Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/17818/Gau-27291.inp -scrdir=/home/scan-user-1/run/17818/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 27292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 15-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3021530.cx1/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; ---------------------------- [optimising and frequencies] ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -0.9885 1.8935 1.5186 C 0 -0.4125 -2.1202 -1.364 C 0 -1.3708 -1.1076 -0.8135 C 0 -0.7153 0.1848 -0.3444 C 0 0.7915 0.1764 -0.0313 C 0 -1.6532 1.0644 0.4633 C 0 1.5648 -1.1248 -0.2011 C 0 0.8954 -2.1279 -1.0912 C 0 0.3182 1.8865 1.7901 C 0 1.3394 1.0482 1.0846 C 0 0.2738 0.8482 -1.3045 Cl 0 0.2995 2.5935 -1.3795 H 0 -1.6742 2.5358 2.0731 H 0 -0.866 -2.8761 -2.0043 H 0 -1.9134 -1.5745 0.0394 H 0 -2.1444 -0.8638 -1.5721 H 0 -2.4357 0.4416 0.9491 H 0 -2.1965 1.7405 -0.2369 H 0 1.7139 -1.5955 0.7971 H 0 2.5806 -0.8924 -0.5851 H 0 1.5588 -2.8902 -1.4985 H 0 0.733 2.523 2.573 H 0 1.8576 0.4185 1.8404 H 0 2.1233 1.7173 0.6598 H 0 0.4748 0.4113 -2.2861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4976 estimate D2E/DX2 ! ! R2 R(1,9) 1.3346 estimate D2E/DX2 ! ! R3 R(1,13) 1.091 estimate D2E/DX2 ! ! R4 R(2,3) 1.4989 estimate D2E/DX2 ! ! R5 R(2,8) 1.3361 estimate D2E/DX2 ! ! R6 R(2,14) 1.0895 estimate D2E/DX2 ! ! R7 R(3,4) 1.5232 estimate D2E/DX2 ! ! R8 R(3,15) 1.1135 estimate D2E/DX2 ! ! R9 R(3,16) 1.1106 estimate D2E/DX2 ! ! R10 R(4,5) 1.539 estimate D2E/DX2 ! ! R11 R(4,6) 1.5185 estimate D2E/DX2 ! ! R12 R(4,11) 1.5298 estimate D2E/DX2 ! ! R13 R(5,7) 1.5231 estimate D2E/DX2 ! ! R14 R(5,10) 1.5184 estimate D2E/DX2 ! ! R15 R(5,11) 1.5298 estimate D2E/DX2 ! ! R16 R(6,17) 1.1118 estimate D2E/DX2 ! ! R17 R(6,18) 1.1147 estimate D2E/DX2 ! ! R18 R(7,8) 1.4989 estimate D2E/DX2 ! ! R19 R(7,19) 1.1136 estimate D2E/DX2 ! ! R20 R(7,20) 1.1105 estimate D2E/DX2 ! ! R21 R(8,21) 1.0895 estimate D2E/DX2 ! ! R22 R(9,10) 1.4978 estimate D2E/DX2 ! ! R23 R(9,22) 1.0909 estimate D2E/DX2 ! ! R24 R(10,23) 1.1119 estimate D2E/DX2 ! ! R25 R(10,24) 1.1147 estimate D2E/DX2 ! ! R26 R(11,12) 1.7471 estimate D2E/DX2 ! ! R27 R(11,25) 1.0931 estimate D2E/DX2 ! ! A1 A(6,1,9) 125.0989 estimate D2E/DX2 ! ! A2 A(6,1,13) 113.8987 estimate D2E/DX2 ! ! A3 A(9,1,13) 121.002 estimate D2E/DX2 ! ! A4 A(3,2,8) 123.6938 estimate D2E/DX2 ! ! A5 A(3,2,14) 114.7351 estimate D2E/DX2 ! ! A6 A(8,2,14) 121.5649 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.2788 estimate D2E/DX2 ! ! A8 A(2,3,15) 108.0345 estimate D2E/DX2 ! ! A9 A(2,3,16) 110.0461 estimate D2E/DX2 ! ! A10 A(4,3,15) 109.2442 estimate D2E/DX2 ! ! A11 A(4,3,16) 108.8976 estimate D2E/DX2 ! ! A12 A(15,3,16) 106.0111 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.6444 estimate D2E/DX2 ! ! A14 A(3,4,6) 112.9242 estimate D2E/DX2 ! ! A15 A(3,4,11) 116.9312 estimate D2E/DX2 ! ! A16 A(5,4,6) 119.9791 estimate D2E/DX2 ! ! A17 A(6,4,11) 118.8156 estimate D2E/DX2 ! ! A18 A(4,5,7) 118.624 estimate D2E/DX2 ! ! A19 A(4,5,10) 119.9786 estimate D2E/DX2 ! ! A20 A(7,5,10) 112.9067 estimate D2E/DX2 ! ! A21 A(7,5,11) 117.012 estimate D2E/DX2 ! ! A22 A(10,5,11) 118.7914 estimate D2E/DX2 ! ! A23 A(1,6,4) 114.9207 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.3359 estimate D2E/DX2 ! ! A25 A(1,6,18) 108.8545 estimate D2E/DX2 ! ! A26 A(4,6,17) 110.0377 estimate D2E/DX2 ! ! A27 A(4,6,18) 108.558 estimate D2E/DX2 ! ! A28 A(17,6,18) 105.7348 estimate D2E/DX2 ! ! A29 A(5,7,8) 114.2794 estimate D2E/DX2 ! ! A30 A(5,7,19) 109.216 estimate D2E/DX2 ! ! A31 A(5,7,20) 108.9147 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.0122 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.0728 estimate D2E/DX2 ! ! A34 A(19,7,20) 106.0168 estimate D2E/DX2 ! ! A35 A(2,8,7) 123.6822 estimate D2E/DX2 ! ! A36 A(2,8,21) 121.584 estimate D2E/DX2 ! ! A37 A(7,8,21) 114.7277 estimate D2E/DX2 ! ! A38 A(1,9,10) 125.0758 estimate D2E/DX2 ! ! A39 A(1,9,22) 121.0108 estimate D2E/DX2 ! ! A40 A(10,9,22) 113.9128 estimate D2E/DX2 ! ! A41 A(5,10,9) 114.9297 estimate D2E/DX2 ! ! A42 A(5,10,23) 110.0335 estimate D2E/DX2 ! ! A43 A(5,10,24) 108.5613 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.334 estimate D2E/DX2 ! ! A45 A(9,10,24) 108.8451 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.7374 estimate D2E/DX2 ! ! A47 A(4,11,12) 118.0126 estimate D2E/DX2 ! ! A48 A(4,11,25) 120.6081 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.9974 estimate D2E/DX2 ! ! A50 A(5,11,25) 120.6389 estimate D2E/DX2 ! ! A51 A(12,11,25) 110.9792 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -1.0855 estimate D2E/DX2 ! ! D2 D(9,1,6,17) 122.4193 estimate D2E/DX2 ! ! D3 D(9,1,6,18) -123.0574 estimate D2E/DX2 ! ! D4 D(13,1,6,4) 178.6665 estimate D2E/DX2 ! ! D5 D(13,1,6,17) -57.8287 estimate D2E/DX2 ! ! D6 D(13,1,6,18) 56.6947 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.0094 estimate D2E/DX2 ! ! D8 D(6,1,9,22) 179.7207 estimate D2E/DX2 ! ! D9 D(13,1,9,10) -179.7261 estimate D2E/DX2 ! ! D10 D(13,1,9,22) -0.0148 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 21.1422 estimate D2E/DX2 ! ! D12 D(8,2,3,15) -100.6688 estimate D2E/DX2 ! ! D13 D(8,2,3,16) 144.017 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -159.7536 estimate D2E/DX2 ! ! D15 D(14,2,3,15) 78.4354 estimate D2E/DX2 ! ! D16 D(14,2,3,16) -36.8788 estimate D2E/DX2 ! ! D17 D(3,2,8,7) 0.0013 estimate D2E/DX2 ! ! D18 D(3,2,8,21) 179.0494 estimate D2E/DX2 ! ! D19 D(14,2,8,7) -179.0438 estimate D2E/DX2 ! ! D20 D(14,2,8,21) 0.0043 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -19.9415 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -168.0659 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 48.629 estimate D2E/DX2 ! ! D24 D(15,3,4,5) 101.2031 estimate D2E/DX2 ! ! D25 D(15,3,4,6) -46.9213 estimate D2E/DX2 ! ! D26 D(15,3,4,11) 169.7736 estimate D2E/DX2 ! ! D27 D(16,3,4,5) -143.4371 estimate D2E/DX2 ! ! D28 D(16,3,4,6) 68.4384 estimate D2E/DX2 ! ! D29 D(16,3,4,11) -74.8666 estimate D2E/DX2 ! ! D30 D(3,4,5,7) -0.1067 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -145.8719 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 145.7343 estimate D2E/DX2 ! ! D33 D(6,4,5,10) -0.0309 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 148.6906 estimate D2E/DX2 ! ! D35 D(3,4,6,17) 26.096 estimate D2E/DX2 ! ! D36 D(3,4,6,18) -89.1772 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 1.0364 estimate D2E/DX2 ! ! D38 D(5,4,6,17) -121.5582 estimate D2E/DX2 ! ! D39 D(5,4,6,18) 123.1686 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -68.7574 estimate D2E/DX2 ! ! D41 D(11,4,6,17) 168.648 estimate D2E/DX2 ! ! D42 D(11,4,6,18) 53.3748 estimate D2E/DX2 ! ! D43 D(3,4,11,12) 142.928 estimate D2E/DX2 ! ! D44 D(3,4,11,25) 1.1229 estimate D2E/DX2 ! ! D45 D(6,4,11,12) 1.841 estimate D2E/DX2 ! ! D46 D(6,4,11,25) -139.9641 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 20.1014 estimate D2E/DX2 ! ! D48 D(4,5,7,19) -100.9939 estimate D2E/DX2 ! ! D49 D(4,5,7,20) 143.6454 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 168.1609 estimate D2E/DX2 ! ! D51 D(10,5,7,19) 47.0655 estimate D2E/DX2 ! ! D52 D(10,5,7,20) -68.2951 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -48.4897 estimate D2E/DX2 ! ! D54 D(11,5,7,19) -169.585 estimate D2E/DX2 ! ! D55 D(11,5,7,20) 75.0544 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -0.9881 estimate D2E/DX2 ! ! D57 D(4,5,10,23) 121.6073 estimate D2E/DX2 ! ! D58 D(4,5,10,24) -123.1168 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -148.5692 estimate D2E/DX2 ! ! D60 D(7,5,10,23) -25.9738 estimate D2E/DX2 ! ! D61 D(7,5,10,24) 89.3021 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 68.7916 estimate D2E/DX2 ! ! D63 D(11,5,10,23) -168.613 estimate D2E/DX2 ! ! D64 D(11,5,10,24) -53.3371 estimate D2E/DX2 ! ! D65 D(7,5,11,12) -142.9644 estimate D2E/DX2 ! ! D66 D(7,5,11,25) -1.1344 estimate D2E/DX2 ! ! D67 D(10,5,11,12) -1.8246 estimate D2E/DX2 ! ! D68 D(10,5,11,25) 140.0055 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -21.1989 estimate D2E/DX2 ! ! D70 D(5,7,8,21) 159.6938 estimate D2E/DX2 ! ! D71 D(19,7,8,2) 100.56 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -78.5473 estimate D2E/DX2 ! ! D73 D(20,7,8,2) -144.1172 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 36.7755 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 1.0576 estimate D2E/DX2 ! ! D76 D(1,9,10,23) -122.4467 estimate D2E/DX2 ! ! D77 D(1,9,10,24) 123.0328 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -178.6717 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 57.824 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -56.6965 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 -0.988500 1.893500 1.518600 2 6 0 -0.412500 -2.120200 -1.364000 3 6 0 -1.370800 -1.107600 -0.813500 4 6 0 -0.715300 0.184800 -0.344400 5 6 0 0.791500 0.176400 -0.031300 6 6 0 -1.653200 1.064400 0.463300 7 6 0 1.564800 -1.124800 -0.201100 8 6 0 0.895400 -2.127900 -1.091200 9 6 0 0.318200 1.886500 1.790100 10 6 0 1.339400 1.048200 1.084600 11 6 0 0.273800 0.848200 -1.304500 12 17 0 0.299500 2.593500 -1.379500 13 1 0 -1.674200 2.535800 2.073100 14 1 0 -0.866000 -2.876100 -2.004300 15 1 0 -1.913400 -1.574500 0.039400 16 1 0 -2.144400 -0.863800 -1.572100 17 1 0 -2.435700 0.441600 0.949100 18 1 0 -2.196500 1.740500 -0.236900 19 1 0 1.713900 -1.595500 0.797100 20 1 0 2.580600 -0.892400 -0.585100 21 1 0 1.558800 -2.890200 -1.498500 22 1 0 0.733000 2.523000 2.573000 23 1 0 1.857600 0.418500 1.840400 24 1 0 2.123300 1.717300 0.659800 25 1 0 0.474800 0.411300 -2.286100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.975032 0.000000 3 C 3.819875 1.498916 0.000000 4 C 2.542649 2.538562 1.523165 0.000000 5 C 2.918736 2.915489 2.633635 1.539009 0.000000 6 C 1.497628 3.875569 2.535262 1.518464 2.647590 7 C 4.311246 2.500575 2.998846 2.633333 1.523137 8 C 5.150902 1.336069 2.500758 2.915587 2.538500 9 C 1.334626 5.151302 4.312318 2.918903 2.542824 10 C 2.514360 4.370761 3.949106 2.647507 1.518375 11 C 3.264345 3.047285 2.602104 1.529775 1.529826 12 Cl 3.247757 4.767195 4.099805 2.811243 2.811064 13 H 1.090965 5.923165 4.658205 3.505852 4.009357 14 H 5.930844 1.089510 2.190986 3.485267 3.994720 15 H 3.882074 2.126034 1.113485 2.162841 3.222908 16 H 4.300144 2.149727 1.110572 2.156186 3.474995 17 H 2.127612 4.000824 2.576973 2.167686 3.383243 18 H 2.136458 4.399774 3.020914 2.150747 3.378879 19 H 4.471761 3.076888 3.513894 3.220792 2.162567 20 H 4.992521 3.327586 3.963842 3.475810 2.156364 21 H 6.202855 2.120616 3.497062 3.994885 3.485034 22 H 2.114614 6.194469 5.392181 4.009486 3.506042 23 H 3.221718 4.676166 4.449127 3.383457 2.167589 24 H 3.232937 5.025182 4.728574 3.378554 2.150740 25 H 4.337500 2.836558 2.807463 2.288633 2.289017 6 7 8 9 10 6 C 0.000000 7 C 3.948360 0.000000 8 C 4.370653 1.498861 0.000000 9 C 2.514491 3.819269 4.974983 0.000000 10 C 3.056457 2.534908 3.875416 1.497774 0.000000 11 C 2.623964 2.603248 3.047795 3.264443 2.623605 12 Cl 3.089838 4.100654 4.767581 3.247547 3.088872 13 H 2.181035 5.391020 6.194008 2.114554 3.503123 14 H 4.715535 3.496766 2.120397 6.203399 5.459416 15 H 2.685366 3.515387 3.077964 4.474764 4.307169 16 H 2.846416 3.963070 3.327100 4.993289 4.780237 17 H 1.111840 4.447535 4.675616 3.221643 3.825925 18 H 1.114705 4.728488 5.025355 3.233228 3.837738 19 H 4.303935 1.113639 2.125810 3.880509 2.685527 20 H 4.780510 1.110547 2.149999 4.299106 2.845067 21 H 5.459347 2.190872 1.089538 5.930501 4.715033 22 H 3.503184 4.657678 5.923142 1.090928 2.181305 23 H 3.826135 2.575894 4.000533 2.127747 1.111884 24 H 3.837557 3.021689 4.399921 2.136491 1.114742 25 H 3.537531 2.809791 2.837645 4.337758 3.537625 11 12 13 14 15 11 C 0.000000 12 Cl 1.747100 0.000000 13 H 4.248633 3.977344 0.000000 14 H 3.957180 5.627192 6.824005 0.000000 15 H 3.529786 4.927720 4.592137 2.639682 0.000000 16 H 2.974936 4.238238 5.006581 2.422902 1.776341 17 H 3.547595 4.187406 2.495783 4.711015 2.272666 18 H 2.835199 2.874571 2.498279 5.119270 3.338519 19 H 3.530195 4.928066 5.493181 4.017918 3.705652 20 H 2.978011 4.240989 6.076340 4.222351 4.588169 21 H 3.957840 5.627696 7.256038 2.477032 4.019002 22 H 4.248626 3.976826 2.458592 7.256635 5.496551 23 H 3.547317 4.186413 4.124405 5.749270 4.629913 24 H 2.834512 2.872754 4.133808 6.093658 5.245550 25 H 1.093079 2.369525 5.304180 3.561482 3.880058 16 17 18 19 20 16 H 0.000000 17 H 2.854010 0.000000 18 H 2.927089 1.775093 0.000000 19 H 4.586390 4.625155 5.243022 0.000000 20 H 4.827071 5.412633 5.465720 1.776512 0.000000 21 H 4.222014 5.748710 6.094038 2.640092 2.422722 22 H 6.077146 4.124310 4.133983 4.591081 5.005215 23 H 5.413451 4.384903 4.743267 2.272734 2.850305 24 H 5.464130 4.742951 4.411948 3.340824 2.927359 25 H 2.999314 4.351833 3.619646 3.881847 3.004568 21 22 23 24 25 21 H 0.000000 22 H 6.823620 0.000000 23 H 4.710099 2.496067 0.000000 24 H 5.119177 2.498484 1.775189 0.000000 25 H 3.563043 5.304413 4.352033 3.619602 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 1.973330 -0.659117 -1.369798 2 6 0 -2.793722 -0.667983 0.053607 3 6 0 -1.597982 -1.497690 -0.304919 4 6 0 -0.267273 -0.768451 -0.172799 5 6 0 -0.267127 0.770529 -0.163363 6 6 0 0.886595 -1.523427 -0.808669 7 6 0 -1.597691 1.501113 -0.289032 8 6 0 -2.793641 0.668067 0.060713 9 6 0 1.973718 0.675483 -1.361500 10 6 0 0.887164 1.532968 -0.789272 11 6 0 -0.020922 -0.007000 1.130931 12 17 0 1.596985 -0.010818 1.790265 13 1 0 2.804332 -1.218604 -1.801786 14 1 0 -3.688132 -1.239563 0.299287 15 1 0 -1.722691 -1.846426 -1.355005 16 1 0 -1.569353 -2.414620 0.321012 17 1 0 0.509238 -2.182316 -1.620860 18 1 0 1.327195 -2.206231 -0.045637 19 1 0 -1.721763 1.859178 -1.336213 20 1 0 -1.569315 2.412391 0.345070 21 1 0 -3.687804 1.237434 0.312483 22 1 0 2.805052 1.239939 -1.786231 23 1 0 0.510174 2.202498 -1.592947 24 1 0 1.328143 2.205626 -0.017444 25 1 0 -0.768512 -0.012340 1.928366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673481 0.7208874 0.7019264 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 815.2511777461 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.147989971 A.U. after 13 cycles Convg = 0.4835D-08 -V/T = 2.0064 ********************************************************************** 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 -- -101.52767 -10.23632 -10.20662 -10.20642 -10.19509 Alpha occ. eigenvalues -- -10.19508 -10.19028 -10.19027 -10.18722 -10.18636 Alpha occ. eigenvalues -- -10.17829 -10.17742 -9.44458 -7.20842 -7.19878 Alpha occ. eigenvalues -- -7.19857 -0.90601 -0.82809 -0.80083 -0.77336 Alpha occ. eigenvalues -- -0.76314 -0.71616 -0.66866 -0.64110 -0.58862 Alpha occ. eigenvalues -- -0.56408 -0.50982 -0.50312 -0.47455 -0.47268 Alpha occ. eigenvalues -- -0.46385 -0.44282 -0.43815 -0.42739 -0.39928 Alpha occ. eigenvalues -- -0.39605 -0.38144 -0.37761 -0.37299 -0.35903 Alpha occ. eigenvalues -- -0.35672 -0.33526 -0.30284 -0.29801 -0.27225 Alpha occ. eigenvalues -- -0.25378 -0.24119 -0.23043 Alpha virt. eigenvalues -- 0.01738 0.03629 0.05118 0.08665 0.09902 Alpha virt. eigenvalues -- 0.11052 0.11905 0.12053 0.13818 0.15303 Alpha virt. eigenvalues -- 0.15616 0.16004 0.17335 0.18558 0.18798 Alpha virt. eigenvalues -- 0.19739 0.20620 0.21254 0.22148 0.23334 Alpha virt. eigenvalues -- 0.25608 0.26982 0.27622 0.27853 0.30211 Alpha virt. eigenvalues -- 0.34433 0.40305 0.41503 0.43419 0.46139 Alpha virt. eigenvalues -- 0.46351 0.49218 0.49836 0.50327 0.51066 Alpha virt. eigenvalues -- 0.51942 0.52548 0.55168 0.56423 0.57670 Alpha virt. eigenvalues -- 0.58515 0.59779 0.60170 0.61358 0.63145 Alpha virt. eigenvalues -- 0.64390 0.65318 0.66703 0.67063 0.67961 Alpha virt. eigenvalues -- 0.69048 0.70091 0.70336 0.70387 0.74416 Alpha virt. eigenvalues -- 0.78210 0.79427 0.80194 0.80305 0.83875 Alpha virt. eigenvalues -- 0.84444 0.84786 0.85157 0.86570 0.87704 Alpha virt. eigenvalues -- 0.88187 0.88597 0.89930 0.90701 0.91776 Alpha virt. eigenvalues -- 0.92210 0.93104 0.93907 0.93963 0.95063 Alpha virt. eigenvalues -- 0.96612 0.98431 0.99877 1.01421 1.08058 Alpha virt. eigenvalues -- 1.09746 1.11102 1.12242 1.12280 1.13490 Alpha virt. eigenvalues -- 1.19406 1.20604 1.22724 1.30277 1.30793 Alpha virt. eigenvalues -- 1.33230 1.37213 1.41260 1.42949 1.46337 Alpha virt. eigenvalues -- 1.50646 1.52610 1.59156 1.65261 1.65562 Alpha virt. eigenvalues -- 1.68690 1.72258 1.73905 1.75520 1.76338 Alpha virt. eigenvalues -- 1.77421 1.80440 1.80979 1.83136 1.84790 Alpha virt. eigenvalues -- 1.86114 1.87783 1.87823 1.88693 1.89543 Alpha virt. eigenvalues -- 1.90994 1.92870 1.98052 1.98351 1.99608 Alpha virt. eigenvalues -- 2.00392 2.04128 2.04406 2.09714 2.10474 Alpha virt. eigenvalues -- 2.13172 2.14870 2.16099 2.17700 2.18112 Alpha virt. eigenvalues -- 2.19508 2.21115 2.22776 2.23269 2.27563 Alpha virt. eigenvalues -- 2.28423 2.33937 2.33941 2.36458 2.39185 Alpha virt. eigenvalues -- 2.40272 2.40631 2.41998 2.44819 2.45533 Alpha virt. eigenvalues -- 2.45911 2.46970 2.48792 2.52464 2.53363 Alpha virt. eigenvalues -- 2.55742 2.55950 2.56846 2.58504 2.63250 Alpha virt. eigenvalues -- 2.63468 2.64445 2.66419 2.68018 2.68062 Alpha virt. eigenvalues -- 2.71954 2.76899 2.77706 2.77956 2.78500 Alpha virt. eigenvalues -- 2.81194 2.82627 2.83447 2.88665 2.90570 Alpha virt. eigenvalues -- 2.91936 2.96295 2.97799 3.09555 3.17057 Alpha virt. eigenvalues -- 3.20633 3.24401 3.26954 3.27170 3.29179 Alpha virt. eigenvalues -- 3.31014 3.32269 3.36814 3.40679 3.42658 Alpha virt. eigenvalues -- 3.45084 3.46127 3.61814 3.63884 4.12446 Alpha virt. eigenvalues -- 4.21433 4.28512 4.34834 4.35967 4.40833 Alpha virt. eigenvalues -- 4.50563 4.50895 4.57669 4.70991 4.71139 Alpha virt. eigenvalues -- 4.90273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814448 -0.000133 0.002695 -0.034445 -0.008002 0.367255 2 C -0.000133 4.846872 0.372142 -0.035749 -0.013609 0.003922 3 C 0.002695 0.372142 4.944149 0.376535 -0.031231 -0.032488 4 C -0.034445 -0.035749 0.376535 5.034429 0.344043 0.374539 5 C -0.008002 -0.013609 -0.031231 0.344043 5.034086 -0.033962 6 C 0.367255 0.003922 -0.032488 0.374539 -0.033962 4.971247 7 C 0.000385 -0.045453 -0.025387 -0.031172 0.376650 0.002316 8 C -0.000018 0.692782 -0.045437 -0.013664 -0.035805 0.000590 9 C 0.706111 -0.000018 0.000386 -0.007980 -0.034435 -0.039582 10 C -0.039570 0.000588 0.002322 -0.033979 0.374483 -0.029705 11 C -0.003519 -0.003567 -0.029057 0.175325 0.175405 -0.027001 12 Cl -0.005840 0.000077 0.002629 -0.053196 -0.053206 -0.006297 13 H 0.368994 0.000002 -0.000127 0.004590 0.000111 -0.053284 14 H 0.000002 0.370449 -0.049974 0.004268 0.000060 -0.000150 15 H 0.000189 -0.036884 0.368734 -0.033059 -0.003490 -0.009603 16 H -0.000014 -0.032912 0.365786 -0.036028 0.005375 -0.001330 17 H -0.034216 0.000345 -0.007432 -0.040983 0.000081 0.372606 18 H -0.035171 -0.000140 -0.000798 -0.029974 0.003915 0.360708 19 H 0.000031 -0.004698 0.001581 -0.003527 -0.033004 0.000157 20 H -0.000010 0.002927 0.000284 0.005380 -0.036055 -0.000123 21 H 0.000000 -0.038187 0.005916 0.000058 0.004268 0.000004 22 H -0.036246 0.000000 0.000000 0.000111 0.004588 0.006311 23 H 0.000139 -0.000005 0.000033 0.000087 -0.041042 0.000739 24 H -0.000756 -0.000013 -0.000150 0.003914 -0.029924 0.000585 25 H -0.000158 0.005839 -0.006433 -0.027132 -0.027088 0.001246 7 8 9 10 11 12 1 C 0.000385 -0.000018 0.706111 -0.039570 -0.003519 -0.005840 2 C -0.045453 0.692782 -0.000018 0.000588 -0.003567 0.000077 3 C -0.025387 -0.045437 0.000386 0.002322 -0.029057 0.002629 4 C -0.031172 -0.013664 -0.007980 -0.033979 0.175325 -0.053196 5 C 0.376650 -0.035805 -0.034435 0.374483 0.175405 -0.053206 6 C 0.002316 0.000590 -0.039582 -0.029705 -0.027001 -0.006297 7 C 4.944076 0.372139 0.002688 -0.032477 -0.029095 0.002629 8 C 0.372139 4.846894 -0.000133 0.003933 -0.003529 0.000075 9 C 0.002688 -0.000133 4.814535 0.367204 -0.003532 -0.005864 10 C -0.032477 0.003933 0.367204 4.971466 -0.026974 -0.006318 11 C -0.029095 -0.003529 -0.003532 -0.026974 5.411026 0.239700 12 Cl 0.002629 0.000075 -0.005864 -0.006318 0.239700 16.960857 13 H 0.000000 0.000000 -0.036260 0.006313 -0.000022 0.000156 14 H 0.005919 -0.038194 0.000000 0.000004 0.000161 0.000004 15 H 0.001570 -0.004662 0.000030 0.000156 0.006137 -0.000140 16 H 0.000287 0.002911 -0.000010 -0.000123 -0.009335 0.000322 17 H 0.000034 -0.000005 0.000133 0.000740 0.005195 0.000303 18 H -0.000150 -0.000013 -0.000749 0.000583 -0.014255 0.007500 19 H 0.368669 -0.036921 0.000188 -0.009603 0.006138 -0.000140 20 H 0.365796 -0.032895 -0.000013 -0.001349 -0.009277 0.000319 21 H -0.049980 0.370453 0.000002 -0.000151 0.000164 0.000004 22 H -0.000127 0.000002 0.369002 -0.053267 -0.000023 0.000157 23 H -0.007425 0.000348 -0.034217 0.372624 0.005196 0.000306 24 H -0.000800 -0.000142 -0.035177 0.360670 -0.014269 0.007506 25 H -0.006413 0.005826 -0.000158 0.001245 0.385313 -0.047158 13 14 15 16 17 18 1 C 0.368994 0.000002 0.000189 -0.000014 -0.034216 -0.035171 2 C 0.000002 0.370449 -0.036884 -0.032912 0.000345 -0.000140 3 C -0.000127 -0.049974 0.368734 0.365786 -0.007432 -0.000798 4 C 0.004590 0.004268 -0.033059 -0.036028 -0.040983 -0.029974 5 C 0.000111 0.000060 -0.003490 0.005375 0.000081 0.003915 6 C -0.053284 -0.000150 -0.009603 -0.001330 0.372606 0.360708 7 C 0.000000 0.005919 0.001570 0.000287 0.000034 -0.000150 8 C 0.000000 -0.038194 -0.004662 0.002911 -0.000005 -0.000013 9 C -0.036260 0.000000 0.000030 -0.000010 0.000133 -0.000749 10 C 0.006313 0.000004 0.000156 -0.000123 0.000740 0.000583 11 C -0.000022 0.000161 0.006137 -0.009335 0.005195 -0.014255 12 Cl 0.000156 0.000004 -0.000140 0.000322 0.000303 0.007500 13 H 0.646010 0.000000 -0.000021 0.000005 -0.001584 -0.001355 14 H 0.000000 0.638418 0.001805 -0.004990 -0.000007 0.000005 15 H -0.000021 0.001805 0.630852 -0.041170 0.007017 -0.000224 16 H 0.000005 -0.004990 -0.041170 0.643932 -0.000389 0.001975 17 H -0.001584 -0.000007 0.007017 -0.000389 0.634639 -0.039411 18 H -0.001355 0.000005 -0.000224 0.001975 -0.039411 0.627413 19 H 0.000000 -0.000171 0.000277 -0.000051 -0.000014 0.000000 20 H 0.000000 -0.000141 -0.000051 0.000041 0.000000 0.000005 21 H 0.000000 -0.009117 -0.000171 -0.000141 0.000000 0.000000 22 H -0.009790 0.000000 0.000000 0.000000 -0.000147 -0.000136 23 H -0.000147 0.000000 -0.000013 0.000000 0.000048 -0.000026 24 H -0.000136 0.000000 0.000001 0.000005 -0.000026 0.000140 25 H 0.000005 -0.000153 0.000177 0.001218 -0.000051 0.000451 19 20 21 22 23 24 1 C 0.000031 -0.000010 0.000000 -0.036246 0.000139 -0.000756 2 C -0.004698 0.002927 -0.038187 0.000000 -0.000005 -0.000013 3 C 0.001581 0.000284 0.005916 0.000000 0.000033 -0.000150 4 C -0.003527 0.005380 0.000058 0.000111 0.000087 0.003914 5 C -0.033004 -0.036055 0.004268 0.004588 -0.041042 -0.029924 6 C 0.000157 -0.000123 0.000004 0.006311 0.000739 0.000585 7 C 0.368669 0.365796 -0.049980 -0.000127 -0.007425 -0.000800 8 C -0.036921 -0.032895 0.370453 0.000002 0.000348 -0.000142 9 C 0.000188 -0.000013 0.000002 0.369002 -0.034217 -0.035177 10 C -0.009603 -0.001349 -0.000151 -0.053267 0.372624 0.360670 11 C 0.006138 -0.009277 0.000164 -0.000023 0.005196 -0.014269 12 Cl -0.000140 0.000319 0.000004 0.000157 0.000306 0.007506 13 H 0.000000 0.000000 0.000000 -0.009790 -0.000147 -0.000136 14 H -0.000171 -0.000141 -0.009117 0.000000 0.000000 0.000000 15 H 0.000277 -0.000051 -0.000171 0.000000 -0.000013 0.000001 16 H -0.000051 0.000041 -0.000141 0.000000 0.000000 0.000005 17 H -0.000014 0.000000 0.000000 -0.000147 0.000048 -0.000026 18 H 0.000000 0.000005 0.000000 -0.000136 -0.000026 0.000140 19 H 0.630923 -0.041165 0.001822 -0.000021 0.007000 -0.000221 20 H -0.041165 0.643945 -0.005009 0.000005 -0.000387 0.001974 21 H 0.001822 -0.005009 0.638406 0.000000 -0.000007 0.000005 22 H -0.000021 0.000005 0.000000 0.645933 -0.001584 -0.001348 23 H 0.007000 -0.000387 -0.000007 -0.001584 0.634657 -0.039379 24 H -0.000221 0.001974 0.000005 -0.001348 -0.039379 0.627349 25 H 0.000175 0.001207 -0.000153 0.000005 -0.000051 0.000451 25 1 C -0.000158 2 C 0.005839 3 C -0.006433 4 C -0.027132 5 C -0.027088 6 C 0.001246 7 C -0.006413 8 C 0.005826 9 C -0.000158 10 C 0.001245 11 C 0.385313 12 Cl -0.047158 13 H 0.000005 14 H -0.000153 15 H 0.000177 16 H 0.001218 17 H -0.000051 18 H 0.000451 19 H 0.000175 20 H 0.001207 21 H -0.000153 22 H 0.000005 23 H -0.000051 24 H 0.000451 25 H 0.562965 Mulliken atomic charges: 1 1 C -0.062151 2 C -0.084578 3 C -0.214678 4 C 0.057606 5 C 0.057789 6 C -0.228699 7 C -0.214677 8 C -0.084538 9 C -0.062154 10 C -0.228816 11 C -0.236305 12 Cl -0.044385 13 H 0.076540 14 H 0.081805 15 H 0.112544 16 H 0.104636 17 H 0.103125 18 H 0.119708 19 H 0.112574 20 H 0.104590 21 H 0.081815 22 H 0.076574 23 H 0.103106 24 H 0.119742 25 H 0.148827 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C -0.002773 3 C 0.002502 4 C 0.057606 5 C 0.057789 6 C -0.005866 7 C 0.002487 8 C -0.002723 9 C 0.014420 10 C -0.005968 11 C -0.087478 12 Cl -0.044385 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2004.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5661 Y= 0.0066 Z= -1.1946 Tot= 1.9697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0749 YY= -73.7731 ZZ= -81.2168 XY= 0.0228 XZ= -3.4617 YZ= 0.0433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3866 YY= 3.9152 ZZ= -3.5286 XY= 0.0228 XZ= -3.4617 YZ= 0.0433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8324 YYY= 0.0290 ZZZ= 5.9871 XYY= 0.3031 XXY= 0.0064 XXZ= 0.3450 XZZ= -0.7033 YZZ= -0.0643 YYZ= -1.5515 XYZ= 0.0126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1420.1814 YYYY= -641.4297 ZZZZ= -630.0012 XXXY= 0.0680 XXXZ= -10.3472 YYYX= 0.0300 YYYZ= -0.1135 ZZZX= 9.2510 ZZZY= 0.1673 XXYY= -329.0377 XXZZ= -347.9587 YYZZ= -203.8675 XXYZ= 0.1194 YYXZ= -2.2309 ZZXY= -0.0727 N-N= 8.152511777461D+02 E-N=-3.711983490862D+03 KE= 8.814877415607D+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 -0.001230450 0.002472166 0.005186588 2 6 -0.000582577 -0.003044963 -0.003860476 3 6 -0.004963224 -0.000984843 -0.000491956 4 6 0.007016104 -0.003271168 -0.001451458 5 6 -0.005950221 -0.003290582 -0.004118812 6 6 -0.006040761 0.005014214 -0.002896445 7 6 0.004715687 -0.001055323 0.001622333 8 6 0.002073973 -0.003017392 -0.003334020 9 6 -0.000897076 0.002372000 0.005126704 10 6 0.006771274 0.005023659 -0.000118718 11 6 -0.002852743 -0.016143246 0.013336205 12 17 0.002474279 0.018834286 -0.011417470 13 1 0.004158144 0.000480487 0.001597045 14 1 0.004403452 -0.001789617 0.000300863 15 1 0.002633032 0.004721566 -0.005708635 16 1 0.003602795 -0.002485449 0.005080672 17 1 0.006150408 0.003096403 -0.004780487 18 1 0.002301254 -0.005178988 0.006153964 19 1 -0.000032713 0.004785515 -0.006343858 20 1 -0.005370133 -0.002436362 0.003178801 21 1 -0.004218828 -0.001741563 -0.001494628 22 1 -0.004434565 0.000522412 -0.000174686 23 1 -0.003713315 0.003175385 -0.006838193 24 1 -0.004636442 -0.005166864 0.004720867 25 1 -0.001377356 -0.000891733 0.006725800 ------------------------------------------------------------------- Cartesian Forces: Max 0.018834286 RMS 0.005166775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019346956 RMS 0.003523852 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. Eigenvalues --- 0.00633 0.00669 0.00897 0.01067 0.01448 Eigenvalues --- 0.01462 0.01710 0.01769 0.01917 0.01969 Eigenvalues --- 0.02556 0.02733 0.03103 0.03650 0.03951 Eigenvalues --- 0.04096 0.04175 0.05492 0.05713 0.05764 Eigenvalues --- 0.05787 0.06977 0.09327 0.09688 0.09709 Eigenvalues --- 0.09840 0.09843 0.09919 0.10130 0.10288 Eigenvalues --- 0.11287 0.11288 0.14294 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.17966 0.18374 0.18699 Eigenvalues --- 0.21616 0.21866 0.21993 0.22750 0.28533 Eigenvalues --- 0.28699 0.29495 0.29666 0.30088 0.30770 Eigenvalues --- 0.31584 0.31975 0.32066 0.32103 0.32107 Eigenvalues --- 0.32117 0.32218 0.32234 0.32401 0.32406 Eigenvalues --- 0.32540 0.32542 0.34459 0.34701 0.34706 Eigenvalues --- 0.34866 0.34869 0.55184 0.556761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03149425D-02 EMin= 6.32855169D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04627869 RMS(Int)= 0.00181364 Iteration 2 RMS(Cart)= 0.00192012 RMS(Int)= 0.00030357 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00030355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83011 0.00553 0.00000 0.01324 0.01328 2.84339 R2 2.52208 -0.00375 0.00000 -0.00944 -0.00939 2.51269 R3 2.06162 -0.00152 0.00000 -0.00425 -0.00425 2.05738 R4 2.83254 0.00424 0.00000 0.01557 0.01546 2.84800 R5 2.52481 -0.00497 0.00000 -0.00542 -0.00563 2.51918 R6 2.05887 -0.00077 0.00000 -0.00214 -0.00214 2.05674 R7 2.87837 0.00464 0.00000 0.01221 0.01231 2.89068 R8 2.10418 -0.00764 0.00000 -0.02297 -0.02297 2.08121 R9 2.09868 -0.00652 0.00000 -0.01943 -0.01943 2.07925 R10 2.90831 -0.00666 0.00000 -0.01587 -0.01661 2.89169 R11 2.86948 0.00475 0.00000 0.01803 0.01800 2.88748 R12 2.89086 -0.00367 0.00000 -0.01510 -0.01465 2.87621 R13 2.87831 0.00463 0.00000 0.01217 0.01227 2.89058 R14 2.86931 0.00481 0.00000 0.01821 0.01818 2.88749 R15 2.89095 -0.00368 0.00000 -0.01515 -0.01471 2.87624 R16 2.10107 -0.00815 0.00000 -0.02437 -0.02437 2.07671 R17 2.10649 -0.00813 0.00000 -0.02454 -0.02454 2.08194 R18 2.83244 0.00427 0.00000 0.01567 0.01556 2.84800 R19 2.10447 -0.00772 0.00000 -0.02321 -0.02321 2.08126 R20 2.09863 -0.00652 0.00000 -0.01941 -0.01941 2.07922 R21 2.05893 -0.00079 0.00000 -0.00220 -0.00220 2.05673 R22 2.83038 0.00547 0.00000 0.01305 0.01308 2.84347 R23 2.06155 -0.00151 0.00000 -0.00421 -0.00421 2.05734 R24 2.10116 -0.00817 0.00000 -0.02444 -0.02444 2.07671 R25 2.10656 -0.00817 0.00000 -0.02464 -0.02464 2.08191 R26 3.30154 0.01935 0.00000 0.06084 0.06084 3.36238 R27 2.06562 -0.00594 0.00000 -0.01674 -0.01674 2.04888 A1 2.18339 -0.00162 0.00000 -0.01104 -0.01117 2.17221 A2 1.98791 0.00515 0.00000 0.03102 0.03108 2.01899 A3 2.11188 -0.00353 0.00000 -0.01999 -0.01993 2.09195 A4 2.15886 -0.00225 0.00000 -0.00743 -0.00755 2.15132 A5 2.00251 0.00593 0.00000 0.03184 0.03186 2.03437 A6 2.12171 -0.00368 0.00000 -0.02460 -0.02457 2.09714 A7 1.99454 0.00411 0.00000 0.01121 0.01139 2.00593 A8 1.88556 0.00027 0.00000 0.00910 0.00911 1.89466 A9 1.92067 -0.00194 0.00000 -0.00342 -0.00357 1.91710 A10 1.90667 -0.00239 0.00000 -0.01240 -0.01250 1.89417 A11 1.90062 -0.00017 0.00000 0.00561 0.00552 1.90614 A12 1.85024 -0.00020 0.00000 -0.01205 -0.01203 1.83822 A13 2.07073 -0.00171 0.00000 -0.00380 -0.00389 2.06685 A14 1.97090 0.00248 0.00000 0.01285 0.01287 1.98377 A15 2.04083 -0.00404 0.00000 -0.03270 -0.03263 2.00820 A16 2.09403 -0.00057 0.00000 -0.00942 -0.00938 2.08465 A17 2.07372 0.00184 0.00000 0.02492 0.02486 2.09859 A18 2.07038 -0.00170 0.00000 -0.00362 -0.00371 2.06667 A19 2.09402 -0.00059 0.00000 -0.00951 -0.00946 2.08456 A20 1.97059 0.00250 0.00000 0.01300 0.01303 1.98362 A21 2.04224 -0.00405 0.00000 -0.03315 -0.03308 2.00916 A22 2.07330 0.00183 0.00000 0.02494 0.02489 2.09819 A23 2.00574 0.00220 0.00000 0.02102 0.02049 2.02623 A24 1.89082 -0.00020 0.00000 -0.00806 -0.00784 1.88298 A25 1.89987 -0.00024 0.00000 0.00828 0.00774 1.90761 A26 1.92052 -0.00269 0.00000 -0.03235 -0.03213 1.88839 A27 1.89469 0.00091 0.00000 0.01796 0.01760 1.91230 A28 1.84542 -0.00013 0.00000 -0.00894 -0.00880 1.83662 A29 1.99455 0.00410 0.00000 0.01113 0.01131 2.00586 A30 1.90618 -0.00239 0.00000 -0.01230 -0.01241 1.89377 A31 1.90092 -0.00016 0.00000 0.00562 0.00553 1.90645 A32 1.88517 0.00028 0.00000 0.00932 0.00932 1.89449 A33 1.92113 -0.00195 0.00000 -0.00356 -0.00371 1.91742 A34 1.85034 -0.00021 0.00000 -0.01215 -0.01212 1.83822 A35 2.15866 -0.00224 0.00000 -0.00736 -0.00748 2.15118 A36 2.12204 -0.00373 0.00000 -0.02485 -0.02483 2.09722 A37 2.00238 0.00596 0.00000 0.03203 0.03205 2.03442 A38 2.18299 -0.00155 0.00000 -0.01076 -0.01090 2.17209 A39 2.11204 -0.00356 0.00000 -0.02008 -0.02002 2.09202 A40 1.98815 0.00511 0.00000 0.03083 0.03089 2.01904 A41 2.00590 0.00218 0.00000 0.02093 0.02040 2.02630 A42 1.92045 -0.00268 0.00000 -0.03219 -0.03197 1.88848 A43 1.89475 0.00090 0.00000 0.01785 0.01750 1.91225 A44 1.89079 -0.00020 0.00000 -0.00801 -0.00779 1.88300 A45 1.89971 -0.00023 0.00000 0.00828 0.00775 1.90745 A46 1.84547 -0.00014 0.00000 -0.00895 -0.00882 1.83665 A47 2.05971 0.00799 0.00000 0.06525 0.06400 2.12370 A48 2.10501 -0.00264 0.00000 -0.03887 -0.03911 2.06590 A49 2.05944 0.00800 0.00000 0.06536 0.06411 2.12356 A50 2.10555 -0.00267 0.00000 -0.03925 -0.03949 2.06606 A51 1.93695 -0.00598 0.00000 -0.03122 -0.03018 1.90677 D1 -0.01895 0.00111 0.00000 0.03812 0.03822 0.01927 D2 2.13662 -0.00103 0.00000 0.00434 0.00435 2.14097 D3 -2.14776 -0.00141 0.00000 -0.00613 -0.00615 -2.15391 D4 3.11832 0.00148 0.00000 0.03388 0.03394 -3.13093 D5 -1.00930 -0.00065 0.00000 0.00010 0.00006 -1.00924 D6 0.98951 -0.00104 0.00000 -0.01036 -0.01044 0.97907 D7 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D8 3.13672 0.00042 0.00000 -0.00431 -0.00424 3.13247 D9 -3.13681 -0.00042 0.00000 0.00442 0.00435 -3.13246 D10 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D11 0.36900 -0.00024 0.00000 0.00018 0.00028 0.36928 D12 -1.75700 -0.00010 0.00000 0.00197 0.00197 -1.75503 D13 2.51357 0.00102 0.00000 0.01306 0.01314 2.52671 D14 -2.78823 -0.00067 0.00000 -0.01295 -0.01300 -2.80122 D15 1.36896 -0.00053 0.00000 -0.01116 -0.01131 1.35765 D16 -0.64366 0.00059 0.00000 -0.00007 -0.00014 -0.64379 D17 0.00002 0.00001 0.00000 0.00031 0.00031 0.00033 D18 3.12500 -0.00038 0.00000 -0.01353 -0.01327 3.11173 D19 -3.12490 0.00039 0.00000 0.01381 0.01356 -3.11135 D20 0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00005 D21 -0.34804 0.00001 0.00000 -0.00168 -0.00178 -0.34982 D22 -2.93330 -0.00022 0.00000 0.00181 0.00174 -2.93156 D23 0.84874 -0.00142 0.00000 -0.01547 -0.01530 0.83344 D24 1.76633 0.00139 0.00000 0.00855 0.00843 1.77476 D25 -0.81893 0.00116 0.00000 0.01204 0.01195 -0.80698 D26 2.96311 -0.00004 0.00000 -0.00524 -0.00509 2.95802 D27 -2.50345 -0.00024 0.00000 -0.00947 -0.00961 -2.51306 D28 1.19448 -0.00047 0.00000 -0.00598 -0.00609 1.18838 D29 -1.30667 -0.00167 0.00000 -0.02326 -0.02313 -1.32980 D30 -0.00186 0.00002 0.00000 0.00061 0.00061 -0.00125 D31 -2.54594 -0.00119 0.00000 -0.00349 -0.00347 -2.54941 D32 2.54354 0.00121 0.00000 0.00419 0.00416 2.54771 D33 -0.00054 0.00000 0.00000 0.00008 0.00008 -0.00046 D34 2.59514 -0.00118 0.00000 -0.03744 -0.03772 2.55742 D35 0.45546 -0.00040 0.00000 -0.01674 -0.01685 0.43861 D36 -1.55644 0.00072 0.00000 0.00143 0.00145 -1.55499 D37 0.01809 -0.00103 0.00000 -0.03601 -0.03619 -0.01811 D38 -2.12159 -0.00025 0.00000 -0.01532 -0.01533 -2.13692 D39 2.14970 0.00086 0.00000 0.00286 0.00297 2.15267 D40 -1.20004 -0.00229 0.00000 -0.04290 -0.04289 -1.24293 D41 2.94346 -0.00151 0.00000 -0.02220 -0.02203 2.92143 D42 0.93157 -0.00040 0.00000 -0.00403 -0.00372 0.92784 D43 2.49456 -0.00576 0.00000 -0.06113 -0.06237 2.43219 D44 0.01960 -0.00266 0.00000 -0.04296 -0.04256 -0.02296 D45 0.03213 -0.00709 0.00000 -0.07316 -0.07412 -0.04199 D46 -2.44284 -0.00399 0.00000 -0.05500 -0.05431 -2.49714 D47 0.35084 -0.00003 0.00000 0.00089 0.00099 0.35182 D48 -1.76268 -0.00142 0.00000 -0.00963 -0.00951 -1.77218 D49 2.50709 0.00022 0.00000 0.00845 0.00859 2.51568 D50 2.93496 0.00021 0.00000 -0.00219 -0.00213 2.93284 D51 0.82145 -0.00118 0.00000 -0.01271 -0.01262 0.80883 D52 -1.19197 0.00045 0.00000 0.00537 0.00548 -1.18649 D53 -0.84630 0.00140 0.00000 0.01473 0.01457 -0.83174 D54 -2.95982 0.00001 0.00000 0.00421 0.00407 -2.95575 D55 1.30995 0.00164 0.00000 0.02230 0.02217 1.33212 D56 -0.01725 0.00103 0.00000 0.03592 0.03610 0.01885 D57 2.12245 0.00025 0.00000 0.01535 0.01536 2.13781 D58 -2.14879 -0.00086 0.00000 -0.00281 -0.00293 -2.15172 D59 -2.59302 0.00117 0.00000 0.03684 0.03711 -2.55591 D60 -0.45333 0.00039 0.00000 0.01626 0.01638 -0.43695 D61 1.55862 -0.00072 0.00000 -0.00190 -0.00191 1.55670 D62 1.20064 0.00229 0.00000 0.04284 0.04282 1.24346 D63 -2.94285 0.00151 0.00000 0.02226 0.02209 -2.92076 D64 -0.93091 0.00040 0.00000 0.00410 0.00380 -0.92711 D65 -2.49520 0.00576 0.00000 0.06135 0.06260 -2.43260 D66 -0.01980 0.00264 0.00000 0.04278 0.04237 0.02257 D67 -0.03184 0.00709 0.00000 0.07307 0.07403 0.04218 D68 2.44356 0.00397 0.00000 0.05449 0.05380 2.49735 D69 -0.36999 0.00023 0.00000 -0.00030 -0.00040 -0.37039 D70 2.78718 0.00068 0.00000 0.01315 0.01320 2.80039 D71 1.75510 0.00010 0.00000 -0.00187 -0.00188 1.75323 D72 -1.37091 0.00054 0.00000 0.01158 0.01173 -1.35918 D73 -2.51532 -0.00103 0.00000 -0.01303 -0.01312 -2.52844 D74 0.64185 -0.00058 0.00000 0.00042 0.00049 0.64234 D75 0.01846 -0.00111 0.00000 -0.03812 -0.03822 -0.01976 D76 -2.13710 0.00102 0.00000 -0.00453 -0.00454 -2.14163 D77 2.14733 0.00140 0.00000 0.00593 0.00595 2.15328 D78 -3.11841 -0.00148 0.00000 -0.03394 -0.03399 3.13078 D79 1.00922 0.00064 0.00000 -0.00035 -0.00031 1.00891 D80 -0.98954 0.00103 0.00000 0.01010 0.01018 -0.97936 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.409019 0.001800 NO RMS Displacement 0.046817 0.001200 NO Predicted change in Energy=-5.656533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996942 1.893573 1.570690 2 6 0 -0.407615 -2.121707 -1.380550 3 6 0 -1.362725 -1.099236 -0.820499 4 6 0 -0.710468 0.200369 -0.345622 5 6 0 0.787693 0.191904 -0.034167 6 6 0 -1.643069 1.090560 0.474480 7 6 0 1.560471 -1.116246 -0.211147 8 6 0 0.897439 -2.129231 -1.108691 9 6 0 0.304873 1.886403 1.841284 10 6 0 1.325717 1.074290 1.091308 11 6 0 0.277715 0.820453 -1.323142 12 17 0 0.344568 2.577437 -1.595943 13 1 0 -1.669101 2.517510 2.157382 14 1 0 -0.838705 -2.894933 -2.013679 15 1 0 -1.901668 -1.550474 0.027352 16 1 0 -2.137480 -0.864333 -1.565627 17 1 0 -2.412129 0.452561 0.931847 18 1 0 -2.192085 1.768554 -0.198340 19 1 0 1.709261 -1.571281 0.780714 20 1 0 2.571535 -0.892441 -0.582986 21 1 0 1.536969 -2.908565 -1.518809 22 1 0 0.694197 2.504579 2.648469 23 1 0 1.842567 0.429535 1.815771 24 1 0 2.104049 1.745220 0.694069 25 1 0 0.469033 0.305999 -2.258164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.017927 0.000000 3 C 3.848180 1.507096 0.000000 4 C 2.573181 2.560240 1.529680 0.000000 5 C 2.942136 2.931605 2.628624 1.530217 0.000000 6 C 1.504655 3.909749 2.559448 1.527990 2.641005 7 C 4.332933 2.500363 2.986080 2.628445 1.529628 8 C 5.191408 1.333091 2.500458 2.931668 2.560140 9 C 1.329659 5.191608 4.333591 2.942140 2.573277 10 C 2.509138 4.396467 3.950563 2.640939 1.527995 11 C 3.339252 3.021469 2.574665 1.522024 1.522042 12 Cl 3.506406 4.763836 4.127238 2.885630 2.885529 13 H 1.088716 5.969141 4.694944 3.543042 4.030777 14 H 5.983521 1.088379 2.218738 3.518487 4.011509 15 H 3.880964 2.130889 1.101330 2.150236 3.205047 16 H 4.329360 2.146549 1.100291 2.158325 3.466648 17 H 2.118347 3.999014 2.565159 2.142704 3.352609 18 H 2.138566 4.440280 3.049450 2.162426 3.375183 19 H 4.466857 3.074930 3.496257 3.203508 2.149916 20 H 5.013404 3.320021 3.946844 3.467292 2.158494 21 H 6.247098 2.102301 3.488486 4.011585 3.518307 22 H 2.096398 6.232937 5.408526 4.030763 3.543126 23 H 3.204104 4.667828 4.422777 3.352927 2.142777 24 H 3.225928 5.056246 4.733220 3.374764 2.162385 25 H 4.396544 2.726256 2.719725 2.249488 2.249606 6 7 8 9 10 6 C 0.000000 7 C 3.950031 0.000000 8 C 4.396324 1.507095 0.000000 9 C 2.509182 3.847713 5.017848 0.000000 10 C 3.032232 2.559286 3.909727 1.504697 0.000000 11 C 2.644582 2.575422 3.021702 3.339248 2.644299 12 Cl 3.232361 4.127878 4.764012 3.506228 3.231629 13 H 2.206586 5.407795 6.232701 2.096375 3.491179 14 H 4.766769 3.488394 2.102261 6.247373 5.484560 15 H 2.691070 3.497404 3.075801 4.468925 4.293880 16 H 2.868464 3.946253 3.319562 5.013849 4.776118 17 H 1.098946 4.421441 4.667193 3.203916 3.792555 18 H 1.101718 4.733277 5.056346 3.226260 3.810529 19 H 4.291537 1.101355 2.130777 3.879780 2.691212 20 H 4.776338 1.100274 2.146767 4.328604 2.867639 21 H 5.484418 2.218770 1.088373 5.983310 4.766600 22 H 3.491201 4.694487 5.969066 1.088698 2.206647 23 H 3.792844 2.564646 3.999128 2.118399 1.098949 24 H 3.810208 3.050063 4.440408 2.138473 1.101701 25 H 3.541730 2.721083 2.726750 4.396601 3.541630 11 12 13 14 15 11 C 0.000000 12 Cl 1.779293 0.000000 13 H 4.334068 4.259801 0.000000 14 H 3.940472 5.614399 6.883447 0.000000 15 H 3.492111 4.971953 4.597783 2.665195 0.000000 16 H 2.954737 4.243497 5.051439 2.451714 1.750422 17 H 3.529247 4.301652 2.513571 4.728372 2.256288 18 H 2.874715 3.007025 2.526633 5.184130 3.339346 19 H 3.492267 4.972198 5.479668 4.006597 3.688739 20 H 2.956932 4.245647 6.092649 4.205543 4.562352 21 H 3.940759 5.614623 7.296270 2.426708 4.007399 22 H 4.333986 4.259411 2.413816 7.296584 5.481990 23 H 3.529073 4.300846 4.099774 5.736374 4.597626 24 H 2.873993 3.005414 4.119996 6.125579 5.229902 25 H 1.084219 2.369275 5.381398 3.466398 3.780251 16 17 18 19 20 16 H 0.000000 17 H 2.836727 0.000000 18 H 2.967247 1.748594 0.000000 19 H 4.560977 4.593979 5.228150 0.000000 20 H 4.810529 5.379652 5.470002 1.750433 0.000000 21 H 4.205074 5.735701 6.125759 2.665674 2.451703 22 H 6.093157 4.099613 4.120276 4.596901 5.050390 23 H 5.380401 4.345605 4.704044 2.256630 2.834263 24 H 5.468689 4.703548 4.387904 3.341039 2.967603 25 H 2.939931 4.301017 3.669264 3.781153 2.943296 21 22 23 24 25 21 H 0.000000 22 H 6.883211 0.000000 23 H 4.728184 2.513552 0.000000 24 H 5.184219 2.526655 1.748604 0.000000 25 H 3.467066 5.381403 4.301023 3.668830 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 2.012342 -1.432716 0.666256 2 6 0 -2.790501 0.020655 0.666249 3 6 0 -1.579899 -0.328106 1.493379 4 6 0 -0.241254 -0.194669 0.765268 5 6 0 -0.241180 -0.196005 -0.764949 6 6 0 0.931027 -0.823554 1.516941 7 6 0 -1.579666 -0.332393 -1.492698 8 6 0 -2.790394 0.018935 -0.666841 9 6 0 2.012566 -1.433774 -0.663403 10 6 0 0.931526 -0.825699 -1.515290 11 6 0 -0.050999 1.106588 -0.000949 12 17 0 1.503828 1.971686 -0.001838 13 1 0 2.839184 -1.887985 1.208809 14 1 0 -3.702034 0.255443 1.212648 15 1 0 -1.684086 -1.365949 1.846867 16 1 0 -1.559677 0.288662 2.404328 17 1 0 0.534944 -1.610418 2.173938 18 1 0 1.377314 -0.078240 2.194522 19 1 0 -1.683387 -1.371771 -1.841867 20 1 0 -1.559620 0.280570 -2.406195 21 1 0 -3.701782 0.252347 -1.214058 22 1 0 2.839621 -1.889743 -1.205006 23 1 0 0.535906 -1.613318 -2.171666 24 1 0 1.378166 -0.081084 -2.193381 25 1 0 -0.861040 1.827257 -0.001463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1862232 0.7291058 0.6793305 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 808.1253332640 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152935145 A.U. after 14 cycles Convg = 0.7505D-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 -0.002320129 0.000196724 -0.002163973 2 6 -0.003116848 0.000488083 0.000191111 3 6 -0.001150332 -0.001020171 -0.000753828 4 6 0.003014000 0.000023715 -0.003405863 5 6 -0.001446121 0.000036221 -0.004283463 6 6 -0.000462159 0.001231773 -0.000596774 7 6 0.001344830 -0.001035192 -0.000236059 8 6 0.002790831 0.000462297 0.001434367 9 6 0.002993430 0.000139935 -0.001113732 10 6 0.000670625 0.001246964 -0.000318620 11 6 -0.002343163 -0.001696508 0.011357753 12 17 0.000183512 0.003566399 -0.000794402 13 1 0.000432783 -0.000252302 0.000148329 14 1 0.000704609 0.000010278 -0.000012244 15 1 0.000127297 0.000029266 -0.000206800 16 1 0.000116543 0.000006353 0.000357468 17 1 -0.000214697 -0.000457051 -0.000535288 18 1 0.000723810 -0.000580557 0.000449393 19 1 -0.000017068 0.000037013 -0.000251264 20 1 -0.000260214 0.000015665 0.000257642 21 1 -0.000647355 0.000009847 -0.000290320 22 1 -0.000457081 -0.000247533 -0.000025630 23 1 0.000400806 -0.000459858 -0.000411960 24 1 -0.000835484 -0.000575903 0.000119579 25 1 -0.000232424 -0.001175458 0.001084577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011357753 RMS 0.001825956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004978466 RMS 0.000991876 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.95D-03 DEPred=-5.66D-03 R= 8.74D-01 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8434D-01 Trust test= 8.74D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00668 0.00890 0.01058 0.01422 Eigenvalues --- 0.01442 0.01694 0.01742 0.01887 0.01943 Eigenvalues --- 0.02559 0.02693 0.03051 0.03620 0.03947 Eigenvalues --- 0.04019 0.04216 0.05510 0.05713 0.05742 Eigenvalues --- 0.05766 0.07381 0.09305 0.09731 0.09814 Eigenvalues --- 0.09825 0.09986 0.10011 0.10261 0.10457 Eigenvalues --- 0.11217 0.11459 0.14472 0.15549 0.15992 Eigenvalues --- 0.15999 0.16002 0.17906 0.18421 0.19375 Eigenvalues --- 0.21124 0.21865 0.21994 0.23690 0.27017 Eigenvalues --- 0.28679 0.29325 0.29470 0.30200 0.30369 Eigenvalues --- 0.31574 0.31941 0.32015 0.32056 0.32105 Eigenvalues --- 0.32183 0.32227 0.32327 0.32404 0.32509 Eigenvalues --- 0.32541 0.33433 0.34457 0.34696 0.34704 Eigenvalues --- 0.34866 0.34869 0.55474 0.559951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.00280698D-04 EMin= 6.44048311D-03 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.01313978 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00009902 RMS(Int)= 0.00003146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84339 -0.00091 0.00000 -0.00083 -0.00084 2.84255 R2 2.51269 0.00250 0.00000 0.00432 0.00430 2.51699 R3 2.05738 -0.00033 0.00000 -0.00131 -0.00131 2.05607 R4 2.84800 -0.00089 0.00000 -0.00062 -0.00064 2.84736 R5 2.51918 0.00190 0.00000 0.00366 0.00363 2.52280 R6 2.05674 -0.00028 0.00000 -0.00098 -0.00098 2.05576 R7 2.89068 0.00105 0.00000 0.00371 0.00373 2.89441 R8 2.08121 -0.00024 -0.00001 -0.00264 -0.00264 2.07857 R9 2.07925 -0.00032 0.00000 -0.00259 -0.00260 2.07665 R10 2.89169 0.00019 0.00000 0.00261 0.00252 2.89421 R11 2.88748 -0.00148 0.00000 -0.00413 -0.00412 2.88336 R12 2.87621 -0.00497 0.00000 -0.02134 -0.02127 2.85493 R13 2.89058 0.00105 0.00000 0.00370 0.00372 2.89430 R14 2.88749 -0.00147 0.00000 -0.00407 -0.00406 2.88343 R15 2.87624 -0.00498 0.00000 -0.02141 -0.02134 2.85490 R16 2.07671 0.00020 -0.00001 -0.00142 -0.00142 2.07528 R17 2.08194 -0.00100 -0.00001 -0.00513 -0.00513 2.07681 R18 2.84800 -0.00089 0.00000 -0.00061 -0.00062 2.84737 R19 2.08126 -0.00025 -0.00001 -0.00269 -0.00270 2.07856 R20 2.07922 -0.00032 0.00000 -0.00259 -0.00260 2.07662 R21 2.05673 -0.00028 0.00000 -0.00098 -0.00098 2.05575 R22 2.84347 -0.00092 0.00000 -0.00090 -0.00091 2.84256 R23 2.05734 -0.00032 0.00000 -0.00128 -0.00128 2.05606 R24 2.07671 0.00019 -0.00001 -0.00144 -0.00145 2.07526 R25 2.08191 -0.00099 -0.00001 -0.00511 -0.00512 2.07680 R26 3.36238 0.00365 0.00001 0.01689 0.01691 3.37929 R27 2.04888 -0.00042 0.00000 -0.00261 -0.00262 2.04626 A1 2.17221 0.00037 0.00000 0.00279 0.00276 2.17497 A2 2.01899 0.00016 0.00001 0.00290 0.00290 2.02189 A3 2.09195 -0.00053 0.00000 -0.00561 -0.00562 2.08633 A4 2.15132 0.00024 0.00000 0.00273 0.00269 2.15401 A5 2.03437 0.00053 0.00001 0.00511 0.00512 2.03949 A6 2.09714 -0.00077 -0.00001 -0.00766 -0.00766 2.08948 A7 2.00593 -0.00033 0.00000 -0.00159 -0.00156 2.00437 A8 1.89466 0.00009 0.00000 -0.00024 -0.00025 1.89442 A9 1.91710 0.00017 0.00000 0.00258 0.00256 1.91967 A10 1.89417 0.00004 0.00000 -0.00113 -0.00115 1.89302 A11 1.90614 0.00012 0.00000 0.00155 0.00155 1.90769 A12 1.83822 -0.00008 0.00000 -0.00122 -0.00122 1.83700 A13 2.06685 0.00018 0.00000 0.00184 0.00181 2.06865 A14 1.98377 -0.00072 0.00000 0.00441 0.00429 1.98806 A15 2.00820 0.00292 -0.00001 0.00628 0.00629 2.01449 A16 2.08465 0.00090 0.00000 0.00361 0.00359 2.08824 A17 2.09859 -0.00221 0.00001 -0.01701 -0.01693 2.08166 A18 2.06667 0.00017 0.00000 0.00207 0.00203 2.06870 A19 2.08456 0.00090 0.00000 0.00361 0.00359 2.08815 A20 1.98362 -0.00071 0.00000 0.00450 0.00437 1.98799 A21 2.00916 0.00291 -0.00001 0.00577 0.00578 2.01494 A22 2.09819 -0.00221 0.00001 -0.01691 -0.01682 2.08136 A23 2.02623 -0.00128 0.00000 -0.00630 -0.00628 2.01995 A24 1.88298 0.00128 0.00000 0.01066 0.01067 1.89365 A25 1.90761 0.00006 0.00000 -0.00131 -0.00136 1.90626 A26 1.88839 -0.00025 -0.00001 -0.00169 -0.00170 1.88669 A27 1.91230 0.00041 0.00000 -0.00136 -0.00137 1.91093 A28 1.83662 -0.00011 0.00000 0.00087 0.00087 1.83748 A29 2.00586 -0.00033 0.00000 -0.00160 -0.00157 2.00429 A30 1.89377 0.00005 0.00000 -0.00100 -0.00102 1.89276 A31 1.90645 0.00012 0.00000 0.00143 0.00142 1.90788 A32 1.89449 0.00009 0.00000 -0.00011 -0.00011 1.89438 A33 1.91742 0.00017 0.00000 0.00242 0.00241 1.91983 A34 1.83822 -0.00007 0.00000 -0.00119 -0.00119 1.83703 A35 2.15118 0.00024 0.00000 0.00276 0.00273 2.15391 A36 2.09722 -0.00078 -0.00001 -0.00774 -0.00774 2.08947 A37 2.03442 0.00054 0.00001 0.00516 0.00517 2.03959 A38 2.17209 0.00039 0.00000 0.00291 0.00288 2.17497 A39 2.09202 -0.00054 0.00000 -0.00567 -0.00568 2.08633 A40 2.01904 0.00015 0.00001 0.00284 0.00284 2.02188 A41 2.02630 -0.00129 0.00000 -0.00635 -0.00633 2.01997 A42 1.88848 -0.00026 -0.00001 -0.00171 -0.00172 1.88675 A43 1.91225 0.00041 0.00000 -0.00138 -0.00138 1.91087 A44 1.88300 0.00129 0.00000 0.01069 0.01070 1.89370 A45 1.90745 0.00007 0.00000 -0.00123 -0.00128 1.90618 A46 1.83665 -0.00011 0.00000 0.00085 0.00084 1.83749 A47 2.12370 0.00081 0.00002 0.00866 0.00862 2.13233 A48 2.06590 -0.00224 -0.00001 -0.01313 -0.01318 2.05273 A49 2.12356 0.00081 0.00002 0.00873 0.00869 2.13225 A50 2.06606 -0.00224 -0.00001 -0.01318 -0.01322 2.05284 A51 1.90677 0.00086 -0.00001 0.00124 0.00128 1.90805 D1 0.01927 0.00019 0.00001 -0.00796 -0.00791 0.01136 D2 2.14097 -0.00002 0.00000 -0.00620 -0.00619 2.13478 D3 -2.15391 0.00056 0.00000 -0.00023 -0.00022 -2.15413 D4 -3.13093 0.00012 0.00001 0.00168 0.00173 -3.12921 D5 -1.00924 -0.00009 0.00000 0.00345 0.00345 -1.00579 D6 0.97907 0.00049 0.00000 0.00942 0.00942 0.98849 D7 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00017 D8 3.13247 -0.00007 0.00000 0.01021 0.01016 -3.14055 D9 -3.13246 0.00007 0.00000 -0.01008 -0.01003 3.14070 D10 -0.00017 0.00000 0.00000 0.00015 0.00015 -0.00002 D11 0.36928 -0.00028 0.00000 -0.00942 -0.00944 0.35985 D12 -1.75503 -0.00018 0.00000 -0.00669 -0.00671 -1.76174 D13 2.52671 -0.00023 0.00000 -0.00648 -0.00649 2.52022 D14 -2.80122 -0.00006 0.00000 -0.00259 -0.00259 -2.80381 D15 1.35765 0.00005 0.00000 0.00014 0.00014 1.35779 D16 -0.64379 0.00000 0.00000 0.00035 0.00036 -0.64343 D17 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D18 3.11173 0.00026 0.00000 0.00729 0.00726 3.11899 D19 -3.11135 -0.00025 0.00000 -0.00730 -0.00727 -3.11862 D20 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D21 -0.34982 0.00028 0.00000 0.00882 0.00883 -0.34099 D22 -2.93156 -0.00060 0.00000 -0.00921 -0.00923 -2.94079 D23 0.83344 0.00026 0.00000 0.00611 0.00610 0.83954 D24 1.77476 0.00021 0.00000 0.00657 0.00659 1.78135 D25 -0.80698 -0.00067 0.00000 -0.01146 -0.01147 -0.81845 D26 2.95802 0.00018 0.00000 0.00386 0.00386 2.96188 D27 -2.51306 0.00020 0.00000 0.00534 0.00535 -2.50771 D28 1.18838 -0.00068 0.00000 -0.01269 -0.01271 1.17567 D29 -1.32980 0.00018 -0.00001 0.00263 0.00262 -1.32719 D30 -0.00125 0.00001 0.00000 0.00071 0.00071 -0.00054 D31 -2.54941 -0.00039 0.00000 -0.01916 -0.01915 -2.56857 D32 2.54771 0.00040 0.00000 0.02001 0.02000 2.56771 D33 -0.00046 0.00000 0.00000 0.00014 0.00014 -0.00032 D34 2.55742 0.00045 -0.00001 0.02509 0.02509 2.58251 D35 0.43861 -0.00016 0.00000 0.01677 0.01677 0.45538 D36 -1.55499 -0.00011 0.00000 0.01736 0.01737 -1.53762 D37 -0.01811 -0.00018 -0.00001 0.00747 0.00743 -0.01068 D38 -2.13692 -0.00079 0.00000 -0.00085 -0.00089 -2.13781 D39 2.15267 -0.00074 0.00000 -0.00026 -0.00029 2.15238 D40 -1.24293 0.00158 -0.00001 0.01854 0.01860 -1.22434 D41 2.92143 0.00098 -0.00001 0.01023 0.01028 2.93171 D42 0.92784 0.00102 0.00000 0.01081 0.01088 0.93872 D43 2.43219 -0.00021 -0.00001 -0.00978 -0.00985 2.42235 D44 -0.02296 0.00043 -0.00001 -0.00471 -0.00469 -0.02765 D45 -0.04199 -0.00004 -0.00002 -0.00233 -0.00238 -0.04437 D46 -2.49714 0.00061 -0.00001 0.00274 0.00278 -2.49437 D47 0.35182 -0.00030 0.00000 -0.00990 -0.00991 0.34192 D48 -1.77218 -0.00022 0.00000 -0.00792 -0.00794 -1.78012 D49 2.51568 -0.00022 0.00000 -0.00673 -0.00674 2.50894 D50 2.93284 0.00059 0.00000 0.00864 0.00866 2.94149 D51 0.80883 0.00067 0.00000 0.01062 0.01063 0.81946 D52 -1.18649 0.00067 0.00000 0.01181 0.01183 -1.17466 D53 -0.83174 -0.00027 0.00000 -0.00710 -0.00709 -0.83882 D54 -2.95575 -0.00019 0.00000 -0.00512 -0.00511 -2.96086 D55 1.33212 -0.00019 0.00001 -0.00393 -0.00391 1.32820 D56 0.01885 0.00018 0.00001 -0.00769 -0.00765 0.01121 D57 2.13781 0.00079 0.00000 0.00061 0.00066 2.13847 D58 -2.15172 0.00074 0.00000 -0.00002 0.00001 -2.15171 D59 -2.55591 -0.00045 0.00001 -0.02590 -0.02590 -2.58181 D60 -0.43695 0.00015 0.00000 -0.01760 -0.01760 -0.45455 D61 1.55670 0.00010 0.00000 -0.01823 -0.01824 1.53846 D62 1.24346 -0.00158 0.00001 -0.01867 -0.01873 1.22474 D63 -2.92076 -0.00097 0.00001 -0.01037 -0.01042 -2.93119 D64 -0.92711 -0.00102 0.00000 -0.01101 -0.01107 -0.93818 D65 -2.43260 0.00021 0.00001 0.01017 0.01024 -2.42236 D66 0.02257 -0.00043 0.00001 0.00514 0.00512 0.02769 D67 0.04218 0.00003 0.00002 0.00224 0.00229 0.04447 D68 2.49735 -0.00061 0.00001 -0.00279 -0.00283 2.49452 D69 -0.37039 0.00028 0.00000 0.00983 0.00985 -0.36054 D70 2.80039 0.00006 0.00000 0.00297 0.00297 2.80335 D71 1.75323 0.00018 0.00000 0.00737 0.00738 1.76061 D72 -1.35918 -0.00004 0.00000 0.00050 0.00050 -1.35868 D73 -2.52844 0.00023 0.00000 0.00719 0.00720 -2.52124 D74 0.64234 0.00001 0.00000 0.00033 0.00031 0.64266 D75 -0.01976 -0.00019 -0.00001 0.00806 0.00801 -0.01175 D76 -2.14163 0.00002 0.00000 0.00634 0.00633 -2.13530 D77 2.15328 -0.00056 0.00000 0.00034 0.00033 2.15361 D78 3.13078 -0.00012 -0.00001 -0.00175 -0.00179 3.12899 D79 1.00891 0.00009 0.00000 -0.00347 -0.00347 1.00544 D80 -0.97936 -0.00049 0.00000 -0.00946 -0.00947 -0.98883 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.067227 0.001800 NO RMS Displacement 0.013142 0.001200 NO Predicted change in Energy=-4.063672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995061 1.904774 1.555626 2 6 0 -0.408145 -2.123580 -1.382922 3 6 0 -1.366394 -1.104330 -0.823274 4 6 0 -0.713620 0.192050 -0.334144 5 6 0 0.785811 0.183471 -0.022249 6 6 0 -1.647550 1.087922 0.474116 7 6 0 1.565116 -1.121206 -0.212757 8 6 0 0.898835 -2.131035 -1.110898 9 6 0 0.308948 1.897415 1.826842 10 6 0 1.329692 1.071269 1.093196 11 6 0 0.271088 0.823242 -1.290366 12 17 0 0.337486 2.589734 -1.560368 13 1 0 -1.661134 2.535226 2.141010 14 1 0 -0.830144 -2.895209 -2.023196 15 1 0 -1.909548 -1.559723 0.017825 16 1 0 -2.137049 -0.864117 -1.568931 17 1 0 -2.416792 0.452767 0.933324 18 1 0 -2.192766 1.757424 -0.205818 19 1 0 1.721515 -1.580507 0.774372 20 1 0 2.572244 -0.891549 -0.587631 21 1 0 1.532780 -2.908650 -1.531445 22 1 0 0.693174 2.521949 2.630657 23 1 0 1.845551 0.429139 1.819532 24 1 0 2.107654 1.733510 0.688230 25 1 0 0.462410 0.310515 -2.224731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020674 0.000000 3 C 3.853799 1.506757 0.000000 4 C 2.565905 2.560349 1.531653 0.000000 5 C 2.936679 2.932481 2.632880 1.531550 0.000000 6 C 1.504212 3.911324 2.562858 1.525810 2.643040 7 C 4.340304 2.503557 2.994456 2.632872 1.531597 8 C 5.194704 1.335010 2.503620 2.932589 2.560247 9 C 1.331935 5.194729 4.340548 2.936627 2.565958 10 C 2.512577 4.399806 3.959162 2.643000 1.525847 11 C 3.297350 3.025505 2.571975 1.510766 1.510750 12 Cl 3.457495 4.775225 4.134322 2.890907 2.890832 13 H 1.088025 5.974324 4.703214 3.537605 4.024672 14 H 5.989575 1.087863 2.221401 3.521028 4.011654 15 H 3.899213 2.129375 1.099931 2.150078 3.210186 16 H 4.328251 2.147080 1.098915 2.160170 3.468829 17 H 2.125301 4.004650 2.571678 2.138982 3.352955 18 H 2.135157 4.430873 3.042002 2.157484 3.373862 19 H 4.487463 3.079658 3.509188 3.209462 2.149829 20 H 5.013844 3.321612 3.951414 3.469199 2.160246 21 H 6.252122 2.098948 3.487447 4.011755 3.520915 22 H 2.094453 6.237199 5.414920 4.024617 3.537650 23 H 3.211888 4.674530 4.433119 3.353191 2.139056 24 H 3.226228 5.049362 4.733602 3.373565 2.157469 25 H 4.353962 2.718699 2.703774 2.229664 2.229721 6 7 8 9 10 6 C 0.000000 7 C 3.958948 0.000000 8 C 4.399776 1.506765 0.000000 9 C 2.512575 3.853569 5.020627 0.000000 10 C 3.040971 2.562789 3.911319 1.504218 0.000000 11 C 2.620043 2.572280 3.025562 3.297312 2.619833 12 Cl 3.214799 4.134514 4.775227 3.457357 3.214283 13 H 2.207580 5.414647 6.237174 2.094451 3.490863 14 H 4.771798 3.487412 2.098957 6.252165 5.487234 15 H 2.699420 3.509809 3.080167 4.488438 4.309434 16 H 2.867770 3.951117 3.321365 5.014004 4.780265 17 H 1.098193 4.432436 4.674213 3.211703 3.800558 18 H 1.099001 4.733734 5.049483 3.226434 3.816537 19 H 4.308279 1.099928 2.129348 3.898587 2.699461 20 H 4.780405 1.098899 2.147191 4.327875 2.867362 21 H 5.487200 2.221472 1.087856 5.989500 4.771765 22 H 3.490858 4.702963 5.974260 1.088021 2.207580 23 H 3.800776 2.571461 4.004769 2.125332 1.098182 24 H 3.816306 3.042290 4.430893 2.135099 1.098993 25 H 3.512844 2.704408 2.718870 4.353970 3.512772 11 12 13 14 15 11 C 0.000000 12 Cl 1.788241 0.000000 13 H 4.294032 4.206858 0.000000 14 H 3.946724 5.626915 6.893532 0.000000 15 H 3.484976 4.975726 4.619333 2.667284 0.000000 16 H 2.953625 4.248821 5.054274 2.457578 1.747403 17 H 3.508098 4.286161 2.523125 4.739980 2.268381 18 H 2.849477 2.988265 2.528875 5.177508 3.336719 19 H 3.484951 4.975686 5.499934 4.008215 3.709099 20 H 2.954599 4.249669 6.091777 4.201398 4.571596 21 H 3.946770 5.626880 7.302314 2.413589 4.008673 22 H 4.293970 4.206638 2.404724 7.302359 5.501009 23 H 3.507950 4.285575 4.103145 5.742577 4.615462 24 H 2.848930 2.987107 4.117898 6.116170 5.237628 25 H 1.082835 2.377356 5.340269 3.462366 3.762052 16 17 18 19 20 16 H 0.000000 17 H 2.841430 0.000000 18 H 2.955276 1.746414 0.000000 19 H 4.570864 4.613573 5.236807 0.000000 20 H 4.810524 5.386183 5.465176 1.747413 0.000000 21 H 4.201090 5.742241 6.116308 2.667653 2.457634 22 H 6.091973 4.102967 4.118099 4.618812 5.053735 23 H 5.386585 4.353561 4.708969 2.268573 2.840198 24 H 5.464426 4.708608 4.392438 3.337549 2.955435 25 H 2.926947 4.275904 3.635865 3.762436 2.928558 21 22 23 24 25 21 H 0.000000 22 H 6.893433 0.000000 23 H 4.740011 2.523043 0.000000 24 H 5.177556 2.528914 1.746403 0.000000 25 H 3.462565 5.340270 4.275888 3.635531 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 -2.008903 -1.416387 -0.665905 2 6 0 2.796697 0.037361 -0.667349 3 6 0 1.590283 -0.317941 -1.497194 4 6 0 0.249511 -0.202525 -0.765777 5 6 0 0.249510 -0.202324 0.765773 6 6 0 -0.922042 -0.823829 -1.520459 7 6 0 1.590135 -0.318261 1.497262 8 6 0 2.796621 0.037397 0.667661 9 6 0 -2.008989 -1.416150 0.666030 10 6 0 -0.922330 -0.823104 1.520512 11 6 0 0.036910 1.082402 -0.000156 12 17 0 -1.530870 1.942560 -0.000144 13 1 0 -2.839446 -1.870598 -1.202270 14 1 0 3.708842 0.283628 -1.206597 15 1 0 1.704019 -1.351817 -1.854984 16 1 0 1.563309 0.300799 -2.404964 17 1 0 -0.526493 -1.610798 -2.176391 18 1 0 -1.360370 -0.076457 -2.196556 19 1 0 1.703609 -1.352486 1.854115 20 1 0 1.563192 0.299678 2.405559 21 1 0 3.708687 0.283749 1.206991 22 1 0 -2.839604 -1.870152 1.202454 23 1 0 -0.527075 -1.609602 2.177170 24 1 0 -1.360862 -0.075206 2.195882 25 1 0 0.842556 1.805912 -0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013716 0.7241830 0.6813773 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 808.9026430728 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153312919 A.U. after 14 cycles Convg = 0.3713D-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 -0.000307961 -0.000792484 -0.000395081 2 6 -0.000583640 0.000882069 0.000335487 3 6 0.000214068 -0.000250123 0.000006792 4 6 0.000340529 -0.000136945 -0.001753511 5 6 0.000385476 -0.000097848 -0.001710873 6 6 0.000694577 -0.000110793 0.001235982 7 6 -0.000214988 -0.000258356 -0.000088070 8 6 0.000405028 0.000873849 0.000559874 9 6 0.000432954 -0.000797768 -0.000250764 10 6 -0.001136610 -0.000104769 0.000859678 11 6 -0.000430133 0.000270166 0.002069694 12 17 0.000132199 0.000006902 -0.000649891 13 1 -0.000017643 0.000239191 -0.000017267 14 1 -0.000057947 -0.000061588 0.000015490 15 1 -0.000275735 -0.000220947 0.000568977 16 1 -0.000231677 0.000275055 -0.000414493 17 1 -0.000476453 -0.000150695 0.000649464 18 1 -0.000176917 0.000279588 -0.000696682 19 1 0.000036531 -0.000232382 0.000628816 20 1 0.000379807 0.000279332 -0.000297060 21 1 0.000048665 -0.000067698 0.000043985 22 1 0.000025943 0.000241500 -0.000007375 23 1 0.000175029 -0.000159607 0.000787919 24 1 0.000447921 0.000276263 -0.000567325 25 1 0.000190979 -0.000181912 -0.000913766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069694 RMS 0.000576178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000904383 RMS 0.000283413 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-04 DEPred=-4.06D-04 R= 9.30D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0603D-01 Trust test= 9.30D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00638 0.00663 0.00889 0.01058 0.01417 Eigenvalues --- 0.01461 0.01693 0.01730 0.01882 0.01936 Eigenvalues --- 0.02675 0.02726 0.03059 0.03646 0.03924 Eigenvalues --- 0.04017 0.04297 0.05504 0.05762 0.05767 Eigenvalues --- 0.05770 0.06952 0.09400 0.09409 0.09762 Eigenvalues --- 0.09801 0.09954 0.09971 0.10261 0.10433 Eigenvalues --- 0.11210 0.11419 0.15005 0.15614 0.15995 Eigenvalues --- 0.16000 0.16020 0.18047 0.18588 0.19334 Eigenvalues --- 0.21706 0.21872 0.21993 0.23172 0.27263 Eigenvalues --- 0.28706 0.29407 0.29481 0.30236 0.30674 Eigenvalues --- 0.31589 0.31945 0.32059 0.32105 0.32180 Eigenvalues --- 0.32226 0.32272 0.32363 0.32404 0.32504 Eigenvalues --- 0.32541 0.33512 0.34678 0.34704 0.34854 Eigenvalues --- 0.34868 0.35070 0.55349 0.558451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.81676192D-05. DIIS coeffs: 0.94812 0.05188 Iteration 1 RMS(Cart)= 0.00322072 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84255 -0.00067 0.00004 -0.00253 -0.00249 2.84006 R2 2.51699 0.00012 -0.00022 0.00024 0.00002 2.51701 R3 2.05607 0.00014 0.00007 0.00020 0.00027 2.05634 R4 2.84736 -0.00079 0.00003 -0.00238 -0.00234 2.84501 R5 2.52280 0.00055 -0.00019 0.00133 0.00114 2.52394 R6 2.05576 0.00006 0.00005 0.00002 0.00007 2.05584 R7 2.89441 -0.00056 -0.00019 -0.00120 -0.00139 2.89301 R8 2.07857 0.00066 0.00014 0.00152 0.00166 2.08023 R9 2.07665 0.00051 0.00013 0.00108 0.00121 2.07786 R10 2.89421 0.00013 -0.00013 0.00242 0.00228 2.89649 R11 2.88336 0.00022 0.00021 0.00062 0.00084 2.88420 R12 2.85493 -0.00010 0.00110 -0.00346 -0.00235 2.85258 R13 2.89430 -0.00055 -0.00019 -0.00115 -0.00135 2.89295 R14 2.88343 0.00021 0.00021 0.00062 0.00083 2.88426 R15 2.85490 -0.00009 0.00111 -0.00343 -0.00232 2.85258 R16 2.07528 0.00070 0.00007 0.00178 0.00185 2.07714 R17 2.07681 0.00069 0.00027 0.00128 0.00154 2.07835 R18 2.84737 -0.00079 0.00003 -0.00238 -0.00235 2.84503 R19 2.07856 0.00066 0.00014 0.00153 0.00167 2.08023 R20 2.07662 0.00051 0.00013 0.00109 0.00122 2.07784 R21 2.05575 0.00006 0.00005 0.00003 0.00008 2.05583 R22 2.84256 -0.00068 0.00005 -0.00255 -0.00250 2.84006 R23 2.05606 0.00014 0.00007 0.00021 0.00028 2.05634 R24 2.07526 0.00070 0.00008 0.00179 0.00186 2.07713 R25 2.07680 0.00069 0.00027 0.00129 0.00155 2.07835 R26 3.37929 0.00011 -0.00088 0.00270 0.00182 3.38111 R27 2.04626 0.00090 0.00014 0.00208 0.00222 2.04848 A1 2.17497 0.00017 -0.00014 0.00052 0.00038 2.17535 A2 2.02189 -0.00003 -0.00015 0.00069 0.00054 2.02242 A3 2.08633 -0.00014 0.00029 -0.00121 -0.00092 2.08541 A4 2.15401 0.00028 -0.00014 0.00199 0.00185 2.15586 A5 2.03949 -0.00017 -0.00027 -0.00026 -0.00052 2.03896 A6 2.08948 -0.00011 0.00040 -0.00173 -0.00133 2.08815 A7 2.00437 -0.00059 0.00008 -0.00264 -0.00256 2.00181 A8 1.89442 0.00017 0.00001 0.00093 0.00094 1.89536 A9 1.91967 0.00028 -0.00013 0.00111 0.00098 1.92064 A10 1.89302 0.00015 0.00006 -0.00002 0.00004 1.89306 A11 1.90769 0.00002 -0.00008 -0.00048 -0.00056 1.90713 A12 1.83700 0.00001 0.00006 0.00145 0.00151 1.83851 A13 2.06865 0.00028 -0.00009 0.00136 0.00126 2.06991 A14 1.98806 -0.00037 -0.00022 -0.00273 -0.00295 1.98510 A15 2.01449 0.00016 -0.00033 0.00311 0.00279 2.01728 A16 2.08824 -0.00005 -0.00019 -0.00064 -0.00083 2.08742 A17 2.08166 0.00026 0.00088 0.00176 0.00263 2.08429 A18 2.06870 0.00027 -0.00011 0.00138 0.00127 2.06997 A19 2.08815 -0.00004 -0.00019 -0.00063 -0.00081 2.08734 A20 1.98799 -0.00036 -0.00023 -0.00269 -0.00292 1.98508 A21 2.01494 0.00016 -0.00030 0.00288 0.00258 2.01753 A22 2.08136 0.00027 0.00087 0.00189 0.00276 2.08412 A23 2.01995 -0.00012 0.00033 0.00016 0.00048 2.02043 A24 1.89365 -0.00027 -0.00055 -0.00105 -0.00161 1.89204 A25 1.90626 0.00025 0.00007 0.00057 0.00064 1.90690 A26 1.88669 0.00042 0.00009 0.00316 0.00325 1.88994 A27 1.91093 -0.00031 0.00007 -0.00370 -0.00363 1.90730 A28 1.83748 0.00005 -0.00004 0.00102 0.00098 1.83846 A29 2.00429 -0.00059 0.00008 -0.00261 -0.00253 2.00177 A30 1.89276 0.00016 0.00005 0.00015 0.00020 1.89295 A31 1.90788 0.00002 -0.00007 -0.00060 -0.00068 1.90720 A32 1.89438 0.00017 0.00001 0.00096 0.00096 1.89534 A33 1.91983 0.00028 -0.00012 0.00102 0.00089 1.92072 A34 1.83703 0.00001 0.00006 0.00144 0.00151 1.83854 A35 2.15391 0.00028 -0.00014 0.00202 0.00188 2.15579 A36 2.08947 -0.00011 0.00040 -0.00174 -0.00134 2.08814 A37 2.03959 -0.00017 -0.00027 -0.00028 -0.00055 2.03904 A38 2.17497 0.00017 -0.00015 0.00055 0.00040 2.17536 A39 2.08633 -0.00014 0.00029 -0.00123 -0.00093 2.08540 A40 2.02188 -0.00003 -0.00015 0.00068 0.00053 2.02242 A41 2.01997 -0.00012 0.00033 0.00015 0.00047 2.02044 A42 1.88675 0.00042 0.00009 0.00313 0.00322 1.88998 A43 1.91087 -0.00031 0.00007 -0.00369 -0.00361 1.90726 A44 1.89370 -0.00027 -0.00056 -0.00106 -0.00161 1.89209 A45 1.90618 0.00025 0.00007 0.00060 0.00067 1.90685 A46 1.83749 0.00005 -0.00004 0.00102 0.00098 1.83847 A47 2.13233 0.00023 -0.00045 0.00466 0.00420 2.13653 A48 2.05273 0.00015 0.00068 -0.00224 -0.00155 2.05117 A49 2.13225 0.00023 -0.00045 0.00473 0.00426 2.13651 A50 2.05284 0.00015 0.00069 -0.00229 -0.00160 2.05124 A51 1.90805 -0.00051 -0.00007 -0.00410 -0.00416 1.90389 D1 0.01136 -0.00009 0.00041 -0.00522 -0.00481 0.00655 D2 2.13478 0.00017 0.00032 -0.00179 -0.00147 2.13331 D3 -2.15413 0.00021 0.00001 -0.00085 -0.00083 -2.15496 D4 -3.12921 -0.00024 -0.00009 -0.00856 -0.00865 -3.13786 D5 -1.00579 0.00002 -0.00018 -0.00513 -0.00531 -1.01110 D6 0.98849 0.00006 -0.00049 -0.00419 -0.00468 0.98382 D7 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D8 -3.14055 -0.00016 -0.00053 -0.00343 -0.00395 3.13868 D9 3.14070 0.00016 0.00052 0.00342 0.00394 -3.13855 D10 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D11 0.35985 0.00008 0.00049 -0.00230 -0.00181 0.35804 D12 -1.76174 0.00016 0.00035 -0.00119 -0.00084 -1.76257 D13 2.52022 -0.00011 0.00034 -0.00402 -0.00369 2.51653 D14 -2.80381 0.00003 0.00013 -0.00236 -0.00222 -2.80603 D15 1.35779 0.00011 -0.00001 -0.00124 -0.00125 1.35655 D16 -0.64343 -0.00016 -0.00002 -0.00408 -0.00410 -0.64753 D17 0.00031 0.00000 0.00000 -0.00017 -0.00017 0.00014 D18 3.11899 -0.00005 -0.00038 -0.00005 -0.00043 3.11857 D19 -3.11862 0.00005 0.00038 -0.00013 0.00024 -3.11838 D20 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00005 D21 -0.34099 -0.00006 -0.00046 0.00231 0.00185 -0.33915 D22 -2.94079 0.00020 0.00048 0.00615 0.00663 -2.93417 D23 0.83954 0.00003 -0.00032 0.00252 0.00221 0.84174 D24 1.78135 -0.00013 -0.00034 0.00171 0.00137 1.78272 D25 -0.81845 0.00013 0.00059 0.00555 0.00615 -0.81230 D26 2.96188 -0.00004 -0.00020 0.00192 0.00173 2.96360 D27 -2.50771 -0.00002 -0.00028 0.00316 0.00288 -2.50483 D28 1.17567 0.00024 0.00066 0.00700 0.00766 1.18333 D29 -1.32719 0.00007 -0.00014 0.00337 0.00324 -1.32395 D30 -0.00054 0.00000 -0.00004 0.00030 0.00026 -0.00027 D31 -2.56857 0.00037 0.00099 0.00481 0.00581 -2.56276 D32 2.56771 -0.00037 -0.00104 -0.00437 -0.00541 2.56230 D33 -0.00032 0.00000 -0.00001 0.00015 0.00014 -0.00018 D34 2.58251 -0.00007 -0.00130 0.00167 0.00037 2.58288 D35 0.45538 0.00003 -0.00087 0.00050 -0.00037 0.45501 D36 -1.53762 -0.00009 -0.00090 -0.00048 -0.00138 -1.53900 D37 -0.01068 0.00008 -0.00039 0.00489 0.00451 -0.00617 D38 -2.13781 0.00019 0.00005 0.00372 0.00376 -2.13405 D39 2.15238 0.00007 0.00002 0.00274 0.00275 2.15513 D40 -1.22434 0.00005 -0.00096 0.00589 0.00492 -1.21942 D41 2.93171 0.00016 -0.00053 0.00472 0.00418 2.93589 D42 0.93872 0.00004 -0.00056 0.00373 0.00317 0.94189 D43 2.42235 -0.00049 0.00051 -0.00514 -0.00463 2.41771 D44 -0.02765 -0.00009 0.00024 -0.00078 -0.00054 -0.02819 D45 -0.04437 -0.00043 0.00012 -0.00729 -0.00718 -0.05155 D46 -2.49437 -0.00003 -0.00014 -0.00294 -0.00309 -2.49745 D47 0.34192 0.00006 0.00051 -0.00282 -0.00231 0.33961 D48 -1.78012 0.00012 0.00041 -0.00240 -0.00199 -1.78211 D49 2.50894 0.00001 0.00035 -0.00387 -0.00352 2.50542 D50 2.94149 -0.00020 -0.00045 -0.00652 -0.00697 2.93452 D51 0.81946 -0.00014 -0.00055 -0.00611 -0.00666 0.81280 D52 -1.17466 -0.00025 -0.00061 -0.00758 -0.00819 -1.18285 D53 -0.83882 -0.00003 0.00037 -0.00294 -0.00257 -0.84140 D54 -2.96086 0.00004 0.00027 -0.00252 -0.00226 -2.96312 D55 1.32820 -0.00007 0.00020 -0.00399 -0.00379 1.32442 D56 0.01121 -0.00009 0.00040 -0.00512 -0.00472 0.00648 D57 2.13847 -0.00020 -0.00003 -0.00398 -0.00402 2.13445 D58 -2.15171 -0.00007 0.00000 -0.00301 -0.00301 -2.15472 D59 -2.58181 0.00007 0.00134 -0.00204 -0.00070 -2.58251 D60 -0.45455 -0.00004 0.00091 -0.00090 0.00001 -0.45454 D61 1.53846 0.00009 0.00095 0.00007 0.00101 1.53947 D62 1.22474 -0.00005 0.00097 -0.00608 -0.00510 1.21963 D63 -2.93119 -0.00016 0.00054 -0.00494 -0.00439 -2.93558 D64 -0.93818 -0.00004 0.00057 -0.00397 -0.00339 -0.94157 D65 -2.42236 0.00049 -0.00053 0.00516 0.00463 -2.41773 D66 0.02769 0.00009 -0.00027 0.00083 0.00056 0.02826 D67 0.04447 0.00043 -0.00012 0.00723 0.00712 0.05159 D68 2.49452 0.00003 0.00015 0.00290 0.00305 2.49758 D69 -0.36054 -0.00008 -0.00051 0.00270 0.00218 -0.35836 D70 2.80335 -0.00002 -0.00015 0.00260 0.00244 2.80580 D71 1.76061 -0.00015 -0.00038 0.00183 0.00145 1.76206 D72 -1.35868 -0.00010 -0.00003 0.00174 0.00171 -1.35697 D73 -2.52124 0.00011 -0.00037 0.00463 0.00426 -2.51698 D74 0.64266 0.00016 -0.00002 0.00454 0.00452 0.64718 D75 -0.01175 0.00009 -0.00042 0.00534 0.00493 -0.00682 D76 -2.13530 -0.00017 -0.00033 0.00196 0.00164 -2.13367 D77 2.15361 -0.00021 -0.00002 0.00101 0.00099 2.15460 D78 3.12899 0.00024 0.00009 0.00862 0.00872 3.13771 D79 1.00544 -0.00002 0.00018 0.00524 0.00543 1.01087 D80 -0.98883 -0.00006 0.00049 0.00429 0.00478 -0.98405 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.015840 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-3.784953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995212 1.901279 1.555983 2 6 0 -0.409011 -2.121314 -1.380263 3 6 0 -1.368061 -1.102411 -0.824708 4 6 0 -0.713600 0.192845 -0.337165 5 6 0 0.787001 0.184253 -0.024964 6 6 0 -1.647686 1.084967 0.475885 7 6 0 1.567333 -1.119244 -0.213614 8 6 0 0.898561 -2.128789 -1.108133 9 6 0 0.308787 1.893859 1.827282 10 6 0 1.328984 1.068159 1.095087 11 6 0 0.271245 0.824616 -1.290895 12 17 0 0.339187 2.590809 -1.568750 13 1 0 -1.660015 2.535302 2.139213 14 1 0 -0.830167 -2.895026 -2.018642 15 1 0 -1.913242 -1.555937 0.017238 16 1 0 -2.136867 -0.861232 -1.572903 17 1 0 -2.416322 0.449288 0.937720 18 1 0 -2.194112 1.754271 -0.204591 19 1 0 1.725862 -1.576752 0.774991 20 1 0 2.573563 -0.888370 -0.592034 21 1 0 1.530919 -2.908499 -1.527294 22 1 0 0.692688 2.521917 2.628700 23 1 0 1.842962 0.425361 1.823654 24 1 0 2.108486 1.730079 0.690323 25 1 0 0.462817 0.311066 -2.226119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.014622 0.000000 3 C 3.850826 1.505517 0.000000 4 C 2.565553 2.556592 1.530917 0.000000 5 C 2.936641 2.929663 2.634272 1.532758 0.000000 6 C 1.502897 3.906385 2.560148 1.526253 2.643830 7 C 4.338395 2.504227 2.998375 2.634293 1.530886 8 C 5.188963 1.335611 2.504267 2.929750 2.556533 9 C 1.331943 5.188950 4.338491 2.936589 2.565591 10 C 2.511654 4.395535 3.958666 2.643798 1.526286 11 C 3.296640 3.024771 2.572565 1.509522 1.509520 12 Cl 3.466992 4.774875 4.136202 2.894027 2.894016 13 H 1.088166 5.969573 4.701385 3.537690 4.024796 14 H 5.984123 1.087901 2.219972 3.517940 4.008983 15 H 3.893953 2.129641 1.100810 2.150113 3.212687 16 H 4.327213 2.147184 1.099557 2.159587 3.469605 17 H 2.123695 4.001292 2.571531 2.142512 3.355337 18 H 2.135087 4.425941 3.037687 2.155816 3.374057 19 H 4.484517 3.082102 3.515166 3.212372 2.150005 20 H 5.013210 3.322229 3.954282 3.469788 2.159604 21 H 6.246752 2.098716 3.487071 4.009066 3.517887 22 H 2.094020 6.232585 5.413729 4.024745 3.537725 23 H 3.210174 4.671404 4.433799 3.355475 2.142562 24 H 3.226704 5.045627 4.733360 3.373868 2.155814 25 H 4.354185 2.718828 2.704437 2.228470 2.228511 6 7 8 9 10 6 C 0.000000 7 C 3.958573 0.000000 8 C 4.395533 1.505523 0.000000 9 C 2.511646 3.850712 5.014598 0.000000 10 C 3.040437 2.560125 3.906394 1.502895 0.000000 11 C 2.621372 2.572736 3.024818 3.296623 2.621266 12 Cl 3.224245 4.136330 4.774900 3.466944 3.224003 13 H 2.206872 5.413620 6.232600 2.094023 3.489531 14 H 4.767740 3.487052 2.098725 6.246741 5.483072 15 H 2.693558 3.515451 3.082345 4.484950 4.308094 16 H 2.867843 3.954154 3.322127 5.013283 4.780465 17 H 1.099173 4.433437 4.671235 3.210035 3.799353 18 H 1.099817 4.733460 5.045708 3.226841 3.817345 19 H 4.307555 1.100811 2.129630 3.893656 2.693608 20 H 4.780528 1.099547 2.147237 4.327020 2.867640 21 H 5.483068 2.220026 1.087898 5.984098 4.767753 22 H 3.489525 4.701256 5.969536 1.088167 2.206865 23 H 3.799497 2.571427 4.001368 2.123722 1.099169 24 H 3.817195 3.037860 4.425971 2.135045 1.099816 25 H 3.514822 2.704795 2.718944 4.354196 3.514804 11 12 13 14 15 11 C 0.000000 12 Cl 1.789206 0.000000 13 H 4.292069 4.212942 0.000000 14 H 3.946956 5.627093 6.889475 0.000000 15 H 3.485719 4.978384 4.615750 2.666649 0.000000 16 H 2.953069 4.248229 5.054071 2.458142 1.749620 17 H 3.511498 4.296666 2.523300 4.737130 2.263030 18 H 2.849965 2.996386 2.527585 5.173692 3.329501 19 H 3.485737 4.978409 5.498568 4.009428 3.717217 20 H 2.953540 4.248659 6.091340 4.200864 4.576929 21 H 3.947000 5.627107 7.297966 2.411707 4.009645 22 H 4.292048 4.212873 2.403121 7.297955 5.499046 23 H 3.511426 4.296384 4.101497 5.738799 4.614949 24 H 2.849657 2.995778 4.116949 6.112755 5.236912 25 H 1.084009 2.375847 5.339454 3.463218 3.763510 16 17 18 19 20 16 H 0.000000 17 H 2.845837 0.000000 18 H 2.952357 1.748495 0.000000 19 H 4.576597 4.614000 5.236553 0.000000 20 H 4.811547 5.387803 5.464832 1.749635 0.000000 21 H 4.200719 5.738618 6.112841 2.666846 2.458198 22 H 6.091432 4.101359 4.117091 4.615492 5.053798 23 H 5.388038 4.350511 4.709326 2.263153 2.845209 24 H 5.464440 4.709089 4.394748 3.329970 2.952459 25 H 2.925633 4.280003 3.637126 3.763747 2.926454 21 22 23 24 25 21 H 0.000000 22 H 6.889436 0.000000 23 H 4.737176 2.523247 0.000000 24 H 5.173762 2.527607 1.748495 0.000000 25 H 3.463350 5.339473 4.280014 3.636957 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 2.004392 -1.421623 0.666056 2 6 0 -2.793183 0.037730 0.667737 3 6 0 -1.588815 -0.315461 1.499203 4 6 0 -0.249616 -0.200375 0.766396 5 6 0 -0.249648 -0.200416 -0.766362 6 6 0 0.919263 -0.828740 1.520272 7 6 0 -1.588775 -0.315903 -1.499173 8 6 0 -2.793169 0.037616 -0.667874 9 6 0 2.004408 -1.421644 -0.665888 10 6 0 0.919389 -0.828653 -1.520165 11 6 0 -0.034093 1.082126 -0.000023 12 17 0 1.531760 1.947782 -0.000099 13 1 0 2.836956 -1.873357 1.201665 14 1 0 -3.706393 0.282899 1.205760 15 1 0 -1.701646 -1.349695 1.858942 16 1 0 -1.561102 0.306376 2.405611 17 1 0 0.523104 -1.617623 2.175179 18 1 0 1.358244 -0.081630 2.197561 19 1 0 -1.701492 -1.350372 -1.858275 20 1 0 -1.561074 0.305397 -2.405937 21 1 0 -3.706359 0.282737 -1.205947 22 1 0 2.836988 -1.873398 -1.201456 23 1 0 0.523376 -1.617388 -2.175332 24 1 0 1.358489 -0.081373 -2.197187 25 1 0 -0.839923 1.807187 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972331 0.7251953 0.6812619 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 808.7479330221 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -887.153355790 A.U. after 13 cycles Convg = 0.6470D-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 -0.000031245 -0.000055155 -0.000135921 2 6 0.000116106 0.000169416 0.000088236 3 6 0.000009504 -0.000064684 0.000012100 4 6 0.000031985 -0.000206846 -0.000327545 5 6 0.000097722 -0.000174135 -0.000289290 6 6 0.000183989 0.000052001 0.000477615 7 6 -0.000021948 -0.000072388 0.000000022 8 6 -0.000145172 0.000172392 0.000042481 9 6 0.000082528 -0.000051663 -0.000113223 10 6 -0.000359617 0.000048515 0.000359449 11 6 -0.000080450 0.000213736 0.000385247 12 17 0.000017503 -0.000188063 -0.000088505 13 1 -0.000029911 0.000060406 0.000012895 14 1 -0.000003613 -0.000087053 -0.000000608 15 1 -0.000041615 0.000003709 0.000034432 16 1 -0.000055918 0.000028104 -0.000106113 17 1 -0.000000170 -0.000012486 0.000054271 18 1 -0.000165247 0.000081232 -0.000167253 19 1 0.000030864 0.000001033 0.000045871 20 1 0.000095358 0.000029977 -0.000079225 21 1 0.000004869 -0.000089172 0.000005645 22 1 0.000023117 0.000061464 0.000022532 23 1 -0.000023317 -0.000014494 0.000051067 24 1 0.000221660 0.000078084 -0.000085568 25 1 0.000043021 0.000016071 -0.000198612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477615 RMS 0.000138410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232281 RMS 0.000057578 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 1 2 3 4 DE= -4.29D-05 DEPred=-3.78D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1689D-01 Trust test= 1.13D+00 RLast= 3.90D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00549 0.00662 0.00889 0.01058 0.01420 Eigenvalues --- 0.01476 0.01693 0.01731 0.01881 0.01936 Eigenvalues --- 0.02672 0.02733 0.03064 0.03654 0.03900 Eigenvalues --- 0.04033 0.04317 0.05452 0.05763 0.05777 Eigenvalues --- 0.05818 0.07003 0.09086 0.09399 0.09739 Eigenvalues --- 0.09775 0.09958 0.09979 0.10241 0.10380 Eigenvalues --- 0.11224 0.11407 0.15094 0.15628 0.15995 Eigenvalues --- 0.16000 0.16076 0.18047 0.18544 0.19329 Eigenvalues --- 0.21700 0.21875 0.21994 0.23282 0.27492 Eigenvalues --- 0.28714 0.29413 0.29481 0.30240 0.30628 Eigenvalues --- 0.31594 0.31881 0.31989 0.32060 0.32105 Eigenvalues --- 0.32225 0.32254 0.32316 0.32404 0.32502 Eigenvalues --- 0.32541 0.33639 0.34508 0.34703 0.34710 Eigenvalues --- 0.34868 0.34931 0.55734 0.558661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.59269336D-06. DIIS coeffs: 1.19648 -0.18364 -0.01283 Iteration 1 RMS(Cart)= 0.00326297 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84006 -0.00010 -0.00050 -0.00021 -0.00071 2.83936 R2 2.51701 0.00001 0.00006 -0.00008 -0.00002 2.51699 R3 2.05634 0.00006 0.00004 0.00016 0.00019 2.05653 R4 2.84501 -0.00007 -0.00047 0.00000 -0.00046 2.84455 R5 2.52394 -0.00010 0.00027 -0.00030 -0.00003 2.52391 R6 2.05584 0.00006 0.00000 0.00020 0.00020 2.05603 R7 2.89301 -0.00002 -0.00023 0.00014 -0.00009 2.89292 R8 2.08023 0.00004 0.00029 -0.00012 0.00018 2.08040 R9 2.07786 0.00012 0.00020 0.00023 0.00043 2.07829 R10 2.89649 0.00001 0.00048 0.00037 0.00084 2.89734 R11 2.88420 0.00023 0.00011 0.00094 0.00105 2.88525 R12 2.85258 0.00001 -0.00073 -0.00018 -0.00091 2.85167 R13 2.89295 -0.00001 -0.00022 0.00016 -0.00006 2.89290 R14 2.88426 0.00022 0.00011 0.00092 0.00103 2.88529 R15 2.85258 0.00001 -0.00073 -0.00018 -0.00091 2.85167 R16 2.07714 0.00003 0.00035 -0.00016 0.00019 2.07732 R17 2.07835 0.00023 0.00024 0.00057 0.00081 2.07917 R18 2.84503 -0.00007 -0.00047 0.00000 -0.00047 2.84456 R19 2.08023 0.00004 0.00029 -0.00012 0.00017 2.08040 R20 2.07784 0.00012 0.00021 0.00024 0.00044 2.07829 R21 2.05583 0.00007 0.00000 0.00020 0.00020 2.05603 R22 2.84006 -0.00010 -0.00050 -0.00021 -0.00071 2.83935 R23 2.05634 0.00006 0.00004 0.00016 0.00019 2.05653 R24 2.07713 0.00003 0.00035 -0.00016 0.00019 2.07732 R25 2.07835 0.00023 0.00024 0.00057 0.00081 2.07917 R26 3.38111 -0.00017 0.00058 -0.00041 0.00016 3.38127 R27 2.04848 0.00017 0.00040 0.00029 0.00069 2.04917 A1 2.17535 0.00001 0.00011 -0.00014 -0.00004 2.17531 A2 2.02242 0.00000 0.00014 0.00018 0.00032 2.02275 A3 2.08541 -0.00001 -0.00025 -0.00003 -0.00028 2.08512 A4 2.15586 0.00007 0.00040 0.00049 0.00088 2.15674 A5 2.03896 0.00000 -0.00004 0.00014 0.00010 2.03907 A6 2.08815 -0.00007 -0.00036 -0.00064 -0.00100 2.08715 A7 2.00181 -0.00010 -0.00052 -0.00004 -0.00057 2.00124 A8 1.89536 0.00003 0.00018 0.00017 0.00035 1.89571 A9 1.92064 0.00003 0.00023 -0.00012 0.00010 1.92074 A10 1.89306 0.00002 -0.00001 -0.00020 -0.00020 1.89286 A11 1.90713 0.00003 -0.00009 0.00024 0.00015 1.90728 A12 1.83851 -0.00001 0.00028 -0.00004 0.00024 1.83874 A13 2.06991 0.00003 0.00027 0.00032 0.00059 2.07051 A14 1.98510 0.00002 -0.00052 0.00029 -0.00024 1.98487 A15 2.01728 0.00002 0.00063 -0.00003 0.00060 2.01788 A16 2.08742 -0.00006 -0.00012 -0.00047 -0.00059 2.08683 A17 2.08429 -0.00002 0.00030 -0.00023 0.00007 2.08437 A18 2.06997 0.00003 0.00028 0.00030 0.00057 2.07055 A19 2.08734 -0.00006 -0.00011 -0.00044 -0.00055 2.08678 A20 1.98508 0.00003 -0.00052 0.00030 -0.00022 1.98486 A21 2.01753 0.00001 0.00058 -0.00013 0.00045 2.01798 A22 2.08412 -0.00002 0.00033 -0.00016 0.00016 2.08428 A23 2.02043 0.00005 0.00001 0.00063 0.00063 2.02106 A24 1.89204 -0.00002 -0.00018 0.00006 -0.00012 1.89192 A25 1.90690 0.00000 0.00011 0.00005 0.00017 1.90707 A26 1.88994 0.00001 0.00062 -0.00012 0.00050 1.89044 A27 1.90730 -0.00005 -0.00073 -0.00031 -0.00104 1.90625 A28 1.83846 0.00000 0.00020 -0.00040 -0.00019 1.83827 A29 2.00177 -0.00010 -0.00052 -0.00002 -0.00054 2.00122 A30 1.89295 0.00002 0.00003 -0.00014 -0.00012 1.89284 A31 1.90720 0.00003 -0.00012 0.00020 0.00009 1.90729 A32 1.89534 0.00003 0.00019 0.00018 0.00037 1.89571 A33 1.92072 0.00003 0.00021 -0.00016 0.00005 1.92077 A34 1.83854 -0.00001 0.00028 -0.00006 0.00022 1.83876 A35 2.15579 0.00007 0.00041 0.00052 0.00092 2.15671 A36 2.08814 -0.00007 -0.00036 -0.00063 -0.00099 2.08715 A37 2.03904 -0.00001 -0.00004 0.00010 0.00006 2.03910 A38 2.17536 0.00001 0.00011 -0.00015 -0.00004 2.17533 A39 2.08540 -0.00001 -0.00026 -0.00003 -0.00028 2.08512 A40 2.02242 0.00000 0.00014 0.00018 0.00032 2.02274 A41 2.02044 0.00005 0.00001 0.00062 0.00062 2.02106 A42 1.88998 0.00001 0.00061 -0.00014 0.00047 1.89045 A43 1.90726 -0.00005 -0.00073 -0.00029 -0.00102 1.90624 A44 1.89209 -0.00002 -0.00018 0.00004 -0.00014 1.89195 A45 1.90685 0.00000 0.00011 0.00007 0.00019 1.90704 A46 1.83847 0.00000 0.00020 -0.00040 -0.00020 1.83827 A47 2.13653 0.00003 0.00094 0.00057 0.00150 2.13802 A48 2.05117 0.00006 -0.00047 0.00019 -0.00028 2.05089 A49 2.13651 0.00003 0.00095 0.00056 0.00150 2.13801 A50 2.05124 0.00007 -0.00048 0.00015 -0.00033 2.05091 A51 1.90389 -0.00012 -0.00080 -0.00101 -0.00181 1.90208 D1 0.00655 -0.00003 -0.00105 -0.00559 -0.00664 -0.00009 D2 2.13331 0.00000 -0.00037 -0.00527 -0.00564 2.12767 D3 -2.15496 -0.00001 -0.00017 -0.00568 -0.00585 -2.16081 D4 -3.13786 -0.00003 -0.00168 -0.00357 -0.00524 3.14008 D5 -1.01110 0.00000 -0.00100 -0.00325 -0.00425 -1.01535 D6 0.98382 -0.00001 -0.00080 -0.00366 -0.00446 0.97936 D7 0.00013 0.00000 -0.00001 -0.00005 -0.00006 0.00007 D8 3.13868 0.00000 -0.00065 0.00209 0.00144 3.14012 D9 -3.13855 0.00000 0.00065 -0.00215 -0.00150 -3.14005 D10 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D11 0.35804 0.00000 -0.00048 -0.00239 -0.00287 0.35517 D12 -1.76257 0.00002 -0.00025 -0.00223 -0.00248 -1.76505 D13 2.51653 -0.00001 -0.00081 -0.00220 -0.00301 2.51352 D14 -2.80603 -0.00002 -0.00047 -0.00294 -0.00341 -2.80944 D15 1.35655 0.00000 -0.00024 -0.00278 -0.00303 1.35352 D16 -0.64753 -0.00003 -0.00080 -0.00276 -0.00356 -0.65109 D17 0.00014 0.00000 -0.00003 -0.00008 -0.00012 0.00002 D18 3.11857 -0.00002 0.00001 -0.00059 -0.00058 3.11798 D19 -3.11838 0.00002 -0.00005 0.00048 0.00043 -3.11795 D20 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D21 -0.33915 0.00001 0.00048 0.00229 0.00277 -0.33638 D22 -2.93417 0.00004 0.00118 0.00220 0.00338 -2.93078 D23 0.84174 0.00002 0.00051 0.00224 0.00275 0.84450 D24 1.78272 0.00000 0.00035 0.00233 0.00268 1.78540 D25 -0.81230 0.00003 0.00106 0.00224 0.00330 -0.80900 D26 2.96360 0.00001 0.00039 0.00228 0.00267 2.96627 D27 -2.50483 0.00001 0.00063 0.00230 0.00293 -2.50190 D28 1.18333 0.00004 0.00134 0.00221 0.00355 1.18688 D29 -1.32395 0.00003 0.00067 0.00225 0.00292 -1.32103 D30 -0.00027 0.00000 0.00006 0.00011 0.00017 -0.00010 D31 -2.56276 0.00000 0.00090 -0.00029 0.00060 -2.56215 D32 2.56230 0.00000 -0.00081 0.00047 -0.00034 2.56196 D33 -0.00018 0.00000 0.00003 0.00006 0.00009 -0.00009 D34 2.58288 0.00003 0.00039 0.00565 0.00604 2.58893 D35 0.45501 0.00002 0.00014 0.00524 0.00538 0.46038 D36 -1.53900 0.00004 -0.00005 0.00593 0.00589 -1.53311 D37 -0.00617 0.00003 0.00098 0.00528 0.00626 0.00009 D38 -2.13405 0.00001 0.00073 0.00487 0.00560 -2.12845 D39 2.15513 0.00003 0.00054 0.00557 0.00610 2.16124 D40 -1.21942 0.00007 0.00121 0.00569 0.00690 -1.21252 D41 2.93589 0.00005 0.00095 0.00528 0.00624 2.94212 D42 0.94189 0.00007 0.00076 0.00598 0.00674 0.94863 D43 2.41771 -0.00006 -0.00104 -0.00097 -0.00200 2.41571 D44 -0.02819 0.00002 -0.00017 -0.00018 -0.00034 -0.02853 D45 -0.05155 -0.00009 -0.00144 -0.00112 -0.00257 -0.05412 D46 -2.49745 -0.00001 -0.00057 -0.00033 -0.00091 -2.49836 D47 0.33961 -0.00001 -0.00058 -0.00249 -0.00307 0.33654 D48 -1.78211 0.00000 -0.00049 -0.00260 -0.00309 -1.78520 D49 2.50542 -0.00002 -0.00078 -0.00255 -0.00333 2.50209 D50 2.93452 -0.00004 -0.00126 -0.00234 -0.00360 2.93092 D51 0.81280 -0.00003 -0.00117 -0.00245 -0.00362 0.80918 D52 -1.18285 -0.00004 -0.00146 -0.00241 -0.00386 -1.18672 D53 -0.84140 -0.00002 -0.00060 -0.00239 -0.00299 -0.84439 D54 -2.96312 -0.00001 -0.00051 -0.00250 -0.00301 -2.96613 D55 1.32442 -0.00003 -0.00079 -0.00246 -0.00325 1.32116 D56 0.00648 -0.00003 -0.00103 -0.00540 -0.00642 0.00006 D57 2.13445 -0.00002 -0.00078 -0.00502 -0.00580 2.12865 D58 -2.15472 -0.00004 -0.00059 -0.00572 -0.00631 -2.16103 D59 -2.58251 -0.00003 -0.00047 -0.00580 -0.00627 -2.58878 D60 -0.45454 -0.00002 -0.00022 -0.00542 -0.00565 -0.46018 D61 1.53947 -0.00004 -0.00004 -0.00612 -0.00615 1.53331 D62 1.21963 -0.00006 -0.00124 -0.00577 -0.00701 1.21262 D63 -2.93558 -0.00005 -0.00100 -0.00539 -0.00639 -2.94197 D64 -0.94157 -0.00007 -0.00081 -0.00609 -0.00690 -0.94847 D65 -2.41773 0.00005 0.00104 0.00100 0.00204 -2.41569 D66 0.02826 -0.00003 0.00018 0.00014 0.00031 0.02857 D67 0.05159 0.00009 0.00143 0.00112 0.00256 0.05415 D68 2.49758 0.00001 0.00056 0.00026 0.00083 2.49840 D69 -0.35836 0.00000 0.00056 0.00256 0.00311 -0.35525 D70 2.80580 0.00002 0.00052 0.00306 0.00358 2.80938 D71 1.76206 -0.00002 0.00038 0.00249 0.00287 1.76493 D72 -1.35697 0.00000 0.00034 0.00299 0.00333 -1.35364 D73 -2.51698 0.00001 0.00093 0.00243 0.00336 -2.51362 D74 0.64718 0.00003 0.00089 0.00293 0.00383 0.65100 D75 -0.00682 0.00003 0.00107 0.00570 0.00677 -0.00005 D76 -2.13367 0.00000 0.00040 0.00542 0.00582 -2.12785 D77 2.15460 0.00001 0.00020 0.00583 0.00603 2.16063 D78 3.13771 0.00003 0.00169 0.00362 0.00531 -3.14016 D79 1.01087 0.00000 0.00102 0.00334 0.00437 1.01523 D80 -0.98405 0.00001 0.00082 0.00376 0.00457 -0.97948 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012036 0.001800 NO RMS Displacement 0.003262 0.001200 NO Predicted change in Energy=-5.086061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994843 1.903720 1.554147 2 6 0 -0.409040 -2.121183 -1.380171 3 6 0 -1.368654 -1.102065 -0.826654 4 6 0 -0.713819 0.192241 -0.337241 5 6 0 0.787211 0.183659 -0.024909 6 6 0 -1.647935 1.083058 0.478247 7 6 0 1.568705 -1.118852 -0.215306 8 6 0 0.898516 -2.128658 -1.108049 9 6 0 0.309139 1.896285 1.825479 10 6 0 1.328190 1.066161 1.097472 11 6 0 0.270924 0.825654 -1.289222 12 17 0 0.338963 2.591846 -1.567619 13 1 0 -1.659013 2.540367 2.135425 14 1 0 -0.829557 -2.896417 -2.017301 15 1 0 -1.916135 -1.555159 0.014153 16 1 0 -2.135595 -0.859881 -1.576772 17 1 0 -2.413253 0.446129 0.944089 18 1 0 -2.198917 1.749167 -0.202386 19 1 0 1.730178 -1.575977 0.773102 20 1 0 2.573866 -0.886820 -0.596532 21 1 0 1.529770 -2.909898 -1.526303 22 1 0 0.693236 2.526955 2.624887 23 1 0 1.837315 0.422051 1.828436 24 1 0 2.112053 1.724748 0.694525 25 1 0 0.462796 0.313369 -2.225500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.015300 0.000000 3 C 3.852621 1.505271 0.000000 4 C 2.566219 2.555880 1.530870 0.000000 5 C 2.937302 2.929172 2.635078 1.533204 0.000000 6 C 1.502523 3.905860 2.560377 1.526810 2.644243 7 C 4.340355 2.504606 3.000351 2.635099 1.530856 8 C 5.189621 1.335593 2.504623 2.929222 2.555855 9 C 1.331933 5.189607 4.340380 2.937272 2.566237 10 C 2.511282 4.394980 3.959348 2.644227 1.526829 11 C 3.293803 3.025635 2.572602 1.509039 1.509039 12 Cl 3.463809 4.775698 4.136418 2.894872 2.894865 13 H 1.088267 5.970921 4.703778 3.538526 4.025559 14 H 5.985305 1.088006 2.219902 3.517927 4.008795 15 H 3.896692 2.129755 1.100903 2.149988 3.214513 16 H 4.329140 2.147214 1.099785 2.159825 3.469877 17 H 2.123353 4.001268 2.573640 2.143442 3.354224 18 H 2.135202 4.423850 3.034562 2.155857 3.376281 19 H 4.488213 3.083842 3.519456 3.214432 2.149959 20 H 5.014800 3.321968 3.955092 3.469939 2.159818 21 H 6.247701 2.098192 3.486923 4.008844 3.517908 22 H 2.093924 6.233834 5.416116 4.025530 3.538543 23 H 3.208068 4.670044 4.432908 3.354289 2.143464 24 H 3.228588 5.044944 4.734995 3.376191 2.155863 25 H 4.351971 2.720611 2.704521 2.228142 2.228154 6 7 8 9 10 6 C 0.000000 7 C 3.959318 0.000000 8 C 4.394983 1.505275 0.000000 9 C 2.511277 3.852579 5.015289 0.000000 10 C 3.039909 2.560375 3.905869 1.502519 0.000000 11 C 2.621493 2.572671 3.025666 3.293794 2.621444 12 Cl 3.226418 4.136459 4.775716 3.463786 3.226297 13 H 2.206832 5.416085 6.233849 2.093927 3.489127 14 H 4.767990 3.486916 2.098197 6.247686 5.482674 15 H 2.692119 3.519535 3.083909 4.488342 4.309355 16 H 2.869830 3.955059 3.321946 5.014826 4.781111 17 H 1.099272 4.432759 4.669970 3.207993 3.795571 18 H 1.100247 4.735048 5.044982 3.228657 3.820551 19 H 4.309182 1.100903 2.129752 3.896595 2.692156 20 H 4.781127 1.099782 2.147233 4.329065 2.869755 21 H 5.482676 2.219927 1.088005 5.985297 4.768006 22 H 3.489124 4.703727 5.970903 1.088269 2.206826 23 H 3.795644 2.573600 4.001301 2.123370 1.099270 24 H 3.820478 3.034647 4.423877 2.135177 1.100247 25 H 3.515375 2.704657 2.720670 4.351972 3.515359 11 12 13 14 15 11 C 0.000000 12 Cl 1.789293 0.000000 13 H 4.288719 4.207980 0.000000 14 H 3.949047 5.629270 6.891426 0.000000 15 H 3.485726 4.978465 4.619442 2.665788 0.000000 16 H 2.952125 4.247109 5.056601 2.459122 1.750033 17 H 3.512339 4.299706 2.524676 4.738200 2.262093 18 H 2.852053 3.002466 2.526431 5.172090 3.323466 19 H 3.485747 4.978473 5.503346 4.010256 3.724517 20 H 2.952275 4.247225 6.093149 4.200042 4.580362 21 H 3.949082 5.629291 7.299450 2.409914 4.010309 22 H 4.288709 4.207948 2.402671 7.299437 5.503490 23 H 3.512303 4.299565 4.099490 5.737084 4.614041 24 H 2.851908 3.002166 4.118539 6.112466 5.238988 25 H 1.084374 2.374784 5.336596 3.466447 3.763875 16 17 18 19 20 16 H 0.000000 17 H 2.852630 0.000000 18 H 2.949589 1.748786 0.000000 19 H 4.580272 4.613694 5.238887 0.000000 20 H 4.810470 5.387172 5.466556 1.750041 0.000000 21 H 4.200002 5.737002 6.112508 2.665853 2.459158 22 H 6.093183 4.099414 4.118614 4.619351 5.056498 23 H 5.387282 4.341657 4.709209 2.262150 2.852388 24 H 5.466407 4.709091 4.403352 3.323671 2.949642 25 H 2.923867 4.282007 3.638575 3.763973 2.924142 21 22 23 24 25 21 H 0.000000 22 H 6.891411 0.000000 23 H 4.738222 2.524653 0.000000 24 H 5.172144 2.526435 1.748787 0.000000 25 H 3.466520 5.336602 4.281998 3.638486 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 -2.005662 -1.419193 -0.665893 2 6 0 2.793322 0.037852 -0.667772 3 6 0 1.589409 -0.313677 -1.500155 4 6 0 0.250506 -0.200568 -0.766597 5 6 0 0.250526 -0.200463 0.766607 6 6 0 -0.917919 -0.831793 -1.519914 7 6 0 1.589393 -0.313606 1.500196 8 6 0 2.793323 0.037900 0.667821 9 6 0 -2.005664 -1.419098 0.666040 10 6 0 -0.917977 -0.831507 1.519995 11 6 0 0.032771 1.080932 -0.000079 12 17 0 -1.532954 1.946999 -0.000105 13 1 0 -2.839982 -1.868242 -1.201233 14 1 0 3.707570 0.281479 -1.204945 15 1 0 1.702131 -1.347196 -1.862259 16 1 0 1.561455 0.310523 -2.405207 17 1 0 -0.521654 -1.624196 -2.170660 18 1 0 -1.354188 -0.086609 -2.201760 19 1 0 1.702076 -1.347143 1.862258 20 1 0 1.561431 0.310568 2.405263 21 1 0 3.707569 0.281580 1.204970 22 1 0 -2.839989 -1.868074 1.201438 23 1 0 -0.521773 -1.623728 2.170997 24 1 0 -1.354309 -0.086131 2.201591 25 1 0 0.837729 1.807505 -0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1976529 0.7248133 0.6811994 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 808.6979058010 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -887.153363074 A.U. after 13 cycles Convg = 0.5933D-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 0.000022230 0.000010462 0.000047498 2 6 0.000105721 -0.000027002 0.000005022 3 6 -0.000028660 0.000073206 0.000019494 4 6 -0.000139071 -0.000085141 0.000117361 5 6 0.000079627 -0.000068026 0.000175900 6 6 0.000068165 0.000087071 -0.000015917 7 6 0.000016236 0.000068909 0.000025308 8 6 -0.000101575 -0.000023224 -0.000036108 9 6 -0.000039476 0.000014488 0.000036347 10 6 -0.000054626 0.000082159 -0.000045988 11 6 0.000050935 0.000186533 -0.000242040 12 17 -0.000003890 -0.000136776 0.000014399 13 1 -0.000012962 0.000023867 -0.000058915 14 1 -0.000026502 -0.000013213 0.000025114 15 1 -0.000014084 -0.000006114 -0.000053788 16 1 0.000022243 -0.000009760 -0.000001277 17 1 0.000060262 -0.000037570 -0.000005894 18 1 -0.000067805 -0.000055466 0.000011629 19 1 0.000036340 -0.000006291 -0.000044034 20 1 -0.000019078 -0.000009718 -0.000011278 21 1 0.000015547 -0.000013771 0.000035123 22 1 0.000035564 0.000024064 -0.000049986 23 1 -0.000054318 -0.000037286 -0.000028402 24 1 0.000057689 -0.000057247 0.000038302 25 1 -0.000008515 0.000015847 0.000042128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242040 RMS 0.000064425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000133616 RMS 0.000026616 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 1 2 3 4 5 DE= -7.28D-06 DEPred=-5.09D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 3.77D-02 DXNew= 8.4853D-01 1.1314D-01 Trust test= 1.43D+00 RLast= 3.77D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00225 0.00662 0.00889 0.01057 0.01418 Eigenvalues --- 0.01491 0.01693 0.01731 0.01881 0.01936 Eigenvalues --- 0.02728 0.02736 0.03063 0.03656 0.04031 Eigenvalues --- 0.04077 0.04324 0.05486 0.05763 0.05779 Eigenvalues --- 0.05859 0.07176 0.09403 0.09529 0.09769 Eigenvalues --- 0.09808 0.09963 0.10181 0.10239 0.10851 Eigenvalues --- 0.11231 0.11408 0.15546 0.15704 0.15995 Eigenvalues --- 0.16000 0.16105 0.18059 0.18542 0.19426 Eigenvalues --- 0.21561 0.21878 0.21994 0.23668 0.27351 Eigenvalues --- 0.28722 0.29401 0.29480 0.30623 0.31020 Eigenvalues --- 0.31599 0.31977 0.32061 0.32105 0.32196 Eigenvalues --- 0.32226 0.32307 0.32404 0.32463 0.32541 Eigenvalues --- 0.32985 0.33965 0.34703 0.34708 0.34868 Eigenvalues --- 0.34907 0.37915 0.55726 0.559021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.90785855D-07. DIIS coeffs: 1.90515 -0.95120 0.04056 0.00549 Iteration 1 RMS(Cart)= 0.00553111 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83936 0.00001 -0.00052 -0.00004 -0.00056 2.83879 R2 2.51699 0.00000 -0.00004 0.00004 0.00000 2.51699 R3 2.05653 -0.00001 0.00017 -0.00011 0.00006 2.05658 R4 2.84455 0.00003 -0.00031 0.00000 -0.00030 2.84425 R5 2.52391 -0.00007 -0.00010 0.00009 -0.00001 2.52389 R6 2.05603 0.00001 0.00018 -0.00006 0.00012 2.05615 R7 2.89292 -0.00001 -0.00004 -0.00023 -0.00027 2.89266 R8 2.08040 -0.00004 0.00010 -0.00008 0.00002 2.08042 R9 2.07829 -0.00001 0.00035 -0.00014 0.00021 2.07850 R10 2.89734 0.00002 0.00064 -0.00001 0.00062 2.89796 R11 2.88525 -0.00003 0.00094 -0.00049 0.00045 2.88570 R12 2.85167 0.00010 -0.00060 0.00028 -0.00032 2.85135 R13 2.89290 -0.00001 -0.00001 -0.00022 -0.00023 2.89267 R14 2.88529 -0.00004 0.00091 -0.00050 0.00041 2.88570 R15 2.85167 0.00010 -0.00060 0.00028 -0.00031 2.85136 R16 2.07732 -0.00002 0.00009 0.00006 0.00015 2.07747 R17 2.07917 -0.00001 0.00069 -0.00027 0.00042 2.07959 R18 2.84456 0.00003 -0.00031 0.00000 -0.00031 2.84424 R19 2.08040 -0.00004 0.00010 -0.00008 0.00001 2.08042 R20 2.07829 -0.00001 0.00036 -0.00014 0.00022 2.07851 R21 2.05603 0.00001 0.00018 -0.00006 0.00012 2.05616 R22 2.83935 0.00001 -0.00052 -0.00004 -0.00056 2.83879 R23 2.05653 -0.00001 0.00017 -0.00011 0.00006 2.05659 R24 2.07732 -0.00002 0.00010 0.00006 0.00015 2.07747 R25 2.07917 -0.00001 0.00069 -0.00027 0.00042 2.07959 R26 3.38127 -0.00013 -0.00003 -0.00005 -0.00008 3.38120 R27 2.04917 -0.00005 0.00053 -0.00023 0.00031 2.04948 A1 2.17531 -0.00002 -0.00007 -0.00010 -0.00019 2.17513 A2 2.02275 -0.00002 0.00025 -0.00018 0.00008 2.02283 A3 2.08512 0.00004 -0.00018 0.00028 0.00010 2.08523 A4 2.15674 0.00000 0.00070 0.00030 0.00100 2.15774 A5 2.03907 -0.00002 0.00009 -0.00035 -0.00026 2.03880 A6 2.08715 0.00002 -0.00080 0.00006 -0.00074 2.08641 A7 2.00124 0.00000 -0.00039 0.00002 -0.00037 2.00087 A8 1.89571 -0.00002 0.00028 -0.00015 0.00013 1.89584 A9 1.92074 -0.00001 0.00003 -0.00014 -0.00011 1.92064 A10 1.89286 0.00003 -0.00018 0.00054 0.00036 1.89322 A11 1.90728 0.00000 0.00015 -0.00014 0.00002 1.90729 A12 1.83874 -0.00001 0.00015 -0.00013 0.00002 1.83876 A13 2.07051 0.00000 0.00047 0.00036 0.00083 2.07133 A14 1.98487 0.00003 -0.00010 -0.00012 -0.00021 1.98466 A15 2.01788 -0.00003 0.00038 -0.00030 0.00007 2.01795 A16 2.08683 -0.00002 -0.00052 -0.00001 -0.00054 2.08629 A17 2.08437 0.00000 0.00004 0.00008 0.00011 2.08448 A18 2.07055 -0.00001 0.00045 0.00034 0.00079 2.07134 A19 2.08678 -0.00001 -0.00048 0.00001 -0.00049 2.08630 A20 1.98486 0.00003 -0.00008 -0.00012 -0.00019 1.98467 A21 2.01798 -0.00004 0.00026 -0.00035 -0.00010 2.01788 A22 2.08428 0.00000 0.00011 0.00013 0.00023 2.08451 A23 2.02106 0.00004 0.00058 0.00011 0.00067 2.02172 A24 1.89192 0.00001 -0.00009 -0.00012 -0.00020 1.89172 A25 1.90707 0.00001 0.00013 0.00073 0.00087 1.90794 A26 1.89044 -0.00005 0.00031 -0.00070 -0.00038 1.89006 A27 1.90625 -0.00001 -0.00077 0.00001 -0.00075 1.90550 A28 1.83827 0.00000 -0.00023 -0.00007 -0.00030 1.83797 A29 2.00122 0.00001 -0.00037 0.00003 -0.00034 2.00088 A30 1.89284 0.00003 -0.00011 0.00056 0.00045 1.89328 A31 1.90729 0.00000 0.00010 -0.00014 -0.00004 1.90725 A32 1.89571 -0.00002 0.00029 -0.00014 0.00015 1.89586 A33 1.92077 -0.00001 -0.00001 -0.00017 -0.00017 1.92060 A34 1.83876 -0.00001 0.00014 -0.00014 -0.00001 1.83875 A35 2.15671 0.00000 0.00073 0.00032 0.00105 2.15776 A36 2.08715 0.00002 -0.00079 0.00006 -0.00073 2.08642 A37 2.03910 -0.00003 0.00005 -0.00037 -0.00032 2.03878 A38 2.17533 -0.00002 -0.00007 -0.00011 -0.00020 2.17513 A39 2.08512 0.00005 -0.00018 0.00028 0.00011 2.08522 A40 2.02274 -0.00002 0.00025 -0.00017 0.00009 2.02283 A41 2.02106 0.00004 0.00058 0.00011 0.00066 2.02172 A42 1.89045 -0.00005 0.00029 -0.00070 -0.00040 1.89005 A43 1.90624 -0.00001 -0.00075 0.00001 -0.00073 1.90551 A44 1.89195 0.00001 -0.00011 -0.00013 -0.00023 1.89172 A45 1.90704 0.00001 0.00015 0.00075 0.00090 1.90794 A46 1.83827 0.00000 -0.00023 -0.00007 -0.00030 1.83797 A47 2.13802 0.00000 0.00111 0.00052 0.00163 2.13966 A48 2.05089 0.00002 -0.00011 -0.00046 -0.00056 2.05033 A49 2.13801 0.00000 0.00111 0.00054 0.00165 2.13966 A50 2.05091 0.00002 -0.00015 -0.00045 -0.00060 2.05031 A51 1.90208 0.00000 -0.00145 -0.00006 -0.00151 1.90057 D1 -0.00009 -0.00001 -0.00574 -0.00437 -0.01011 -0.01020 D2 2.12767 -0.00004 -0.00500 -0.00530 -0.01031 2.11736 D3 -2.16081 -0.00004 -0.00525 -0.00507 -0.01032 -2.17113 D4 3.14008 -0.00001 -0.00436 -0.00518 -0.00953 3.13055 D5 -1.01535 -0.00004 -0.00362 -0.00611 -0.00973 -1.02508 D6 0.97936 -0.00003 -0.00387 -0.00587 -0.00974 0.96962 D7 0.00007 0.00000 -0.00005 -0.00003 -0.00008 -0.00001 D8 3.14012 0.00000 0.00143 -0.00084 0.00060 3.14072 D9 -3.14005 0.00000 -0.00149 0.00080 -0.00068 -3.14074 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.35517 -0.00001 -0.00246 -0.00219 -0.00465 0.35052 D12 -1.76505 -0.00003 -0.00217 -0.00279 -0.00496 -1.77001 D13 2.51352 0.00000 -0.00252 -0.00247 -0.00499 2.50853 D14 -2.80944 -0.00001 -0.00297 -0.00190 -0.00487 -2.81432 D15 1.35352 -0.00003 -0.00268 -0.00250 -0.00519 1.34833 D16 -0.65109 0.00000 -0.00303 -0.00218 -0.00522 -0.65631 D17 0.00002 0.00000 -0.00010 0.00000 -0.00010 -0.00007 D18 3.11798 0.00000 -0.00055 0.00029 -0.00026 3.11772 D19 -3.11795 0.00000 0.00042 -0.00029 0.00013 -3.11782 D20 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D21 -0.33638 0.00001 0.00237 0.00204 0.00441 -0.33197 D22 -2.93078 0.00000 0.00281 0.00165 0.00446 -2.92632 D23 0.84450 0.00001 0.00236 0.00210 0.00446 0.84895 D24 1.78540 0.00001 0.00233 0.00226 0.00459 1.78999 D25 -0.80900 0.00000 0.00277 0.00188 0.00465 -0.80436 D26 2.96627 0.00001 0.00232 0.00232 0.00464 2.97091 D27 -2.50190 0.00001 0.00249 0.00232 0.00481 -2.49709 D28 1.18688 0.00001 0.00293 0.00194 0.00487 1.19175 D29 -1.32103 0.00002 0.00248 0.00238 0.00486 -1.31617 D30 -0.00010 0.00000 0.00014 0.00006 0.00020 0.00010 D31 -2.56215 -0.00002 0.00038 -0.00034 0.00004 -2.56211 D32 2.56196 0.00002 -0.00017 0.00044 0.00028 2.56224 D33 -0.00009 0.00000 0.00008 0.00005 0.00012 0.00004 D34 2.58893 0.00002 0.00532 0.00464 0.00995 2.59888 D35 0.46038 0.00002 0.00479 0.00526 0.01006 0.47044 D36 -1.53311 0.00005 0.00530 0.00571 0.01100 -1.52211 D37 0.00009 0.00001 0.00542 0.00412 0.00954 0.00964 D38 -2.12845 0.00001 0.00490 0.00475 0.00965 -2.11880 D39 2.16124 0.00004 0.00540 0.00520 0.01059 2.17183 D40 -1.21252 0.00000 0.00592 0.00402 0.00994 -1.20258 D41 2.94212 0.00000 0.00539 0.00464 0.01004 2.95217 D42 0.94863 0.00003 0.00590 0.00509 0.01099 0.95961 D43 2.41571 0.00000 -0.00155 -0.00102 -0.00256 2.41315 D44 -0.02853 -0.00001 -0.00026 -0.00098 -0.00124 -0.02977 D45 -0.05412 0.00000 -0.00198 -0.00046 -0.00245 -0.05657 D46 -2.49836 -0.00001 -0.00069 -0.00042 -0.00113 -2.49949 D47 0.33654 -0.00001 -0.00262 -0.00213 -0.00474 0.33180 D48 -1.78520 -0.00001 -0.00266 -0.00238 -0.00504 -1.79024 D49 2.50209 -0.00001 -0.00282 -0.00243 -0.00525 2.49684 D50 2.93092 0.00000 -0.00299 -0.00173 -0.00472 2.92620 D51 0.80918 0.00000 -0.00303 -0.00198 -0.00501 0.80416 D52 -1.18672 -0.00001 -0.00319 -0.00203 -0.00522 -1.19194 D53 -0.84439 -0.00001 -0.00255 -0.00215 -0.00470 -0.84909 D54 -2.96613 -0.00001 -0.00259 -0.00241 -0.00500 -2.97113 D55 1.32116 -0.00002 -0.00275 -0.00246 -0.00521 1.31595 D56 0.00006 -0.00001 -0.00555 -0.00421 -0.00976 -0.00970 D57 2.12865 -0.00001 -0.00507 -0.00485 -0.00992 2.11874 D58 -2.16103 -0.00004 -0.00557 -0.00529 -0.01086 -2.17190 D59 -2.58878 -0.00002 -0.00550 -0.00472 -0.01022 -2.59899 D60 -0.46018 -0.00002 -0.00501 -0.00536 -0.01038 -0.47056 D61 1.53331 -0.00005 -0.00552 -0.00581 -0.01132 1.52199 D62 1.21262 0.00000 -0.00601 -0.00408 -0.01009 1.20253 D63 -2.94197 0.00000 -0.00552 -0.00473 -0.01025 -2.95223 D64 -0.94847 -0.00003 -0.00603 -0.00517 -0.01120 -0.95967 D65 -2.41569 0.00000 0.00158 0.00099 0.00257 -2.41312 D66 0.02857 0.00001 0.00023 0.00099 0.00122 0.02978 D67 0.05415 0.00000 0.00197 0.00043 0.00241 0.05656 D68 2.49840 0.00001 0.00062 0.00043 0.00106 2.49947 D69 -0.35525 0.00001 0.00266 0.00222 0.00488 -0.35037 D70 2.80938 0.00001 0.00311 0.00193 0.00504 2.81442 D71 1.76493 0.00003 0.00249 0.00285 0.00534 1.77026 D72 -1.35364 0.00003 0.00294 0.00257 0.00550 -1.34814 D73 -2.51362 0.00000 0.00280 0.00252 0.00532 -2.50830 D74 0.65100 0.00000 0.00325 0.00223 0.00548 0.65649 D75 -0.00005 0.00001 0.00585 0.00444 0.01029 0.01024 D76 -2.12785 0.00004 0.00516 0.00538 0.01054 -2.11731 D77 2.16063 0.00004 0.00541 0.00514 0.01055 2.17118 D78 -3.14016 0.00001 0.00442 0.00522 0.00963 -3.13052 D79 1.01523 0.00004 0.00372 0.00616 0.00988 1.02512 D80 -0.97948 0.00003 0.00397 0.00592 0.00989 -0.96959 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.019032 0.001800 NO RMS Displacement 0.005530 0.001200 NO Predicted change in Energy=-4.319800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994246 1.907790 1.551230 2 6 0 -0.409053 -2.121045 -1.380188 3 6 0 -1.369293 -1.101313 -0.829331 4 6 0 -0.714153 0.191360 -0.336467 5 6 0 0.787191 0.182800 -0.024022 6 6 0 -1.648297 1.079994 0.481813 7 6 0 1.570425 -1.118043 -0.217673 8 6 0 0.898502 -2.128504 -1.108091 9 6 0 0.309729 1.900340 1.822605 10 6 0 1.327001 1.062988 1.101030 11 6 0 0.270427 0.827253 -1.286692 12 17 0 0.338363 2.593451 -1.564812 13 1 0 -1.657568 2.549511 2.127936 14 1 0 -0.829211 -2.897799 -2.015809 15 1 0 -1.920775 -1.554475 0.008833 16 1 0 -2.132955 -0.857225 -1.582333 17 1 0 -2.407272 0.440138 0.954161 18 1 0 -2.207329 1.740023 -0.198539 19 1 0 1.737030 -1.575305 0.769828 20 1 0 2.573603 -0.883942 -0.603175 21 1 0 1.528814 -2.911262 -1.525096 22 1 0 0.694894 2.536074 2.617516 23 1 0 1.827434 0.415909 1.835488 24 1 0 2.118260 1.715291 0.701721 25 1 0 0.462579 0.316492 -2.223932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.016689 0.000000 3 C 3.855182 1.505111 0.000000 4 C 2.566707 2.555319 1.530728 0.000000 5 C 2.937776 2.928803 2.635886 1.533535 0.000000 6 C 1.502225 3.905051 2.560281 1.527048 2.644320 7 C 4.343066 2.505152 3.002724 2.635896 1.530735 8 C 5.190968 1.335586 2.505139 2.928793 2.555332 9 C 1.331935 5.190960 4.343018 2.937778 2.566700 10 C 2.510889 4.394131 3.959861 2.644323 1.527045 11 C 3.289492 3.027027 2.572398 1.508868 1.508873 12 Cl 3.457701 4.776943 4.136219 2.895973 2.895983 13 H 1.088297 5.973258 4.707127 3.538953 4.026051 14 H 5.987044 1.088069 2.219635 3.518001 4.008749 15 H 3.901886 2.129715 1.100911 2.150142 3.217497 16 H 4.331418 2.147078 1.099896 2.159794 3.469472 17 H 2.123001 4.000215 2.575716 2.143423 3.350770 18 H 2.135745 4.420174 3.028762 2.155680 3.379727 19 H 4.494709 3.086434 3.525794 3.217654 2.150192 20 H 5.016450 3.321206 3.955354 3.469401 2.159774 21 H 6.249230 2.097801 3.486980 4.008741 3.518018 22 H 2.094015 6.236112 5.419613 4.026054 3.538946 23 H 3.204433 4.666753 4.429706 3.350743 2.143414 24 H 3.232092 5.043722 4.737131 3.379758 2.155685 25 H 4.348151 2.722725 2.703857 2.227752 2.227745 6 7 8 9 10 6 C 0.000000 7 C 3.959901 0.000000 8 C 4.394136 1.505109 0.000000 9 C 2.510887 3.855221 5.016694 0.000000 10 C 3.039098 2.560299 3.905054 1.502223 0.000000 11 C 2.621638 2.572348 3.027024 3.289497 2.621666 12 Cl 3.228938 4.136176 4.776945 3.457719 3.228999 13 H 2.206646 5.419665 6.236119 2.094016 3.488831 14 H 4.767793 3.486987 2.097799 6.249220 5.481950 15 H 2.690423 3.525657 3.086317 4.494515 4.311851 16 H 2.872004 3.955420 3.321263 5.016420 4.781104 17 H 1.099350 4.429808 4.666792 3.204446 3.788708 18 H 1.100471 4.737124 5.043706 3.232075 3.826062 19 H 4.312077 1.100911 2.129727 3.902005 2.690429 20 H 4.781075 1.099900 2.147054 4.331485 2.872083 21 H 5.481956 2.219621 1.088070 5.987052 4.767801 22 H 3.488831 4.707168 5.973265 1.088298 2.206643 23 H 3.788688 2.575759 4.000201 2.123001 1.099351 24 H 3.826084 3.028728 4.420180 2.135746 1.100472 25 H 3.515649 2.703754 2.722707 4.348149 3.515658 11 12 13 14 15 11 C 0.000000 12 Cl 1.789252 0.000000 13 H 4.282875 4.197863 0.000000 14 H 3.951813 5.632091 6.894199 0.000000 15 H 3.486026 4.978489 4.626291 2.663683 0.000000 16 H 2.949765 4.244394 5.059440 2.459998 1.750139 17 H 3.513025 4.303544 2.527698 4.738441 2.260266 18 H 2.855959 3.012572 2.523885 5.168276 3.313432 19 H 3.486041 4.978488 5.511974 4.011778 3.736186 20 H 2.949576 4.244208 6.095110 4.198846 4.585150 21 H 3.951819 5.632106 7.301898 2.408582 4.011668 22 H 4.282882 4.197889 2.402903 7.301889 5.511764 23 H 3.513045 4.303611 4.096709 5.733317 4.611741 24 H 2.856026 3.012702 4.121515 6.111724 5.242640 25 H 1.084536 2.373691 5.331055 3.470404 3.763793 16 17 18 19 20 16 H 0.000000 17 H 2.862202 0.000000 18 H 2.943827 1.748827 0.000000 19 H 4.585312 4.612074 5.242815 0.000000 20 H 4.807406 5.384013 5.468659 1.750135 0.000000 21 H 4.198916 5.733356 6.111708 2.663608 2.459990 22 H 6.095075 4.096722 4.121500 4.626385 5.059536 23 H 5.383963 4.325513 4.708489 2.260252 2.862421 24 H 5.468782 4.708522 4.418349 3.313306 2.943824 25 H 2.919942 4.283878 3.641026 3.763737 2.919643 21 22 23 24 25 21 H 0.000000 22 H 6.894210 0.000000 23 H 4.738435 2.527710 0.000000 24 H 5.168284 2.523871 1.748829 0.000000 25 H 3.470393 5.331054 4.283877 3.641067 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 -2.007804 -1.414841 -0.665871 2 6 0 2.793782 0.038411 -0.667820 3 6 0 1.590145 -0.310675 -1.501341 4 6 0 0.251657 -0.201316 -0.766754 5 6 0 0.251661 -0.201229 0.766781 6 6 0 -0.915609 -0.835943 -1.519492 7 6 0 1.590167 -0.310376 1.501383 8 6 0 2.793795 0.038502 0.667766 9 6 0 -2.007788 -1.414775 0.666064 10 6 0 -0.915570 -0.835810 1.519606 11 6 0 0.030920 1.079365 -0.000063 12 17 0 -1.534968 1.945055 -0.000122 13 1 0 -2.845308 -1.857862 -1.201324 14 1 0 3.708959 0.280259 -1.204342 15 1 0 1.703617 -1.342553 -1.867890 16 1 0 1.561510 0.317448 -2.403788 17 1 0 -0.518299 -1.634080 -2.162683 18 1 0 -1.346821 -0.094668 -2.209131 19 1 0 1.703680 -1.342119 1.868297 20 1 0 1.561519 0.318060 2.403618 21 1 0 3.708988 0.280403 1.204239 22 1 0 -2.845282 -1.857742 1.201579 23 1 0 -0.518222 -1.633902 2.162830 24 1 0 -1.346764 -0.094497 2.209218 25 1 0 0.834732 1.807448 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1988153 0.7242205 0.6812061 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 808.6781463804 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -887.153369348 A.U. after 8 cycles Convg = 0.4019D-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 0.000074733 0.000105014 0.000115596 2 6 0.000108163 -0.000146539 -0.000055045 3 6 0.000001675 0.000126778 0.000009566 4 6 -0.000162780 0.000046491 0.000343502 5 6 0.000012837 0.000042979 0.000375550 6 6 -0.000036054 -0.000000032 -0.000308041 7 6 -0.000000695 0.000128647 0.000007725 8 6 -0.000077530 -0.000144966 -0.000096851 9 6 -0.000113811 0.000107407 0.000078909 10 6 0.000157165 -0.000001843 -0.000269886 11 6 0.000109925 0.000120133 -0.000523189 12 17 -0.000017778 -0.000068800 0.000084145 13 1 0.000002802 -0.000005709 -0.000058962 14 1 -0.000035523 0.000023063 0.000037860 15 1 0.000005162 -0.000014418 -0.000073246 16 1 0.000043514 -0.000029129 0.000046174 17 1 0.000057934 -0.000033193 -0.000022092 18 1 0.000012693 -0.000082514 0.000129407 19 1 0.000021075 -0.000012951 -0.000068058 20 1 -0.000058789 -0.000030432 0.000027244 21 1 0.000017434 0.000023975 0.000046952 22 1 0.000020645 -0.000006407 -0.000055426 23 1 -0.000044759 -0.000031620 -0.000043516 24 1 -0.000064621 -0.000082446 0.000113144 25 1 -0.000033416 -0.000033490 0.000158539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523189 RMS 0.000120044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139631 RMS 0.000046324 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 1 2 3 4 5 6 DE= -6.27D-06 DEPred=-4.32D-06 R= 1.45D+00 SS= 1.41D+00 RLast= 6.26D-02 DXNew= 8.4853D-01 1.8785D-01 Trust test= 1.45D+00 RLast= 6.26D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00122 0.00664 0.00889 0.01056 0.01418 Eigenvalues --- 0.01498 0.01693 0.01730 0.01881 0.01936 Eigenvalues --- 0.02735 0.02740 0.03062 0.03656 0.04003 Eigenvalues --- 0.04032 0.04330 0.05531 0.05763 0.05779 Eigenvalues --- 0.05819 0.07157 0.09407 0.09638 0.09767 Eigenvalues --- 0.09968 0.09989 0.10115 0.10240 0.10962 Eigenvalues --- 0.11338 0.11410 0.15509 0.15767 0.15995 Eigenvalues --- 0.16000 0.16071 0.18078 0.18545 0.19633 Eigenvalues --- 0.21691 0.21881 0.21994 0.23628 0.27043 Eigenvalues --- 0.28733 0.29395 0.29478 0.30649 0.31181 Eigenvalues --- 0.31606 0.32017 0.32061 0.32105 0.32225 Eigenvalues --- 0.32266 0.32329 0.32404 0.32484 0.32541 Eigenvalues --- 0.33166 0.34009 0.34696 0.34704 0.34868 Eigenvalues --- 0.34888 0.41361 0.55583 0.559041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.65062217D-07. DIIS coeffs: 2.43677 -2.16680 0.60225 0.11859 0.00919 Iteration 1 RMS(Cart)= 0.00632895 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83879 0.00011 0.00003 0.00015 0.00019 2.83898 R2 2.51699 -0.00004 -0.00002 -0.00007 -0.00009 2.51690 R3 2.05658 -0.00004 -0.00008 -0.00002 -0.00010 2.05648 R4 2.84425 0.00010 0.00021 0.00003 0.00024 2.84449 R5 2.52389 -0.00007 -0.00017 0.00000 -0.00017 2.52372 R6 2.05615 -0.00002 0.00003 -0.00005 -0.00002 2.05613 R7 2.89266 0.00002 -0.00018 -0.00002 -0.00020 2.89246 R8 2.08042 -0.00006 -0.00029 0.00015 -0.00014 2.08028 R9 2.07850 -0.00007 -0.00015 0.00007 -0.00008 2.07842 R10 2.89796 0.00000 -0.00003 -0.00018 -0.00023 2.89774 R11 2.88570 -0.00013 -0.00019 -0.00019 -0.00039 2.88532 R12 2.85135 0.00011 0.00070 0.00000 0.00070 2.85204 R13 2.89267 0.00002 -0.00015 -0.00003 -0.00018 2.89249 R14 2.88570 -0.00013 -0.00023 -0.00018 -0.00042 2.88528 R15 2.85136 0.00011 0.00071 -0.00002 0.00069 2.85205 R16 2.07747 -0.00003 -0.00015 0.00028 0.00013 2.07760 R17 2.07959 -0.00014 -0.00013 -0.00020 -0.00033 2.07926 R18 2.84424 0.00010 0.00020 0.00004 0.00024 2.84448 R19 2.08042 -0.00006 -0.00029 0.00015 -0.00014 2.08028 R20 2.07851 -0.00007 -0.00013 0.00006 -0.00008 2.07843 R21 2.05616 -0.00002 0.00003 -0.00005 -0.00002 2.05613 R22 2.83879 0.00011 0.00004 0.00015 0.00019 2.83898 R23 2.05659 -0.00004 -0.00008 -0.00002 -0.00010 2.05648 R24 2.07747 -0.00003 -0.00014 0.00028 0.00013 2.07760 R25 2.07959 -0.00014 -0.00014 -0.00019 -0.00033 2.07926 R26 3.38120 -0.00008 -0.00062 0.00015 -0.00047 3.38073 R27 2.04948 -0.00013 -0.00032 0.00008 -0.00024 2.04924 A1 2.17513 -0.00003 -0.00032 -0.00001 -0.00035 2.17478 A2 2.02283 -0.00002 -0.00021 0.00010 -0.00010 2.02273 A3 2.08523 0.00005 0.00053 -0.00009 0.00045 2.08567 A4 2.15774 -0.00005 0.00053 -0.00013 0.00039 2.15813 A5 2.03880 -0.00002 -0.00043 -0.00014 -0.00057 2.03823 A6 2.08641 0.00007 -0.00009 0.00026 0.00017 2.08658 A7 2.00087 0.00009 0.00022 0.00022 0.00043 2.00130 A8 1.89584 -0.00005 -0.00019 -0.00021 -0.00040 1.89544 A9 1.92064 -0.00004 -0.00038 -0.00008 -0.00045 1.92018 A10 1.89322 0.00001 0.00068 0.00017 0.00085 1.89407 A11 1.90729 -0.00002 -0.00003 -0.00012 -0.00014 1.90715 A12 1.83876 0.00000 -0.00033 0.00000 -0.00033 1.83843 A13 2.07133 -0.00004 0.00058 -0.00008 0.00049 2.07183 A14 1.98466 0.00004 0.00021 -0.00004 0.00018 1.98484 A15 2.01795 -0.00008 -0.00075 -0.00035 -0.00110 2.01685 A16 2.08629 0.00001 -0.00027 0.00008 -0.00020 2.08609 A17 2.08448 0.00002 -0.00007 0.00041 0.00033 2.08481 A18 2.07134 -0.00004 0.00053 -0.00008 0.00046 2.07179 A19 2.08630 0.00001 -0.00023 0.00008 -0.00016 2.08613 A20 1.98467 0.00004 0.00022 -0.00005 0.00018 1.98486 A21 2.01788 -0.00007 -0.00086 -0.00031 -0.00117 2.01671 A22 2.08451 0.00002 0.00002 0.00037 0.00039 2.08490 A23 2.02172 0.00002 0.00049 -0.00009 0.00038 2.02210 A24 1.89172 0.00002 -0.00010 -0.00010 -0.00019 1.89153 A25 1.90794 -0.00003 0.00106 -0.00059 0.00047 1.90841 A26 1.89006 -0.00005 -0.00131 0.00044 -0.00087 1.88919 A27 1.90550 0.00004 0.00016 0.00021 0.00038 1.90588 A28 1.83797 0.00000 -0.00042 0.00017 -0.00025 1.83772 A29 2.00088 0.00009 0.00024 0.00022 0.00045 2.00132 A30 1.89328 0.00001 0.00071 0.00013 0.00085 1.89413 A31 1.90725 -0.00002 -0.00004 -0.00010 -0.00014 1.90711 A32 1.89586 -0.00005 -0.00017 -0.00023 -0.00040 1.89546 A33 1.92060 -0.00004 -0.00042 -0.00005 -0.00046 1.92014 A34 1.83875 0.00000 -0.00035 0.00001 -0.00034 1.83841 A35 2.15776 -0.00005 0.00056 -0.00015 0.00041 2.15817 A36 2.08642 0.00007 -0.00008 0.00025 0.00017 2.08658 A37 2.03878 -0.00002 -0.00048 -0.00012 -0.00059 2.03819 A38 2.17513 -0.00003 -0.00033 -0.00001 -0.00036 2.17477 A39 2.08522 0.00005 0.00053 -0.00009 0.00045 2.08568 A40 2.02283 -0.00002 -0.00020 0.00010 -0.00009 2.02274 A41 2.02172 0.00002 0.00049 -0.00009 0.00038 2.02210 A42 1.89005 -0.00005 -0.00132 0.00044 -0.00088 1.88917 A43 1.90551 0.00004 0.00017 0.00021 0.00039 1.90590 A44 1.89172 0.00002 -0.00013 -0.00010 -0.00021 1.89150 A45 1.90794 -0.00003 0.00109 -0.00059 0.00050 1.90844 A46 1.83797 0.00000 -0.00042 0.00017 -0.00026 1.83771 A47 2.13966 -0.00002 0.00064 0.00020 0.00084 2.14049 A48 2.05033 -0.00003 -0.00028 -0.00064 -0.00092 2.04941 A49 2.13966 -0.00002 0.00065 0.00019 0.00084 2.14051 A50 2.05031 -0.00003 -0.00029 -0.00066 -0.00094 2.04937 A51 1.90057 0.00008 -0.00033 0.00058 0.00025 1.90081 D1 -0.01020 -0.00001 -0.00900 -0.00248 -0.01148 -0.02168 D2 2.11736 -0.00005 -0.01045 -0.00205 -0.01250 2.10486 D3 -2.17113 -0.00006 -0.01045 -0.00221 -0.01265 -2.18378 D4 3.13055 0.00001 -0.00878 -0.00170 -0.01048 3.12007 D5 -1.02508 -0.00003 -0.01023 -0.00127 -0.01150 -1.03658 D6 0.96962 -0.00004 -0.01023 -0.00143 -0.01165 0.95797 D7 -0.00001 0.00000 -0.00007 0.00002 -0.00005 -0.00007 D8 3.14072 0.00002 0.00022 0.00082 0.00104 -3.14143 D9 -3.14074 -0.00002 -0.00030 -0.00079 -0.00108 3.14137 D10 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D11 0.35052 -0.00001 -0.00427 -0.00003 -0.00430 0.34622 D12 -1.77001 -0.00005 -0.00515 -0.00024 -0.00539 -1.77541 D13 2.50853 0.00000 -0.00445 -0.00008 -0.00453 2.50400 D14 -2.81432 0.00000 -0.00420 -0.00063 -0.00483 -2.81915 D15 1.34833 -0.00004 -0.00508 -0.00084 -0.00592 1.34241 D16 -0.65631 0.00001 -0.00438 -0.00068 -0.00506 -0.66137 D17 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00008 D18 3.11772 0.00001 0.00004 -0.00059 -0.00056 3.11717 D19 -3.11782 -0.00001 -0.00010 0.00065 0.00055 -3.11727 D20 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 D21 -0.33197 0.00001 0.00400 0.00003 0.00402 -0.32795 D22 -2.92632 -0.00002 0.00318 0.00007 0.00325 -2.92307 D23 0.84895 -0.00001 0.00405 -0.00010 0.00395 0.85290 D24 1.78999 0.00001 0.00440 0.00003 0.00443 1.79443 D25 -0.80436 -0.00001 0.00359 0.00007 0.00367 -0.80069 D26 2.97091 0.00000 0.00446 -0.00010 0.00436 2.97528 D27 -2.49709 0.00001 0.00436 0.00006 0.00442 -2.49267 D28 1.19175 -0.00002 0.00354 0.00010 0.00365 1.19540 D29 -1.31617 -0.00001 0.00442 -0.00007 0.00435 -1.31182 D30 0.00010 0.00000 0.00012 -0.00006 0.00006 0.00016 D31 -2.56211 -0.00003 -0.00094 0.00006 -0.00089 -2.56300 D32 2.56224 0.00003 0.00115 -0.00014 0.00101 2.56326 D33 0.00004 0.00000 0.00009 -0.00003 0.00006 0.00010 D34 2.59888 0.00002 0.00961 0.00226 0.01186 2.61075 D35 0.47044 0.00002 0.01042 0.00211 0.01253 0.48297 D36 -1.52211 0.00003 0.01153 0.00157 0.01309 -1.50902 D37 0.00964 0.00001 0.00850 0.00235 0.01085 0.02049 D38 -2.11880 0.00001 0.00930 0.00221 0.01151 -2.10729 D39 2.17183 0.00002 0.01041 0.00167 0.01208 2.18390 D40 -1.20258 -0.00003 0.00844 0.00213 0.01057 -1.19201 D41 2.95217 -0.00003 0.00925 0.00198 0.01123 2.96340 D42 0.95961 -0.00002 0.01036 0.00144 0.01180 0.97141 D43 2.41315 0.00005 -0.00153 -0.00021 -0.00173 2.41141 D44 -0.02977 -0.00003 -0.00142 -0.00062 -0.00204 -0.03182 D45 -0.05657 0.00006 -0.00070 -0.00020 -0.00089 -0.05746 D46 -2.49949 -0.00002 -0.00059 -0.00061 -0.00120 -2.50069 D47 0.33180 -0.00001 -0.00419 0.00007 -0.00412 0.32768 D48 -1.79024 -0.00001 -0.00466 0.00012 -0.00454 -1.79478 D49 2.49684 -0.00001 -0.00460 0.00009 -0.00451 2.49233 D50 2.92620 0.00002 -0.00334 0.00001 -0.00333 2.92287 D51 0.80416 0.00001 -0.00381 0.00006 -0.00375 0.80041 D52 -1.19194 0.00002 -0.00375 0.00002 -0.00373 -1.19567 D53 -0.84909 0.00001 -0.00418 0.00017 -0.00401 -0.85310 D54 -2.97113 0.00000 -0.00465 0.00022 -0.00443 -2.97556 D55 1.31595 0.00001 -0.00459 0.00018 -0.00441 1.31154 D56 -0.00970 -0.00001 -0.00866 -0.00230 -0.01096 -0.02066 D57 2.11874 -0.00001 -0.00951 -0.00215 -0.01166 2.10707 D58 -2.17190 -0.00002 -0.01062 -0.00161 -0.01223 -2.18412 D59 -2.59899 -0.00002 -0.00978 -0.00218 -0.01196 -2.61096 D60 -0.47056 -0.00002 -0.01063 -0.00203 -0.01267 -0.48323 D61 1.52199 -0.00003 -0.01174 -0.00150 -0.01323 1.50876 D62 1.20253 0.00003 -0.00856 -0.00207 -0.01064 1.19189 D63 -2.95223 0.00003 -0.00941 -0.00193 -0.01134 -2.96357 D64 -0.95967 0.00002 -0.01052 -0.00139 -0.01191 -0.97158 D65 -2.41312 -0.00005 0.00151 0.00021 0.00171 -2.41141 D66 0.02978 0.00003 0.00140 0.00059 0.00199 0.03178 D67 0.05656 -0.00006 0.00067 0.00020 0.00087 0.05743 D68 2.49947 0.00002 0.00056 0.00058 0.00115 2.50061 D69 -0.35037 0.00001 0.00437 -0.00004 0.00433 -0.34604 D70 2.81442 0.00000 0.00429 0.00056 0.00486 2.81928 D71 1.77026 0.00005 0.00532 0.00010 0.00543 1.77569 D72 -1.34814 0.00004 0.00525 0.00071 0.00596 -1.34218 D73 -2.50830 -0.00001 0.00458 -0.00003 0.00455 -2.50375 D74 0.65649 -0.00001 0.00451 0.00057 0.00508 0.66157 D75 0.01024 0.00001 0.00914 0.00244 0.01158 0.02182 D76 -2.11731 0.00005 0.01063 0.00201 0.01264 -2.10467 D77 2.17118 0.00006 0.01063 0.00217 0.01279 2.18397 D78 -3.13052 -0.00001 0.00887 0.00166 0.01053 -3.12000 D79 1.02512 0.00003 0.01035 0.00123 0.01158 1.03670 D80 -0.96959 0.00004 0.01035 0.00139 0.01174 -0.95785 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.022006 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-1.783256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993433 1.913329 1.547567 2 6 0 -0.408760 -2.120945 -1.381397 3 6 0 -1.369308 -1.100612 -0.831839 4 6 0 -0.714463 0.190453 -0.334709 5 6 0 0.786763 0.181918 -0.022278 6 6 0 -1.648712 1.076664 0.485692 7 6 0 1.571465 -1.117309 -0.220032 8 6 0 0.898711 -2.128380 -1.109343 9 6 0 0.310494 1.905889 1.818937 10 6 0 1.325784 1.059627 1.104789 11 6 0 0.269913 0.828666 -1.284174 12 17 0 0.337492 2.594870 -1.560746 13 1 0 -1.655974 2.560727 2.118697 14 1 0 -0.829342 -2.898500 -2.015738 15 1 0 -1.924607 -1.555023 0.003025 16 1 0 -2.129879 -0.854343 -1.587195 17 1 0 -2.399882 0.433270 0.965806 18 1 0 -2.217209 1.729487 -0.193487 19 1 0 1.742962 -1.575872 0.765945 20 1 0 2.572739 -0.880976 -0.608990 21 1 0 1.528905 -2.911924 -1.525023 22 1 0 0.697220 2.547296 2.608438 23 1 0 1.815807 0.409060 1.843277 24 1 0 2.125264 1.704558 0.710392 25 1 0 0.462150 0.318569 -2.221613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.019565 0.000000 3 C 3.858328 1.505240 0.000000 4 C 2.566922 2.555693 1.530624 0.000000 5 C 2.937906 2.929106 2.636080 1.533416 0.000000 6 C 1.502324 3.904895 2.560173 1.526844 2.643888 7 C 4.346018 2.505463 3.003787 2.636069 1.530639 8 C 5.193726 1.335496 2.505440 2.929057 2.555724 9 C 1.331887 5.193732 4.345963 2.937933 2.566900 10 C 2.510703 4.393837 3.959884 2.643903 1.526825 11 C 3.285010 3.028243 2.571725 1.509237 1.509238 12 Cl 3.449270 4.777862 4.135343 2.896722 2.896733 13 H 1.088243 5.976977 4.710970 3.538904 4.026098 14 H 5.989805 1.088058 2.219366 3.518620 4.009321 15 H 3.909240 2.129480 1.100838 2.150628 3.220114 16 H 4.333388 2.146830 1.099853 2.159565 3.468371 17 H 2.122998 3.999743 2.578061 2.142648 3.345772 18 H 2.136047 4.416723 3.022563 2.155648 3.383508 19 H 4.502589 3.088380 3.530582 3.220291 2.150683 20 H 5.017615 3.320161 3.954445 3.468268 2.159557 21 H 6.251884 2.097813 3.487262 4.009274 3.518647 22 H 2.094199 6.239747 5.423401 4.026124 3.538883 23 H 3.200328 4.663491 4.424965 3.345696 2.142620 24 H 3.235849 5.042949 4.739144 3.383607 2.155649 25 H 4.343812 2.723174 2.701812 2.227384 2.227358 6 7 8 9 10 6 C 0.000000 7 C 3.959938 0.000000 8 C 4.393838 1.505236 0.000000 9 C 2.510706 3.858389 5.019576 0.000000 10 C 3.038289 2.560188 3.904889 1.502325 0.000000 11 C 2.622032 2.571625 3.028214 3.285019 2.622089 12 Cl 3.230768 4.135272 4.777847 3.449301 3.230908 13 H 2.206626 5.423464 6.239742 2.094198 3.488866 14 H 4.767646 3.487273 2.097809 6.251888 5.481699 15 H 2.689770 3.530421 3.088240 4.502346 4.314548 16 H 2.873529 3.954520 3.320221 5.017572 4.780341 17 H 1.099419 4.425168 4.663584 3.200403 3.780507 18 H 1.100296 4.739094 5.042905 3.235777 3.832367 19 H 4.314851 1.100837 2.129490 3.909400 2.689741 20 H 4.780307 1.099859 2.146797 4.333497 2.873652 21 H 5.481702 2.219336 1.088060 5.989817 4.767639 22 H 3.488869 4.711038 5.976993 1.088243 2.206629 23 H 3.780427 2.578129 3.999704 2.122983 1.099421 24 H 3.832445 3.022468 4.416705 2.136070 1.100296 25 H 3.515672 2.701602 2.723103 4.343803 3.515676 11 12 13 14 15 11 C 0.000000 12 Cl 1.789004 0.000000 13 H 4.276518 4.184898 0.000000 14 H 3.954152 5.634326 6.897828 0.000000 15 H 3.486370 4.978361 4.635475 2.660816 0.000000 16 H 2.946751 4.240954 5.061712 2.460411 1.749825 17 H 3.513766 4.306878 2.531527 4.738870 2.259677 18 H 2.861268 3.024034 2.520345 5.163820 3.303368 19 H 3.486354 4.978345 5.522150 4.012960 3.746137 20 H 2.946482 4.240716 6.096524 4.198034 4.588575 21 H 3.954122 5.634316 7.305480 2.408798 4.012836 22 H 4.276530 4.184944 2.403653 7.305484 5.521881 23 H 3.513803 4.307035 4.093750 5.729639 4.608129 24 H 2.861434 3.024376 4.124816 6.111434 5.246588 25 H 1.084411 2.373569 5.324661 3.472732 3.762443 16 17 18 19 20 16 H 0.000000 17 H 2.872048 0.000000 18 H 2.937044 1.748573 0.000000 19 H 4.588765 4.608660 5.246795 0.000000 20 H 4.803353 5.379050 5.470902 1.749816 0.000000 21 H 4.198118 5.729739 6.111387 2.660712 2.460377 22 H 6.096472 4.093824 4.124742 4.635609 5.061863 23 H 5.378918 4.306110 4.707139 2.259625 2.872412 24 H 5.471117 4.707266 4.435616 3.303099 2.937003 25 H 2.914931 4.285327 3.644579 3.762298 2.914454 21 22 23 24 25 21 H 0.000000 22 H 6.897846 0.000000 23 H 4.738849 2.531553 0.000000 24 H 5.163780 2.520336 1.748573 0.000000 25 H 3.472648 5.324648 4.285313 3.644663 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 -2.011410 -1.408454 -0.665899 2 6 0 2.794831 0.039328 -0.667788 3 6 0 1.590943 -0.308061 -1.501887 4 6 0 0.252568 -0.202912 -0.766698 5 6 0 0.252553 -0.202896 0.766718 6 6 0 -0.913301 -0.839988 -1.519117 7 6 0 1.590968 -0.307821 1.501900 8 6 0 2.794839 0.039390 0.667708 9 6 0 -2.011397 -1.408450 0.665988 10 6 0 -0.913228 -0.840048 1.519172 11 6 0 0.029724 1.077838 -0.000006 12 17 0 -1.536476 1.942448 -0.000051 13 1 0 -2.852477 -1.844025 -1.201771 14 1 0 3.710371 0.279427 -1.204452 15 1 0 1.706168 -1.338074 -1.872885 16 1 0 1.561395 0.323614 -2.401771 17 1 0 -0.514956 -1.645038 -2.153102 18 1 0 -1.338530 -0.103915 -2.217706 19 1 0 1.706253 -1.337699 1.873252 20 1 0 1.561417 0.324151 2.401582 21 1 0 3.710390 0.279517 1.204345 22 1 0 -2.852450 -1.844018 1.201882 23 1 0 -0.514805 -1.645180 2.153007 24 1 0 -1.338389 -0.104075 2.217910 25 1 0 0.833175 1.806132 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008174 0.7234993 0.6812445 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 808.7012460492 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153373852 A.U. after 9 cycles Convg = 0.4573D-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 0.000026760 0.000031204 0.000066111 2 6 0.000011666 -0.000072116 -0.000003844 3 6 0.000015657 0.000035517 -0.000013219 4 6 -0.000044224 0.000083812 0.000122845 5 6 -0.000006638 0.000067792 0.000116744 6 6 -0.000037541 -0.000066834 -0.000179515 7 6 -0.000004320 0.000039638 -0.000014577 8 6 -0.000007071 -0.000073669 -0.000012277 9 6 -0.000050873 0.000029863 0.000050820 10 6 0.000105751 -0.000064560 -0.000146924 11 6 0.000029963 0.000062613 -0.000140172 12 17 -0.000004317 -0.000018657 0.000020643 13 1 0.000006610 0.000011280 -0.000027762 14 1 -0.000018575 0.000017206 0.000013510 15 1 0.000004786 -0.000010796 -0.000006285 16 1 0.000005589 -0.000006982 0.000023314 17 1 0.000023669 -0.000000447 0.000000406 18 1 0.000008603 -0.000015137 0.000037061 19 1 -0.000005607 -0.000010190 -0.000006304 20 1 -0.000015256 -0.000007820 0.000021739 21 1 0.000010583 0.000018188 0.000017329 22 1 0.000005157 0.000010894 -0.000027304 23 1 -0.000020584 0.000000559 -0.000009444 24 1 -0.000024230 -0.000014277 0.000029611 25 1 -0.000015554 -0.000047078 0.000067493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179515 RMS 0.000049773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094610 RMS 0.000020207 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 1 2 3 4 5 6 7 DE= -4.50D-06 DEPred=-1.78D-06 R= 2.53D+00 SS= 1.41D+00 RLast= 6.94D-02 DXNew= 8.4853D-01 2.0828D-01 Trust test= 2.53D+00 RLast= 6.94D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00109 0.00661 0.00889 0.01055 0.01418 Eigenvalues --- 0.01512 0.01694 0.01731 0.01881 0.01937 Eigenvalues --- 0.02695 0.02734 0.03060 0.03653 0.03929 Eigenvalues --- 0.04034 0.04328 0.05510 0.05763 0.05776 Eigenvalues --- 0.05784 0.07120 0.09408 0.09409 0.09698 Eigenvalues --- 0.09773 0.09970 0.10041 0.10246 0.10432 Eigenvalues --- 0.11272 0.11414 0.15056 0.15606 0.15995 Eigenvalues --- 0.16000 0.16084 0.18095 0.18553 0.19450 Eigenvalues --- 0.21883 0.21993 0.22012 0.22978 0.27096 Eigenvalues --- 0.28741 0.29385 0.29476 0.30684 0.31385 Eigenvalues --- 0.31612 0.32019 0.32060 0.32105 0.32225 Eigenvalues --- 0.32272 0.32305 0.32404 0.32478 0.32541 Eigenvalues --- 0.32901 0.33860 0.34657 0.34704 0.34833 Eigenvalues --- 0.34868 0.36468 0.55716 0.558681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42454570D-07. DIIS coeffs: 1.30285 -0.42178 -0.05340 0.20628 -0.03395 Iteration 1 RMS(Cart)= 0.00093768 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83898 0.00007 0.00016 0.00012 0.00028 2.83926 R2 2.51690 0.00000 -0.00002 0.00003 0.00000 2.51690 R3 2.05648 -0.00001 -0.00006 0.00003 -0.00004 2.05645 R4 2.84449 0.00003 0.00011 0.00002 0.00013 2.84462 R5 2.52372 0.00000 -0.00001 -0.00003 -0.00003 2.52369 R6 2.05613 -0.00001 -0.00005 0.00002 -0.00004 2.05610 R7 2.89246 0.00002 -0.00006 0.00009 0.00004 2.89249 R8 2.08028 -0.00001 -0.00002 0.00001 -0.00001 2.08027 R9 2.07842 -0.00002 -0.00008 0.00004 -0.00004 2.07838 R10 2.89774 0.00000 -0.00021 0.00003 -0.00018 2.89756 R11 2.88532 -0.00009 -0.00032 -0.00007 -0.00039 2.88492 R12 2.85204 0.00001 0.00033 -0.00012 0.00021 2.85225 R13 2.89249 0.00001 -0.00006 0.00009 0.00002 2.89251 R14 2.88528 -0.00009 -0.00032 -0.00006 -0.00038 2.88490 R15 2.85205 0.00001 0.00032 -0.00011 0.00021 2.85226 R16 2.07760 -0.00001 0.00005 -0.00006 -0.00001 2.07759 R17 2.07926 -0.00004 -0.00024 0.00011 -0.00013 2.07913 R18 2.84448 0.00003 0.00011 0.00002 0.00013 2.84461 R19 2.08028 -0.00001 -0.00002 0.00001 -0.00001 2.08027 R20 2.07843 -0.00002 -0.00009 0.00003 -0.00005 2.07838 R21 2.05613 -0.00001 -0.00005 0.00002 -0.00004 2.05610 R22 2.83898 0.00007 0.00016 0.00012 0.00028 2.83926 R23 2.05648 -0.00001 -0.00006 0.00003 -0.00003 2.05645 R24 2.07760 -0.00001 0.00005 -0.00006 -0.00001 2.07759 R25 2.07926 -0.00004 -0.00024 0.00011 -0.00013 2.07913 R26 3.38073 -0.00002 -0.00010 -0.00007 -0.00017 3.38056 R27 2.04924 -0.00004 -0.00015 0.00002 -0.00013 2.04911 A1 2.17478 -0.00001 -0.00006 0.00001 -0.00005 2.17473 A2 2.02273 0.00000 -0.00008 0.00004 -0.00004 2.02269 A3 2.08567 0.00001 0.00014 -0.00005 0.00009 2.08576 A4 2.15813 -0.00002 -0.00009 -0.00004 -0.00013 2.15800 A5 2.03823 -0.00001 -0.00018 0.00000 -0.00018 2.03806 A6 2.08658 0.00004 0.00026 0.00004 0.00031 2.08689 A7 2.00130 0.00005 0.00019 0.00012 0.00031 2.00161 A8 1.89544 -0.00002 -0.00016 -0.00010 -0.00027 1.89518 A9 1.92018 -0.00001 -0.00011 0.00009 -0.00002 1.92016 A10 1.89407 0.00000 0.00025 -0.00012 0.00013 1.89420 A11 1.90715 -0.00001 -0.00009 0.00001 -0.00008 1.90707 A12 1.83843 0.00000 -0.00009 -0.00002 -0.00011 1.83832 A13 2.07183 -0.00002 -0.00001 -0.00008 -0.00008 2.07174 A14 1.98484 -0.00001 0.00002 -0.00004 -0.00003 1.98481 A15 2.01685 -0.00002 -0.00035 0.00007 -0.00028 2.01656 A16 2.08609 0.00003 0.00008 0.00006 0.00014 2.08623 A17 2.08481 0.00002 0.00016 0.00005 0.00021 2.08502 A18 2.07179 -0.00002 -0.00001 -0.00007 -0.00008 2.07172 A19 2.08613 0.00002 0.00008 0.00004 0.00012 2.08625 A20 1.98486 -0.00001 0.00002 -0.00005 -0.00004 1.98482 A21 2.01671 -0.00001 -0.00033 0.00011 -0.00022 2.01649 A22 2.08490 0.00001 0.00016 0.00002 0.00018 2.08508 A23 2.02210 -0.00002 -0.00006 -0.00007 -0.00012 2.02199 A24 1.89153 0.00000 -0.00007 -0.00008 -0.00015 1.89138 A25 1.90841 0.00000 0.00003 0.00000 0.00003 1.90844 A26 1.88919 0.00000 -0.00019 0.00003 -0.00017 1.88902 A27 1.90588 0.00002 0.00026 0.00010 0.00035 1.90623 A28 1.83772 0.00000 0.00003 0.00003 0.00005 1.83777 A29 2.00132 0.00005 0.00018 0.00011 0.00030 2.00162 A30 1.89413 -0.00001 0.00023 -0.00013 0.00010 1.89423 A31 1.90711 -0.00001 -0.00008 0.00002 -0.00006 1.90706 A32 1.89546 -0.00002 -0.00017 -0.00011 -0.00028 1.89518 A33 1.92014 -0.00001 -0.00010 0.00011 0.00001 1.92014 A34 1.83841 0.00000 -0.00009 -0.00001 -0.00010 1.83831 A35 2.15817 -0.00003 -0.00009 -0.00006 -0.00015 2.15802 A36 2.08658 0.00004 0.00026 0.00004 0.00030 2.08689 A37 2.03819 -0.00001 -0.00017 0.00002 -0.00015 2.03804 A38 2.17477 -0.00001 -0.00007 0.00001 -0.00005 2.17472 A39 2.08568 0.00001 0.00014 -0.00005 0.00009 2.08576 A40 2.02274 0.00000 -0.00008 0.00004 -0.00004 2.02270 A41 2.02210 -0.00002 -0.00006 -0.00007 -0.00011 2.02198 A42 1.88917 0.00000 -0.00019 0.00004 -0.00016 1.88902 A43 1.90590 0.00002 0.00026 0.00009 0.00034 1.90624 A44 1.89150 0.00000 -0.00007 -0.00007 -0.00014 1.89136 A45 1.90844 0.00000 0.00003 -0.00001 0.00002 1.90846 A46 1.83771 0.00000 0.00003 0.00003 0.00006 1.83777 A47 2.14049 0.00001 -0.00006 0.00010 0.00005 2.14054 A48 2.04941 -0.00004 -0.00022 -0.00021 -0.00043 2.04898 A49 2.14051 0.00001 -0.00005 0.00010 0.00005 2.14055 A50 2.04937 -0.00004 -0.00021 -0.00018 -0.00040 2.04897 A51 1.90081 0.00004 0.00042 0.00009 0.00051 1.90132 D1 -0.02168 0.00000 -0.00129 -0.00031 -0.00160 -0.02328 D2 2.10486 -0.00002 -0.00164 -0.00039 -0.00202 2.10284 D3 -2.18378 -0.00002 -0.00163 -0.00039 -0.00202 -2.18580 D4 3.12007 0.00000 -0.00143 -0.00048 -0.00191 3.11816 D5 -1.03658 -0.00002 -0.00177 -0.00056 -0.00233 -1.03891 D6 0.95797 -0.00002 -0.00176 -0.00056 -0.00233 0.95564 D7 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 -3.14143 0.00000 -0.00014 -0.00018 -0.00032 3.14144 D9 3.14137 0.00000 0.00015 0.00019 0.00034 -3.14148 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34622 -0.00001 -0.00032 0.00000 -0.00032 0.34590 D12 -1.77541 -0.00002 -0.00064 0.00015 -0.00050 -1.77590 D13 2.50400 0.00000 -0.00038 0.00018 -0.00021 2.50379 D14 -2.81915 0.00000 -0.00037 0.00020 -0.00017 -2.81932 D15 1.34241 -0.00001 -0.00070 0.00034 -0.00035 1.34206 D16 -0.66137 0.00001 -0.00044 0.00037 -0.00006 -0.66143 D17 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00003 D18 3.11717 0.00001 -0.00005 0.00021 0.00016 3.11733 D19 -3.11727 -0.00001 0.00009 -0.00018 -0.00009 -3.11736 D20 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D21 -0.32795 0.00001 0.00028 0.00002 0.00030 -0.32765 D22 -2.92307 0.00000 0.00010 0.00011 0.00020 -2.92286 D23 0.85290 0.00000 0.00027 -0.00001 0.00026 0.85316 D24 1.79443 0.00000 0.00038 -0.00012 0.00026 1.79469 D25 -0.80069 -0.00001 0.00020 -0.00003 0.00017 -0.80053 D26 2.97528 -0.00001 0.00037 -0.00015 0.00022 2.97550 D27 -2.49267 0.00000 0.00036 -0.00020 0.00016 -2.49251 D28 1.19540 -0.00001 0.00018 -0.00011 0.00006 1.19546 D29 -1.31182 -0.00001 0.00035 -0.00023 0.00012 -1.31170 D30 0.00016 0.00000 -0.00003 -0.00005 -0.00008 0.00008 D31 -2.56300 0.00000 -0.00018 0.00010 -0.00008 -2.56308 D32 2.56326 0.00000 0.00015 -0.00018 -0.00003 2.56322 D33 0.00010 0.00000 -0.00001 -0.00003 -0.00003 0.00006 D34 2.61075 -0.00001 0.00138 0.00017 0.00155 2.61230 D35 0.48297 0.00001 0.00166 0.00030 0.00196 0.48492 D36 -1.50902 0.00000 0.00160 0.00020 0.00180 -1.50722 D37 0.02049 0.00000 0.00123 0.00030 0.00153 0.02201 D38 -2.10729 0.00001 0.00150 0.00043 0.00193 -2.10536 D39 2.18390 0.00000 0.00144 0.00033 0.00177 2.18568 D40 -1.19201 -0.00002 0.00100 0.00030 0.00129 -1.19071 D41 2.96340 -0.00001 0.00127 0.00043 0.00170 2.96510 D42 0.97141 -0.00002 0.00121 0.00033 0.00154 0.97295 D43 2.41141 0.00001 -0.00003 0.00001 -0.00002 2.41139 D44 -0.03182 -0.00002 -0.00043 0.00002 -0.00041 -0.03223 D45 -0.05746 0.00002 0.00022 -0.00008 0.00014 -0.05732 D46 -2.50069 -0.00001 -0.00018 -0.00007 -0.00025 -2.50094 D47 0.32768 0.00000 -0.00023 0.00007 -0.00017 0.32752 D48 -1.79478 0.00000 -0.00031 0.00023 -0.00008 -1.79486 D49 2.49233 0.00000 -0.00029 0.00031 0.00002 2.49235 D50 2.92287 0.00001 -0.00006 -0.00005 -0.00011 2.92276 D51 0.80041 0.00001 -0.00014 0.00012 -0.00002 0.80038 D52 -1.19567 0.00001 -0.00012 0.00019 0.00007 -1.19560 D53 -0.85310 0.00000 -0.00023 0.00008 -0.00015 -0.85325 D54 -2.97556 0.00001 -0.00031 0.00024 -0.00006 -2.97562 D55 1.31154 0.00001 -0.00028 0.00032 0.00003 1.31158 D56 -0.02066 0.00000 -0.00121 -0.00025 -0.00147 -0.02212 D57 2.10707 -0.00001 -0.00149 -0.00036 -0.00185 2.10522 D58 -2.18412 0.00000 -0.00143 -0.00027 -0.00169 -2.18582 D59 -2.61096 0.00001 -0.00135 -0.00010 -0.00146 -2.61241 D60 -0.48323 -0.00001 -0.00163 -0.00021 -0.00184 -0.48507 D61 1.50876 0.00000 -0.00157 -0.00011 -0.00168 1.50708 D62 1.19189 0.00002 -0.00099 -0.00027 -0.00125 1.19064 D63 -2.96357 0.00001 -0.00126 -0.00038 -0.00164 -2.96521 D64 -0.97158 0.00002 -0.00120 -0.00028 -0.00148 -0.97306 D65 -2.41141 -0.00001 0.00002 -0.00002 0.00000 -2.41140 D66 0.03178 0.00002 0.00042 0.00001 0.00044 0.03222 D67 0.05743 -0.00002 -0.00022 0.00009 -0.00014 0.05729 D68 2.50061 0.00001 0.00018 0.00012 0.00030 2.50091 D69 -0.34604 0.00001 0.00027 -0.00006 0.00021 -0.34583 D70 2.81928 0.00000 0.00034 -0.00024 0.00010 2.81938 D71 1.77569 0.00001 0.00056 -0.00023 0.00033 1.77602 D72 -1.34218 0.00001 0.00063 -0.00041 0.00022 -1.34196 D73 -2.50375 0.00000 0.00031 -0.00025 0.00006 -2.50369 D74 0.66157 -0.00001 0.00038 -0.00043 -0.00005 0.66151 D75 0.02182 0.00000 0.00128 0.00027 0.00156 0.02337 D76 -2.10467 0.00001 0.00163 0.00033 0.00195 -2.10272 D77 2.18397 0.00001 0.00161 0.00033 0.00195 2.18592 D78 -3.12000 0.00000 0.00142 0.00047 0.00189 -3.11811 D79 1.03670 0.00001 0.00176 0.00052 0.00228 1.03898 D80 -0.95785 0.00001 0.00175 0.00053 0.00228 -0.95557 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-2.209086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993310 1.914066 1.547063 2 6 0 -0.408667 -2.120947 -1.381760 3 6 0 -1.369116 -1.100499 -0.832059 4 6 0 -0.714479 0.190486 -0.334391 5 6 0 0.786659 0.181949 -0.021997 6 6 0 -1.648826 1.076127 0.486130 7 6 0 1.571360 -1.117219 -0.220249 8 6 0 0.898788 -2.128383 -1.109707 9 6 0 0.310620 1.906633 1.818418 10 6 0 1.325735 1.059128 1.105184 11 6 0 0.269850 0.828948 -1.283914 12 17 0 0.337382 2.595102 -1.560242 13 1 0 -1.655694 2.562526 2.117132 14 1 0 -0.829517 -2.898262 -2.016185 15 1 0 -1.924613 -1.555306 0.002452 16 1 0 -2.129568 -0.853983 -1.587418 17 1 0 -2.398645 0.432080 0.967467 18 1 0 -2.218836 1.727937 -0.192643 19 1 0 1.743009 -1.576177 0.765514 20 1 0 2.572589 -0.880691 -0.609124 21 1 0 1.529263 -2.911683 -1.525367 22 1 0 0.697648 2.549110 2.606875 23 1 0 1.814108 0.407967 1.844234 24 1 0 2.126366 1.703069 0.711699 25 1 0 0.461995 0.318520 -2.221113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020074 0.000000 3 C 3.858634 1.505307 0.000000 4 C 2.566777 2.556017 1.530642 0.000000 5 C 2.937766 2.929349 2.635951 1.533323 0.000000 6 C 1.502472 3.904906 2.559993 1.526636 2.643735 7 C 4.346218 2.505410 3.003496 2.635940 1.530652 8 C 5.194214 1.335479 2.505398 2.929317 2.556036 9 C 1.331887 5.194219 4.346192 2.937784 2.566764 10 C 2.510806 4.393850 3.959688 2.643746 1.526625 11 C 3.284431 3.028504 2.571604 1.509348 1.509349 12 Cl 3.448173 4.778029 4.135197 2.896775 2.896784 13 H 1.088224 5.977645 4.711434 3.538704 4.025930 14 H 5.990164 1.088039 2.219295 3.518811 4.009552 15 H 3.910203 2.129339 1.100833 2.150738 3.220193 16 H 4.333376 2.146857 1.099830 2.159507 3.468152 17 H 2.123012 3.999603 2.578181 2.142338 3.344811 18 H 2.136149 4.416403 3.021742 2.155676 3.384110 19 H 4.503339 3.088247 3.530415 3.220270 2.150764 20 H 5.017514 3.320103 3.954119 3.468100 2.159506 21 H 6.252284 2.097965 3.487358 4.009521 3.518826 22 H 2.094236 6.240398 5.423783 4.025947 3.538692 23 H 3.199725 4.662958 4.423905 3.344766 2.142325 24 H 3.236469 5.043020 4.739364 3.384170 2.155674 25 H 4.343136 2.722786 2.701121 2.227152 2.227144 6 7 8 9 10 6 C 0.000000 7 C 3.959714 0.000000 8 C 4.393850 1.505305 0.000000 9 C 2.510809 3.858667 5.020081 0.000000 10 C 3.038344 2.559998 3.904902 1.502473 0.000000 11 C 2.622111 2.571552 3.028485 3.284437 2.622149 12 Cl 3.231091 4.135168 4.778020 3.448195 3.231185 13 H 2.206717 5.423814 6.240393 2.094234 3.489007 14 H 4.767454 3.487364 2.097963 6.252288 5.481696 15 H 2.689692 3.530346 3.088188 4.503223 4.314632 16 H 2.873333 3.954152 3.320127 5.017493 4.780086 17 H 1.099414 4.424017 4.663012 3.199772 3.779307 18 H 1.100227 4.739331 5.042994 3.236425 3.833490 19 H 4.314779 1.100833 2.129342 3.910283 2.689670 20 H 4.780070 1.099832 2.146842 4.333433 2.873395 21 H 5.481697 2.219281 1.088040 5.990172 4.767449 22 H 3.489008 4.711472 5.977657 1.088224 2.206720 23 H 3.779259 2.578219 3.999582 2.123003 1.099415 24 H 3.833537 3.021685 4.416389 2.136164 1.100227 25 H 3.515494 2.701017 2.722746 4.343136 3.515509 11 12 13 14 15 11 C 0.000000 12 Cl 1.788915 0.000000 13 H 4.275526 4.182882 0.000000 14 H 3.954355 5.634411 6.898339 0.000000 15 H 3.486412 4.978406 4.636888 2.660387 0.000000 16 H 2.946452 4.240610 5.061698 2.460295 1.749728 17 H 3.513841 4.307415 2.532293 4.738725 2.259571 18 H 2.862273 3.025980 2.519668 5.163064 3.302168 19 H 3.486399 4.978403 5.523307 4.012935 3.746218 20 H 2.946323 4.240509 6.096442 4.198182 4.588459 21 H 3.954332 5.634401 7.306074 2.409341 4.012885 22 H 4.275535 4.182914 2.403799 7.306078 5.523179 23 H 3.513869 4.307521 4.093425 5.729113 4.607021 24 H 2.862378 3.026203 4.125274 6.111533 5.246948 25 H 1.084343 2.373838 5.323584 3.472417 3.761829 16 17 18 19 20 16 H 0.000000 17 H 2.872942 0.000000 18 H 2.935929 1.748551 0.000000 19 H 4.588541 4.607296 5.247042 0.000000 20 H 4.802922 5.377934 5.471394 1.749724 0.000000 21 H 4.198217 5.729173 6.111503 2.660338 2.460276 22 H 6.096416 4.093471 4.125228 4.636958 5.061777 23 H 5.377857 4.303091 4.706998 2.259540 2.873135 24 H 5.471510 4.707074 4.438381 3.302016 2.935899 25 H 2.914195 4.285230 3.645272 3.761757 2.913970 21 22 23 24 25 21 H 0.000000 22 H 6.898352 0.000000 23 H 4.738716 2.532310 0.000000 24 H 5.163035 2.519665 1.748550 0.000000 25 H 3.472366 5.323583 4.285238 3.645338 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 2.011860 -1.407586 0.666005 2 6 0 -2.795067 0.039683 0.667760 3 6 0 -1.591024 -0.307681 1.501765 4 6 0 -0.252531 -0.203118 0.766666 5 6 0 -0.252522 -0.203207 -0.766656 6 6 0 0.912862 -0.840425 1.519207 7 6 0 -1.591041 -0.307748 -1.501731 8 6 0 -2.795071 0.039637 -0.667719 9 6 0 2.011852 -1.407670 -0.665882 10 6 0 0.912815 -0.840662 -1.519137 11 6 0 -0.029502 1.077706 -0.000067 12 17 0 1.536712 1.942108 -0.000091 13 1 0 2.853574 -1.841725 1.201983 14 1 0 -3.710400 0.279907 1.204685 15 1 0 -1.706699 -1.337515 1.873109 16 1 0 -1.561270 0.324176 2.401486 17 1 0 0.514241 -1.646521 2.151680 18 1 0 1.337346 -0.105295 2.219132 19 1 0 -1.706749 -1.337565 -1.873109 20 1 0 -1.561290 0.324135 -2.401436 21 1 0 -3.710409 0.279815 -1.204656 22 1 0 2.853559 -1.841877 -1.201816 23 1 0 0.514148 -1.646892 -2.151411 24 1 0 1.337256 -0.105685 -2.219249 25 1 0 -0.833199 1.805628 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011116 0.7234134 0.6812423 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 808.7084293410 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -887.153374197 A.U. after 13 cycles Convg = 0.5812D-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 0.000007030 0.000013882 -0.000001252 2 6 -0.000007329 -0.000004242 0.000001871 3 6 0.000001546 -0.000009387 -0.000003594 4 6 0.000001194 0.000021753 0.000008786 5 6 -0.000004227 0.000010801 -0.000000928 6 6 -0.000010071 -0.000021141 -0.000025401 7 6 0.000001912 -0.000006956 -0.000001299 8 6 0.000007215 -0.000005491 0.000002846 9 6 -0.000005538 0.000012431 -0.000003609 10 6 0.000019028 -0.000018356 -0.000017756 11 6 -0.000000157 0.000026963 0.000002140 12 17 0.000001309 -0.000022107 -0.000005589 13 1 0.000002883 0.000007670 -0.000007937 14 1 -0.000004360 -0.000001669 0.000008945 15 1 0.000000345 0.000003584 0.000010388 16 1 -0.000000766 -0.000005169 0.000006823 17 1 0.000001635 0.000004819 0.000001604 18 1 0.000002901 0.000001677 0.000001776 19 1 -0.000005979 0.000003861 0.000009786 20 1 -0.000002291 -0.000005427 0.000007653 21 1 -0.000000187 -0.000001301 0.000009002 22 1 0.000000520 0.000007196 -0.000008068 23 1 -0.000001621 0.000005255 0.000000062 24 1 -0.000004010 0.000002253 0.000000061 25 1 -0.000000982 -0.000020899 0.000003689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026963 RMS 0.000009183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017443 RMS 0.000003651 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 1 2 3 4 5 6 7 8 DE= -3.45D-07 DEPred=-2.21D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.01D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00110 0.00590 0.00886 0.01055 0.01419 Eigenvalues --- 0.01521 0.01694 0.01731 0.01881 0.01937 Eigenvalues --- 0.02686 0.02732 0.03060 0.03652 0.03986 Eigenvalues --- 0.04063 0.04327 0.05416 0.05763 0.05775 Eigenvalues --- 0.05819 0.07272 0.08347 0.09408 0.09733 Eigenvalues --- 0.09776 0.09969 0.10056 0.10247 0.10422 Eigenvalues --- 0.11254 0.11415 0.14971 0.15637 0.15995 Eigenvalues --- 0.16000 0.16099 0.18096 0.18533 0.18839 Eigenvalues --- 0.21347 0.21884 0.21994 0.23204 0.27137 Eigenvalues --- 0.28740 0.29361 0.29467 0.29654 0.31065 Eigenvalues --- 0.31612 0.31868 0.32055 0.32061 0.32105 Eigenvalues --- 0.32226 0.32309 0.32404 0.32432 0.32541 Eigenvalues --- 0.32646 0.34201 0.34703 0.34710 0.34805 Eigenvalues --- 0.34868 0.35250 0.55825 0.560571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.23488 -0.21477 -0.12358 0.19211 -0.08864 Iteration 1 RMS(Cart)= 0.00026562 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83926 0.00001 0.00006 0.00000 0.00006 2.83933 R2 2.51690 0.00000 0.00000 0.00000 0.00000 2.51690 R3 2.05645 0.00000 0.00000 -0.00001 0.00000 2.05644 R4 2.84462 0.00000 0.00002 -0.00002 0.00001 2.84462 R5 2.52369 0.00001 -0.00001 0.00002 0.00001 2.52370 R6 2.05610 0.00000 0.00000 0.00000 -0.00001 2.05609 R7 2.89249 0.00000 0.00002 0.00000 0.00002 2.89252 R8 2.08027 0.00000 0.00001 0.00000 0.00001 2.08028 R9 2.07838 0.00000 0.00000 -0.00002 -0.00001 2.07836 R10 2.89756 0.00000 -0.00004 0.00001 -0.00003 2.89753 R11 2.88492 -0.00001 -0.00005 -0.00003 -0.00008 2.88484 R12 2.85225 0.00000 0.00002 -0.00001 0.00001 2.85226 R13 2.89251 0.00000 0.00002 -0.00001 0.00001 2.89252 R14 2.88490 -0.00001 -0.00005 -0.00002 -0.00007 2.88483 R15 2.85226 0.00000 0.00002 -0.00001 0.00000 2.85226 R16 2.07759 0.00000 0.00000 -0.00001 0.00000 2.07759 R17 2.07913 0.00000 -0.00001 -0.00001 -0.00002 2.07910 R18 2.84461 0.00000 0.00003 -0.00002 0.00001 2.84462 R19 2.08027 0.00000 0.00001 0.00000 0.00001 2.08028 R20 2.07838 0.00000 0.00000 -0.00002 -0.00002 2.07836 R21 2.05610 0.00000 0.00000 0.00000 -0.00001 2.05609 R22 2.83926 0.00001 0.00006 0.00000 0.00006 2.83933 R23 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R24 2.07759 0.00000 0.00000 -0.00001 -0.00001 2.07759 R25 2.07913 0.00000 -0.00001 -0.00001 -0.00002 2.07910 R26 3.38056 -0.00002 -0.00003 -0.00006 -0.00009 3.38047 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.17473 0.00000 0.00000 0.00001 0.00000 2.17473 A2 2.02269 0.00000 0.00001 -0.00001 0.00000 2.02269 A3 2.08576 0.00000 -0.00001 0.00000 0.00000 2.08576 A4 2.15800 0.00000 -0.00005 -0.00001 -0.00006 2.15794 A5 2.03806 0.00000 -0.00002 0.00000 -0.00002 2.03804 A6 2.08689 0.00000 0.00006 0.00001 0.00008 2.08697 A7 2.00161 0.00000 0.00007 -0.00006 0.00001 2.00162 A8 1.89518 0.00000 -0.00005 0.00007 0.00002 1.89519 A9 1.92016 0.00000 0.00001 0.00000 0.00000 1.92017 A10 1.89420 0.00000 -0.00001 -0.00002 -0.00003 1.89418 A11 1.90707 0.00000 -0.00001 0.00000 0.00000 1.90707 A12 1.83832 0.00000 -0.00001 0.00001 0.00000 1.83831 A13 2.07174 0.00000 -0.00004 -0.00002 -0.00006 2.07168 A14 1.98481 0.00000 0.00000 -0.00001 -0.00001 1.98480 A15 2.01656 0.00000 -0.00004 -0.00001 -0.00005 2.01651 A16 2.08623 0.00001 0.00003 0.00001 0.00005 2.08628 A17 2.08502 0.00000 0.00005 0.00003 0.00008 2.08510 A18 2.07172 0.00000 -0.00004 -0.00001 -0.00005 2.07167 A19 2.08625 0.00000 0.00003 0.00001 0.00003 2.08629 A20 1.98482 0.00000 -0.00001 -0.00001 -0.00002 1.98480 A21 2.01649 0.00000 -0.00002 0.00002 -0.00001 2.01648 A22 2.08508 0.00000 0.00004 0.00001 0.00005 2.08513 A23 2.02199 -0.00001 -0.00003 -0.00002 -0.00005 2.02193 A24 1.89138 0.00000 -0.00003 0.00001 -0.00001 1.89136 A25 1.90844 0.00000 -0.00006 0.00001 -0.00005 1.90840 A26 1.88902 0.00000 0.00003 0.00000 0.00002 1.88905 A27 1.90623 0.00000 0.00008 -0.00001 0.00007 1.90630 A28 1.83777 0.00000 0.00002 0.00000 0.00003 1.83780 A29 2.00162 0.00000 0.00007 -0.00006 0.00000 2.00163 A30 1.89423 -0.00001 -0.00002 -0.00002 -0.00004 1.89419 A31 1.90706 0.00000 0.00000 0.00001 0.00001 1.90706 A32 1.89518 0.00000 -0.00006 0.00007 0.00001 1.89519 A33 1.92014 0.00000 0.00001 0.00000 0.00002 1.92016 A34 1.83831 0.00000 -0.00001 0.00001 0.00000 1.83831 A35 2.15802 0.00000 -0.00005 -0.00002 -0.00007 2.15795 A36 2.08689 0.00000 0.00006 0.00001 0.00008 2.08697 A37 2.03804 0.00000 -0.00001 0.00000 -0.00001 2.03803 A38 2.17472 0.00000 0.00000 0.00001 0.00001 2.17473 A39 2.08576 0.00000 -0.00001 0.00000 0.00000 2.08576 A40 2.02270 0.00000 0.00001 -0.00001 0.00000 2.02270 A41 2.02198 -0.00001 -0.00003 -0.00002 -0.00005 2.02193 A42 1.88902 0.00000 0.00003 0.00000 0.00003 1.88904 A43 1.90624 0.00000 0.00007 -0.00001 0.00007 1.90631 A44 1.89136 0.00000 -0.00003 0.00002 -0.00001 1.89136 A45 1.90846 0.00000 -0.00006 0.00001 -0.00005 1.90841 A46 1.83777 0.00000 0.00002 0.00001 0.00003 1.83779 A47 2.14054 0.00000 -0.00001 0.00005 0.00004 2.14058 A48 2.04898 -0.00001 -0.00009 -0.00004 -0.00013 2.04885 A49 2.14055 0.00000 -0.00001 0.00005 0.00004 2.14059 A50 2.04897 -0.00001 -0.00008 -0.00004 -0.00012 2.04885 A51 1.90132 0.00001 0.00012 -0.00001 0.00011 1.90143 D1 -0.02328 0.00000 -0.00015 -0.00018 -0.00033 -0.02361 D2 2.10284 0.00000 -0.00016 -0.00019 -0.00035 2.10249 D3 -2.18580 0.00000 -0.00018 -0.00017 -0.00035 -2.18615 D4 3.11816 0.00000 -0.00014 -0.00016 -0.00029 3.11786 D5 -1.03891 0.00000 -0.00015 -0.00016 -0.00031 -1.03922 D6 0.95564 0.00000 -0.00017 -0.00014 -0.00031 0.95533 D7 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D8 3.14144 0.00000 0.00001 0.00003 0.00004 3.14147 D9 -3.14148 0.00000 0.00000 -0.00001 -0.00002 -3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34590 0.00000 0.00007 0.00028 0.00035 0.34625 D12 -1.77590 0.00000 0.00007 0.00029 0.00036 -1.77555 D13 2.50379 0.00000 0.00011 0.00024 0.00035 2.50414 D14 -2.81932 0.00000 0.00006 0.00022 0.00028 -2.81904 D15 1.34206 0.00000 0.00007 0.00023 0.00029 1.34235 D16 -0.66143 0.00000 0.00011 0.00018 0.00029 -0.66114 D17 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D18 3.11733 0.00000 0.00000 -0.00006 -0.00006 3.11727 D19 -3.11736 0.00000 0.00001 0.00007 0.00009 -3.11728 D20 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D21 -0.32765 0.00000 -0.00006 -0.00026 -0.00031 -0.32796 D22 -2.92286 0.00000 -0.00005 -0.00024 -0.00029 -2.92315 D23 0.85316 0.00000 -0.00008 -0.00027 -0.00035 0.85281 D24 1.79469 0.00000 -0.00009 -0.00022 -0.00030 1.79439 D25 -0.80053 0.00000 -0.00008 -0.00020 -0.00027 -0.80080 D26 2.97550 0.00000 -0.00010 -0.00023 -0.00034 2.97516 D27 -2.49251 0.00000 -0.00011 -0.00021 -0.00032 -2.49283 D28 1.19546 0.00000 -0.00010 -0.00019 -0.00029 1.19517 D29 -1.31170 0.00000 -0.00013 -0.00022 -0.00035 -1.31205 D30 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00003 D31 -2.56308 0.00000 0.00001 0.00000 0.00002 -2.56306 D32 2.56322 0.00000 -0.00005 -0.00005 -0.00010 2.56313 D33 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D34 2.61230 0.00000 0.00011 0.00015 0.00025 2.61255 D35 0.48492 0.00000 0.00015 0.00014 0.00029 0.48521 D36 -1.50722 0.00000 0.00007 0.00014 0.00021 -1.50701 D37 0.02201 0.00000 0.00014 0.00018 0.00032 0.02233 D38 -2.10536 0.00000 0.00018 0.00017 0.00036 -2.10500 D39 2.18568 0.00000 0.00010 0.00017 0.00028 2.18596 D40 -1.19071 0.00000 0.00010 0.00016 0.00026 -1.19045 D41 2.96510 0.00000 0.00014 0.00016 0.00030 2.96540 D42 0.97295 0.00000 0.00006 0.00016 0.00022 0.97317 D43 2.41139 0.00000 0.00005 -0.00002 0.00002 2.41142 D44 -0.03223 0.00000 -0.00004 -0.00001 -0.00005 -0.03229 D45 -0.05732 0.00000 0.00004 -0.00004 0.00000 -0.05732 D46 -2.50094 0.00000 -0.00005 -0.00003 -0.00008 -2.50102 D47 0.32752 0.00000 0.00010 0.00030 0.00039 0.32791 D48 -1.79486 0.00000 0.00014 0.00027 0.00041 -1.79445 D49 2.49235 0.00000 0.00016 0.00026 0.00042 2.49277 D50 2.92276 0.00000 0.00008 0.00027 0.00035 2.92311 D51 0.80038 0.00000 0.00012 0.00025 0.00036 0.80075 D52 -1.19560 0.00000 0.00014 0.00024 0.00038 -1.19522 D53 -0.85325 0.00000 0.00011 0.00030 0.00040 -0.85285 D54 -2.97562 0.00000 0.00015 0.00027 0.00042 -2.97521 D55 1.31158 0.00000 0.00017 0.00026 0.00043 1.31201 D56 -0.02212 0.00000 -0.00012 -0.00014 -0.00026 -0.02239 D57 2.10522 0.00000 -0.00016 -0.00013 -0.00028 2.10493 D58 -2.18582 0.00000 -0.00008 -0.00013 -0.00021 -2.18602 D59 -2.61241 0.00000 -0.00008 -0.00011 -0.00019 -2.61260 D60 -0.48507 0.00000 -0.00011 -0.00010 -0.00021 -0.48528 D61 1.50708 0.00000 -0.00003 -0.00010 -0.00013 1.50694 D62 1.19064 0.00000 -0.00009 -0.00013 -0.00022 1.19042 D63 -2.96521 0.00000 -0.00012 -0.00012 -0.00024 -2.96545 D64 -0.97306 0.00000 -0.00004 -0.00012 -0.00016 -0.97322 D65 -2.41140 0.00000 -0.00005 0.00003 -0.00002 -2.41142 D66 0.03222 0.00000 0.00004 0.00001 0.00006 0.03227 D67 0.05729 0.00000 -0.00004 0.00005 0.00001 0.05730 D68 2.50091 0.00000 0.00006 0.00003 0.00008 2.50100 D69 -0.34583 0.00000 -0.00009 -0.00030 -0.00040 -0.34622 D70 2.81938 0.00000 -0.00008 -0.00024 -0.00032 2.81906 D71 1.77602 0.00000 -0.00011 -0.00033 -0.00044 1.77558 D72 -1.34196 0.00000 -0.00010 -0.00026 -0.00036 -1.34232 D73 -2.50369 0.00000 -0.00015 -0.00027 -0.00042 -2.50411 D74 0.66151 0.00000 -0.00014 -0.00020 -0.00034 0.66117 D75 0.02337 0.00000 0.00013 0.00015 0.00028 0.02366 D76 -2.10272 0.00000 0.00014 0.00015 0.00029 -2.10243 D77 2.18592 0.00000 0.00016 0.00013 0.00029 2.18621 D78 -3.11811 0.00000 0.00013 0.00014 0.00027 -3.11784 D79 1.03898 0.00000 0.00013 0.00014 0.00027 1.03926 D80 -0.95557 0.00000 0.00015 0.00012 0.00027 -0.95529 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.989900D-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) 1.5306 -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) 1.7889 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 124.6029 -DE/DX = 0.0 ! ! A2 A(6,1,13) 115.8918 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5053 -DE/DX = 0.0 ! ! A4 A(3,2,8) 123.6445 -DE/DX = 0.0 ! ! A5 A(3,2,14) 116.772 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5699 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.6837 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.5857 -DE/DX = 0.0 ! ! A9 A(2,3,16) 110.0173 -DE/DX = 0.0 ! ! A10 A(4,3,15) 108.5299 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.2671 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.3277 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7022 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7213 -DE/DX = 0.0 ! ! A15 A(3,4,11) 115.5406 -DE/DX = 0.0 ! ! A16 A(5,4,6) 119.5321 -DE/DX = 0.0 ! ! A17 A(6,4,11) 119.463 -DE/DX = 0.0 ! ! A18 A(4,5,7) 118.7007 -DE/DX = 0.0 ! ! A19 A(4,5,10) 119.5336 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7217 -DE/DX = 0.0 ! ! A21 A(7,5,11) 115.5363 -DE/DX = 0.0 ! ! A22 A(10,5,11) 119.4665 -DE/DX = 0.0 ! ! A23 A(1,6,4) 115.8513 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3679 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.3458 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.233 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2192 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.2965 -DE/DX = 0.0 ! ! A29 A(5,7,8) 114.6845 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.5313 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2662 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.586 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.0161 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3273 -DE/DX = 0.0 ! ! A35 A(2,8,7) 123.6456 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5699 -DE/DX = 0.0 ! ! A37 A(7,8,21) 116.7708 -DE/DX = 0.0 ! ! A38 A(1,9,10) 124.6026 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5054 -DE/DX = 0.0 ! ! A40 A(10,9,22) 115.892 -DE/DX = 0.0 ! ! A41 A(5,10,9) 115.851 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.2326 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2198 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.3671 -DE/DX = 0.0 ! ! A45 A(9,10,24) 109.3469 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.2963 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.644 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3981 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6446 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3973 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9378 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -1.334 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 120.4836 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -125.2371 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 178.6573 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -59.5251 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 54.7542 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) -0.0025 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) 179.991 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) -179.9935 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 19.8188 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -101.7518 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) 143.4567 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -161.5352 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) 76.8942 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) -37.8973 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0016 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) 178.6097 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) -178.6117 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) -0.0005 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -18.7729 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -167.4678 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 48.8824 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) 102.8281 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -45.8668 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) 170.4834 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -142.8102 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) 68.4949 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -75.1549 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0047 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8536 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8619 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0036 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 149.6735 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 27.7841 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -86.3576 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 1.2613 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -120.6281 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 125.2302 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -68.2229 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) 169.8877 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 55.746 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 138.1626 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) -1.8468 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -3.2839 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) -143.2934 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 18.7653 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -102.8377 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 142.801 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 167.4616 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 45.8587 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -68.5027 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -48.8878 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) -170.4907 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 75.1479 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -1.2676 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 120.6202 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -125.2382 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -149.6802 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -27.7925 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 86.3491 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 68.2185 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) -169.8938 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -55.7522 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -138.1633 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) 1.8458 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 3.2827 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) 143.2918 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -19.8145 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 161.5384 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 101.7586 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -76.8885 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -143.4509 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 37.902 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 1.3392 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -120.477 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 125.2438 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -178.6545 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 59.5293 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -54.75 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993310 1.914066 1.547063 2 6 0 -0.408667 -2.120947 -1.381760 3 6 0 -1.369116 -1.100499 -0.832059 4 6 0 -0.714479 0.190486 -0.334391 5 6 0 0.786659 0.181949 -0.021997 6 6 0 -1.648826 1.076127 0.486130 7 6 0 1.571360 -1.117219 -0.220249 8 6 0 0.898788 -2.128383 -1.109707 9 6 0 0.310620 1.906633 1.818418 10 6 0 1.325735 1.059128 1.105184 11 6 0 0.269850 0.828948 -1.283914 12 17 0 0.337382 2.595102 -1.560242 13 1 0 -1.655694 2.562526 2.117132 14 1 0 -0.829517 -2.898262 -2.016185 15 1 0 -1.924613 -1.555306 0.002452 16 1 0 -2.129568 -0.853983 -1.587418 17 1 0 -2.398645 0.432080 0.967467 18 1 0 -2.218836 1.727937 -0.192643 19 1 0 1.743009 -1.576177 0.765514 20 1 0 2.572589 -0.880691 -0.609124 21 1 0 1.529263 -2.911683 -1.525367 22 1 0 0.697648 2.549110 2.606875 23 1 0 1.814108 0.407967 1.844234 24 1 0 2.126366 1.703069 0.711699 25 1 0 0.461995 0.318520 -2.221113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020074 0.000000 3 C 3.858634 1.505307 0.000000 4 C 2.566777 2.556017 1.530642 0.000000 5 C 2.937766 2.929349 2.635951 1.533323 0.000000 6 C 1.502472 3.904906 2.559993 1.526636 2.643735 7 C 4.346218 2.505410 3.003496 2.635940 1.530652 8 C 5.194214 1.335479 2.505398 2.929317 2.556036 9 C 1.331887 5.194219 4.346192 2.937784 2.566764 10 C 2.510806 4.393850 3.959688 2.643746 1.526625 11 C 3.284431 3.028504 2.571604 1.509348 1.509349 12 Cl 3.448173 4.778029 4.135197 2.896775 2.896784 13 H 1.088224 5.977645 4.711434 3.538704 4.025930 14 H 5.990164 1.088039 2.219295 3.518811 4.009552 15 H 3.910203 2.129339 1.100833 2.150738 3.220193 16 H 4.333376 2.146857 1.099830 2.159507 3.468152 17 H 2.123012 3.999603 2.578181 2.142338 3.344811 18 H 2.136149 4.416403 3.021742 2.155676 3.384110 19 H 4.503339 3.088247 3.530415 3.220270 2.150764 20 H 5.017514 3.320103 3.954119 3.468100 2.159506 21 H 6.252284 2.097965 3.487358 4.009521 3.518826 22 H 2.094236 6.240398 5.423783 4.025947 3.538692 23 H 3.199725 4.662958 4.423905 3.344766 2.142325 24 H 3.236469 5.043020 4.739364 3.384170 2.155674 25 H 4.343136 2.722786 2.701121 2.227152 2.227144 6 7 8 9 10 6 C 0.000000 7 C 3.959714 0.000000 8 C 4.393850 1.505305 0.000000 9 C 2.510809 3.858667 5.020081 0.000000 10 C 3.038344 2.559998 3.904902 1.502473 0.000000 11 C 2.622111 2.571552 3.028485 3.284437 2.622149 12 Cl 3.231091 4.135168 4.778020 3.448195 3.231185 13 H 2.206717 5.423814 6.240393 2.094234 3.489007 14 H 4.767454 3.487364 2.097963 6.252288 5.481696 15 H 2.689692 3.530346 3.088188 4.503223 4.314632 16 H 2.873333 3.954152 3.320127 5.017493 4.780086 17 H 1.099414 4.424017 4.663012 3.199772 3.779307 18 H 1.100227 4.739331 5.042994 3.236425 3.833490 19 H 4.314779 1.100833 2.129342 3.910283 2.689670 20 H 4.780070 1.099832 2.146842 4.333433 2.873395 21 H 5.481697 2.219281 1.088040 5.990172 4.767449 22 H 3.489008 4.711472 5.977657 1.088224 2.206720 23 H 3.779259 2.578219 3.999582 2.123003 1.099415 24 H 3.833537 3.021685 4.416389 2.136164 1.100227 25 H 3.515494 2.701017 2.722746 4.343136 3.515509 11 12 13 14 15 11 C 0.000000 12 Cl 1.788915 0.000000 13 H 4.275526 4.182882 0.000000 14 H 3.954355 5.634411 6.898339 0.000000 15 H 3.486412 4.978406 4.636888 2.660387 0.000000 16 H 2.946452 4.240610 5.061698 2.460295 1.749728 17 H 3.513841 4.307415 2.532293 4.738725 2.259571 18 H 2.862273 3.025980 2.519668 5.163064 3.302168 19 H 3.486399 4.978403 5.523307 4.012935 3.746218 20 H 2.946323 4.240509 6.096442 4.198182 4.588459 21 H 3.954332 5.634401 7.306074 2.409341 4.012885 22 H 4.275535 4.182914 2.403799 7.306078 5.523179 23 H 3.513869 4.307521 4.093425 5.729113 4.607021 24 H 2.862378 3.026203 4.125274 6.111533 5.246948 25 H 1.084343 2.373838 5.323584 3.472417 3.761829 16 17 18 19 20 16 H 0.000000 17 H 2.872942 0.000000 18 H 2.935929 1.748551 0.000000 19 H 4.588541 4.607296 5.247042 0.000000 20 H 4.802922 5.377934 5.471394 1.749724 0.000000 21 H 4.198217 5.729173 6.111503 2.660338 2.460276 22 H 6.096416 4.093471 4.125228 4.636958 5.061777 23 H 5.377857 4.303091 4.706998 2.259540 2.873135 24 H 5.471510 4.707074 4.438381 3.302016 2.935899 25 H 2.914195 4.285230 3.645272 3.761757 2.913970 21 22 23 24 25 21 H 0.000000 22 H 6.898352 0.000000 23 H 4.738716 2.532310 0.000000 24 H 5.163035 2.519665 1.748550 0.000000 25 H 3.472366 5.323583 4.285238 3.645338 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 2.011860 -1.407586 0.666005 2 6 0 -2.795067 0.039683 0.667760 3 6 0 -1.591024 -0.307681 1.501765 4 6 0 -0.252531 -0.203118 0.766666 5 6 0 -0.252522 -0.203207 -0.766656 6 6 0 0.912862 -0.840425 1.519207 7 6 0 -1.591041 -0.307748 -1.501731 8 6 0 -2.795071 0.039637 -0.667719 9 6 0 2.011852 -1.407670 -0.665882 10 6 0 0.912815 -0.840662 -1.519137 11 6 0 -0.029502 1.077706 -0.000067 12 17 0 1.536712 1.942108 -0.000091 13 1 0 2.853574 -1.841725 1.201983 14 1 0 -3.710400 0.279907 1.204685 15 1 0 -1.706699 -1.337515 1.873109 16 1 0 -1.561270 0.324176 2.401486 17 1 0 0.514241 -1.646521 2.151680 18 1 0 1.337346 -0.105295 2.219132 19 1 0 -1.706749 -1.337565 -1.873109 20 1 0 -1.561290 0.324135 -2.401436 21 1 0 -3.710409 0.279815 -1.204656 22 1 0 2.853559 -1.841877 -1.201816 23 1 0 0.514148 -1.646892 -2.151411 24 1 0 1.337256 -0.105685 -2.219249 25 1 0 -0.833199 1.805628 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011116 0.7234134 0.6812423 ********************************************************************** 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 -- -101.52778 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19046 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44387 -7.20779 -7.19812 Alpha occ. eigenvalues -- -7.19796 -0.90527 -0.82233 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67300 -0.64637 -0.58757 Alpha occ. eigenvalues -- -0.56372 -0.51138 -0.50359 -0.47535 -0.47337 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42937 -0.39882 Alpha occ. eigenvalues -- -0.39555 -0.38222 -0.37854 -0.37296 -0.36162 Alpha occ. eigenvalues -- -0.35709 -0.33330 -0.30264 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25696 -0.24269 -0.23451 Alpha virt. eigenvalues -- 0.01682 0.03642 0.03795 0.08665 0.10190 Alpha virt. eigenvalues -- 0.11266 0.12246 0.12550 0.13617 0.15335 Alpha virt. eigenvalues -- 0.15903 0.16169 0.17234 0.18789 0.19251 Alpha virt. eigenvalues -- 0.19853 0.20434 0.21363 0.21826 0.23839 Alpha virt. eigenvalues -- 0.25655 0.26771 0.27140 0.27908 0.29760 Alpha virt. eigenvalues -- 0.34159 0.39841 0.41072 0.43262 0.45324 Alpha virt. eigenvalues -- 0.46044 0.49321 0.49347 0.50532 0.50573 Alpha virt. eigenvalues -- 0.51487 0.53490 0.55265 0.56840 0.57690 Alpha virt. eigenvalues -- 0.58198 0.59817 0.59979 0.61211 0.63064 Alpha virt. eigenvalues -- 0.64581 0.64728 0.66592 0.67006 0.67402 Alpha virt. eigenvalues -- 0.68871 0.70047 0.70413 0.70679 0.74759 Alpha virt. eigenvalues -- 0.78024 0.79656 0.80312 0.81154 0.83910 Alpha virt. eigenvalues -- 0.84673 0.85323 0.85546 0.86202 0.88152 Alpha virt. eigenvalues -- 0.88179 0.88848 0.90234 0.90515 0.91529 Alpha virt. eigenvalues -- 0.92074 0.93191 0.93565 0.93857 0.94130 Alpha virt. eigenvalues -- 0.96782 0.97854 0.99964 1.02300 1.07056 Alpha virt. eigenvalues -- 1.07969 1.09624 1.11008 1.11421 1.13614 Alpha virt. eigenvalues -- 1.18350 1.19837 1.23395 1.30890 1.31430 Alpha virt. eigenvalues -- 1.34171 1.37700 1.40361 1.43063 1.45351 Alpha virt. eigenvalues -- 1.49713 1.51047 1.57715 1.64696 1.64861 Alpha virt. eigenvalues -- 1.69337 1.72650 1.73179 1.75418 1.75441 Alpha virt. eigenvalues -- 1.77151 1.79611 1.81669 1.83976 1.84083 Alpha virt. eigenvalues -- 1.85659 1.86926 1.87142 1.88996 1.89038 Alpha virt. eigenvalues -- 1.90697 1.91760 1.97845 1.98638 1.99721 Alpha virt. eigenvalues -- 2.01189 2.03954 2.04061 2.10667 2.11344 Alpha virt. eigenvalues -- 2.13940 2.15778 2.15960 2.18629 2.19044 Alpha virt. eigenvalues -- 2.20601 2.22506 2.22960 2.24489 2.26758 Alpha virt. eigenvalues -- 2.28985 2.33583 2.34334 2.35822 2.39697 Alpha virt. eigenvalues -- 2.39838 2.41443 2.43306 2.44409 2.45603 Alpha virt. eigenvalues -- 2.45714 2.47384 2.49249 2.52775 2.54165 Alpha virt. eigenvalues -- 2.55300 2.56620 2.56772 2.59302 2.63022 Alpha virt. eigenvalues -- 2.63670 2.64227 2.66546 2.68656 2.69576 Alpha virt. eigenvalues -- 2.73603 2.77577 2.78282 2.79437 2.80318 Alpha virt. eigenvalues -- 2.82252 2.83864 2.84758 2.90476 2.90520 Alpha virt. eigenvalues -- 2.92799 2.97845 2.98383 3.10491 3.16642 Alpha virt. eigenvalues -- 3.20872 3.26780 3.28380 3.29233 3.30323 Alpha virt. eigenvalues -- 3.32606 3.34196 3.39246 3.42967 3.44746 Alpha virt. eigenvalues -- 3.47128 3.48225 3.61043 3.62409 4.11580 Alpha virt. eigenvalues -- 4.20986 4.26723 4.33448 4.35424 4.40312 Alpha virt. eigenvalues -- 4.50381 4.50676 4.56436 4.70021 4.71044 Alpha virt. eigenvalues -- 4.90132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807913 -0.000113 0.002617 -0.033682 -0.008460 0.368307 2 C -0.000113 4.844475 0.372691 -0.033539 -0.012665 0.003587 3 C 0.002617 0.372691 4.944728 0.376119 -0.031036 -0.031512 4 C -0.033682 -0.033539 0.376119 5.028094 0.343314 0.375580 5 C -0.008460 -0.012665 -0.031036 0.343314 5.028095 -0.031129 6 C 0.368307 0.003587 -0.031512 0.375580 -0.031129 4.957651 7 C 0.000336 -0.046119 -0.025954 -0.031040 0.376110 0.002359 8 C -0.000014 0.691493 -0.046120 -0.012662 -0.033537 0.000490 9 C 0.706335 -0.000014 0.000336 -0.008463 -0.033684 -0.039554 10 C -0.039556 0.000490 0.002359 -0.031125 0.375586 -0.031278 11 C -0.001955 -0.005420 -0.030958 0.176035 0.176038 -0.028558 12 Cl -0.001721 0.000098 0.002103 -0.044427 -0.044425 -0.004235 13 H 0.369659 0.000002 -0.000106 0.004259 0.000096 -0.051161 14 H 0.000001 0.371010 -0.047788 0.003885 0.000050 -0.000125 15 H 0.000151 -0.035262 0.369768 -0.033873 -0.003299 -0.009547 16 H -0.000025 -0.032698 0.366379 -0.035059 0.005311 -0.000766 17 H -0.033908 0.000309 -0.007781 -0.042289 -0.000398 0.372461 18 H -0.033712 -0.000122 -0.000503 -0.029271 0.003927 0.364173 19 H 0.000021 -0.004162 0.001553 -0.003298 -0.033875 0.000135 20 H -0.000009 0.002808 0.000292 0.005311 -0.035058 -0.000116 21 H 0.000000 -0.038207 0.006119 0.000050 0.003885 0.000003 22 H -0.036716 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000325 -0.000007 0.000044 -0.000399 -0.042286 0.000878 24 H -0.000355 -0.000010 -0.000145 0.003927 -0.029275 0.000617 25 H -0.000137 0.007270 -0.008234 -0.030059 -0.030060 0.001576 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706335 -0.039556 -0.001955 -0.001721 2 C -0.046119 0.691493 -0.000014 0.000490 -0.005420 0.000098 3 C -0.025954 -0.046120 0.000336 0.002359 -0.030958 0.002103 4 C -0.031040 -0.012662 -0.008463 -0.031125 0.176035 -0.044427 5 C 0.376110 -0.033537 -0.033684 0.375586 0.176038 -0.044425 6 C 0.002359 0.000490 -0.039554 -0.031278 -0.028558 -0.004235 7 C 4.944742 0.372693 0.002618 -0.031513 -0.030954 0.002103 8 C 0.372693 4.844469 -0.000113 0.003587 -0.005422 0.000098 9 C 0.002618 -0.000113 4.807914 0.368307 -0.001953 -0.001720 10 C -0.031513 0.003587 0.368307 4.957637 -0.028562 -0.004233 11 C -0.030954 -0.005422 -0.001953 -0.028562 5.404579 0.237610 12 Cl 0.002103 0.000098 -0.001720 -0.004233 0.237610 16.953230 13 H 0.000000 0.000000 -0.036716 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038207 0.000000 0.000003 0.000165 0.000004 15 H 0.001553 -0.004164 0.000021 0.000135 0.006365 -0.000118 16 H 0.000292 0.002809 -0.000009 -0.000116 -0.009413 0.000344 17 H 0.000044 -0.000007 -0.000324 0.000878 0.005744 0.000152 18 H -0.000145 -0.000010 -0.000356 0.000618 -0.013605 0.006550 19 H 0.369769 -0.035261 0.000151 -0.009547 0.006365 -0.000118 20 H 0.366378 -0.032699 -0.000025 -0.000765 -0.009415 0.000344 21 H -0.047789 0.371010 0.000001 -0.000125 0.000165 0.000004 22 H -0.000106 0.000002 0.369659 -0.051161 -0.000041 0.000061 23 H -0.007781 0.000309 -0.033909 0.372459 0.005744 0.000152 24 H -0.000504 -0.000122 -0.033711 0.364175 -0.013603 0.006548 25 H -0.008235 0.007271 -0.000137 0.001576 0.389078 -0.046162 13 14 15 16 17 18 1 C 0.369659 0.000001 0.000151 -0.000025 -0.033908 -0.033712 2 C 0.000002 0.371010 -0.035262 -0.032698 0.000309 -0.000122 3 C -0.000106 -0.047788 0.369768 0.366379 -0.007781 -0.000503 4 C 0.004259 0.003885 -0.033873 -0.035059 -0.042289 -0.029271 5 C 0.000096 0.000050 -0.003299 0.005311 -0.000398 0.003927 6 C -0.051161 -0.000125 -0.009547 -0.000766 0.372461 0.364173 7 C 0.000000 0.006119 0.001553 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038207 -0.004164 0.002809 -0.000007 -0.000010 9 C -0.036716 0.000000 0.000021 -0.000009 -0.000324 -0.000356 10 C 0.006549 0.000003 0.000135 -0.000116 0.000878 0.000618 11 C -0.000041 0.000165 0.006365 -0.009413 0.005744 -0.013605 12 Cl 0.000061 0.000004 -0.000118 0.000344 0.000152 0.006550 13 H 0.642883 0.000000 -0.000016 0.000004 -0.001260 -0.001272 14 H 0.000000 0.635666 0.001517 -0.004317 -0.000006 0.000004 15 H -0.000016 0.001517 0.626798 -0.042124 0.007770 -0.000261 16 H 0.000004 -0.004317 -0.042124 0.639014 -0.000555 0.001923 17 H -0.001260 -0.000006 0.007770 -0.000555 0.636203 -0.041539 18 H -0.001272 0.000004 -0.000261 0.001923 -0.041539 0.621356 19 H 0.000000 -0.000166 0.000208 -0.000046 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010179 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010687 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 0.001140 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036716 -0.000325 -0.000355 2 C -0.004162 0.002808 -0.038207 0.000000 -0.000007 -0.000010 3 C 0.001553 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003298 0.005311 0.000050 0.000096 -0.000399 0.003927 5 C -0.033875 -0.035058 0.003885 0.004259 -0.042286 -0.029275 6 C 0.000135 -0.000116 0.000003 0.006549 0.000878 0.000617 7 C 0.369769 0.366378 -0.047789 -0.000106 -0.007781 -0.000504 8 C -0.035261 -0.032699 0.371010 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369659 -0.033909 -0.033711 10 C -0.009547 -0.000765 -0.000125 -0.051161 0.372459 0.364175 11 C 0.006365 -0.009415 0.000165 -0.000041 0.005744 -0.013603 12 Cl -0.000118 0.000344 0.000004 0.000061 0.000152 0.006548 13 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010179 0.000000 0.000000 0.000000 15 H 0.000208 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000046 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 0.626799 -0.042123 0.001516 -0.000016 0.007771 -0.000261 20 H -0.042123 0.639015 -0.004316 0.000004 -0.000555 0.001923 21 H 0.001516 -0.004316 0.635667 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642883 -0.001259 -0.001273 23 H 0.007771 -0.000555 -0.000006 -0.001259 0.636202 -0.041541 24 H -0.000261 0.001923 0.000004 -0.001273 -0.041541 0.621363 25 H 0.000298 0.001141 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007270 3 C -0.008234 4 C -0.030059 5 C -0.030060 6 C 0.001576 7 C -0.008235 8 C 0.007271 9 C -0.000137 10 C 0.001576 11 C 0.389078 12 Cl -0.046162 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001140 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 0.563461 Mulliken atomic charges: 1 1 C -0.064653 2 C -0.085897 3 C -0.214975 4 C 0.052516 5 C 0.052515 6 C -0.226387 7 C -0.214978 8 C -0.085893 9 C -0.064657 10 C -0.226379 11 C -0.227990 12 Cl -0.062303 13 H 0.078047 14 H 0.082717 15 H 0.114304 16 H 0.108016 17 H 0.104724 18 H 0.121904 19 H 0.114300 20 H 0.108018 21 H 0.082716 22 H 0.078047 23 H 0.104727 24 H 0.121898 25 H 0.149663 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013394 2 C -0.003180 3 C 0.007345 4 C 0.052516 5 C 0.052515 6 C 0.000240 7 C 0.007340 8 C -0.003176 9 C 0.013390 10 C 0.000246 11 C -0.078327 12 Cl -0.062303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6367 Y= -1.4847 Z= 0.0000 Tot= 2.2098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3719 YY= -81.7692 ZZ= -73.6254 XY= -3.7642 XZ= 0.0003 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2170 YY= -4.1804 ZZ= 3.9634 XY= -3.7642 XZ= 0.0003 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5652 YYY= 4.7496 ZZZ= 0.0003 XYY= -0.0086 XXY= 0.0373 XXZ= 0.0002 XZZ= 0.2480 YZZ= -1.5030 YYZ= -0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1468 YYYY= -685.2230 ZZZZ= -633.7828 XXXY= -13.9273 XXXZ= 0.0010 YYYX= 10.4071 YYYZ= 0.0017 ZZZX= -0.0004 ZZZY= -0.0008 XXYY= -353.5604 XXZZ= -328.6881 YYZZ= -212.2976 XXYZ= 0.0012 YYXZ= -0.0004 ZZXY= -1.7729 N-N= 8.087084293410D+02 E-N=-3.698866998287D+03 KE= 8.815269584186D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\15-O ct-2009\0\\# b3lyp/6-31G(d,p) opt freq\\[optimising and frequencies]\\ 0,1\C,-0.9933103416,1.9140659122,1.5470631389\C,-0.408666505,-2.120946 6217,-1.3817597406\C,-1.3691161622,-1.100499142,-0.832058781\C,-0.7144 792031,0.1904860269,-0.3343905025\C,0.7866589206,0.1819485303,-0.02199 68335\C,-1.6488261446,1.0761274737,0.4861296566\C,1.5713597399,-1.1172 190909,-0.220248571\C,0.8987875047,-2.1283832527,-1.1097069299\C,0.310 6198413,1.9066330912,1.8184179574\C,1.3257352602,1.0591283333,1.105184 3703\C,0.2698495545,0.8289483122,-1.2839138821\Cl,0.3373822957,2.59510 2329,-1.5602422043\H,-1.6556943419,2.5625263468,2.1171322027\H,-0.8295 169585,-2.8982617026,-2.0161845406\H,-1.9246129318,-1.5553057271,0.002 4519851\H,-2.1295683563,-0.8539829941,-1.5874182128\H,-2.3986447288,0. 4320799525,0.9674665044\H,-2.2188359822,1.7279369197,-0.1926426406\H,1 .7430093437,-1.5761768661,0.7655139014\H,2.572589124,-0.8806910149,-0. 6091243277\H,1.5292627181,-2.9116827505,-1.5253674326\H,0.6976482024,2 .5491102452,2.6068745951\H,1.814108338,0.4079674578,1.8442344309\H,2.1 263656104,1.7030686555,0.7116988696\H,0.4619952026,0.3185195764,-2.221 1130133\\Version=EM64L-G09RevA.02\State=1-A\HF=-887.1533742\RMSD=5.812 e-09\RMSF=9.183e-06\Dipole=-0.0720406,-0.8034238,0.3242787\Quadrupole= 2.7775118,-1.9920141,-0.7854977,-0.6787606,0.7944261,3.1264371\PG=C01 [X(C11H13Cl1)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 46 minutes 59.3 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:48:49 2009. 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; ---------------------------- [optimising and frequencies] ---------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.9933103416,1.9140659122,1.5470631389 C,0,-0.408666505,-2.1209466217,-1.3817597406 C,0,-1.3691161622,-1.100499142,-0.832058781 C,0,-0.7144792031,0.1904860269,-0.3343905025 C,0,0.7866589206,0.1819485303,-0.0219968335 C,0,-1.6488261446,1.0761274737,0.4861296566 C,0,1.5713597399,-1.1172190909,-0.220248571 C,0,0.8987875047,-2.1283832527,-1.1097069299 C,0,0.3106198413,1.9066330912,1.8184179574 C,0,1.3257352602,1.0591283333,1.1051843703 C,0,0.2698495545,0.8289483122,-1.2839138821 Cl,0,0.3373822957,2.595102329,-1.5602422043 H,0,-1.6556943419,2.5625263468,2.1171322027 H,0,-0.8295169585,-2.8982617026,-2.0161845406 H,0,-1.9246129318,-1.5553057271,0.0024519851 H,0,-2.1295683563,-0.8539829941,-1.5874182128 H,0,-2.3986447288,0.4320799525,0.9674665044 H,0,-2.2188359822,1.7279369197,-0.1926426406 H,0,1.7430093437,-1.5761768661,0.7655139014 H,0,2.572589124,-0.8806910149,-0.6091243277 H,0,1.5292627181,-2.9116827505,-1.5253674326 H,0,0.6976482024,2.5491102452,2.6068745951 H,0,1.814108338,0.4079674578,1.8442344309 H,0,2.1263656104,1.7030686555,0.7116988696 H,0,0.4619952026,0.3185195764,-2.2211130133 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) 1.5306 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) 1.7889 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 124.6029 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 115.8918 calculate D2E/DX2 analytically ! ! A3 A(9,1,13) 119.5053 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 123.6445 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 116.772 calculate D2E/DX2 analytically ! ! A6 A(8,2,14) 119.5699 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.6837 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 108.5857 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 110.0173 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 108.5299 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 109.2671 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.3277 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.7022 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.7213 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 115.5406 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 119.5321 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 119.463 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 118.7007 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 119.5336 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7217 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 115.5363 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 119.4665 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 115.8513 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.3679 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 109.3458 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 108.233 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 109.2192 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.2965 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 114.6845 calculate D2E/DX2 analytically ! ! A30 A(5,7,19) 108.5313 calculate D2E/DX2 analytically ! ! A31 A(5,7,20) 109.2662 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.586 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 110.0161 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.3273 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 123.6456 calculate D2E/DX2 analytically ! ! A36 A(2,8,21) 119.5699 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 116.7708 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 124.6026 calculate D2E/DX2 analytically ! ! A39 A(1,9,22) 119.5054 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 115.892 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 115.851 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.2326 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2198 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.3671 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 109.3469 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.2963 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.644 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3981 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6446 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3973 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9378 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -1.334 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,17) 120.4836 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,18) -125.2371 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,4) 178.6573 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,17) -59.5251 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,18) 54.7542 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) -0.0025 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,22) 179.991 calculate D2E/DX2 analytically ! ! D9 D(13,1,9,10) -179.9935 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 19.8188 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -101.7518 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,16) 143.4567 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -161.5352 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) 76.8942 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) -37.8973 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) -0.0016 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,21) 178.6097 calculate D2E/DX2 analytically ! ! D19 D(14,2,8,7) -178.6117 calculate D2E/DX2 analytically ! ! D20 D(14,2,8,21) -0.0005 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -18.7729 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -167.4678 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 48.8824 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,5) 102.8281 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) -45.8668 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,11) 170.4834 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) -142.8102 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,6) 68.4949 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -75.1549 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0047 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8536 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8619 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0036 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 149.6735 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,17) 27.7841 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,18) -86.3576 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 1.2613 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,17) -120.6281 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,18) 125.2302 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -68.2229 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,17) 169.8877 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,18) 55.746 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) 138.1626 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,25) -1.8468 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -3.2839 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,25) -143.2934 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 18.7653 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,19) -102.8377 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,20) 142.801 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 167.4616 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,19) 45.8587 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,20) -68.5027 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -48.8878 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,19) -170.4907 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,20) 75.1479 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -1.2676 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) 120.6202 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,24) -125.2382 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -149.6802 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,23) -27.7925 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,24) 86.3491 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 68.2185 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,23) -169.8938 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,24) -55.7522 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -138.1633 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,25) 1.8458 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 3.2827 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,25) 143.2918 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -19.8145 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,21) 161.5384 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,2) 101.7586 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -76.8885 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,2) -143.4509 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 37.902 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 1.3392 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,23) -120.477 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,24) 125.2438 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -178.6545 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 59.5293 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -54.75 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 -0.993310 1.914066 1.547063 2 6 0 -0.408667 -2.120947 -1.381760 3 6 0 -1.369116 -1.100499 -0.832059 4 6 0 -0.714479 0.190486 -0.334391 5 6 0 0.786659 0.181949 -0.021997 6 6 0 -1.648826 1.076127 0.486130 7 6 0 1.571360 -1.117219 -0.220249 8 6 0 0.898788 -2.128383 -1.109707 9 6 0 0.310620 1.906633 1.818418 10 6 0 1.325735 1.059128 1.105184 11 6 0 0.269850 0.828948 -1.283914 12 17 0 0.337382 2.595102 -1.560242 13 1 0 -1.655694 2.562526 2.117132 14 1 0 -0.829517 -2.898262 -2.016185 15 1 0 -1.924613 -1.555306 0.002452 16 1 0 -2.129568 -0.853983 -1.587418 17 1 0 -2.398645 0.432080 0.967467 18 1 0 -2.218836 1.727937 -0.192643 19 1 0 1.743009 -1.576177 0.765514 20 1 0 2.572589 -0.880691 -0.609124 21 1 0 1.529263 -2.911683 -1.525367 22 1 0 0.697648 2.549110 2.606875 23 1 0 1.814108 0.407967 1.844234 24 1 0 2.126366 1.703069 0.711699 25 1 0 0.461995 0.318520 -2.221113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020074 0.000000 3 C 3.858634 1.505307 0.000000 4 C 2.566777 2.556017 1.530642 0.000000 5 C 2.937766 2.929349 2.635951 1.533323 0.000000 6 C 1.502472 3.904906 2.559993 1.526636 2.643735 7 C 4.346218 2.505410 3.003496 2.635940 1.530652 8 C 5.194214 1.335479 2.505398 2.929317 2.556036 9 C 1.331887 5.194219 4.346192 2.937784 2.566764 10 C 2.510806 4.393850 3.959688 2.643746 1.526625 11 C 3.284431 3.028504 2.571604 1.509348 1.509349 12 Cl 3.448173 4.778029 4.135197 2.896775 2.896784 13 H 1.088224 5.977645 4.711434 3.538704 4.025930 14 H 5.990164 1.088039 2.219295 3.518811 4.009552 15 H 3.910203 2.129339 1.100833 2.150738 3.220193 16 H 4.333376 2.146857 1.099830 2.159507 3.468152 17 H 2.123012 3.999603 2.578181 2.142338 3.344811 18 H 2.136149 4.416403 3.021742 2.155676 3.384110 19 H 4.503339 3.088247 3.530415 3.220270 2.150764 20 H 5.017514 3.320103 3.954119 3.468100 2.159506 21 H 6.252284 2.097965 3.487358 4.009521 3.518826 22 H 2.094236 6.240398 5.423783 4.025947 3.538692 23 H 3.199725 4.662958 4.423905 3.344766 2.142325 24 H 3.236469 5.043020 4.739364 3.384170 2.155674 25 H 4.343136 2.722786 2.701121 2.227152 2.227144 6 7 8 9 10 6 C 0.000000 7 C 3.959714 0.000000 8 C 4.393850 1.505305 0.000000 9 C 2.510809 3.858667 5.020081 0.000000 10 C 3.038344 2.559998 3.904902 1.502473 0.000000 11 C 2.622111 2.571552 3.028485 3.284437 2.622149 12 Cl 3.231091 4.135168 4.778020 3.448195 3.231185 13 H 2.206717 5.423814 6.240393 2.094234 3.489007 14 H 4.767454 3.487364 2.097963 6.252288 5.481696 15 H 2.689692 3.530346 3.088188 4.503223 4.314632 16 H 2.873333 3.954152 3.320127 5.017493 4.780086 17 H 1.099414 4.424017 4.663012 3.199772 3.779307 18 H 1.100227 4.739331 5.042994 3.236425 3.833490 19 H 4.314779 1.100833 2.129342 3.910283 2.689670 20 H 4.780070 1.099832 2.146842 4.333433 2.873395 21 H 5.481697 2.219281 1.088040 5.990172 4.767449 22 H 3.489008 4.711472 5.977657 1.088224 2.206720 23 H 3.779259 2.578219 3.999582 2.123003 1.099415 24 H 3.833537 3.021685 4.416389 2.136164 1.100227 25 H 3.515494 2.701017 2.722746 4.343136 3.515509 11 12 13 14 15 11 C 0.000000 12 Cl 1.788915 0.000000 13 H 4.275526 4.182882 0.000000 14 H 3.954355 5.634411 6.898339 0.000000 15 H 3.486412 4.978406 4.636888 2.660387 0.000000 16 H 2.946452 4.240610 5.061698 2.460295 1.749728 17 H 3.513841 4.307415 2.532293 4.738725 2.259571 18 H 2.862273 3.025980 2.519668 5.163064 3.302168 19 H 3.486399 4.978403 5.523307 4.012935 3.746218 20 H 2.946323 4.240509 6.096442 4.198182 4.588459 21 H 3.954332 5.634401 7.306074 2.409341 4.012885 22 H 4.275535 4.182914 2.403799 7.306078 5.523179 23 H 3.513869 4.307521 4.093425 5.729113 4.607021 24 H 2.862378 3.026203 4.125274 6.111533 5.246948 25 H 1.084343 2.373838 5.323584 3.472417 3.761829 16 17 18 19 20 16 H 0.000000 17 H 2.872942 0.000000 18 H 2.935929 1.748551 0.000000 19 H 4.588541 4.607296 5.247042 0.000000 20 H 4.802922 5.377934 5.471394 1.749724 0.000000 21 H 4.198217 5.729173 6.111503 2.660338 2.460276 22 H 6.096416 4.093471 4.125228 4.636958 5.061777 23 H 5.377857 4.303091 4.706998 2.259540 2.873135 24 H 5.471510 4.707074 4.438381 3.302016 2.935899 25 H 2.914195 4.285230 3.645272 3.761757 2.913970 21 22 23 24 25 21 H 0.000000 22 H 6.898352 0.000000 23 H 4.738716 2.532310 0.000000 24 H 5.163035 2.519665 1.748550 0.000000 25 H 3.472366 5.323583 4.285238 3.645338 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 2.011860 -1.407586 0.666005 2 6 0 -2.795067 0.039683 0.667760 3 6 0 -1.591024 -0.307681 1.501765 4 6 0 -0.252531 -0.203118 0.766666 5 6 0 -0.252522 -0.203207 -0.766656 6 6 0 0.912862 -0.840425 1.519207 7 6 0 -1.591041 -0.307748 -1.501731 8 6 0 -2.795071 0.039637 -0.667719 9 6 0 2.011852 -1.407670 -0.665882 10 6 0 0.912815 -0.840662 -1.519137 11 6 0 -0.029502 1.077706 -0.000067 12 17 0 1.536712 1.942108 -0.000091 13 1 0 2.853574 -1.841725 1.201983 14 1 0 -3.710400 0.279907 1.204685 15 1 0 -1.706699 -1.337515 1.873109 16 1 0 -1.561270 0.324176 2.401486 17 1 0 0.514241 -1.646521 2.151680 18 1 0 1.337346 -0.105295 2.219132 19 1 0 -1.706749 -1.337565 -1.873109 20 1 0 -1.561290 0.324135 -2.401436 21 1 0 -3.710409 0.279815 -1.204656 22 1 0 2.853559 -1.841877 -1.201816 23 1 0 0.514148 -1.646892 -2.151411 24 1 0 1.337256 -0.105685 -2.219249 25 1 0 -0.833199 1.805628 -0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011116 0.7234134 0.6812423 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 808.7084293410 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -887.153374197 A.U. after 1 cycles Convg = 0.4271D-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. 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 7.78D-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 6.79D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.32D-16 2.67D-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 -- -101.52778 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19046 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44387 -7.20779 -7.19812 Alpha occ. eigenvalues -- -7.19796 -0.90527 -0.82233 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67300 -0.64637 -0.58757 Alpha occ. eigenvalues -- -0.56372 -0.51138 -0.50359 -0.47535 -0.47337 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42937 -0.39882 Alpha occ. eigenvalues -- -0.39555 -0.38222 -0.37854 -0.37296 -0.36162 Alpha occ. eigenvalues -- -0.35709 -0.33330 -0.30264 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25696 -0.24269 -0.23451 Alpha virt. eigenvalues -- 0.01682 0.03642 0.03795 0.08665 0.10190 Alpha virt. eigenvalues -- 0.11266 0.12246 0.12550 0.13617 0.15335 Alpha virt. eigenvalues -- 0.15903 0.16169 0.17234 0.18789 0.19251 Alpha virt. eigenvalues -- 0.19853 0.20434 0.21363 0.21826 0.23839 Alpha virt. eigenvalues -- 0.25655 0.26771 0.27140 0.27908 0.29760 Alpha virt. eigenvalues -- 0.34159 0.39841 0.41072 0.43262 0.45324 Alpha virt. eigenvalues -- 0.46044 0.49321 0.49347 0.50532 0.50573 Alpha virt. eigenvalues -- 0.51487 0.53490 0.55265 0.56840 0.57690 Alpha virt. eigenvalues -- 0.58198 0.59817 0.59979 0.61211 0.63064 Alpha virt. eigenvalues -- 0.64581 0.64728 0.66592 0.67006 0.67402 Alpha virt. eigenvalues -- 0.68871 0.70047 0.70413 0.70679 0.74759 Alpha virt. eigenvalues -- 0.78024 0.79656 0.80312 0.81154 0.83910 Alpha virt. eigenvalues -- 0.84673 0.85323 0.85546 0.86202 0.88152 Alpha virt. eigenvalues -- 0.88179 0.88848 0.90234 0.90515 0.91529 Alpha virt. eigenvalues -- 0.92074 0.93191 0.93565 0.93857 0.94130 Alpha virt. eigenvalues -- 0.96782 0.97854 0.99964 1.02300 1.07056 Alpha virt. eigenvalues -- 1.07969 1.09624 1.11008 1.11421 1.13614 Alpha virt. eigenvalues -- 1.18350 1.19837 1.23395 1.30890 1.31430 Alpha virt. eigenvalues -- 1.34171 1.37700 1.40361 1.43063 1.45351 Alpha virt. eigenvalues -- 1.49713 1.51047 1.57715 1.64696 1.64861 Alpha virt. eigenvalues -- 1.69337 1.72650 1.73179 1.75418 1.75441 Alpha virt. eigenvalues -- 1.77151 1.79611 1.81669 1.83976 1.84083 Alpha virt. eigenvalues -- 1.85659 1.86926 1.87142 1.88996 1.89038 Alpha virt. eigenvalues -- 1.90697 1.91760 1.97845 1.98638 1.99721 Alpha virt. eigenvalues -- 2.01189 2.03954 2.04061 2.10667 2.11344 Alpha virt. eigenvalues -- 2.13940 2.15778 2.15960 2.18629 2.19044 Alpha virt. eigenvalues -- 2.20601 2.22506 2.22960 2.24489 2.26758 Alpha virt. eigenvalues -- 2.28985 2.33583 2.34334 2.35822 2.39697 Alpha virt. eigenvalues -- 2.39838 2.41443 2.43306 2.44409 2.45603 Alpha virt. eigenvalues -- 2.45714 2.47384 2.49249 2.52775 2.54165 Alpha virt. eigenvalues -- 2.55300 2.56620 2.56772 2.59302 2.63022 Alpha virt. eigenvalues -- 2.63670 2.64227 2.66546 2.68656 2.69576 Alpha virt. eigenvalues -- 2.73603 2.77577 2.78282 2.79437 2.80318 Alpha virt. eigenvalues -- 2.82252 2.83864 2.84758 2.90476 2.90520 Alpha virt. eigenvalues -- 2.92799 2.97845 2.98383 3.10491 3.16642 Alpha virt. eigenvalues -- 3.20872 3.26780 3.28380 3.29233 3.30323 Alpha virt. eigenvalues -- 3.32606 3.34196 3.39246 3.42967 3.44746 Alpha virt. eigenvalues -- 3.47128 3.48225 3.61043 3.62409 4.11580 Alpha virt. eigenvalues -- 4.20986 4.26723 4.33448 4.35424 4.40312 Alpha virt. eigenvalues -- 4.50381 4.50676 4.56436 4.70021 4.71044 Alpha virt. eigenvalues -- 4.90132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807911 -0.000113 0.002617 -0.033682 -0.008460 0.368307 2 C -0.000113 4.844475 0.372691 -0.033539 -0.012665 0.003587 3 C 0.002617 0.372691 4.944728 0.376119 -0.031036 -0.031512 4 C -0.033682 -0.033539 0.376119 5.028094 0.343314 0.375580 5 C -0.008460 -0.012665 -0.031036 0.343314 5.028096 -0.031129 6 C 0.368307 0.003587 -0.031512 0.375580 -0.031129 4.957650 7 C 0.000336 -0.046119 -0.025954 -0.031040 0.376110 0.002359 8 C -0.000014 0.691493 -0.046120 -0.012662 -0.033537 0.000490 9 C 0.706335 -0.000014 0.000336 -0.008463 -0.033684 -0.039554 10 C -0.039556 0.000490 0.002359 -0.031125 0.375586 -0.031278 11 C -0.001955 -0.005420 -0.030958 0.176035 0.176038 -0.028558 12 Cl -0.001721 0.000098 0.002103 -0.044427 -0.044425 -0.004235 13 H 0.369659 0.000002 -0.000106 0.004259 0.000096 -0.051161 14 H 0.000001 0.371010 -0.047788 0.003885 0.000050 -0.000125 15 H 0.000151 -0.035262 0.369768 -0.033873 -0.003299 -0.009547 16 H -0.000025 -0.032698 0.366379 -0.035059 0.005311 -0.000766 17 H -0.033908 0.000309 -0.007781 -0.042289 -0.000398 0.372461 18 H -0.033712 -0.000122 -0.000503 -0.029271 0.003927 0.364173 19 H 0.000021 -0.004162 0.001553 -0.003298 -0.033875 0.000135 20 H -0.000009 0.002808 0.000292 0.005311 -0.035058 -0.000116 21 H 0.000000 -0.038207 0.006119 0.000050 0.003885 0.000003 22 H -0.036716 0.000000 0.000000 0.000096 0.004259 0.006549 23 H -0.000325 -0.000007 0.000044 -0.000399 -0.042286 0.000878 24 H -0.000355 -0.000010 -0.000145 0.003927 -0.029275 0.000617 25 H -0.000137 0.007270 -0.008234 -0.030059 -0.030060 0.001576 7 8 9 10 11 12 1 C 0.000336 -0.000014 0.706335 -0.039556 -0.001955 -0.001721 2 C -0.046119 0.691493 -0.000014 0.000490 -0.005420 0.000098 3 C -0.025954 -0.046120 0.000336 0.002359 -0.030958 0.002103 4 C -0.031040 -0.012662 -0.008463 -0.031125 0.176035 -0.044427 5 C 0.376110 -0.033537 -0.033684 0.375586 0.176038 -0.044425 6 C 0.002359 0.000490 -0.039554 -0.031278 -0.028558 -0.004235 7 C 4.944742 0.372693 0.002618 -0.031513 -0.030954 0.002103 8 C 0.372693 4.844469 -0.000113 0.003587 -0.005422 0.000098 9 C 0.002618 -0.000113 4.807917 0.368307 -0.001953 -0.001720 10 C -0.031513 0.003587 0.368307 4.957637 -0.028562 -0.004233 11 C -0.030954 -0.005422 -0.001953 -0.028562 5.404579 0.237610 12 Cl 0.002103 0.000098 -0.001720 -0.004233 0.237610 16.953230 13 H 0.000000 0.000000 -0.036716 0.006549 -0.000041 0.000061 14 H 0.006119 -0.038207 0.000000 0.000003 0.000165 0.000004 15 H 0.001553 -0.004164 0.000021 0.000135 0.006365 -0.000118 16 H 0.000292 0.002809 -0.000009 -0.000116 -0.009413 0.000344 17 H 0.000044 -0.000007 -0.000324 0.000878 0.005744 0.000152 18 H -0.000145 -0.000010 -0.000356 0.000618 -0.013605 0.006550 19 H 0.369769 -0.035261 0.000151 -0.009547 0.006365 -0.000118 20 H 0.366378 -0.032699 -0.000025 -0.000765 -0.009415 0.000344 21 H -0.047789 0.371010 0.000001 -0.000125 0.000165 0.000004 22 H -0.000106 0.000002 0.369659 -0.051161 -0.000041 0.000061 23 H -0.007781 0.000309 -0.033909 0.372459 0.005744 0.000152 24 H -0.000504 -0.000122 -0.033711 0.364175 -0.013603 0.006548 25 H -0.008235 0.007271 -0.000137 0.001576 0.389078 -0.046162 13 14 15 16 17 18 1 C 0.369659 0.000001 0.000151 -0.000025 -0.033908 -0.033712 2 C 0.000002 0.371010 -0.035262 -0.032698 0.000309 -0.000122 3 C -0.000106 -0.047788 0.369768 0.366379 -0.007781 -0.000503 4 C 0.004259 0.003885 -0.033873 -0.035059 -0.042289 -0.029271 5 C 0.000096 0.000050 -0.003299 0.005311 -0.000398 0.003927 6 C -0.051161 -0.000125 -0.009547 -0.000766 0.372461 0.364173 7 C 0.000000 0.006119 0.001553 0.000292 0.000044 -0.000145 8 C 0.000000 -0.038207 -0.004164 0.002809 -0.000007 -0.000010 9 C -0.036716 0.000000 0.000021 -0.000009 -0.000324 -0.000356 10 C 0.006549 0.000003 0.000135 -0.000116 0.000878 0.000618 11 C -0.000041 0.000165 0.006365 -0.009413 0.005744 -0.013605 12 Cl 0.000061 0.000004 -0.000118 0.000344 0.000152 0.006550 13 H 0.642884 0.000000 -0.000016 0.000004 -0.001260 -0.001272 14 H 0.000000 0.635666 0.001517 -0.004317 -0.000006 0.000004 15 H -0.000016 0.001517 0.626798 -0.042124 0.007770 -0.000261 16 H 0.000004 -0.004317 -0.042124 0.639014 -0.000555 0.001923 17 H -0.001260 -0.000006 0.007770 -0.000555 0.636203 -0.041539 18 H -0.001272 0.000004 -0.000261 0.001923 -0.041539 0.621356 19 H 0.000000 -0.000166 0.000208 -0.000046 -0.000014 0.000000 20 H 0.000000 -0.000153 -0.000047 0.000042 -0.000001 0.000005 21 H 0.000000 -0.010179 -0.000166 -0.000153 0.000000 0.000000 22 H -0.010687 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 0.001140 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 -0.036716 -0.000325 -0.000355 2 C -0.004162 0.002808 -0.038207 0.000000 -0.000007 -0.000010 3 C 0.001553 0.000292 0.006119 0.000000 0.000044 -0.000145 4 C -0.003298 0.005311 0.000050 0.000096 -0.000399 0.003927 5 C -0.033875 -0.035058 0.003885 0.004259 -0.042286 -0.029275 6 C 0.000135 -0.000116 0.000003 0.006549 0.000878 0.000617 7 C 0.369769 0.366378 -0.047789 -0.000106 -0.007781 -0.000504 8 C -0.035261 -0.032699 0.371010 0.000002 0.000309 -0.000122 9 C 0.000151 -0.000025 0.000001 0.369659 -0.033909 -0.033711 10 C -0.009547 -0.000765 -0.000125 -0.051161 0.372459 0.364175 11 C 0.006365 -0.009415 0.000165 -0.000041 0.005744 -0.013603 12 Cl -0.000118 0.000344 0.000004 0.000061 0.000152 0.006548 13 H 0.000000 0.000000 0.000000 -0.010687 -0.000163 -0.000144 14 H -0.000166 -0.000153 -0.010179 0.000000 0.000000 0.000000 15 H 0.000208 -0.000047 -0.000166 0.000000 -0.000014 0.000000 16 H -0.000046 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 0.626799 -0.042123 0.001516 -0.000016 0.007771 -0.000261 20 H -0.042123 0.639015 -0.004316 0.000004 -0.000555 0.001923 21 H 0.001516 -0.004316 0.635667 0.000000 -0.000006 0.000004 22 H -0.000016 0.000004 0.000000 0.642883 -0.001259 -0.001273 23 H 0.007771 -0.000555 -0.000006 -0.001259 0.636202 -0.041541 24 H -0.000261 0.001923 0.000004 -0.001273 -0.041541 0.621362 25 H 0.000298 0.001141 -0.000201 0.000004 -0.000072 0.000393 25 1 C -0.000137 2 C 0.007270 3 C -0.008234 4 C -0.030059 5 C -0.030060 6 C 0.001576 7 C -0.008235 8 C 0.007271 9 C -0.000137 10 C 0.001576 11 C 0.389078 12 Cl -0.046162 13 H 0.000004 14 H -0.000201 15 H 0.000298 16 H 0.001140 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 0.563461 Mulliken atomic charges: 1 1 C -0.064651 2 C -0.085897 3 C -0.214975 4 C 0.052516 5 C 0.052515 6 C -0.226387 7 C -0.214978 8 C -0.085893 9 C -0.064659 10 C -0.226379 11 C -0.227990 12 Cl -0.062303 13 H 0.078047 14 H 0.082717 15 H 0.114304 16 H 0.108016 17 H 0.104724 18 H 0.121903 19 H 0.114300 20 H 0.108018 21 H 0.082717 22 H 0.078047 23 H 0.104727 24 H 0.121898 25 H 0.149663 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013396 2 C -0.003180 3 C 0.007345 4 C 0.052516 5 C 0.052515 6 C 0.000241 7 C 0.007340 8 C -0.003177 9 C 0.013389 10 C 0.000246 11 C -0.078327 12 Cl -0.062303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010993 2 C 0.000220 3 C 0.118918 4 C -0.012532 5 C -0.012543 6 C 0.108710 7 C 0.118916 8 C 0.000226 9 C 0.010988 10 C 0.108719 11 C 0.274140 12 Cl -0.334580 13 H -0.011529 14 H -0.010196 15 H -0.047331 16 H -0.049886 17 H -0.035543 18 H -0.036393 19 H -0.047328 20 H -0.049888 21 H -0.010199 22 H -0.011527 23 H -0.035547 24 H -0.036397 25 H -0.010409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000536 2 C -0.009976 3 C 0.021700 4 C -0.012532 5 C -0.012543 6 C 0.036774 7 C 0.021699 8 C -0.009973 9 C -0.000540 10 C 0.036775 11 C 0.263731 12 Cl -0.334580 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): = 2041.7779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6367 Y= -1.4847 Z= 0.0001 Tot= 2.2098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3719 YY= -81.7692 ZZ= -73.6254 XY= -3.7642 XZ= 0.0003 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2170 YY= -4.1804 ZZ= 3.9634 XY= -3.7642 XZ= 0.0003 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5652 YYY= 4.7496 ZZZ= 0.0004 XYY= -0.0086 XXY= 0.0373 XXZ= 0.0002 XZZ= 0.2480 YZZ= -1.5030 YYZ= -0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1468 YYYY= -685.2230 ZZZZ= -633.7827 XXXY= -13.9273 XXXZ= 0.0010 YYYX= 10.4071 YYYZ= 0.0017 ZZZX= -0.0004 ZZZY= -0.0008 XXYY= -353.5604 XXZZ= -328.6881 YYZZ= -212.2976 XXYZ= 0.0011 YYXZ= -0.0004 ZZXY= -1.7729 N-N= 8.087084293410D+02 E-N=-3.698867001734D+03 KE= 8.815269594513D+02 Exact polarizability: 121.929 -1.769 92.020 0.000 0.002 124.149 Approx polarizability: 160.027 3.668 138.597 0.001 0.003 209.647 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 --- -5.5589 -0.0021 -0.0020 -0.0009 7.5368 10.7002 Low frequencies --- 90.1226 125.6517 158.1560 Diagonal vibrational polarizability: 2.8011214 7.0575441 1.6952257 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 -- 90.1013 125.6443 158.1515 Red. masses -- 2.6013 2.6597 3.1802 Frc consts -- 0.0124 0.0247 0.0469 IR Inten -- 0.2027 0.3023 0.1991 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.19 0.00 0.03 -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 0.08 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 0.03 -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 -- 167.7402 173.8271 263.8748 Red. masses -- 3.3610 3.7397 3.3283 Frc consts -- 0.0557 0.0666 0.1365 IR Inten -- 0.0687 1.0339 2.9581 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 -- 318.5799 373.2418 395.7719 Red. masses -- 3.5859 2.1229 2.3908 Frc consts -- 0.2144 0.1742 0.2206 IR Inten -- 0.0950 0.0261 0.1270 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 0.01 0.00 0.00 0.11 10 11 12 A A A Frequencies -- 413.8123 442.9034 451.9850 Red. masses -- 3.8275 5.3985 3.7194 Frc consts -- 0.3862 0.6239 0.4477 IR Inten -- 0.5844 0.2126 0.2366 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 -0.10 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 -- 533.0058 548.8390 643.4950 Red. masses -- 3.1770 4.7129 2.7233 Frc consts -- 0.5318 0.8364 0.6644 IR Inten -- 0.1049 3.3582 1.3529 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 -- 671.5233 674.7988 689.4790 Red. masses -- 1.3211 4.6870 1.2329 Frc consts -- 0.3510 1.2575 0.3453 IR Inten -- 6.7972 2.6495 53.3565 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 -0.45 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 -0.45 -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 -- 770.9208 818.6308 872.5308 Red. masses -- 4.1487 3.1119 4.3724 Frc consts -- 1.4527 1.2287 1.9612 IR Inten -- 25.1147 0.0389 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 -- 901.5171 930.0601 944.9326 Red. masses -- 3.4240 3.4503 1.7729 Frc consts -- 1.6396 1.7584 0.9327 IR Inten -- 2.1546 7.2812 0.5226 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 -- 952.3564 958.4548 973.9784 Red. masses -- 2.3049 2.0457 2.2096 Frc consts -- 1.2317 1.1072 1.2350 IR Inten -- 2.4012 2.0076 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 -- 997.7844 1006.1726 1012.0501 Red. masses -- 1.1969 1.3457 2.0721 Frc consts -- 0.7021 0.8027 1.2504 IR Inten -- 0.7694 0.0507 6.2259 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 -0.04 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 -- 1039.9896 1042.7698 1057.8654 Red. masses -- 2.4289 1.8825 1.5681 Frc consts -- 1.5478 1.2060 1.0339 IR Inten -- 5.7234 4.5958 0.1407 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 0.02 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 -0.02 -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 -0.02 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 0.02 -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 -- 1124.9544 1170.6519 1206.7241 Red. masses -- 2.4394 3.7541 1.1342 Frc consts -- 1.8188 3.0312 0.9731 IR Inten -- 0.9711 3.5302 1.8889 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 0.00 -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 0.31 0.07 0.12 0.00 37 38 39 A A A Frequencies -- 1208.9876 1211.5025 1227.3578 Red. masses -- 1.6304 1.0520 1.1980 Frc consts -- 1.4041 0.9097 1.0633 IR Inten -- 0.8743 0.0910 2.2210 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 -- 1230.7586 1276.9090 1279.4614 Red. masses -- 1.0897 1.2165 1.2788 Frc consts -- 0.9725 1.1687 1.2335 IR Inten -- 1.7870 1.8024 7.4764 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 -0.20 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 -- 1310.3893 1361.4197 1371.5965 Red. masses -- 1.2005 2.0108 1.4775 Frc consts -- 1.2146 2.1958 1.6377 IR Inten -- 5.7062 10.0166 2.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -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 -0.01 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 -- 1373.0606 1402.1316 1419.2728 Red. masses -- 1.9579 1.9895 1.6772 Frc consts -- 2.1748 2.3045 1.9905 IR Inten -- 0.4403 0.0003 0.0338 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 0.25 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 0.29 -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 -- 1430.2401 1437.7096 1480.2990 Red. masses -- 1.6331 2.2394 1.1042 Frc consts -- 1.9682 2.7273 1.4256 IR Inten -- 0.0169 0.6232 1.1803 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 -0.41 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 -0.30 20 1 -0.08 -0.01 -0.04 0.24 -0.13 -0.06 -0.01 -0.27 -0.17 21 1 0.18 -0.04 -0.41 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 0.29 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 -- 1480.6475 1491.1939 1500.1538 Red. masses -- 1.0829 1.0790 1.1565 Frc consts -- 1.3987 1.4136 1.5335 IR Inten -- 2.1134 4.6591 0.7426 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 0.22 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 -0.34 -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 0.21 0.14 -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 -0.33 -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 -- 1737.1338 1757.3696 2999.7254 Red. masses -- 6.3987 6.5115 1.0620 Frc consts -- 11.3766 11.8484 5.6304 IR Inten -- 4.2069 3.9340 10.9175 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 0.55 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 -- 2999.9394 3009.6682 3009.6775 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6317 5.6601 5.6604 IR Inten -- 20.5975 95.3393 11.2398 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 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 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 -0.03 0.01 0.01 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 -0.02 0.01 0.00 -0.06 0.00 0.00 -0.03 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 0.00 -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 -0.01 -0.13 0.04 0.03 0.24 -0.08 16 1 -0.01 -0.21 -0.27 0.00 0.05 0.06 0.00 -0.08 -0.11 17 1 -0.07 -0.13 0.10 -0.12 -0.24 0.17 0.18 0.37 -0.27 18 1 0.05 0.10 0.08 0.15 0.26 0.23 -0.25 -0.44 -0.39 19 1 -0.06 -0.54 -0.18 0.02 0.23 0.08 0.02 0.15 0.05 20 1 0.01 0.20 -0.26 0.00 -0.08 0.10 0.00 -0.05 0.07 21 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 -0.01 -0.01 23 1 0.07 0.13 0.10 0.19 0.38 0.28 0.11 0.21 0.15 24 1 -0.05 -0.09 0.08 -0.25 -0.43 0.38 -0.15 -0.26 0.24 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 -- 3028.5773 3028.6924 3033.6462 Red. masses -- 1.0990 1.0986 1.1003 Frc consts -- 5.9391 5.9373 5.9661 IR Inten -- 22.9218 7.7358 62.1917 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 0.02 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 0.03 0.00 0.02 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 0.06 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 0.26 -0.10 0.03 0.28 -0.11 -0.02 -0.16 0.06 16 1 0.01 0.31 0.43 0.02 0.35 0.50 -0.01 -0.12 -0.18 17 1 -0.07 -0.14 0.11 -0.09 -0.18 0.14 -0.17 -0.33 0.26 18 1 -0.06 -0.10 -0.10 -0.07 -0.13 -0.13 -0.14 -0.24 -0.23 19 1 -0.03 -0.30 -0.12 0.02 0.24 0.09 -0.02 -0.19 -0.07 20 1 -0.02 -0.36 0.51 0.01 0.30 -0.43 -0.01 -0.14 0.21 21 1 -0.02 0.00 -0.01 0.01 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 0.08 0.16 0.13 -0.08 -0.16 -0.12 -0.20 -0.39 -0.31 24 1 0.07 0.12 -0.12 -0.06 -0.11 0.11 -0.17 -0.29 0.28 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 -- 3033.7077 3153.7630 3156.5726 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9693 6.3527 6.3667 IR Inten -- 1.8150 7.8139 6.7102 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 0.06 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 -0.17 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.13 -0.19 0.00 0.00 0.00 0.00 -0.01 -0.02 17 1 -0.19 -0.39 0.31 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.17 -0.30 -0.30 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.02 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.11 -0.16 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 0.16 0.33 0.26 0.01 0.01 0.01 0.00 0.00 0.00 24 1 0.15 0.26 -0.25 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 -- 3176.2238 3178.6976 3197.0966 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5316 6.5573 IR Inten -- 54.8006 35.0780 2.5803 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 -- 1502.559172494.757692649.19151 X 0.99854 -0.05399 0.00000 Y 0.05399 0.99854 0.00003 Z 0.00000 -0.00003 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): 1.20111 0.72341 0.68124 Zero-point vibrational energy 555741.4 (Joules/Mol) 132.82537 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.64 180.77 227.54 241.34 250.10 (Kelvin) 379.66 458.36 537.01 569.43 595.38 637.24 650.30 766.88 789.66 925.84 966.17 970.88 992.01 1109.18 1177.83 1255.38 1297.08 1338.15 1359.55 1370.23 1379.00 1401.34 1435.59 1447.66 1456.11 1496.31 1500.31 1522.03 1618.56 1684.30 1736.20 1739.46 1743.08 1765.89 1770.78 1837.18 1840.86 1885.36 1958.78 1973.42 1975.53 2017.35 2042.01 2057.79 2068.54 2129.82 2130.32 2145.49 2158.38 2499.34 2528.46 4315.93 4316.24 4330.24 4330.25 4357.44 4357.61 4364.73 4364.82 4537.56 4541.60 4569.87 4573.43 4599.90 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221953 Thermal correction to Enthalpy= 0.222897 Thermal correction to Gibbs Free Energy= 0.176036 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931421 Sum of electronic and thermal Enthalpies= -886.930477 Sum of electronic and thermal Free Energies= -886.977338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.586 98.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.675 Vibrational 137.500 35.624 26.481 Vibration 1 0.602 1.956 3.658 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.893 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.066 Vibration 9 0.763 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.803 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 0.106909D-80 -80.970986 -186.442585 Total V=0 0.245795D+17 16.390573 37.740689 Vib (Bot) 0.997842D-95 -95.000938 -218.747744 Vib (Bot) 1 0.228189D+01 0.358295 0.825006 Vib (Bot) 2 0.162430D+01 0.210667 0.485078 Vib (Bot) 3 0.127903D+01 0.106879 0.246099 Vib (Bot) 4 0.120230D+01 0.080012 0.184234 Vib (Bot) 5 0.115788D+01 0.063665 0.146595 Vib (Bot) 6 0.734664D+00 -0.133911 -0.308342 Vib (Bot) 7 0.590564D+00 -0.228733 -0.526677 Vib (Bot) 8 0.486695D+00 -0.312743 -0.720117 Vib (Bot) 9 0.451741D+00 -0.345111 -0.794647 Vib (Bot) 10 0.426320D+00 -0.370265 -0.852566 Vib (Bot) 11 0.389410D+00 -0.409593 -0.943122 Vib (Bot) 12 0.378797D+00 -0.421593 -0.970754 Vib (Bot) 13 0.299210D+00 -0.524023 -1.206608 Vib (Bot) 14 0.286254D+00 -0.543248 -1.250876 Vib (V=0) 0.229414D+03 2.360621 5.435530 Vib (V=0) 1 0.283603D+01 0.452711 1.042405 Vib (V=0) 2 0.219952D+01 0.342327 0.788238 Vib (V=0) 3 0.187328D+01 0.272603 0.627693 Vib (V=0) 4 0.180212D+01 0.255784 0.588964 Vib (V=0) 5 0.176123D+01 0.245816 0.566012 Vib (V=0) 6 0.138867D+01 0.142598 0.328345 Vib (V=0) 7 0.127380D+01 0.105101 0.242004 Vib (V=0) 8 0.119776D+01 0.078371 0.180455 Vib (V=0) 9 0.117385D+01 0.069611 0.160286 Vib (V=0) 10 0.115708D+01 0.063362 0.145896 Vib (V=0) 11 0.113375D+01 0.054518 0.125531 Vib (V=0) 12 0.112729D+01 0.052034 0.119813 Vib (V=0) 13 0.108269D+01 0.034504 0.079448 Vib (V=0) 14 0.107614D+01 0.031870 0.073384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112806D+07 6.052333 13.936012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006868 0.000013863 -0.000001325 2 6 -0.000007405 -0.000004240 0.000001858 3 6 0.000001532 -0.000009387 -0.000003571 4 6 0.000001153 0.000021777 0.000008802 5 6 -0.000004264 0.000010778 -0.000000928 6 6 -0.000010033 -0.000021090 -0.000025297 7 6 0.000001927 -0.000006967 -0.000001271 8 6 0.000007244 -0.000005493 0.000002846 9 6 -0.000005722 0.000012453 -0.000003611 10 6 0.000019106 -0.000018442 -0.000017797 11 6 -0.000000182 0.000026996 0.000002106 12 17 0.000001315 -0.000022129 -0.000005584 13 1 0.000002963 0.000007619 -0.000007978 14 1 -0.000004350 -0.000001664 0.000008948 15 1 0.000000367 0.000003595 0.000010359 16 1 -0.000000746 -0.000005175 0.000006836 17 1 0.000001684 0.000004855 0.000001574 18 1 0.000002927 0.000001645 0.000001802 19 1 -0.000005979 0.000003863 0.000009790 20 1 -0.000002272 -0.000005422 0.000007643 21 1 -0.000000174 -0.000001309 0.000008995 22 1 0.000000579 0.000007245 -0.000008007 23 1 -0.000001600 0.000005235 0.000000086 24 1 -0.000003967 0.000002293 0.000000041 25 1 -0.000000972 -0.000020899 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026996 RMS 0.000009186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017464 RMS 0.000003652 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. Eigenvalues --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01497 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02741 0.02775 0.03389 0.03681 0.04101 Eigenvalues --- 0.04103 0.04235 0.04405 0.04538 0.04563 Eigenvalues --- 0.04603 0.05005 0.06812 0.06880 0.07925 Eigenvalues --- 0.08098 0.08442 0.08484 0.09296 0.09449 Eigenvalues --- 0.09977 0.10350 0.11421 0.11552 0.12211 Eigenvalues --- 0.12336 0.12506 0.14212 0.15850 0.15865 Eigenvalues --- 0.17871 0.17991 0.19238 0.21050 0.22125 Eigenvalues --- 0.25244 0.25409 0.26741 0.26841 0.27276 Eigenvalues --- 0.29699 0.29958 0.30501 0.30908 0.31850 Eigenvalues --- 0.31860 0.32086 0.32127 0.33036 0.33271 Eigenvalues --- 0.33312 0.33609 0.35456 0.35485 0.35519 Eigenvalues --- 0.35530 0.36114 0.58352 0.596551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058332 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83926 0.00001 0.00000 0.00006 0.00006 2.83932 R2 2.51690 0.00000 0.00000 0.00000 0.00000 2.51690 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R4 2.84462 0.00000 0.00000 0.00001 0.00001 2.84463 R5 2.52369 0.00001 0.00000 0.00002 0.00002 2.52371 R6 2.05610 0.00000 0.00000 -0.00001 -0.00001 2.05609 R7 2.89249 0.00000 0.00000 0.00006 0.00006 2.89255 R8 2.08027 0.00000 0.00000 0.00001 0.00001 2.08029 R9 2.07838 0.00000 0.00000 -0.00002 -0.00002 2.07836 R10 2.89756 0.00000 0.00000 -0.00007 -0.00007 2.89749 R11 2.88492 -0.00001 0.00000 -0.00008 -0.00008 2.88484 R12 2.85225 0.00000 0.00000 0.00000 0.00000 2.85226 R13 2.89251 0.00000 0.00000 0.00004 0.00004 2.89255 R14 2.88490 -0.00001 0.00000 -0.00006 -0.00006 2.88484 R15 2.85226 0.00000 0.00000 0.00000 0.00000 2.85226 R16 2.07759 0.00000 0.00000 0.00001 0.00001 2.07760 R17 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R18 2.84461 0.00000 0.00000 0.00002 0.00002 2.84463 R19 2.08027 0.00000 0.00000 0.00001 0.00001 2.08029 R20 2.07838 0.00000 0.00000 -0.00003 -0.00003 2.07836 R21 2.05610 0.00000 0.00000 -0.00001 -0.00001 2.05609 R22 2.83926 0.00001 0.00000 0.00005 0.00005 2.83932 R23 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R24 2.07759 0.00000 0.00000 0.00000 0.00000 2.07760 R25 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R26 3.38056 -0.00002 0.00000 -0.00014 -0.00014 3.38042 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.17473 0.00000 0.00000 0.00000 0.00000 2.17473 A2 2.02269 0.00000 0.00000 0.00001 0.00001 2.02270 A3 2.08576 0.00000 0.00000 -0.00001 -0.00001 2.08575 A4 2.15800 0.00000 0.00000 -0.00012 -0.00012 2.15788 A5 2.03806 0.00000 0.00000 0.00005 0.00005 2.03810 A6 2.08689 0.00000 0.00000 0.00008 0.00008 2.08696 A7 2.00161 0.00000 0.00000 -0.00002 -0.00002 2.00159 A8 1.89518 0.00000 0.00000 0.00005 0.00005 1.89523 A9 1.92016 0.00000 0.00000 0.00004 0.00004 1.92020 A10 1.89420 0.00000 0.00000 -0.00011 -0.00011 1.89409 A11 1.90707 0.00000 0.00000 0.00003 0.00003 1.90710 A12 1.83832 0.00000 0.00000 0.00002 0.00002 1.83833 A13 2.07174 0.00000 0.00000 -0.00012 -0.00012 2.07162 A14 1.98481 0.00000 0.00000 -0.00003 -0.00003 1.98478 A15 2.01656 0.00000 0.00000 0.00002 0.00002 2.01659 A16 2.08623 0.00001 0.00000 0.00005 0.00005 2.08628 A17 2.08502 0.00000 0.00000 0.00011 0.00011 2.08513 A18 2.07172 0.00000 0.00000 -0.00010 -0.00010 2.07162 A19 2.08625 0.00000 0.00000 0.00003 0.00003 2.08628 A20 1.98482 0.00000 0.00000 -0.00004 -0.00004 1.98478 A21 2.01649 0.00000 0.00000 0.00010 0.00010 2.01659 A22 2.08508 0.00000 0.00000 0.00005 0.00005 2.08513 A23 2.02199 -0.00001 0.00000 -0.00006 -0.00006 2.02193 A24 1.89138 0.00000 0.00000 -0.00002 -0.00002 1.89136 A25 1.90844 0.00000 0.00000 -0.00002 -0.00002 1.90842 A26 1.88902 0.00000 0.00000 0.00002 0.00002 1.88904 A27 1.90623 0.00000 0.00000 0.00006 0.00006 1.90630 A28 1.83777 0.00000 0.00000 0.00002 0.00002 1.83779 A29 2.00162 0.00000 0.00000 -0.00004 -0.00004 2.00159 A30 1.89423 -0.00001 0.00000 -0.00014 -0.00014 1.89409 A31 1.90706 0.00000 0.00000 0.00004 0.00004 1.90710 A32 1.89518 0.00000 0.00000 0.00005 0.00005 1.89523 A33 1.92014 0.00000 0.00000 0.00006 0.00006 1.92020 A34 1.83831 0.00000 0.00000 0.00003 0.00003 1.83833 A35 2.15802 0.00000 0.00000 -0.00014 -0.00014 2.15788 A36 2.08689 0.00000 0.00000 0.00008 0.00008 2.08696 A37 2.03804 0.00000 0.00000 0.00007 0.00007 2.03810 A38 2.17472 0.00000 0.00000 0.00000 0.00000 2.17473 A39 2.08576 0.00000 0.00000 -0.00001 -0.00001 2.08575 A40 2.02270 0.00000 0.00000 0.00001 0.00001 2.02270 A41 2.02198 -0.00001 0.00000 -0.00005 -0.00005 2.02193 A42 1.88902 0.00000 0.00000 0.00002 0.00003 1.88904 A43 1.90624 0.00000 0.00000 0.00005 0.00005 1.90630 A44 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A45 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A46 1.83777 0.00000 0.00000 0.00002 0.00002 1.83779 A47 2.14054 0.00000 0.00000 0.00009 0.00009 2.14063 A48 2.04898 -0.00001 0.00000 -0.00016 -0.00016 2.04882 A49 2.14055 0.00000 0.00000 0.00008 0.00008 2.14063 A50 2.04897 -0.00001 0.00000 -0.00015 -0.00015 2.04882 A51 1.90132 0.00001 0.00000 0.00009 0.00009 1.90142 D1 -0.02328 0.00000 0.00000 -0.00061 -0.00061 -0.02389 D2 2.10284 0.00000 0.00000 -0.00064 -0.00064 2.10220 D3 -2.18580 0.00000 0.00000 -0.00064 -0.00064 -2.18644 D4 3.11816 0.00000 0.00000 -0.00056 -0.00056 3.11760 D5 -1.03891 0.00000 0.00000 -0.00059 -0.00059 -1.03949 D6 0.95564 0.00000 0.00000 -0.00058 -0.00058 0.95506 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 D9 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.34590 0.00000 0.00000 0.00087 0.00087 0.34677 D12 -1.77590 0.00000 0.00000 0.00099 0.00099 -1.77491 D13 2.50379 0.00000 0.00000 0.00092 0.00092 2.50471 D14 -2.81932 0.00000 0.00000 0.00092 0.00092 -2.81840 D15 1.34206 0.00000 0.00000 0.00105 0.00105 1.34310 D16 -0.66143 0.00000 0.00000 0.00097 0.00097 -0.66046 D17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D18 3.11733 0.00000 0.00000 0.00007 0.00007 3.11739 D19 -3.11736 0.00000 0.00000 -0.00003 -0.00003 -3.11739 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.32765 0.00000 0.00000 -0.00079 -0.00079 -0.32844 D22 -2.92286 0.00000 0.00000 -0.00063 -0.00063 -2.92349 D23 0.85316 0.00000 0.00000 -0.00081 -0.00081 0.85235 D24 1.79469 0.00000 0.00000 -0.00083 -0.00083 1.79386 D25 -0.80053 0.00000 0.00000 -0.00066 -0.00066 -0.80119 D26 2.97550 0.00000 0.00000 -0.00084 -0.00084 2.97466 D27 -2.49251 0.00000 0.00000 -0.00085 -0.00085 -2.49336 D28 1.19546 0.00000 0.00000 -0.00069 -0.00069 1.19478 D29 -1.31170 0.00000 0.00000 -0.00086 -0.00086 -1.31256 D30 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 -2.56308 0.00000 0.00000 0.00015 0.00015 -2.56293 D32 2.56322 0.00000 0.00000 -0.00029 -0.00029 2.56293 D33 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D34 2.61230 0.00000 0.00000 0.00036 0.00036 2.61266 D35 0.48492 0.00000 0.00000 0.00041 0.00041 0.48533 D36 -1.50722 0.00000 0.00000 0.00034 0.00034 -1.50688 D37 0.02201 0.00000 0.00000 0.00059 0.00059 0.02260 D38 -2.10536 0.00000 0.00000 0.00064 0.00064 -2.10472 D39 2.18568 0.00000 0.00000 0.00057 0.00057 2.18625 D40 -1.19071 0.00000 0.00000 0.00051 0.00051 -1.19021 D41 2.96510 0.00000 0.00000 0.00056 0.00056 2.96566 D42 0.97295 0.00000 0.00000 0.00049 0.00049 0.97344 D43 2.41139 0.00000 0.00000 0.00010 0.00010 2.41149 D44 -0.03223 0.00000 0.00000 0.00004 0.00004 -0.03220 D45 -0.05732 0.00000 0.00000 -0.00003 -0.00003 -0.05735 D46 -2.50094 0.00000 0.00000 -0.00010 -0.00010 -2.50104 D47 0.32752 0.00000 0.00000 0.00093 0.00093 0.32844 D48 -1.79486 0.00000 0.00000 0.00100 0.00100 -1.79386 D49 2.49235 0.00000 0.00000 0.00101 0.00101 2.49336 D50 2.92276 0.00000 0.00000 0.00074 0.00074 2.92349 D51 0.80038 0.00000 0.00000 0.00080 0.00080 0.80119 D52 -1.19560 0.00000 0.00000 0.00082 0.00082 -1.19478 D53 -0.85325 0.00000 0.00000 0.00090 0.00090 -0.85235 D54 -2.97562 0.00000 0.00000 0.00097 0.00097 -2.97466 D55 1.31158 0.00000 0.00000 0.00099 0.00099 1.31256 D56 -0.02212 0.00000 0.00000 -0.00048 -0.00048 -0.02260 D57 2.10522 0.00000 0.00000 -0.00050 -0.00050 2.10472 D58 -2.18582 0.00000 0.00000 -0.00043 -0.00043 -2.18625 D59 -2.61241 0.00000 0.00000 -0.00024 -0.00024 -2.61266 D60 -0.48507 0.00000 0.00000 -0.00026 -0.00026 -0.48533 D61 1.50708 0.00000 0.00000 -0.00020 -0.00020 1.50688 D62 1.19064 0.00000 0.00000 -0.00043 -0.00043 1.19020 D63 -2.96521 0.00000 0.00000 -0.00045 -0.00045 -2.96566 D64 -0.97306 0.00000 0.00000 -0.00038 -0.00038 -0.97344 D65 -2.41140 0.00000 0.00000 -0.00009 -0.00009 -2.41149 D66 0.03222 0.00000 0.00000 -0.00001 -0.00001 0.03220 D67 0.05729 0.00000 0.00000 0.00005 0.00005 0.05735 D68 2.50091 0.00000 0.00000 0.00012 0.00012 2.50104 D69 -0.34583 0.00000 0.00000 -0.00094 -0.00094 -0.34677 D70 2.81938 0.00000 0.00000 -0.00098 -0.00098 2.81840 D71 1.77602 0.00000 0.00000 -0.00111 -0.00111 1.77491 D72 -1.34196 0.00000 0.00000 -0.00115 -0.00115 -1.34310 D73 -2.50369 0.00000 0.00000 -0.00102 -0.00102 -2.50471 D74 0.66151 0.00000 0.00000 -0.00106 -0.00106 0.66046 D75 0.02337 0.00000 0.00000 0.00052 0.00052 0.02389 D76 -2.10272 0.00000 0.00000 0.00053 0.00053 -2.10219 D77 2.18592 0.00000 0.00000 0.00052 0.00052 2.18644 D78 -3.11811 0.00000 0.00000 0.00051 0.00051 -3.11760 D79 1.03898 0.00000 0.00000 0.00051 0.00051 1.03950 D80 -0.95557 0.00000 0.00000 0.00051 0.00051 -0.95506 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002298 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-4.178749D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\15-O ct-2009\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq\\[optimising and frequencies]\\0,1\C,-0.9933103416,1.91406 59122,1.5470631389\C,-0.408666505,-2.1209466217,-1.3817597406\C,-1.369 1161622,-1.100499142,-0.832058781\C,-0.7144792031,0.1904860269,-0.3343 905025\C,0.7866589206,0.1819485303,-0.0219968335\C,-1.6488261446,1.076 1274737,0.4861296566\C,1.5713597399,-1.1172190909,-0.220248571\C,0.898 7875047,-2.1283832527,-1.1097069299\C,0.3106198413,1.9066330912,1.8184 179574\C,1.3257352602,1.0591283333,1.1051843703\C,0.2698495545,0.82894 83122,-1.2839138821\Cl,0.3373822957,2.595102329,-1.5602422043\H,-1.655 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File lengths (MBytes): RWF= 186 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:09:42 2009.