000074412 -0.000035535 23 1 -0.000030618 -0.000056300 -0.000100130 24 1 -0.000090224 0.000037929 0.000061310 25 1 0.000063633 0.000124030 -0.000160058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014439 RMS 0.000207907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000693215 RMS 0.000073567 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.09D-05 DEPred=-1.27D-05 R= 1.65D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.0170D+00 3.4865D-01 Trust test= 1.65D+00 RLast= 1.16D-01 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00640 0.00886 0.01021 0.01373 Eigenvalues --- 0.01483 0.01686 0.01710 0.01846 0.01920 Eigenvalues --- 0.02721 0.02888 0.03034 0.03702 0.03765 Eigenvalues --- 0.04076 0.04488 0.05411 0.05697 0.05723 Eigenvalues --- 0.05759 0.06499 0.09740 0.09759 0.09789 Eigenvalues --- 0.09959 0.10026 0.10113 0.10245 0.10426 Eigenvalues --- 0.11420 0.11570 0.15937 0.15995 0.15996 Eigenvalues --- 0.16000 0.16030 0.18380 0.18599 0.19590 Eigenvalues --- 0.21318 0.21927 0.21996 0.23527 0.28691 Eigenvalues --- 0.29094 0.29381 0.29883 0.30373 0.31234 Eigenvalues --- 0.31608 0.31633 0.31858 0.32021 0.32022 Eigenvalues --- 0.32028 0.32042 0.32085 0.32101 0.32101 Eigenvalues --- 0.32714 0.33047 0.33266 0.33283 0.33299 Eigenvalues --- 0.34810 0.36326 0.54515 0.54933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.82577781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50278 -0.59107 -0.07150 0.22120 -0.06140 Iteration 1 RMS(Cart)= 0.00337255 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83890 0.00007 0.00039 0.00004 0.00042 2.83931 R2 2.51690 -0.00003 -0.00021 0.00024 0.00001 2.51691 R3 2.05665 -0.00008 -0.00015 -0.00012 -0.00027 2.05638 R4 2.84448 0.00004 0.00020 -0.00007 0.00013 2.84462 R5 2.52365 0.00003 -0.00016 0.00015 -0.00002 2.52363 R6 2.05636 -0.00008 -0.00018 -0.00011 -0.00029 2.05607 R7 2.89160 0.00012 0.00046 0.00017 0.00063 2.89223 R8 2.08046 -0.00007 -0.00014 -0.00010 -0.00024 2.08021 R9 2.07874 -0.00009 -0.00040 0.00005 -0.00035 2.07840 R10 2.89790 -0.00003 -0.00085 0.00037 -0.00046 2.89744 R11 2.88476 0.00003 0.00014 -0.00005 0.00010 2.88486 R12 2.85328 -0.00014 0.00073 -0.00100 -0.00027 2.85301 R13 2.89160 0.00012 0.00046 0.00017 0.00063 2.89223 R14 2.88476 0.00003 0.00014 -0.00004 0.00010 2.88486 R15 2.85328 -0.00014 0.00073 -0.00100 -0.00027 2.85301 R16 2.07801 -0.00010 -0.00011 -0.00031 -0.00042 2.07759 R17 2.07954 -0.00011 -0.00064 0.00017 -0.00047 2.07907 R18 2.84448 0.00004 0.00020 -0.00007 0.00013 2.84462 R19 2.08046 -0.00007 -0.00014 -0.00010 -0.00024 2.08021 R20 2.07874 -0.00009 -0.00040 0.00005 -0.00035 2.07840 R21 2.05636 -0.00008 -0.00018 -0.00011 -0.00029 2.05607 R22 2.83890 0.00007 0.00039 0.00003 0.00042 2.83931 R23 2.05665 -0.00008 -0.00015 -0.00012 -0.00027 2.05638 R24 2.07801 -0.00010 -0.00011 -0.00031 -0.00042 2.07759 R25 2.07954 -0.00011 -0.00064 0.00017 -0.00047 2.07907 R26 3.37581 0.00069 0.00226 0.00090 0.00316 3.37897 R27 2.04954 -0.00008 -0.00042 0.00004 -0.00038 2.04916 A1 2.17424 0.00003 0.00014 0.00022 0.00040 2.17465 A2 2.02298 -0.00003 -0.00009 -0.00018 -0.00029 2.02269 A3 2.08596 0.00000 -0.00005 -0.00004 -0.00011 2.08585 A4 2.15901 0.00001 -0.00037 -0.00013 -0.00050 2.15851 A5 2.03764 -0.00003 -0.00004 0.00002 -0.00002 2.03762 A6 2.08629 0.00003 0.00040 0.00011 0.00051 2.08680 A7 2.00177 -0.00001 0.00019 -0.00023 -0.00004 2.00172 A8 1.89458 0.00005 -0.00010 0.00039 0.00029 1.89487 A9 1.91951 0.00001 0.00038 0.00004 0.00042 1.91994 A10 1.89537 -0.00005 -0.00010 -0.00039 -0.00050 1.89487 A11 1.90691 0.00002 -0.00023 0.00024 0.00001 1.90692 A12 1.83843 -0.00002 -0.00017 -0.00004 -0.00021 1.83821 A13 2.07273 0.00001 -0.00025 -0.00021 -0.00047 2.07226 A14 1.98509 -0.00004 -0.00035 0.00021 -0.00016 1.98493 A15 2.01634 -0.00008 -0.00045 0.00003 -0.00041 2.01593 A16 2.08567 0.00004 0.00032 0.00020 0.00054 2.08621 A17 2.08417 0.00013 0.00077 -0.00020 0.00058 2.08475 A18 2.07273 0.00001 -0.00025 -0.00021 -0.00047 2.07226 A19 2.08567 0.00004 0.00032 0.00020 0.00054 2.08621 A20 1.98509 -0.00004 -0.00035 0.00021 -0.00016 1.98493 A21 2.01634 -0.00008 -0.00045 0.00003 -0.00041 2.01593 A22 2.08417 0.00013 0.00077 -0.00020 0.00058 2.08475 A23 2.02286 -0.00006 -0.00048 -0.00037 -0.00079 2.02206 A24 1.89071 0.00005 -0.00002 0.00049 0.00045 1.89116 A25 1.90878 0.00001 0.00017 -0.00032 -0.00016 1.90862 A26 1.88943 -0.00003 -0.00040 -0.00002 -0.00044 1.88899 A27 1.90555 0.00005 0.00060 0.00015 0.00073 1.90628 A28 1.83739 -0.00001 0.00018 0.00012 0.00031 1.83771 A29 2.00177 -0.00001 0.00019 -0.00023 -0.00004 2.00172 A30 1.89537 -0.00005 -0.00010 -0.00039 -0.00050 1.89487 A31 1.90691 0.00002 -0.00023 0.00024 0.00001 1.90692 A32 1.89458 0.00005 -0.00010 0.00039 0.00029 1.89487 A33 1.91951 0.00001 0.00038 0.00004 0.00042 1.91994 A34 1.83843 -0.00002 -0.00017 -0.00004 -0.00021 1.83821 A35 2.15901 0.00001 -0.00037 -0.00013 -0.00050 2.15851 A36 2.08628 0.00003 0.00040 0.00011 0.00051 2.08680 A37 2.03764 -0.00003 -0.00004 0.00002 -0.00002 2.03762 A38 2.17424 0.00003 0.00014 0.00022 0.00040 2.17465 A39 2.08596 0.00000 -0.00005 -0.00004 -0.00011 2.08585 A40 2.02298 -0.00003 -0.00009 -0.00018 -0.00029 2.02269 A41 2.02286 -0.00006 -0.00048 -0.00037 -0.00079 2.02206 A42 1.88943 -0.00003 -0.00040 -0.00002 -0.00044 1.88899 A43 1.90555 0.00005 0.00060 0.00015 0.00073 1.90628 A44 1.89071 0.00005 -0.00002 0.00049 0.00045 1.89116 A45 1.90878 0.00001 0.00017 -0.00032 -0.00016 1.90862 A46 1.83739 -0.00001 0.00018 0.00012 0.00031 1.83771 A47 2.14288 -0.00006 -0.00162 -0.00025 -0.00186 2.14102 A48 2.04511 0.00010 0.00202 0.00055 0.00255 2.04766 A49 2.14288 -0.00006 -0.00162 -0.00025 -0.00186 2.14102 A50 2.04511 0.00010 0.00202 0.00055 0.00255 2.04766 A51 1.90323 -0.00007 -0.00015 -0.00060 -0.00074 1.90249 D1 -0.03112 0.00001 0.00464 0.00169 0.00633 -0.02480 D2 2.09561 -0.00004 0.00376 0.00179 0.00555 2.10116 D3 -2.19365 -0.00002 0.00405 0.00203 0.00608 -2.18758 D4 3.11175 0.00001 0.00374 0.00169 0.00543 3.11718 D5 -1.04470 -0.00003 0.00286 0.00179 0.00466 -1.04005 D6 0.94922 -0.00001 0.00315 0.00203 0.00518 0.95440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14027 0.00000 -0.00093 0.00000 -0.00093 -3.14120 D9 3.14027 0.00000 0.00093 0.00000 0.00093 3.14120 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.33869 -0.00001 0.00146 0.00194 0.00340 0.34208 D12 -1.78428 0.00002 0.00154 0.00231 0.00385 -1.78043 D13 2.49597 0.00001 0.00159 0.00212 0.00372 2.49968 D14 -2.82713 0.00000 0.00135 0.00183 0.00318 -2.82395 D15 1.33309 0.00003 0.00143 0.00221 0.00363 1.33672 D16 -0.66985 0.00002 0.00148 0.00202 0.00350 -0.66635 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11673 0.00000 -0.00012 -0.00011 -0.00023 3.11650 D19 -3.11673 0.00000 0.00012 0.00011 0.00023 -3.11650 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32077 0.00001 -0.00141 -0.00182 -0.00323 -0.32400 D22 -2.91705 0.00000 -0.00102 -0.00223 -0.00325 -2.92030 D23 0.86040 -0.00005 -0.00128 -0.00220 -0.00348 0.85692 D24 1.80176 0.00003 -0.00149 -0.00177 -0.00326 1.79851 D25 -0.79451 0.00002 -0.00110 -0.00217 -0.00328 -0.79779 D26 2.98294 -0.00003 -0.00136 -0.00215 -0.00351 2.97943 D27 -2.48476 -0.00001 -0.00187 -0.00190 -0.00377 -2.48853 D28 1.20214 -0.00002 -0.00148 -0.00230 -0.00379 1.19835 D29 -1.30359 -0.00007 -0.00174 -0.00228 -0.00402 -1.30761 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56457 0.00002 0.00064 -0.00042 0.00022 -2.56435 D32 2.56457 -0.00002 -0.00064 0.00042 -0.00022 2.56435 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.62133 -0.00001 -0.00498 -0.00133 -0.00631 2.61502 D35 0.49391 -0.00001 -0.00430 -0.00170 -0.00600 0.48791 D36 -1.49765 -0.00001 -0.00461 -0.00191 -0.00652 -1.50417 D37 0.02944 -0.00001 -0.00439 -0.00160 -0.00598 0.02346 D38 -2.09797 0.00000 -0.00371 -0.00197 -0.00568 -2.10365 D39 2.19365 -0.00001 -0.00402 -0.00218 -0.00620 2.18745 D40 -1.18290 -0.00004 -0.00521 -0.00126 -0.00647 -1.18937 D41 2.97287 -0.00004 -0.00453 -0.00163 -0.00617 2.96670 D42 0.98130 -0.00004 -0.00484 -0.00184 -0.00668 0.97462 D43 2.40811 0.00000 0.00177 0.00031 0.00207 2.41018 D44 -0.03668 0.00006 0.00134 0.00099 0.00233 -0.03435 D45 -0.05953 0.00002 0.00195 0.00017 0.00214 -0.05739 D46 -2.50432 0.00008 0.00152 0.00085 0.00240 -2.50193 D47 0.32077 -0.00001 0.00141 0.00182 0.00323 0.32400 D48 -1.80177 -0.00003 0.00149 0.00177 0.00326 -1.79851 D49 2.48476 0.00001 0.00187 0.00190 0.00377 2.48853 D50 2.91705 0.00000 0.00102 0.00223 0.00325 2.92030 D51 0.79451 -0.00002 0.00110 0.00217 0.00328 0.79779 D52 -1.20215 0.00002 0.00148 0.00230 0.00379 -1.19835 D53 -0.86040 0.00005 0.00128 0.00220 0.00349 -0.85692 D54 -2.98294 0.00003 0.00136 0.00215 0.00351 -2.97943 D55 1.30359 0.00007 0.00174 0.00228 0.00402 1.30761 D56 -0.02945 0.00001 0.00439 0.00160 0.00599 -0.02346 D57 2.09797 0.00000 0.00371 0.00197 0.00568 2.10365 D58 -2.19365 0.00001 0.00402 0.00218 0.00620 -2.18746 D59 -2.62133 0.00001 0.00498 0.00133 0.00631 -2.61502 D60 -0.49392 0.00001 0.00430 0.00170 0.00601 -0.48791 D61 1.49765 0.00001 0.00461 0.00192 0.00652 1.50417 D62 1.18290 0.00004 0.00521 0.00126 0.00647 1.18937 D63 -2.97287 0.00004 0.00453 0.00163 0.00617 -2.96670 D64 -0.98131 0.00004 0.00484 0.00184 0.00669 -0.97462 D65 -2.40811 0.00000 -0.00177 -0.00031 -0.00207 -2.41018 D66 0.03668 -0.00006 -0.00134 -0.00099 -0.00233 0.03435 D67 0.05953 -0.00002 -0.00195 -0.00017 -0.00214 0.05739 D68 2.50432 -0.00008 -0.00152 -0.00085 -0.00240 2.50192 D69 -0.33869 0.00001 -0.00146 -0.00194 -0.00340 -0.34208 D70 2.82713 0.00000 -0.00135 -0.00183 -0.00318 2.82395 D71 1.78428 -0.00002 -0.00154 -0.00231 -0.00385 1.78043 D72 -1.33309 -0.00003 -0.00143 -0.00221 -0.00364 -1.33672 D73 -2.49597 -0.00001 -0.00159 -0.00213 -0.00372 -2.49968 D74 0.66985 -0.00002 -0.00148 -0.00202 -0.00350 0.66635 D75 0.03113 -0.00001 -0.00464 -0.00169 -0.00633 0.02480 D76 -2.09560 0.00004 -0.00377 -0.00179 -0.00555 -2.10116 D77 2.19366 0.00002 -0.00406 -0.00203 -0.00608 2.18758 D78 -3.11175 -0.00001 -0.00374 -0.00169 -0.00543 -3.11718 D79 1.04471 0.00003 -0.00286 -0.00179 -0.00466 1.04005 D80 -0.94922 0.00001 -0.00315 -0.00203 -0.00518 -0.95440 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.013853 0.001800 NO RMS Displacement 0.003373 0.001200 NO Predicted change in Energy=-2.950248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342071 2.578557 -0.248979 2 6 0 -1.106523 -2.329817 0.475868 3 6 0 -1.703885 -1.021597 0.031267 4 6 0 -0.682214 0.038145 -0.387744 5 6 0 0.773363 -0.120825 0.067117 6 6 0 -1.274828 1.436887 -0.538911 7 6 0 1.148602 -1.333131 0.922656 8 6 0 0.161268 -2.468279 0.872046 9 6 0 0.922343 2.440464 0.146144 10 6 0 1.609425 1.121883 0.362406 11 6 0 0.377348 -0.427779 -1.357061 12 17 0 0.918928 0.562019 -2.744217 13 1 0 -0.756992 3.576044 -0.379435 14 1 0 -1.769900 -3.192133 0.487747 15 1 0 -2.311935 -0.616149 0.854463 16 1 0 -2.409682 -1.191729 -0.794902 17 1 0 -2.140850 1.518037 0.133496 18 1 0 -1.684061 1.549129 -1.553981 19 1 0 1.252688 -1.005460 1.968390 20 1 0 2.146854 -1.689370 0.628993 21 1 0 0.517171 -3.441915 1.202444 22 1 0 1.525153 3.326800 0.333725 23 1 0 1.941620 1.072171 1.409252 24 1 0 2.531679 1.088707 -0.236579 25 1 0 0.356298 -1.470459 -1.654105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020152 0.000000 3 C 3.859298 1.505307 0.000000 4 C 2.566835 2.555995 1.530502 0.000000 5 C 2.937818 2.929283 2.636179 1.533257 0.000000 6 C 1.502500 3.904633 2.559948 1.526604 2.643638 7 C 4.346969 2.505712 3.004715 2.636179 1.530502 8 C 5.194285 1.335449 2.505712 2.929282 2.555995 9 C 1.331892 5.194285 4.346969 2.937819 2.566835 10 C 2.510783 4.393573 3.960074 2.643639 1.526604 11 C 3.283819 3.029728 2.571305 1.509746 1.509746 12 Cl 3.447137 4.778505 4.134042 2.896733 2.896733 13 H 1.088190 5.977701 4.712068 3.538699 4.025945 14 H 5.990185 1.088025 2.218999 3.519125 4.009744 15 H 3.912045 2.129086 1.100801 2.151086 3.222472 16 H 4.334524 2.146701 1.099841 2.159285 3.467231 17 H 2.122874 3.999128 2.578978 2.142286 3.344087 18 H 2.136279 4.415886 3.020271 2.155661 3.384618 19 H 4.506125 3.089890 3.534689 3.222472 2.151086 20 H 5.018046 3.319350 3.953655 3.467231 2.159286 21 H 6.252281 2.097871 3.487505 4.009744 3.519125 22 H 2.094264 6.240452 5.424641 4.025946 3.538698 23 H 3.199090 4.662178 4.424072 3.344086 2.142286 24 H 3.237013 5.042857 4.739740 3.384619 2.155661 25 H 4.342422 2.723073 2.699317 2.226671 2.226671 6 7 8 9 10 6 C 0.000000 7 C 3.960075 0.000000 8 C 4.393573 1.505307 0.000000 9 C 2.510783 3.859299 5.020152 0.000000 10 C 3.038176 2.559948 3.904633 1.502500 0.000000 11 C 2.622219 2.571304 3.029727 3.283819 2.622220 12 Cl 3.231305 4.134041 4.778505 3.447138 3.231306 13 H 2.206713 5.424641 6.240452 2.094264 3.489006 14 H 4.767278 3.487505 2.097870 6.252281 5.481449 15 H 2.689245 3.534690 3.089891 4.506125 4.317400 16 H 2.874551 3.953655 3.319350 5.018046 4.779685 17 H 1.099414 4.424074 4.662179 3.199092 3.778082 18 H 1.100198 4.739739 5.042857 3.237012 3.834335 19 H 4.317401 1.100801 2.129086 3.912046 2.689245 20 H 4.779685 1.099841 2.146701 4.334524 2.874551 21 H 5.481449 2.218999 1.088025 5.990186 4.767278 22 H 3.489006 4.712069 5.977701 1.088190 2.206713 23 H 3.778081 2.578979 3.999128 2.122874 1.099414 24 H 3.834336 3.020269 4.415886 2.136279 1.100198 25 H 3.515236 2.699315 2.723072 4.342422 3.515236 11 12 13 14 15 11 C 0.000000 12 Cl 1.788074 0.000000 13 H 4.274702 4.181537 0.000000 14 H 3.956721 5.636403 6.898275 0.000000 15 H 3.486914 4.977655 4.638409 2.657813 0.000000 16 H 2.944008 4.237346 5.063166 2.460920 1.749643 17 H 3.514155 4.307835 2.532500 4.738016 2.259162 18 H 2.862926 3.027639 2.519405 5.162904 3.298978 19 H 3.486913 4.977655 5.526416 4.013711 3.754854 20 H 2.944006 4.237345 6.097035 4.197524 4.591671 21 H 3.956720 5.636402 7.305996 2.409124 4.013712 22 H 4.274702 4.181537 2.403935 7.305996 5.526415 23 H 3.514155 4.307837 4.092834 5.727900 4.609875 24 H 2.862928 3.027642 4.125847 6.111777 5.249525 25 H 1.084371 2.373997 5.322724 3.474537 3.760615 16 17 18 19 20 16 H 0.000000 17 H 2.876981 0.000000 18 H 2.935136 1.748486 0.000000 19 H 4.591670 4.609878 5.249525 0.000000 20 H 4.799703 5.377488 5.470754 1.749644 0.000000 21 H 4.197524 5.727901 6.111777 2.657813 2.460920 22 H 6.097035 4.092835 4.125846 4.638410 5.063167 23 H 5.377487 4.300339 4.706782 2.259162 2.876983 24 H 5.470756 4.706784 4.440721 3.298977 2.935135 25 H 2.909736 4.285134 3.645682 3.760613 2.909734 21 22 23 24 25 21 H 0.000000 22 H 6.898276 0.000000 23 H 4.738016 2.532500 0.000000 24 H 5.162903 2.519405 1.748486 0.000000 25 H 3.474535 5.322724 4.285134 3.645682 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.012195 1.407087 0.665947 2 6 0 2.795275 -0.038649 0.667725 3 6 0 1.590844 0.305855 1.502358 4 6 0 0.252693 0.203430 0.766629 5 6 0 0.252693 0.203431 -0.766628 6 6 0 -0.912439 0.841230 1.519088 7 6 0 1.590844 0.305856 -1.502357 8 6 0 2.795275 -0.038649 -0.667724 9 6 0 -2.012195 1.407088 -0.665945 10 6 0 -0.912439 0.841233 -1.519088 11 6 0 0.028756 -1.077767 -0.000001 12 17 0 -1.536844 -1.941541 -0.000001 13 1 0 -2.854109 1.840697 1.201969 14 1 0 3.711394 -0.275989 1.204562 15 1 0 1.706825 1.334268 1.877428 16 1 0 1.560910 -0.329172 2.399851 17 1 0 -0.513709 1.648361 2.150171 18 1 0 -1.336090 0.106945 2.220359 19 1 0 1.706826 1.334269 -1.877426 20 1 0 1.560910 -0.329171 -2.399851 21 1 0 3.711394 -0.275989 -1.204562 22 1 0 -2.854110 1.840699 -1.201967 23 1 0 -0.513708 1.648366 -2.150168 24 1 0 -1.336088 0.106949 -2.220361 25 1 0 0.833217 -1.804887 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013183 0.7233032 0.6813058 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7205728296 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153373096 A.U. after 8 cycles Convg = 0.3718D-08 -V/T = 2.0064 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 0.000017911 -0.000028377 0.000002000 2 6 -0.000032460 0.000024784 0.000024665 3 6 0.000008633 -0.000063090 0.000030599 4 6 0.000086828 0.000005383 -0.000178278 5 6 0.000031835 0.000011161 -0.000195485 6 6 -0.000009996 -0.000004897 0.000042155 7 6 -0.000036726 -0.000058165 0.000016407 8 6 0.000017057 0.000019404 0.000040183 9 6 -0.000021129 -0.000024273 -0.000010181 10 6 -0.000016751 -0.000004005 0.000040106 11 6 -0.000159259 -0.000073030 0.000484155 12 17 0.000061730 0.000080712 -0.000169311 13 1 0.000002674 0.000020224 -0.000020527 14 1 0.000000235 -0.000018697 -0.000016320 15 1 0.000012205 0.000038915 0.000020450 16 1 -0.000019781 0.000007992 0.000008336 17 1 -0.000008589 -0.000000166 -0.000000822 18 1 0.000006809 0.000002708 -0.000020352 19 1 -0.000013571 0.000041772 0.000012382 20 1 0.000012798 0.000004459 0.000018543 21 1 0.000005288 -0.000019209 -0.000014735 22 1 0.000013416 0.000019086 -0.000017151 23 1 0.000007354 -0.000001928 0.000004149 24 1 0.000006558 0.000002736 -0.000020475 25 1 0.000026931 0.000016499 -0.000080494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484155 RMS 0.000074843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000198155 RMS 0.000024014 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.80D-06 DEPred=-2.95D-06 R= 1.63D+00 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.0170D+00 1.1731D-01 Trust test= 1.63D+00 RLast= 3.91D-02 DXMaxT set to 6.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00529 0.00886 0.01022 0.01374 Eigenvalues --- 0.01462 0.01686 0.01710 0.01846 0.01920 Eigenvalues --- 0.02714 0.02890 0.03036 0.03703 0.03829 Eigenvalues --- 0.04052 0.04484 0.05221 0.05696 0.05724 Eigenvalues --- 0.05760 0.06268 0.09652 0.09738 0.09785 Eigenvalues --- 0.09951 0.10017 0.10212 0.10242 0.10583 Eigenvalues --- 0.11338 0.11417 0.15936 0.15994 0.16000 Eigenvalues --- 0.16018 0.16024 0.18368 0.18597 0.18815 Eigenvalues --- 0.21391 0.21927 0.21995 0.23327 0.25334 Eigenvalues --- 0.28684 0.29096 0.29495 0.30098 0.30997 Eigenvalues --- 0.31229 0.31634 0.31643 0.31994 0.32021 Eigenvalues --- 0.32022 0.32040 0.32085 0.32101 0.32116 Eigenvalues --- 0.32195 0.32839 0.33266 0.33283 0.33299 Eigenvalues --- 0.34943 0.38319 0.54548 0.54919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.70079570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57758 -0.59005 -0.17237 0.28834 -0.10350 Iteration 1 RMS(Cart)= 0.00142332 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83931 0.00000 0.00011 -0.00007 0.00004 2.83936 R2 2.51691 -0.00001 0.00004 -0.00008 -0.00004 2.51688 R3 2.05638 0.00002 -0.00001 0.00005 0.00004 2.05642 R4 2.84462 0.00000 -0.00010 0.00008 -0.00002 2.84460 R5 2.52363 0.00002 -0.00002 0.00003 0.00001 2.52365 R6 2.05607 0.00002 -0.00003 0.00004 0.00001 2.05608 R7 2.89223 0.00003 0.00033 -0.00001 0.00032 2.89255 R8 2.08021 0.00002 0.00004 0.00000 0.00004 2.08025 R9 2.07840 0.00001 -0.00002 -0.00001 -0.00002 2.07838 R10 2.89744 -0.00003 0.00002 0.00006 0.00007 2.89751 R11 2.88486 0.00000 0.00005 -0.00005 0.00000 2.88486 R12 2.85301 -0.00011 -0.00061 -0.00006 -0.00067 2.85234 R13 2.89223 0.00003 0.00033 -0.00001 0.00032 2.89255 R14 2.88486 0.00000 0.00005 -0.00005 0.00000 2.88486 R15 2.85301 -0.00011 -0.00061 -0.00006 -0.00067 2.85234 R16 2.07759 0.00001 -0.00010 0.00005 -0.00005 2.07754 R17 2.07907 0.00001 -0.00003 0.00003 -0.00001 2.07906 R18 2.84462 0.00000 -0.00010 0.00008 -0.00002 2.84460 R19 2.08021 0.00002 0.00004 0.00000 0.00004 2.08025 R20 2.07840 0.00001 -0.00002 -0.00001 -0.00002 2.07838 R21 2.05607 0.00002 -0.00003 0.00004 0.00001 2.05608 R22 2.83931 0.00000 0.00011 -0.00007 0.00004 2.83936 R23 2.05638 0.00002 -0.00001 0.00005 0.00004 2.05642 R24 2.07759 0.00001 -0.00010 0.00005 -0.00005 2.07754 R25 2.07907 0.00001 -0.00003 0.00003 -0.00001 2.07906 R26 3.37897 0.00020 0.00164 -0.00006 0.00157 3.38054 R27 2.04916 0.00000 -0.00008 0.00001 -0.00007 2.04910 A1 2.17465 0.00000 0.00014 -0.00002 0.00011 2.17476 A2 2.02269 0.00000 -0.00009 0.00007 -0.00002 2.02267 A3 2.08585 -0.00001 -0.00005 -0.00005 -0.00009 2.08576 A4 2.15851 -0.00001 -0.00023 -0.00014 -0.00037 2.15814 A5 2.03762 0.00001 -0.00001 0.00023 0.00022 2.03784 A6 2.08680 0.00000 0.00025 -0.00008 0.00017 2.08696 A7 2.00172 0.00001 0.00002 0.00002 0.00004 2.00176 A8 1.89487 0.00001 0.00025 -0.00006 0.00020 1.89506 A9 1.91994 0.00000 0.00006 0.00014 0.00020 1.92014 A10 1.89487 -0.00003 -0.00030 -0.00017 -0.00047 1.89440 A11 1.90692 0.00000 0.00002 -0.00002 0.00000 1.90693 A12 1.83821 0.00000 -0.00008 0.00009 0.00002 1.83823 A13 2.07226 0.00000 -0.00031 -0.00012 -0.00042 2.07184 A14 1.98493 -0.00001 -0.00013 -0.00002 -0.00015 1.98478 A15 2.01593 0.00001 0.00011 0.00025 0.00035 2.01628 A16 2.08621 0.00001 0.00015 -0.00005 0.00009 2.08630 A17 2.08475 0.00001 0.00039 0.00000 0.00039 2.08514 A18 2.07226 0.00000 -0.00031 -0.00012 -0.00042 2.07184 A19 2.08621 0.00001 0.00015 -0.00005 0.00009 2.08630 A20 1.98493 -0.00001 -0.00013 -0.00002 -0.00015 1.98478 A21 2.01593 0.00001 0.00011 0.00025 0.00036 2.01628 A22 2.08475 0.00001 0.00039 0.00000 0.00039 2.08514 A23 2.02206 -0.00001 -0.00025 0.00008 -0.00018 2.02189 A24 1.89116 0.00001 0.00047 -0.00027 0.00020 1.89136 A25 1.90862 0.00000 -0.00039 0.00018 -0.00021 1.90841 A26 1.88899 0.00000 -0.00018 0.00021 0.00003 1.88902 A27 1.90628 0.00000 0.00020 -0.00016 0.00003 1.90632 A28 1.83771 0.00000 0.00021 -0.00005 0.00016 1.83786 A29 2.00172 0.00001 0.00002 0.00002 0.00004 2.00176 A30 1.89487 -0.00003 -0.00030 -0.00017 -0.00047 1.89440 A31 1.90692 0.00000 0.00002 -0.00002 0.00000 1.90693 A32 1.89487 0.00001 0.00026 -0.00006 0.00020 1.89506 A33 1.91994 0.00000 0.00006 0.00014 0.00020 1.92014 A34 1.83821 0.00000 -0.00008 0.00010 0.00002 1.83823 A35 2.15851 -0.00001 -0.00023 -0.00014 -0.00037 2.15814 A36 2.08680 0.00000 0.00025 -0.00008 0.00017 2.08696 A37 2.03762 0.00001 -0.00001 0.00023 0.00022 2.03784 A38 2.17465 0.00000 0.00014 -0.00002 0.00011 2.17476 A39 2.08585 -0.00001 -0.00005 -0.00005 -0.00009 2.08576 A40 2.02269 0.00000 -0.00009 0.00007 -0.00002 2.02267 A41 2.02206 -0.00001 -0.00025 0.00008 -0.00018 2.02189 A42 1.88899 0.00000 -0.00018 0.00021 0.00003 1.88902 A43 1.90628 0.00000 0.00020 -0.00016 0.00003 1.90632 A44 1.89116 0.00001 0.00047 -0.00027 0.00021 1.89136 A45 1.90862 0.00000 -0.00040 0.00018 -0.00021 1.90841 A46 1.83771 0.00000 0.00021 -0.00005 0.00016 1.83786 A47 2.14102 0.00000 -0.00037 -0.00011 -0.00047 2.14055 A48 2.04766 0.00003 0.00077 0.00042 0.00119 2.04885 A49 2.14102 0.00000 -0.00037 -0.00011 -0.00047 2.14055 A50 2.04766 0.00003 0.00077 0.00042 0.00119 2.04885 A51 1.90249 -0.00005 -0.00059 -0.00040 -0.00099 1.90150 D1 -0.02480 0.00000 0.00103 0.00021 0.00125 -0.02355 D2 2.10116 0.00000 0.00099 0.00034 0.00132 2.10248 D3 -2.18758 0.00000 0.00128 0.00023 0.00151 -2.18607 D4 3.11718 -0.00001 0.00092 -0.00027 0.00066 3.11784 D5 -1.04005 0.00000 0.00088 -0.00014 0.00073 -1.03931 D6 0.95440 0.00000 0.00117 -0.00025 0.00092 0.95532 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14120 -0.00001 -0.00011 -0.00050 -0.00061 3.14138 D9 3.14120 0.00001 0.00011 0.00050 0.00061 -3.14138 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34208 0.00000 0.00175 0.00079 0.00254 0.34462 D12 -1.78043 0.00002 0.00193 0.00104 0.00297 -1.77746 D13 2.49968 0.00000 0.00184 0.00088 0.00273 2.50241 D14 -2.82395 0.00001 0.00188 0.00136 0.00324 -2.82071 D15 1.33672 0.00003 0.00206 0.00161 0.00367 1.34039 D16 -0.66635 0.00001 0.00198 0.00145 0.00343 -0.66292 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11650 0.00001 0.00014 0.00059 0.00072 3.11722 D19 -3.11650 -0.00001 -0.00014 -0.00059 -0.00072 -3.11722 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32400 0.00000 -0.00164 -0.00075 -0.00240 -0.32640 D22 -2.92030 0.00001 -0.00118 -0.00040 -0.00158 -2.92188 D23 0.85692 -0.00002 -0.00184 -0.00071 -0.00256 0.85436 D24 1.79851 0.00000 -0.00152 -0.00094 -0.00246 1.79604 D25 -0.79779 0.00001 -0.00105 -0.00060 -0.00165 -0.79944 D26 2.97943 -0.00001 -0.00172 -0.00091 -0.00263 2.97680 D27 -2.48853 -0.00001 -0.00176 -0.00093 -0.00269 -2.49122 D28 1.19835 0.00000 -0.00129 -0.00059 -0.00188 1.19648 D29 -1.30761 -0.00002 -0.00196 -0.00090 -0.00285 -1.31047 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56435 0.00001 0.00059 0.00036 0.00095 -2.56340 D32 2.56435 -0.00001 -0.00059 -0.00036 -0.00095 2.56340 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61502 -0.00001 -0.00160 -0.00058 -0.00218 2.61284 D35 0.48791 -0.00001 -0.00191 -0.00044 -0.00235 0.48556 D36 -1.50417 -0.00002 -0.00216 -0.00041 -0.00256 -1.50674 D37 0.02346 0.00000 -0.00098 -0.00020 -0.00118 0.02228 D38 -2.10365 0.00000 -0.00128 -0.00007 -0.00135 -2.10500 D39 2.18745 -0.00001 -0.00153 -0.00003 -0.00157 2.18589 D40 -1.18937 0.00002 -0.00103 -0.00015 -0.00118 -1.19056 D41 2.96670 0.00001 -0.00134 -0.00002 -0.00135 2.96535 D42 0.97462 0.00001 -0.00159 0.00002 -0.00157 0.97305 D43 2.41018 0.00000 0.00066 0.00033 0.00100 2.41118 D44 -0.03435 0.00004 0.00116 0.00061 0.00176 -0.03259 D45 -0.05739 -0.00002 0.00016 0.00000 0.00017 -0.05723 D46 -2.50193 0.00003 0.00066 0.00027 0.00093 -2.50100 D47 0.32400 0.00000 0.00165 0.00075 0.00240 0.32640 D48 -1.79851 0.00000 0.00152 0.00094 0.00246 -1.79604 D49 2.48853 0.00001 0.00176 0.00093 0.00269 2.49122 D50 2.92030 -0.00001 0.00118 0.00040 0.00158 2.92188 D51 0.79779 -0.00001 0.00105 0.00060 0.00165 0.79944 D52 -1.19835 0.00000 0.00129 0.00059 0.00188 -1.19648 D53 -0.85692 0.00002 0.00184 0.00072 0.00256 -0.85436 D54 -2.97943 0.00001 0.00172 0.00091 0.00263 -2.97680 D55 1.30761 0.00002 0.00196 0.00090 0.00286 1.31047 D56 -0.02346 0.00000 0.00098 0.00020 0.00118 -0.02228 D57 2.10365 0.00000 0.00128 0.00007 0.00135 2.10500 D58 -2.18746 0.00001 0.00153 0.00003 0.00157 -2.18589 D59 -2.61502 0.00001 0.00161 0.00058 0.00218 -2.61284 D60 -0.48791 0.00001 0.00191 0.00044 0.00235 -0.48556 D61 1.50417 0.00002 0.00216 0.00041 0.00257 1.50674 D62 1.18937 -0.00002 0.00103 0.00015 0.00118 1.19056 D63 -2.96670 -0.00001 0.00134 0.00002 0.00135 -2.96535 D64 -0.97462 -0.00001 0.00159 -0.00002 0.00157 -0.97305 D65 -2.41018 0.00000 -0.00066 -0.00033 -0.00100 -2.41118 D66 0.03435 -0.00004 -0.00116 -0.00060 -0.00176 0.03259 D67 0.05739 0.00002 -0.00016 0.00000 -0.00016 0.05723 D68 2.50192 -0.00003 -0.00066 -0.00027 -0.00093 2.50100 D69 -0.34208 0.00000 -0.00175 -0.00079 -0.00254 -0.34462 D70 2.82395 -0.00001 -0.00188 -0.00136 -0.00324 2.82071 D71 1.78043 -0.00002 -0.00192 -0.00104 -0.00296 1.77746 D72 -1.33672 -0.00003 -0.00206 -0.00161 -0.00367 -1.34039 D73 -2.49968 0.00000 -0.00184 -0.00088 -0.00273 -2.50241 D74 0.66635 -0.00001 -0.00198 -0.00145 -0.00343 0.66292 D75 0.02480 0.00000 -0.00103 -0.00021 -0.00125 0.02355 D76 -2.10116 0.00000 -0.00099 -0.00034 -0.00132 -2.10248 D77 2.18758 0.00000 -0.00128 -0.00023 -0.00151 2.18607 D78 -3.11718 0.00001 -0.00092 0.00027 -0.00066 -3.11784 D79 1.04005 0.00000 -0.00088 0.00014 -0.00074 1.03931 D80 -0.95440 0.00000 -0.00117 0.00025 -0.00092 -0.95532 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006331 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-6.770092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342255 2.578323 -0.248442 2 6 0 -1.106420 -2.330100 0.475424 3 6 0 -1.703755 -1.021304 0.032527 4 6 0 -0.682114 0.038050 -0.388163 5 6 0 0.773501 -0.120925 0.066710 6 6 0 -1.274757 1.436742 -0.539661 7 6 0 1.147845 -1.332742 0.923638 8 6 0 0.161379 -2.468563 0.871605 9 6 0 0.922142 2.440232 0.146676 10 6 0 1.609763 1.121710 0.361738 11 6 0 0.377213 -0.428504 -1.356884 12 17 0 0.919059 0.561621 -2.744774 13 1 0 -0.757223 3.575868 -0.378467 14 1 0 -1.769404 -3.192750 0.485386 15 1 0 -2.309586 -0.615362 0.857139 16 1 0 -2.411492 -1.190428 -0.792173 17 1 0 -2.141592 1.517602 0.131691 18 1 0 -1.682583 1.549315 -1.555255 19 1 0 1.249450 -1.004062 1.969322 20 1 0 2.147024 -1.688285 0.632343 21 1 0 0.517981 -3.442566 1.200183 22 1 0 1.524759 3.326642 0.334642 23 1 0 1.943149 1.071488 1.408155 24 1 0 2.531248 1.089102 -0.238452 25 1 0 0.356468 -1.470902 -1.654808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020015 0.000000 3 C 3.858749 1.505295 0.000000 4 C 2.566713 2.556160 1.530673 0.000000 5 C 2.937715 2.929437 2.636028 1.533296 0.000000 6 C 1.502523 3.904848 2.559967 1.526603 2.643742 7 C 4.346331 2.505460 3.003780 2.636028 1.530673 8 C 5.194151 1.335456 2.505460 2.929437 2.556160 9 C 1.331873 5.194151 4.346331 2.937715 2.566713 10 C 2.510859 4.393810 3.959834 2.643742 1.526603 11 C 3.284401 3.028958 2.571439 1.509393 1.509393 12 Cl 3.448141 4.778524 4.134997 2.896808 2.896808 13 H 1.088210 5.977585 4.711564 3.538629 4.025863 14 H 5.990036 1.088031 2.219136 3.518999 4.009708 15 H 3.910540 2.129236 1.100821 2.150905 3.220974 16 H 4.333690 2.146827 1.099829 2.159428 3.467808 17 H 2.123027 3.999318 2.578290 2.142288 3.344661 18 H 2.136141 4.416502 3.021520 2.155682 3.384201 19 H 4.503940 3.088726 3.531698 3.220974 2.150905 20 H 5.017593 3.319857 3.953877 3.467808 2.159428 21 H 6.252169 2.097983 3.487411 4.009708 3.518999 22 H 2.094208 6.240324 5.423948 4.025863 3.538629 23 H 3.199677 4.662687 4.424029 3.344661 2.142288 24 H 3.236494 5.043133 4.739461 3.384202 2.155682 25 H 4.343075 2.723261 2.700695 2.227100 2.227100 6 7 8 9 10 6 C 0.000000 7 C 3.959834 0.000000 8 C 4.393810 1.505295 0.000000 9 C 2.510859 3.858749 5.020015 0.000000 10 C 3.038456 2.559967 3.904848 1.502523 0.000000 11 C 2.622213 2.571439 3.028958 3.284401 2.622213 12 Cl 3.231282 4.134997 4.778524 3.448141 3.231283 13 H 2.206736 5.423948 6.240324 2.094208 3.489042 14 H 4.767346 3.487411 2.097983 6.252169 5.481661 15 H 2.689434 3.531698 3.088726 4.503940 4.315569 16 H 2.873665 3.953877 3.319856 5.017593 4.779956 17 H 1.099389 4.424029 4.662688 3.199677 3.779195 18 H 1.100194 4.739461 5.043133 3.236494 3.833699 19 H 4.315569 1.100821 2.129236 3.910540 2.689434 20 H 4.779956 1.099829 2.146827 4.333690 2.873665 21 H 5.481661 2.219136 1.088031 5.990036 4.767346 22 H 3.489042 4.711564 5.977586 1.088210 2.206736 23 H 3.779195 2.578290 3.999318 2.123027 1.099389 24 H 3.833699 3.021520 4.416502 2.136141 1.100194 25 H 3.515514 2.700695 2.723261 4.343075 3.515514 11 12 13 14 15 11 C 0.000000 12 Cl 1.788906 0.000000 13 H 4.275423 4.182704 0.000000 14 H 3.955120 5.635341 6.898184 0.000000 15 H 3.486503 4.978275 4.637129 2.659497 0.000000 16 H 2.945556 4.239681 5.062147 2.460432 1.749661 17 H 3.513910 4.307614 2.532429 4.738252 2.259211 18 H 2.862496 3.026390 2.519531 5.163229 3.301304 19 H 3.486503 4.978275 5.524002 4.013215 3.748970 20 H 2.945556 4.239681 6.096532 4.198025 4.589453 21 H 3.955120 5.635340 7.305935 2.409454 4.013215 22 H 4.275423 4.182704 2.403763 7.305935 5.524002 23 H 3.513910 4.307614 4.093402 5.728723 4.608127 24 H 2.862496 3.026391 4.125245 6.111776 5.247780 25 H 1.084335 2.373959 5.323461 3.473402 3.761605 16 17 18 19 20 16 H 0.000000 17 H 2.873986 0.000000 18 H 2.935949 1.748566 0.000000 19 H 4.589453 4.608127 5.247780 0.000000 20 H 4.801789 5.377787 5.471155 1.749662 0.000000 21 H 4.198025 5.728723 6.111776 2.659497 2.460432 22 H 6.096532 4.093402 4.125244 4.637129 5.062147 23 H 5.377787 4.302730 4.707021 2.259211 2.873986 24 H 5.471155 4.707021 4.438709 3.301304 2.935949 25 H 2.912800 4.285211 3.645456 3.761605 2.912800 21 22 23 24 25 21 H 0.000000 22 H 6.898184 0.000000 23 H 4.738253 2.532429 0.000000 24 H 5.163229 2.519531 1.748566 0.000000 25 H 3.473402 5.323461 4.285212 3.645456 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.011655 1.407861 0.665938 2 6 0 2.795216 -0.039389 0.667728 3 6 0 1.591010 0.306985 1.501890 4 6 0 0.252508 0.203105 0.766648 5 6 0 0.252508 0.203107 -0.766648 6 6 0 -0.912633 0.840745 1.519229 7 6 0 1.591010 0.306989 -1.501890 8 6 0 2.795216 -0.039388 -0.667728 9 6 0 -2.011655 1.407862 -0.665935 10 6 0 -0.912633 0.840749 -1.519227 11 6 0 0.029270 -1.077785 -0.000001 12 17 0 -1.537085 -1.941913 -0.000002 13 1 0 -2.853381 1.841981 1.201884 14 1 0 3.710726 -0.278731 1.204727 15 1 0 1.706761 1.336345 1.874487 16 1 0 1.561148 -0.325885 2.400894 17 1 0 -0.513799 1.646964 2.151367 18 1 0 -1.337197 0.105900 2.219354 19 1 0 1.706761 1.336349 -1.874483 20 1 0 1.561148 -0.325879 -2.400895 21 1 0 3.710726 -0.278729 -1.204727 22 1 0 -2.853381 1.841984 -1.201879 23 1 0 -0.513798 1.646969 -2.151363 24 1 0 -1.337197 0.105906 -2.219355 25 1 0 0.832963 -1.805699 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010997 0.7233640 0.6812281 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.6997630895 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374016 A.U. after 7 cycles Convg = 0.4311D-08 -V/T = 2.0064 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 -0.000015085 -0.000011596 -0.000020377 2 6 -0.000023060 0.000012836 -0.000011229 3 6 0.000003981 0.000005383 0.000007211 4 6 -0.000017343 -0.000037560 -0.000019241 5 6 0.000017309 -0.000041378 -0.000008368 6 6 0.000038214 0.000001596 0.000011158 7 6 -0.000006161 0.000006484 0.000004032 8 6 0.000027397 0.000007348 0.000004517 9 6 0.000021293 -0.000015563 -0.000009004 10 6 -0.000036637 0.000009769 -0.000012247 11 6 -0.000000862 0.000066673 0.000026101 12 17 -0.000006477 -0.000028630 0.000010733 13 1 0.000000485 0.000008625 -0.000008407 14 1 0.000001689 -0.000008087 0.000006991 15 1 0.000007984 0.000021704 0.000012162 16 1 -0.000008730 -0.000005041 0.000006517 17 1 -0.000009904 0.000006555 0.000001417 18 1 -0.000006843 -0.000001800 -0.000014997 19 1 -0.000008984 0.000023549 0.000006847 20 1 0.000002309 -0.000006257 0.000009985 21 1 -0.000006902 -0.000007133 0.000004324 22 1 0.000006048 0.000008026 -0.000006657 23 1 0.000008433 0.000004547 0.000007140 24 1 0.000013602 -0.000004027 -0.000008626 25 1 -0.000001757 -0.000016024 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066673 RMS 0.000016376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022659 RMS 0.000006471 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.20D-07 DEPred=-6.77D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.76D-02 DXMaxT set to 6.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00364 0.00886 0.01022 0.01371 Eigenvalues --- 0.01476 0.01686 0.01710 0.01846 0.01920 Eigenvalues --- 0.02693 0.02892 0.03037 0.03704 0.03827 Eigenvalues --- 0.04093 0.04486 0.05425 0.05702 0.05724 Eigenvalues --- 0.05761 0.06479 0.09555 0.09737 0.09784 Eigenvalues --- 0.09949 0.10017 0.10111 0.10240 0.10422 Eigenvalues --- 0.11020 0.11416 0.15949 0.15995 0.16000 Eigenvalues --- 0.16014 0.16032 0.18356 0.18590 0.19617 Eigenvalues --- 0.21403 0.21926 0.21995 0.23389 0.26629 Eigenvalues --- 0.28679 0.29096 0.29503 0.30087 0.30848 Eigenvalues --- 0.31225 0.31634 0.31652 0.31951 0.32021 Eigenvalues --- 0.32022 0.32051 0.32085 0.32092 0.32101 Eigenvalues --- 0.32169 0.32827 0.33266 0.33283 0.33299 Eigenvalues --- 0.34897 0.37834 0.54522 0.54947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.00756408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26484 -0.25206 -0.06584 0.07699 -0.02394 Iteration 1 RMS(Cart)= 0.00064626 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83936 -0.00001 -0.00002 -0.00001 -0.00003 2.83933 R2 2.51688 0.00001 0.00000 0.00001 0.00002 2.51689 R3 2.05642 0.00001 0.00003 -0.00001 0.00002 2.05644 R4 2.84460 0.00000 -0.00002 0.00001 -0.00001 2.84459 R5 2.52365 0.00002 0.00003 0.00001 0.00004 2.52368 R6 2.05608 0.00001 0.00002 -0.00001 0.00001 2.05609 R7 2.89255 -0.00001 0.00003 -0.00003 0.00001 2.89256 R8 2.08025 0.00001 0.00002 0.00000 0.00003 2.08028 R9 2.07838 0.00000 0.00003 -0.00003 0.00000 2.07837 R10 2.89751 0.00000 0.00009 -0.00001 0.00007 2.89758 R11 2.88486 0.00000 0.00000 0.00000 0.00000 2.88486 R12 2.85234 -0.00002 -0.00026 0.00007 -0.00019 2.85215 R13 2.89255 -0.00001 0.00003 -0.00003 0.00001 2.89256 R14 2.88486 0.00000 0.00000 0.00000 0.00000 2.88486 R15 2.85234 -0.00002 -0.00026 0.00007 -0.00019 2.85215 R16 2.07754 0.00001 0.00000 0.00003 0.00003 2.07757 R17 2.07906 0.00001 0.00005 -0.00001 0.00003 2.07910 R18 2.84460 0.00000 -0.00002 0.00001 -0.00001 2.84459 R19 2.08025 0.00001 0.00002 0.00000 0.00003 2.08028 R20 2.07838 0.00000 0.00003 -0.00003 0.00000 2.07837 R21 2.05608 0.00001 0.00002 -0.00001 0.00001 2.05609 R22 2.83936 -0.00001 -0.00002 -0.00001 -0.00003 2.83933 R23 2.05642 0.00001 0.00003 -0.00001 0.00002 2.05644 R24 2.07754 0.00001 0.00000 0.00003 0.00003 2.07757 R25 2.07906 0.00001 0.00005 -0.00001 0.00003 2.07910 R26 3.38054 -0.00002 0.00026 -0.00007 0.00019 3.38073 R27 2.04910 0.00001 0.00002 0.00000 0.00002 2.04912 A1 2.17476 0.00000 0.00002 -0.00002 0.00000 2.17475 A2 2.02267 0.00000 0.00000 0.00001 0.00002 2.02269 A3 2.08576 0.00000 -0.00002 0.00001 -0.00001 2.08574 A4 2.15814 0.00000 -0.00007 -0.00007 -0.00014 2.15800 A5 2.03784 0.00001 0.00005 0.00009 0.00014 2.03798 A6 2.08696 -0.00001 0.00002 -0.00002 0.00000 2.08696 A7 2.00176 0.00000 -0.00003 -0.00009 -0.00012 2.00165 A8 1.89506 0.00001 0.00009 0.00008 0.00016 1.89522 A9 1.92014 -0.00001 0.00003 -0.00002 0.00001 1.92015 A10 1.89440 -0.00001 -0.00014 -0.00005 -0.00019 1.89421 A11 1.90693 0.00001 0.00003 0.00006 0.00009 1.90702 A12 1.83823 0.00000 0.00002 0.00004 0.00006 1.83829 A13 2.07184 0.00000 -0.00008 -0.00006 -0.00014 2.07170 A14 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A15 2.01628 0.00001 0.00008 0.00007 0.00016 2.01644 A16 2.08630 0.00000 0.00000 -0.00001 -0.00002 2.08628 A17 2.08514 -0.00001 0.00007 -0.00002 0.00004 2.08518 A18 2.07184 0.00000 -0.00008 -0.00006 -0.00014 2.07170 A19 2.08630 0.00000 0.00000 -0.00001 -0.00002 2.08628 A20 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A21 2.01628 0.00001 0.00009 0.00007 0.00016 2.01644 A22 2.08514 -0.00001 0.00007 -0.00003 0.00004 2.08518 A23 2.02189 0.00001 -0.00001 0.00003 0.00002 2.02191 A24 1.89136 0.00000 0.00004 0.00000 0.00004 1.89140 A25 1.90841 0.00000 -0.00006 0.00002 -0.00005 1.90836 A26 1.88902 0.00000 0.00006 -0.00004 0.00002 1.88904 A27 1.90632 0.00000 -0.00004 0.00003 -0.00001 1.90631 A28 1.83786 0.00000 0.00002 -0.00006 -0.00003 1.83783 A29 2.00176 0.00000 -0.00003 -0.00009 -0.00012 2.00165 A30 1.89440 -0.00001 -0.00014 -0.00005 -0.00019 1.89421 A31 1.90693 0.00001 0.00003 0.00006 0.00009 1.90702 A32 1.89506 0.00001 0.00009 0.00008 0.00016 1.89522 A33 1.92014 -0.00001 0.00003 -0.00002 0.00001 1.92015 A34 1.83823 0.00000 0.00002 0.00004 0.00006 1.83829 A35 2.15814 0.00000 -0.00007 -0.00007 -0.00014 2.15800 A36 2.08696 -0.00001 0.00002 -0.00002 0.00000 2.08696 A37 2.03784 0.00001 0.00005 0.00009 0.00014 2.03798 A38 2.17476 0.00000 0.00002 -0.00002 0.00000 2.17475 A39 2.08576 0.00000 -0.00002 0.00001 -0.00001 2.08574 A40 2.02267 0.00000 0.00000 0.00001 0.00002 2.02269 A41 2.02189 0.00001 -0.00001 0.00003 0.00002 2.02191 A42 1.88902 0.00000 0.00006 -0.00004 0.00002 1.88904 A43 1.90632 0.00000 -0.00004 0.00003 -0.00001 1.90631 A44 1.89136 0.00000 0.00004 0.00000 0.00004 1.89140 A45 1.90841 0.00000 -0.00006 0.00002 -0.00005 1.90836 A46 1.83786 0.00000 0.00002 -0.00006 -0.00003 1.83783 A47 2.14055 0.00000 0.00000 0.00002 0.00003 2.14057 A48 2.04885 0.00000 0.00015 -0.00002 0.00013 2.04898 A49 2.14055 0.00000 0.00000 0.00002 0.00003 2.14057 A50 2.04885 0.00000 0.00015 -0.00002 0.00013 2.04898 A51 1.90150 0.00000 -0.00025 0.00001 -0.00024 1.90126 D1 -0.02355 0.00000 0.00002 -0.00012 -0.00011 -0.02366 D2 2.10248 0.00000 0.00012 -0.00015 -0.00003 2.10245 D3 -2.18607 0.00000 0.00013 -0.00020 -0.00007 -2.18615 D4 3.11784 0.00000 -0.00021 0.00022 0.00001 3.11784 D5 -1.03931 0.00000 -0.00011 0.00019 0.00008 -1.03923 D6 0.95532 0.00000 -0.00010 0.00014 0.00004 0.95536 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14138 0.00000 -0.00024 0.00035 0.00012 3.14150 D9 -3.14138 0.00000 0.00024 -0.00035 -0.00012 -3.14150 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34462 0.00001 0.00058 0.00071 0.00129 0.34591 D12 -1.77746 0.00001 0.00072 0.00078 0.00150 -1.77597 D13 2.50241 0.00001 0.00063 0.00070 0.00134 2.50375 D14 -2.82071 0.00000 0.00076 0.00050 0.00127 -2.81945 D15 1.34039 0.00001 0.00090 0.00057 0.00147 1.34186 D16 -0.66292 0.00000 0.00081 0.00050 0.00131 -0.66161 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11722 0.00000 0.00019 -0.00021 -0.00003 3.11720 D19 -3.11722 0.00000 -0.00019 0.00021 0.00003 -3.11719 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32640 -0.00001 -0.00055 -0.00068 -0.00122 -0.32762 D22 -2.92188 -0.00001 -0.00039 -0.00057 -0.00096 -2.92284 D23 0.85436 0.00000 -0.00062 -0.00064 -0.00127 0.85309 D24 1.79604 0.00000 -0.00056 -0.00068 -0.00124 1.79481 D25 -0.79944 0.00000 -0.00040 -0.00057 -0.00097 -0.80041 D26 2.97680 0.00000 -0.00063 -0.00064 -0.00128 2.97552 D27 -2.49122 0.00000 -0.00060 -0.00063 -0.00123 -2.49245 D28 1.19648 0.00000 -0.00044 -0.00052 -0.00096 1.19552 D29 -1.31047 0.00000 -0.00067 -0.00059 -0.00127 -1.31173 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56340 0.00000 0.00017 0.00011 0.00027 -2.56312 D32 2.56340 0.00000 -0.00017 -0.00011 -0.00027 2.56312 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61284 0.00000 -0.00020 0.00000 -0.00021 2.61263 D35 0.48556 0.00000 -0.00029 0.00000 -0.00029 0.48527 D36 -1.50674 0.00000 -0.00033 0.00007 -0.00026 -1.50700 D37 0.02228 0.00000 -0.00002 0.00012 0.00010 0.02238 D38 -2.10500 0.00000 -0.00011 0.00012 0.00001 -2.10499 D39 2.18589 0.00000 -0.00014 0.00019 0.00005 2.18594 D40 -1.19056 0.00001 0.00004 0.00011 0.00016 -1.19040 D41 2.96535 0.00001 -0.00005 0.00012 0.00007 2.96542 D42 0.97305 0.00001 -0.00008 0.00019 0.00011 0.97316 D43 2.41118 0.00000 0.00009 0.00009 0.00018 2.41136 D44 -0.03259 0.00000 0.00033 0.00006 0.00039 -0.03219 D45 -0.05723 -0.00001 -0.00013 -0.00001 -0.00014 -0.05737 D46 -2.50100 0.00000 0.00011 -0.00003 0.00008 -2.50092 D47 0.32640 0.00001 0.00055 0.00068 0.00123 0.32762 D48 -1.79604 0.00000 0.00056 0.00068 0.00124 -1.79481 D49 2.49122 0.00000 0.00060 0.00063 0.00123 2.49245 D50 2.92188 0.00001 0.00039 0.00057 0.00096 2.92284 D51 0.79944 0.00000 0.00040 0.00057 0.00097 0.80041 D52 -1.19648 0.00000 0.00044 0.00052 0.00096 -1.19552 D53 -0.85436 0.00000 0.00062 0.00064 0.00127 -0.85309 D54 -2.97680 0.00000 0.00063 0.00064 0.00128 -2.97552 D55 1.31047 0.00000 0.00067 0.00059 0.00127 1.31173 D56 -0.02228 0.00000 0.00002 -0.00012 -0.00010 -0.02238 D57 2.10500 0.00000 0.00011 -0.00012 -0.00001 2.10499 D58 -2.18589 0.00000 0.00014 -0.00019 -0.00005 -2.18594 D59 -2.61284 0.00000 0.00020 0.00000 0.00021 -2.61263 D60 -0.48556 0.00000 0.00029 0.00000 0.00029 -0.48527 D61 1.50674 0.00000 0.00033 -0.00007 0.00026 1.50700 D62 1.19056 -0.00001 -0.00004 -0.00011 -0.00016 1.19040 D63 -2.96535 -0.00001 0.00005 -0.00012 -0.00007 -2.96542 D64 -0.97305 -0.00001 0.00008 -0.00019 -0.00010 -0.97316 D65 -2.41118 0.00000 -0.00009 -0.00009 -0.00018 -2.41136 D66 0.03259 0.00000 -0.00033 -0.00006 -0.00039 0.03219 D67 0.05723 0.00001 0.00013 0.00001 0.00014 0.05737 D68 2.50100 0.00000 -0.00011 0.00003 -0.00008 2.50092 D69 -0.34462 -0.00001 -0.00058 -0.00071 -0.00129 -0.34591 D70 2.82071 0.00000 -0.00076 -0.00050 -0.00127 2.81945 D71 1.77746 -0.00001 -0.00072 -0.00078 -0.00150 1.77597 D72 -1.34039 -0.00001 -0.00090 -0.00057 -0.00147 -1.34186 D73 -2.50241 -0.00001 -0.00063 -0.00070 -0.00134 -2.50375 D74 0.66292 0.00000 -0.00081 -0.00050 -0.00131 0.66161 D75 0.02355 0.00000 -0.00002 0.00012 0.00011 0.02366 D76 -2.10248 0.00000 -0.00012 0.00015 0.00003 -2.10245 D77 2.18607 0.00000 -0.00013 0.00020 0.00007 2.18615 D78 -3.11784 0.00000 0.00021 -0.00022 -0.00001 -3.11784 D79 1.03931 0.00000 0.00011 -0.00019 -0.00008 1.03923 D80 -0.95532 0.00000 0.00010 -0.00014 -0.00004 -0.95536 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002947 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-9.068273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342169 2.578303 -0.248737 2 6 0 -1.106251 -2.330310 0.474779 3 6 0 -1.703737 -1.021187 0.033070 4 6 0 -0.682150 0.038023 -0.388125 5 6 0 0.773502 -0.120956 0.066760 6 6 0 -1.274731 1.436730 -0.539723 7 6 0 1.147549 -1.332589 0.924084 8 6 0 0.161566 -2.468775 0.870966 9 6 0 0.922235 2.440211 0.146384 10 6 0 1.609774 1.121699 0.361672 11 6 0 0.377134 -0.428648 -1.356682 12 17 0 0.919038 0.561259 -2.744833 13 1 0 -0.757106 3.575864 -0.378830 14 1 0 -1.768993 -3.193160 0.483899 15 1 0 -2.308535 -0.615234 0.858454 16 1 0 -2.412367 -1.189777 -0.790969 17 1 0 -2.141561 1.517708 0.131644 18 1 0 -1.682610 1.549221 -1.555324 19 1 0 1.247890 -1.003648 1.969821 20 1 0 2.147177 -1.687747 0.633868 21 1 0 0.518408 -3.442978 1.198701 22 1 0 1.524869 3.326638 0.334276 23 1 0 1.943172 1.071594 1.408104 24 1 0 2.531290 1.089001 -0.238500 25 1 0 0.356407 -1.471042 -1.654661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020137 0.000000 3 C 3.858705 1.505291 0.000000 4 C 2.566717 2.556065 1.530677 0.000000 5 C 2.937730 2.929368 2.635957 1.533336 0.000000 6 C 1.502509 3.904893 2.559979 1.526603 2.643760 7 C 4.346245 2.505381 3.003450 2.635956 1.530677 8 C 5.194273 1.335476 2.505381 2.929368 2.556065 9 C 1.331882 5.194273 4.346245 2.937730 2.566717 10 C 2.510852 4.393855 3.959710 2.643760 1.526603 11 C 3.284310 3.028366 2.571486 1.509293 1.509293 12 Cl 3.448131 4.777957 4.135195 2.896835 2.896835 13 H 1.088221 5.977746 4.711544 3.538647 4.025890 14 H 5.990189 1.088035 2.219228 3.518834 4.009579 15 H 3.910389 2.129361 1.100835 2.150775 3.220255 16 H 4.333377 2.146828 1.099827 2.159497 3.468117 17 H 2.123055 3.999607 2.578254 2.142314 3.344701 18 H 2.136109 4.416364 3.021662 2.155689 3.384249 19 H 4.503405 3.088230 3.530357 3.220255 2.150775 20 H 5.017471 3.320089 3.954087 3.468118 2.159497 21 H 6.252319 2.098002 3.487363 4.009579 3.518834 22 H 2.094217 6.240481 5.423855 4.025890 3.538647 23 H 3.199700 4.662943 4.423845 3.344701 2.142314 24 H 3.236494 5.043031 4.739420 3.384249 2.155689 25 H 4.343020 2.722541 2.700926 2.227104 2.227104 6 7 8 9 10 6 C 0.000000 7 C 3.959710 0.000000 8 C 4.393855 1.505291 0.000000 9 C 2.510852 3.858705 5.020137 0.000000 10 C 3.038442 2.559979 3.904893 1.502509 0.000000 11 C 2.622159 2.571486 3.028366 3.284310 2.622159 12 Cl 3.231344 4.135195 4.777957 3.448131 3.231344 13 H 2.206743 5.423855 6.240481 2.094217 3.489039 14 H 4.767387 3.487363 2.098002 6.252319 5.481699 15 H 2.689648 3.530357 3.088230 4.503405 4.314728 16 H 2.873304 3.954086 3.320089 5.017471 4.780076 17 H 1.099402 4.423845 4.662943 3.199700 3.779187 18 H 1.100212 4.739420 5.043031 3.236494 3.833725 19 H 4.314727 1.100835 2.129361 3.910388 2.689648 20 H 4.780076 1.099827 2.146828 4.333377 2.873304 21 H 5.481699 2.219228 1.088035 5.990189 4.767387 22 H 3.489039 4.711544 5.977746 1.088221 2.206743 23 H 3.779187 2.578254 3.999607 2.123055 1.099402 24 H 3.833725 3.021662 4.416364 2.136109 1.100212 25 H 3.515514 2.700926 2.722541 4.343020 3.515514 11 12 13 14 15 11 C 0.000000 12 Cl 1.789006 0.000000 13 H 4.275372 4.182735 0.000000 14 H 3.954255 5.634349 6.898399 0.000000 15 H 3.486325 4.978458 4.637144 2.660282 0.000000 16 H 2.946297 4.240516 5.061727 2.460236 1.749708 17 H 3.513864 4.307689 2.532451 4.738689 2.259552 18 H 2.862512 3.026479 2.519519 5.162952 3.301965 19 H 3.486325 4.978458 5.523414 4.012918 3.746219 20 H 2.946297 4.240516 6.096393 4.198232 4.588474 21 H 3.954255 5.634349 7.306140 2.409472 4.012918 22 H 4.275372 4.182735 2.403757 7.306140 5.523414 23 H 3.513864 4.307689 4.093410 5.729089 4.607007 24 H 2.862512 3.026479 4.125255 6.111563 5.247059 25 H 1.084346 2.373874 5.323431 3.472241 3.761658 16 17 18 19 20 16 H 0.000000 17 H 2.873156 0.000000 18 H 2.935795 1.748568 0.000000 19 H 4.588473 4.607007 5.247059 0.000000 20 H 4.802872 5.377773 5.471544 1.749708 0.000000 21 H 4.198231 5.729089 6.111563 2.660283 2.460236 22 H 6.096393 4.093410 4.125255 4.637144 5.061727 23 H 5.377773 4.302722 4.707052 2.259552 2.873155 24 H 5.471544 4.707052 4.438782 3.301965 2.935795 25 H 2.913964 4.285249 3.645470 3.761658 2.913964 21 22 23 24 25 21 H 0.000000 22 H 6.898399 0.000000 23 H 4.738689 2.532451 0.000000 24 H 5.162952 2.519519 1.748568 0.000000 25 H 3.472241 5.323431 4.285249 3.645470 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.011963 1.407467 0.665940 2 6 0 2.795051 -0.039732 0.667738 3 6 0 1.591044 0.307737 1.501725 4 6 0 0.252485 0.203238 0.766668 5 6 0 0.252485 0.203238 -0.766668 6 6 0 -0.912785 0.840676 1.519221 7 6 0 1.591044 0.307736 -1.501725 8 6 0 2.795051 -0.039732 -0.667738 9 6 0 -2.011963 1.407467 -0.665941 10 6 0 -0.912786 0.840675 -1.519221 11 6 0 0.029548 -1.077577 0.000000 12 17 0 -1.536652 -1.942191 0.000000 13 1 0 -2.853780 1.841450 1.201878 14 1 0 3.710361 -0.279857 1.204736 15 1 0 1.706772 1.337551 1.873110 16 1 0 1.561242 -0.324126 2.401436 17 1 0 -0.514127 1.646998 2.151361 18 1 0 -1.337198 0.105759 2.219391 19 1 0 1.706772 1.337551 -1.873110 20 1 0 1.561242 -0.324126 -2.401436 21 1 0 3.710361 -0.279858 -1.204736 22 1 0 -2.853780 1.841449 -1.201879 23 1 0 -0.514127 1.646997 -2.151361 24 1 0 -1.337198 0.105758 -2.219391 25 1 0 0.833281 -1.805465 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010986 0.7234103 0.6812393 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7058579305 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374206 A.U. after 6 cycles Convg = 0.6881D-08 -V/T = 2.0064 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 -0.000007288 -0.000001805 -0.000004460 2 6 -0.000014286 0.000002118 0.000013834 3 6 -0.000000957 0.000011811 -0.000005418 4 6 -0.000015588 -0.000012940 0.000014279 5 6 0.000001917 -0.000014838 0.000019773 6 6 0.000020967 -0.000002071 -0.000008893 7 6 0.000006189 0.000011047 -0.000003186 8 6 0.000004084 0.000000114 0.000019576 9 6 0.000008006 -0.000003446 0.000000323 10 6 -0.000012215 0.000001524 -0.000019267 11 6 0.000028447 0.000037300 -0.000078012 12 17 -0.000013834 -0.000031612 0.000033211 13 1 0.000003242 0.000000815 -0.000011616 14 1 0.000001651 -0.000002138 0.000004791 15 1 0.000005273 0.000006342 0.000007929 16 1 -0.000004347 0.000000530 0.000005873 17 1 -0.000001875 0.000005703 0.000000287 18 1 -0.000004173 -0.000006173 -0.000006345 19 1 -0.000007455 0.000007724 0.000003953 20 1 0.000000265 0.000000029 0.000007312 21 1 -0.000004452 -0.000001465 0.000002890 22 1 0.000004099 0.000000719 -0.000011350 23 1 0.000002464 0.000005232 0.000001648 24 1 0.000005701 -0.000007251 -0.000003258 25 1 -0.000005836 -0.000007270 0.000016128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078012 RMS 0.000014367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043995 RMS 0.000005030 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.90D-07 DEPred=-9.07D-08 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.96D-03 DXMaxT set to 6.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00245 0.00886 0.01022 0.01393 Eigenvalues --- 0.01484 0.01686 0.01710 0.01846 0.01920 Eigenvalues --- 0.02731 0.02893 0.03037 0.03705 0.03761 Eigenvalues --- 0.04108 0.04487 0.05334 0.05702 0.05724 Eigenvalues --- 0.05762 0.06390 0.09615 0.09736 0.09783 Eigenvalues --- 0.09950 0.10018 0.10042 0.10239 0.10247 Eigenvalues --- 0.11416 0.11657 0.15903 0.15944 0.15995 Eigenvalues --- 0.16000 0.16025 0.18351 0.18588 0.19293 Eigenvalues --- 0.21386 0.21926 0.21995 0.23711 0.27850 Eigenvalues --- 0.28676 0.29096 0.29387 0.30129 0.30924 Eigenvalues --- 0.31223 0.31634 0.31678 0.31942 0.32012 Eigenvalues --- 0.32021 0.32023 0.32085 0.32085 0.32101 Eigenvalues --- 0.32190 0.32747 0.33266 0.33283 0.33299 Eigenvalues --- 0.34820 0.36583 0.54381 0.54940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.56231515D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42358 -0.38608 -0.10680 0.08480 -0.01550 Iteration 1 RMS(Cart)= 0.00036864 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83933 0.00000 -0.00003 0.00001 -0.00002 2.83931 R2 2.51689 0.00000 0.00000 0.00001 0.00001 2.51690 R3 2.05644 0.00000 0.00002 -0.00001 0.00001 2.05645 R4 2.84459 0.00001 -0.00001 0.00003 0.00002 2.84461 R5 2.52368 0.00001 0.00001 0.00001 0.00003 2.52371 R6 2.05609 0.00000 0.00002 -0.00001 0.00001 2.05609 R7 2.89256 0.00000 -0.00002 0.00000 -0.00001 2.89254 R8 2.08028 0.00000 0.00002 -0.00001 0.00001 2.08029 R9 2.07837 0.00000 0.00001 -0.00001 0.00000 2.07837 R10 2.89758 0.00000 0.00004 -0.00005 0.00000 2.89758 R11 2.88486 0.00000 -0.00001 -0.00001 -0.00002 2.88484 R12 2.85215 0.00001 -0.00005 0.00006 0.00001 2.85217 R13 2.89256 0.00000 -0.00002 0.00000 -0.00001 2.89254 R14 2.88486 0.00000 -0.00001 -0.00001 -0.00002 2.88484 R15 2.85215 0.00001 -0.00005 0.00006 0.00001 2.85217 R16 2.07757 0.00001 0.00003 0.00000 0.00002 2.07759 R17 2.07910 0.00000 0.00003 -0.00001 0.00002 2.07912 R18 2.84459 0.00001 -0.00001 0.00003 0.00002 2.84461 R19 2.08028 0.00000 0.00002 -0.00001 0.00001 2.08029 R20 2.07837 0.00000 0.00001 -0.00001 0.00000 2.07837 R21 2.05609 0.00000 0.00002 -0.00001 0.00001 2.05609 R22 2.83933 0.00000 -0.00003 0.00001 -0.00002 2.83931 R23 2.05644 0.00000 0.00002 -0.00001 0.00001 2.05645 R24 2.07757 0.00001 0.00003 0.00000 0.00002 2.07759 R25 2.07910 0.00000 0.00003 -0.00001 0.00002 2.07912 R26 3.38073 -0.00004 -0.00006 -0.00008 -0.00013 3.38060 R27 2.04912 0.00000 0.00002 -0.00002 0.00000 2.04912 A1 2.17475 0.00000 -0.00001 0.00000 -0.00002 2.17473 A2 2.02269 0.00000 0.00002 0.00000 0.00001 2.02270 A3 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A4 2.15800 0.00000 -0.00005 -0.00003 -0.00008 2.15792 A5 2.03798 0.00001 0.00007 0.00003 0.00010 2.03808 A6 2.08696 0.00000 -0.00002 0.00001 -0.00001 2.08695 A7 2.00165 0.00000 -0.00004 -0.00001 -0.00005 2.00160 A8 1.89522 0.00000 0.00004 -0.00003 0.00001 1.89523 A9 1.92015 0.00000 -0.00001 0.00005 0.00004 1.92019 A10 1.89421 0.00000 -0.00006 -0.00004 -0.00010 1.89411 A11 1.90702 0.00000 0.00003 0.00004 0.00006 1.90708 A12 1.83829 0.00000 0.00004 0.00000 0.00004 1.83833 A13 2.07170 0.00000 -0.00005 -0.00001 -0.00006 2.07164 A14 1.98479 0.00000 0.00001 -0.00001 0.00000 1.98479 A15 2.01644 0.00001 0.00011 0.00002 0.00013 2.01657 A16 2.08628 0.00000 -0.00003 0.00001 -0.00002 2.08627 A17 2.08518 -0.00001 -0.00002 -0.00002 -0.00004 2.08514 A18 2.07170 0.00000 -0.00005 -0.00001 -0.00006 2.07164 A19 2.08628 0.00000 -0.00003 0.00001 -0.00002 2.08627 A20 1.98479 0.00000 0.00001 -0.00001 0.00000 1.98479 A21 2.01644 0.00001 0.00011 0.00002 0.00013 2.01657 A22 2.08518 -0.00001 -0.00002 -0.00002 -0.00004 2.08514 A23 2.02191 0.00000 0.00004 -0.00001 0.00003 2.02194 A24 1.89140 0.00000 -0.00001 -0.00003 -0.00004 1.89136 A25 1.90836 0.00000 -0.00002 0.00006 0.00005 1.90841 A26 1.88904 0.00000 0.00004 -0.00003 0.00001 1.88905 A27 1.90631 0.00000 -0.00004 0.00001 -0.00002 1.90628 A28 1.83783 0.00000 -0.00002 -0.00001 -0.00004 1.83779 A29 2.00165 0.00000 -0.00004 -0.00001 -0.00005 2.00160 A30 1.89421 0.00000 -0.00006 -0.00004 -0.00010 1.89411 A31 1.90702 0.00000 0.00003 0.00004 0.00006 1.90708 A32 1.89522 0.00000 0.00004 -0.00003 0.00001 1.89523 A33 1.92015 0.00000 -0.00001 0.00005 0.00004 1.92019 A34 1.83829 0.00000 0.00004 0.00000 0.00004 1.83833 A35 2.15800 0.00000 -0.00005 -0.00003 -0.00008 2.15792 A36 2.08696 0.00000 -0.00002 0.00001 -0.00001 2.08695 A37 2.03798 0.00001 0.00007 0.00003 0.00010 2.03808 A38 2.17475 0.00000 -0.00001 0.00000 -0.00002 2.17473 A39 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A40 2.02269 0.00000 0.00002 0.00000 0.00001 2.02270 A41 2.02191 0.00000 0.00004 -0.00001 0.00003 2.02194 A42 1.88904 0.00000 0.00004 -0.00003 0.00001 1.88905 A43 1.90631 0.00000 -0.00004 0.00001 -0.00002 1.90628 A44 1.89140 0.00000 -0.00001 -0.00003 -0.00004 1.89136 A45 1.90836 0.00000 -0.00002 0.00006 0.00005 1.90841 A46 1.83783 0.00000 -0.00002 -0.00001 -0.00004 1.83779 A47 2.14057 0.00000 0.00005 0.00000 0.00005 2.14062 A48 2.04898 -0.00001 -0.00001 -0.00005 -0.00006 2.04892 A49 2.14057 0.00000 0.00005 0.00000 0.00005 2.14062 A50 2.04898 -0.00001 -0.00001 -0.00005 -0.00006 2.04892 A51 1.90126 0.00001 -0.00007 0.00008 0.00001 1.90127 D1 -0.02366 0.00000 -0.00010 -0.00003 -0.00013 -0.02379 D2 2.10245 0.00000 -0.00003 -0.00009 -0.00012 2.10233 D3 -2.18615 0.00000 -0.00007 -0.00009 -0.00016 -2.18631 D4 3.11784 0.00000 0.00000 -0.00017 -0.00017 3.11767 D5 -1.03923 0.00000 0.00007 -0.00024 -0.00017 -1.03940 D6 0.95536 0.00000 0.00003 -0.00024 -0.00021 0.95515 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14150 0.00000 0.00011 -0.00015 -0.00004 3.14145 D9 -3.14150 0.00000 -0.00011 0.00015 0.00004 -3.14145 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34591 0.00000 0.00045 0.00018 0.00063 0.34654 D12 -1.77597 0.00000 0.00051 0.00027 0.00078 -1.77518 D13 2.50375 0.00000 0.00045 0.00026 0.00071 2.50445 D14 -2.81945 0.00000 0.00047 0.00035 0.00082 -2.81862 D15 1.34186 0.00000 0.00053 0.00045 0.00098 1.34284 D16 -0.66161 0.00000 0.00047 0.00043 0.00090 -0.66071 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11720 0.00000 0.00002 0.00018 0.00020 3.11740 D19 -3.11719 0.00000 -0.00002 -0.00018 -0.00020 -3.11740 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32762 0.00000 -0.00043 -0.00017 -0.00060 -0.32822 D22 -2.92284 0.00000 -0.00029 -0.00016 -0.00045 -2.92330 D23 0.85309 0.00000 -0.00042 -0.00014 -0.00056 0.85253 D24 1.79481 0.00000 -0.00044 -0.00026 -0.00069 1.79411 D25 -0.80041 0.00000 -0.00030 -0.00025 -0.00055 -0.80096 D26 2.97552 0.00000 -0.00043 -0.00023 -0.00066 2.97486 D27 -2.49245 0.00000 -0.00041 -0.00026 -0.00067 -2.49311 D28 1.19552 0.00000 -0.00027 -0.00025 -0.00052 1.19499 D29 -1.31173 0.00000 -0.00040 -0.00023 -0.00063 -1.31236 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56312 0.00000 0.00013 0.00002 0.00015 -2.56297 D32 2.56312 0.00000 -0.00013 -0.00002 -0.00015 2.56297 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61263 0.00000 -0.00004 0.00001 -0.00004 2.61260 D35 0.48527 0.00000 -0.00009 0.00008 -0.00002 0.48525 D36 -1.50700 0.00000 -0.00006 0.00010 0.00003 -1.50696 D37 0.02238 0.00000 0.00010 0.00003 0.00012 0.02250 D38 -2.10499 0.00000 0.00005 0.00009 0.00014 -2.10484 D39 2.18594 0.00000 0.00008 0.00012 0.00019 2.18613 D40 -1.19040 0.00000 0.00014 0.00000 0.00014 -1.19026 D41 2.96542 0.00000 0.00009 0.00007 0.00016 2.96558 D42 0.97316 0.00000 0.00012 0.00009 0.00021 0.97337 D43 2.41136 0.00000 0.00005 0.00004 0.00009 2.41145 D44 -0.03219 0.00000 0.00012 -0.00004 0.00008 -0.03211 D45 -0.05737 0.00000 -0.00010 0.00006 -0.00004 -0.05741 D46 -2.50092 0.00000 -0.00003 -0.00002 -0.00005 -2.50097 D47 0.32762 0.00000 0.00043 0.00017 0.00060 0.32822 D48 -1.79481 0.00000 0.00044 0.00026 0.00069 -1.79411 D49 2.49245 0.00000 0.00041 0.00026 0.00067 2.49311 D50 2.92284 0.00000 0.00029 0.00016 0.00045 2.92330 D51 0.80041 0.00000 0.00030 0.00025 0.00055 0.80096 D52 -1.19552 0.00000 0.00027 0.00025 0.00052 -1.19499 D53 -0.85309 0.00000 0.00042 0.00014 0.00056 -0.85253 D54 -2.97552 0.00000 0.00043 0.00023 0.00066 -2.97486 D55 1.31173 0.00000 0.00040 0.00023 0.00063 1.31236 D56 -0.02238 0.00000 -0.00010 -0.00003 -0.00012 -0.02250 D57 2.10499 0.00000 -0.00005 -0.00009 -0.00014 2.10484 D58 -2.18594 0.00000 -0.00008 -0.00012 -0.00019 -2.18613 D59 -2.61263 0.00000 0.00004 -0.00001 0.00004 -2.61260 D60 -0.48527 0.00000 0.00009 -0.00008 0.00002 -0.48525 D61 1.50700 0.00000 0.00006 -0.00010 -0.00003 1.50696 D62 1.19040 0.00000 -0.00014 0.00000 -0.00014 1.19026 D63 -2.96542 0.00000 -0.00009 -0.00007 -0.00016 -2.96558 D64 -0.97316 0.00000 -0.00012 -0.00009 -0.00021 -0.97337 D65 -2.41136 0.00000 -0.00005 -0.00004 -0.00009 -2.41145 D66 0.03219 0.00000 -0.00012 0.00004 -0.00008 0.03211 D67 0.05737 0.00000 0.00010 -0.00006 0.00004 0.05741 D68 2.50092 0.00000 0.00003 0.00002 0.00005 2.50097 D69 -0.34591 0.00000 -0.00045 -0.00018 -0.00063 -0.34654 D70 2.81945 0.00000 -0.00047 -0.00035 -0.00082 2.81862 D71 1.77597 0.00000 -0.00051 -0.00027 -0.00078 1.77518 D72 -1.34186 0.00000 -0.00053 -0.00045 -0.00098 -1.34284 D73 -2.50375 0.00000 -0.00045 -0.00026 -0.00071 -2.50445 D74 0.66161 0.00000 -0.00047 -0.00043 -0.00090 0.66071 D75 0.02366 0.00000 0.00010 0.00003 0.00013 0.02379 D76 -2.10245 0.00000 0.00003 0.00009 0.00012 -2.10233 D77 2.18615 0.00000 0.00007 0.00009 0.00016 2.18631 D78 -3.11784 0.00000 0.00000 0.00017 0.00017 -3.11767 D79 1.03923 0.00000 -0.00007 0.00024 0.00017 1.03940 D80 -0.95536 0.00000 -0.00003 0.00024 0.00021 -0.95515 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.720439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3319 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5053 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3355 -DE/DX = 0.0 ! ! R6 R(2,14) 1.088 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0998 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5266 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5307 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5266 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.0994 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1002 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R19 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R20 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5025 -DE/DX = 0.0 ! ! R23 R(9,22) 1.0882 -DE/DX = 0.0 ! ! R24 R(10,23) 1.0994 -DE/DX = 0.0 ! ! R25 R(10,24) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6042 -DE/DX = 0.0 ! ! A2 A(6,1,13) 115.8915 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5043 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6444 -DE/DX = 0.0 ! ! A5 A(3,2,14) 116.7677 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6859 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.5884 -DE/DX = 0.0 ! ! A9 A(2,3,16) 110.0163 -DE/DX = 0.0 ! ! A10 A(4,3,15) 108.5304 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.2641 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.3261 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.6996 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7203 -DE/DX = 0.0 ! ! A15 A(3,4,11) 115.5335 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5353 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.4722 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.6996 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5353 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7203 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5335 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4722 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8469 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3694 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.341 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.234 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2234 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.2998 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6859 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.5304 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2641 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5884 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0163 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3261 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6444 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5741 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7677 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6042 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5043 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.8915 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.8469 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.234 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2234 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3695 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.341 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.2998 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6458 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3979 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6458 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3979 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9342 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.3554 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 120.4616 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -125.2569 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 178.6393 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -59.5436 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 54.7379 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) 179.9946 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) -179.9946 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8193 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -101.7553 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) 143.4541 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -161.5424 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) 76.883 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) -37.9076 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) 178.6021 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) -178.6021 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.7714 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4666 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8785 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) 102.8349 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -45.8603 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) 170.4848 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -142.8066 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) 68.4982 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -75.1567 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8561 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8561 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6929 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 27.8037 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -86.3446 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2823 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -120.6069 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 125.2449 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.2049 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) 169.906 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 55.7577 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 138.1605 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) -1.8446 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -3.287 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) -143.2922 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.7714 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -102.8349 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 142.8066 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4666 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 45.8603 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -68.4981 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8785 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) -170.4848 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 75.1567 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2823 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 120.6069 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -125.2449 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6929 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -27.8037 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 86.3446 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.2049 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) -169.906 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -55.7577 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -138.1606 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) 1.8446 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 3.287 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) 143.2922 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8193 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 161.5424 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 101.7553 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.883 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -143.4541 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.9076 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.3554 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -120.4616 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 125.2569 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -178.6393 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5436 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -54.7379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342169 2.578303 -0.248737 2 6 0 -1.106251 -2.330310 0.474779 3 6 0 -1.703737 -1.021187 0.033070 4 6 0 -0.682150 0.038023 -0.388125 5 6 0 0.773502 -0.120956 0.066760 6 6 0 -1.274731 1.436730 -0.539723 7 6 0 1.147549 -1.332589 0.924084 8 6 0 0.161566 -2.468775 0.870966 9 6 0 0.922235 2.440211 0.146384 10 6 0 1.609774 1.121699 0.361672 11 6 0 0.377134 -0.428648 -1.356682 12 17 0 0.919038 0.561259 -2.744833 13 1 0 -0.757106 3.575864 -0.378830 14 1 0 -1.768993 -3.193160 0.483899 15 1 0 -2.308535 -0.615234 0.858454 16 1 0 -2.412367 -1.189777 -0.790969 17 1 0 -2.141561 1.517708 0.131644 18 1 0 -1.682610 1.549221 -1.555324 19 1 0 1.247890 -1.003648 1.969821 20 1 0 2.147177 -1.687747 0.633868 21 1 0 0.518408 -3.442978 1.198701 22 1 0 1.524869 3.326638 0.334276 23 1 0 1.943172 1.071594 1.408104 24 1 0 2.531290 1.089001 -0.238500 25 1 0 0.356407 -1.471042 -1.654661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020137 0.000000 3 C 3.858705 1.505291 0.000000 4 C 2.566717 2.556065 1.530677 0.000000 5 C 2.937730 2.929368 2.635957 1.533336 0.000000 6 C 1.502509 3.904893 2.559979 1.526603 2.643760 7 C 4.346245 2.505381 3.003450 2.635956 1.530677 8 C 5.194273 1.335476 2.505381 2.929368 2.556065 9 C 1.331882 5.194273 4.346245 2.937730 2.566717 10 C 2.510852 4.393855 3.959710 2.643760 1.526603 11 C 3.284310 3.028366 2.571486 1.509293 1.509293 12 Cl 3.448131 4.777957 4.135195 2.896835 2.896835 13 H 1.088221 5.977746 4.711544 3.538647 4.025890 14 H 5.990189 1.088035 2.219228 3.518834 4.009579 15 H 3.910389 2.129361 1.100835 2.150775 3.220255 16 H 4.333377 2.146828 1.099827 2.159497 3.468117 17 H 2.123055 3.999607 2.578254 2.142314 3.344701 18 H 2.136109 4.416364 3.021662 2.155689 3.384249 19 H 4.503405 3.088230 3.530357 3.220255 2.150775 20 H 5.017471 3.320089 3.954087 3.468118 2.159497 21 H 6.252319 2.098002 3.487363 4.009579 3.518834 22 H 2.094217 6.240481 5.423855 4.025890 3.538647 23 H 3.199700 4.662943 4.423845 3.344701 2.142314 24 H 3.236494 5.043031 4.739420 3.384249 2.155689 25 H 4.343020 2.722541 2.700926 2.227104 2.227104 6 7 8 9 10 6 C 0.000000 7 C 3.959710 0.000000 8 C 4.393855 1.505291 0.000000 9 C 2.510852 3.858705 5.020137 0.000000 10 C 3.038442 2.559979 3.904893 1.502509 0.000000 11 C 2.622159 2.571486 3.028366 3.284310 2.622159 12 Cl 3.231344 4.135195 4.777957 3.448131 3.231344 13 H 2.206743 5.423855 6.240481 2.094217 3.489039 14 H 4.767387 3.487363 2.098002 6.252319 5.481699 15 H 2.689648 3.530357 3.088230 4.503405 4.314728 16 H 2.873304 3.954086 3.320089 5.017471 4.780076 17 H 1.099402 4.423845 4.662943 3.199700 3.779187 18 H 1.100212 4.739420 5.043031 3.236494 3.833725 19 H 4.314727 1.100835 2.129361 3.910388 2.689648 20 H 4.780076 1.099827 2.146828 4.333377 2.873304 21 H 5.481699 2.219228 1.088035 5.990189 4.767387 22 H 3.489039 4.711544 5.977746 1.088221 2.206743 23 H 3.779187 2.578254 3.999607 2.123055 1.099402 24 H 3.833725 3.021662 4.416364 2.136109 1.100212 25 H 3.515514 2.700926 2.722541 4.343020 3.515514 11 12 13 14 15 11 C 0.000000 12 Cl 1.789006 0.000000 13 H 4.275372 4.182735 0.000000 14 H 3.954255 5.634349 6.898399 0.000000 15 H 3.486325 4.978458 4.637144 2.660282 0.000000 16 H 2.946297 4.240516 5.061727 2.460236 1.749708 17 H 3.513864 4.307689 2.532451 4.738689 2.259552 18 H 2.862512 3.026479 2.519519 5.162952 3.301965 19 H 3.486325 4.978458 5.523414 4.012918 3.746219 20 H 2.946297 4.240516 6.096393 4.198232 4.588474 21 H 3.954255 5.634349 7.306140 2.409472 4.012918 22 H 4.275372 4.182735 2.403757 7.306140 5.523414 23 H 3.513864 4.307689 4.093410 5.729089 4.607007 24 H 2.862512 3.026479 4.125255 6.111563 5.247059 25 H 1.084346 2.373874 5.323431 3.472241 3.761658 16 17 18 19 20 16 H 0.000000 17 H 2.873156 0.000000 18 H 2.935795 1.748568 0.000000 19 H 4.588473 4.607007 5.247059 0.000000 20 H 4.802872 5.377773 5.471544 1.749708 0.000000 21 H 4.198231 5.729089 6.111563 2.660283 2.460236 22 H 6.096393 4.093410 4.125255 4.637144 5.061727 23 H 5.377773 4.302722 4.707052 2.259552 2.873155 24 H 5.471544 4.707052 4.438782 3.301965 2.935795 25 H 2.913964 4.285249 3.645470 3.761658 2.913964 21 22 23 24 25 21 H 0.000000 22 H 6.898399 0.000000 23 H 4.738689 2.532451 0.000000 24 H 5.162952 2.519519 1.748568 0.000000 25 H 3.472241 5.323431 4.285249 3.645470 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.011963 1.407467 0.665940 2 6 0 2.795051 -0.039732 0.667738 3 6 0 1.591044 0.307737 1.501725 4 6 0 0.252485 0.203238 0.766668 5 6 0 0.252485 0.203238 -0.766668 6 6 0 -0.912785 0.840676 1.519221 7 6 0 1.591044 0.307736 -1.501725 8 6 0 2.795051 -0.039732 -0.667738 9 6 0 -2.011963 1.407467 -0.665941 10 6 0 -0.912786 0.840675 -1.519221 11 6 0 0.029548 -1.077577 0.000000 12 17 0 -1.536652 -1.942191 0.000000 13 1 0 -2.853780 1.841450 1.201878 14 1 0 3.710361 -0.279857 1.204736 15 1 0 1.706772 1.337551 1.873110 16 1 0 1.561242 -0.324126 2.401436 17 1 0 -0.514127 1.646998 2.151361 18 1 0 -1.337198 0.105759 2.219391 19 1 0 1.706772 1.337551 -1.873110 20 1 0 1.561242 -0.324126 -2.401436 21 1 0 3.710361 -0.279858 -1.204736 22 1 0 -2.853780 1.841449 -1.201879 23 1 0 -0.514127 1.646997 -2.151361 24 1 0 -1.337198 0.105758 -2.219391 25 1 0 0.833281 -1.805465 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010986 0.7234103 0.6812393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17872 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71684 -0.67301 -0.64637 -0.58757 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50360 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46653 -0.44258 -0.43805 -0.42937 -0.39882 Alpha occ. eigenvalues -- -0.39555 -0.38222 -0.37855 -0.37296 -0.36162 Alpha occ. eigenvalues -- -0.35709 -0.33330 -0.30264 -0.30165 -0.27429 Alpha occ. eigenvalues -- -0.25697 -0.24269 -0.23451 Alpha virt. eigenvalues -- 0.01682 0.03642 0.03793 0.08665 0.10190 Alpha virt. eigenvalues -- 0.11266 0.12247 0.12550 0.13617 0.15335 Alpha virt. eigenvalues -- 0.15903 0.16169 0.17234 0.18790 0.19251 Alpha virt. eigenvalues -- 0.19853 0.20434 0.21363 0.21826 0.23839 Alpha virt. eigenvalues -- 0.25656 0.26769 0.27140 0.27909 0.29760 Alpha virt. eigenvalues -- 0.34156 0.39841 0.41071 0.43262 0.45325 Alpha virt. eigenvalues -- 0.46043 0.49320 0.49346 0.50533 0.50572 Alpha virt. eigenvalues -- 0.51486 0.53492 0.55265 0.56840 0.57689 Alpha virt. eigenvalues -- 0.58197 0.59816 0.59980 0.61212 0.63065 Alpha virt. eigenvalues -- 0.64581 0.64726 0.66592 0.67007 0.67403 Alpha virt. eigenvalues -- 0.68870 0.70046 0.70413 0.70680 0.74759 Alpha virt. eigenvalues -- 0.78024 0.79655 0.80312 0.81155 0.83909 Alpha virt. eigenvalues -- 0.84673 0.85323 0.85547 0.86204 0.88152 Alpha virt. eigenvalues -- 0.88179 0.88849 0.90234 0.90515 0.91526 Alpha virt. eigenvalues -- 0.92074 0.93193 0.93563 0.93856 0.94131 Alpha virt. eigenvalues -- 0.96783 0.97856 0.99965 1.02305 1.07058 Alpha virt. eigenvalues -- 1.07967 1.09623 1.11010 1.11419 1.13615 Alpha virt. eigenvalues -- 1.18351 1.19836 1.23397 1.30891 1.31431 Alpha virt. eigenvalues -- 1.34173 1.37701 1.40359 1.43063 1.45347 Alpha virt. eigenvalues -- 1.49707 1.51046 1.57717 1.64699 1.64862 Alpha virt. eigenvalues -- 1.69337 1.72650 1.73181 1.75418 1.75440 Alpha virt. eigenvalues -- 1.77150 1.79609 1.81668 1.83974 1.84085 Alpha virt. eigenvalues -- 1.85659 1.86926 1.87140 1.88997 1.89040 Alpha virt. eigenvalues -- 1.90697 1.91761 1.97842 1.98638 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03952 2.04061 2.10665 2.11343 Alpha virt. eigenvalues -- 2.13939 2.15777 2.15962 2.18627 2.19043 Alpha virt. eigenvalues -- 2.20601 2.22507 2.22958 2.24490 2.26758 Alpha virt. eigenvalues -- 2.28982 2.33584 2.34334 2.35820 2.39697 Alpha virt. eigenvalues -- 2.39837 2.41443 2.43308 2.44409 2.45603 Alpha virt. eigenvalues -- 2.45717 2.47386 2.49248 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55301 2.56620 2.56768 2.59301 2.63023 Alpha virt. eigenvalues -- 2.63671 2.64230 2.66545 2.68657 2.69578 Alpha virt. eigenvalues -- 2.73603 2.77578 2.78283 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82250 2.83866 2.84758 2.90479 2.90520 Alpha virt. eigenvalues -- 2.92801 2.97847 2.98382 3.10491 3.16642 Alpha virt. eigenvalues -- 3.20873 3.26781 3.28379 3.29234 3.30324 Alpha virt. eigenvalues -- 3.32607 3.34197 3.39247 3.42967 3.44747 Alpha virt. eigenvalues -- 3.47129 3.48227 3.61042 3.62411 4.11580 Alpha virt. eigenvalues -- 4.20988 4.26726 4.33447 4.35425 4.40313 Alpha virt. eigenvalues -- 4.50379 4.50675 4.56432 4.70021 4.71042 Alpha virt. eigenvalues -- 4.90133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807932 -0.000113 0.002619 -0.033685 -0.008462 0.368303 2 C -0.000113 4.844461 0.372694 -0.033535 -0.012664 0.003587 3 C 0.002619 0.372694 4.944755 0.376104 -0.031037 -0.031512 4 C -0.033685 -0.033535 0.376104 5.028091 0.343309 0.375594 5 C -0.008462 -0.012664 -0.031037 0.343309 5.028091 -0.031124 6 C 0.368303 0.003587 -0.031512 0.375594 -0.031124 4.957605 7 C 0.000336 -0.046118 -0.025956 -0.031037 0.376104 0.002359 8 C -0.000014 0.691492 -0.046118 -0.012664 -0.033535 0.000490 9 C 0.706338 -0.000014 0.000336 -0.008462 -0.033685 -0.039558 10 C -0.039558 0.000490 0.002359 -0.031124 0.375594 -0.031271 11 C -0.001955 -0.005423 -0.030961 0.176036 0.176036 -0.028565 12 Cl -0.001720 0.000098 0.002103 -0.044420 -0.044420 -0.004232 13 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051159 14 H 0.000001 0.371013 -0.047791 0.003885 0.000050 -0.000125 15 H 0.000151 -0.035257 0.369769 -0.033874 -0.003299 -0.009547 16 H -0.000025 -0.032700 0.366376 -0.035059 0.005311 -0.000766 17 H -0.033906 0.000309 -0.007781 -0.042280 -0.000401 0.372463 18 H -0.033714 -0.000122 -0.000505 -0.029276 0.003928 0.364180 19 H 0.000021 -0.004163 0.001553 -0.003299 -0.033874 0.000135 20 H -0.000009 0.002809 0.000292 0.005311 -0.035059 -0.000116 21 H 0.000000 -0.038207 0.006119 0.000050 0.003885 0.000003 22 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000328 -0.000007 0.000044 -0.000401 -0.042280 0.000879 24 H -0.000352 -0.000010 -0.000145 0.003928 -0.029276 0.000617 25 H -0.000137 0.007273 -0.008238 -0.030063 -0.030063 0.001576 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706338 -0.039558 -0.001955 -0.001720 2 C -0.046118 0.691492 -0.000014 0.000490 -0.005423 0.000098 3 C -0.025956 -0.046118 0.000336 0.002359 -0.030961 0.002103 4 C -0.031037 -0.012664 -0.008462 -0.031124 0.176036 -0.044420 5 C 0.376104 -0.033535 -0.033685 0.375594 0.176036 -0.044420 6 C 0.002359 0.000490 -0.039558 -0.031271 -0.028565 -0.004232 7 C 4.944755 0.372694 0.002619 -0.031512 -0.030961 0.002103 8 C 0.372694 4.844461 -0.000113 0.003587 -0.005423 0.000098 9 C 0.002619 -0.000113 4.807932 0.368303 -0.001955 -0.001720 10 C -0.031512 0.003587 0.368303 4.957605 -0.028565 -0.004232 11 C -0.030961 -0.005423 -0.001955 -0.028565 5.404576 0.237609 12 Cl 0.002103 0.000098 -0.001720 -0.004232 0.237609 16.953265 13 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038207 0.000000 0.000003 0.000165 0.000004 15 H 0.001553 -0.004163 0.000021 0.000135 0.006365 -0.000118 16 H 0.000292 0.002809 -0.000009 -0.000116 -0.009415 0.000344 17 H 0.000044 -0.000007 -0.000328 0.000879 0.005745 0.000152 18 H -0.000145 -0.000010 -0.000352 0.000617 -0.013600 0.006546 19 H 0.369769 -0.035257 0.000151 -0.009547 0.006365 -0.000118 20 H 0.366376 -0.032700 -0.000025 -0.000766 -0.009415 0.000344 21 H -0.047791 0.371013 0.000001 -0.000125 0.000165 0.000004 22 H -0.000106 0.000002 0.369657 -0.051159 -0.000041 0.000061 23 H -0.007781 0.000309 -0.033906 0.372463 0.005745 0.000152 24 H -0.000505 -0.000122 -0.033714 0.364180 -0.013600 0.006546 25 H -0.008238 0.007273 -0.000137 0.001576 0.389083 -0.046158 13 14 15 16 17 18 1 C 0.369657 0.000001 0.000151 -0.000025 -0.033906 -0.033714 2 C 0.000002 0.371013 -0.035257 -0.032700 0.000309 -0.000122 3 C -0.000106 -0.047791 0.369769 0.366376 -0.007781 -0.000505 4 C 0.004259 0.003885 -0.033874 -0.035059 -0.042280 -0.029276 5 C 0.000096 0.000050 -0.003299 0.005311 -0.000401 0.003928 6 C -0.051159 -0.000125 -0.009547 -0.000766 0.372463 0.364180 7 C 0.000000 0.006119 0.001553 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038207 -0.004163 0.002809 -0.000007 -0.000010 9 C -0.036715 0.000000 0.000021 -0.000009 -0.000328 -0.000352 10 C 0.006549 0.000003 0.000135 -0.000116 0.000879 0.000617 11 C -0.000041 0.000165 0.006365 -0.009415 0.005745 -0.013600 12 Cl 0.000061 0.000004 -0.000118 0.000344 0.000152 0.006546 13 H 0.642884 0.000000 -0.000016 0.000004 -0.001256 -0.001275 14 H 0.000000 0.635662 0.001516 -0.004317 -0.000006 0.000004 15 H -0.000016 0.001516 0.626801 -0.042126 0.007772 -0.000261 16 H 0.000004 -0.004317 -0.042126 0.639022 -0.000556 0.001924 17 H -0.001256 -0.000006 0.007772 -0.000556 0.636182 -0.041540 18 H -0.001275 0.000004 -0.000261 0.001924 -0.041540 0.621359 19 H 0.000000 -0.000166 0.000209 -0.000047 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010177 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010688 0.000000 0.000000 0.000000 -0.000163 -0.000144 23 H -0.000163 0.000000 -0.000014 -0.000001 0.000059 -0.000030 24 H -0.000144 0.000000 0.000000 0.000005 -0.000030 0.000119 25 H 0.000004 -0.000201 0.000298 0.001141 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036715 -0.000328 -0.000352 2 C -0.004163 0.002809 -0.038207 0.000000 -0.000007 -0.000010 3 C 0.001553 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003299 0.005311 0.000050 0.000096 -0.000401 0.003928 5 C -0.033874 -0.035059 0.003885 0.004259 -0.042280 -0.029276 6 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 7 C 0.369769 0.366376 -0.047791 -0.000106 -0.007781 -0.000505 8 C -0.035257 -0.032700 0.371013 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033906 -0.033714 10 C -0.009547 -0.000766 -0.000125 -0.051159 0.372463 0.364180 11 C 0.006365 -0.009415 0.000165 -0.000041 0.005745 -0.013600 12 Cl -0.000118 0.000344 0.000004 0.000061 0.000152 0.006546 13 H 0.000000 0.000000 0.000000 -0.010688 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010177 0.000000 0.000000 0.000000 15 H 0.000209 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 17 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 18 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 19 H 0.626801 -0.042126 0.001516 -0.000016 0.007772 -0.000261 20 H -0.042126 0.639022 -0.004317 0.000004 -0.000556 0.001924 21 H 0.001516 -0.004317 0.635662 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642884 -0.001256 -0.001275 23 H 0.007772 -0.000556 -0.000006 -0.001256 0.636182 -0.041540 24 H -0.000261 0.001924 0.000004 -0.001275 -0.041540 0.621359 25 H 0.000298 0.001141 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007273 3 C -0.008238 4 C -0.030063 5 C -0.030063 6 C 0.001576 7 C -0.008238 8 C 0.007273 9 C -0.000137 10 C 0.001576 11 C 0.389083 12 Cl -0.046158 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001141 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001141 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.064666 2 C -0.085894 3 C -0.214974 4 C 0.052514 5 C 0.052514 6 C -0.226366 7 C -0.214974 8 C -0.085894 9 C -0.064666 10 C -0.226366 11 C -0.227973 12 Cl -0.062351 13 H 0.078046 14 H 0.082720 15 H 0.114297 16 H 0.108017 17 H 0.104735 18 H 0.121897 19 H 0.114297 20 H 0.108017 21 H 0.082720 22 H 0.078046 23 H 0.104735 24 H 0.121897 25 H 0.149672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013380 2 C -0.003175 3 C 0.007339 4 C 0.052514 5 C 0.052514 6 C 0.000267 7 C 0.007339 8 C -0.003175 9 C 0.013380 10 C 0.000267 11 C -0.078301 12 Cl -0.062351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6369 Y= 1.4853 Z= 0.0000 Tot= 2.2104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3714 YY= -81.7701 ZZ= -73.6249 XY= -3.7641 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2174 YY= -4.1813 ZZ= 3.9639 XY= -3.7641 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5658 YYY= -4.7470 ZZZ= 0.0000 XYY= 0.0116 XXY= -0.0358 XXZ= 0.0000 XZZ= -0.2478 YZZ= 1.5038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1432 YYYY= -685.2277 ZZZZ= -633.7856 XXXY= -13.9243 XXXZ= 0.0000 YYYX= 10.4146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -353.5692 XXZZ= -328.6851 YYZZ= -212.2990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7723 N-N= 8.087058579305D+02 E-N=-3.698861927192D+03 KE= 8.815270352289D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\07-D ec-2012\0\\# b3lyp/6-31G(d,p) opt freq\\[No Title]\\0,1\C,-0.342169325 5,2.5783025404,-0.2487370588\C,-1.1062514298,-2.3303102839,0.474779165 7\C,-1.703737452,-1.0211867343,0.0330701749\C,-0.682149955,0.038022523 4,-0.3881250262\C,0.7735023383,-0.1209563283,0.0667596208\C,-1.2747312 37,1.4367300418,-0.539722779\C,1.1475485011,-1.3325894431,0.9240841225 \C,0.1615656154,-2.468774733,0.870966184\C,0.9222351871,2.4402107772,0 .1463835651\C,1.6097744644,1.1216992298,0.3616720453\C,0.3771344883,-0 .4286479135,-1.3566816272\Cl,0.9190381757,0.5612592753,-2.7448333047\H ,-0.7571059149,3.5758638226,-0.3788303875\H,-1.7689930554,-3.193160251 8,0.4838991154\H,-2.3085348093,-0.6152336061,0.8584544166\H,-2.4123670 302,-1.1897768126,-0.7909686307\H,-2.1415614812,1.51770799,0.131643856 8\H,-1.6826103119,1.54922125,-1.5553242549\H,1.2478901352,-1.003647815 7,1.9698211457\H,2.1471768361,-1.6877465512,0.6338684482\H,0.518408072 3,-3.4429784214,1.198701392\H,1.5248692407,3.3266382416,0.3342764416\H ,1.9431721964,1.0715944397,1.4081044212\H,2.5312898789,1.0890008473,-0 .2384997206\H,0.3564068723,-1.4710420838,-1.6546613261\\Version=EM64L- G09RevC.01\State=1-A\HF=-887.1533742\RMSD=6.881e-09\RMSF=1.437e-05\Dip ole=-0.2731005,-0.3026705,0.7681528\Quadrupole=2.2378455,1.7676289,-4. 0054744,-0.2029515,2.1985425,0.2372572\PG=C01 [X(C11H13Cl1)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 1 hours 29 minutes 36.4 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 00:55:20 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3421693255,2.5783025404,-0.2487370588 C,0,-1.1062514298,-2.3303102839,0.4747791657 C,0,-1.703737452,-1.0211867343,0.0330701749 C,0,-0.682149955,0.0380225234,-0.3881250262 C,0,0.7735023383,-0.1209563283,0.0667596208 C,0,-1.274731237,1.4367300418,-0.539722779 C,0,1.1475485011,-1.3325894431,0.9240841225 C,0,0.1615656154,-2.468774733,0.870966184 C,0,0.9222351871,2.4402107772,0.1463835651 C,0,1.6097744644,1.1216992298,0.3616720453 C,0,0.3771344883,-0.4286479135,-1.3566816272 Cl,0,0.9190381757,0.5612592753,-2.7448333047 H,0,-0.7571059149,3.5758638226,-0.3788303875 H,0,-1.7689930554,-3.1931602518,0.4838991154 H,0,-2.3085348093,-0.6152336061,0.8584544166 H,0,-2.4123670302,-1.1897768126,-0.7909686307 H,0,-2.1415614812,1.51770799,0.1316438568 H,0,-1.6826103119,1.54922125,-1.5553242549 H,0,1.2478901352,-1.0036478157,1.9698211457 H,0,2.1471768361,-1.6877465512,0.6338684482 H,0,0.5184080723,-3.4429784214,1.198701392 H,0,1.5248692407,3.3266382416,0.3342764416 H,0,1.9431721964,1.0715944397,1.4081044212 H,0,2.5312898789,1.0890008473,-0.2384997206 H,0,0.3564068723,-1.4710420838,-1.6546613261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5025 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3319 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5053 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3355 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5307 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5266 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5307 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.5266 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5093 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.0994 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5053 calculate D2E/DX2 analytically ! ! R19 R(7,19) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(7,20) 1.0998 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.088 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5025 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.0882 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(10,24) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.789 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 124.6042 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 115.8915 calculate D2E/DX2 analytically ! ! A3 A(9,1,13) 119.5043 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 123.6444 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 116.7677 calculate D2E/DX2 analytically ! ! A6 A(8,2,14) 119.5741 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.6859 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 108.5884 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 110.0163 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 108.5304 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 109.2641 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.3261 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.6996 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.7203 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 115.5335 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 119.5353 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 119.4722 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 118.6996 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 119.5353 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7203 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 115.5335 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 119.4722 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 115.8469 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.3694 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 109.341 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 108.234 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 109.2234 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.2998 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 114.6859 calculate D2E/DX2 analytically ! ! A30 A(5,7,19) 108.5304 calculate D2E/DX2 analytically ! ! A31 A(5,7,20) 109.2641 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.5884 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 110.0163 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.3261 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 123.6444 calculate D2E/DX2 analytically ! ! A36 A(2,8,21) 119.5741 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 116.7677 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 124.6042 calculate D2E/DX2 analytically ! ! A39 A(1,9,22) 119.5043 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 115.8915 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 115.8469 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.234 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2234 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.3695 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 109.341 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.2998 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.6458 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3979 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6458 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3979 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9342 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -1.3554 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,17) 120.4616 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,18) -125.2569 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,4) 178.6393 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,17) -59.5436 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,18) 54.7379 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,22) 179.9946 calculate D2E/DX2 analytically ! ! D9 D(13,1,9,10) -179.9946 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 19.8193 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -101.7553 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,16) 143.4541 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -161.5424 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) 76.883 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) -37.9076 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,21) 178.6021 calculate D2E/DX2 analytically ! ! D19 D(14,2,8,7) -178.6021 calculate D2E/DX2 analytically ! ! D20 D(14,2,8,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -18.7714 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -167.4666 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 48.8785 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,5) 102.8349 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) -45.8603 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,11) 170.4848 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) -142.8066 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,6) 68.4982 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -75.1567 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8561 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8561 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 149.6929 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,17) 27.8037 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,18) -86.3446 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 1.2823 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,17) -120.6069 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,18) 125.2449 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -68.2049 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,17) 169.906 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,18) 55.7577 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) 138.1605 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,25) -1.8446 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -3.287 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,25) -143.2922 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 18.7714 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,19) -102.8349 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,20) 142.8066 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 167.4666 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,19) 45.8603 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,20) -68.4981 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -48.8785 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,19) -170.4848 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,20) 75.1567 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -1.2823 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) 120.6069 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,24) -125.2449 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -149.6929 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,23) -27.8037 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,24) 86.3446 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 68.2049 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,23) -169.906 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,24) -55.7577 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -138.1606 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,25) 1.8446 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 3.287 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,25) 143.2922 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -19.8193 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,21) 161.5424 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,2) 101.7553 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -76.883 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,2) -143.4541 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 37.9076 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 1.3554 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,23) -120.4616 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,24) 125.2569 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -178.6393 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 59.5436 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -54.7379 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 -0.342169 2.578303 -0.248737 2 6 0 -1.106251 -2.330310 0.474779 3 6 0 -1.703737 -1.021187 0.033070 4 6 0 -0.682150 0.038023 -0.388125 5 6 0 0.773502 -0.120956 0.066760 6 6 0 -1.274731 1.436730 -0.539723 7 6 0 1.147549 -1.332589 0.924084 8 6 0 0.161566 -2.468775 0.870966 9 6 0 0.922235 2.440211 0.146384 10 6 0 1.609774 1.121699 0.361672 11 6 0 0.377134 -0.428648 -1.356682 12 17 0 0.919038 0.561259 -2.744833 13 1 0 -0.757106 3.575864 -0.378830 14 1 0 -1.768993 -3.193160 0.483899 15 1 0 -2.308535 -0.615234 0.858454 16 1 0 -2.412367 -1.189777 -0.790969 17 1 0 -2.141561 1.517708 0.131644 18 1 0 -1.682610 1.549221 -1.555324 19 1 0 1.247890 -1.003648 1.969821 20 1 0 2.147177 -1.687747 0.633868 21 1 0 0.518408 -3.442978 1.198701 22 1 0 1.524869 3.326638 0.334276 23 1 0 1.943172 1.071594 1.408104 24 1 0 2.531290 1.089001 -0.238500 25 1 0 0.356407 -1.471042 -1.654661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020137 0.000000 3 C 3.858705 1.505291 0.000000 4 C 2.566717 2.556065 1.530677 0.000000 5 C 2.937730 2.929368 2.635957 1.533336 0.000000 6 C 1.502509 3.904893 2.559979 1.526603 2.643760 7 C 4.346245 2.505381 3.003450 2.635956 1.530677 8 C 5.194273 1.335476 2.505381 2.929368 2.556065 9 C 1.331882 5.194273 4.346245 2.937730 2.566717 10 C 2.510852 4.393855 3.959710 2.643760 1.526603 11 C 3.284310 3.028366 2.571486 1.509293 1.509293 12 Cl 3.448131 4.777957 4.135195 2.896835 2.896835 13 H 1.088221 5.977746 4.711544 3.538647 4.025890 14 H 5.990189 1.088035 2.219228 3.518834 4.009579 15 H 3.910389 2.129361 1.100835 2.150775 3.220255 16 H 4.333377 2.146828 1.099827 2.159497 3.468117 17 H 2.123055 3.999607 2.578254 2.142314 3.344701 18 H 2.136109 4.416364 3.021662 2.155689 3.384249 19 H 4.503405 3.088230 3.530357 3.220255 2.150775 20 H 5.017471 3.320089 3.954087 3.468118 2.159497 21 H 6.252319 2.098002 3.487363 4.009579 3.518834 22 H 2.094217 6.240481 5.423855 4.025890 3.538647 23 H 3.199700 4.662943 4.423845 3.344701 2.142314 24 H 3.236494 5.043031 4.739420 3.384249 2.155689 25 H 4.343020 2.722541 2.700926 2.227104 2.227104 6 7 8 9 10 6 C 0.000000 7 C 3.959710 0.000000 8 C 4.393855 1.505291 0.000000 9 C 2.510852 3.858705 5.020137 0.000000 10 C 3.038442 2.559979 3.904893 1.502509 0.000000 11 C 2.622159 2.571486 3.028366 3.284310 2.622159 12 Cl 3.231344 4.135195 4.777957 3.448131 3.231344 13 H 2.206743 5.423855 6.240481 2.094217 3.489039 14 H 4.767387 3.487363 2.098002 6.252319 5.481699 15 H 2.689648 3.530357 3.088230 4.503405 4.314728 16 H 2.873304 3.954086 3.320089 5.017471 4.780076 17 H 1.099402 4.423845 4.662943 3.199700 3.779187 18 H 1.100212 4.739420 5.043031 3.236494 3.833725 19 H 4.314727 1.100835 2.129361 3.910388 2.689648 20 H 4.780076 1.099827 2.146828 4.333377 2.873304 21 H 5.481699 2.219228 1.088035 5.990189 4.767387 22 H 3.489039 4.711544 5.977746 1.088221 2.206743 23 H 3.779187 2.578254 3.999607 2.123055 1.099402 24 H 3.833725 3.021662 4.416364 2.136109 1.100212 25 H 3.515514 2.700926 2.722541 4.343020 3.515514 11 12 13 14 15 11 C 0.000000 12 Cl 1.789006 0.000000 13 H 4.275372 4.182735 0.000000 14 H 3.954255 5.634349 6.898399 0.000000 15 H 3.486325 4.978458 4.637144 2.660282 0.000000 16 H 2.946297 4.240516 5.061727 2.460236 1.749708 17 H 3.513864 4.307689 2.532451 4.738689 2.259552 18 H 2.862512 3.026479 2.519519 5.162952 3.301965 19 H 3.486325 4.978458 5.523414 4.012918 3.746219 20 H 2.946297 4.240516 6.096393 4.198232 4.588474 21 H 3.954255 5.634349 7.306140 2.409472 4.012918 22 H 4.275372 4.182735 2.403757 7.306140 5.523414 23 H 3.513864 4.307689 4.093410 5.729089 4.607007 24 H 2.862512 3.026479 4.125255 6.111563 5.247059 25 H 1.084346 2.373874 5.323431 3.472241 3.761658 16 17 18 19 20 16 H 0.000000 17 H 2.873156 0.000000 18 H 2.935795 1.748568 0.000000 19 H 4.588473 4.607007 5.247059 0.000000 20 H 4.802872 5.377773 5.471544 1.749708 0.000000 21 H 4.198231 5.729089 6.111563 2.660283 2.460236 22 H 6.096393 4.093410 4.125255 4.637144 5.061727 23 H 5.377773 4.302722 4.707052 2.259552 2.873155 24 H 5.471544 4.707052 4.438782 3.301965 2.935795 25 H 2.913964 4.285249 3.645470 3.761658 2.913964 21 22 23 24 25 21 H 0.000000 22 H 6.898399 0.000000 23 H 4.738689 2.532451 0.000000 24 H 5.162952 2.519519 1.748568 0.000000 25 H 3.472241 5.323431 4.285249 3.645470 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.011963 1.407467 0.665940 2 6 0 2.795051 -0.039732 0.667738 3 6 0 1.591044 0.307737 1.501725 4 6 0 0.252485 0.203238 0.766668 5 6 0 0.252485 0.203238 -0.766668 6 6 0 -0.912785 0.840676 1.519221 7 6 0 1.591044 0.307736 -1.501725 8 6 0 2.795051 -0.039732 -0.667738 9 6 0 -2.011963 1.407467 -0.665941 10 6 0 -0.912786 0.840675 -1.519221 11 6 0 0.029548 -1.077577 0.000000 12 17 0 -1.536652 -1.942191 0.000000 13 1 0 -2.853780 1.841450 1.201878 14 1 0 3.710361 -0.279857 1.204736 15 1 0 1.706772 1.337551 1.873110 16 1 0 1.561242 -0.324126 2.401436 17 1 0 -0.514127 1.646998 2.151361 18 1 0 -1.337198 0.105759 2.219391 19 1 0 1.706772 1.337551 -1.873110 20 1 0 1.561242 -0.324126 -2.401436 21 1 0 3.710361 -0.279858 -1.204736 22 1 0 -2.853780 1.841449 -1.201879 23 1 0 -0.514127 1.646997 -2.151361 24 1 0 -1.337198 0.105758 -2.219391 25 1 0 0.833281 -1.805465 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010986 0.7234103 0.6812393 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 808.7058579305 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374206 A.U. after 1 cycles Convg = 0.3116D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=485225700. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 1.24D-14 1.28D-09 XBig12= 1.30D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.24D-14 1.28D-09 XBig12= 2.11D+01 8.42D-01. 75 vectors produced by pass 2 Test12= 1.24D-14 1.28D-09 XBig12= 1.54D-01 7.79D-02. 75 vectors produced by pass 3 Test12= 1.24D-14 1.28D-09 XBig12= 4.60D-04 2.74D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.28D-09 XBig12= 5.87D-07 8.92D-05. 43 vectors produced by pass 5 Test12= 1.24D-14 1.28D-09 XBig12= 4.39D-10 2.44D-06. 7 vectors produced by pass 6 Test12= 1.24D-14 1.28D-09 XBig12= 4.22D-13 6.80D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.44D-16 2.70D-09. Inverted reduced A of dimension 428 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17872 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71684 -0.67301 -0.64637 -0.58757 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50360 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46653 -0.44258 -0.43805 -0.42937 -0.39882 Alpha occ. eigenvalues -- -0.39555 -0.38222 -0.37855 -0.37296 -0.36162 Alpha occ. eigenvalues -- -0.35709 -0.33330 -0.30264 -0.30165 -0.27429 Alpha occ. eigenvalues -- -0.25697 -0.24269 -0.23451 Alpha virt. eigenvalues -- 0.01682 0.03642 0.03793 0.08665 0.10190 Alpha virt. eigenvalues -- 0.11266 0.12247 0.12550 0.13617 0.15335 Alpha virt. eigenvalues -- 0.15903 0.16169 0.17234 0.18790 0.19251 Alpha virt. eigenvalues -- 0.19853 0.20434 0.21363 0.21826 0.23839 Alpha virt. eigenvalues -- 0.25656 0.26769 0.27140 0.27909 0.29760 Alpha virt. eigenvalues -- 0.34156 0.39841 0.41071 0.43262 0.45325 Alpha virt. eigenvalues -- 0.46043 0.49320 0.49346 0.50533 0.50572 Alpha virt. eigenvalues -- 0.51486 0.53492 0.55265 0.56840 0.57689 Alpha virt. eigenvalues -- 0.58197 0.59816 0.59980 0.61212 0.63065 Alpha virt. eigenvalues -- 0.64581 0.64726 0.66592 0.67007 0.67403 Alpha virt. eigenvalues -- 0.68870 0.70046 0.70413 0.70680 0.74759 Alpha virt. eigenvalues -- 0.78024 0.79655 0.80312 0.81155 0.83909 Alpha virt. eigenvalues -- 0.84673 0.85323 0.85547 0.86204 0.88152 Alpha virt. eigenvalues -- 0.88179 0.88849 0.90234 0.90515 0.91526 Alpha virt. eigenvalues -- 0.92074 0.93193 0.93563 0.93856 0.94131 Alpha virt. eigenvalues -- 0.96783 0.97856 0.99965 1.02305 1.07058 Alpha virt. eigenvalues -- 1.07967 1.09623 1.11010 1.11419 1.13615 Alpha virt. eigenvalues -- 1.18351 1.19836 1.23397 1.30891 1.31431 Alpha virt. eigenvalues -- 1.34173 1.37701 1.40359 1.43063 1.45347 Alpha virt. eigenvalues -- 1.49707 1.51046 1.57717 1.64699 1.64862 Alpha virt. eigenvalues -- 1.69337 1.72650 1.73181 1.75418 1.75440 Alpha virt. eigenvalues -- 1.77150 1.79609 1.81668 1.83974 1.84085 Alpha virt. eigenvalues -- 1.85659 1.86926 1.87140 1.88997 1.89040 Alpha virt. eigenvalues -- 1.90697 1.91761 1.97842 1.98638 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03952 2.04061 2.10665 2.11343 Alpha virt. eigenvalues -- 2.13939 2.15777 2.15962 2.18627 2.19043 Alpha virt. eigenvalues -- 2.20601 2.22507 2.22958 2.24490 2.26758 Alpha virt. eigenvalues -- 2.28982 2.33584 2.34334 2.35820 2.39697 Alpha virt. eigenvalues -- 2.39837 2.41443 2.43308 2.44409 2.45603 Alpha virt. eigenvalues -- 2.45717 2.47386 2.49248 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55301 2.56620 2.56768 2.59301 2.63023 Alpha virt. eigenvalues -- 2.63671 2.64230 2.66545 2.68657 2.69578 Alpha virt. eigenvalues -- 2.73603 2.77578 2.78283 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82250 2.83866 2.84758 2.90479 2.90520 Alpha virt. eigenvalues -- 2.92801 2.97847 2.98382 3.10491 3.16642 Alpha virt. eigenvalues -- 3.20873 3.26781 3.28379 3.29234 3.30324 Alpha virt. eigenvalues -- 3.32607 3.34197 3.39247 3.42967 3.44747 Alpha virt. eigenvalues -- 3.47129 3.48227 3.61042 3.62411 4.11580 Alpha virt. eigenvalues -- 4.20988 4.26726 4.33447 4.35425 4.40313 Alpha virt. eigenvalues -- 4.50379 4.50675 4.56432 4.70021 4.71042 Alpha virt. eigenvalues -- 4.90133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807932 -0.000113 0.002619 -0.033685 -0.008462 0.368303 2 C -0.000113 4.844461 0.372694 -0.033535 -0.012664 0.003587 3 C 0.002619 0.372694 4.944755 0.376104 -0.031037 -0.031512 4 C -0.033685 -0.033535 0.376104 5.028091 0.343309 0.375594 5 C -0.008462 -0.012664 -0.031037 0.343309 5.028091 -0.031124 6 C 0.368303 0.003587 -0.031512 0.375594 -0.031124 4.957605 7 C 0.000336 -0.046118 -0.025956 -0.031037 0.376104 0.002359 8 C -0.000014 0.691492 -0.046118 -0.012664 -0.033535 0.000490 9 C 0.706338 -0.000014 0.000336 -0.008462 -0.033685 -0.039558 10 C -0.039558 0.000490 0.002359 -0.031124 0.375594 -0.031271 11 C -0.001955 -0.005423 -0.030961 0.176036 0.176036 -0.028565 12 Cl -0.001720 0.000098 0.002103 -0.044420 -0.044420 -0.004232 13 H 0.369657 0.000002 -0.000106 0.004259 0.000096 -0.051159 14 H 0.000001 0.371013 -0.047791 0.003885 0.000050 -0.000125 15 H 0.000151 -0.035257 0.369769 -0.033874 -0.003299 -0.009547 16 H -0.000025 -0.032700 0.366376 -0.035059 0.005311 -0.000766 17 H -0.033906 0.000309 -0.007781 -0.042280 -0.000401 0.372463 18 H -0.033714 -0.000122 -0.000505 -0.029276 0.003928 0.364180 19 H 0.000021 -0.004163 0.001553 -0.003299 -0.033874 0.000135 20 H -0.000009 0.002809 0.000292 0.005311 -0.035059 -0.000116 21 H 0.000000 -0.038207 0.006119 0.000050 0.003885 0.000003 22 H -0.036715 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000328 -0.000007 0.000044 -0.000401 -0.042280 0.000879 24 H -0.000352 -0.000010 -0.000145 0.003928 -0.029276 0.000617 25 H -0.000137 0.007273 -0.008238 -0.030063 -0.030063 0.001576 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706338 -0.039558 -0.001955 -0.001720 2 C -0.046118 0.691492 -0.000014 0.000490 -0.005423 0.000098 3 C -0.025956 -0.046118 0.000336 0.002359 -0.030961 0.002103 4 C -0.031037 -0.012664 -0.008462 -0.031124 0.176036 -0.044420 5 C 0.376104 -0.033535 -0.033685 0.375594 0.176036 -0.044420 6 C 0.002359 0.000490 -0.039558 -0.031271 -0.028565 -0.004232 7 C 4.944755 0.372694 0.002619 -0.031512 -0.030961 0.002103 8 C 0.372694 4.844461 -0.000113 0.003587 -0.005423 0.000098 9 C 0.002619 -0.000113 4.807932 0.368303 -0.001955 -0.001720 10 C -0.031512 0.003587 0.368303 4.957605 -0.028565 -0.004232 11 C -0.030961 -0.005423 -0.001955 -0.028565 5.404578 0.237609 12 Cl 0.002103 0.000098 -0.001720 -0.004232 0.237609 16.953264 13 H 0.000000 0.000000 -0.036715 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038207 0.000000 0.000003 0.000165 0.000004 15 H 0.001553 -0.004163 0.000021 0.000135 0.006365 -0.000118 16 H 0.000292 0.002809 -0.000009 -0.000116 -0.009415 0.000344 17 H 0.000044 -0.000007 -0.000328 0.000879 0.005745 0.000152 18 H -0.000145 -0.000010 -0.000352 0.000617 -0.013600 0.006546 19 H 0.369769 -0.035257 0.000151 -0.009547 0.006365 -0.000118 20 H 0.366376 -0.032700 -0.000025 -0.000766 -0.009415 0.000344 21 H -0.047791 0.371013 0.000001 -0.000125 0.000165 0.000004 22 H -0.000106 0.000002 0.369657 -0.051159 -0.000041 0.000061 23 H -0.007781 0.000309 -0.033906 0.372463 0.005745 0.000152 24 H -0.000505 -0.000122 -0.033714 0.364180 -0.013600 0.006546 25 H -0.008238 0.007273 -0.000137 0.001576 0.389083 -0.046158 13 14 15 16 17 18 1 C 0.369657 0.000001 0.000151 -0.000025 -0.033906 -0.033714 2 C 0.000002 0.371013 -0.035257 -0.032700 0.000309 -0.000122 3 C -0.000106 -0.047791 0.369769 0.366376 -0.007781 -0.000505 4 C 0.004259 0.003885 -0.033874 -0.035059 -0.042280 -0.029276 5 C 0.000096 0.000050 -0.003299 0.005311 -0.000401 0.003928 6 C -0.051159 -0.000125 -0.009547 -0.000766 0.372463 0.364180 7 C 0.000000 0.006119 0.001553 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038207 -0.004163 0.002809 -0.000007 -0.000010 9 C -0.036715 0.000000 0.000021 -0.000009 -0.000328 -0.000352 10 C 0.006549 0.000003 0.000135 -0.000116 0.000879 0.000617 11 C -0.000041 0.000165 0.006365 -0.009415 0.005745 -0.013600 12 Cl 0.000061 0.000004 -0.000118 0.000344 0.000152 0.006546 13 H 0.642884 0.000000 -0.000016 0.000004 -0.001256 -0.001275 14 H 0.000000 0.635662 0.001516 -0.004317 -0.000006 0.000004 15 H -0.000016 0.001516 0.626801 -0.042126 0.007772 -0.000261 16 H 0.000004 -0.004317 -0.042126 0.639022 -0.000556 0.001924 17 H -0.001256 -0.000006 0.007772 -0.000556 0.636182 -0.041540 18 H -0.001275 0.000004 -0.000261 0.001924 -0.041540 0.621359 19 H 0.000000 -0.000166 0.000209 -0.000047 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010177 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010688 0.000000 0.000000 0.000000 -0.000163 -0.000144 23 H -0.000163 0.000000 -0.000014 -0.000001 0.000059 -0.000030 24 H -0.000144 0.000000 0.000000 0.000005 -0.000030 0.000119 25 H 0.000004 -0.000201 0.000298 0.001141 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036715 -0.000328 -0.000352 2 C -0.004163 0.002809 -0.038207 0.000000 -0.000007 -0.000010 3 C 0.001553 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003299 0.005311 0.000050 0.000096 -0.000401 0.003928 5 C -0.033874 -0.035059 0.003885 0.004259 -0.042280 -0.029276 6 C 0.000135 -0.000116 0.000003 0.006549 0.000879 0.000617 7 C 0.369769 0.366376 -0.047791 -0.000106 -0.007781 -0.000505 8 C -0.035257 -0.032700 0.371013 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369657 -0.033906 -0.033714 10 C -0.009547 -0.000766 -0.000125 -0.051159 0.372463 0.364180 11 C 0.006365 -0.009415 0.000165 -0.000041 0.005745 -0.013600 12 Cl -0.000118 0.000344 0.000004 0.000061 0.000152 0.006546 13 H 0.000000 0.000000 0.000000 -0.010688 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010177 0.000000 0.000000 0.000000 15 H 0.000209 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000047 0.000042 -0.000153 0.000000 -0.000001 0.000005 17 H -0.000014 -0.000001 0.000000 -0.000163 0.000059 -0.000030 18 H 0.000000 0.000005 0.000000 -0.000144 -0.000030 0.000119 19 H 0.626801 -0.042126 0.001516 -0.000016 0.007772 -0.000261 20 H -0.042126 0.639022 -0.004317 0.000004 -0.000556 0.001924 21 H 0.001516 -0.004317 0.635662 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642884 -0.001256 -0.001275 23 H 0.007772 -0.000556 -0.000006 -0.001256 0.636182 -0.041540 24 H -0.000261 0.001924 0.000004 -0.001275 -0.041540 0.621359 25 H 0.000298 0.001141 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007273 3 C -0.008238 4 C -0.030063 5 C -0.030063 6 C 0.001576 7 C -0.008238 8 C 0.007273 9 C -0.000137 10 C 0.001576 11 C 0.389083 12 Cl -0.046158 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001141 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001141 21 H -0.000201 22 H 0.000004 23 H -0.000072 24 H 0.000393 25 H 0.563452 Mulliken atomic charges: 1 1 C -0.064666 2 C -0.085894 3 C -0.214974 4 C 0.052515 5 C 0.052515 6 C -0.226366 7 C -0.214974 8 C -0.085894 9 C -0.064666 10 C -0.226366 11 C -0.227974 12 Cl -0.062350 13 H 0.078046 14 H 0.082719 15 H 0.114297 16 H 0.108017 17 H 0.104735 18 H 0.121898 19 H 0.114297 20 H 0.108017 21 H 0.082719 22 H 0.078046 23 H 0.104735 24 H 0.121898 25 H 0.149672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013380 2 C -0.003175 3 C 0.007340 4 C 0.052515 5 C 0.052515 6 C 0.000266 7 C 0.007340 8 C -0.003175 9 C 0.013380 10 C 0.000266 11 C -0.078302 12 Cl -0.062350 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010988 2 C 0.000224 3 C 0.118906 4 C -0.012575 5 C -0.012575 6 C 0.108738 7 C 0.118906 8 C 0.000224 9 C 0.010988 10 C 0.108739 11 C 0.274253 12 Cl -0.334644 13 H -0.011534 14 H -0.010192 15 H -0.047331 16 H -0.049891 17 H -0.035537 18 H -0.036400 19 H -0.047331 20 H -0.049891 21 H -0.010192 22 H -0.011534 23 H -0.035537 24 H -0.036400 25 H -0.010402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000546 2 C -0.009968 3 C 0.021684 4 C -0.012575 5 C -0.012575 6 C 0.036801 7 C 0.021684 8 C -0.009968 9 C -0.000546 10 C 0.036801 11 C 0.263851 12 Cl -0.334644 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2041.7882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6369 Y= 1.4853 Z= 0.0000 Tot= 2.2104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3714 YY= -81.7701 ZZ= -73.6249 XY= -3.7641 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2174 YY= -4.1813 ZZ= 3.9639 XY= -3.7641 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5658 YYY= -4.7470 ZZZ= 0.0000 XYY= 0.0116 XXY= -0.0358 XXZ= 0.0000 XZZ= -0.2478 YZZ= 1.5038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1432 YYYY= -685.2276 ZZZZ= -633.7856 XXXY= -13.9243 XXXZ= 0.0000 YYYX= 10.4146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -353.5692 XXZZ= -328.6851 YYZZ= -212.2990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7723 N-N= 8.087058579305D+02 E-N=-3.698861928685D+03 KE= 8.815270347841D+02 Exact polarizability: 121.931 -1.766 92.019 0.000 0.000 124.149 Approx polarizability: 160.030 3.672 138.595 0.000 0.000 209.646 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 --- -5.6568 -0.0025 -0.0021 0.0018 7.5243 10.6533 Low frequencies --- 90.1579 125.6143 158.1166 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 90.1362 125.6067 158.1122 Red. masses -- 2.6008 2.6585 3.1814 Frc consts -- 0.0124 0.0247 0.0469 IR Inten -- 0.2028 0.3016 0.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.19 0.00 0.02 -0.03 0.00 0.04 0.10 0.02 2 6 -0.02 0.06 0.00 0.06 0.18 0.00 0.01 -0.04 0.00 3 6 -0.03 0.01 0.00 0.00 -0.12 0.04 0.02 -0.06 0.03 4 6 -0.03 -0.05 0.00 0.02 -0.05 0.00 0.00 0.03 0.05 5 6 -0.03 -0.05 0.00 0.02 -0.05 0.00 0.00 -0.03 0.05 6 6 -0.05 -0.09 0.01 0.03 -0.02 0.00 0.09 0.20 0.03 7 6 -0.03 0.01 0.00 0.00 -0.12 -0.04 -0.02 0.06 0.03 8 6 -0.02 0.06 0.00 0.06 0.18 0.00 -0.01 0.04 0.00 9 6 0.10 0.19 0.00 0.02 -0.03 0.00 -0.04 -0.10 0.02 10 6 -0.05 -0.09 -0.01 0.03 -0.02 0.00 -0.09 -0.20 0.03 11 6 0.02 -0.05 0.00 -0.03 -0.04 0.00 0.00 0.00 0.09 12 17 0.02 -0.07 0.00 -0.09 0.05 0.00 0.00 0.00 -0.13 13 1 0.20 0.38 0.00 0.02 -0.04 0.00 0.08 0.18 0.01 14 1 -0.01 0.10 0.00 0.12 0.41 -0.01 0.01 -0.07 -0.02 15 1 -0.08 0.02 -0.01 -0.07 -0.20 0.28 0.07 -0.09 0.10 16 1 0.00 0.01 0.00 0.04 -0.32 -0.10 0.01 -0.12 -0.01 17 1 -0.05 -0.26 0.21 0.04 -0.01 -0.03 0.18 0.30 -0.15 18 1 -0.21 -0.19 -0.19 0.03 0.00 0.02 0.11 0.35 0.20 19 1 -0.08 0.02 0.01 -0.07 -0.20 -0.28 -0.07 0.09 0.10 20 1 0.00 0.01 0.00 0.04 -0.32 0.10 -0.01 0.12 -0.01 21 1 -0.01 0.10 0.00 0.12 0.41 0.01 -0.01 0.07 -0.02 22 1 0.20 0.38 0.00 0.02 -0.04 0.00 -0.08 -0.18 0.01 23 1 -0.05 -0.26 -0.21 0.04 -0.01 0.03 -0.18 -0.30 -0.15 24 1 -0.21 -0.19 0.19 0.03 0.00 -0.02 -0.11 -0.35 0.20 25 1 0.03 -0.04 0.00 -0.07 -0.08 0.00 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 167.7404 173.8025 263.8608 Red. masses -- 3.3591 3.7422 3.3285 Frc consts -- 0.0557 0.0666 0.1365 IR Inten -- 0.0686 1.0352 2.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.02 0.10 0.00 -0.05 0.00 0.00 2 6 0.01 0.11 0.01 -0.03 0.01 0.00 -0.06 -0.06 0.00 3 6 0.02 0.22 -0.02 -0.04 -0.11 0.04 -0.03 -0.12 0.07 4 6 0.01 0.03 0.04 -0.03 0.04 0.00 0.00 0.08 0.01 5 6 -0.01 -0.03 0.04 -0.03 0.04 0.00 0.00 0.08 -0.01 6 6 0.00 -0.01 0.06 0.03 0.18 -0.01 -0.08 -0.05 0.01 7 6 -0.02 -0.22 -0.02 -0.04 -0.11 -0.04 -0.03 -0.12 -0.07 8 6 -0.01 -0.11 0.01 -0.03 0.01 0.00 -0.06 -0.06 0.00 9 6 0.00 0.00 0.08 -0.02 0.10 0.00 -0.05 0.00 0.00 10 6 0.00 0.01 0.06 0.03 0.18 0.01 -0.08 -0.05 -0.01 11 6 0.00 0.00 0.06 -0.05 0.05 0.00 0.07 0.10 0.00 12 17 0.00 0.00 -0.14 0.07 -0.18 0.00 0.14 0.12 0.00 13 1 -0.01 -0.01 0.08 -0.04 0.05 0.01 -0.04 0.02 0.00 14 1 0.03 0.20 0.03 0.00 0.08 -0.01 -0.04 -0.05 -0.03 15 1 -0.03 0.31 -0.25 0.00 -0.18 0.23 0.06 -0.22 0.32 16 1 0.09 0.41 0.11 -0.06 -0.27 -0.08 -0.10 -0.34 -0.08 17 1 -0.02 -0.03 0.10 0.11 0.27 -0.17 -0.16 -0.13 0.15 18 1 0.01 -0.05 0.03 0.07 0.30 0.14 -0.10 -0.17 -0.13 19 1 0.03 -0.31 -0.25 0.00 -0.18 -0.23 0.06 -0.22 -0.32 20 1 -0.09 -0.41 0.11 -0.06 -0.27 0.08 -0.10 -0.34 0.08 21 1 -0.03 -0.20 0.03 0.00 0.08 0.01 -0.04 -0.05 0.03 22 1 0.01 0.01 0.08 -0.04 0.05 -0.01 -0.04 0.02 0.00 23 1 0.02 0.03 0.10 0.11 0.27 0.17 -0.16 -0.13 -0.15 24 1 -0.01 0.05 0.03 0.07 0.30 -0.14 -0.10 -0.17 0.13 25 1 0.00 0.00 0.06 0.01 0.12 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 318.5770 373.2237 395.7611 Red. masses -- 3.5861 2.1229 2.3907 Frc consts -- 0.2144 0.1742 0.2206 IR Inten -- 0.0951 0.0259 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.11 0.10 0.20 0.01 0.04 0.01 -0.02 2 6 -0.03 0.00 0.15 -0.01 -0.02 0.00 0.08 0.21 0.02 3 6 -0.10 0.03 -0.02 -0.01 0.00 -0.01 0.04 -0.02 0.05 4 6 0.02 -0.01 -0.16 -0.01 0.00 0.00 0.04 -0.01 0.00 5 6 -0.02 0.01 -0.16 0.01 0.00 0.00 -0.04 0.01 0.00 6 6 0.14 0.01 -0.04 -0.02 -0.02 0.01 0.03 -0.01 -0.03 7 6 0.10 -0.03 -0.02 0.01 0.00 -0.01 -0.04 0.02 0.05 8 6 0.03 0.00 0.15 0.01 0.02 0.00 -0.08 -0.21 0.02 9 6 -0.06 -0.01 0.11 -0.10 -0.20 0.01 -0.04 -0.01 -0.02 10 6 -0.14 -0.01 -0.04 0.02 0.02 0.01 -0.03 0.01 -0.03 11 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.04 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.03 0.19 0.16 0.33 0.00 0.06 0.02 0.01 14 1 -0.07 0.01 0.22 -0.02 -0.03 0.00 0.13 0.36 -0.01 15 1 -0.15 0.06 -0.07 0.00 0.01 -0.03 -0.09 -0.13 0.37 16 1 -0.24 0.10 0.02 -0.02 0.02 0.00 0.09 -0.30 -0.13 17 1 0.26 0.02 -0.13 -0.02 -0.26 0.30 0.03 -0.03 -0.01 18 1 0.24 0.05 0.06 -0.23 -0.17 -0.27 0.00 -0.01 -0.04 19 1 0.15 -0.06 -0.07 0.00 -0.01 -0.03 0.09 0.13 0.37 20 1 0.24 -0.10 0.02 0.02 -0.02 0.00 -0.09 0.30 -0.13 21 1 0.07 -0.01 0.22 0.02 0.03 0.00 -0.13 -0.36 -0.01 22 1 -0.12 -0.03 0.19 -0.16 -0.33 0.00 -0.06 -0.02 0.01 23 1 -0.26 -0.02 -0.13 0.02 0.26 0.30 -0.03 0.03 -0.01 24 1 -0.24 -0.05 0.06 0.23 0.17 -0.27 0.00 0.01 -0.04 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.11 10 11 12 A A A Frequencies -- 413.7966 442.8807 451.9723 Red. masses -- 3.8270 5.4001 3.7195 Frc consts -- 0.3861 0.6241 0.4477 IR Inten -- 0.5860 0.2124 0.2369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 0.23 -0.13 0.01 0.09 -0.02 -0.11 2 6 0.18 -0.03 0.00 -0.16 0.02 0.00 0.09 -0.09 0.07 3 6 0.13 -0.01 -0.03 -0.05 0.05 0.08 0.16 0.03 0.10 4 6 0.03 0.14 0.00 0.02 0.15 0.02 0.11 -0.10 0.08 5 6 0.03 0.14 0.00 0.02 0.15 -0.02 -0.11 0.10 0.08 6 6 -0.09 -0.02 0.02 0.10 -0.04 0.15 0.08 -0.05 -0.06 7 6 0.13 -0.01 0.03 -0.05 0.05 -0.08 -0.16 -0.03 0.10 8 6 0.18 -0.03 0.00 -0.16 0.02 0.00 -0.09 0.09 0.07 9 6 -0.08 0.02 0.00 0.23 -0.13 -0.01 -0.09 0.02 -0.11 10 6 -0.09 -0.02 -0.02 0.10 -0.04 -0.15 -0.08 0.05 -0.06 11 6 -0.07 0.14 0.00 -0.08 0.18 0.00 0.00 0.00 -0.08 12 17 -0.09 -0.09 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.01 13 1 -0.11 -0.03 0.01 0.13 -0.17 -0.12 0.15 -0.03 -0.02 14 1 0.16 -0.04 0.04 -0.15 -0.09 -0.07 0.15 -0.16 -0.06 15 1 0.20 -0.06 0.08 0.00 0.00 0.20 0.15 0.13 -0.17 16 1 0.09 -0.10 -0.09 -0.11 -0.05 0.01 0.15 0.25 0.25 17 1 -0.24 -0.13 0.26 -0.02 -0.09 0.30 0.06 -0.01 -0.10 18 1 -0.12 -0.23 -0.22 0.10 -0.19 -0.01 -0.01 0.04 -0.03 19 1 0.20 -0.06 -0.08 0.00 0.00 -0.20 -0.15 -0.13 -0.17 20 1 0.09 -0.10 0.09 -0.11 -0.05 -0.01 -0.15 -0.25 0.25 21 1 0.16 -0.04 -0.04 -0.15 -0.09 0.07 -0.15 0.16 -0.06 22 1 -0.11 -0.03 -0.01 0.13 -0.17 0.12 -0.15 0.03 -0.02 23 1 -0.24 -0.13 -0.26 -0.02 -0.09 -0.30 -0.06 0.01 -0.10 24 1 -0.12 -0.23 0.22 0.10 -0.19 0.01 0.01 -0.04 -0.03 25 1 -0.09 0.12 0.00 -0.09 0.17 0.00 0.00 0.00 -0.38 13 14 15 A A A Frequencies -- 532.9803 548.8217 643.4829 Red. masses -- 3.1771 4.7131 2.7237 Frc consts -- 0.5317 0.8364 0.6645 IR Inten -- 0.1049 3.3633 1.3528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.08 0.04 -0.01 -0.02 -0.02 0.01 2 6 -0.04 0.06 -0.05 -0.12 0.03 0.01 0.03 0.01 0.01 3 6 -0.06 -0.02 -0.02 0.05 0.07 0.22 0.08 0.02 0.14 4 6 -0.08 -0.18 0.10 0.17 0.00 -0.01 -0.03 -0.07 0.12 5 6 0.08 0.18 0.10 0.17 0.00 0.01 -0.03 -0.07 -0.12 6 6 -0.06 0.03 0.06 0.04 -0.01 -0.20 -0.08 0.00 0.15 7 6 0.06 0.02 -0.02 0.05 0.07 -0.22 0.08 0.02 -0.14 8 6 0.04 -0.06 -0.05 -0.12 0.03 -0.01 0.03 0.01 -0.01 9 6 0.02 -0.05 -0.01 -0.08 0.04 0.01 -0.02 -0.02 -0.01 10 6 0.06 -0.03 0.06 0.04 -0.01 0.20 -0.08 0.00 -0.15 11 6 0.00 0.00 -0.21 0.13 -0.04 0.00 0.02 0.01 0.00 12 17 0.00 0.00 0.03 -0.08 -0.04 0.00 0.00 0.00 0.00 13 1 -0.03 0.11 -0.07 -0.02 0.00 0.13 0.09 0.32 -0.07 14 1 -0.06 0.11 0.00 -0.11 -0.29 -0.14 0.01 -0.23 -0.07 15 1 -0.18 0.06 -0.18 0.03 0.05 0.28 0.03 0.04 0.10 16 1 0.15 0.11 0.08 0.07 -0.02 0.15 0.21 0.03 0.15 17 1 0.11 0.11 -0.14 -0.02 -0.05 -0.11 -0.05 0.15 -0.05 18 1 -0.12 0.25 0.25 0.06 -0.08 -0.25 -0.07 0.17 0.33 19 1 0.18 -0.06 -0.18 0.03 0.05 -0.28 0.03 0.04 -0.10 20 1 -0.15 -0.11 0.08 0.07 -0.02 -0.15 0.21 0.03 -0.15 21 1 0.06 -0.11 0.00 -0.11 -0.29 0.14 0.01 -0.23 0.07 22 1 0.03 -0.11 -0.07 -0.02 0.00 -0.13 0.09 0.32 0.07 23 1 -0.11 -0.11 -0.14 -0.02 -0.05 0.11 -0.05 0.15 0.05 24 1 0.12 -0.25 0.25 0.06 -0.08 0.25 -0.07 0.17 -0.33 25 1 0.00 0.00 -0.39 0.06 -0.12 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 671.4956 674.8288 689.4552 Red. masses -- 1.3210 4.6872 1.2329 Frc consts -- 0.3509 1.2576 0.3453 IR Inten -- 6.7955 2.6496 53.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.19 -0.08 -0.08 0.02 0.03 0.00 2 6 -0.02 -0.02 0.00 -0.13 0.04 -0.06 0.03 0.05 0.00 3 6 0.02 -0.02 0.06 -0.12 -0.03 -0.03 0.00 0.02 -0.03 4 6 0.01 -0.04 0.04 -0.03 -0.10 0.09 -0.02 -0.02 -0.01 5 6 0.01 -0.04 -0.04 0.03 0.10 0.09 -0.02 -0.02 0.01 6 6 0.00 0.04 0.03 0.12 -0.10 -0.05 0.00 0.02 0.02 7 6 0.02 -0.02 -0.06 0.12 0.03 -0.03 0.00 0.02 0.03 8 6 -0.02 -0.02 0.00 0.13 -0.04 -0.06 0.03 0.05 0.00 9 6 0.01 0.05 0.00 -0.19 0.08 -0.08 0.02 0.03 0.00 10 6 0.00 0.04 -0.03 -0.12 0.10 -0.05 0.00 0.02 -0.02 11 6 -0.01 -0.01 0.00 0.00 0.00 0.26 0.01 -0.05 0.00 12 17 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 -0.26 -0.46 -0.02 0.30 -0.11 0.14 -0.15 -0.28 -0.02 14 1 0.07 0.24 -0.04 -0.21 0.08 0.09 -0.13 -0.51 0.02 15 1 0.04 0.04 -0.12 -0.19 0.00 -0.09 -0.11 -0.04 0.17 16 1 0.06 0.13 0.16 0.02 0.00 -0.01 0.03 -0.15 -0.15 17 1 0.01 -0.09 0.19 0.11 -0.05 -0.10 0.04 -0.05 0.08 18 1 -0.16 -0.01 -0.11 0.02 0.00 -0.01 -0.08 0.01 -0.04 19 1 0.04 0.04 0.12 0.19 0.00 -0.09 -0.11 -0.04 -0.17 20 1 0.06 0.13 -0.16 -0.02 0.00 -0.01 0.03 -0.15 0.15 21 1 0.07 0.24 0.04 0.21 -0.08 0.09 -0.13 -0.51 -0.02 22 1 -0.26 -0.46 0.02 -0.30 0.11 0.14 -0.15 -0.28 0.02 23 1 0.01 -0.09 -0.19 -0.11 0.05 -0.10 0.04 -0.05 -0.08 24 1 -0.16 -0.01 0.11 -0.02 0.00 -0.01 -0.08 0.01 0.04 25 1 -0.01 -0.02 0.00 0.00 0.00 0.39 0.02 -0.05 0.00 19 20 21 A A A Frequencies -- 770.8589 818.6672 872.5142 Red. masses -- 4.1489 3.1111 4.3719 Frc consts -- 1.4526 1.2285 1.9609 IR Inten -- 25.1346 0.0392 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.04 0.03 0.02 0.10 -0.09 -0.15 2 6 -0.03 -0.05 -0.01 0.18 0.02 0.09 0.05 0.01 0.09 3 6 -0.02 0.03 -0.06 0.02 -0.11 -0.09 -0.01 -0.05 -0.17 4 6 0.02 0.07 -0.03 -0.06 -0.10 -0.05 0.03 0.06 0.01 5 6 0.02 0.07 0.03 0.06 0.10 -0.05 -0.03 -0.06 0.01 6 6 -0.04 0.03 0.13 -0.03 -0.02 -0.03 0.04 0.06 0.24 7 6 -0.02 0.03 0.06 -0.02 0.11 -0.09 0.01 0.05 -0.17 8 6 -0.03 -0.05 0.01 -0.18 -0.02 0.09 -0.05 -0.01 0.09 9 6 -0.02 0.02 -0.01 0.04 -0.03 0.02 -0.10 0.09 -0.15 10 6 -0.04 0.03 -0.13 0.03 0.02 -0.03 -0.04 -0.06 0.24 11 6 0.41 -0.15 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 12 17 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 -0.03 -0.07 -0.06 0.06 -0.01 0.04 -0.14 -0.19 14 1 0.04 0.31 0.04 0.26 0.08 -0.03 0.02 0.09 0.17 15 1 0.16 -0.06 0.13 -0.17 0.01 -0.36 0.01 -0.06 -0.15 16 1 -0.19 -0.13 -0.18 -0.03 0.15 0.08 -0.11 -0.01 -0.14 17 1 0.02 0.06 0.06 0.10 -0.04 -0.10 -0.16 0.05 0.39 18 1 -0.01 0.05 0.16 0.00 0.02 0.03 -0.09 -0.06 0.03 19 1 0.16 -0.06 -0.13 0.17 -0.01 -0.36 -0.01 0.06 -0.15 20 1 -0.19 -0.13 0.18 0.03 -0.15 0.08 0.11 0.01 -0.14 21 1 0.04 0.31 -0.04 -0.26 -0.08 -0.03 -0.02 -0.09 0.17 22 1 -0.10 -0.03 0.07 0.06 -0.06 -0.01 -0.04 0.14 -0.19 23 1 0.02 0.06 -0.06 -0.10 0.04 -0.10 0.16 -0.05 0.39 24 1 -0.01 0.05 -0.16 0.00 -0.02 0.03 0.09 0.06 0.03 25 1 0.38 -0.19 0.00 0.00 0.00 0.47 0.00 0.00 -0.08 22 23 24 A A A Frequencies -- 901.4946 930.0658 944.9351 Red. masses -- 3.4248 3.4516 1.7731 Frc consts -- 1.6399 1.7591 0.9328 IR Inten -- 2.1590 7.2784 0.5220 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.05 0.03 0.02 -0.02 0.00 -0.04 0.03 2 6 0.13 -0.05 0.04 -0.11 0.05 -0.05 0.00 0.03 -0.03 3 6 -0.08 0.04 0.09 0.07 -0.07 -0.14 -0.02 -0.07 0.06 4 6 -0.09 0.01 0.02 0.00 -0.05 0.11 -0.03 0.01 0.02 5 6 -0.09 0.01 -0.02 0.00 -0.05 -0.11 0.03 -0.01 0.02 6 6 -0.10 -0.02 -0.13 -0.04 -0.05 -0.07 0.05 0.11 -0.05 7 6 -0.08 0.04 -0.09 0.07 -0.07 0.14 0.02 0.07 0.06 8 6 0.13 -0.05 -0.04 -0.11 0.05 0.05 0.00 -0.03 -0.03 9 6 0.15 -0.03 0.05 0.03 0.02 0.02 0.00 0.04 0.03 10 6 -0.10 -0.02 0.13 -0.04 -0.05 0.07 -0.05 -0.11 -0.05 11 6 0.10 0.07 0.00 0.13 0.25 0.00 0.00 0.00 -0.07 12 17 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 13 1 0.04 -0.22 -0.09 0.00 -0.14 0.04 -0.06 -0.24 0.10 14 1 0.12 0.04 0.12 -0.15 -0.04 -0.05 0.04 0.11 -0.07 15 1 -0.09 0.03 0.13 0.11 -0.05 -0.18 -0.05 0.04 -0.21 16 1 -0.22 0.02 0.07 0.38 -0.04 -0.11 0.07 0.16 0.22 17 1 -0.07 0.10 -0.30 0.03 0.03 -0.22 -0.12 -0.07 0.28 18 1 -0.23 0.21 0.02 -0.13 0.14 0.07 -0.06 -0.12 -0.34 19 1 -0.09 0.03 -0.13 0.11 -0.05 0.18 0.05 -0.04 -0.21 20 1 -0.22 0.02 -0.07 0.38 -0.04 0.11 -0.07 -0.16 0.22 21 1 0.12 0.04 -0.12 -0.15 -0.04 0.05 -0.04 -0.11 -0.07 22 1 0.04 -0.22 0.09 0.00 -0.14 -0.04 0.06 0.24 0.10 23 1 -0.07 0.10 0.30 0.03 0.03 0.22 0.12 0.07 0.28 24 1 -0.23 0.21 -0.02 -0.13 0.14 -0.07 0.06 0.12 -0.34 25 1 0.15 0.13 0.00 0.14 0.26 0.00 0.00 0.00 0.19 25 26 27 A A A Frequencies -- 952.3449 958.4369 974.0057 Red. masses -- 2.3047 2.0451 2.2095 Frc consts -- 1.2316 1.1069 1.2350 IR Inten -- 2.3971 2.0091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.04 -0.10 -0.03 0.10 -0.05 -0.02 2 6 0.08 0.04 0.03 -0.02 0.03 -0.01 0.08 0.00 -0.05 3 6 -0.11 -0.10 0.03 0.00 -0.06 -0.02 -0.05 0.03 0.08 4 6 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.09 0.05 -0.04 5 6 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.09 -0.05 -0.04 6 6 0.06 -0.01 0.04 -0.04 0.15 -0.04 -0.05 -0.03 0.04 7 6 -0.11 -0.10 -0.03 0.00 -0.06 0.02 0.05 -0.03 0.08 8 6 0.08 0.04 -0.03 -0.02 0.03 0.01 -0.08 0.00 -0.05 9 6 -0.06 0.02 -0.02 0.04 -0.10 0.03 -0.10 0.05 -0.02 10 6 0.06 -0.01 -0.04 -0.04 0.15 0.04 0.05 0.03 0.04 11 6 0.12 0.13 0.00 0.05 -0.07 0.00 0.00 0.00 -0.10 12 17 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.08 0.16 0.22 -0.12 0.24 0.10 0.10 14 1 -0.03 -0.24 0.09 -0.05 -0.10 -0.02 0.16 -0.21 -0.27 15 1 -0.28 0.04 -0.30 -0.03 0.00 -0.16 -0.10 0.04 0.07 16 1 -0.15 0.20 0.24 0.09 0.06 0.06 -0.15 0.05 0.09 17 1 0.09 -0.06 0.09 -0.30 0.05 0.26 -0.07 0.10 -0.10 18 1 0.14 -0.10 -0.02 -0.20 -0.04 -0.32 -0.06 0.09 0.16 19 1 -0.28 0.04 0.30 -0.03 0.00 0.16 0.10 -0.04 0.07 20 1 -0.15 0.20 -0.24 0.09 0.06 -0.06 0.15 -0.05 0.09 21 1 -0.03 -0.24 -0.09 -0.05 -0.10 0.02 -0.16 0.21 -0.27 22 1 -0.01 0.06 -0.08 0.16 0.22 0.12 -0.24 -0.10 0.10 23 1 0.09 -0.06 -0.09 -0.30 0.05 -0.26 0.07 -0.10 -0.10 24 1 0.14 -0.10 0.02 -0.20 -0.04 0.32 0.06 -0.09 0.16 25 1 0.17 0.18 0.00 0.06 -0.06 0.00 0.00 0.00 0.48 28 29 30 A A A Frequencies -- 997.7803 1006.1675 1012.0163 Red. masses -- 1.1969 1.3459 2.0721 Frc consts -- 0.7021 0.8028 1.2504 IR Inten -- 0.7677 0.0504 6.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.07 -0.07 -0.01 -0.04 0.06 -0.07 2 6 -0.03 -0.06 0.00 0.00 0.05 -0.01 -0.02 0.00 -0.06 3 6 0.01 -0.03 0.01 0.00 -0.03 0.01 -0.04 -0.02 0.10 4 6 0.00 0.03 0.00 0.02 -0.01 0.00 0.03 0.01 -0.06 5 6 0.00 -0.03 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.06 6 6 -0.02 -0.02 0.00 0.03 0.01 0.01 0.07 -0.05 0.09 7 6 -0.01 0.03 0.01 0.00 0.03 0.01 0.04 0.02 0.10 8 6 0.03 0.06 0.00 0.00 -0.05 -0.01 0.02 0.00 -0.06 9 6 0.00 0.03 0.00 0.07 0.07 -0.01 0.04 -0.06 -0.07 10 6 0.02 0.02 0.00 -0.03 -0.01 0.01 -0.07 0.05 0.09 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.17 0.27 0.03 0.22 0.55 -0.06 -0.26 -0.04 -0.33 14 1 0.12 0.58 0.03 -0.09 -0.26 0.01 0.07 0.12 -0.16 15 1 0.12 -0.01 -0.07 -0.05 0.01 -0.07 -0.08 0.04 -0.08 16 1 0.01 0.04 0.06 0.03 0.04 0.05 -0.11 0.11 0.19 17 1 -0.04 0.04 -0.06 -0.03 -0.02 0.08 0.22 -0.08 0.03 18 1 0.02 0.01 0.05 0.09 -0.09 -0.06 0.26 -0.12 0.13 19 1 -0.12 0.01 -0.07 0.05 -0.01 -0.07 0.08 -0.04 -0.08 20 1 -0.01 -0.04 0.06 -0.03 -0.04 0.05 0.11 -0.11 0.19 21 1 -0.12 -0.58 0.03 0.09 0.26 0.01 -0.07 -0.12 -0.16 22 1 -0.17 -0.27 0.03 -0.22 -0.55 -0.06 0.26 0.04 -0.33 23 1 0.04 -0.04 -0.06 0.03 0.02 0.08 -0.22 0.08 0.03 24 1 -0.02 -0.01 0.05 -0.09 0.09 -0.06 -0.26 0.12 0.13 25 1 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1039.9850 1042.7921 1057.8904 Red. masses -- 2.4289 1.8840 1.5672 Frc consts -- 1.5478 1.2070 1.0334 IR Inten -- 5.7241 4.6030 0.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.03 -0.04 0.00 0.04 0.01 0.02 2 6 -0.03 0.07 -0.01 0.06 -0.09 -0.02 0.03 0.04 -0.02 3 6 0.04 -0.11 0.02 -0.06 0.09 0.00 -0.05 -0.06 0.01 4 6 0.02 0.11 -0.10 -0.01 -0.08 0.01 0.05 0.06 0.00 5 6 0.02 0.11 0.10 0.01 0.08 0.01 -0.05 -0.06 0.00 6 6 -0.09 -0.05 0.01 0.03 0.06 0.00 -0.06 -0.01 -0.01 7 6 0.04 -0.11 -0.02 0.06 -0.09 0.00 0.05 0.06 0.01 8 6 -0.03 0.07 0.01 -0.06 0.09 -0.02 -0.03 -0.04 -0.02 9 6 0.05 0.03 0.01 0.03 0.04 0.00 -0.04 -0.01 0.02 10 6 -0.09 -0.05 -0.01 -0.03 -0.06 0.00 0.06 0.01 -0.01 11 6 -0.02 -0.10 0.00 0.00 0.00 0.07 0.00 0.00 0.09 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.13 -0.13 0.02 0.06 0.00 0.05 -0.08 0.11 14 1 -0.01 -0.20 -0.16 0.23 0.15 -0.20 0.04 -0.02 -0.07 15 1 0.14 0.01 -0.32 -0.24 0.02 0.23 -0.03 0.01 -0.18 16 1 -0.03 0.18 0.22 -0.27 -0.12 -0.15 -0.19 0.11 0.12 17 1 -0.05 0.12 -0.22 0.02 -0.07 0.16 -0.13 0.10 -0.09 18 1 0.07 0.05 0.21 -0.06 -0.04 -0.15 -0.06 0.07 0.06 19 1 0.14 0.01 0.32 0.24 -0.02 0.23 0.03 -0.01 -0.18 20 1 -0.03 0.18 -0.22 0.27 0.12 -0.15 0.19 -0.11 0.12 21 1 -0.01 -0.20 0.16 -0.23 -0.15 -0.20 -0.04 0.02 -0.07 22 1 -0.11 -0.13 0.13 -0.02 -0.06 0.00 -0.05 0.08 0.11 23 1 -0.05 0.12 0.22 -0.02 0.07 0.16 0.13 -0.10 -0.09 24 1 0.07 0.05 -0.21 0.06 0.04 -0.15 0.06 -0.07 0.06 25 1 -0.03 -0.11 0.00 0.00 0.00 -0.36 0.00 0.00 -0.77 34 35 36 A A A Frequencies -- 1124.9244 1170.6855 1206.7262 Red. masses -- 2.4393 3.7509 1.1341 Frc consts -- 1.8187 3.0288 0.9731 IR Inten -- 0.9740 3.5200 1.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.05 0.07 0.00 0.00 0.00 0.02 2 6 0.00 -0.02 0.01 0.08 0.00 0.00 0.01 0.02 0.01 3 6 -0.06 0.01 -0.05 -0.11 -0.01 -0.08 -0.02 -0.01 0.00 4 6 0.22 -0.03 0.03 0.07 0.10 0.23 -0.01 0.03 0.04 5 6 0.22 -0.03 -0.03 -0.07 -0.10 0.23 -0.01 0.03 -0.04 6 6 -0.07 -0.01 0.03 0.07 -0.07 -0.08 0.02 -0.01 0.01 7 6 -0.06 0.01 0.05 0.11 0.01 -0.08 -0.02 -0.01 0.00 8 6 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.01 0.02 -0.01 9 6 0.01 0.03 0.02 0.05 -0.07 0.00 0.00 0.00 -0.02 10 6 -0.07 -0.01 -0.03 -0.07 0.07 -0.08 0.02 -0.01 -0.01 11 6 -0.05 0.04 0.00 0.00 0.00 -0.14 -0.01 -0.05 0.00 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.05 -0.10 -0.08 0.06 -0.02 0.22 -0.12 0.47 14 1 -0.09 0.05 0.20 0.08 -0.03 -0.03 -0.16 -0.01 0.28 15 1 -0.31 0.01 0.03 -0.08 -0.03 -0.01 0.23 -0.02 -0.03 16 1 -0.14 -0.03 -0.08 -0.31 0.03 -0.06 -0.01 0.03 0.04 17 1 -0.30 0.19 -0.08 -0.16 0.07 -0.11 -0.13 0.07 0.00 18 1 -0.07 0.09 0.13 0.36 -0.15 0.02 -0.12 0.07 0.02 19 1 -0.31 0.01 -0.03 0.08 0.03 -0.01 0.23 -0.02 0.03 20 1 -0.14 -0.03 0.08 0.31 -0.03 -0.06 -0.01 0.03 -0.04 21 1 -0.09 0.05 -0.20 -0.08 0.03 -0.03 -0.16 -0.01 -0.28 22 1 -0.08 -0.05 0.10 0.08 -0.06 -0.02 0.22 -0.12 -0.47 23 1 -0.30 0.19 0.08 0.16 -0.07 -0.11 -0.13 0.07 0.00 24 1 -0.07 0.09 -0.13 -0.36 0.15 0.02 -0.12 0.07 -0.02 25 1 -0.31 -0.25 0.00 0.00 0.00 0.32 -0.07 -0.12 0.00 37 38 39 A A A Frequencies -- 1208.9912 1211.4830 1227.3446 Red. masses -- 1.6300 1.0519 1.1983 Frc consts -- 1.4038 0.9097 1.0635 IR Inten -- 0.8743 0.0905 2.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.01 -0.01 -0.03 -0.02 0.01 2 6 -0.04 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.02 3 6 0.02 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 4 6 0.14 -0.04 -0.04 -0.01 0.01 0.01 0.07 -0.03 0.00 5 6 -0.14 0.04 -0.04 -0.01 0.01 -0.01 -0.07 0.03 0.00 6 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 7 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 8 6 0.04 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.02 9 6 0.00 -0.02 0.02 0.01 0.01 0.01 0.03 0.02 0.01 10 6 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.13 0.04 -0.26 -0.02 0.01 0.00 14 1 -0.03 0.02 -0.01 -0.23 0.06 0.45 -0.03 0.00 0.00 15 1 -0.46 0.05 0.00 0.08 -0.01 0.00 0.28 -0.02 -0.02 16 1 0.02 -0.01 0.00 0.29 -0.01 0.03 -0.41 0.04 0.02 17 1 -0.37 0.21 -0.01 0.02 -0.02 -0.01 0.16 -0.08 0.01 18 1 -0.08 0.06 0.04 0.21 -0.11 0.00 -0.37 0.20 -0.01 19 1 0.46 -0.05 0.00 0.08 -0.01 0.00 -0.28 0.02 -0.02 20 1 -0.02 0.01 0.00 0.29 -0.01 -0.03 0.41 -0.04 0.02 21 1 0.03 -0.02 -0.01 -0.23 0.06 -0.45 0.03 0.00 0.00 22 1 0.01 0.00 0.02 -0.13 0.04 0.26 0.02 -0.01 0.00 23 1 0.37 -0.21 -0.01 0.02 -0.02 0.01 -0.16 0.08 0.01 24 1 0.08 -0.06 0.04 0.21 -0.11 0.00 0.37 -0.20 -0.01 25 1 0.00 0.00 0.34 0.04 0.02 0.00 0.00 0.00 0.25 40 41 42 A A A Frequencies -- 1230.7382 1276.8947 1279.4582 Red. masses -- 1.0897 1.2165 1.2791 Frc consts -- 0.9725 1.1686 1.2337 IR Inten -- 1.7862 1.8019 7.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.03 -0.01 0.02 0.02 0.00 2 6 0.00 0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.02 0.01 0.01 4 6 0.03 -0.02 0.01 -0.02 -0.05 0.07 -0.02 -0.09 -0.02 5 6 0.03 -0.02 -0.01 -0.02 -0.05 -0.07 0.02 0.09 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.02 0.01 7 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 -0.01 0.01 8 6 0.00 0.03 -0.01 0.01 0.02 0.01 0.01 -0.03 -0.01 9 6 -0.02 -0.02 0.01 0.01 0.03 0.01 -0.02 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 -0.02 0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.11 -0.20 -0.08 -0.03 -0.10 0.02 -0.02 0.02 14 1 -0.08 -0.05 0.11 0.05 -0.07 -0.12 -0.02 0.00 0.01 15 1 0.35 -0.03 -0.02 0.35 -0.04 0.01 0.35 -0.03 0.00 16 1 -0.29 0.04 0.01 -0.25 0.02 -0.01 -0.27 0.00 0.00 17 1 0.30 -0.16 0.01 -0.30 0.14 0.00 -0.34 0.18 0.01 18 1 -0.25 0.12 -0.02 0.34 -0.19 -0.01 0.32 -0.19 -0.02 19 1 0.35 -0.03 0.02 0.35 -0.04 -0.01 -0.35 0.03 0.00 20 1 -0.29 0.04 -0.01 -0.25 0.02 0.01 0.27 0.00 0.00 21 1 -0.08 -0.05 -0.11 0.05 -0.07 0.12 0.02 0.00 0.01 22 1 -0.07 0.11 0.20 -0.08 -0.03 0.10 -0.02 0.02 0.02 23 1 0.30 -0.16 -0.01 -0.30 0.14 0.00 0.34 -0.18 0.01 24 1 -0.25 0.12 0.02 0.34 -0.19 0.01 -0.32 0.19 -0.02 25 1 -0.14 -0.10 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 43 44 45 A A A Frequencies -- 1310.3961 1361.4179 1371.5837 Red. masses -- 1.2004 2.0102 1.4774 Frc consts -- 1.2145 2.1952 1.6376 IR Inten -- 5.7056 10.0207 2.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.01 0.02 2 6 0.01 -0.01 -0.02 -0.04 0.01 0.03 0.02 0.00 0.03 3 6 -0.04 -0.01 0.00 0.14 -0.01 0.01 -0.11 0.02 0.00 4 6 -0.03 0.04 0.04 -0.05 -0.06 -0.07 0.02 -0.01 -0.03 5 6 -0.03 0.04 -0.04 -0.05 -0.06 0.07 -0.02 0.01 -0.03 6 6 -0.01 0.01 -0.02 -0.06 0.05 0.00 0.07 -0.03 0.01 7 6 -0.04 -0.01 0.00 0.14 -0.01 -0.01 0.11 -0.02 0.00 8 6 0.01 -0.01 0.02 -0.04 0.01 -0.03 -0.02 0.00 0.03 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 -0.01 0.02 10 6 -0.01 0.01 0.02 -0.06 0.05 0.00 -0.07 0.03 0.01 11 6 0.06 0.02 0.00 0.05 0.10 0.00 0.00 0.00 0.01 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.08 -0.05 0.15 -0.08 0.04 -0.11 14 1 0.07 -0.02 -0.13 -0.15 0.05 0.25 0.12 -0.04 -0.16 15 1 -0.03 0.00 -0.01 -0.21 0.03 0.01 0.33 -0.03 -0.01 16 1 0.17 0.00 0.01 -0.39 0.02 0.01 0.39 -0.04 -0.03 17 1 0.13 -0.07 -0.01 0.03 -0.02 0.03 -0.26 0.15 -0.02 18 1 0.09 -0.05 -0.02 0.24 -0.15 -0.01 -0.22 0.10 -0.03 19 1 -0.03 0.00 0.01 -0.21 0.03 -0.01 -0.33 0.03 -0.01 20 1 0.17 0.00 -0.01 -0.39 0.02 -0.01 -0.39 0.04 -0.03 21 1 0.07 -0.02 0.13 -0.15 0.05 -0.25 -0.12 0.04 -0.16 22 1 0.01 0.00 0.00 0.08 -0.05 -0.15 0.08 -0.04 -0.11 23 1 0.13 -0.07 0.01 0.03 -0.02 -0.03 0.26 -0.15 -0.02 24 1 0.09 -0.05 0.02 0.24 -0.15 0.01 0.22 -0.10 -0.03 25 1 -0.59 -0.68 0.00 -0.25 -0.22 0.00 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 1373.0538 1402.1098 1419.2540 Red. masses -- 1.9578 1.9905 1.6767 Frc consts -- 2.1747 2.3056 1.9899 IR Inten -- 0.4397 0.0003 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.02 -0.01 -0.02 -0.08 0.04 -0.06 2 6 -0.02 0.00 0.01 0.00 0.00 0.02 -0.09 0.02 0.06 3 6 0.08 -0.02 0.00 -0.09 0.01 -0.01 0.04 -0.01 -0.03 4 6 -0.07 0.05 0.05 0.12 -0.03 0.00 -0.03 0.01 0.00 5 6 -0.07 0.05 -0.05 -0.12 0.03 0.00 0.03 -0.01 0.00 6 6 0.13 -0.07 -0.01 -0.12 0.06 0.00 0.04 -0.02 0.02 7 6 0.08 -0.02 0.00 0.09 -0.01 -0.01 -0.04 0.01 -0.03 8 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.09 -0.02 0.06 9 6 -0.03 0.02 0.03 -0.02 0.01 -0.02 0.08 -0.04 -0.06 10 6 0.13 -0.07 0.01 0.12 -0.06 0.00 -0.04 0.02 0.02 11 6 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.07 -0.26 0.12 -0.06 0.18 0.16 -0.09 0.42 14 1 -0.06 0.03 0.10 0.10 -0.03 -0.17 0.19 -0.05 -0.46 15 1 -0.26 0.01 0.01 0.17 -0.02 -0.03 -0.04 0.00 -0.02 16 1 -0.19 0.05 0.03 0.25 -0.04 -0.03 -0.06 0.00 -0.03 17 1 -0.30 0.19 -0.05 0.32 -0.20 0.07 -0.03 0.03 0.01 18 1 -0.27 0.12 -0.06 0.30 -0.12 0.07 -0.05 0.01 0.01 19 1 -0.26 0.01 -0.01 -0.17 0.02 -0.03 0.04 0.00 -0.02 20 1 -0.19 0.05 -0.03 -0.25 0.04 -0.03 0.06 0.00 -0.03 21 1 -0.06 0.03 -0.10 -0.10 0.03 -0.17 -0.19 0.05 -0.46 22 1 -0.15 0.07 0.26 -0.12 0.06 0.18 -0.16 0.09 0.42 23 1 -0.30 0.19 0.05 -0.32 0.20 0.07 0.03 -0.03 0.01 24 1 -0.27 0.12 0.06 -0.30 0.12 0.07 0.05 -0.01 0.01 25 1 -0.11 -0.19 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 1430.2229 1437.7268 1480.2945 Red. masses -- 1.6329 2.2404 1.1043 Frc consts -- 1.9680 2.7285 1.4257 IR Inten -- 0.0170 0.6246 1.1810 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 0.01 -0.01 0.01 0.00 0.00 -0.01 2 6 -0.08 0.02 0.06 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.04 -0.01 -0.03 0.04 -0.02 -0.05 0.00 -0.01 -0.04 4 6 0.00 0.01 0.02 0.02 0.08 0.17 0.01 0.00 0.01 5 6 0.00 -0.01 0.02 0.02 0.08 -0.17 0.01 0.00 -0.01 6 6 -0.03 0.01 -0.04 -0.05 0.01 -0.06 -0.01 0.01 0.04 7 6 -0.04 0.01 -0.03 0.04 -0.02 0.05 0.00 -0.01 0.04 8 6 0.08 -0.02 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 9 6 -0.08 0.04 0.07 0.01 -0.01 -0.01 0.00 0.00 0.01 10 6 0.03 -0.01 -0.04 -0.05 0.01 0.06 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 -0.04 -0.12 0.00 -0.01 -0.01 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.18 0.10 -0.46 0.02 0.00 0.01 0.02 -0.01 0.02 14 1 0.18 -0.04 -0.42 -0.02 0.01 0.01 0.01 0.00 -0.01 15 1 -0.05 0.00 -0.03 -0.27 -0.03 0.10 -0.03 -0.12 0.31 16 1 -0.08 -0.01 -0.04 -0.24 0.13 0.06 0.01 0.28 0.18 17 1 0.03 -0.03 -0.02 0.23 -0.28 0.16 0.16 0.17 -0.30 18 1 0.04 -0.01 -0.02 0.24 0.06 0.18 -0.07 -0.24 -0.27 19 1 0.05 0.00 -0.03 -0.27 -0.03 -0.10 -0.03 -0.12 -0.31 20 1 0.08 0.01 -0.04 -0.24 0.13 -0.06 0.01 0.28 -0.18 21 1 -0.18 0.04 -0.42 -0.02 0.01 -0.01 0.01 0.00 0.01 22 1 0.18 -0.10 -0.46 0.02 0.00 -0.01 0.02 -0.01 -0.02 23 1 -0.03 0.03 -0.02 0.23 -0.28 -0.16 0.16 0.17 0.30 24 1 -0.04 0.01 -0.02 0.24 0.06 -0.18 -0.07 -0.24 0.27 25 1 0.00 0.00 -0.01 0.22 0.14 0.00 0.04 0.04 0.00 52 53 54 A A A Frequencies -- 1480.6406 1491.1930 1500.1575 Red. masses -- 1.0829 1.0790 1.1566 Frc consts -- 1.3987 1.4136 1.5336 IR Inten -- 2.1119 4.6564 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.03 0.00 0.01 0.05 -0.01 -0.01 -0.03 4 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.05 5 6 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.05 6 6 0.01 -0.01 -0.05 0.00 0.00 0.03 0.01 -0.01 -0.03 7 6 0.00 -0.01 0.03 0.00 -0.01 0.05 -0.01 -0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.05 0.00 0.00 0.03 0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 15 1 0.01 0.09 -0.23 -0.01 0.16 -0.40 0.05 -0.14 0.35 16 1 -0.03 -0.20 -0.13 -0.03 -0.36 -0.24 0.10 0.31 0.21 17 1 -0.16 -0.21 0.35 0.09 0.12 -0.20 -0.17 -0.12 0.25 18 1 0.10 0.27 0.32 -0.06 -0.15 -0.18 0.03 0.21 0.22 19 1 -0.01 -0.09 -0.23 0.01 -0.16 -0.40 0.05 -0.14 -0.35 20 1 0.03 0.20 -0.13 0.03 0.36 -0.24 0.10 0.31 -0.21 21 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 23 1 0.16 0.21 0.35 -0.09 -0.12 -0.20 -0.17 -0.12 -0.25 24 1 -0.10 -0.27 0.32 0.06 0.15 -0.18 0.03 0.21 -0.22 25 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.04 0.00 55 56 57 A A A Frequencies -- 1737.1449 1757.3744 2999.7414 Red. masses -- 6.3986 6.5117 1.0620 Frc consts -- 11.3765 11.8487 5.6306 IR Inten -- 4.2065 3.9324 11.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.06 -0.03 0.49 0.00 0.00 0.00 2 6 -0.06 0.02 0.48 -0.01 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.03 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.02 7 6 0.01 0.00 0.06 0.00 0.00 0.01 0.00 -0.03 0.04 8 6 -0.06 0.02 -0.48 -0.01 0.00 -0.07 0.00 0.00 0.00 9 6 -0.01 0.00 0.07 0.06 -0.03 -0.49 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.02 0.02 -0.32 0.17 -0.15 -0.01 0.00 0.00 14 1 0.36 -0.09 -0.16 0.05 -0.01 -0.03 -0.02 0.00 -0.01 15 1 0.11 0.01 -0.10 0.01 0.00 -0.02 0.06 0.54 0.18 16 1 0.18 -0.12 -0.13 0.02 -0.02 -0.02 -0.01 -0.20 0.25 17 1 0.02 -0.02 0.01 -0.10 0.12 -0.13 -0.08 -0.15 -0.11 18 1 0.03 0.00 0.02 -0.17 0.02 -0.13 0.06 0.11 -0.09 19 1 0.11 0.01 0.10 0.01 0.00 0.02 0.06 0.54 -0.18 20 1 0.18 -0.12 0.13 0.02 -0.02 0.02 -0.01 -0.20 -0.25 21 1 0.36 -0.09 0.16 0.05 -0.01 0.03 -0.02 0.00 0.01 22 1 0.04 -0.02 -0.02 -0.32 0.17 0.15 -0.01 0.00 0.00 23 1 0.02 -0.02 -0.01 -0.10 0.12 0.13 -0.08 -0.15 0.11 24 1 0.03 0.00 -0.02 -0.17 0.02 0.13 0.06 0.11 0.09 25 1 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2999.9528 3009.7757 3009.7829 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6318 5.6605 5.6607 IR Inten -- 20.8950 100.5134 5.6878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -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 0.02 0.00 0.00 -0.05 0.01 0.00 -0.05 7 6 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 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 -0.05 0.01 0.00 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.02 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.06 0.55 0.18 0.02 0.18 0.06 0.02 0.20 0.07 16 1 -0.01 -0.21 0.26 0.00 -0.06 0.08 0.00 -0.07 0.09 17 1 -0.07 -0.13 -0.10 0.16 0.32 0.23 0.15 0.30 0.22 18 1 0.05 0.09 -0.08 -0.20 -0.35 0.31 -0.21 -0.36 0.33 19 1 -0.06 -0.55 0.18 -0.02 -0.18 0.06 0.02 0.20 -0.07 20 1 0.01 0.21 0.26 0.00 0.06 0.08 0.00 -0.07 -0.09 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 23 1 0.07 0.13 -0.10 -0.16 -0.32 0.23 0.15 0.30 -0.22 24 1 -0.05 -0.09 -0.08 0.20 0.36 0.32 -0.21 -0.36 -0.32 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3028.6145 3028.7331 3033.7643 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9392 5.9373 5.9667 IR Inten -- 23.1329 7.8946 62.3052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 0.03 -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 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 7 6 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 0.03 0.01 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 0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 15 1 -0.03 -0.28 -0.11 -0.03 -0.26 -0.10 -0.02 -0.17 -0.07 16 1 -0.02 -0.33 0.47 -0.02 -0.33 0.47 -0.01 -0.13 0.19 17 1 0.07 0.15 0.11 0.08 0.17 0.13 -0.18 -0.36 -0.29 18 1 0.06 0.11 -0.11 0.07 0.12 -0.11 -0.15 -0.26 0.26 19 1 0.03 0.28 -0.11 -0.03 -0.26 0.10 -0.02 -0.17 0.07 20 1 0.02 0.33 0.47 -0.02 -0.33 -0.47 -0.01 -0.13 -0.19 21 1 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 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 -0.07 -0.15 0.12 0.08 0.17 -0.13 -0.18 -0.36 0.29 24 1 -0.06 -0.11 -0.11 0.07 0.12 0.11 -0.15 -0.26 -0.26 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3033.8300 3153.7906 3156.6164 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9699 6.3528 6.3669 IR Inten -- 1.3222 7.8145 6.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 3 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.01 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 0.05 -0.01 -0.03 9 6 0.00 0.00 0.00 0.05 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 0.05 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.55 -0.28 -0.34 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.59 -0.16 0.35 15 1 0.02 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.12 -0.17 0.00 0.00 0.00 0.00 -0.01 0.02 17 1 0.18 0.36 0.29 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.16 0.28 -0.28 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 -0.02 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.12 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.59 0.16 0.35 22 1 0.00 0.00 0.00 -0.55 0.28 -0.34 0.00 0.00 0.00 23 1 -0.18 -0.36 0.29 0.01 0.01 -0.01 0.00 0.00 0.00 24 1 -0.16 -0.28 -0.28 0.00 -0.01 -0.01 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 67 68 69 A A A Frequencies -- 3176.2530 3178.7394 3197.0647 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5220 6.5318 6.5571 IR Inten -- 54.7533 35.1228 2.5771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 0.00 9 6 -0.05 0.02 -0.04 0.01 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 0.06 -0.06 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.54 -0.28 -0.34 -0.07 0.03 0.04 0.00 0.00 0.00 14 1 0.07 -0.02 0.04 0.59 -0.15 0.35 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 21 1 0.07 -0.02 -0.04 0.59 -0.15 -0.35 -0.01 0.00 0.00 22 1 0.54 -0.28 0.34 -0.07 0.03 -0.04 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.73 0.67 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1502.575412494.768602649.20313 X 0.99854 -0.05399 0.00000 Y 0.05399 0.99854 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) 0.05764 0.03472 0.03269 Rotational constants (GHZ): 1.20110 0.72341 0.68124 Zero-point vibrational energy 555742.9 (Joules/Mol) 132.82575 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.69 180.72 227.49 241.34 250.06 (Kelvin) 379.64 458.36 536.98 569.41 595.36 637.21 650.29 766.84 789.63 925.83 966.13 970.93 991.97 1109.09 1177.88 1255.35 1297.05 1338.16 1359.55 1370.21 1378.98 1401.38 1435.58 1447.65 1456.06 1496.30 1500.34 1522.07 1618.51 1684.35 1736.21 1739.47 1743.05 1765.87 1770.76 1837.16 1840.85 1885.37 1958.77 1973.40 1975.52 2017.32 2041.99 2057.77 2068.57 2129.81 2130.31 2145.49 2158.39 2499.36 2528.47 4315.95 4316.26 4330.39 4330.40 4357.50 4357.67 4364.90 4365.00 4537.60 4541.66 4569.91 4573.49 4599.86 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221954 Thermal correction to Enthalpy= 0.222898 Thermal correction to Gibbs Free Energy= 0.176037 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931420 Sum of electronic and thermal Enthalpies= -886.930476 Sum of electronic and thermal Free Energies= -886.977337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.587 98.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.675 Vibrational 137.501 35.625 26.483 Vibration 1 0.602 1.956 3.657 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.894 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.067 Vibration 9 0.762 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.803 1.377 0.818 Vibration 12 0.811 1.357 0.790 Vibration 13 0.888 1.177 0.581 Vibration 14 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.106873D-80 -80.971133 -186.442924 Total V=0 0.245868D+17 16.390702 37.740985 Vib (Bot) 0.997494D-95 -95.001090 -218.748093 Vib (Bot) 1 0.228099D+01 0.358124 0.824612 Vib (Bot) 2 0.162480D+01 0.210801 0.485387 Vib (Bot) 3 0.127936D+01 0.106993 0.246359 Vib (Bot) 4 0.120230D+01 0.080012 0.184234 Vib (Bot) 5 0.115806D+01 0.063730 0.146745 Vib (Bot) 6 0.734708D+00 -0.133885 -0.308282 Vib (Bot) 7 0.590570D+00 -0.228728 -0.526667 Vib (Bot) 8 0.486725D+00 -0.312716 -0.720056 Vib (Bot) 9 0.451757D+00 -0.345096 -0.794612 Vib (Bot) 10 0.426341D+00 -0.370243 -0.852516 Vib (Bot) 11 0.389437D+00 -0.409563 -0.943053 Vib (Bot) 12 0.378812D+00 -0.421576 -0.970715 Vib (Bot) 13 0.299232D+00 -0.523992 -1.206537 Vib (Bot) 14 0.286268D+00 -0.543227 -1.250827 Vib (V=0) 0.229480D+03 2.360745 5.435816 Vib (V=0) 1 0.283515D+01 0.452576 1.042096 Vib (V=0) 2 0.220000D+01 0.342422 0.788456 Vib (V=0) 3 0.187359D+01 0.272675 0.627858 Vib (V=0) 4 0.180212D+01 0.255784 0.588964 Vib (V=0) 5 0.176139D+01 0.245855 0.566102 Vib (V=0) 6 0.138870D+01 0.142610 0.328372 Vib (V=0) 7 0.127380D+01 0.105103 0.242008 Vib (V=0) 8 0.119778D+01 0.078378 0.180472 Vib (V=0) 9 0.117386D+01 0.069615 0.160295 Vib (V=0) 10 0.115709D+01 0.063367 0.145908 Vib (V=0) 11 0.113377D+01 0.054524 0.125546 Vib (V=0) 12 0.112729D+01 0.052037 0.119821 Vib (V=0) 13 0.108270D+01 0.034508 0.079458 Vib (V=0) 14 0.107615D+01 0.031873 0.073390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112807D+07 6.052337 13.936022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007292 -0.000001775 -0.000004462 2 6 -0.000014220 0.000002119 0.000013850 3 6 -0.000000946 0.000011808 -0.000005405 4 6 -0.000015648 -0.000012945 0.000014370 5 6 0.000001918 -0.000014851 0.000019883 6 6 0.000020949 -0.000002097 -0.000008882 7 6 0.000006167 0.000011041 -0.000003182 8 6 0.000004035 0.000000130 0.000019556 9 6 0.000008029 -0.000003422 0.000000328 10 6 -0.000012217 0.000001503 -0.000019250 11 6 0.000028476 0.000037358 -0.000078078 12 17 -0.000013827 -0.000031609 0.000033191 13 1 0.000003240 0.000000813 -0.000011618 14 1 0.000001655 -0.000002132 0.000004782 15 1 0.000005282 0.000006345 0.000007909 16 1 -0.000004346 0.000000533 0.000005868 17 1 -0.000001865 0.000005701 0.000000277 18 1 -0.000004175 -0.000006172 -0.000006364 19 1 -0.000007451 0.000007726 0.000003928 20 1 0.000000263 0.000000034 0.000007308 21 1 -0.000004454 -0.000001453 0.000002878 22 1 0.000004095 0.000000711 -0.000011353 23 1 0.000002459 0.000005232 0.000001629 24 1 0.000005709 -0.000007252 -0.000003270 25 1 -0.000005838 -0.000007344 0.000016107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078078 RMS 0.000014376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043976 RMS 0.000005030 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01496 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02741 0.02775 0.03390 0.03681 0.04101 Eigenvalues --- 0.04104 0.04235 0.04405 0.04538 0.04563 Eigenvalues --- 0.04603 0.05005 0.06811 0.06880 0.07925 Eigenvalues --- 0.08098 0.08442 0.08483 0.09296 0.09449 Eigenvalues --- 0.09976 0.10350 0.11421 0.11551 0.12211 Eigenvalues --- 0.12336 0.12506 0.14212 0.15850 0.15864 Eigenvalues --- 0.17868 0.17990 0.19239 0.21049 0.22122 Eigenvalues --- 0.25242 0.25411 0.26741 0.26841 0.27275 Eigenvalues --- 0.29699 0.29958 0.30499 0.30909 0.31851 Eigenvalues --- 0.31861 0.32088 0.32129 0.33036 0.33273 Eigenvalues --- 0.33313 0.33611 0.35457 0.35486 0.35520 Eigenvalues --- 0.35531 0.36113 0.58353 0.59657 Angle between quadratic step and forces= 74.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050862 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83933 0.00000 0.00000 -0.00001 -0.00001 2.83932 R2 2.51689 0.00000 0.00000 0.00001 0.00001 2.51690 R3 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R4 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R5 2.52368 0.00001 0.00000 0.00003 0.00003 2.52371 R6 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R7 2.89256 0.00000 0.00000 -0.00001 -0.00001 2.89255 R8 2.08028 0.00000 0.00000 0.00001 0.00001 2.08029 R9 2.07837 0.00000 0.00000 -0.00002 -0.00002 2.07836 R10 2.89758 0.00000 0.00000 -0.00009 -0.00009 2.89749 R11 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R12 2.85215 0.00001 0.00000 0.00011 0.00011 2.85226 R13 2.89256 0.00000 0.00000 -0.00001 -0.00001 2.89255 R14 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R15 2.85215 0.00001 0.00000 0.00011 0.00011 2.85226 R16 2.07757 0.00001 0.00000 0.00003 0.00003 2.07760 R17 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R18 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R19 2.08028 0.00000 0.00000 0.00001 0.00001 2.08029 R20 2.07837 0.00000 0.00000 -0.00002 -0.00002 2.07836 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R22 2.83933 0.00000 0.00000 -0.00001 -0.00001 2.83932 R23 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 R24 2.07757 0.00001 0.00000 0.00003 0.00003 2.07760 R25 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R26 3.38073 -0.00004 0.00000 -0.00031 -0.00031 3.38042 R27 2.04912 0.00000 0.00000 -0.00001 -0.00001 2.04911 A1 2.17475 0.00000 0.00000 -0.00003 -0.00003 2.17473 A2 2.02269 0.00000 0.00000 0.00002 0.00002 2.02270 A3 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A4 2.15800 0.00000 0.00000 -0.00012 -0.00012 2.15788 A5 2.03798 0.00001 0.00000 0.00012 0.00012 2.03810 A6 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A7 2.00165 0.00000 0.00000 -0.00006 -0.00006 2.00159 A8 1.89522 0.00000 0.00000 0.00000 0.00000 1.89523 A9 1.92015 0.00000 0.00000 0.00006 0.00006 1.92020 A10 1.89421 0.00000 0.00000 -0.00012 -0.00012 1.89409 A11 1.90702 0.00000 0.00000 0.00008 0.00008 1.90710 A12 1.83829 0.00000 0.00000 0.00005 0.00005 1.83833 A13 2.07170 0.00000 0.00000 -0.00008 -0.00008 2.07162 A14 1.98479 0.00000 0.00000 -0.00002 -0.00002 1.98478 A15 2.01644 0.00001 0.00000 0.00015 0.00015 2.01659 A16 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A17 2.08518 -0.00001 0.00000 -0.00005 -0.00005 2.08513 A18 2.07170 0.00000 0.00000 -0.00008 -0.00008 2.07162 A19 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A20 1.98479 0.00000 0.00000 -0.00002 -0.00002 1.98478 A21 2.01644 0.00001 0.00000 0.00015 0.00015 2.01659 A22 2.08518 -0.00001 0.00000 -0.00005 -0.00005 2.08513 A23 2.02191 0.00000 0.00000 0.00002 0.00002 2.02193 A24 1.89140 0.00000 0.00000 -0.00005 -0.00005 1.89136 A25 1.90836 0.00000 0.00000 0.00006 0.00006 1.90842 A26 1.88904 0.00000 0.00000 0.00000 0.00000 1.88904 A27 1.90631 0.00000 0.00000 -0.00001 -0.00001 1.90630 A28 1.83783 0.00000 0.00000 -0.00004 -0.00004 1.83779 A29 2.00165 0.00000 0.00000 -0.00006 -0.00006 2.00159 A30 1.89421 0.00000 0.00000 -0.00012 -0.00012 1.89409 A31 1.90702 0.00000 0.00000 0.00008 0.00008 1.90710 A32 1.89522 0.00000 0.00000 0.00000 0.00000 1.89523 A33 1.92015 0.00000 0.00000 0.00006 0.00006 1.92020 A34 1.83829 0.00000 0.00000 0.00005 0.00005 1.83833 A35 2.15800 0.00000 0.00000 -0.00012 -0.00012 2.15788 A36 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A37 2.03798 0.00001 0.00000 0.00012 0.00012 2.03810 A38 2.17475 0.00000 0.00000 -0.00003 -0.00003 2.17473 A39 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A40 2.02269 0.00000 0.00000 0.00002 0.00002 2.02270 A41 2.02191 0.00000 0.00000 0.00002 0.00002 2.02193 A42 1.88904 0.00000 0.00000 0.00000 0.00000 1.88904 A43 1.90631 0.00000 0.00000 -0.00001 -0.00001 1.90630 A44 1.89140 0.00000 0.00000 -0.00005 -0.00005 1.89136 A45 1.90836 0.00000 0.00000 0.00006 0.00006 1.90842 A46 1.83783 0.00000 0.00000 -0.00004 -0.00004 1.83779 A47 2.14057 0.00000 0.00000 0.00006 0.00006 2.14063 A48 2.04898 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A49 2.14057 0.00000 0.00000 0.00006 0.00006 2.14063 A50 2.04898 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A51 1.90126 0.00001 0.00000 0.00015 0.00015 1.90142 D1 -0.02366 0.00000 0.00000 -0.00023 -0.00023 -0.02389 D2 2.10245 0.00000 0.00000 -0.00025 -0.00025 2.10220 D3 -2.18615 0.00000 0.00000 -0.00029 -0.00029 -2.18643 D4 3.11784 0.00000 0.00000 -0.00024 -0.00024 3.11760 D5 -1.03923 0.00000 0.00000 -0.00026 -0.00026 -1.03949 D6 0.95536 0.00000 0.00000 -0.00030 -0.00030 0.95506 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D9 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34591 0.00000 0.00000 0.00086 0.00086 0.34677 D12 -1.77597 0.00000 0.00000 0.00105 0.00105 -1.77492 D13 2.50375 0.00000 0.00000 0.00096 0.00096 2.50471 D14 -2.81945 0.00000 0.00000 0.00105 0.00105 -2.81840 D15 1.34186 0.00000 0.00000 0.00124 0.00124 1.34310 D16 -0.66161 0.00000 0.00000 0.00115 0.00115 -0.66046 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.11720 0.00000 0.00000 0.00020 0.00020 3.11739 D19 -3.11719 0.00000 0.00000 -0.00020 -0.00020 -3.11739 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.32762 0.00000 0.00000 -0.00082 -0.00082 -0.32844 D22 -2.92284 0.00000 0.00000 -0.00065 -0.00065 -2.92349 D23 0.85309 0.00000 0.00000 -0.00074 -0.00074 0.85235 D24 1.79481 0.00000 0.00000 -0.00095 -0.00095 1.79386 D25 -0.80041 0.00000 0.00000 -0.00077 -0.00077 -0.80119 D26 2.97552 0.00000 0.00000 -0.00086 -0.00086 2.97466 D27 -2.49245 0.00000 0.00000 -0.00091 -0.00091 -2.49336 D28 1.19552 0.00000 0.00000 -0.00074 -0.00074 1.19478 D29 -1.31173 0.00000 0.00000 -0.00083 -0.00083 -1.31256 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56312 0.00000 0.00000 0.00019 0.00019 -2.56293 D32 2.56312 0.00000 0.00000 -0.00019 -0.00019 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.61263 0.00000 0.00000 0.00002 0.00002 2.61266 D35 0.48527 0.00000 0.00000 0.00007 0.00007 0.48533 D36 -1.50700 0.00000 0.00000 0.00011 0.00011 -1.50688 D37 0.02238 0.00000 0.00000 0.00022 0.00022 0.02260 D38 -2.10499 0.00000 0.00000 0.00027 0.00027 -2.10472 D39 2.18594 0.00000 0.00000 0.00031 0.00031 2.18625 D40 -1.19040 0.00000 0.00000 0.00019 0.00019 -1.19021 D41 2.96542 0.00000 0.00000 0.00024 0.00024 2.96565 D42 0.97316 0.00000 0.00000 0.00028 0.00028 0.97344 D43 2.41136 0.00000 0.00000 0.00014 0.00014 2.41149 D44 -0.03219 0.00000 0.00000 0.00000 0.00000 -0.03220 D45 -0.05737 0.00000 0.00000 0.00002 0.00002 -0.05735 D46 -2.50092 0.00000 0.00000 -0.00012 -0.00012 -2.50104 D47 0.32762 0.00000 0.00000 0.00082 0.00082 0.32844 D48 -1.79481 0.00000 0.00000 0.00095 0.00095 -1.79386 D49 2.49245 0.00000 0.00000 0.00091 0.00091 2.49336 D50 2.92284 0.00000 0.00000 0.00065 0.00065 2.92349 D51 0.80041 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Job cpu time: 0 days 0 hours 49 minutes 38.0 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 01:01:33 2012.