Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73903/Gau-29766.inp -scrdir=/home/scan-user-1/run/73903/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29767. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 6-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3970952.cx1b/rwf --------------------------- # B3LYP/6-31G(d,p) Freq Opt --------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 -1.2723 -0.6739 -0.416 C 0 -6.2254 -0.6745 -0.0212 C 0 -5.0102 -1.5148 -0.1763 C 0 -3.7238 -0.7628 0.0251 C 0 -3.7267 0.7538 -0.0054 C 0 -2.5176 -1.4812 -0.5285 C 0 -5.016 1.4918 -0.2366 C 0 -6.228 0.6538 -0.048 C 0 -1.2749 0.6564 -0.4428 C 0 -2.5232 1.4538 -0.5876 C 0 -3.5241 0.0218 1.3015 Cl 0 -4.8714 0.0429 2.4675 H 0 -0.3387 -1.2389 -0.3321 H 0 -7.1592 -1.2314 0.1145 H 0 -5.0413 -2.3659 0.5399 H 0 -5.0362 -1.9824 -1.186 H 0 -2.6765 -1.7344 -1.6003 H 0 -2.4028 -2.4585 -0.012 H 0 -5.0437 1.9187 -1.2643 H 0 -5.0506 2.3709 0.4449 H 0 -7.1641 1.2119 0.0652 H 0 -0.3433 1.2279 -0.3819 H 0 -2.6831 1.6632 -1.6687 H 0 -2.4122 2.4515 -0.1106 H 0 -2.5755 0.0347 1.8523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4883 estimate D2E/DX2 ! ! R2 R(1,9) 1.3306 estimate D2E/DX2 ! ! R3 R(1,13) 1.0945 estimate D2E/DX2 ! ! R4 R(2,3) 1.4856 estimate D2E/DX2 ! ! R5 R(2,8) 1.3286 estimate D2E/DX2 ! ! R6 R(2,14) 1.0957 estimate D2E/DX2 ! ! R7 R(3,4) 1.5036 estimate D2E/DX2 ! ! R8 R(3,15) 1.1128 estimate D2E/DX2 ! ! R9 R(3,16) 1.113 estimate D2E/DX2 ! ! R10 R(4,5) 1.5169 estimate D2E/DX2 ! ! R11 R(4,6) 1.5091 estimate D2E/DX2 ! ! R12 R(4,11) 1.5115 estimate D2E/DX2 ! ! R13 R(5,7) 1.5035 estimate D2E/DX2 ! ! R14 R(5,10) 1.5091 estimate D2E/DX2 ! ! R15 R(5,11) 1.5116 estimate D2E/DX2 ! ! R16 R(6,17) 1.1127 estimate D2E/DX2 ! ! R17 R(6,18) 1.1113 estimate D2E/DX2 ! ! R18 R(7,8) 1.4855 estimate D2E/DX2 ! ! R19 R(7,19) 1.1132 estimate D2E/DX2 ! ! R20 R(7,20) 1.1129 estimate D2E/DX2 ! ! R21 R(8,21) 1.0957 estimate D2E/DX2 ! ! R22 R(9,10) 1.4883 estimate D2E/DX2 ! ! R23 R(9,22) 1.0946 estimate D2E/DX2 ! ! R24 R(10,23) 1.1127 estimate D2E/DX2 ! ! R25 R(10,24) 1.1114 estimate D2E/DX2 ! ! R26 R(11,12) 1.7819 estimate D2E/DX2 ! ! R27 R(11,25) 1.097 estimate D2E/DX2 ! ! A1 A(6,1,9) 122.6256 estimate D2E/DX2 ! ! A2 A(6,1,13) 116.0721 estimate D2E/DX2 ! ! A3 A(9,1,13) 121.2876 estimate D2E/DX2 ! ! A4 A(3,2,8) 124.4041 estimate D2E/DX2 ! ! A5 A(3,2,14) 114.9977 estimate D2E/DX2 ! ! A6 A(8,2,14) 120.5966 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.7631 estimate D2E/DX2 ! ! A8 A(2,3,15) 110.0336 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.2548 estimate D2E/DX2 ! ! A10 A(4,3,15) 108.6761 estimate D2E/DX2 ! ! A11 A(4,3,16) 110.5855 estimate D2E/DX2 ! ! A12 A(15,3,16) 105.1822 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7155 estimate D2E/DX2 ! ! A14 A(3,4,6) 113.3649 estimate D2E/DX2 ! ! A15 A(3,4,11) 119.0614 estimate D2E/DX2 ! ! A16 A(5,4,6) 118.0401 estimate D2E/DX2 ! ! A17 A(6,4,11) 116.8255 estimate D2E/DX2 ! ! A18 A(4,5,7) 119.7027 estimate D2E/DX2 ! ! A19 A(4,5,10) 118.0338 estimate D2E/DX2 ! ! A20 A(7,5,10) 113.3833 estimate D2E/DX2 ! ! A21 A(7,5,11) 119.0522 estimate D2E/DX2 ! ! A22 A(10,5,11) 116.8266 estimate D2E/DX2 ! ! A23 A(1,6,4) 112.5079 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.4044 estimate D2E/DX2 ! ! A25 A(1,6,18) 110.8202 estimate D2E/DX2 ! ! A26 A(4,6,17) 110.3364 estimate D2E/DX2 ! ! A27 A(4,6,18) 109.3111 estimate D2E/DX2 ! ! A28 A(17,6,18) 105.2074 estimate D2E/DX2 ! ! A29 A(5,7,8) 113.7804 estimate D2E/DX2 ! ! A30 A(5,7,19) 110.5824 estimate D2E/DX2 ! ! A31 A(5,7,20) 108.678 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.2547 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.0296 estimate D2E/DX2 ! ! A34 A(19,7,20) 105.1677 estimate D2E/DX2 ! ! A35 A(2,8,7) 124.3997 estimate D2E/DX2 ! ! A36 A(2,8,21) 120.5863 estimate D2E/DX2 ! ! A37 A(7,8,21) 115.0126 estimate D2E/DX2 ! ! A38 A(1,9,10) 122.6336 estimate D2E/DX2 ! ! A39 A(1,9,22) 121.2791 estimate D2E/DX2 ! ! A40 A(10,9,22) 116.0725 estimate D2E/DX2 ! ! A41 A(5,10,9) 112.5094 estimate D2E/DX2 ! ! A42 A(5,10,23) 110.3353 estimate D2E/DX2 ! ! A43 A(5,10,24) 109.297 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.4136 estimate D2E/DX2 ! ! A45 A(9,10,24) 110.82 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.2125 estimate D2E/DX2 ! ! A47 A(4,11,12) 117.311 estimate D2E/DX2 ! ! A48 A(4,11,25) 122.9803 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.3016 estimate D2E/DX2 ! ! A50 A(5,11,25) 122.9783 estimate D2E/DX2 ! ! A51 A(12,11,25) 108.9734 estimate D2E/DX2 ! ! D1 D(9,1,6,4) -29.6023 estimate D2E/DX2 ! ! D2 D(9,1,6,17) 92.6972 estimate D2E/DX2 ! ! D3 D(9,1,6,18) -152.3231 estimate D2E/DX2 ! ! D4 D(13,1,6,4) 151.7762 estimate D2E/DX2 ! ! D5 D(13,1,6,17) -85.9243 estimate D2E/DX2 ! ! D6 D(13,1,6,18) 29.0554 estimate D2E/DX2 ! ! D7 D(6,1,9,10) 0.0006 estimate D2E/DX2 ! ! D8 D(6,1,9,22) -178.5437 estimate D2E/DX2 ! ! D9 D(13,1,9,10) 178.5517 estimate D2E/DX2 ! ! D10 D(13,1,9,22) 0.0074 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 16.6861 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 138.8917 estimate D2E/DX2 ! ! D13 D(8,2,3,16) -106.6644 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -163.7755 estimate D2E/DX2 ! ! D15 D(14,2,3,15) -41.5699 estimate D2E/DX2 ! ! D16 D(14,2,3,16) 72.874 estimate D2E/DX2 ! ! D17 D(3,2,8,7) -0.0173 estimate D2E/DX2 ! ! D18 D(3,2,8,21) 179.5128 estimate D2E/DX2 ! ! D19 D(14,2,8,7) -179.5313 estimate D2E/DX2 ! ! D20 D(14,2,8,21) -0.0012 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -15.825 estimate D2E/DX2 ! ! D22 D(2,3,4,6) -162.5647 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 54.0692 estimate D2E/DX2 ! ! D24 D(15,3,4,5) -138.7768 estimate D2E/DX2 ! ! D25 D(15,3,4,6) 74.4834 estimate D2E/DX2 ! ! D26 D(15,3,4,11) -68.8827 estimate D2E/DX2 ! ! D27 D(16,3,4,5) 106.246 estimate D2E/DX2 ! ! D28 D(16,3,4,6) -40.4937 estimate D2E/DX2 ! ! D29 D(16,3,4,11) 176.1401 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 0.0075 estimate D2E/DX2 ! ! D31 D(3,4,5,10) -145.2173 estimate D2E/DX2 ! ! D32 D(6,4,5,7) 145.2275 estimate D2E/DX2 ! ! D33 D(6,4,5,10) 0.0027 estimate D2E/DX2 ! ! D34 D(3,4,6,1) 175.4588 estimate D2E/DX2 ! ! D35 D(3,4,6,17) 54.257 estimate D2E/DX2 ! ! D36 D(3,4,6,18) -60.9762 estimate D2E/DX2 ! ! D37 D(5,4,6,1) 28.1199 estimate D2E/DX2 ! ! D38 D(5,4,6,17) -93.082 estimate D2E/DX2 ! ! D39 D(5,4,6,18) 151.6849 estimate D2E/DX2 ! ! D40 D(11,4,6,1) -40.3069 estimate D2E/DX2 ! ! D41 D(11,4,6,17) -161.5088 estimate D2E/DX2 ! ! D42 D(11,4,6,18) 83.258 estimate D2E/DX2 ! ! D43 D(3,4,11,12) -2.0471 estimate D2E/DX2 ! ! D44 D(3,4,11,25) 138.4237 estimate D2E/DX2 ! ! D45 D(6,4,11,12) -144.1805 estimate D2E/DX2 ! ! D46 D(6,4,11,25) -3.7097 estimate D2E/DX2 ! ! D47 D(4,5,7,8) 15.81 estimate D2E/DX2 ! ! D48 D(4,5,7,19) -106.2709 estimate D2E/DX2 ! ! D49 D(4,5,7,20) 138.7699 estimate D2E/DX2 ! ! D50 D(10,5,7,8) 162.5469 estimate D2E/DX2 ! ! D51 D(10,5,7,19) 40.4659 estimate D2E/DX2 ! ! D52 D(10,5,7,20) -74.4932 estimate D2E/DX2 ! ! D53 D(11,5,7,8) -54.0707 estimate D2E/DX2 ! ! D54 D(11,5,7,19) -176.1516 estimate D2E/DX2 ! ! D55 D(11,5,7,20) 68.8893 estimate D2E/DX2 ! ! D56 D(4,5,10,9) -28.1231 estimate D2E/DX2 ! ! D57 D(4,5,10,23) 93.0908 estimate D2E/DX2 ! ! D58 D(4,5,10,24) -151.6785 estimate D2E/DX2 ! ! D59 D(7,5,10,9) -175.4567 estimate D2E/DX2 ! ! D60 D(7,5,10,23) -54.2428 estimate D2E/DX2 ! ! D61 D(7,5,10,24) 60.9878 estimate D2E/DX2 ! ! D62 D(11,5,10,9) 40.2974 estimate D2E/DX2 ! ! D63 D(11,5,10,23) 161.5113 estimate D2E/DX2 ! ! D64 D(11,5,10,24) -83.2581 estimate D2E/DX2 ! ! D65 D(7,5,11,12) 2.0183 estimate D2E/DX2 ! ! D66 D(7,5,11,25) -138.4337 estimate D2E/DX2 ! ! D67 D(10,5,11,12) 144.1745 estimate D2E/DX2 ! ! D68 D(10,5,11,25) 3.7224 estimate D2E/DX2 ! ! D69 D(5,7,8,2) -16.6625 estimate D2E/DX2 ! ! D70 D(5,7,8,21) 163.7839 estimate D2E/DX2 ! ! D71 D(19,7,8,2) 106.6957 estimate D2E/DX2 ! ! D72 D(19,7,8,21) -72.8579 estimate D2E/DX2 ! ! D73 D(20,7,8,2) -138.8797 estimate D2E/DX2 ! ! D74 D(20,7,8,21) 41.5666 estimate D2E/DX2 ! ! D75 D(1,9,10,5) 29.6044 estimate D2E/DX2 ! ! D76 D(1,9,10,23) -92.7011 estimate D2E/DX2 ! ! D77 D(1,9,10,24) 152.3078 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -151.7806 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 85.9138 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -29.0772 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 -1.272300 -0.673900 -0.416000 2 6 0 -6.225400 -0.674500 -0.021200 3 6 0 -5.010200 -1.514800 -0.176300 4 6 0 -3.723800 -0.762800 0.025100 5 6 0 -3.726700 0.753800 -0.005400 6 6 0 -2.517600 -1.481200 -0.528500 7 6 0 -5.016000 1.491800 -0.236600 8 6 0 -6.228000 0.653800 -0.048000 9 6 0 -1.274900 0.656400 -0.442800 10 6 0 -2.523200 1.453800 -0.587600 11 6 0 -3.524100 0.021800 1.301500 12 17 0 -4.871400 0.042900 2.467500 13 1 0 -0.338700 -1.238900 -0.332100 14 1 0 -7.159200 -1.231400 0.114500 15 1 0 -5.041300 -2.365900 0.539900 16 1 0 -5.036200 -1.982400 -1.186000 17 1 0 -2.676500 -1.734400 -1.600300 18 1 0 -2.402800 -2.458500 -0.012000 19 1 0 -5.043700 1.918700 -1.264300 20 1 0 -5.050600 2.370900 0.444900 21 1 0 -7.164100 1.211900 0.065200 22 1 0 -0.343300 1.227900 -0.381900 23 1 0 -2.683100 1.663200 -1.668700 24 1 0 -2.412200 2.451500 -0.110600 25 1 0 -2.575500 0.034700 1.852300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.968809 0.000000 3 C 3.838810 1.485554 0.000000 4 C 2.492454 2.503586 1.503626 0.000000 5 C 2.868972 2.878158 2.612111 1.516909 0.000000 6 C 1.488342 3.828302 2.517584 1.509136 2.594375 7 C 4.328710 2.490362 3.007210 2.611798 1.503460 8 C 5.143654 1.328573 2.490446 2.878040 2.503661 9 C 1.330572 5.143587 4.328695 2.868827 2.492414 10 C 2.474127 4.307755 3.894473 2.594255 1.509095 11 C 2.916232 3.087295 2.598755 1.511514 1.511575 12 Cl 4.667108 2.922603 3.071705 2.816284 2.816194 13 H 1.094474 5.921861 4.682233 3.437029 3.944126 14 H 5.936988 1.095689 2.187026 3.468364 3.967046 15 H 4.240515 2.139570 1.112781 2.137932 3.429002 16 H 4.058573 2.116969 1.113023 2.162540 3.255057 17 H 2.121086 4.026368 2.742655 2.163971 3.136521 18 H 2.150824 4.218413 2.777787 2.149841 3.474425 19 H 4.654530 3.109083 3.601915 3.255016 2.162478 20 H 4.928236 3.297251 3.935249 3.428805 2.137871 21 H 6.204926 2.108821 3.483174 3.966953 3.468510 22 H 2.116848 6.192603 5.417068 3.944150 3.437138 23 H 3.003606 4.552690 4.212165 3.136477 2.163949 24 H 3.340773 4.931568 4.741883 3.474253 2.149689 25 H 2.710282 4.163501 3.527596 2.300708 2.300742 6 7 8 9 10 6 C 0.000000 7 C 3.894347 0.000000 8 C 4.307688 1.485516 0.000000 9 C 2.474062 3.838781 4.968810 0.000000 10 C 2.935600 2.517677 3.828408 1.488310 0.000000 11 C 2.573121 2.598541 3.087337 2.916196 2.573154 12 Cl 4.103568 3.071218 2.922551 4.667016 4.103452 13 H 2.201111 5.416916 6.192486 2.116811 3.476773 14 H 4.692579 3.483159 2.108914 6.204785 5.403308 15 H 2.879798 3.935155 3.297343 4.928059 4.711920 16 H 2.650821 3.601643 3.108855 4.654352 4.298921 17 H 1.112706 4.212043 4.552613 3.003367 3.348684 18 H 1.111335 4.741743 4.931517 3.340711 3.956249 19 H 4.299058 1.113184 2.117056 4.058586 2.650844 20 H 4.711929 1.112859 2.139545 4.240688 2.880083 21 H 5.403261 2.187181 1.095707 5.937114 4.692826 22 H 3.476823 4.682401 5.922058 1.094623 2.201206 23 H 3.348835 2.742756 4.026397 2.121204 1.112741 24 H 3.956246 2.777890 4.218527 2.150858 1.111420 25 H 2.823033 3.527419 4.163554 2.710268 2.823064 11 12 13 14 15 11 C 0.000000 12 Cl 1.781914 0.000000 13 H 3.795364 5.479611 0.000000 14 H 4.024106 3.520579 6.835110 0.000000 15 H 2.929683 3.089794 4.913752 2.439991 0.000000 16 H 3.534250 4.180558 4.832023 2.600467 1.768001 17 H 3.496156 4.952108 2.705395 4.825779 3.251389 18 H 3.022331 4.301036 2.418759 4.913768 2.697193 19 H 3.534225 4.180268 5.742513 4.037271 4.648972 20 H 2.929545 3.089111 5.986350 4.187114 4.737762 21 H 4.024224 3.520523 7.262944 2.443802 4.187156 22 H 3.795524 5.479689 2.467307 7.262993 5.986344 23 H 3.496221 4.951987 3.962940 5.620852 5.164559 24 H 3.022216 4.300653 4.238811 6.012357 5.526541 25 H 1.096991 2.376909 3.375935 5.062930 3.683130 16 17 18 19 20 16 H 0.000000 17 H 2.408596 0.000000 18 H 2.922284 1.766898 0.000000 19 H 3.901893 4.365967 5.263315 0.000000 20 H 4.648792 5.164560 5.526546 1.768021 0.000000 21 H 4.036956 5.620776 6.012302 2.600622 2.440151 22 H 5.742466 3.962769 4.238857 4.832142 4.914135 23 H 4.365831 3.398295 4.451026 2.408579 3.251646 24 H 5.263205 4.450935 4.910999 2.922275 2.697449 25 H 4.399432 3.880768 3.117930 4.399393 3.683032 21 22 23 24 25 21 H 0.000000 22 H 6.835457 0.000000 23 H 4.825914 2.705551 0.000000 24 H 4.914068 2.418915 1.767054 0.000000 25 H 5.063080 3.376106 3.880854 3.117782 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 -2.752981 0.665105 0.193883 2 6 0 2.037086 0.665353 -1.126844 3 6 0 0.837712 1.504453 -0.873304 4 6 0 -0.298717 0.758573 -0.230587 5 6 0 -0.298676 -0.758336 -0.231794 6 6 0 -1.625103 1.468063 -0.352296 7 6 0 0.837896 -1.502757 -0.875559 8 6 0 2.037149 -0.663219 -1.128003 9 6 0 -2.752909 -0.665466 0.192761 10 6 0 -1.625062 -1.467536 -0.354699 11 6 0 -0.046506 -0.000835 1.051741 12 17 0 1.618082 -0.001523 1.687640 13 1 0 -3.604666 1.233131 0.580990 14 1 0 2.958236 1.223268 -1.328707 15 1 0 1.107192 2.369213 -0.226890 16 1 0 0.514942 1.952367 -1.839747 17 1 0 -1.843079 1.700200 -1.418464 18 1 0 -1.561592 2.455367 0.153928 19 1 0 0.515137 -1.949525 -1.842721 20 1 0 1.107635 -2.368547 -0.230498 21 1 0 2.958460 -1.220533 -1.330883 22 1 0 -3.604775 -1.234175 0.578888 23 1 0 -1.842916 -1.698094 -1.421271 24 1 0 -1.561401 -2.455630 0.150151 25 1 0 -0.749892 -0.001533 1.893546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3698014 0.7231281 0.7221905 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 825.2576735901 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.138319687 A.U. after 13 cycles Convg = 0.9901D-08 -V/T = 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51967 -10.23670 -10.20423 -10.20399 -10.19397 Alpha occ. eigenvalues -- -10.19395 -10.18930 -10.18928 -10.18623 -10.18533 Alpha occ. eigenvalues -- -10.17342 -10.17250 -9.43655 -7.20046 -7.19088 Alpha occ. eigenvalues -- -7.19033 -0.91458 -0.82470 -0.80270 -0.77752 Alpha occ. eigenvalues -- -0.76650 -0.71852 -0.67237 -0.64183 -0.58749 Alpha occ. eigenvalues -- -0.56497 -0.50761 -0.50743 -0.47996 -0.47677 Alpha occ. eigenvalues -- -0.46878 -0.44160 -0.44057 -0.42268 -0.39931 Alpha occ. eigenvalues -- -0.39152 -0.38615 -0.37854 -0.37329 -0.36111 Alpha occ. eigenvalues -- -0.35707 -0.33187 -0.30340 -0.29694 -0.27653 Alpha occ. eigenvalues -- -0.25607 -0.24316 -0.21726 Alpha virt. eigenvalues -- 0.01408 0.03714 0.04423 0.08323 0.10253 Alpha virt. eigenvalues -- 0.10818 0.11903 0.12249 0.13098 0.15880 Alpha virt. eigenvalues -- 0.16075 0.16363 0.17313 0.18775 0.18806 Alpha virt. eigenvalues -- 0.20537 0.20596 0.21455 0.22983 0.23821 Alpha virt. eigenvalues -- 0.25812 0.27246 0.28262 0.28532 0.31148 Alpha virt. eigenvalues -- 0.32326 0.40379 0.42422 0.43789 0.44523 Alpha virt. eigenvalues -- 0.48353 0.48577 0.48721 0.50368 0.50848 Alpha virt. eigenvalues -- 0.51802 0.52630 0.55052 0.56782 0.57497 Alpha virt. eigenvalues -- 0.58321 0.59862 0.60788 0.60903 0.62252 Alpha virt. eigenvalues -- 0.64364 0.66628 0.66863 0.68303 0.68519 Alpha virt. eigenvalues -- 0.68824 0.70352 0.70895 0.73532 0.73880 Alpha virt. eigenvalues -- 0.77959 0.79397 0.80140 0.81478 0.83325 Alpha virt. eigenvalues -- 0.83864 0.84308 0.85611 0.86440 0.86753 Alpha virt. eigenvalues -- 0.87532 0.89005 0.90272 0.90338 0.91365 Alpha virt. eigenvalues -- 0.92005 0.92358 0.94604 0.94947 0.97200 Alpha virt. eigenvalues -- 0.98232 1.00488 1.01238 1.04620 1.08677 Alpha virt. eigenvalues -- 1.10364 1.12062 1.12572 1.15082 1.16097 Alpha virt. eigenvalues -- 1.19087 1.20988 1.26765 1.32087 1.34729 Alpha virt. eigenvalues -- 1.35893 1.37641 1.39698 1.42599 1.46125 Alpha virt. eigenvalues -- 1.47902 1.53381 1.58303 1.65870 1.69608 Alpha virt. eigenvalues -- 1.70230 1.73715 1.73992 1.75934 1.78257 Alpha virt. eigenvalues -- 1.78262 1.80781 1.82396 1.83710 1.86021 Alpha virt. eigenvalues -- 1.86888 1.87982 1.89757 1.89867 1.91524 Alpha virt. eigenvalues -- 1.93286 1.94094 1.97729 1.97887 2.00213 Alpha virt. eigenvalues -- 2.02057 2.03980 2.04919 2.07778 2.09359 Alpha virt. eigenvalues -- 2.11507 2.16723 2.16881 2.18205 2.18417 Alpha virt. eigenvalues -- 2.20286 2.22756 2.23502 2.23888 2.26173 Alpha virt. eigenvalues -- 2.29778 2.32864 2.33127 2.36149 2.39472 Alpha virt. eigenvalues -- 2.40379 2.40808 2.43051 2.44605 2.45685 Alpha virt. eigenvalues -- 2.47505 2.48896 2.49577 2.51394 2.52900 Alpha virt. eigenvalues -- 2.55693 2.56965 2.57928 2.59039 2.63563 Alpha virt. eigenvalues -- 2.64673 2.65526 2.65721 2.68999 2.69953 Alpha virt. eigenvalues -- 2.72113 2.78330 2.78453 2.78647 2.79273 Alpha virt. eigenvalues -- 2.79935 2.84790 2.85539 2.90381 2.93297 Alpha virt. eigenvalues -- 2.93867 2.96521 3.01096 3.09930 3.17301 Alpha virt. eigenvalues -- 3.22072 3.23325 3.26089 3.27364 3.28158 Alpha virt. eigenvalues -- 3.30222 3.32498 3.37424 3.40622 3.42411 Alpha virt. eigenvalues -- 3.45802 3.46063 3.63280 3.64988 4.15693 Alpha virt. eigenvalues -- 4.25212 4.33390 4.36794 4.37386 4.42639 Alpha virt. eigenvalues -- 4.49189 4.52326 4.55114 4.70341 4.72079 Alpha virt. eigenvalues -- 4.91174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856534 -0.000157 0.004067 -0.032972 -0.017803 0.373785 2 C -0.000157 4.836461 0.372687 -0.031102 -0.009231 0.003889 3 C 0.004067 0.372687 4.945795 0.384382 -0.034508 -0.034609 4 C -0.032972 -0.031102 0.384382 5.036399 0.348260 0.375592 5 C -0.017803 -0.009231 -0.034508 0.348260 5.036305 -0.033494 6 C 0.373785 0.003889 -0.034609 0.375592 -0.033494 4.940014 7 C 0.000708 -0.046823 -0.028295 -0.034528 0.384413 0.002182 8 C -0.000018 0.712946 -0.046823 -0.009224 -0.031099 0.000562 9 C 0.690496 -0.000018 0.000708 -0.017802 -0.032967 -0.049666 10 C -0.049664 0.000562 0.002181 -0.033507 0.375596 -0.024452 11 C -0.005012 -0.008305 -0.032453 0.168318 0.168343 -0.033827 12 Cl 0.000202 -0.023926 -0.007585 -0.052723 -0.052738 0.002748 13 H 0.371122 0.000002 -0.000169 0.004017 0.000068 -0.048644 14 H 0.000002 0.369075 -0.051082 0.004360 0.000092 -0.000158 15 H -0.000106 -0.032961 0.361923 -0.032975 0.005214 -0.002979 16 H 0.000278 -0.036205 0.372262 -0.036817 -0.002424 -0.006591 17 H -0.037179 0.000077 -0.008299 -0.032249 -0.005794 0.368947 18 H -0.030793 0.000016 -0.002628 -0.036636 0.006135 0.367102 19 H -0.000020 -0.003192 0.001291 -0.002424 -0.036830 0.000144 20 H -0.000013 0.001869 0.000417 0.005217 -0.032988 -0.000146 21 H 0.000000 -0.035749 0.006361 0.000092 0.004359 0.000004 22 H -0.038438 0.000000 0.000006 0.000068 0.004017 0.005939 23 H -0.006941 -0.000013 0.000257 -0.005794 -0.032252 0.002337 24 H 0.003956 -0.000013 -0.000119 0.006139 -0.036660 0.000206 25 H 0.006906 -0.000193 0.001221 -0.025679 -0.025672 -0.006807 7 8 9 10 11 12 1 C 0.000708 -0.000018 0.690496 -0.049664 -0.005012 0.000202 2 C -0.046823 0.712946 -0.000018 0.000562 -0.008305 -0.023926 3 C -0.028295 -0.046823 0.000708 0.002181 -0.032453 -0.007585 4 C -0.034528 -0.009224 -0.017802 -0.033507 0.168318 -0.052723 5 C 0.384413 -0.031099 -0.032967 0.375596 0.168343 -0.052738 6 C 0.002182 0.000562 -0.049666 -0.024452 -0.033827 0.002748 7 C 4.945838 0.372703 0.004066 -0.034600 -0.032457 -0.007587 8 C 0.372703 4.836414 -0.000157 0.003887 -0.008314 -0.023942 9 C 0.004066 -0.000157 4.856553 0.373791 -0.005016 0.000202 10 C -0.034600 0.003887 0.373791 4.940001 -0.033819 0.002749 11 C -0.032457 -0.008314 -0.005016 -0.033819 5.441767 0.244282 12 Cl -0.007587 -0.023942 0.000202 0.002749 0.244282 17.008596 13 H 0.000006 0.000000 -0.038438 0.005939 0.000339 0.000004 14 H 0.006362 -0.035745 0.000000 0.000004 0.000248 0.000377 15 H 0.000417 0.001872 -0.000013 -0.000146 -0.012177 0.005553 16 H 0.001291 -0.003197 -0.000020 0.000144 0.006043 0.000172 17 H 0.000257 -0.000013 -0.006948 0.002339 0.007004 -0.000134 18 H -0.000119 -0.000013 0.003959 0.000206 -0.008607 0.000263 19 H 0.372219 -0.036201 0.000278 -0.006596 0.006045 0.000173 20 H 0.361914 -0.032974 -0.000106 -0.002976 -0.012188 0.005558 21 H -0.051065 0.369086 0.000002 -0.000157 0.000247 0.000377 22 H -0.000169 0.000002 0.371107 -0.048639 0.000339 0.000004 23 H -0.008296 0.000077 -0.037173 0.368936 0.007004 -0.000134 24 H -0.002628 0.000016 -0.030792 0.367093 -0.008610 0.000263 25 H 0.001221 -0.000193 0.006906 -0.006805 0.387524 -0.046167 13 14 15 16 17 18 1 C 0.371122 0.000002 -0.000106 0.000278 -0.037179 -0.030793 2 C 0.000002 0.369075 -0.032961 -0.036205 0.000077 0.000016 3 C -0.000169 -0.051082 0.361923 0.372262 -0.008299 -0.002628 4 C 0.004017 0.004360 -0.032975 -0.036817 -0.032249 -0.036636 5 C 0.000068 0.000092 0.005214 -0.002424 -0.005794 0.006135 6 C -0.048644 -0.000158 -0.002979 -0.006591 0.368947 0.367102 7 C 0.000006 0.006362 0.000417 0.001291 0.000257 -0.000119 8 C 0.000000 -0.035745 0.001872 -0.003197 -0.000013 -0.000013 9 C -0.038438 0.000000 -0.000013 -0.000020 -0.006948 0.003959 10 C 0.005939 0.000004 -0.000146 0.000144 0.002339 0.000206 11 C 0.000339 0.000248 -0.012177 0.006043 0.007004 -0.008607 12 Cl 0.000004 0.000377 0.005553 0.000172 -0.000134 0.000263 13 H 0.637049 0.000000 0.000004 -0.000002 0.002877 -0.006286 14 H 0.000000 0.645381 -0.004296 0.001138 -0.000005 0.000003 15 H 0.000004 -0.004296 0.639262 -0.042651 -0.000503 0.003964 16 H -0.000002 0.001138 -0.042651 0.634259 0.006620 -0.000893 17 H 0.002877 -0.000005 -0.000503 0.006620 0.634280 -0.042999 18 H -0.006286 0.000003 0.003964 -0.000893 -0.042999 0.645131 19 H 0.000000 -0.000162 -0.000045 0.000191 -0.000017 -0.000003 20 H 0.000000 -0.000141 0.000060 -0.000045 -0.000003 0.000005 21 H 0.000000 -0.010171 -0.000141 -0.000162 0.000000 0.000000 22 H -0.009228 0.000000 0.000000 0.000000 -0.000175 -0.000147 23 H -0.000175 0.000000 -0.000003 -0.000017 0.000699 -0.000080 24 H -0.000147 0.000000 0.000005 -0.000003 -0.000080 0.000029 25 H -0.000160 0.000007 0.000419 -0.000066 0.000170 0.000936 19 20 21 22 23 24 1 C -0.000020 -0.000013 0.000000 -0.038438 -0.006941 0.003956 2 C -0.003192 0.001869 -0.035749 0.000000 -0.000013 -0.000013 3 C 0.001291 0.000417 0.006361 0.000006 0.000257 -0.000119 4 C -0.002424 0.005217 0.000092 0.000068 -0.005794 0.006139 5 C -0.036830 -0.032988 0.004359 0.004017 -0.032252 -0.036660 6 C 0.000144 -0.000146 0.000004 0.005939 0.002337 0.000206 7 C 0.372219 0.361914 -0.051065 -0.000169 -0.008296 -0.002628 8 C -0.036201 -0.032974 0.369086 0.000002 0.000077 0.000016 9 C 0.000278 -0.000106 0.000002 0.371107 -0.037173 -0.030792 10 C -0.006596 -0.002976 -0.000157 -0.048639 0.368936 0.367093 11 C 0.006045 -0.012188 0.000247 0.000339 0.007004 -0.008610 12 Cl 0.000173 0.005558 0.000377 0.000004 -0.000134 0.000263 13 H 0.000000 0.000000 0.000000 -0.009228 -0.000175 -0.000147 14 H -0.000162 -0.000141 -0.010171 0.000000 0.000000 0.000000 15 H -0.000045 0.000060 -0.000141 0.000000 -0.000003 0.000005 16 H 0.000191 -0.000045 -0.000162 0.000000 -0.000017 -0.000003 17 H -0.000017 -0.000003 0.000000 -0.000175 0.000699 -0.000080 18 H -0.000003 0.000005 0.000000 -0.000147 -0.000080 0.000029 19 H 0.634348 -0.042653 0.001136 -0.000002 0.006622 -0.000892 20 H -0.042653 0.639302 -0.004296 0.000004 -0.000503 0.003964 21 H 0.001136 -0.004296 0.645343 0.000000 -0.000005 0.000003 22 H -0.000002 0.000004 0.000000 0.637074 0.002875 -0.006286 23 H 0.006622 -0.000503 -0.000005 0.002875 0.634268 -0.042985 24 H -0.000892 0.003964 0.000003 -0.006286 -0.042985 0.645151 25 H -0.000066 0.000419 0.000007 -0.000160 0.000170 0.000937 25 1 C 0.006906 2 C -0.000193 3 C 0.001221 4 C -0.025679 5 C -0.025672 6 C -0.006807 7 C 0.001221 8 C -0.000193 9 C 0.006906 10 C -0.006805 11 C 0.387524 12 Cl -0.046167 13 H -0.000160 14 H 0.000007 15 H 0.000419 16 H -0.000066 17 H 0.000170 18 H 0.000936 19 H -0.000066 20 H 0.000419 21 H 0.000007 22 H -0.000160 23 H 0.000170 24 H 0.000937 25 H 0.551849 Mulliken atomic charges: 1 1 C -0.088940 2 C -0.069695 3 C -0.206988 4 C 0.051587 5 C 0.051657 6 C -0.202078 7 C -0.207031 8 C -0.069653 9 C -0.088955 10 C -0.202066 11 C -0.236719 12 Cl -0.056584 13 H 0.081822 14 H 0.074711 15 H 0.110306 16 H 0.106696 17 H 0.111126 18 H 0.101456 19 H 0.106654 20 H 0.110304 21 H 0.074728 22 H 0.081809 23 H 0.111124 24 H 0.101453 25 H 0.153277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007118 2 C 0.005016 3 C 0.010013 4 C 0.051587 5 C 0.051657 6 C 0.010504 7 C 0.009927 8 C 0.005075 9 C -0.007145 10 C 0.010511 11 C -0.083442 12 Cl -0.056584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.0136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7401 Y= 0.0016 Z= -1.3689 Tot= 2.2140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0479 YY= -73.9917 ZZ= -81.2074 XY= 0.0019 XZ= -3.3454 YZ= 0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2989 YY= 3.7573 ZZ= -3.4584 XY= 0.0019 XZ= -3.3454 YZ= 0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1243 YYY= 0.0074 ZZZ= 4.0122 XYY= 0.4069 XXY= 0.0005 XXZ= 2.2595 XZZ= -4.4600 YZZ= -0.0034 YYZ= -0.7538 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.0146 YYYY= -621.2515 ZZZZ= -569.1506 XXXY= -0.0057 XXXZ= -12.9625 YYYX= 0.0026 YYYZ= -0.0094 ZZZX= 13.4381 ZZZY= 0.0105 XXYY= -329.0174 XXZZ= -344.8125 YYZZ= -194.6215 XXYZ= 0.0229 YYXZ= -2.5412 ZZXY= -0.0173 N-N= 8.252576735901D+02 E-N=-3.732295866260D+03 KE= 8.817797990861D+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 0.015785325 -0.007349754 -0.000578484 2 6 -0.018850210 -0.004989584 -0.007032370 3 6 -0.004093384 -0.013899697 0.001257529 4 6 0.004399395 -0.000109452 -0.003836809 5 6 0.004431179 -0.000171254 -0.003811557 6 6 0.003251545 -0.013364166 -0.003060073 7 6 -0.004206335 0.014122256 0.000591717 8 6 -0.018876561 0.004573335 -0.007201826 9 6 0.015881115 0.007421738 -0.000882386 10 6 0.003169384 0.013323434 -0.003574593 11 6 -0.006647968 0.000108654 0.005040922 12 17 0.008304695 0.000506011 0.024749766 13 1 -0.001564508 0.005290139 -0.000481144 14 1 0.002397963 0.005301870 -0.000693619 15 1 -0.000708830 0.005135920 -0.005067946 16 1 0.003694863 0.003411312 0.006450467 17 1 -0.002125815 0.001300206 0.006646676 18 1 -0.000074502 0.006394769 -0.003288355 19 1 0.003704404 -0.003176692 0.006654116 20 1 -0.000686058 -0.005371896 -0.004874226 21 1 0.002448531 -0.005297366 -0.000477678 22 1 -0.001630254 -0.005349127 -0.000266489 23 1 -0.002106391 -0.001042756 0.006715755 24 1 -0.000038104 -0.006554864 -0.003067812 25 1 -0.005859480 -0.000213036 -0.009911580 ------------------------------------------------------------------- Cartesian Forces: Max 0.024749766 RMS 0.007143249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017511838 RMS 0.006193679 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00860 0.00918 0.01084 0.01237 0.01570 Eigenvalues --- 0.01594 0.01868 0.01913 0.02022 0.02101 Eigenvalues --- 0.02638 0.02957 0.03276 0.03858 0.04240 Eigenvalues --- 0.04387 0.04470 0.05605 0.05855 0.05907 Eigenvalues --- 0.05922 0.06949 0.09538 0.09547 0.09711 Eigenvalues --- 0.09755 0.09791 0.09913 0.10115 0.10234 Eigenvalues --- 0.11211 0.11344 0.14780 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.17662 0.18094 0.19006 Eigenvalues --- 0.21680 0.21689 0.22009 0.23116 0.27595 Eigenvalues --- 0.29459 0.29818 0.30473 0.31005 0.31572 Eigenvalues --- 0.32265 0.32282 0.32299 0.32307 0.32311 Eigenvalues --- 0.32315 0.32395 0.32450 0.32459 0.33100 Eigenvalues --- 0.33178 0.33423 0.34017 0.34161 0.34163 Eigenvalues --- 0.34284 0.34301 0.56158 0.56926 RFO step: Lambda=-3.43584963D-02 EMin= 8.60402911D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.09583681 RMS(Int)= 0.00587058 Iteration 2 RMS(Cart)= 0.00624307 RMS(Int)= 0.00080250 Iteration 3 RMS(Cart)= 0.00003482 RMS(Int)= 0.00080221 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81256 0.01259 0.00000 0.03570 0.03538 2.84793 R2 2.51442 0.00349 0.00000 0.00862 0.00801 2.52243 R3 2.06826 -0.00410 0.00000 -0.01047 -0.01047 2.05779 R4 2.80729 0.01673 0.00000 0.03703 0.03705 2.84434 R5 2.51064 0.00690 0.00000 0.00417 0.00421 2.51485 R6 2.07055 -0.00482 0.00000 -0.01235 -0.01235 2.05820 R7 2.84144 0.01480 0.00000 0.04581 0.04579 2.88723 R8 2.10285 -0.00717 0.00000 -0.01931 -0.01931 2.08354 R9 2.10331 -0.00737 0.00000 -0.01987 -0.01987 2.08343 R10 2.86654 -0.00032 0.00000 0.00595 0.00366 2.87020 R11 2.85185 0.01454 0.00000 0.03737 0.03765 2.88951 R12 2.85635 0.00953 0.00000 0.02591 0.02735 2.88369 R13 2.84113 0.01489 0.00000 0.04601 0.04600 2.88713 R14 2.85178 0.01457 0.00000 0.03743 0.03772 2.88949 R15 2.85646 0.00954 0.00000 0.02592 0.02735 2.88382 R16 2.10271 -0.00639 0.00000 -0.01721 -0.01721 2.08550 R17 2.10012 -0.00716 0.00000 -0.01921 -0.01921 2.08091 R18 2.80722 0.01673 0.00000 0.03706 0.03708 2.84429 R19 2.10361 -0.00746 0.00000 -0.02011 -0.02011 2.08351 R20 2.10300 -0.00721 0.00000 -0.01941 -0.01941 2.08359 R21 2.07059 -0.00484 0.00000 -0.01239 -0.01239 2.05819 R22 2.81250 0.01260 0.00000 0.03571 0.03538 2.84788 R23 2.06854 -0.00420 0.00000 -0.01071 -0.01071 2.05783 R24 2.10278 -0.00642 0.00000 -0.01728 -0.01728 2.08550 R25 2.10028 -0.00721 0.00000 -0.01933 -0.01933 2.08095 R26 3.36733 0.00992 0.00000 0.03078 0.03078 3.39811 R27 2.07301 -0.01004 0.00000 -0.02582 -0.02582 2.04719 A1 2.14022 -0.00412 0.00000 -0.00942 -0.00990 2.13032 A2 2.02584 0.00589 0.00000 0.02368 0.02392 2.04976 A3 2.11687 -0.00177 0.00000 -0.01426 -0.01402 2.10285 A4 2.17126 -0.00347 0.00000 -0.01337 -0.01398 2.15728 A5 2.00709 0.00517 0.00000 0.02371 0.02397 2.03106 A6 2.10481 -0.00170 0.00000 -0.01024 -0.00998 2.09483 A7 1.98554 0.00538 0.00000 0.04470 0.04323 2.02877 A8 1.92045 0.00100 0.00000 0.01545 0.01411 1.93456 A9 1.88940 -0.00263 0.00000 -0.02602 -0.02506 1.86434 A10 1.89676 0.00052 0.00000 0.01670 0.01568 1.91244 A11 1.93008 -0.00544 0.00000 -0.05223 -0.05170 1.87838 A12 1.83578 0.00082 0.00000 -0.00229 -0.00214 1.83364 A13 2.08943 -0.00094 0.00000 -0.01366 -0.01371 2.07572 A14 1.97859 0.00266 0.00000 -0.00107 -0.00166 1.97693 A15 2.07801 0.00843 0.00000 0.07159 0.07196 2.14998 A16 2.06019 -0.00316 0.00000 -0.00775 -0.00802 2.05217 A17 2.03899 -0.00993 0.00000 -0.04949 -0.04958 1.98941 A18 2.08921 -0.00093 0.00000 -0.01356 -0.01361 2.07559 A19 2.06008 -0.00314 0.00000 -0.00765 -0.00792 2.05216 A20 1.97891 0.00263 0.00000 -0.00126 -0.00184 1.97707 A21 2.07785 0.00845 0.00000 0.07167 0.07204 2.14989 A22 2.03901 -0.00992 0.00000 -0.04948 -0.04957 1.98944 A23 1.96363 0.00823 0.00000 0.02631 0.02682 1.99045 A24 1.89201 -0.00089 0.00000 0.00030 0.00036 1.89237 A25 1.93418 -0.00274 0.00000 -0.00236 -0.00272 1.93146 A26 1.92573 -0.00509 0.00000 -0.02803 -0.02809 1.89764 A27 1.90784 -0.00132 0.00000 0.00227 0.00186 1.90970 A28 1.83622 0.00125 0.00000 -0.00082 -0.00083 1.83538 A29 1.98584 0.00533 0.00000 0.04453 0.04306 2.02890 A30 1.93003 -0.00543 0.00000 -0.05216 -0.05163 1.87840 A31 1.89679 0.00054 0.00000 0.01671 0.01569 1.91248 A32 1.88940 -0.00262 0.00000 -0.02599 -0.02504 1.86436 A33 1.92038 0.00101 0.00000 0.01546 0.01412 1.93450 A34 1.83552 0.00082 0.00000 -0.00223 -0.00207 1.83345 A35 2.17118 -0.00345 0.00000 -0.01329 -0.01390 2.15729 A36 2.10463 -0.00168 0.00000 -0.01013 -0.00987 2.09476 A37 2.00735 0.00512 0.00000 0.02352 0.02377 2.03112 A38 2.14036 -0.00414 0.00000 -0.00949 -0.00997 2.13039 A39 2.11672 -0.00175 0.00000 -0.01417 -0.01393 2.10279 A40 2.02585 0.00589 0.00000 0.02366 0.02390 2.04975 A41 1.96366 0.00822 0.00000 0.02629 0.02679 1.99045 A42 1.92571 -0.00508 0.00000 -0.02799 -0.02806 1.89766 A43 1.90759 -0.00130 0.00000 0.00243 0.00202 1.90961 A44 1.89218 -0.00089 0.00000 0.00022 0.00029 1.89246 A45 1.93417 -0.00275 0.00000 -0.00239 -0.00275 1.93142 A46 1.83630 0.00124 0.00000 -0.00089 -0.00090 1.83541 A47 2.04746 0.01750 0.00000 0.11288 0.10986 2.15733 A48 2.14641 -0.00343 0.00000 -0.05076 -0.05145 2.09496 A49 2.04730 0.01751 0.00000 0.11296 0.10994 2.15724 A50 2.14638 -0.00343 0.00000 -0.05073 -0.05142 2.09496 A51 1.90194 -0.01527 0.00000 -0.07012 -0.06740 1.83455 D1 -0.51666 0.00129 0.00000 0.01698 0.01682 -0.49984 D2 1.61787 -0.00037 0.00000 -0.00103 -0.00101 1.61686 D3 -2.65854 -0.00088 0.00000 -0.00313 -0.00328 -2.66182 D4 2.64899 0.00146 0.00000 0.01716 0.01708 2.66607 D5 -1.49966 -0.00021 0.00000 -0.00085 -0.00075 -1.50042 D6 0.50711 -0.00072 0.00000 -0.00295 -0.00302 0.50409 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -3.11617 0.00007 0.00000 -0.00035 -0.00028 -3.11645 D9 3.11632 -0.00007 0.00000 0.00032 0.00026 3.11657 D10 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D11 0.29123 -0.00370 0.00000 -0.06662 -0.06730 0.22393 D12 2.42412 0.00154 0.00000 -0.00162 -0.00162 2.42249 D13 -1.86165 0.00160 0.00000 -0.01051 -0.01070 -1.87235 D14 -2.85842 -0.00369 0.00000 -0.05207 -0.05247 -2.91089 D15 -0.72553 0.00155 0.00000 0.01293 0.01321 -0.71232 D16 1.27189 0.00160 0.00000 0.00404 0.00413 1.27602 D17 -0.00030 0.00001 0.00000 0.00009 0.00009 -0.00022 D18 3.13309 0.00004 0.00000 0.01549 0.01552 -3.13458 D19 -3.13341 -0.00003 0.00000 -0.01538 -0.01541 3.13437 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 -0.27620 0.00298 0.00000 0.06262 0.06333 -0.21286 D22 -2.83729 0.00640 0.00000 0.10273 0.10341 -2.73388 D23 0.94369 0.00846 0.00000 0.09126 0.09074 1.03442 D24 -2.42211 -0.00240 0.00000 -0.00052 -0.00041 -2.42252 D25 1.29998 0.00101 0.00000 0.03959 0.03967 1.33965 D26 -1.20223 0.00308 0.00000 0.02812 0.02700 -1.17523 D27 1.85434 -0.00071 0.00000 0.02129 0.02150 1.87584 D28 -0.70675 0.00271 0.00000 0.06141 0.06157 -0.64518 D29 3.07423 0.00477 0.00000 0.04994 0.04890 3.12313 D30 0.00013 -0.00001 0.00000 -0.00005 -0.00005 0.00008 D31 -2.53452 0.00165 0.00000 0.03990 0.03982 -2.49470 D32 2.53470 -0.00166 0.00000 -0.03998 -0.03990 2.49480 D33 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D34 3.06233 -0.00331 0.00000 -0.05649 -0.05634 3.00600 D35 0.94696 -0.00419 0.00000 -0.05501 -0.05474 0.89222 D36 -1.06424 -0.00208 0.00000 -0.03957 -0.03929 -1.10353 D37 0.49078 -0.00070 0.00000 -0.01493 -0.01476 0.47602 D38 -1.62459 -0.00159 0.00000 -0.01345 -0.01316 -1.63775 D39 2.64740 0.00052 0.00000 0.00199 0.00228 2.64968 D40 -0.70349 0.00168 0.00000 0.00130 0.00075 -0.70274 D41 -2.81886 0.00080 0.00000 0.00279 0.00235 -2.81651 D42 1.45313 0.00291 0.00000 0.01823 0.01780 1.47092 D43 -0.03573 0.01595 0.00000 0.12915 0.13134 0.09561 D44 2.41595 0.00883 0.00000 0.09399 0.09211 2.50806 D45 -2.51642 0.01331 0.00000 0.09806 0.10113 -2.41530 D46 -0.06475 0.00620 0.00000 0.06290 0.06189 -0.00285 D47 0.27594 -0.00298 0.00000 -0.06255 -0.06326 0.21267 D48 -1.85478 0.00072 0.00000 -0.02118 -0.02138 -1.87616 D49 2.42199 0.00240 0.00000 0.00052 0.00040 2.42239 D50 2.83698 -0.00638 0.00000 -0.10261 -0.10328 2.73370 D51 0.70626 -0.00269 0.00000 -0.06124 -0.06140 0.64486 D52 -1.30015 -0.00101 0.00000 -0.03954 -0.03962 -1.33977 D53 -0.94371 -0.00846 0.00000 -0.09124 -0.09072 -1.03443 D54 -3.07443 -0.00477 0.00000 -0.04987 -0.04884 -3.12326 D55 1.20234 -0.00308 0.00000 -0.02817 -0.02706 1.17529 D56 -0.49084 0.00070 0.00000 0.01497 0.01480 -0.47604 D57 1.62474 0.00158 0.00000 0.01340 0.01312 1.63786 D58 -2.64729 -0.00052 0.00000 -0.00200 -0.00229 -2.64958 D59 -3.06230 0.00330 0.00000 0.05647 0.05632 -3.00598 D60 -0.94672 0.00418 0.00000 0.05491 0.05464 -0.89208 D61 1.06444 0.00207 0.00000 0.03951 0.03923 1.10367 D62 0.70332 -0.00168 0.00000 -0.00122 -0.00068 0.70265 D63 2.81890 -0.00080 0.00000 -0.00279 -0.00236 2.81654 D64 -1.45313 -0.00291 0.00000 -0.01819 -0.01777 -1.47090 D65 0.03523 -0.01593 0.00000 -0.12894 -0.13114 -0.09591 D66 -2.41612 -0.00883 0.00000 -0.09397 -0.09209 -2.50821 D67 2.51632 -0.01332 0.00000 -0.09804 -0.10111 2.41521 D68 0.06497 -0.00621 0.00000 -0.06307 -0.06206 0.00291 D69 -0.29082 0.00370 0.00000 0.06654 0.06721 -0.22361 D70 2.85857 0.00369 0.00000 0.05204 0.05243 2.91100 D71 1.86219 -0.00160 0.00000 0.01041 0.01060 1.87279 D72 -1.27161 -0.00160 0.00000 -0.00409 -0.00418 -1.27579 D73 -2.42391 -0.00153 0.00000 0.00162 0.00162 -2.42229 D74 0.72547 -0.00154 0.00000 -0.01288 -0.01316 0.71232 D75 0.51669 -0.00130 0.00000 -0.01703 -0.01688 0.49982 D76 -1.61794 0.00037 0.00000 0.00100 0.00098 -1.61697 D77 2.65827 0.00089 0.00000 0.00324 0.00338 2.66165 D78 -2.64907 -0.00146 0.00000 -0.01718 -0.01710 -2.66617 D79 1.49948 0.00021 0.00000 0.00085 0.00076 1.50024 D80 -0.50749 0.00073 0.00000 0.00309 0.00316 -0.50433 Item Value Threshold Converged? Maximum Force 0.017512 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.612789 0.001800 NO RMS Displacement 0.096912 0.001200 NO Predicted change in Energy=-2.190753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248153 -0.676231 -0.430934 2 6 0 -6.306175 -0.677913 -0.127901 3 6 0 -5.051766 -1.509257 -0.156773 4 6 0 -3.740847 -0.762651 0.084920 5 6 0 -3.743754 0.755883 0.054361 6 6 0 -2.521329 -1.480081 -0.494820 7 6 0 -5.057565 1.486949 -0.216972 8 6 0 -6.308743 0.652613 -0.154755 9 6 0 -1.250746 0.658306 -0.457816 10 6 0 -2.526954 1.454049 -0.553891 11 6 0 -3.450045 0.023084 1.360335 12 17 0 -4.547126 0.049737 2.784845 13 1 0 -0.309337 -1.226001 -0.384500 14 1 0 -7.247231 -1.223777 -0.075939 15 1 0 -5.127663 -2.358301 0.542520 16 1 0 -4.995444 -1.967059 -1.158155 17 1 0 -2.724820 -1.727794 -1.550829 18 1 0 -2.393742 -2.450765 0.009238 19 1 0 -5.002933 1.904591 -1.235890 20 1 0 -5.136923 2.363104 0.447673 21 1 0 -7.251938 1.196425 -0.124779 22 1 0 -0.314025 1.213102 -0.433720 23 1 0 -2.731356 1.658404 -1.618967 24 1 0 -2.403111 2.444665 -0.089173 25 1 0 -2.449072 0.033317 1.774521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.067092 0.000000 3 C 3.903405 1.505161 0.000000 4 C 2.546978 2.575535 1.527857 0.000000 5 C 2.917960 2.941937 2.624183 1.518844 0.000000 6 C 1.507062 3.886278 2.553084 1.529061 2.606810 7 C 4.385972 2.500717 2.996817 2.624040 1.527802 8 C 5.239434 1.330799 2.500736 2.941854 2.575570 9 C 1.334810 5.239435 4.385967 2.917924 2.546946 10 C 2.487678 4.359958 3.913254 2.606793 1.529054 11 C 2.923357 3.296016 2.686112 1.525985 1.526050 12 Cl 4.663848 3.479629 3.367230 2.932516 2.932505 13 H 1.088934 6.027296 4.756335 3.494325 3.989447 14 H 6.034465 1.089153 2.215423 3.540232 4.026212 15 H 4.339075 2.159180 1.102563 2.163043 3.442622 16 H 4.029551 2.107447 1.102506 2.137720 3.232853 17 H 2.130844 3.994130 2.721365 2.153947 3.127862 18 H 2.157568 4.297550 2.824727 2.161052 3.479534 19 H 4.626767 3.097645 3.580676 3.232890 2.137711 20 H 5.013186 3.308507 3.920177 3.442522 2.163047 21 H 6.296507 2.099433 3.487477 4.026129 3.540271 22 H 2.107648 6.290892 5.471209 3.989448 3.494326 23 H 3.010288 4.523382 4.190035 3.127908 2.153955 24 H 3.345253 4.998590 4.759564 3.479471 2.160997 25 H 2.609539 4.359163 3.589352 2.270902 2.270959 6 7 8 9 10 6 C 0.000000 7 C 3.913177 0.000000 8 C 4.359877 1.505136 0.000000 9 C 2.487659 3.903399 5.067071 0.000000 10 C 2.934729 2.553152 3.886327 1.507032 0.000000 11 C 2.561956 2.686060 3.296052 2.923371 2.562034 12 Cl 4.147335 3.367051 3.479655 4.663831 4.147329 13 H 2.229268 5.471182 6.290854 2.107662 3.482698 14 H 4.751347 3.487487 2.099479 6.296499 5.447954 15 H 2.939442 3.920164 3.308586 5.013090 4.743396 16 H 2.607375 3.580482 3.097458 4.626638 4.261755 17 H 1.103597 4.189922 4.523258 3.010157 3.340234 18 H 1.101172 4.759486 4.998507 3.345280 3.947458 19 H 4.261871 1.102544 2.107474 4.029582 2.607409 20 H 4.743384 1.102587 2.159134 4.339195 2.939634 21 H 5.447868 2.215441 1.089150 6.034467 4.751419 22 H 3.482694 4.756379 6.027322 1.088956 2.229249 23 H 3.340345 2.721440 3.994150 2.130885 1.103598 24 H 3.947424 2.824832 4.297640 2.157527 1.101191 25 H 2.728644 3.589335 4.359208 2.609583 2.728745 11 12 13 14 15 11 C 0.000000 12 Cl 1.798200 0.000000 13 H 3.803776 5.443446 0.000000 14 H 4.246901 4.134790 6.944752 0.000000 15 H 3.025593 3.341210 5.035646 2.482379 0.000000 16 H 3.562544 4.451482 4.807006 2.606568 1.750099 17 H 3.473673 5.027771 2.728860 4.783464 3.248585 18 H 3.010177 4.312025 2.449453 5.006905 2.786980 19 H 3.562572 4.451354 5.705726 4.021076 4.620666 20 H 3.025591 3.340943 6.072872 4.194435 4.722366 21 H 4.246962 4.134830 7.357670 2.420699 4.194509 22 H 3.803866 5.443502 2.439604 7.357698 6.072814 23 H 3.473763 5.027762 3.963568 5.575036 5.152497 24 H 3.010183 4.311897 4.236142 6.076441 5.557940 25 H 1.083329 2.328702 3.290246 5.294036 3.796381 16 17 18 19 20 16 H 0.000000 17 H 2.316717 0.000000 18 H 2.892340 1.751031 0.000000 19 H 3.872437 4.299210 5.227556 0.000000 20 H 4.620498 5.152446 5.557931 1.750021 0.000000 21 H 4.020853 5.574897 6.076349 2.606548 2.482364 22 H 5.705603 3.963424 4.236195 4.807025 5.035842 23 H 4.299119 3.386890 4.432866 2.316769 3.248747 24 H 5.227449 4.432759 4.896428 2.892354 2.787218 25 H 4.368764 3.772996 3.047941 4.368804 3.796443 21 22 23 24 25 21 H 0.000000 22 H 6.944808 0.000000 23 H 4.783480 2.728844 0.000000 24 H 5.007045 2.449437 1.751063 0.000000 25 H 5.294118 3.290387 3.773109 3.047961 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 -2.758434 -0.073527 0.667427 2 6 0 2.122568 1.287071 0.665208 3 6 0 0.923196 0.922384 1.498287 4 6 0 -0.234048 0.252238 0.759344 5 6 0 -0.234067 0.251954 -0.759500 6 6 0 -1.579253 0.417384 1.467284 7 6 0 0.923249 0.921754 -1.498530 8 6 0 2.122546 1.286902 -0.665591 9 6 0 -2.758423 -0.073740 -0.667383 10 6 0 -1.579291 0.416862 -1.467446 11 6 0 -0.090013 -1.063676 0.000232 12 17 0 1.411215 -2.053544 0.000311 13 1 0 -3.633563 -0.412219 1.219890 14 1 0 3.026671 1.555209 1.210144 15 1 0 1.218628 0.302902 2.361193 16 1 0 0.541732 1.859721 1.935784 17 1 0 -1.731858 1.486795 1.693113 18 1 0 -1.540357 -0.081391 2.448248 19 1 0 0.541813 1.858855 -1.936653 20 1 0 1.218832 0.301935 -2.361173 21 1 0 3.026666 1.554910 -1.210555 22 1 0 -3.633621 -0.412540 -1.219713 23 1 0 -1.731849 1.486175 -1.693777 24 1 0 -1.540388 -0.082405 -2.448180 25 1 0 -0.901524 -1.781347 0.000395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1777853 0.7363775 0.6749698 Standard basis: 6-31G(d,p) (6D, 7F) There are 249 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 249 basis functions, 451 primitive gaussians, 249 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 807.1449949418 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628231. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.149171300 A.U. after 15 cycles Convg = 0.6496D-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 0.001170277 -0.001913159 -0.001453692 2 6 0.000700382 -0.001677396 0.004232914 3 6 -0.000390523 -0.002521830 0.001826645 4 6 0.005484687 0.000460762 0.003015531 5 6 0.005492701 -0.000374672 0.003049628 6 6 0.002109466 -0.004469769 -0.001973891 7 6 -0.000411196 0.002667140 0.001690983 8 6 0.000687597 0.001825090 0.004178754 9 6 0.001200295 0.001857360 -0.001538742 10 6 0.002072070 0.004417794 -0.002133293 11 6 -0.018676443 -0.000059882 -0.002095803 12 17 -0.003457983 -0.000070412 -0.003032352 13 1 -0.000526052 0.000903610 -0.000094321 14 1 0.000779418 0.000517980 -0.001152282 15 1 -0.001006315 0.002575936 -0.000469553 16 1 0.002321406 -0.000780867 0.001354506 17 1 -0.000585974 0.000076089 0.001228561 18 1 0.000336648 0.001698071 -0.000023284 19 1 0.002317657 0.000826172 0.001334791 20 1 -0.000993154 -0.002610195 -0.000363623 21 1 0.000785059 -0.000551825 -0.001127802 22 1 -0.000535360 -0.000912417 -0.000053039 23 1 -0.000582456 -0.000030788 0.001231433 24 1 0.000344958 -0.001701465 0.000033292 25 1 0.001362834 -0.000151327 -0.007665360 ------------------------------------------------------------------- Cartesian Forces: Max 0.018676443 RMS 0.003044957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009101223 RMS 0.002481564 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-2.19D-02 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.16D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.00912 0.01071 0.01220 0.01551 Eigenvalues --- 0.01593 0.01849 0.01903 0.02003 0.02090 Eigenvalues --- 0.02858 0.02864 0.03183 0.03786 0.04094 Eigenvalues --- 0.04386 0.04388 0.05689 0.05886 0.05891 Eigenvalues --- 0.05915 0.08098 0.09486 0.09702 0.09739 Eigenvalues --- 0.09905 0.09996 0.10258 0.10328 0.10542 Eigenvalues --- 0.11544 0.11556 0.15628 0.15993 0.15994 Eigenvalues --- 0.16000 0.16152 0.17559 0.17936 0.20310 Eigenvalues --- 0.21074 0.21766 0.22011 0.25241 0.27575 Eigenvalues --- 0.29475 0.29735 0.30534 0.30682 0.31777 Eigenvalues --- 0.32102 0.32271 0.32296 0.32303 0.32313 Eigenvalues --- 0.32328 0.32426 0.32451 0.32455 0.33031 Eigenvalues --- 0.33254 0.33921 0.34124 0.34162 0.34260 Eigenvalues --- 0.34294 0.34593 0.56192 0.56975 RFO step: Lambda=-3.08723841D-03 EMin= 8.75199059D-03 Quartic linear search produced a step of -0.20954. Iteration 1 RMS(Cart)= 0.03366614 RMS(Int)= 0.00052768 Iteration 2 RMS(Cart)= 0.00066002 RMS(Int)= 0.00021326 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84793 0.00084 -0.00741 0.01209 0.00476 2.85269 R2 2.52243 0.00170 -0.00168 0.00427 0.00273 2.52515 R3 2.05779 -0.00092 0.00219 -0.00523 -0.00303 2.05475 R4 2.84434 -0.00032 -0.00776 0.01212 0.00430 2.84865 R5 2.51485 0.00270 -0.00088 0.00659 0.00561 2.52046 R6 2.05820 -0.00099 0.00259 -0.00596 -0.00337 2.05483 R7 2.88723 -0.00337 -0.00959 0.00385 -0.00570 2.88153 R8 2.08354 -0.00221 0.00405 -0.01111 -0.00707 2.07647 R9 2.08343 -0.00079 0.00416 -0.00786 -0.00370 2.07973 R10 2.87020 0.00325 -0.00077 0.01469 0.01405 2.88425 R11 2.88951 0.00384 -0.00789 0.02123 0.01327 2.90278 R12 2.88369 -0.00858 -0.00573 -0.01711 -0.02293 2.86077 R13 2.88713 -0.00335 -0.00964 0.00397 -0.00563 2.88150 R14 2.88949 0.00384 -0.00790 0.02125 0.01328 2.90277 R15 2.88382 -0.00859 -0.00573 -0.01717 -0.02299 2.86082 R16 2.08550 -0.00108 0.00361 -0.00775 -0.00415 2.08135 R17 2.08091 -0.00147 0.00402 -0.00929 -0.00526 2.07565 R18 2.84429 -0.00031 -0.00777 0.01214 0.00432 2.84862 R19 2.08351 -0.00081 0.00421 -0.00798 -0.00377 2.07974 R20 2.08359 -0.00222 0.00407 -0.01117 -0.00710 2.07649 R21 2.05819 -0.00099 0.00260 -0.00597 -0.00337 2.05482 R22 2.84788 0.00085 -0.00741 0.01212 0.00478 2.85266 R23 2.05783 -0.00093 0.00224 -0.00533 -0.00309 2.05474 R24 2.08550 -0.00108 0.00362 -0.00778 -0.00416 2.08134 R25 2.08095 -0.00148 0.00405 -0.00935 -0.00530 2.07565 R26 3.39811 -0.00030 -0.00645 0.00828 0.00183 3.39994 R27 2.04719 -0.00167 0.00541 -0.01157 -0.00616 2.04104 A1 2.13032 0.00034 0.00207 0.00316 0.00508 2.13540 A2 2.04976 0.00035 -0.00501 0.00648 0.00149 2.05125 A3 2.10285 -0.00069 0.00294 -0.00931 -0.00634 2.09650 A4 2.15728 0.00149 0.00293 0.00320 0.00620 2.16348 A5 2.03106 -0.00069 -0.00502 0.00357 -0.00156 2.02949 A6 2.09483 -0.00081 0.00209 -0.00667 -0.00469 2.09014 A7 2.02877 -0.00324 -0.00906 -0.00483 -0.01352 2.01525 A8 1.93456 -0.00083 -0.00296 -0.00715 -0.00998 1.92458 A9 1.86434 0.00372 0.00525 0.01881 0.02389 1.88823 A10 1.91244 0.00220 -0.00329 0.00606 0.00282 1.91526 A11 1.87838 -0.00126 0.01083 -0.01554 -0.00480 1.87358 A12 1.83364 -0.00030 0.00045 0.00349 0.00396 1.83760 A13 2.07572 0.00187 0.00287 0.00328 0.00616 2.08188 A14 1.97693 -0.00041 0.00035 0.00668 0.00702 1.98395 A15 2.14998 -0.00848 -0.01508 -0.02880 -0.04361 2.10636 A16 2.05217 -0.00051 0.00168 -0.00044 0.00113 2.05330 A17 1.98941 0.00910 0.01039 0.01874 0.02907 2.01848 A18 2.07559 0.00187 0.00285 0.00337 0.00624 2.08183 A19 2.05216 -0.00051 0.00166 -0.00039 0.00115 2.05331 A20 1.97707 -0.00042 0.00039 0.00657 0.00694 1.98401 A21 2.14989 -0.00848 -0.01510 -0.02877 -0.04360 2.10629 A22 1.98944 0.00910 0.01039 0.01874 0.02906 2.01851 A23 1.99045 0.00080 -0.00562 0.01704 0.01099 2.00144 A24 1.89237 -0.00005 -0.00007 -0.00226 -0.00217 1.89020 A25 1.93146 -0.00024 0.00057 -0.00233 -0.00168 1.92978 A26 1.89764 -0.00118 0.00589 -0.01798 -0.01206 1.88558 A27 1.90970 0.00028 -0.00039 0.00261 0.00245 1.91215 A28 1.83538 0.00033 0.00017 0.00122 0.00135 1.83674 A29 2.02890 -0.00325 -0.00902 -0.00495 -0.01360 2.01530 A30 1.87840 -0.00126 0.01082 -0.01551 -0.00479 1.87361 A31 1.91248 0.00220 -0.00329 0.00605 0.00280 1.91529 A32 1.86436 0.00372 0.00525 0.01882 0.02390 1.88827 A33 1.93450 -0.00083 -0.00296 -0.00713 -0.00996 1.92454 A34 1.83345 -0.00030 0.00043 0.00359 0.00404 1.83749 A35 2.15729 0.00150 0.00291 0.00324 0.00622 2.16351 A36 2.09476 -0.00080 0.00207 -0.00660 -0.00464 2.09012 A37 2.03112 -0.00070 -0.00498 0.00346 -0.00163 2.02949 A38 2.13039 0.00033 0.00209 0.00311 0.00504 2.13543 A39 2.10279 -0.00068 0.00292 -0.00925 -0.00630 2.09649 A40 2.04975 0.00036 -0.00501 0.00647 0.00149 2.05123 A41 1.99045 0.00079 -0.00561 0.01703 0.01098 2.00144 A42 1.89766 -0.00118 0.00588 -0.01798 -0.01206 1.88559 A43 1.90961 0.00029 -0.00042 0.00271 0.00251 1.91213 A44 1.89246 -0.00005 -0.00006 -0.00232 -0.00222 1.89025 A45 1.93142 -0.00024 0.00058 -0.00233 -0.00167 1.92975 A46 1.83541 0.00033 0.00019 0.00118 0.00133 1.83673 A47 2.15733 -0.00022 -0.02302 0.01708 -0.00492 2.15241 A48 2.09496 -0.00711 0.01078 -0.03525 -0.02460 2.07036 A49 2.15724 -0.00022 -0.02304 0.01713 -0.00488 2.15236 A50 2.09496 -0.00711 0.01077 -0.03524 -0.02460 2.07035 A51 1.83455 0.00689 0.01412 0.01615 0.02966 1.86421 D1 -0.49984 0.00117 -0.00352 0.04169 0.03839 -0.46145 D2 1.61686 0.00015 0.00021 0.02831 0.02862 1.64548 D3 -2.66182 0.00039 0.00069 0.02722 0.02809 -2.63372 D4 2.66607 0.00079 -0.00358 0.02646 0.02297 2.68904 D5 -1.50042 -0.00023 0.00016 0.01309 0.01319 -1.48722 D6 0.50409 0.00001 0.00063 0.01199 0.01267 0.51676 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D8 -3.11645 -0.00041 0.00006 -0.01595 -0.01597 -3.13242 D9 3.11657 0.00041 -0.00005 0.01591 0.01593 3.13250 D10 0.00010 0.00000 0.00001 -0.00005 -0.00004 0.00005 D11 0.22393 -0.00079 0.01410 -0.00892 0.00520 0.22913 D12 2.42249 -0.00115 0.00034 -0.01082 -0.01044 2.41206 D13 -1.87235 0.00012 0.00224 0.00008 0.00235 -1.87000 D14 -2.91089 -0.00083 0.01099 -0.02530 -0.01434 -2.92523 D15 -0.71232 -0.00120 -0.00277 -0.02721 -0.02998 -0.74230 D16 1.27602 0.00008 -0.00087 -0.01630 -0.01719 1.25883 D17 -0.00022 0.00000 -0.00002 0.00011 0.00010 -0.00012 D18 -3.13458 -0.00005 -0.00325 -0.01699 -0.02019 3.12842 D19 3.13437 0.00005 0.00323 0.01711 0.02029 -3.12853 D20 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D21 -0.21286 0.00074 -0.01327 0.00848 -0.00483 -0.21769 D22 -2.73388 -0.00048 -0.02167 -0.00602 -0.02780 -2.76168 D23 1.03442 -0.00435 -0.01901 -0.00829 -0.02745 1.00698 D24 -2.42252 0.00258 0.00009 0.01691 0.01709 -2.40543 D25 1.33965 0.00135 -0.00831 0.00241 -0.00588 1.33377 D26 -1.17523 -0.00251 -0.00566 0.00014 -0.00553 -1.18076 D27 1.87584 0.00249 -0.00450 0.01797 0.01357 1.88941 D28 -0.64518 0.00127 -0.01290 0.00347 -0.00940 -0.65458 D29 3.12313 -0.00260 -0.01025 0.00120 -0.00905 3.11408 D30 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00008 D31 -2.49470 -0.00136 -0.00834 -0.01768 -0.02602 -2.52072 D32 2.49480 0.00136 0.00836 0.01766 0.02602 2.52082 D33 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D34 3.00600 0.00076 0.01180 -0.02483 -0.01306 2.99293 D35 0.89222 0.00115 0.01147 -0.02021 -0.00876 0.88347 D36 -1.10353 0.00124 0.00823 -0.01333 -0.00516 -1.10868 D37 0.47602 -0.00135 0.00309 -0.04049 -0.03751 0.43851 D38 -1.63775 -0.00096 0.00276 -0.03587 -0.03320 -1.67095 D39 2.64968 -0.00087 -0.00048 -0.02899 -0.02960 2.62008 D40 -0.70274 -0.00195 -0.00016 -0.04014 -0.04004 -0.74278 D41 -2.81651 -0.00156 -0.00049 -0.03553 -0.03573 -2.85224 D42 1.47092 -0.00147 -0.00373 -0.02864 -0.03213 1.43879 D43 0.09561 -0.00249 -0.02752 0.00899 -0.01930 0.07631 D44 2.50806 -0.00070 -0.01930 0.01100 -0.00814 2.49991 D45 -2.41530 -0.00330 -0.02119 0.01069 -0.01129 -2.42658 D46 -0.00285 -0.00151 -0.01297 0.01270 -0.00013 -0.00298 D47 0.21267 -0.00074 0.01326 -0.00844 0.00485 0.21752 D48 -1.87616 -0.00248 0.00448 -0.01789 -0.01352 -1.88968 D49 2.42239 -0.00258 -0.00008 -0.01696 -0.01714 2.40525 D50 2.73370 0.00049 0.02164 0.00611 0.02787 2.76156 D51 0.64486 -0.00126 0.01287 -0.00333 0.00950 0.65436 D52 -1.33977 -0.00135 0.00830 -0.00240 0.00588 -1.33389 D53 -1.03443 0.00434 0.01901 0.00822 0.02738 -1.00705 D54 -3.12326 0.00260 0.01023 -0.00123 0.00901 -3.11425 D55 1.17529 0.00250 0.00567 -0.00030 0.00538 1.18067 D56 -0.47604 0.00135 -0.00310 0.04050 0.03751 -0.43852 D57 1.63786 0.00095 -0.00275 0.03581 0.03314 1.67101 D58 -2.64958 0.00086 0.00048 0.02893 0.02954 -2.62003 D59 -3.00598 -0.00076 -0.01180 0.02477 0.01301 -2.99297 D60 -0.89208 -0.00116 -0.01145 0.02008 0.00864 -0.88344 D61 1.10367 -0.00125 -0.00822 0.01320 0.00504 1.10871 D62 0.70265 0.00195 0.00014 0.04021 0.04010 0.74274 D63 2.81654 0.00156 0.00049 0.03552 0.03573 2.85227 D64 -1.47090 0.00147 0.00372 0.02864 0.03213 -1.43877 D65 -0.09591 0.00250 0.02748 -0.00876 0.01949 -0.07642 D66 -2.50821 0.00070 0.01930 -0.01087 0.00827 -2.49994 D67 2.41521 0.00330 0.02119 -0.01066 0.01131 2.42653 D68 0.00291 0.00151 0.01300 -0.01277 0.00009 0.00301 D69 -0.22361 0.00079 -0.01408 0.00878 -0.00532 -0.22893 D70 2.91100 0.00083 -0.01099 0.02526 0.01431 2.92530 D71 1.87279 -0.00013 -0.00222 -0.00025 -0.00249 1.87030 D72 -1.27579 -0.00008 0.00088 0.01624 0.01714 -1.25865 D73 -2.42229 0.00116 -0.00034 0.01079 0.01040 -2.41189 D74 0.71232 0.00121 0.00276 0.02728 0.03003 0.74235 D75 0.49982 -0.00117 0.00354 -0.04172 -0.03841 0.46141 D76 -1.61697 -0.00015 -0.00020 -0.02830 -0.02860 -1.64556 D77 2.66165 -0.00038 -0.00071 -0.02712 -0.02802 2.63363 D78 -2.66617 -0.00079 0.00358 -0.02643 -0.02294 -2.68910 D79 1.50024 0.00023 -0.00016 -0.01301 -0.01312 1.48712 D80 -0.50433 0.00000 -0.00066 -0.01184 -0.01255 -0.51688 Item Value Threshold Converged? Maximum Force 0.009101 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.248154 0.001800 NO RMS Displacement 0.033647 0.001200 NO Predicted change in Energy=-2.116019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232267 -0.677527 -0.461413 2 6 0 -6.295011 -0.678820 -0.100616 3 6 0 -5.044959 -1.519673 -0.152658 4 6 0 -3.738404 -0.766634 0.073135 5 6 0 -3.741338 0.759335 0.042421 6 6 0 -2.505183 -1.488493 -0.490462 7 6 0 -5.050801 1.497585 -0.213282 8 6 0 -6.297582 0.654674 -0.127476 9 6 0 -1.234859 0.658452 -0.488327 10 6 0 -2.510873 1.462677 -0.549875 11 6 0 -3.511457 0.022664 1.344847 12 17 0 -4.678443 0.048023 2.713975 13 1 0 -0.291033 -1.220739 -0.425573 14 1 0 -7.237129 -1.219401 -0.050083 15 1 0 -5.118725 -2.355716 0.556568 16 1 0 -4.986604 -1.987196 -1.147254 17 1 0 -2.717854 -1.760988 -1.536218 18 1 0 -2.366394 -2.443449 0.034183 19 1 0 -4.994189 1.925171 -1.225793 20 1 0 -5.127922 2.361110 0.461849 21 1 0 -7.241788 1.193195 -0.098670 22 1 0 -0.295737 1.206295 -0.474517 23 1 0 -2.724535 1.692112 -1.605710 24 1 0 -2.375785 2.438469 -0.064041 25 1 0 -2.521927 0.033273 1.777590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.075584 0.000000 3 C 3.916779 1.507438 0.000000 4 C 2.564061 2.564008 1.524839 0.000000 5 C 2.934937 2.934280 2.632748 1.526281 0.000000 6 C 1.509578 3.894912 2.562332 1.536085 2.620072 7 C 4.401577 2.509480 3.017872 2.632699 1.524825 8 C 5.248208 1.333768 2.509478 2.934238 2.564021 9 C 1.336253 5.248215 4.401564 2.934937 2.564041 10 C 2.494621 4.371217 3.933673 2.620077 1.536082 11 C 2.991246 3.213972 2.640635 1.513852 1.513883 12 Cl 4.741903 3.326186 3.287794 2.919140 2.919132 13 H 1.087329 6.037137 4.771127 3.512733 4.005535 14 H 6.043276 1.087367 2.215015 3.530050 4.018023 15 H 4.353982 2.151167 1.098823 2.159670 3.444574 16 H 4.034930 2.125847 1.100548 2.130053 3.241828 17 H 2.129803 4.003510 2.718067 2.149484 3.145100 18 H 2.156465 4.308842 2.839540 2.166942 3.485450 19 H 4.637927 3.120726 3.608482 3.241917 2.130065 20 H 5.026118 3.304488 3.930010 3.444509 2.159680 21 H 6.304405 2.097816 3.491221 4.017978 3.530056 22 H 2.103817 6.299583 5.485399 4.005538 3.512714 23 H 3.025139 4.542567 4.220342 3.145136 2.149487 24 H 3.342898 5.007910 4.774854 3.485432 2.166924 25 H 2.679849 4.274447 3.535985 2.241615 2.241638 6 7 8 9 10 6 C 0.000000 7 C 3.933657 0.000000 8 C 4.371180 1.507423 0.000000 9 C 2.494615 3.916785 5.075568 0.000000 10 C 2.951774 2.562371 3.894926 1.509562 0.000000 11 C 2.581577 2.640593 3.213979 2.991263 2.581623 12 Cl 4.165616 3.287661 3.326181 4.741903 4.165612 13 H 2.231225 5.485411 6.299576 2.103831 3.484804 14 H 4.760006 3.491229 2.097831 6.304414 5.457181 15 H 2.946006 3.930039 3.304553 5.026076 4.754496 16 H 2.614867 3.608341 3.120591 4.637805 4.288091 17 H 1.101403 4.220320 4.542514 3.025069 3.377533 18 H 1.098387 4.774833 5.007868 3.342930 3.952192 19 H 4.288236 1.100551 2.125863 4.034971 2.614884 20 H 4.754482 1.098829 2.151123 4.354058 2.946135 21 H 5.457140 2.214998 1.087364 6.043259 4.760017 22 H 3.484795 4.771134 6.037123 1.087323 2.231197 23 H 3.377594 2.718125 4.003512 2.129819 1.101398 24 H 3.952166 2.839586 4.308879 2.156430 1.098387 25 H 2.731320 3.535956 4.274457 2.679883 2.731376 11 12 13 14 15 11 C 0.000000 12 Cl 1.799170 0.000000 13 H 3.879635 5.542191 0.000000 14 H 4.167635 3.974072 6.956238 0.000000 15 H 2.976808 3.259787 5.055629 2.479289 0.000000 16 H 3.525077 4.375634 4.812138 2.618809 1.748220 17 H 3.480195 5.018025 2.723024 4.788086 3.240006 18 H 3.018398 4.328313 2.452247 5.022893 2.802840 19 H 3.525083 4.375517 5.714610 4.037500 4.638784 20 H 2.976739 3.259521 6.083803 4.186990 4.717786 21 H 4.167643 3.974057 7.365252 2.413089 4.187064 22 H 3.879681 5.542219 2.427532 7.365261 6.083771 23 H 3.480242 5.018014 3.974840 5.591098 5.176147 24 H 3.018415 4.328261 4.226901 6.083821 5.558155 25 H 1.080069 2.351085 3.376886 5.209867 3.733835 16 17 18 19 20 16 H 0.000000 17 H 2.312940 0.000000 18 H 2.910234 1.747980 0.000000 19 H 3.913163 4.343482 5.251446 0.000000 20 H 4.638637 5.176137 5.558123 1.748159 0.000000 21 H 4.037360 5.591040 6.083774 2.618759 2.479241 22 H 5.714472 3.974749 4.226941 4.812135 5.055728 23 H 4.343322 3.453806 4.463225 2.313002 3.240158 24 H 5.251309 4.463156 4.882915 2.910186 2.803000 25 H 4.325696 3.773471 3.032789 4.325698 3.733794 21 22 23 24 25 21 H 0.000000 22 H 6.956224 0.000000 23 H 4.788075 2.722990 0.000000 24 H 5.022937 2.452211 1.747975 0.000000 25 H 5.209881 3.376964 3.773528 3.032809 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 -2.795789 -0.121788 0.668152 2 6 0 2.082844 1.278388 0.666564 3 6 0 0.886682 0.914570 1.508706 4 6 0 -0.258993 0.238858 0.763068 5 6 0 -0.259001 0.238438 -0.763213 6 6 0 -1.614430 0.358786 1.475783 7 6 0 0.886741 0.913655 -1.509166 8 6 0 2.082837 1.278043 -0.667204 9 6 0 -2.795782 -0.122124 -0.668101 10 6 0 -1.614435 0.357994 -1.475990 11 6 0 -0.031346 -1.048825 0.000311 12 17 0 1.534986 -1.934045 0.000502 13 1 0 -3.670220 -0.467955 1.213883 14 1 0 2.982241 1.565255 1.206156 15 1 0 1.195273 0.290559 2.358879 16 1 0 0.487906 1.837678 1.955980 17 1 0 -1.775246 1.419153 1.726479 18 1 0 -1.569463 -0.162560 2.441511 19 1 0 0.488016 1.836429 -1.957183 20 1 0 1.195445 0.289101 -2.358907 21 1 0 2.982239 1.564625 -1.206933 22 1 0 -3.670229 -0.468521 -1.213649 23 1 0 -1.775220 1.418209 -1.727327 24 1 0 -1.569471 -0.163935 -2.441404 25 1 0 -0.811997 -1.795239 0.000524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273940 0.7186986 0.6786912 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 808.7048877703 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.151633371 A.U. after 11 cycles Convg = 0.9795D-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 -0.002189573 0.000477454 0.000930139 2 6 0.001650587 0.000846449 -0.000610732 3 6 -0.000926461 0.001491594 -0.000516430 4 6 0.003935284 0.000220304 0.001134472 5 6 0.003934992 -0.000176946 0.001153636 6 6 0.000050691 -0.000557115 -0.000597930 7 6 -0.000921341 -0.001488739 -0.000464942 8 6 0.001649411 -0.000871910 -0.000568709 9 6 -0.002179938 -0.000453563 0.000944590 10 6 0.000039364 0.000537739 -0.000611715 11 6 -0.007625707 0.000015188 0.001068589 12 17 0.001031640 -0.000037017 -0.001866199 13 1 0.000068392 -0.000202530 -0.000511819 14 1 -0.000260883 -0.000056585 -0.000155019 15 1 -0.000183738 0.000553364 0.000907644 16 1 -0.000282608 -0.000815425 0.000117848 17 1 -0.000599975 -0.000451211 0.000103906 18 1 0.000377191 0.000284241 0.000853032 19 1 -0.000285655 0.000810766 0.000082177 20 1 -0.000179073 -0.000521488 0.000933126 21 1 -0.000262341 0.000052057 -0.000156058 22 1 0.000071418 0.000184663 -0.000516459 23 1 -0.000601417 0.000451398 0.000082620 24 1 0.000378259 -0.000246333 0.000862132 25 1 0.003311482 -0.000046357 -0.002597900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625707 RMS 0.001415352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002205052 RMS 0.000696940 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-03 DEPred=-2.12D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D-01 6.5019D-01 Trust test= 1.16D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.00894 0.01068 0.01219 0.01557 Eigenvalues --- 0.01600 0.01844 0.01891 0.02000 0.02083 Eigenvalues --- 0.02753 0.02904 0.03192 0.03810 0.04050 Eigenvalues --- 0.04352 0.04482 0.05707 0.05883 0.05908 Eigenvalues --- 0.05926 0.07964 0.09734 0.09739 0.09810 Eigenvalues --- 0.09927 0.09980 0.10253 0.10323 0.10486 Eigenvalues --- 0.11497 0.11632 0.15444 0.15999 0.15999 Eigenvalues --- 0.16004 0.16025 0.17794 0.18165 0.19641 Eigenvalues --- 0.21772 0.22021 0.22404 0.23442 0.27742 Eigenvalues --- 0.29580 0.29847 0.30567 0.31171 0.31757 Eigenvalues --- 0.32176 0.32273 0.32297 0.32303 0.32313 Eigenvalues --- 0.32323 0.32432 0.32455 0.32526 0.33251 Eigenvalues --- 0.33329 0.33612 0.34134 0.34162 0.34270 Eigenvalues --- 0.34295 0.35383 0.56370 0.57271 RFO step: Lambda=-1.01839319D-03 EMin= 8.52560395D-03 Quartic linear search produced a step of 0.09048. Iteration 1 RMS(Cart)= 0.02611481 RMS(Int)= 0.00036736 Iteration 2 RMS(Cart)= 0.00044512 RMS(Int)= 0.00006412 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85269 -0.00166 0.00043 -0.00587 -0.00542 2.84727 R2 2.52515 -0.00006 0.00025 0.00005 0.00034 2.52549 R3 2.05475 0.00014 -0.00027 0.00068 0.00041 2.05516 R4 2.84865 -0.00146 0.00039 -0.00655 -0.00614 2.84251 R5 2.52046 -0.00130 0.00051 -0.00353 -0.00298 2.51748 R6 2.05483 0.00025 -0.00031 0.00106 0.00075 2.05558 R7 2.88153 -0.00032 -0.00052 -0.00113 -0.00166 2.87986 R8 2.07647 0.00018 -0.00064 0.00103 0.00040 2.07687 R9 2.07973 0.00022 -0.00033 0.00118 0.00085 2.08058 R10 2.88425 0.00062 0.00127 0.00552 0.00656 2.89082 R11 2.90278 -0.00188 0.00120 -0.00762 -0.00644 2.89634 R12 2.86077 -0.00220 -0.00207 -0.00921 -0.01121 2.84956 R13 2.88150 -0.00032 -0.00051 -0.00111 -0.00164 2.87986 R14 2.90277 -0.00188 0.00120 -0.00763 -0.00644 2.89633 R15 2.86082 -0.00221 -0.00208 -0.00924 -0.01125 2.84957 R16 2.08135 0.00013 -0.00038 0.00083 0.00045 2.08180 R17 2.07565 0.00021 -0.00048 0.00111 0.00064 2.07629 R18 2.84862 -0.00146 0.00039 -0.00653 -0.00612 2.84250 R19 2.07974 0.00022 -0.00034 0.00119 0.00085 2.08059 R20 2.07649 0.00018 -0.00064 0.00103 0.00039 2.07688 R21 2.05482 0.00025 -0.00031 0.00107 0.00076 2.05558 R22 2.85266 -0.00166 0.00043 -0.00585 -0.00539 2.84726 R23 2.05474 0.00015 -0.00028 0.00070 0.00042 2.05517 R24 2.08134 0.00014 -0.00038 0.00084 0.00046 2.08180 R25 2.07565 0.00021 -0.00048 0.00112 0.00064 2.07629 R26 3.39994 -0.00209 0.00017 -0.00894 -0.00878 3.39116 R27 2.04104 0.00200 -0.00056 0.00696 0.00640 2.04744 A1 2.13540 0.00086 0.00046 0.00884 0.00918 2.14458 A2 2.05125 -0.00058 0.00013 -0.00591 -0.00572 2.04553 A3 2.09650 -0.00028 -0.00057 -0.00295 -0.00347 2.09303 A4 2.16348 0.00055 0.00056 0.00374 0.00411 2.16759 A5 2.02949 -0.00019 -0.00014 -0.00167 -0.00177 2.02772 A6 2.09014 -0.00035 -0.00042 -0.00188 -0.00227 2.08787 A7 2.01525 -0.00031 -0.00122 0.00313 0.00164 2.01689 A8 1.92458 -0.00007 -0.00090 -0.00510 -0.00596 1.91862 A9 1.88823 -0.00001 0.00216 -0.00011 0.00213 1.89036 A10 1.91526 0.00009 0.00026 -0.00374 -0.00340 1.91186 A11 1.87358 0.00033 -0.00043 0.00529 0.00489 1.87847 A12 1.83760 0.00001 0.00036 0.00075 0.00109 1.83869 A13 2.08188 -0.00013 0.00056 0.00046 0.00089 2.08277 A14 1.98395 -0.00044 0.00064 -0.00408 -0.00333 1.98062 A15 2.10636 -0.00027 -0.00395 -0.00206 -0.00600 2.10036 A16 2.05330 0.00067 0.00010 0.00736 0.00740 2.06070 A17 2.01848 0.00083 0.00263 0.00284 0.00538 2.02386 A18 2.08183 -0.00013 0.00056 0.00048 0.00092 2.08275 A19 2.05331 0.00067 0.00010 0.00737 0.00741 2.06072 A20 1.98401 -0.00044 0.00063 -0.00411 -0.00337 1.98064 A21 2.10629 -0.00026 -0.00395 -0.00203 -0.00597 2.10032 A22 2.01851 0.00083 0.00263 0.00282 0.00537 2.02388 A23 2.00144 -0.00150 0.00099 -0.00677 -0.00597 1.99547 A24 1.89020 0.00086 -0.00020 0.00740 0.00726 1.89746 A25 1.92978 0.00030 -0.00015 -0.00246 -0.00257 1.92721 A26 1.88558 -0.00003 -0.00109 -0.00146 -0.00250 1.88308 A27 1.91215 0.00051 0.00022 0.00055 0.00082 1.91297 A28 1.83674 -0.00002 0.00012 0.00379 0.00389 1.84062 A29 2.01530 -0.00031 -0.00123 0.00311 0.00161 2.01691 A30 1.87361 0.00033 -0.00043 0.00527 0.00487 1.87848 A31 1.91529 0.00009 0.00025 -0.00376 -0.00343 1.91186 A32 1.88827 -0.00001 0.00216 -0.00014 0.00210 1.89037 A33 1.92454 -0.00007 -0.00090 -0.00508 -0.00593 1.91860 A34 1.83749 0.00001 0.00037 0.00082 0.00117 1.83866 A35 2.16351 0.00055 0.00056 0.00372 0.00410 2.16760 A36 2.09012 -0.00035 -0.00042 -0.00187 -0.00225 2.08787 A37 2.02949 -0.00020 -0.00015 -0.00167 -0.00178 2.02771 A38 2.13543 0.00085 0.00046 0.00882 0.00916 2.14458 A39 2.09649 -0.00028 -0.00057 -0.00295 -0.00346 2.09303 A40 2.05123 -0.00058 0.00013 -0.00590 -0.00571 2.04552 A41 2.00144 -0.00150 0.00099 -0.00677 -0.00597 1.99546 A42 1.88559 -0.00003 -0.00109 -0.00147 -0.00251 1.88308 A43 1.91213 0.00051 0.00023 0.00057 0.00085 1.91297 A44 1.89025 0.00085 -0.00020 0.00737 0.00722 1.89747 A45 1.92975 0.00030 -0.00015 -0.00244 -0.00255 1.92720 A46 1.83673 -0.00002 0.00012 0.00379 0.00388 1.84062 A47 2.15241 -0.00042 -0.00045 0.00009 -0.00033 2.15207 A48 2.07036 -0.00162 -0.00223 -0.01767 -0.01992 2.05044 A49 2.15236 -0.00042 -0.00044 0.00011 -0.00030 2.15206 A50 2.07035 -0.00162 -0.00223 -0.01766 -0.01991 2.05045 A51 1.86421 0.00200 0.00268 0.01884 0.02155 1.88576 D1 -0.46145 0.00017 0.00347 0.02357 0.02710 -0.43435 D2 1.64548 -0.00023 0.00259 0.02266 0.02524 1.67072 D3 -2.63372 0.00040 0.00254 0.03005 0.03263 -2.60110 D4 2.68904 0.00033 0.00208 0.02706 0.02917 2.71821 D5 -1.48722 -0.00008 0.00119 0.02614 0.02731 -1.45991 D6 0.51676 0.00055 0.00115 0.03354 0.03470 0.55146 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -3.13242 0.00016 -0.00144 0.00355 0.00209 -3.13033 D9 3.13250 -0.00016 0.00144 -0.00360 -0.00214 3.13036 D10 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 0.22913 -0.00052 0.00047 -0.03670 -0.03630 0.19283 D12 2.41206 -0.00070 -0.00094 -0.04361 -0.04461 2.36745 D13 -1.87000 -0.00073 0.00021 -0.04549 -0.04529 -1.91530 D14 -2.92523 -0.00011 -0.00130 -0.01962 -0.02095 -2.94618 D15 -0.74230 -0.00029 -0.00271 -0.02653 -0.02926 -0.77156 D16 1.25883 -0.00032 -0.00156 -0.02841 -0.02995 1.22888 D17 -0.00012 0.00000 0.00001 0.00007 0.00008 -0.00004 D18 3.12842 0.00042 -0.00183 0.01763 0.01583 -3.13894 D19 -3.12853 -0.00042 0.00184 -0.01757 -0.01577 3.13889 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.21769 0.00059 -0.00044 0.03529 0.03484 -0.18285 D22 -2.76168 0.00021 -0.00252 0.02673 0.02424 -2.73744 D23 1.00698 -0.00027 -0.00248 0.03102 0.02846 1.03544 D24 -2.40543 0.00085 0.00155 0.04290 0.04446 -2.36097 D25 1.33377 0.00047 -0.00053 0.03434 0.03385 1.36762 D26 -1.18076 -0.00001 -0.00050 0.03862 0.03807 -1.14269 D27 1.88941 0.00062 0.00123 0.04108 0.04229 1.93171 D28 -0.65458 0.00024 -0.00085 0.03252 0.03169 -0.62289 D29 3.11408 -0.00024 -0.00082 0.03681 0.03591 -3.13319 D30 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00005 D31 -2.52072 -0.00001 -0.00235 -0.00497 -0.00738 -2.52810 D32 2.52082 0.00001 0.00235 0.00492 0.00733 2.52815 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 2.99293 -0.00016 -0.00118 -0.01706 -0.01828 2.97465 D35 0.88347 -0.00025 -0.00079 -0.02104 -0.02184 0.86162 D36 -1.10868 -0.00048 -0.00047 -0.02501 -0.02552 -1.13420 D37 0.43851 -0.00025 -0.00339 -0.02303 -0.02642 0.41209 D38 -1.67095 -0.00035 -0.00300 -0.02701 -0.02999 -1.70094 D39 2.62008 -0.00057 -0.00268 -0.03099 -0.03366 2.58643 D40 -0.74278 -0.00009 -0.00362 -0.02280 -0.02641 -0.76919 D41 -2.85224 -0.00018 -0.00323 -0.02678 -0.02998 -2.88222 D42 1.43879 -0.00041 -0.00291 -0.03075 -0.03365 1.40514 D43 0.07631 0.00046 -0.00175 0.00284 0.00113 0.07745 D44 2.49991 0.00115 -0.00074 0.01167 0.01095 2.51086 D45 -2.42658 0.00041 -0.00102 0.00957 0.00851 -2.41808 D46 -0.00298 0.00109 -0.00001 0.01840 0.01832 0.01534 D47 0.21752 -0.00059 0.00044 -0.03521 -0.03476 0.18277 D48 -1.88968 -0.00061 -0.00122 -0.04094 -0.04215 -1.93182 D49 2.40525 -0.00085 -0.00155 -0.04282 -0.04438 2.36087 D50 2.76156 -0.00021 0.00252 -0.02666 -0.02417 2.73739 D51 0.65436 -0.00023 0.00086 -0.03240 -0.03156 0.62281 D52 -1.33389 -0.00047 0.00053 -0.03428 -0.03380 -1.36769 D53 -1.00705 0.00027 0.00248 -0.03098 -0.02843 -1.03548 D54 -3.11425 0.00024 0.00081 -0.03671 -0.03582 3.13311 D55 1.18067 0.00001 0.00049 -0.03860 -0.03806 1.14262 D56 -0.43852 0.00025 0.00339 0.02304 0.02643 -0.41209 D57 1.67101 0.00034 0.00300 0.02697 0.02994 1.70095 D58 -2.62003 0.00057 0.00267 0.03095 0.03362 -2.58642 D59 -2.99297 0.00016 0.00118 0.01708 0.01829 -2.97468 D60 -0.88344 0.00025 0.00078 0.02101 0.02181 -0.86163 D61 1.10871 0.00048 0.00046 0.02499 0.02548 1.13419 D62 0.74274 0.00009 0.00363 0.02283 0.02645 0.76919 D63 2.85227 0.00018 0.00323 0.02676 0.02996 2.88223 D64 -1.43877 0.00041 0.00291 0.03074 0.03364 -1.40513 D65 -0.07642 -0.00046 0.00176 -0.00278 -0.00106 -0.07748 D66 -2.49994 -0.00114 0.00075 -0.01166 -0.01093 -2.51088 D67 2.42653 -0.00041 0.00102 -0.00955 -0.00848 2.41805 D68 0.00301 -0.00109 0.00001 -0.01843 -0.01835 -0.01535 D69 -0.22893 0.00052 -0.00048 0.03658 0.03617 -0.19276 D70 2.92530 0.00011 0.00129 0.01959 0.02092 2.94622 D71 1.87030 0.00072 -0.00023 0.04532 0.04511 1.91541 D72 -1.25865 0.00032 0.00155 0.02832 0.02986 -1.22879 D73 -2.41189 0.00070 0.00094 0.04352 0.04452 -2.36737 D74 0.74235 0.00029 0.00272 0.02653 0.02927 0.77161 D75 0.46141 -0.00017 -0.00348 -0.02356 -0.02709 0.43432 D76 -1.64556 0.00023 -0.00259 -0.02261 -0.02519 -1.67075 D77 2.63363 -0.00040 -0.00254 -0.03000 -0.03257 2.60106 D78 -2.68910 -0.00032 -0.00208 -0.02702 -0.02913 -2.71823 D79 1.48712 0.00008 -0.00119 -0.02607 -0.02723 1.45989 D80 -0.51688 -0.00055 -0.00114 -0.03346 -0.03461 -0.55148 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.087269 0.001800 NO RMS Displacement 0.026095 0.001200 NO Predicted change in Energy=-5.753878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243689 -0.678003 -0.479896 2 6 0 -6.286293 -0.678617 -0.130925 3 6 0 -5.040800 -1.521952 -0.141988 4 6 0 -3.734467 -0.768295 0.076973 5 6 0 -3.737414 0.761148 0.046202 6 6 0 -2.507412 -1.498477 -0.480047 7 6 0 -5.046646 1.500325 -0.202737 8 6 0 -6.288862 0.653304 -0.157718 9 6 0 -1.246274 0.658154 -0.506790 10 6 0 -2.513154 1.473072 -0.539832 11 6 0 -3.514121 0.022602 1.341788 12 17 0 -4.681797 0.047780 2.704219 13 1 0 -0.300060 -1.218517 -0.467210 14 1 0 -7.230514 -1.217580 -0.096264 15 1 0 -5.128245 -2.328984 0.598907 16 1 0 -4.974344 -2.027918 -1.117578 17 1 0 -2.733571 -1.799109 -1.515464 18 1 0 -2.355286 -2.436889 0.070806 19 1 0 -4.982085 1.967000 -1.197847 20 1 0 -5.137287 2.336101 0.505178 21 1 0 -7.235160 1.189577 -0.144692 22 1 0 -0.304741 1.202386 -0.515949 23 1 0 -2.740405 1.730956 -1.586480 24 1 0 -2.364688 2.433456 -0.027171 25 1 0 -2.513484 0.032882 1.757116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.054664 0.000000 3 C 3.904419 1.504190 0.000000 4 C 2.553866 2.561851 1.523959 0.000000 5 C 2.926875 2.932760 2.635674 1.529755 0.000000 6 C 1.506710 3.882524 2.555952 1.532677 2.625975 7 C 4.391401 2.507922 3.022893 2.635657 1.523956 8 C 5.227805 1.332193 2.507917 2.932739 2.561855 9 C 1.336430 5.227812 4.391398 2.926882 2.553857 10 C 2.498451 4.362745 3.939219 2.625982 1.532672 11 C 2.994034 3.216446 2.630207 1.507922 1.507929 12 Cl 4.741934 3.337679 3.270144 2.909611 2.909606 13 H 1.087544 6.019931 4.761561 3.506278 3.999758 14 H 6.023320 1.087766 2.211239 3.529053 4.017139 15 H 4.356527 2.144164 1.099032 2.156567 3.433483 16 H 4.018295 2.124925 1.100997 2.133284 3.265467 17 H 2.132845 3.974202 2.699362 2.144814 3.162502 18 H 2.152347 4.311035 2.845062 2.164805 3.484009 19 H 4.635418 3.136650 3.645693 3.265511 2.133295 20 H 5.021483 3.288368 3.913146 3.433444 2.156567 21 H 6.284739 2.095397 3.488211 4.017120 3.529054 22 H 2.102091 6.282148 5.476507 3.999770 3.506273 23 H 3.044301 4.527472 4.237899 3.162513 2.144809 24 H 3.338079 5.007469 4.777030 3.484013 2.164804 25 H 2.668700 4.278436 3.522986 2.226109 2.226117 6 7 8 9 10 6 C 0.000000 7 C 3.939216 0.000000 8 C 4.362731 1.504185 0.000000 9 C 2.498448 3.904423 5.054658 0.000000 10 C 2.972156 2.555964 3.882525 1.506707 0.000000 11 C 2.578028 2.630180 3.216440 2.994043 2.578040 12 Cl 4.154324 3.270075 3.337664 4.741936 4.154315 13 H 2.225072 5.476507 6.282138 2.102091 3.485357 14 H 4.746987 3.488212 2.095398 6.284746 5.448839 15 H 2.953413 3.913170 3.288397 5.021480 4.753005 16 H 2.602404 3.645636 3.136597 4.635359 4.318354 17 H 1.101643 4.237904 4.527461 3.044276 3.421639 18 H 1.098725 4.777017 5.007448 3.338086 3.960504 19 H 4.318423 1.101000 2.124932 4.018323 2.602416 20 H 4.752988 1.099036 2.144146 4.356554 2.953462 21 H 5.448826 2.211228 1.087768 6.023311 4.746983 22 H 3.485357 4.761568 6.019928 1.087547 2.225069 23 H 3.421655 2.699385 3.974197 2.132853 1.101643 24 H 3.960500 2.845075 4.311047 2.152343 1.098727 25 H 2.711087 3.522970 4.278433 2.668718 2.711110 11 12 13 14 15 11 C 0.000000 12 Cl 1.794525 0.000000 13 H 3.891406 5.555276 0.000000 14 H 4.173442 3.992468 6.940374 0.000000 15 H 2.947410 3.206347 5.067654 2.477502 0.000000 16 H 3.519285 4.358927 4.788219 2.605770 1.749471 17 H 3.477324 5.001231 2.712545 4.751295 3.238178 18 H 3.001231 4.303614 2.449050 5.028168 2.824860 19 H 3.519282 4.358865 5.709879 4.050984 4.658881 20 H 2.947347 3.206192 6.081087 4.167970 4.666035 21 H 4.173438 3.992450 7.348371 2.407648 4.168009 22 H 3.891426 5.555287 2.421399 7.348381 6.081091 23 H 3.477335 5.001218 3.988414 5.574557 5.192380 24 H 3.001243 4.303595 4.218202 6.083675 5.541665 25 H 1.083456 2.366180 3.378294 5.220061 3.709020 16 17 18 19 20 16 H 0.000000 17 H 2.287297 0.000000 18 H 2.904992 1.751033 0.000000 19 H 3.995733 4.397758 5.282404 0.000000 20 H 4.658814 5.192380 5.541627 1.749462 0.000000 21 H 4.050935 5.574546 6.083655 2.605738 2.477483 22 H 5.709818 3.988386 4.218215 4.788233 5.067693 23 H 4.397669 3.530786 4.501760 2.287330 3.238251 24 H 5.282343 4.501744 4.871339 2.904967 2.824921 25 H 4.308897 3.756915 2.994734 4.308899 3.708977 21 22 23 24 25 21 H 0.000000 22 H 6.940368 0.000000 23 H 4.751280 2.712542 0.000000 24 H 5.028175 2.449044 1.751032 0.000000 25 H 5.220061 3.378330 3.756938 2.994758 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 -2.790262 -0.105224 0.668230 2 6 0 2.065143 1.300003 0.665856 3 6 0 0.887401 0.899040 1.511279 4 6 0 -0.260292 0.229661 0.764832 5 6 0 -0.260297 0.229357 -0.764923 6 6 0 -1.607739 0.345393 1.486006 7 6 0 0.887432 0.898395 -1.511614 8 6 0 2.065143 1.299736 -0.666337 9 6 0 -2.790261 -0.105473 -0.668201 10 6 0 -1.607733 0.344811 -1.486150 11 6 0 -0.028578 -1.049205 0.000215 12 17 0 1.536259 -1.927613 0.000367 13 1 0 -3.674820 -0.430732 1.210774 14 1 0 2.961021 1.602580 1.203524 15 1 0 1.219984 0.249408 2.333008 16 1 0 0.487187 1.802169 1.997468 17 1 0 -1.752669 1.401194 1.765105 18 1 0 -1.566107 -0.205543 2.435708 19 1 0 0.487251 1.801295 -1.998265 20 1 0 1.220064 0.248382 -2.333027 21 1 0 2.961021 1.602105 -1.204124 22 1 0 -3.674824 -0.431175 -1.210625 23 1 0 -1.752648 1.400500 -1.765681 24 1 0 -1.566103 -0.206510 -2.435630 25 1 0 -0.825511 -1.783219 0.000368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262959 0.7205805 0.6822680 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 809.7194553561 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152415993 A.U. after 11 cycles Convg = 0.3784D-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 -0.000322191 0.000392029 0.000232196 2 6 0.000061910 -0.000237260 0.000135949 3 6 -0.000698966 0.000573709 -0.000913904 4 6 0.001226684 -0.000115155 -0.000906767 5 6 0.001222433 0.000079227 -0.000905282 6 6 -0.000269189 0.000224753 -0.000402571 7 6 -0.000696244 -0.000604470 -0.000892657 8 6 0.000057697 0.000242035 0.000127509 9 6 -0.000317429 -0.000382638 0.000247709 10 6 -0.000269189 -0.000240248 -0.000393954 11 6 -0.001915169 0.000065026 0.003359904 12 17 0.001127254 -0.000013360 -0.000746373 13 1 0.000206630 0.000067562 -0.000421173 14 1 -0.000130033 -0.000017980 -0.000542464 15 1 -0.000076966 0.000223644 0.000632409 16 1 -0.000251939 -0.000512816 0.000512460 17 1 0.000256834 -0.000447108 0.000321503 18 1 0.000162933 0.000136076 0.000454359 19 1 -0.000253746 0.000529524 0.000492067 20 1 -0.000075469 -0.000199747 0.000640454 21 1 -0.000129537 -0.000004849 -0.000541901 22 1 0.000205736 -0.000084423 -0.000417235 23 1 0.000255657 0.000460139 0.000303151 24 1 0.000163174 -0.000117881 0.000459126 25 1 0.000459123 -0.000015789 -0.000834514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359904 RMS 0.000647073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001303358 RMS 0.000271694 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.83D-04 DEPred=-5.75D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 8.4853D-01 7.7290D-01 Trust test= 1.36D+00 RLast= 2.58D-01 DXMaxT set to 7.73D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00420 0.00850 0.01069 0.01220 0.01559 Eigenvalues --- 0.01629 0.01843 0.01887 0.02001 0.02081 Eigenvalues --- 0.02754 0.02921 0.03206 0.03829 0.04046 Eigenvalues --- 0.04360 0.04533 0.05690 0.05915 0.05920 Eigenvalues --- 0.05927 0.07661 0.09753 0.09790 0.09825 Eigenvalues --- 0.09956 0.09979 0.10231 0.10261 0.10508 Eigenvalues --- 0.11459 0.11634 0.15573 0.15999 0.16000 Eigenvalues --- 0.16016 0.16055 0.17977 0.18262 0.19854 Eigenvalues --- 0.21813 0.22029 0.23182 0.24599 0.27590 Eigenvalues --- 0.29677 0.30616 0.30899 0.31368 0.32069 Eigenvalues --- 0.32199 0.32274 0.32299 0.32303 0.32314 Eigenvalues --- 0.32419 0.32455 0.32579 0.32857 0.33288 Eigenvalues --- 0.33593 0.34100 0.34162 0.34253 0.34294 Eigenvalues --- 0.35193 0.37363 0.56451 0.57444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.53157537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88337 -0.88337 Iteration 1 RMS(Cart)= 0.04656537 RMS(Int)= 0.00107992 Iteration 2 RMS(Cart)= 0.00135862 RMS(Int)= 0.00024298 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00024298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84727 -0.00010 -0.00479 0.00124 -0.00346 2.84381 R2 2.52549 -0.00046 0.00030 -0.00123 -0.00077 2.52472 R3 2.05516 0.00014 0.00036 0.00058 0.00093 2.05610 R4 2.84251 -0.00004 -0.00542 0.00085 -0.00447 2.83804 R5 2.51748 0.00008 -0.00263 0.00129 -0.00116 2.51632 R6 2.05558 0.00010 0.00067 0.00027 0.00094 2.05652 R7 2.87986 0.00091 -0.00147 0.00439 0.00284 2.88270 R8 2.07687 0.00027 0.00035 0.00120 0.00155 2.07842 R9 2.08058 -0.00024 0.00075 -0.00148 -0.00073 2.07986 R10 2.89082 0.00017 0.00580 0.00002 0.00513 2.89595 R11 2.89634 0.00001 -0.00569 0.00263 -0.00314 2.89320 R12 2.84956 0.00068 -0.00990 0.00532 -0.00441 2.84515 R13 2.87986 0.00091 -0.00145 0.00440 0.00286 2.88272 R14 2.89633 0.00001 -0.00569 0.00264 -0.00314 2.89319 R15 2.84957 0.00068 -0.00994 0.00533 -0.00444 2.84513 R16 2.08180 -0.00023 0.00040 -0.00141 -0.00101 2.08079 R17 2.07629 0.00013 0.00056 0.00051 0.00108 2.07737 R18 2.84250 -0.00004 -0.00541 0.00086 -0.00444 2.83805 R19 2.08059 -0.00024 0.00075 -0.00148 -0.00074 2.07985 R20 2.07688 0.00027 0.00035 0.00119 0.00154 2.07841 R21 2.05558 0.00010 0.00067 0.00027 0.00094 2.05653 R22 2.84726 -0.00010 -0.00477 0.00124 -0.00343 2.84383 R23 2.05517 0.00014 0.00037 0.00056 0.00094 2.05610 R24 2.08180 -0.00023 0.00041 -0.00142 -0.00101 2.08080 R25 2.07629 0.00013 0.00057 0.00050 0.00107 2.07737 R26 3.39116 -0.00130 -0.00775 -0.00606 -0.01382 3.37734 R27 2.04744 0.00011 0.00565 -0.00181 0.00385 2.05128 A1 2.14458 0.00012 0.00811 0.00297 0.01059 2.15517 A2 2.04553 0.00011 -0.00505 0.00061 -0.00421 2.04132 A3 2.09303 -0.00023 -0.00307 -0.00360 -0.00643 2.08660 A4 2.16759 -0.00003 0.00363 0.00073 0.00369 2.17128 A5 2.02772 0.00007 -0.00157 -0.00029 -0.00157 2.02615 A6 2.08787 -0.00004 -0.00200 -0.00041 -0.00213 2.08575 A7 2.01689 0.00031 0.00145 0.00370 0.00414 2.02103 A8 1.91862 -0.00010 -0.00526 -0.00368 -0.00867 1.90996 A9 1.89036 -0.00023 0.00188 0.00092 0.00304 1.89340 A10 1.91186 -0.00013 -0.00300 -0.00280 -0.00546 1.90640 A11 1.87847 0.00013 0.00432 0.00326 0.00775 1.88621 A12 1.83869 0.00000 0.00096 -0.00166 -0.00079 1.83789 A13 2.08277 -0.00023 0.00079 0.00026 0.00062 2.08339 A14 1.98062 0.00029 -0.00294 0.00182 -0.00061 1.98001 A15 2.10036 -0.00002 -0.00530 -0.00448 -0.00995 2.09041 A16 2.06070 -0.00004 0.00654 0.00232 0.00859 2.06929 A17 2.02386 -0.00025 0.00475 -0.00199 0.00247 2.02633 A18 2.08275 -0.00023 0.00081 0.00027 0.00065 2.08340 A19 2.06072 -0.00004 0.00654 0.00231 0.00857 2.06929 A20 1.98064 0.00029 -0.00298 0.00181 -0.00066 1.97999 A21 2.10032 -0.00002 -0.00527 -0.00445 -0.00989 2.09043 A22 2.02388 -0.00025 0.00474 -0.00199 0.00246 2.02634 A23 1.99547 -0.00003 -0.00528 0.00597 -0.00010 1.99537 A24 1.89746 -0.00011 0.00641 -0.00372 0.00291 1.90037 A25 1.92721 -0.00001 -0.00227 -0.00282 -0.00485 1.92236 A26 1.88308 0.00020 -0.00221 0.00447 0.00243 1.88551 A27 1.91297 -0.00001 0.00073 -0.00208 -0.00109 1.91188 A28 1.84062 -0.00004 0.00343 -0.00233 0.00101 1.84163 A29 2.01691 0.00030 0.00142 0.00370 0.00411 2.02101 A30 1.87848 0.00013 0.00430 0.00325 0.00772 1.88621 A31 1.91186 -0.00013 -0.00303 -0.00279 -0.00547 1.90638 A32 1.89037 -0.00023 0.00186 0.00091 0.00301 1.89338 A33 1.91860 -0.00010 -0.00524 -0.00366 -0.00863 1.90997 A34 1.83866 0.00000 0.00104 -0.00167 -0.00072 1.83794 A35 2.16760 -0.00003 0.00362 0.00072 0.00368 2.17128 A36 2.08787 -0.00004 -0.00199 -0.00041 -0.00211 2.08576 A37 2.02771 0.00007 -0.00157 -0.00028 -0.00156 2.02615 A38 2.14458 0.00012 0.00809 0.00297 0.01057 2.15516 A39 2.09303 -0.00023 -0.00306 -0.00360 -0.00642 2.08661 A40 2.04552 0.00011 -0.00505 0.00061 -0.00420 2.04133 A41 1.99546 -0.00003 -0.00528 0.00598 -0.00010 1.99537 A42 1.88308 0.00020 -0.00222 0.00448 0.00243 1.88551 A43 1.91297 -0.00001 0.00075 -0.00210 -0.00108 1.91190 A44 1.89747 -0.00011 0.00638 -0.00372 0.00288 1.90035 A45 1.92720 -0.00001 -0.00225 -0.00282 -0.00483 1.92237 A46 1.84062 -0.00004 0.00343 -0.00232 0.00101 1.84163 A47 2.15207 0.00028 -0.00029 0.00120 0.00094 2.15301 A48 2.05044 -0.00032 -0.01760 -0.00212 -0.01970 2.03075 A49 2.15206 0.00028 -0.00027 0.00120 0.00097 2.15303 A50 2.05045 -0.00032 -0.01759 -0.00213 -0.01970 2.03075 A51 1.88576 0.00013 0.01904 0.00203 0.02109 1.90685 D1 -0.43435 0.00013 0.02394 0.02870 0.05279 -0.38156 D2 1.67072 0.00028 0.02230 0.03569 0.05797 1.72868 D3 -2.60110 0.00017 0.02882 0.02921 0.05817 -2.54293 D4 2.71821 0.00018 0.02576 0.03054 0.05640 2.77460 D5 -1.45991 0.00033 0.02412 0.03753 0.06157 -1.39834 D6 0.55146 0.00022 0.03065 0.03105 0.06177 0.61323 D7 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D8 -3.13033 0.00005 0.00185 0.00186 0.00364 -3.12669 D9 3.13036 -0.00005 -0.00189 -0.00188 -0.00371 3.12666 D10 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00002 D11 0.19283 -0.00024 -0.03206 -0.02814 -0.06033 0.13250 D12 2.36745 -0.00025 -0.03940 -0.03212 -0.07169 2.29576 D13 -1.91530 -0.00043 -0.04001 -0.03554 -0.07555 -1.99085 D14 -2.94618 -0.00025 -0.01851 -0.04148 -0.06004 -3.00622 D15 -0.77156 -0.00027 -0.02585 -0.04546 -0.07140 -0.84296 D16 1.22888 -0.00045 -0.02646 -0.04888 -0.07526 1.15361 D17 -0.00004 0.00000 0.00007 0.00001 0.00008 0.00004 D18 -3.13894 -0.00002 0.01399 -0.01376 0.00029 -3.13864 D19 3.13889 0.00002 -0.01393 0.01378 -0.00022 3.13867 D20 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D21 -0.18285 0.00024 0.03078 0.02673 0.05743 -0.12542 D22 -2.73744 0.00022 0.02141 0.01863 0.04015 -2.69729 D23 1.03544 0.00027 0.02514 0.02646 0.05145 1.08689 D24 -2.36097 0.00025 0.03927 0.03117 0.07044 -2.29053 D25 1.36762 0.00022 0.02991 0.02307 0.05316 1.42078 D26 -1.14269 0.00027 0.03363 0.03090 0.06446 -1.07822 D27 1.93171 0.00025 0.03736 0.03281 0.07006 2.00177 D28 -0.62289 0.00022 0.02800 0.02471 0.05278 -0.57011 D29 -3.13319 0.00027 0.03172 0.03254 0.06408 -3.06912 D30 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 D31 -2.52810 -0.00013 -0.00652 -0.00824 -0.01495 -2.54305 D32 2.52815 0.00013 0.00648 0.00822 0.01489 2.54305 D33 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D34 2.97465 -0.00021 -0.01615 -0.02010 -0.03638 2.93827 D35 0.86162 -0.00019 -0.01930 -0.02247 -0.04180 0.81983 D36 -1.13420 -0.00025 -0.02254 -0.02105 -0.04374 -1.17794 D37 0.41209 -0.00016 -0.02334 -0.02735 -0.05067 0.36142 D38 -1.70094 -0.00015 -0.02649 -0.02971 -0.05608 -1.75702 D39 2.58643 -0.00020 -0.02973 -0.02829 -0.05802 2.52840 D40 -0.76919 -0.00018 -0.02333 -0.02860 -0.05192 -0.82111 D41 -2.88222 -0.00016 -0.02648 -0.03097 -0.05734 -2.93956 D42 1.40514 -0.00022 -0.02973 -0.02954 -0.05928 1.34586 D43 0.07745 0.00040 0.00100 -0.00265 -0.00143 0.07602 D44 2.51086 0.00057 0.00967 -0.00021 0.00970 2.52056 D45 -2.41808 0.00026 0.00751 0.00410 0.01137 -2.40671 D46 0.01534 0.00043 0.01618 0.00653 0.02249 0.03783 D47 0.18277 -0.00024 -0.03070 -0.02668 -0.05731 0.12546 D48 -1.93182 -0.00024 -0.03723 -0.03274 -0.06986 -2.00168 D49 2.36087 -0.00024 -0.03921 -0.03109 -0.07031 2.29056 D50 2.73739 -0.00022 -0.02135 -0.01863 -0.04008 2.69731 D51 0.62281 -0.00022 -0.02788 -0.02469 -0.05264 0.57017 D52 -1.36769 -0.00022 -0.02985 -0.02304 -0.05308 -1.42077 D53 -1.03548 -0.00027 -0.02511 -0.02642 -0.05139 -1.08687 D54 3.13311 -0.00027 -0.03164 -0.03248 -0.06394 3.06917 D55 1.14262 -0.00027 -0.03362 -0.03083 -0.06438 1.07823 D56 -0.41209 0.00016 0.02335 0.02732 0.05065 -0.36145 D57 1.70095 0.00015 0.02645 0.02969 0.05602 1.75697 D58 -2.58642 0.00020 0.02970 0.02828 0.05797 -2.52845 D59 -2.97468 0.00021 0.01616 0.02011 0.03640 -2.93827 D60 -0.86163 0.00019 0.01926 0.02249 0.04178 -0.81985 D61 1.13419 0.00025 0.02251 0.02107 0.04372 1.17791 D62 0.76919 0.00018 0.02336 0.02856 0.05192 0.82111 D63 2.88223 0.00016 0.02647 0.03094 0.05730 2.93953 D64 -1.40513 0.00022 0.02971 0.02952 0.05924 -1.34589 D65 -0.07748 -0.00039 -0.00093 0.00265 0.00150 -0.07598 D66 -2.51088 -0.00057 -0.00966 0.00022 -0.00967 -2.52055 D67 2.41805 -0.00026 -0.00749 -0.00406 -0.01131 2.40673 D68 -0.01535 -0.00043 -0.01621 -0.00650 -0.02248 -0.03783 D69 -0.19276 0.00024 0.03195 0.02812 0.06019 -0.13256 D70 2.94622 0.00025 0.01848 0.04145 0.05998 3.00621 D71 1.91541 0.00043 0.03985 0.03550 0.07534 1.99075 D72 -1.22879 0.00045 0.02637 0.04883 0.07513 -1.15366 D73 -2.36737 0.00025 0.03933 0.03207 0.07156 -2.29580 D74 0.77161 0.00027 0.02585 0.04541 0.07135 0.84297 D75 0.43432 -0.00013 -0.02393 -0.02867 -0.05274 0.38158 D76 -1.67075 -0.00028 -0.02225 -0.03566 -0.05789 -1.72864 D77 2.60106 -0.00017 -0.02877 -0.02919 -0.05809 2.54297 D78 -2.71823 -0.00018 -0.02573 -0.03053 -0.05634 -2.77457 D79 1.45989 -0.00033 -0.02405 -0.03752 -0.06149 1.39839 D80 -0.55148 -0.00022 -0.03057 -0.03105 -0.06169 -0.61317 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.183101 0.001800 NO RMS Displacement 0.046466 0.001200 NO Predicted change in Energy=-4.688456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254439 -0.678613 -0.519712 2 6 0 -6.280089 -0.679218 -0.177234 3 6 0 -5.039951 -1.524469 -0.121604 4 6 0 -3.730739 -0.769476 0.085700 5 6 0 -3.733702 0.762684 0.054902 6 6 0 -2.507275 -1.510223 -0.460597 7 6 0 -5.045803 1.503686 -0.182499 8 6 0 -6.282665 0.652091 -0.203985 9 6 0 -1.257018 0.657140 -0.546563 10 6 0 -2.513077 1.485600 -0.520830 11 6 0 -3.516369 0.022716 1.347951 12 17 0 -4.682052 0.047674 2.702459 13 1 0 -0.308047 -1.214265 -0.555035 14 1 0 -7.225808 -1.217438 -0.193156 15 1 0 -5.149340 -2.283206 0.667082 16 1 0 -4.961832 -2.091694 -1.061551 17 1 0 -2.748116 -1.864371 -1.475000 18 1 0 -2.331342 -2.418059 0.133818 19 1 0 -4.969804 2.032906 -1.144524 20 1 0 -5.158160 2.293095 0.575049 21 1 0 -7.230454 1.185585 -0.241450 22 1 0 -0.312697 1.194597 -0.603433 23 1 0 -2.755205 1.797720 -1.548643 24 1 0 -2.340711 2.417288 0.036571 25 1 0 -2.506103 0.032651 1.744886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.037306 0.000000 3 C 3.899239 1.501827 0.000000 4 C 2.550851 2.564462 1.525459 0.000000 5 C 2.924767 2.935482 2.639793 1.532472 0.000000 6 C 1.504881 3.873627 2.555302 1.531016 2.633622 7 C 4.387548 2.507700 3.028772 2.639808 1.525468 8 C 5.210903 1.331580 2.507695 2.935489 2.564462 9 C 1.336025 5.210902 4.387550 2.924771 2.550856 10 C 2.503595 4.358310 3.950314 2.633618 1.531012 11 C 3.016016 3.233736 2.621960 1.505589 1.505577 12 Cl 4.760085 3.372644 3.251930 2.901750 2.901752 13 H 1.088039 6.007853 4.761828 3.510442 4.001932 14 H 6.004516 1.088264 2.208474 3.534676 4.022091 15 H 4.376466 2.136408 1.099851 2.154487 3.414124 16 H 4.004390 2.124831 1.100612 2.140101 3.301854 17 H 2.132995 3.945075 2.683230 2.144791 3.195841 18 H 2.147672 4.325844 2.863618 2.162973 3.477063 19 H 4.641838 3.163560 3.702188 3.301829 2.140101 20 H 5.026787 3.264858 3.882408 3.414137 2.154482 21 H 6.266212 2.093993 3.486697 4.022101 3.534677 22 H 2.098286 6.269178 5.474706 4.001937 3.510446 23 H 3.072982 4.521149 4.277083 3.195815 2.144787 24 H 3.327767 5.015253 4.779996 3.477075 2.162978 25 H 2.683461 4.294680 3.511238 2.212699 2.212690 6 7 8 9 10 6 C 0.000000 7 C 3.950330 0.000000 8 C 4.358327 1.501834 0.000000 9 C 2.503596 3.899241 5.037313 0.000000 10 C 2.996433 2.555288 3.873619 1.504890 0.000000 11 C 2.576629 2.621968 3.233731 3.016014 2.576619 12 Cl 4.142658 3.251963 3.372640 4.760089 4.142665 13 H 2.221062 5.474703 6.269177 2.098278 3.486057 14 H 4.735166 3.486696 2.093985 6.266210 5.442758 15 H 2.974839 3.882404 3.264836 5.026802 4.750254 16 H 2.593087 3.702234 3.163601 4.641869 4.368730 17 H 1.101108 4.277117 4.521183 3.073010 3.491130 18 H 1.099294 4.780003 5.015265 3.327752 3.962340 19 H 4.368703 1.100610 2.124821 4.004382 2.593077 20 H 4.750261 1.099850 2.136422 4.376445 2.974805 21 H 5.442777 2.208475 1.088266 6.004523 4.735156 22 H 3.486062 4.761829 6.007861 1.088042 2.221076 23 H 3.491102 2.683215 3.945066 2.132991 1.101111 24 H 3.962355 2.863596 4.325828 2.147686 1.099294 25 H 2.691582 3.511244 4.294675 2.683456 2.691575 11 12 13 14 15 11 C 0.000000 12 Cl 1.787213 0.000000 13 H 3.929988 5.597827 0.000000 14 H 4.203919 4.056573 6.927220 0.000000 15 H 2.906451 3.129556 5.106302 2.487486 0.000000 16 H 3.516502 4.338541 4.762788 2.577600 1.749287 17 H 3.481431 4.984695 2.687548 4.702272 3.244967 18 H 2.972505 4.266566 2.453031 5.050168 2.871179 19 H 3.516499 4.338574 5.711707 4.069323 4.684332 20 H 2.906454 3.129611 6.091162 4.145980 4.577235 21 H 4.203914 4.056574 7.333303 2.403513 4.145959 22 H 3.929977 5.597823 2.409353 7.333304 6.091177 23 H 3.481417 4.984703 4.005982 5.560109 5.224488 24 H 2.972518 4.266604 4.203557 6.093290 5.511859 25 H 1.085493 2.377378 3.416999 5.253032 3.675808 16 17 18 19 20 16 H 0.000000 17 H 2.263438 0.000000 18 H 2.907730 1.751732 0.000000 19 H 4.125442 4.498208 5.329796 0.000000 20 H 4.684376 5.224513 5.511855 1.749316 0.000000 21 H 4.069370 5.560147 6.093306 2.577602 2.487499 22 H 5.711745 4.006019 4.203540 4.762792 5.106273 23 H 4.498221 3.662838 4.558851 2.263421 3.244943 24 H 5.329827 4.558885 4.836333 2.907725 2.871133 25 H 4.291798 3.744987 2.938036 4.291799 3.675804 21 22 23 24 25 21 H 0.000000 22 H 6.927227 0.000000 23 H 4.702267 2.687568 0.000000 24 H 5.050146 2.453042 1.751734 0.000000 25 H 5.253026 3.416980 3.744977 2.938059 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 -2.792483 -0.074141 0.668005 2 6 0 2.041706 1.341860 0.665934 3 6 0 0.892913 0.877387 1.514476 4 6 0 -0.260055 0.215672 0.766261 5 6 0 -0.260054 0.215840 -0.766211 6 6 0 -1.600722 0.319632 1.498255 7 6 0 0.892902 0.877741 -1.514296 8 6 0 2.041711 1.341997 -0.665646 9 6 0 -2.792487 -0.073996 -0.668020 10 6 0 -1.600717 0.319976 -1.498179 11 6 0 -0.020844 -1.057995 -0.000126 12 17 0 1.541289 -1.926254 -0.000206 13 1 0 -3.695489 -0.357755 1.204636 14 1 0 2.920853 1.694167 1.201935 15 1 0 1.264272 0.190028 2.288623 16 1 0 0.491804 1.743207 2.062941 17 1 0 -1.727176 1.361425 1.831593 18 1 0 -1.565009 -0.281209 2.418126 19 1 0 0.491780 1.743718 -2.062500 20 1 0 1.264231 0.190560 -2.288612 21 1 0 2.920857 1.694421 -1.201578 22 1 0 -3.695488 -0.357515 -1.204717 23 1 0 -1.727178 1.361858 -1.831245 24 1 0 -1.565008 -0.280624 -2.418207 25 1 0 -0.831575 -1.779805 -0.000208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189720 0.7209599 0.6830948 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 809.7181200661 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153027091 A.U. after 11 cycles Convg = 0.4643D-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 0.000724617 0.000132384 -0.000054236 2 6 -0.000751782 -0.000189177 -0.000183413 3 6 -0.000068648 -0.000337056 0.000034307 4 6 -0.001360488 -0.000706769 -0.002080253 5 6 -0.001367128 0.000622804 -0.002112041 6 6 -0.000468195 0.000687807 0.000235899 7 6 -0.000068538 0.000326876 0.000023867 8 6 -0.000751586 0.000182895 -0.000193029 9 6 0.000721295 -0.000128792 -0.000046664 10 6 -0.000459324 -0.000680163 0.000259480 11 6 0.003516096 0.000043587 0.001986415 12 17 0.000367168 0.000012266 0.000540255 13 1 -0.000043862 0.000020481 -0.000271276 14 1 0.000149970 -0.000028253 -0.000356903 15 1 0.000122350 -0.000035168 0.000189982 16 1 -0.000152241 -0.000016665 0.000415312 17 1 0.000576863 -0.000301455 0.000136159 18 1 -0.000077432 -0.000024690 0.000116592 19 1 -0.000152098 0.000036416 0.000415658 20 1 0.000121086 0.000045199 0.000186155 21 1 0.000150720 0.000012629 -0.000357704 22 1 -0.000045973 -0.000032976 -0.000271515 23 1 0.000575588 0.000309018 0.000125719 24 1 -0.000077628 0.000028195 0.000116082 25 1 -0.001180831 0.000020607 0.001145150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516096 RMS 0.000719175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001979167 RMS 0.000394864 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.11D-04 DEPred=-4.69D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 4.61D-01 DXNew= 1.2999D+00 1.3830D+00 Trust test= 1.30D+00 RLast= 4.61D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00249 0.00838 0.01070 0.01220 0.01553 Eigenvalues --- 0.01626 0.01840 0.01881 0.02002 0.02079 Eigenvalues --- 0.02758 0.02924 0.03207 0.03828 0.04112 Eigenvalues --- 0.04332 0.04562 0.05705 0.05898 0.05903 Eigenvalues --- 0.05919 0.08119 0.09758 0.09833 0.09852 Eigenvalues --- 0.10021 0.10055 0.10228 0.10253 0.10585 Eigenvalues --- 0.11453 0.11679 0.15588 0.15998 0.16000 Eigenvalues --- 0.16015 0.16061 0.18237 0.18447 0.19980 Eigenvalues --- 0.21875 0.22022 0.23263 0.24974 0.27656 Eigenvalues --- 0.29821 0.30679 0.31007 0.31364 0.32132 Eigenvalues --- 0.32199 0.32274 0.32303 0.32306 0.32314 Eigenvalues --- 0.32421 0.32455 0.32676 0.32807 0.33335 Eigenvalues --- 0.33594 0.34125 0.34162 0.34262 0.34294 Eigenvalues --- 0.35126 0.38242 0.56500 0.57463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.61991773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91517 -1.52773 0.61256 Iteration 1 RMS(Cart)= 0.03726899 RMS(Int)= 0.00066268 Iteration 2 RMS(Cart)= 0.00087727 RMS(Int)= 0.00015621 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84381 0.00056 0.00016 -0.00025 -0.00004 2.84378 R2 2.52472 -0.00018 -0.00091 0.00060 -0.00020 2.52452 R3 2.05610 -0.00004 0.00061 -0.00037 0.00024 2.05633 R4 2.83804 0.00058 -0.00033 -0.00001 -0.00027 2.83777 R5 2.51632 0.00034 0.00076 -0.00021 0.00067 2.51699 R6 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R7 2.88270 0.00072 0.00361 -0.00213 0.00143 2.88413 R8 2.07842 0.00015 0.00117 0.00028 0.00145 2.07987 R9 2.07986 -0.00036 -0.00118 -0.00023 -0.00141 2.07845 R10 2.89595 0.00017 0.00068 0.00073 0.00103 2.89699 R11 2.89320 0.00035 0.00107 -0.00264 -0.00162 2.89158 R12 2.84515 0.00198 0.00283 0.00267 0.00558 2.85073 R13 2.88272 0.00072 0.00362 -0.00214 0.00142 2.88413 R14 2.89319 0.00035 0.00108 -0.00264 -0.00161 2.89159 R15 2.84513 0.00198 0.00282 0.00268 0.00559 2.85072 R16 2.08079 -0.00015 -0.00120 0.00067 -0.00053 2.08026 R17 2.07737 0.00007 0.00059 0.00056 0.00115 2.07851 R18 2.83805 0.00058 -0.00032 -0.00002 -0.00027 2.83778 R19 2.07985 -0.00036 -0.00119 -0.00021 -0.00141 2.07845 R20 2.07841 0.00015 0.00117 0.00028 0.00145 2.07986 R21 2.05653 -0.00011 0.00039 -0.00038 0.00001 2.05654 R22 2.84383 0.00056 0.00016 -0.00026 -0.00004 2.84378 R23 2.05610 -0.00004 0.00060 -0.00037 0.00023 2.05633 R24 2.08080 -0.00016 -0.00121 0.00067 -0.00054 2.08026 R25 2.07737 0.00007 0.00059 0.00056 0.00115 2.07851 R26 3.37734 0.00017 -0.00727 0.00205 -0.00522 3.37213 R27 2.05128 -0.00068 -0.00040 0.00015 -0.00025 2.05103 A1 2.15517 -0.00023 0.00407 0.00116 0.00492 2.16010 A2 2.04132 0.00012 -0.00035 -0.00300 -0.00320 2.03813 A3 2.08660 0.00011 -0.00375 0.00179 -0.00182 2.08479 A4 2.17128 -0.00024 0.00086 0.00163 0.00207 2.17335 A5 2.02615 0.00003 -0.00035 -0.00241 -0.00251 2.02364 A6 2.08575 0.00021 -0.00056 0.00076 0.00045 2.08619 A7 2.02103 0.00045 0.00278 -0.00061 0.00151 2.02254 A8 1.90996 0.00012 -0.00428 0.00432 0.00027 1.91022 A9 1.89340 -0.00036 0.00148 -0.00315 -0.00149 1.89191 A10 1.90640 -0.00021 -0.00291 0.00153 -0.00118 1.90522 A11 1.88621 -0.00005 0.00410 -0.00222 0.00206 1.88828 A12 1.83789 0.00002 -0.00139 0.00004 -0.00144 1.83645 A13 2.08339 -0.00020 0.00002 0.00175 0.00151 2.08490 A14 1.98001 0.00043 0.00148 0.00078 0.00254 1.98255 A15 2.09041 0.00061 -0.00543 0.00043 -0.00518 2.08523 A16 2.06929 -0.00023 0.00332 0.00149 0.00465 2.07394 A17 2.02633 -0.00112 -0.00104 -0.00560 -0.00677 2.01956 A18 2.08340 -0.00020 0.00003 0.00174 0.00151 2.08491 A19 2.06929 -0.00023 0.00331 0.00151 0.00465 2.07394 A20 1.97999 0.00043 0.00146 0.00080 0.00254 1.98252 A21 2.09043 0.00061 -0.00540 0.00042 -0.00516 2.08526 A22 2.02634 -0.00112 -0.00104 -0.00561 -0.00678 2.01956 A23 1.99537 0.00050 0.00357 -0.00001 0.00309 1.99845 A24 1.90037 -0.00045 -0.00178 -0.00132 -0.00301 1.89736 A25 1.92236 -0.00009 -0.00286 0.00039 -0.00230 1.92006 A26 1.88551 0.00029 0.00376 0.00322 0.00707 1.89258 A27 1.91188 -0.00023 -0.00150 -0.00137 -0.00268 1.90920 A28 1.84163 -0.00006 -0.00146 -0.00093 -0.00245 1.83918 A29 2.02101 0.00046 0.00277 -0.00060 0.00152 2.02254 A30 1.88621 -0.00005 0.00408 -0.00221 0.00205 1.88826 A31 1.90638 -0.00021 -0.00291 0.00154 -0.00117 1.90522 A32 1.89338 -0.00036 0.00147 -0.00314 -0.00149 1.89189 A33 1.90997 0.00012 -0.00427 0.00432 0.00028 1.91025 A34 1.83794 0.00001 -0.00138 0.00000 -0.00146 1.83648 A35 2.17128 -0.00024 0.00086 0.00163 0.00206 2.17334 A36 2.08576 0.00021 -0.00056 0.00075 0.00044 2.08620 A37 2.02615 0.00003 -0.00034 -0.00240 -0.00250 2.02365 A38 2.15516 -0.00023 0.00407 0.00117 0.00493 2.16009 A39 2.08661 0.00011 -0.00375 0.00179 -0.00182 2.08479 A40 2.04133 0.00012 -0.00034 -0.00300 -0.00320 2.03813 A41 1.99537 0.00050 0.00357 -0.00001 0.00309 1.99845 A42 1.88551 0.00029 0.00376 0.00321 0.00706 1.89257 A43 1.91190 -0.00023 -0.00151 -0.00137 -0.00268 1.90921 A44 1.90035 -0.00045 -0.00179 -0.00131 -0.00301 1.89734 A45 1.92237 -0.00009 -0.00286 0.00040 -0.00229 1.92008 A46 1.84163 -0.00006 -0.00145 -0.00093 -0.00245 1.83919 A47 2.15301 0.00024 0.00106 -0.00345 -0.00237 2.15064 A48 2.03075 0.00097 -0.00583 0.00804 0.00233 2.03308 A49 2.15303 0.00023 0.00107 -0.00347 -0.00238 2.15065 A50 2.03075 0.00097 -0.00583 0.00806 0.00233 2.03308 A51 1.90685 -0.00115 0.00610 -0.00507 0.00096 1.90782 D1 -0.38156 0.00007 0.03171 0.00793 0.03969 -0.34186 D2 1.72868 0.00044 0.03759 0.01110 0.04865 1.77734 D3 -2.54293 0.00007 0.03324 0.00945 0.04277 -2.50016 D4 2.77460 0.00005 0.03375 0.01182 0.04559 2.82020 D5 -1.39834 0.00042 0.03962 0.01499 0.05456 -1.34379 D6 0.61323 0.00005 0.03528 0.01334 0.04867 0.66190 D7 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D8 -3.12669 -0.00002 0.00205 0.00405 0.00607 -3.12062 D9 3.12666 0.00002 -0.00208 -0.00402 -0.00607 3.12058 D10 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D11 0.13250 -0.00013 -0.03298 -0.02453 -0.05750 0.07500 D12 2.29576 0.00002 -0.03828 -0.01939 -0.05773 2.23803 D13 -1.99085 -0.00010 -0.04140 -0.01877 -0.06010 -2.05094 D14 -3.00622 -0.00024 -0.04211 -0.01691 -0.05902 -3.06525 D15 -0.84296 -0.00009 -0.04742 -0.01177 -0.05925 -0.90221 D16 1.15361 -0.00021 -0.05053 -0.01115 -0.06161 1.09200 D17 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00005 D18 -3.13864 -0.00011 -0.00943 0.00787 -0.00156 -3.14020 D19 3.13867 0.00011 0.00946 -0.00787 0.00158 3.14025 D20 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D21 -0.12542 0.00012 0.03122 0.02321 0.05446 -0.07096 D22 -2.69729 0.00019 0.02189 0.01587 0.03782 -2.65947 D23 1.08689 0.00074 0.02965 0.02458 0.05419 1.14108 D24 -2.29053 -0.00020 0.03724 0.01663 0.05394 -2.23659 D25 1.42078 -0.00013 0.02791 0.00929 0.03730 1.45808 D26 -1.07822 0.00042 0.03567 0.01799 0.05367 -1.02455 D27 2.00177 -0.00008 0.03821 0.01697 0.05515 2.05691 D28 -0.57011 -0.00002 0.02889 0.00963 0.03851 -0.53160 D29 -3.06912 0.00053 0.03665 0.01833 0.05488 -3.01423 D30 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 D31 -2.54305 -0.00014 -0.00916 -0.00751 -0.01676 -2.55982 D32 2.54305 0.00014 0.00914 0.00750 0.01673 2.55977 D33 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D34 2.93827 -0.00011 -0.02210 -0.00008 -0.02225 2.91603 D35 0.81983 -0.00007 -0.02487 -0.00073 -0.02562 0.79421 D36 -1.17794 -0.00004 -0.02439 -0.00065 -0.02512 -1.20306 D37 0.36142 -0.00005 -0.03019 -0.00745 -0.03767 0.32376 D38 -1.75702 -0.00001 -0.03296 -0.00810 -0.04104 -1.79806 D39 2.52840 0.00002 -0.03248 -0.00802 -0.04054 2.48786 D40 -0.82111 0.00001 -0.03134 -0.00622 -0.03753 -0.85864 D41 -2.93956 0.00005 -0.03411 -0.00687 -0.04090 -2.98046 D42 1.34586 0.00008 -0.03364 -0.00679 -0.04040 1.30546 D43 0.07602 0.00021 -0.00200 -0.00573 -0.00757 0.06845 D44 2.52056 -0.00013 0.00217 -0.00806 -0.00561 2.51495 D45 -2.40671 0.00021 0.00519 0.00089 0.00586 -2.40085 D46 0.03783 -0.00013 0.00936 -0.00145 0.00782 0.04565 D47 0.12546 -0.00012 -0.03116 -0.02323 -0.05441 0.07104 D48 -2.00168 0.00008 -0.03812 -0.01701 -0.05510 -2.05678 D49 2.29056 0.00020 -0.03716 -0.01664 -0.05386 2.23670 D50 2.69731 -0.00019 -0.02188 -0.01586 -0.03779 2.65952 D51 0.57017 0.00001 -0.02884 -0.00964 -0.03848 0.53169 D52 -1.42077 0.00013 -0.02788 -0.00927 -0.03724 -1.45801 D53 -1.08687 -0.00074 -0.02961 -0.02458 -0.05415 -1.14102 D54 3.06917 -0.00053 -0.03658 -0.01836 -0.05484 3.01433 D55 1.07823 -0.00041 -0.03561 -0.01799 -0.05360 1.02463 D56 -0.36145 0.00005 0.03016 0.00748 0.03767 -0.32377 D57 1.75697 0.00001 0.03293 0.00813 0.04104 1.79802 D58 -2.52845 -0.00002 0.03246 0.00804 0.04055 -2.48790 D59 -2.93827 0.00011 0.02211 0.00009 0.02227 -2.91600 D60 -0.81985 0.00007 0.02488 0.00074 0.02564 -0.79422 D61 1.17791 0.00004 0.02441 0.00065 0.02514 1.20305 D62 0.82111 -0.00001 0.03132 0.00624 0.03753 0.85864 D63 2.93953 -0.00005 0.03408 0.00689 0.04089 2.98042 D64 -1.34589 -0.00008 0.03361 0.00680 0.04040 -1.30549 D65 -0.07598 -0.00021 0.00202 0.00569 0.00754 -0.06844 D66 -2.52055 0.00013 -0.00216 0.00803 0.00559 -2.51496 D67 2.40673 -0.00021 -0.00516 -0.00093 -0.00587 2.40086 D68 -0.03783 0.00013 -0.00933 0.00141 -0.00783 -0.04566 D69 -0.13256 0.00013 0.03293 0.02454 0.05747 -0.07509 D70 3.00621 0.00024 0.04208 0.01691 0.05900 3.06520 D71 1.99075 0.00010 0.04132 0.01880 0.06005 2.05080 D72 -1.15366 0.00021 0.05047 0.01118 0.06158 -1.09208 D73 -2.29580 -0.00002 0.03822 0.01939 0.05767 -2.23814 D74 0.84297 0.00009 0.04737 0.01176 0.05920 0.90216 D75 0.38158 -0.00007 -0.03168 -0.00796 -0.03968 0.34190 D76 -1.72864 -0.00044 -0.03755 -0.01111 -0.04863 -1.77728 D77 2.54297 -0.00007 -0.03321 -0.00946 -0.04275 2.50022 D78 -2.77457 -0.00005 -0.03372 -0.01186 -0.04561 -2.82018 D79 1.39839 -0.00042 -0.03960 -0.01501 -0.05456 1.34384 D80 -0.61317 -0.00005 -0.03526 -0.01337 -0.04868 -0.66185 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.162041 0.001800 NO RMS Displacement 0.037213 0.001200 NO Predicted change in Energy=-1.602977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261866 -0.679193 -0.550664 2 6 0 -6.277104 -0.680172 -0.216138 3 6 0 -5.042110 -1.526718 -0.101252 4 6 0 -3.730915 -0.769644 0.090933 5 6 0 -3.733881 0.763063 0.060132 6 6 0 -2.508273 -1.516056 -0.447030 7 6 0 -5.047968 1.506738 -0.162269 8 6 0 -6.279684 0.651493 -0.242895 9 6 0 -1.264444 0.656453 -0.577495 10 6 0 -2.514091 1.491978 -0.507485 11 6 0 -3.509848 0.022869 1.355353 12 17 0 -4.671909 0.047827 2.709334 13 1 0 -0.317145 -1.213984 -0.625508 14 1 0 -7.220103 -1.219759 -0.278888 15 1 0 -5.167035 -2.247390 0.721177 16 1 0 -4.954992 -2.138863 -1.010864 17 1 0 -2.752668 -1.910675 -1.445210 18 1 0 -2.316672 -2.400922 0.177539 19 1 0 -4.963136 2.082064 -1.095815 20 1 0 -5.175716 2.259453 0.630483 21 1 0 -7.224759 1.184471 -0.327199 22 1 0 -0.321787 1.191452 -0.673819 23 1 0 -2.759929 1.845182 -1.520711 24 1 0 -2.325976 2.401981 0.080982 25 1 0 -2.498791 0.032752 1.749906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.026382 0.000000 3 C 3.900066 1.501682 0.000000 4 C 2.552651 2.566199 1.526214 0.000000 5 C 2.926436 2.937216 2.642084 1.533019 0.000000 6 C 1.504862 3.867312 2.557344 1.530160 2.636989 7 C 4.389045 2.509233 3.034076 2.642093 1.526218 8 C 5.200379 1.331936 2.509234 2.937226 2.566201 9 C 1.335918 5.200376 4.389055 2.926436 2.552656 10 C 2.506773 4.354697 3.958337 2.636986 1.530161 11 C 3.029722 3.259073 2.621211 1.508544 1.508535 12 Cl 4.773315 3.415409 3.242782 2.899957 2.899954 13 H 1.088164 5.997803 4.764235 3.516326 4.006606 14 H 5.988878 1.088273 2.206679 3.537486 4.024955 15 H 4.396267 2.137050 1.100619 2.154851 3.399079 16 H 3.997699 2.123052 1.099866 2.141748 3.325555 17 H 2.130551 3.930191 2.682385 2.149105 3.221444 18 H 2.146450 4.336010 2.875755 2.160706 3.468871 19 H 4.649852 3.182812 3.744156 3.325504 2.141739 20 H 5.034776 3.251341 3.858547 3.399117 2.154849 21 H 6.251341 2.094583 3.487916 4.024965 3.537491 22 H 2.097195 6.259254 5.477019 4.006607 3.516331 23 H 3.091545 4.522151 4.311952 3.221417 2.149100 24 H 3.320382 5.019897 4.779673 3.468884 2.160714 25 H 2.707299 4.318477 3.511012 2.216790 2.216786 6 7 8 9 10 6 C 0.000000 7 C 3.958336 0.000000 8 C 4.354708 1.501689 0.000000 9 C 2.506776 3.900059 5.026392 0.000000 10 C 3.008647 2.557328 3.867314 1.504866 0.000000 11 C 2.572942 2.621232 3.259073 3.029715 2.572932 12 Cl 4.133967 3.242830 3.415408 4.773310 4.133965 13 H 2.219040 5.477007 6.259254 2.097191 3.487510 14 H 4.724130 3.487915 2.094580 6.251337 5.436205 15 H 2.994758 3.858514 3.251298 5.034786 4.746640 16 H 2.586935 3.744218 3.182871 4.649919 4.403907 17 H 1.100825 4.311966 4.522179 3.091583 3.537555 18 H 1.099902 4.779671 5.019907 3.320362 3.957638 19 H 4.403833 1.099866 2.123042 3.997668 2.586920 20 H 4.746658 1.100616 2.137071 4.396234 2.994702 21 H 5.436216 2.206689 1.088274 5.988891 4.724136 22 H 3.487514 4.764230 5.997816 1.088166 2.219050 23 H 3.537520 2.682357 3.930189 2.130542 1.100826 24 H 3.957656 2.875739 4.336002 2.146465 1.099902 25 H 2.688015 3.511033 4.318478 2.707288 2.688008 11 12 13 14 15 11 C 0.000000 12 Cl 1.784453 0.000000 13 H 3.955624 5.628259 0.000000 14 H 4.240384 4.126686 6.911657 0.000000 15 H 2.881410 3.076677 5.138377 2.504244 0.000000 16 H 3.515752 4.324537 4.744842 2.551718 1.748343 17 H 3.486412 4.977896 2.662529 4.668581 3.261254 18 H 2.947147 4.237156 2.460043 5.064297 2.905802 19 H 3.515758 4.324591 5.715798 4.082072 4.699703 20 H 2.881469 3.076806 6.103113 4.136592 4.507764 21 H 4.240385 4.126685 7.318244 2.404720 4.136543 22 H 3.955611 5.628247 2.405925 7.318243 6.103121 23 H 3.486395 4.977895 4.015853 5.552400 5.250654 24 H 2.947160 4.237178 4.196395 6.099097 5.486175 25 H 1.085360 2.375536 3.457819 5.289194 3.657439 16 17 18 19 20 16 H 0.000000 17 H 2.256315 0.000000 18 H 2.905462 1.750357 0.000000 19 H 4.221790 4.577140 5.359325 0.000000 20 H 4.699779 5.250679 5.486200 1.748360 0.000000 21 H 4.082130 5.552429 6.099108 2.551741 2.504260 22 H 5.715872 4.015896 4.196371 4.744828 5.138333 23 H 4.577212 3.756622 4.594554 2.256274 3.261179 24 H 5.359395 4.594597 4.803882 2.905479 2.905733 25 H 4.286104 3.748350 2.903148 4.286118 3.657491 21 22 23 24 25 21 H 0.000000 22 H 6.911673 0.000000 23 H 4.668589 2.662542 0.000000 24 H 5.064289 2.460057 1.750360 0.000000 25 H 5.289196 3.457799 3.748337 2.903174 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 -2.794407 -0.048589 0.667958 2 6 0 2.024759 1.379753 0.666094 3 6 0 0.902182 0.859528 1.517116 4 6 0 -0.256722 0.209225 0.766531 5 6 0 -0.256721 0.209369 -0.766488 6 6 0 -1.593933 0.303418 1.504356 7 6 0 0.902154 0.859863 -1.516960 8 6 0 2.024764 1.379876 -0.665842 9 6 0 -2.794409 -0.048475 -0.667960 10 6 0 -1.593934 0.303706 -1.504291 11 6 0 -0.020799 -1.068394 -0.000108 12 17 0 1.539277 -1.934670 -0.000185 13 1 0 -3.709065 -0.296167 1.202940 14 1 0 2.884466 1.776595 1.202525 15 1 0 1.301235 0.145853 2.253856 16 1 0 0.501419 1.693955 2.111107 17 1 0 -1.713459 1.331803 1.878462 18 1 0 -1.561263 -0.331507 2.401901 19 1 0 0.501356 1.694463 -2.110684 20 1 0 1.301159 0.146379 -2.253908 21 1 0 2.884473 1.776819 -1.202195 22 1 0 -3.709066 -0.295972 -1.202985 23 1 0 -1.713470 1.332176 -1.878160 24 1 0 -1.561262 -0.331015 -2.401981 25 1 0 -0.831830 -1.789668 -0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081548 0.7219475 0.6822560 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 809.1108683805 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153295620 A.U. after 11 cycles Convg = 0.2944D-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 0.000518453 0.000263031 -0.000103059 2 6 -0.000485741 0.000153554 0.000055819 3 6 0.000176603 -0.000436036 0.000153473 4 6 -0.001155103 -0.000451265 -0.000403111 5 6 -0.001156491 0.000433817 -0.000425851 6 6 -0.000030952 0.000453097 0.000114401 7 6 0.000174573 0.000435507 0.000136893 8 6 -0.000482016 -0.000151569 0.000060167 9 6 0.000517576 -0.000263503 -0.000091831 10 6 -0.000027018 -0.000449594 0.000130165 11 6 0.003299170 -0.000010406 -0.000767543 12 17 -0.000557351 0.000015132 0.000797592 13 1 -0.000080562 -0.000009643 -0.000073550 14 1 0.000057125 0.000056154 -0.000180241 15 1 -0.000016365 0.000237817 -0.000086102 16 1 -0.000038382 0.000010808 0.000079230 17 1 0.000232199 -0.000046445 -0.000010656 18 1 -0.000102467 0.000051703 -0.000032536 19 1 -0.000038564 -0.000005329 0.000081360 20 1 -0.000016567 -0.000239929 -0.000076633 21 1 0.000057836 -0.000063297 -0.000178361 22 1 -0.000081909 0.000005645 -0.000074578 23 1 0.000232104 0.000047759 -0.000011725 24 1 -0.000102144 -0.000054488 -0.000030127 25 1 -0.000894006 0.000017480 0.000936806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299170 RMS 0.000516804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000970346 RMS 0.000222306 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.69D-04 DEPred=-1.60D-04 R= 1.68D+00 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.1861D+00 1.1089D+00 Trust test= 1.68D+00 RLast= 3.70D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00826 0.01071 0.01222 0.01543 Eigenvalues --- 0.01625 0.01837 0.01878 0.02003 0.02078 Eigenvalues --- 0.02752 0.02919 0.03203 0.03815 0.04007 Eigenvalues --- 0.04269 0.04542 0.05687 0.05854 0.05891 Eigenvalues --- 0.05899 0.07825 0.09785 0.09799 0.09887 Eigenvalues --- 0.10043 0.10075 0.10208 0.10302 0.10463 Eigenvalues --- 0.11463 0.11695 0.15641 0.15996 0.16000 Eigenvalues --- 0.16015 0.16066 0.18429 0.18607 0.19568 Eigenvalues --- 0.21919 0.22006 0.22923 0.24036 0.27771 Eigenvalues --- 0.29910 0.30721 0.30884 0.31365 0.31728 Eigenvalues --- 0.32208 0.32273 0.32298 0.32303 0.32313 Eigenvalues --- 0.32419 0.32455 0.32743 0.32770 0.33363 Eigenvalues --- 0.33599 0.33908 0.34162 0.34218 0.34293 Eigenvalues --- 0.34638 0.35316 0.56547 0.57466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.98912333D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53954 -0.65030 -0.00158 0.11235 Iteration 1 RMS(Cart)= 0.01519618 RMS(Int)= 0.00011539 Iteration 2 RMS(Cart)= 0.00015635 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84378 0.00036 0.00097 -0.00039 0.00058 2.84435 R2 2.52452 -0.00028 -0.00006 -0.00090 -0.00097 2.52355 R3 2.05633 -0.00006 -0.00002 -0.00008 -0.00010 2.05623 R4 2.83777 0.00038 0.00104 -0.00003 0.00101 2.83878 R5 2.51699 -0.00017 0.00083 -0.00109 -0.00026 2.51673 R6 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R7 2.88413 0.00033 0.00064 0.00005 0.00069 2.88482 R8 2.07987 -0.00022 0.00057 -0.00109 -0.00052 2.07935 R9 2.07845 -0.00007 -0.00078 0.00047 -0.00031 2.07814 R10 2.89699 -0.00007 -0.00075 0.00067 -0.00007 2.89692 R11 2.89158 0.00025 0.00020 -0.00015 0.00006 2.89164 R12 2.85073 0.00066 0.00476 -0.00145 0.00330 2.85404 R13 2.88413 0.00033 0.00063 0.00004 0.00068 2.88481 R14 2.89159 0.00025 0.00020 -0.00015 0.00006 2.89164 R15 2.85072 0.00066 0.00477 -0.00146 0.00331 2.85403 R16 2.08026 -0.00003 -0.00023 0.00029 0.00006 2.08032 R17 2.07851 -0.00008 0.00043 -0.00027 0.00016 2.07867 R18 2.83778 0.00038 0.00103 -0.00003 0.00100 2.83878 R19 2.07845 -0.00007 -0.00077 0.00047 -0.00031 2.07814 R20 2.07986 -0.00022 0.00057 -0.00108 -0.00052 2.07935 R21 2.05654 -0.00007 -0.00018 0.00006 -0.00013 2.05641 R22 2.84378 0.00036 0.00096 -0.00039 0.00057 2.84435 R23 2.05633 -0.00006 -0.00003 -0.00008 -0.00010 2.05623 R24 2.08026 -0.00003 -0.00023 0.00029 0.00006 2.08032 R25 2.07851 -0.00008 0.00043 -0.00027 0.00016 2.07867 R26 3.37213 0.00097 -0.00030 0.00386 0.00356 3.37569 R27 2.05103 -0.00049 -0.00128 -0.00022 -0.00150 2.04953 A1 2.16010 -0.00018 0.00045 -0.00055 -0.00005 2.16005 A2 2.03813 0.00004 -0.00062 -0.00041 -0.00106 2.03707 A3 2.08479 0.00013 0.00012 0.00093 0.00102 2.08581 A4 2.17335 -0.00014 0.00025 0.00014 0.00037 2.17371 A5 2.02364 0.00010 -0.00098 0.00051 -0.00047 2.02318 A6 2.08619 0.00004 0.00073 -0.00065 0.00010 2.08629 A7 2.02254 0.00026 0.00017 0.00041 0.00058 2.02312 A8 1.91022 -0.00006 0.00177 -0.00199 -0.00020 1.91002 A9 1.89191 -0.00016 -0.00138 0.00005 -0.00131 1.89060 A10 1.90522 -0.00006 0.00035 0.00010 0.00045 1.90567 A11 1.88828 -0.00006 -0.00029 0.00050 0.00024 1.88851 A12 1.83645 0.00006 -0.00081 0.00103 0.00021 1.83667 A13 2.08490 -0.00012 0.00065 -0.00023 0.00040 2.08530 A14 1.98255 0.00029 0.00181 0.00030 0.00208 1.98463 A15 2.08523 0.00037 -0.00102 0.00096 -0.00009 2.08514 A16 2.07394 -0.00017 0.00073 -0.00088 -0.00010 2.07384 A17 2.01956 -0.00063 -0.00453 0.00007 -0.00443 2.01513 A18 2.08491 -0.00012 0.00064 -0.00023 0.00039 2.08530 A19 2.07394 -0.00017 0.00073 -0.00088 -0.00010 2.07383 A20 1.98252 0.00029 0.00182 0.00031 0.00210 1.98463 A21 2.08526 0.00037 -0.00102 0.00094 -0.00010 2.08516 A22 2.01956 -0.00063 -0.00453 0.00007 -0.00443 2.01512 A23 1.99845 0.00036 0.00235 0.00105 0.00348 2.00193 A24 1.89736 -0.00024 -0.00276 -0.00011 -0.00293 1.89442 A25 1.92006 -0.00006 -0.00041 -0.00023 -0.00065 1.91941 A26 1.89258 0.00007 0.00383 -0.00010 0.00372 1.89630 A27 1.90920 -0.00017 -0.00142 -0.00101 -0.00245 1.90675 A28 1.83918 0.00001 -0.00187 0.00036 -0.00150 1.83768 A29 2.02254 0.00026 0.00019 0.00041 0.00059 2.02312 A30 1.88826 -0.00006 -0.00029 0.00051 0.00024 1.88850 A31 1.90522 -0.00006 0.00036 0.00010 0.00046 1.90567 A32 1.89189 -0.00016 -0.00138 0.00006 -0.00130 1.89058 A33 1.91025 -0.00006 0.00177 -0.00200 -0.00021 1.91004 A34 1.83648 0.00005 -0.00084 0.00103 0.00018 1.83666 A35 2.17334 -0.00014 0.00024 0.00015 0.00037 2.17371 A36 2.08620 0.00004 0.00072 -0.00064 0.00009 2.08629 A37 2.02365 0.00010 -0.00097 0.00050 -0.00047 2.02318 A38 2.16009 -0.00017 0.00046 -0.00055 -0.00004 2.16005 A39 2.08479 0.00013 0.00012 0.00093 0.00102 2.08581 A40 2.03813 0.00004 -0.00062 -0.00041 -0.00106 2.03707 A41 1.99845 0.00036 0.00235 0.00105 0.00348 2.00193 A42 1.89257 0.00007 0.00382 -0.00010 0.00372 1.89630 A43 1.90921 -0.00017 -0.00142 -0.00101 -0.00246 1.90675 A44 1.89734 -0.00024 -0.00276 -0.00010 -0.00292 1.89442 A45 1.92008 -0.00006 -0.00041 -0.00024 -0.00066 1.91942 A46 1.83919 0.00001 -0.00187 0.00036 -0.00150 1.83768 A47 2.15064 -0.00010 -0.00135 -0.00314 -0.00453 2.14611 A48 2.03308 0.00072 0.00568 0.00367 0.00938 2.04246 A49 2.15065 -0.00010 -0.00136 -0.00313 -0.00454 2.14611 A50 2.03308 0.00072 0.00568 0.00366 0.00937 2.04245 A51 1.90782 -0.00062 -0.00424 -0.00088 -0.00511 1.90271 D1 -0.34186 0.00002 0.01252 -0.00140 0.01109 -0.33078 D2 1.77734 0.00018 0.01699 -0.00091 0.01606 1.79339 D3 -2.50016 0.00003 0.01297 -0.00066 0.01228 -2.48788 D4 2.82020 0.00000 0.01508 0.00020 0.01526 2.83546 D5 -1.34379 0.00016 0.01955 0.00069 0.02023 -1.32356 D6 0.66190 0.00000 0.01552 0.00094 0.01645 0.67835 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -3.12062 -0.00002 0.00264 0.00165 0.00432 -3.11630 D9 3.12058 0.00002 -0.00263 -0.00165 -0.00430 3.11629 D10 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 D11 0.07500 -0.00001 -0.02027 -0.00506 -0.02531 0.04969 D12 2.23803 0.00006 -0.01820 -0.00626 -0.02444 2.21359 D13 -2.05094 0.00001 -0.01897 -0.00605 -0.02500 -2.07594 D14 -3.06525 -0.00011 -0.02284 -0.00597 -0.02881 -3.09405 D15 -0.90221 -0.00004 -0.02077 -0.00717 -0.02794 -0.93015 D16 1.09200 -0.00009 -0.02154 -0.00696 -0.02850 1.06350 D17 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D18 -3.14020 -0.00010 -0.00265 -0.00095 -0.00361 3.13937 D19 3.14025 0.00010 0.00265 0.00093 0.00360 -3.13934 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.07096 0.00001 0.01911 0.00480 0.02395 -0.04701 D22 -2.65947 0.00007 0.01324 0.00651 0.01972 -2.63975 D23 1.14108 0.00028 0.02034 0.00455 0.02492 1.16600 D24 -2.23659 -0.00006 0.01630 0.00708 0.02341 -2.21318 D25 1.45808 0.00001 0.01043 0.00878 0.01919 1.47728 D26 -1.02455 0.00022 0.01754 0.00683 0.02439 -1.00017 D27 2.05691 -0.00006 0.01724 0.00554 0.02281 2.07972 D28 -0.53160 0.00000 0.01137 0.00725 0.01859 -0.51301 D29 -3.01423 0.00022 0.01848 0.00530 0.02378 -2.99045 D30 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D31 -2.55982 -0.00007 -0.00656 0.00141 -0.00513 -2.56495 D32 2.55977 0.00007 0.00655 -0.00139 0.00515 2.56492 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.91603 -0.00007 -0.00592 -0.00019 -0.00611 2.90991 D35 0.79421 -0.00005 -0.00674 -0.00068 -0.00744 0.78676 D36 -1.20306 -0.00002 -0.00584 -0.00052 -0.00636 -1.20942 D37 0.32376 -0.00002 -0.01174 0.00128 -0.01047 0.31329 D38 -1.79806 0.00000 -0.01256 0.00079 -0.01180 -1.80986 D39 2.48786 0.00003 -0.01167 0.00095 -0.01072 2.47714 D40 -0.85864 0.00011 -0.01153 0.00203 -0.00950 -0.86814 D41 -2.98046 0.00012 -0.01235 0.00154 -0.01083 -2.99129 D42 1.30546 0.00016 -0.01145 0.00170 -0.00975 1.29571 D43 0.06845 0.00001 -0.00405 -0.00158 -0.00560 0.06285 D44 2.51495 -0.00020 -0.00533 -0.00226 -0.00756 2.50739 D45 -2.40085 -0.00011 0.00095 -0.00366 -0.00269 -2.40354 D46 0.04565 -0.00032 -0.00033 -0.00434 -0.00466 0.04099 D47 0.07104 -0.00001 -0.01911 -0.00484 -0.02398 0.04706 D48 -2.05678 0.00006 -0.01725 -0.00559 -0.02287 -2.07965 D49 2.23670 0.00006 -0.01629 -0.00712 -0.02344 2.21326 D50 2.65952 -0.00007 -0.01324 -0.00652 -0.01974 2.63977 D51 0.53169 0.00000 -0.01138 -0.00728 -0.01863 0.51306 D52 -1.45801 -0.00001 -0.01042 -0.00881 -0.01920 -1.47722 D53 -1.14102 -0.00028 -0.02033 -0.00458 -0.02494 -1.16596 D54 3.01433 -0.00022 -0.01848 -0.00534 -0.02382 2.99051 D55 1.02463 -0.00022 -0.01751 -0.00687 -0.02440 1.00023 D56 -0.32377 0.00002 0.01175 -0.00127 0.01048 -0.31329 D57 1.79802 0.00000 0.01257 -0.00077 0.01183 1.80985 D58 -2.48790 -0.00003 0.01168 -0.00093 0.01076 -2.47715 D59 -2.91600 0.00007 0.00593 0.00018 0.00611 -2.90990 D60 -0.79422 0.00005 0.00675 0.00069 0.00746 -0.78676 D61 1.20305 0.00002 0.00586 0.00053 0.00638 1.20943 D62 0.85864 -0.00011 0.01152 -0.00202 0.00950 0.86814 D63 2.98042 -0.00012 0.01235 -0.00152 0.01085 2.99128 D64 -1.30549 -0.00016 0.01146 -0.00168 0.00977 -1.29572 D65 -0.06844 -0.00001 0.00402 0.00159 0.00558 -0.06286 D66 -2.51496 0.00020 0.00532 0.00228 0.00757 -2.50739 D67 2.40086 0.00011 -0.00096 0.00367 0.00269 2.40355 D68 -0.04566 0.00032 0.00033 0.00436 0.00468 -0.04098 D69 -0.07509 0.00001 0.02028 0.00509 0.02535 -0.04975 D70 3.06520 0.00011 0.02284 0.00599 0.02882 3.09403 D71 2.05080 -0.00001 0.01899 0.00609 0.02506 2.07586 D72 -1.09208 0.00009 0.02155 0.00699 0.02853 -1.06355 D73 -2.23814 -0.00006 0.01819 0.00629 0.02446 -2.21368 D74 0.90216 0.00004 0.02075 0.00719 0.02794 0.93010 D75 0.34190 -0.00002 -0.01252 0.00139 -0.01110 0.33079 D76 -1.77728 -0.00018 -0.01700 0.00088 -0.01609 -1.79337 D77 2.50022 -0.00003 -0.01297 0.00063 -0.01232 2.48790 D78 -2.82018 0.00000 -0.01509 -0.00020 -0.01528 -2.83545 D79 1.34384 -0.00016 -0.01957 -0.00071 -0.02027 1.32357 D80 -0.66185 0.00000 -0.01554 -0.00095 -0.01649 -0.67835 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.073097 0.001800 NO RMS Displacement 0.015188 0.001200 NO Predicted change in Energy=-4.460672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263135 -0.679181 -0.562521 2 6 0 -6.276447 -0.680418 -0.231643 3 6 0 -5.043648 -1.527207 -0.090889 4 6 0 -3.731379 -0.769555 0.094468 5 6 0 -3.734345 0.763117 0.063658 6 6 0 -2.508677 -1.515849 -0.443610 7 6 0 -5.049511 1.507626 -0.151927 8 6 0 -6.279024 0.651109 -0.258406 9 6 0 -1.265715 0.655952 -0.589353 10 6 0 -2.514490 1.491903 -0.504070 11 6 0 -3.503315 0.022972 1.359721 12 17 0 -4.667755 0.047949 2.714144 13 1 0 -0.320545 -1.215229 -0.652862 14 1 0 -7.217243 -1.220525 -0.317558 15 1 0 -5.176148 -2.230767 0.744695 16 1 0 -4.952825 -2.157345 -0.987562 17 1 0 -2.753421 -1.922473 -1.436909 18 1 0 -2.312449 -2.394033 0.189048 19 1 0 -4.961050 2.101504 -1.073248 20 1 0 -5.184784 2.243739 0.654666 21 1 0 -7.221895 1.183683 -0.365880 22 1 0 -0.325194 1.191574 -0.701229 23 1 0 -2.760723 1.857320 -1.512895 24 1 0 -2.321713 2.395559 0.092763 25 1 0 -2.495367 0.032974 1.759998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.024219 0.000000 3 C 3.903058 1.502218 0.000000 4 C 2.555784 2.567424 1.526579 0.000000 5 C 2.929027 2.938244 2.642677 1.532984 0.000000 6 C 1.505167 3.865095 2.559417 1.530190 2.636905 7 C 4.391737 2.509833 3.035452 2.642676 1.526576 8 C 5.198201 1.331798 2.509836 2.938247 2.567423 9 C 1.335404 5.198199 4.391745 2.929024 2.555786 10 C 2.506573 4.352644 3.960098 2.636903 1.530193 11 C 3.034211 3.273753 2.622966 1.510291 1.510287 12 Cl 4.780867 3.434541 3.238923 2.899623 2.899620 13 H 1.088111 5.994682 4.766638 3.520073 4.010147 14 H 5.983683 1.088207 2.206796 3.538981 4.026257 15 H 4.407709 2.137166 1.100343 2.155294 3.392042 16 H 3.997429 2.122428 1.099702 2.142120 3.334495 17 H 2.128680 3.925186 2.685730 2.151915 3.228979 18 H 2.146307 4.338979 2.879097 2.158990 3.464839 19 H 4.654849 3.190243 3.760238 3.334461 2.142111 20 H 5.040271 3.244683 3.846532 3.392071 2.155297 21 H 6.246259 2.094460 3.488454 4.026259 3.538981 22 H 2.097307 6.256378 5.479789 4.010144 3.520076 23 H 3.095127 4.521287 4.323062 3.228972 2.151915 24 H 3.317229 5.020636 4.778153 3.464838 2.158991 25 H 2.723904 4.332681 3.514781 2.223909 2.223903 6 7 8 9 10 6 C 0.000000 7 C 3.960090 0.000000 8 C 4.352645 1.502218 0.000000 9 C 2.506574 3.903051 5.024223 0.000000 10 C 3.008365 2.559411 3.865100 1.505167 0.000000 11 C 2.570851 2.622976 3.273751 3.034206 2.570846 12 Cl 4.132613 3.238944 3.434536 4.780861 4.132609 13 H 2.218576 5.479780 6.256379 2.097307 3.487707 14 H 4.719502 3.488453 2.094461 6.246257 5.432121 15 H 3.006422 3.846498 3.244650 5.040269 4.743639 16 H 2.584813 3.760272 3.190279 4.654889 4.415456 17 H 1.100857 4.323053 4.521291 3.095140 3.547568 18 H 1.099986 4.778150 5.020640 3.317223 3.952434 19 H 4.415407 1.099703 2.122420 3.997409 2.584808 20 H 4.743654 1.100342 2.137178 4.407692 3.006392 21 H 5.432121 2.206800 1.088206 5.983688 4.719508 22 H 3.487707 4.766633 5.994687 1.088111 2.218577 23 H 3.547558 2.685716 3.925192 2.128676 1.100857 24 H 3.952437 2.879094 4.338978 2.146310 1.099985 25 H 2.693495 3.514784 4.332678 2.723893 2.693482 11 12 13 14 15 11 C 0.000000 12 Cl 1.786339 0.000000 13 H 3.964045 5.641860 0.000000 14 H 4.260612 4.159343 6.904846 0.000000 15 H 2.873320 3.054462 5.153771 2.512974 0.000000 16 H 3.516333 4.318242 4.738948 2.540497 1.748135 17 H 3.488300 4.977799 2.652132 4.655254 3.274759 18 H 2.937780 4.229286 2.462939 5.068607 2.921673 19 H 3.516337 4.318269 5.719417 4.086239 4.703164 20 H 2.873369 3.054548 6.110230 4.132461 4.475420 21 H 4.260609 4.159336 7.312029 2.404698 4.132424 22 H 3.964038 5.641851 2.407293 7.312028 6.110226 23 H 3.488294 4.977796 4.016800 5.546398 5.257703 24 H 2.937777 4.229281 4.195047 6.100052 5.475007 25 H 1.084565 2.372739 3.479907 5.308824 3.652664 16 17 18 19 20 16 H 0.000000 17 H 2.257091 0.000000 18 H 2.900349 1.749446 0.000000 19 H 4.259718 4.604157 5.368271 0.000000 20 H 4.703217 5.257712 5.475038 1.748134 0.000000 21 H 4.086274 5.546402 6.100055 2.540508 2.512977 22 H 5.719459 4.016814 4.195038 4.738938 5.153748 23 H 4.604218 3.780563 4.601256 2.257068 3.274708 24 H 5.368313 4.601268 4.790568 2.900371 2.921636 25 H 4.287853 3.756405 2.896844 4.287854 3.652698 21 22 23 24 25 21 H 0.000000 22 H 6.904854 0.000000 23 H 4.655265 2.652134 0.000000 24 H 5.068607 2.462944 1.749448 0.000000 25 H 5.308819 3.479891 3.756391 2.896831 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 -2.796613 -0.039870 0.667704 2 6 0 2.017876 1.396607 0.665924 3 6 0 0.906946 0.851725 1.517743 4 6 0 -0.254611 0.206080 0.766496 5 6 0 -0.254609 0.206108 -0.766488 6 6 0 -1.592022 0.298924 1.504190 7 6 0 0.906930 0.851807 -1.517709 8 6 0 2.017879 1.396628 -0.665874 9 6 0 -2.796613 -0.039853 -0.667700 10 6 0 -1.592025 0.298976 -1.504175 11 6 0 -0.023528 -1.074556 -0.000022 12 17 0 1.539900 -1.938675 -0.000040 13 1 0 -3.714403 -0.273136 1.203646 14 1 0 2.867001 1.815405 1.202383 15 1 0 1.318567 0.128532 2.237684 16 1 0 0.506191 1.672685 2.129922 17 1 0 -1.710734 1.322985 1.890313 18 1 0 -1.560132 -0.345214 2.395278 19 1 0 0.506155 1.672828 -2.129797 20 1 0 1.318522 0.128684 -2.237736 21 1 0 2.867007 1.815443 -1.202315 22 1 0 -3.714404 -0.273107 -1.203647 23 1 0 -1.710743 1.323055 -1.890251 24 1 0 -1.560131 -0.345123 -2.395291 25 1 0 -0.828843 -1.801019 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036818 0.7221911 0.6811806 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 808.6973689928 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.153352668 A.U. after 11 cycles Convg = 0.2523D-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 0.000072251 -0.000026059 -0.000026820 2 6 -0.000069728 0.000005489 0.000009274 3 6 0.000143214 -0.000307875 0.000005871 4 6 -0.000318227 -0.000008653 0.000353587 5 6 -0.000316522 0.000021621 0.000350608 6 6 0.000139629 -0.000067004 -0.000052252 7 6 0.000141142 0.000309487 -0.000007701 8 6 -0.000068661 -0.000006146 0.000008734 9 6 0.000072743 0.000025104 -0.000028402 10 6 0.000138426 0.000064771 -0.000054815 11 6 0.000973615 -0.000024086 -0.001309352 12 17 -0.000488873 0.000006621 0.000381721 13 1 -0.000037881 -0.000022403 0.000041899 14 1 0.000011983 0.000009650 -0.000009357 15 1 -0.000046470 0.000118920 0.000018475 16 1 0.000025172 0.000024151 0.000061478 17 1 -0.000071796 0.000082166 0.000009386 18 1 -0.000018883 0.000002526 -0.000058240 19 1 0.000025101 -0.000021307 0.000063216 20 1 -0.000046267 -0.000119055 0.000023921 21 1 0.000012067 -0.000009537 -0.000009403 22 1 -0.000038310 0.000023920 0.000040826 23 1 -0.000071413 -0.000081644 0.000012921 24 1 -0.000018579 -0.000004805 -0.000058073 25 1 -0.000143730 0.000004147 0.000232498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309352 RMS 0.000229862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000611111 RMS 0.000076889 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.70D-05 DEPred=-4.46D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.1861D+00 4.5418D-01 Trust test= 1.28D+00 RLast= 1.51D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00792 0.01071 0.01223 0.01547 Eigenvalues --- 0.01632 0.01836 0.01877 0.02003 0.02077 Eigenvalues --- 0.02750 0.02921 0.03199 0.03806 0.03938 Eigenvalues --- 0.04232 0.04523 0.05601 0.05863 0.05885 Eigenvalues --- 0.05891 0.07064 0.09833 0.09890 0.09896 Eigenvalues --- 0.10050 0.10080 0.10216 0.10331 0.10457 Eigenvalues --- 0.11476 0.11694 0.15683 0.15994 0.16000 Eigenvalues --- 0.16008 0.16030 0.18476 0.18650 0.19110 Eigenvalues --- 0.21931 0.22000 0.22400 0.24311 0.27354 Eigenvalues --- 0.29928 0.30733 0.31156 0.31345 0.31931 Eigenvalues --- 0.32268 0.32280 0.32297 0.32303 0.32313 Eigenvalues --- 0.32421 0.32455 0.32760 0.32932 0.33370 Eigenvalues --- 0.33601 0.34058 0.34162 0.34232 0.34293 Eigenvalues --- 0.35032 0.35620 0.56676 0.57469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.52008291D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53561 -0.69063 0.07546 0.22323 -0.14368 Iteration 1 RMS(Cart)= 0.00428057 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84435 0.00006 -0.00019 0.00027 0.00008 2.84443 R2 2.52355 0.00010 -0.00038 0.00033 -0.00006 2.52349 R3 2.05623 -0.00002 -0.00011 0.00006 -0.00005 2.05618 R4 2.83878 0.00009 0.00006 0.00042 0.00047 2.83925 R5 2.51673 0.00005 -0.00058 0.00076 0.00018 2.51691 R6 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R7 2.88482 -0.00002 -0.00032 0.00018 -0.00014 2.88468 R8 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R9 2.07814 -0.00006 0.00023 -0.00047 -0.00024 2.07789 R10 2.89692 0.00008 0.00034 0.00050 0.00083 2.89776 R11 2.89164 0.00006 -0.00039 0.00059 0.00019 2.89183 R12 2.85404 -0.00029 -0.00036 -0.00067 -0.00102 2.85302 R13 2.88481 -0.00002 -0.00032 0.00018 -0.00014 2.88467 R14 2.89164 0.00006 -0.00039 0.00058 0.00019 2.89184 R15 2.85403 -0.00029 -0.00036 -0.00066 -0.00101 2.85302 R16 2.08032 -0.00003 0.00026 -0.00030 -0.00003 2.08028 R17 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R18 2.83878 0.00009 0.00005 0.00042 0.00047 2.83925 R19 2.07814 -0.00006 0.00023 -0.00048 -0.00024 2.07790 R20 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R21 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R22 2.84435 0.00006 -0.00019 0.00027 0.00008 2.84443 R23 2.05623 -0.00003 -0.00010 0.00006 -0.00005 2.05618 R24 2.08032 -0.00003 0.00026 -0.00030 -0.00004 2.08028 R25 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R26 3.37569 0.00061 0.00256 0.00104 0.00360 3.37929 R27 2.04953 -0.00005 -0.00015 -0.00017 -0.00032 2.04921 A1 2.16005 0.00001 -0.00031 -0.00013 -0.00043 2.15962 A2 2.03707 -0.00004 -0.00056 0.00018 -0.00039 2.03668 A3 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08661 A4 2.17371 0.00001 0.00017 0.00026 0.00042 2.17413 A5 2.02318 0.00000 0.00001 -0.00031 -0.00030 2.02287 A6 2.08629 -0.00001 -0.00017 0.00006 -0.00012 2.08618 A7 2.02312 -0.00004 -0.00002 -0.00046 -0.00049 2.02263 A8 1.91002 -0.00003 -0.00031 -0.00027 -0.00059 1.90943 A9 1.89060 0.00004 -0.00041 0.00051 0.00011 1.89071 A10 1.90567 0.00004 0.00037 0.00001 0.00039 1.90605 A11 1.88851 -0.00002 -0.00011 0.00012 0.00000 1.88851 A12 1.83667 0.00002 0.00056 0.00015 0.00071 1.83738 A13 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A14 1.98463 -0.00003 0.00029 0.00003 0.00033 1.98496 A15 2.08514 0.00009 0.00069 -0.00028 0.00042 2.08556 A16 2.07384 0.00001 -0.00040 -0.00021 -0.00060 2.07324 A17 2.01513 -0.00003 -0.00075 0.00021 -0.00054 2.01459 A18 2.08530 0.00003 0.00006 0.00035 0.00040 2.08570 A19 2.07383 0.00001 -0.00039 -0.00021 -0.00059 2.07324 A20 1.98463 -0.00003 0.00030 0.00003 0.00034 1.98496 A21 2.08516 0.00009 0.00068 -0.00028 0.00041 2.08557 A22 2.01512 -0.00003 -0.00075 0.00021 -0.00054 2.01458 A23 2.00193 -0.00001 0.00053 -0.00018 0.00036 2.00230 A24 1.89442 0.00006 -0.00029 0.00020 -0.00008 1.89435 A25 1.91941 0.00000 0.00002 0.00014 0.00015 1.91956 A26 1.89630 -0.00007 0.00034 -0.00057 -0.00024 1.89606 A27 1.90675 0.00002 -0.00069 0.00046 -0.00025 1.90650 A28 1.83768 0.00001 0.00005 -0.00005 0.00001 1.83769 A29 2.02312 -0.00004 -0.00002 -0.00047 -0.00049 2.02263 A30 1.88850 -0.00002 -0.00010 0.00012 0.00001 1.88851 A31 1.90567 0.00004 0.00037 0.00001 0.00038 1.90606 A32 1.89058 0.00004 -0.00040 0.00052 0.00012 1.89070 A33 1.91004 -0.00003 -0.00032 -0.00027 -0.00060 1.90944 A34 1.83666 0.00002 0.00055 0.00016 0.00071 1.83737 A35 2.17371 0.00001 0.00018 0.00026 0.00043 2.17413 A36 2.08629 -0.00001 -0.00017 0.00006 -0.00012 2.08618 A37 2.02318 0.00000 0.00001 -0.00031 -0.00031 2.02287 A38 2.16005 0.00001 -0.00031 -0.00013 -0.00043 2.15962 A39 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08661 A40 2.03707 -0.00004 -0.00056 0.00018 -0.00039 2.03668 A41 2.00193 -0.00001 0.00053 -0.00018 0.00036 2.00230 A42 1.89630 -0.00007 0.00035 -0.00057 -0.00023 1.89606 A43 1.90675 0.00002 -0.00070 0.00046 -0.00025 1.90650 A44 1.89442 0.00006 -0.00029 0.00020 -0.00007 1.89435 A45 1.91942 0.00000 0.00002 0.00014 0.00015 1.91956 A46 1.83768 0.00001 0.00005 -0.00005 0.00001 1.83769 A47 2.14611 -0.00017 -0.00218 -0.00068 -0.00287 2.14324 A48 2.04246 0.00013 0.00337 0.00076 0.00411 2.04656 A49 2.14611 -0.00017 -0.00218 -0.00068 -0.00287 2.14324 A50 2.04245 0.00013 0.00336 0.00077 0.00411 2.04657 A51 1.90271 -0.00001 -0.00147 -0.00028 -0.00172 1.90098 D1 -0.33078 0.00002 -0.00052 -0.00182 -0.00233 -0.33311 D2 1.79339 -0.00004 0.00007 -0.00253 -0.00245 1.79094 D3 -2.48788 0.00000 0.00001 -0.00241 -0.00240 -2.49028 D4 2.83546 0.00000 0.00081 -0.00255 -0.00174 2.83372 D5 -1.32356 -0.00006 0.00140 -0.00326 -0.00185 -1.32541 D6 0.67835 -0.00001 0.00134 -0.00314 -0.00180 0.67655 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -3.11630 -0.00001 0.00138 -0.00075 0.00063 -3.11567 D9 3.11629 0.00001 -0.00137 0.00075 -0.00062 3.11567 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.04969 -0.00003 -0.00506 -0.00337 -0.00845 0.04124 D12 2.21359 -0.00003 -0.00485 -0.00393 -0.00879 2.20480 D13 -2.07594 0.00000 -0.00457 -0.00361 -0.00819 -2.08413 D14 -3.09405 -0.00002 -0.00451 -0.00318 -0.00770 -3.10175 D15 -0.93015 -0.00003 -0.00430 -0.00373 -0.00804 -0.93819 D16 1.06350 0.00000 -0.00403 -0.00341 -0.00744 1.05606 D17 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D18 3.13937 0.00001 0.00056 0.00020 0.00078 3.14015 D19 -3.13934 -0.00001 -0.00057 -0.00021 -0.00079 -3.14013 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.04701 0.00003 0.00482 0.00320 0.00800 -0.03901 D22 -2.63975 0.00001 0.00499 0.00297 0.00796 -2.63179 D23 1.16600 -0.00001 0.00494 0.00293 0.00786 1.17386 D24 -2.21318 0.00007 0.00496 0.00389 0.00884 -2.20433 D25 1.47728 0.00005 0.00513 0.00366 0.00880 1.48608 D26 -1.00017 0.00003 0.00508 0.00363 0.00871 -0.99146 D27 2.07972 0.00003 0.00417 0.00364 0.00780 2.08753 D28 -0.51301 0.00001 0.00434 0.00341 0.00776 -0.50525 D29 -2.99045 -0.00001 0.00429 0.00338 0.00767 -2.98278 D30 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D31 -2.56495 -0.00001 -0.00002 -0.00033 -0.00036 -2.56530 D32 2.56492 0.00001 0.00003 0.00033 0.00036 2.56528 D33 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 2.90991 0.00001 0.00044 0.00212 0.00256 2.91248 D35 0.78676 0.00000 0.00017 0.00242 0.00259 0.78936 D36 -1.20942 0.00001 0.00030 0.00254 0.00284 -1.20659 D37 0.31329 -0.00001 0.00047 0.00171 0.00219 0.31548 D38 -1.80986 -0.00002 0.00020 0.00200 0.00221 -1.80765 D39 2.47714 -0.00001 0.00032 0.00212 0.00246 2.47960 D40 -0.86814 0.00008 0.00107 0.00196 0.00302 -0.86512 D41 -2.99129 0.00008 0.00080 0.00225 0.00305 -2.98824 D42 1.29571 0.00009 0.00092 0.00238 0.00329 1.29900 D43 0.06285 -0.00005 -0.00155 -0.00084 -0.00239 0.06046 D44 2.50739 -0.00012 -0.00238 -0.00123 -0.00365 2.50374 D45 -2.40354 -0.00007 -0.00203 -0.00081 -0.00281 -2.40636 D46 0.04099 -0.00015 -0.00287 -0.00119 -0.00407 0.03693 D47 0.04706 -0.00003 -0.00484 -0.00320 -0.00803 0.03904 D48 -2.07965 -0.00003 -0.00420 -0.00365 -0.00785 -2.08749 D49 2.21326 -0.00007 -0.00499 -0.00391 -0.00888 2.20437 D50 2.63977 -0.00001 -0.00500 -0.00297 -0.00797 2.63181 D51 0.51306 -0.00002 -0.00436 -0.00342 -0.00779 0.50527 D52 -1.47722 -0.00005 -0.00514 -0.00368 -0.00883 -1.48605 D53 -1.16596 0.00001 -0.00496 -0.00293 -0.00788 -1.17384 D54 2.99051 0.00001 -0.00432 -0.00339 -0.00770 2.98281 D55 1.00023 -0.00003 -0.00510 -0.00364 -0.00874 0.99150 D56 -0.31329 0.00001 -0.00046 -0.00170 -0.00217 -0.31547 D57 1.80985 0.00002 -0.00018 -0.00199 -0.00219 1.80766 D58 -2.47715 0.00001 -0.00031 -0.00212 -0.00244 -2.47959 D59 -2.90990 -0.00001 -0.00045 -0.00212 -0.00256 -2.91246 D60 -0.78676 0.00000 -0.00017 -0.00241 -0.00258 -0.78934 D61 1.20943 -0.00001 -0.00030 -0.00254 -0.00283 1.20660 D62 0.86814 -0.00008 -0.00106 -0.00196 -0.00301 0.86512 D63 2.99128 -0.00008 -0.00078 -0.00225 -0.00303 2.98825 D64 -1.29572 -0.00009 -0.00091 -0.00238 -0.00328 -1.29900 D65 -0.06286 0.00005 0.00155 0.00084 0.00240 -0.06046 D66 -2.50739 0.00012 0.00239 0.00121 0.00364 -2.50375 D67 2.40355 0.00007 0.00203 0.00081 0.00281 2.40636 D68 -0.04098 0.00015 0.00287 0.00118 0.00406 -0.03693 D69 -0.04975 0.00003 0.00508 0.00339 0.00848 -0.04126 D70 3.09403 0.00002 0.00453 0.00318 0.00771 3.10174 D71 2.07586 0.00001 0.00460 0.00363 0.00825 2.08410 D72 -1.06355 0.00000 0.00405 0.00342 0.00748 -1.05608 D73 -2.21368 0.00003 0.00487 0.00396 0.00883 -2.20484 D74 0.93010 0.00003 0.00432 0.00375 0.00807 0.93816 D75 0.33079 -0.00002 0.00051 0.00181 0.00232 0.33311 D76 -1.79337 0.00004 -0.00009 0.00253 0.00242 -1.79095 D77 2.48790 0.00000 -0.00003 0.00240 0.00238 2.49028 D78 -2.83545 0.00000 -0.00081 0.00254 0.00173 -2.83372 D79 1.32357 0.00006 -0.00142 0.00326 0.00184 1.32540 D80 -0.67835 0.00001 -0.00135 0.00313 0.00179 -0.67656 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018215 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-5.290811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263180 -0.679188 -0.563500 2 6 0 -6.275489 -0.680550 -0.235830 3 6 0 -5.043677 -1.527842 -0.087020 4 6 0 -3.731336 -0.769755 0.095421 5 6 0 -3.734301 0.763358 0.064594 6 6 0 -2.509160 -1.515352 -0.445104 7 6 0 -5.049546 1.508415 -0.148087 8 6 0 -6.278064 0.651072 -0.262605 9 6 0 -1.265760 0.655915 -0.590342 10 6 0 -2.514970 1.491343 -0.505553 11 6 0 -3.500380 0.022975 1.359377 12 17 0 -4.667498 0.047954 2.714011 13 1 0 -0.321058 -1.215989 -0.653956 14 1 0 -7.215774 -1.220654 -0.327181 15 1 0 -5.178891 -2.224947 0.753401 16 1 0 -4.951720 -2.164022 -0.979143 17 1 0 -2.754993 -1.919807 -1.438999 18 1 0 -2.313065 -2.394927 0.185643 19 1 0 -4.959979 2.108544 -1.065087 20 1 0 -5.187516 2.238240 0.663618 21 1 0 -7.220422 1.183429 -0.375519 22 1 0 -0.325712 1.192281 -0.702374 23 1 0 -2.762283 1.854574 -1.514881 24 1 0 -2.322324 2.396307 0.089321 25 1 0 -2.493706 0.033025 1.762393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.023008 0.000000 3 C 3.903768 1.502468 0.000000 4 C 2.556203 2.567177 1.526505 0.000000 5 C 2.929485 2.938156 2.643303 1.533426 0.000000 6 C 1.505210 3.863408 2.559717 1.530292 2.636908 7 C 4.392578 2.510419 3.036877 2.643299 1.526503 8 C 5.197037 1.331893 2.510420 2.938155 2.567177 9 C 1.335375 5.197038 4.392583 2.929483 2.556204 10 C 2.506300 4.351020 3.960430 2.636907 1.530294 11 C 3.032418 3.277326 2.622759 1.509751 1.509751 12 Cl 4.781234 3.437719 3.235802 2.898631 2.898632 13 H 1.088086 5.993060 4.766738 3.520041 4.010531 14 H 5.981840 1.088206 2.206818 3.538815 4.026220 15 H 4.410940 2.136883 1.100248 2.155443 3.389876 16 H 3.997852 2.122632 1.099574 2.141962 3.337821 17 H 2.128647 3.921386 2.686924 2.151815 3.227880 18 H 2.146447 4.337918 2.877919 2.158892 3.465448 19 H 4.657184 3.193317 3.766553 3.337806 2.141959 20 H 5.041589 3.242226 3.842853 3.389888 2.155444 21 H 6.244471 2.094475 3.488903 4.026218 3.538813 22 H 2.097744 6.254999 5.480595 4.010529 3.520042 23 H 3.093927 4.517238 4.322532 3.227885 2.151817 24 H 3.317625 5.019988 4.778682 3.465444 2.158891 25 H 2.726027 4.336354 3.515535 2.225979 2.225979 6 7 8 9 10 6 C 0.000000 7 C 3.960422 0.000000 8 C 4.351015 1.502467 0.000000 9 C 2.506300 3.903765 5.023009 0.000000 10 C 3.007308 2.559717 3.863412 1.505209 0.000000 11 C 2.570043 2.622765 3.277325 3.032415 2.570039 12 Cl 4.133080 3.235817 3.437720 4.781232 4.133078 13 H 2.218339 5.480591 6.254997 2.097745 3.487824 14 H 4.717304 3.488902 2.094476 6.244472 5.429945 15 H 3.011212 3.842838 3.242211 5.041587 4.742599 16 H 2.583034 3.766565 3.193331 4.657199 4.418566 17 H 1.100838 4.322515 4.517228 3.093925 3.544697 18 H 1.099976 4.778680 5.019985 3.317625 3.952418 19 H 4.418542 1.099575 2.122628 3.997845 2.583038 20 H 4.742606 1.100248 2.136887 4.410934 3.011199 21 H 5.429940 2.206818 1.088206 5.981841 4.717309 22 H 3.487824 4.766737 5.993062 1.088086 2.218339 23 H 3.544700 2.686917 3.921394 2.128647 1.100838 24 H 3.952416 2.877925 4.337923 2.146447 1.099976 25 H 2.696433 3.515540 4.336354 2.726023 2.696427 11 12 13 14 15 11 C 0.000000 12 Cl 1.788245 0.000000 13 H 3.961898 5.642011 0.000000 14 H 4.265588 4.165564 6.902457 0.000000 15 H 2.870150 3.044929 5.157246 2.514985 0.000000 16 H 3.515397 4.314279 4.737883 2.537900 1.748435 17 H 3.487250 4.977675 2.652487 4.650110 3.282531 18 H 2.938302 4.231272 2.462299 5.067391 2.926465 19 H 3.515402 4.314296 5.721987 4.088603 4.704675 20 H 2.870176 3.044976 6.111474 4.130310 4.464098 21 H 4.265587 4.165564 7.309990 2.404573 4.130295 22 H 3.961895 5.642010 2.408762 7.309992 6.111471 23 H 3.487249 4.977675 4.016109 5.540870 5.256195 24 H 2.938292 4.231264 4.195976 6.099322 5.473295 25 H 1.084396 2.373009 3.481261 5.313751 3.650578 16 17 18 19 20 16 H 0.000000 17 H 2.257591 0.000000 18 H 2.893534 1.749429 0.000000 19 H 4.273438 4.607536 5.371380 0.000000 20 H 4.704697 5.256189 5.473314 1.748432 0.000000 21 H 4.088618 5.540859 6.099318 2.537902 2.514984 22 H 5.722003 4.016107 4.195976 4.737882 5.157238 23 H 4.607577 3.775151 4.599113 2.257584 3.282501 24 H 5.371399 4.599109 4.792211 2.893560 2.926453 25 H 4.287758 3.759087 2.900642 4.287764 3.650601 21 22 23 24 25 21 H 0.000000 22 H 6.902459 0.000000 23 H 4.650117 2.652485 0.000000 24 H 5.067397 2.462300 1.749429 0.000000 25 H 5.313750 3.481257 3.759082 2.900627 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 -2.796601 -0.039371 0.667691 2 6 0 2.015674 1.400288 0.665965 3 6 0 0.908533 0.848097 1.518451 4 6 0 -0.254035 0.205019 0.766715 5 6 0 -0.254035 0.205041 -0.766711 6 6 0 -1.591813 0.300186 1.503659 7 6 0 0.908522 0.848156 -1.518426 8 6 0 2.015673 1.400308 -0.665928 9 6 0 -2.796602 -0.039355 -0.667684 10 6 0 -1.591818 0.300222 -1.503649 11 6 0 -0.025973 -1.075395 -0.000017 12 17 0 1.540131 -1.938607 -0.000029 13 1 0 -3.713971 -0.272447 1.204383 14 1 0 2.862381 1.824099 1.202311 15 1 0 1.324494 0.121242 2.232036 16 1 0 0.508178 1.664477 2.136756 17 1 0 -1.709812 1.325133 1.887591 18 1 0 -1.560400 -0.342077 2.396104 19 1 0 0.508159 1.664572 -2.136681 20 1 0 1.324470 0.121344 -2.232062 21 1 0 2.862378 1.824134 -1.202262 22 1 0 -3.713974 -0.272417 -1.204379 23 1 0 -1.709820 1.325177 -1.887560 24 1 0 -1.560405 -0.342024 -2.396107 25 1 0 -0.829060 -1.804069 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032199 0.7223438 0.6812079 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 808.6803550236 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153363955 A.U. after 8 cycles Convg = 0.4053D-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 0.000009524 -0.000073763 -0.000038980 2 6 0.000013731 0.000048098 0.000014069 3 6 0.000020935 -0.000097357 -0.000023678 4 6 -0.000014431 0.000085442 0.000222148 5 6 -0.000012807 -0.000077557 0.000224993 6 6 0.000078345 -0.000099244 -0.000080685 7 6 0.000020176 0.000098310 -0.000027792 8 6 0.000013651 -0.000048080 0.000015701 9 6 0.000009922 0.000072016 -0.000042149 10 6 0.000077221 0.000096410 -0.000084313 11 6 0.000056535 -0.000007968 -0.000411302 12 17 -0.000128817 0.000001776 0.000099213 13 1 0.000005708 0.000028976 0.000049559 14 1 0.000001729 0.000014091 -0.000005339 15 1 -0.000022504 0.000056107 0.000024022 16 1 0.000011698 -0.000011954 0.000044529 17 1 -0.000070202 0.000065845 -0.000005631 18 1 -0.000004181 0.000006415 -0.000052474 19 1 0.000011812 0.000013524 0.000044332 20 1 -0.000022380 -0.000055759 0.000026602 21 1 0.000001842 -0.000014119 -0.000004982 22 1 0.000005696 -0.000026889 0.000050758 23 1 -0.000069898 -0.000066287 -0.000003048 24 1 -0.000004074 -0.000008527 -0.000052348 25 1 0.000010767 0.000000494 0.000016796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411302 RMS 0.000076865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162434 RMS 0.000033128 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.13D-05 DEPred=-5.29D-06 R= 2.13D+00 SS= 1.41D+00 RLast= 4.85D-02 DXNew= 2.1861D+00 1.4545D-01 Trust test= 2.13D+00 RLast= 4.85D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00412 0.01071 0.01223 0.01551 Eigenvalues --- 0.01628 0.01836 0.01876 0.02003 0.02077 Eigenvalues --- 0.02713 0.02927 0.03200 0.03808 0.04023 Eigenvalues --- 0.04235 0.04523 0.05638 0.05829 0.05885 Eigenvalues --- 0.05891 0.07339 0.09836 0.09844 0.09899 Eigenvalues --- 0.10046 0.10070 0.10240 0.10331 0.10560 Eigenvalues --- 0.11474 0.11655 0.15447 0.15994 0.16000 Eigenvalues --- 0.16021 0.16251 0.18471 0.18655 0.19624 Eigenvalues --- 0.21933 0.21998 0.23032 0.24252 0.26336 Eigenvalues --- 0.29923 0.30497 0.30737 0.31381 0.31866 Eigenvalues --- 0.32227 0.32274 0.32297 0.32303 0.32313 Eigenvalues --- 0.32430 0.32455 0.32658 0.32757 0.33371 Eigenvalues --- 0.33599 0.33987 0.34162 0.34230 0.34293 Eigenvalues --- 0.34850 0.35106 0.56615 0.57554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.04832327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94631 -0.96959 -0.03182 0.08843 -0.03332 Iteration 1 RMS(Cart)= 0.00503963 RMS(Int)= 0.00001762 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84443 0.00002 -0.00005 0.00005 0.00000 2.84444 R2 2.52349 0.00006 -0.00004 0.00001 -0.00002 2.52347 R3 2.05618 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R4 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83942 R5 2.51691 -0.00004 0.00010 -0.00019 -0.00008 2.51683 R6 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R7 2.88468 -0.00001 -0.00013 0.00000 -0.00013 2.88454 R8 2.07917 -0.00002 -0.00019 0.00009 -0.00010 2.07907 R9 2.07789 -0.00003 -0.00017 -0.00005 -0.00022 2.07768 R10 2.89776 -0.00001 0.00091 -0.00031 0.00057 2.89832 R11 2.89183 0.00006 0.00017 0.00027 0.00043 2.89226 R12 2.85302 -0.00015 -0.00150 0.00033 -0.00115 2.85186 R13 2.88467 -0.00001 -0.00013 0.00000 -0.00013 2.88454 R14 2.89184 0.00006 0.00016 0.00027 0.00043 2.89226 R15 2.85302 -0.00015 -0.00149 0.00033 -0.00115 2.85186 R16 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R17 2.07865 -0.00003 -0.00005 -0.00006 -0.00011 2.07855 R18 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83941 R19 2.07790 -0.00003 -0.00017 -0.00005 -0.00022 2.07768 R20 2.07917 -0.00002 -0.00019 0.00009 -0.00010 2.07907 R21 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R22 2.84443 0.00002 -0.00005 0.00005 0.00000 2.84444 R23 2.05618 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R24 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R25 2.07865 -0.00003 -0.00005 -0.00006 -0.00011 2.07855 R26 3.37929 0.00016 0.00315 -0.00025 0.00290 3.38219 R27 2.04921 0.00001 -0.00012 0.00004 -0.00009 2.04913 A1 2.15962 0.00000 -0.00032 -0.00034 -0.00069 2.15893 A2 2.03668 0.00003 -0.00031 0.00058 0.00028 2.03697 A3 2.08661 -0.00003 0.00062 -0.00022 0.00042 2.08703 A4 2.17413 0.00002 0.00040 0.00008 0.00045 2.17458 A5 2.02287 0.00000 -0.00019 -0.00002 -0.00020 2.02268 A6 2.08618 -0.00002 -0.00021 -0.00006 -0.00025 2.08592 A7 2.02263 -0.00004 -0.00042 -0.00006 -0.00053 2.02210 A8 1.90943 -0.00001 -0.00086 0.00010 -0.00075 1.90868 A9 1.89071 0.00003 0.00032 0.00004 0.00037 1.89107 A10 1.90605 0.00002 0.00024 -0.00001 0.00025 1.90630 A11 1.88851 0.00000 0.00014 0.00005 0.00019 1.88870 A12 1.83738 0.00000 0.00072 -0.00012 0.00059 1.83798 A13 2.08570 0.00002 0.00030 0.00007 0.00035 2.08605 A14 1.98496 -0.00003 0.00010 -0.00023 -0.00010 1.98487 A15 2.08556 -0.00003 0.00035 -0.00014 0.00021 2.08577 A16 2.07324 0.00001 -0.00053 -0.00030 -0.00084 2.07240 A17 2.01459 0.00007 0.00005 0.00071 0.00075 2.01533 A18 2.08570 0.00002 0.00030 0.00007 0.00035 2.08605 A19 2.07324 0.00001 -0.00053 -0.00029 -0.00084 2.07240 A20 1.98496 -0.00003 0.00011 -0.00023 -0.00009 1.98487 A21 2.08557 -0.00003 0.00035 -0.00014 0.00020 2.08577 A22 2.01458 0.00007 0.00004 0.00072 0.00075 2.01533 A23 2.00230 -0.00002 0.00009 -0.00013 -0.00008 2.00221 A24 1.89435 0.00004 0.00026 0.00007 0.00035 1.89469 A25 1.91956 0.00000 0.00013 0.00005 0.00019 1.91975 A26 1.89606 -0.00005 -0.00062 -0.00012 -0.00074 1.89533 A27 1.90650 0.00001 -0.00006 0.00006 0.00001 1.90651 A28 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A29 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A30 1.88851 0.00000 0.00015 0.00004 0.00020 1.88871 A31 1.90606 0.00002 0.00023 0.00000 0.00024 1.90630 A32 1.89070 0.00003 0.00032 0.00004 0.00037 1.89108 A33 1.90944 -0.00001 -0.00087 0.00010 -0.00076 1.90868 A34 1.83737 0.00000 0.00073 -0.00012 0.00060 1.83797 A35 2.17413 0.00002 0.00040 0.00008 0.00045 2.17459 A36 2.08618 -0.00002 -0.00021 -0.00006 -0.00025 2.08592 A37 2.02287 0.00000 -0.00019 -0.00002 -0.00020 2.02268 A38 2.15962 0.00000 -0.00032 -0.00034 -0.00069 2.15893 A39 2.08661 -0.00003 0.00062 -0.00022 0.00042 2.08703 A40 2.03668 0.00003 -0.00031 0.00058 0.00028 2.03696 A41 2.00230 -0.00002 0.00009 -0.00013 -0.00008 2.00222 A42 1.89606 -0.00005 -0.00062 -0.00012 -0.00073 1.89533 A43 1.90650 0.00001 -0.00006 0.00006 0.00001 1.90651 A44 1.89435 0.00004 0.00026 0.00007 0.00035 1.89470 A45 1.91956 0.00000 0.00012 0.00005 0.00019 1.91975 A46 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A47 2.14324 -0.00003 -0.00245 0.00001 -0.00244 2.14080 A48 2.04656 -0.00002 0.00288 0.00018 0.00306 2.04962 A49 2.14324 -0.00003 -0.00245 0.00001 -0.00244 2.14080 A50 2.04657 -0.00002 0.00289 0.00017 0.00306 2.04962 A51 1.90098 0.00003 -0.00086 -0.00011 -0.00097 1.90001 D1 -0.33311 -0.00001 -0.00290 -0.00263 -0.00552 -0.33863 D2 1.79094 -0.00006 -0.00344 -0.00282 -0.00626 1.78468 D3 -2.49028 -0.00002 -0.00298 -0.00265 -0.00562 -2.49590 D4 2.83372 -0.00002 -0.00263 -0.00343 -0.00606 2.82766 D5 -1.32541 -0.00006 -0.00318 -0.00362 -0.00680 -1.33221 D6 0.67655 -0.00002 -0.00271 -0.00345 -0.00616 0.67039 D7 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D8 -3.11567 -0.00001 0.00028 -0.00083 -0.00055 -3.11622 D9 3.11567 0.00001 -0.00027 0.00083 0.00056 3.11623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.04124 -0.00002 -0.00625 -0.00243 -0.00868 0.03256 D12 2.20480 -0.00002 -0.00695 -0.00240 -0.00936 2.19544 D13 -2.08413 -0.00001 -0.00638 -0.00247 -0.00885 -2.09299 D14 -3.10175 -0.00001 -0.00536 -0.00236 -0.00773 -3.10948 D15 -0.93819 -0.00002 -0.00607 -0.00234 -0.00841 -0.94660 D16 1.05606 0.00000 -0.00549 -0.00241 -0.00790 1.04816 D17 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D18 3.14015 0.00001 0.00091 0.00007 0.00098 3.14113 D19 -3.14013 -0.00001 -0.00093 -0.00007 -0.00100 -3.14114 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.03901 0.00002 0.00593 0.00229 0.00821 -0.03080 D22 -2.63179 0.00003 0.00632 0.00321 0.00954 -2.62225 D23 1.17386 -0.00002 0.00559 0.00243 0.00801 1.18187 D24 -2.20433 0.00004 0.00720 0.00221 0.00941 -2.19492 D25 1.48608 0.00005 0.00760 0.00313 0.01074 1.49681 D26 -0.99146 0.00000 0.00686 0.00234 0.00920 -0.98226 D27 2.08753 0.00003 0.00615 0.00234 0.00848 2.09601 D28 -0.50525 0.00003 0.00655 0.00325 0.00981 -0.49544 D29 -2.98278 -0.00001 0.00581 0.00247 0.00827 -2.97451 D30 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D31 -2.56530 0.00002 0.00021 0.00093 0.00113 -2.56417 D32 2.56528 -0.00002 -0.00020 -0.00093 -0.00112 2.56416 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 2.91248 0.00001 0.00258 0.00171 0.00429 2.91676 D35 0.78936 0.00000 0.00264 0.00180 0.00445 0.79380 D36 -1.20659 0.00001 0.00276 0.00173 0.00449 -1.20210 D37 0.31548 0.00001 0.00270 0.00250 0.00520 0.32067 D38 -1.80765 0.00001 0.00276 0.00259 0.00536 -1.80229 D39 2.47960 0.00001 0.00288 0.00252 0.00540 2.48500 D40 -0.86512 0.00002 0.00342 0.00215 0.00556 -0.85956 D41 -2.98824 0.00001 0.00348 0.00223 0.00572 -2.98252 D42 1.29900 0.00002 0.00360 0.00217 0.00576 1.30476 D43 0.06046 -0.00002 -0.00176 -0.00031 -0.00207 0.05839 D44 2.50374 -0.00003 -0.00264 -0.00022 -0.00286 2.50089 D45 -2.40636 -0.00003 -0.00254 -0.00076 -0.00332 -2.40967 D46 0.03693 -0.00004 -0.00342 -0.00068 -0.00411 0.03282 D47 0.03904 -0.00002 -0.00595 -0.00230 -0.00824 0.03079 D48 -2.08749 -0.00003 -0.00618 -0.00234 -0.00852 -2.09602 D49 2.20437 -0.00004 -0.00724 -0.00222 -0.00946 2.19492 D50 2.63181 -0.00003 -0.00633 -0.00322 -0.00955 2.62225 D51 0.50527 -0.00003 -0.00657 -0.00326 -0.00983 0.49544 D52 -1.48605 -0.00005 -0.00762 -0.00313 -0.01077 -1.49681 D53 -1.17384 0.00002 -0.00560 -0.00244 -0.00803 -1.18187 D54 2.98281 0.00001 -0.00584 -0.00248 -0.00831 2.97451 D55 0.99150 0.00000 -0.00689 -0.00235 -0.00924 0.98225 D56 -0.31547 -0.00001 -0.00269 -0.00250 -0.00519 -0.32066 D57 1.80766 -0.00001 -0.00275 -0.00259 -0.00535 1.80231 D58 -2.47959 -0.00001 -0.00286 -0.00252 -0.00539 -2.48498 D59 -2.91246 -0.00001 -0.00258 -0.00172 -0.00430 -2.91676 D60 -0.78934 0.00000 -0.00264 -0.00181 -0.00445 -0.79379 D61 1.20660 -0.00001 -0.00276 -0.00174 -0.00449 1.20211 D62 0.86512 -0.00002 -0.00341 -0.00215 -0.00556 0.85957 D63 2.98825 -0.00001 -0.00347 -0.00224 -0.00571 2.98254 D64 -1.29900 -0.00002 -0.00358 -0.00217 -0.00575 -1.30475 D65 -0.06046 0.00002 0.00177 0.00031 0.00207 -0.05839 D66 -2.50375 0.00003 0.00263 0.00024 0.00287 -2.50088 D67 2.40636 0.00003 0.00255 0.00075 0.00331 2.40967 D68 -0.03693 0.00004 0.00341 0.00069 0.00411 -0.03282 D69 -0.04126 0.00002 0.00628 0.00243 0.00871 -0.03255 D70 3.10174 0.00001 0.00538 0.00237 0.00774 3.10949 D71 2.08410 0.00001 0.00642 0.00247 0.00889 2.09300 D72 -1.05608 0.00000 0.00552 0.00241 0.00793 -1.04815 D73 -2.20484 0.00002 0.00700 0.00240 0.00941 -2.19544 D74 0.93816 0.00002 0.00610 0.00234 0.00844 0.94660 D75 0.33311 0.00001 0.00288 0.00263 0.00550 0.33861 D76 -1.79095 0.00006 0.00342 0.00283 0.00625 -1.78470 D77 2.49028 0.00002 0.00296 0.00265 0.00560 2.49588 D78 -2.83372 0.00002 0.00263 0.00343 0.00605 -2.82767 D79 1.32540 0.00006 0.00317 0.00363 0.00679 1.33220 D80 -0.67656 0.00002 0.00270 0.00345 0.00615 -0.67040 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.018401 0.001800 NO RMS Displacement 0.005040 0.001200 NO Predicted change in Energy=-4.684118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263200 -0.679186 -0.563579 2 6 0 -6.274096 -0.680609 -0.239898 3 6 0 -5.043520 -1.528340 -0.082725 4 6 0 -3.731082 -0.769877 0.096845 5 6 0 -3.734047 0.763537 0.066006 6 6 0 -2.509989 -1.514546 -0.448032 7 6 0 -5.049393 1.509086 -0.143809 8 6 0 -6.276670 0.650971 -0.266679 9 6 0 -1.265781 0.655904 -0.590429 10 6 0 -2.515796 1.490412 -0.508456 11 6 0 -3.497574 0.022988 1.359519 12 17 0 -4.666754 0.047975 2.714402 13 1 0 -0.321034 -1.216316 -0.651301 14 1 0 -7.213909 -1.220586 -0.336755 15 1 0 -5.181657 -2.218512 0.762858 16 1 0 -4.950380 -2.171128 -0.969832 17 1 0 -2.757725 -1.913798 -1.443558 18 1 0 -2.314552 -2.397237 0.178452 19 1 0 -4.958670 2.116049 -1.056045 20 1 0 -5.190265 2.232155 0.673356 21 1 0 -7.218554 1.182982 -0.385097 22 1 0 -0.325691 1.192710 -0.699751 23 1 0 -2.764993 1.848375 -1.519204 24 1 0 -2.323816 2.398316 0.082033 25 1 0 -2.491650 0.033075 1.764281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.021339 0.000000 3 C 3.904241 1.502554 0.000000 4 C 2.556330 2.566766 1.526435 0.000000 5 C 2.929660 2.937854 2.643774 1.533727 0.000000 6 C 1.505211 3.860994 2.559769 1.530520 2.636705 7 C 4.393176 2.510756 3.038045 2.643772 1.526434 8 C 5.195415 1.331851 2.510755 2.937852 2.566765 9 C 1.335363 5.195417 4.393176 2.929660 2.556331 10 C 2.505832 4.348595 3.960240 2.636706 1.530519 11 C 3.030475 3.280588 2.622334 1.509141 1.509141 12 Cl 4.781014 3.441260 3.232745 2.897579 2.897580 13 H 1.088063 5.991259 4.766814 3.519582 4.010362 14 H 5.979590 1.088212 2.206769 3.538535 4.025966 15 H 4.413985 2.136373 1.100196 2.155524 3.387299 16 H 3.998278 2.122893 1.099459 2.141960 3.341359 17 H 2.128905 3.915919 2.687992 2.151470 3.224920 18 H 2.146544 4.335876 2.875841 2.159055 3.466713 19 H 4.659652 3.196520 3.773078 3.341362 2.141960 20 H 5.042594 3.239277 3.838556 3.387296 2.155524 21 H 6.242256 2.094291 3.489049 4.025964 3.538533 22 H 2.097966 6.253344 5.481126 4.010362 3.519583 23 H 3.091467 4.510675 4.319416 3.224932 2.151472 24 H 3.318545 5.018778 4.779389 3.466708 2.159054 25 H 2.726781 4.339698 3.515891 2.227390 2.227389 6 7 8 9 10 6 C 0.000000 7 C 3.960236 0.000000 8 C 4.348590 1.502553 0.000000 9 C 2.505830 3.904242 5.021338 0.000000 10 C 3.005572 2.559771 3.860996 1.505211 0.000000 11 C 2.570325 2.622332 3.280588 3.030475 2.570322 12 Cl 4.134500 3.232742 3.441261 4.781015 4.134496 13 H 2.218510 5.481126 6.253342 2.097966 3.487659 14 H 4.714409 3.489049 2.094291 6.242258 5.426901 15 H 3.016559 3.838558 3.239280 5.042592 4.741221 16 H 2.580481 3.773074 3.196515 4.659648 4.421192 17 H 1.100840 4.319401 4.510660 3.091456 3.538587 18 H 1.099919 4.779390 5.018773 3.318550 3.952994 19 H 4.421192 1.099459 2.122893 3.998281 2.580486 20 H 4.741219 1.100197 2.136372 4.413988 3.016562 21 H 5.426896 2.206767 1.088212 5.979588 4.714410 22 H 3.487658 4.766815 5.991258 1.088063 2.218509 23 H 3.538598 2.687994 3.915925 2.128907 1.100840 24 H 3.952989 2.875849 4.335882 2.146541 1.099919 25 H 2.699962 3.515887 4.339697 2.726780 2.699953 11 12 13 14 15 11 C 0.000000 12 Cl 1.789780 0.000000 13 H 3.958494 5.640184 0.000000 14 H 4.270242 4.172146 6.900049 0.000000 15 H 2.866437 3.034899 5.160417 2.516953 0.000000 16 H 3.514351 4.310271 4.737507 2.535326 1.748699 17 H 3.486511 4.978110 2.655488 4.643611 3.291894 18 H 2.941419 4.235913 2.461135 5.064942 2.931512 19 H 3.514350 4.310268 5.725045 4.091041 4.706013 20 H 2.866434 3.034893 6.111962 4.127576 4.451576 21 H 4.270242 4.172147 7.307755 2.404059 4.127580 22 H 3.958495 5.640185 2.409517 7.307757 6.111961 23 H 3.486511 4.978107 4.014788 5.532591 5.252394 24 H 2.941405 4.235898 4.196960 6.097938 5.472283 25 H 1.084351 2.373611 3.479596 5.318435 3.648100 16 17 18 19 20 16 H 0.000000 17 H 2.257957 0.000000 18 H 2.883967 1.749581 0.000000 19 H 4.288052 4.608036 5.374486 0.000000 20 H 4.706008 5.252381 5.472287 1.748698 0.000000 21 H 4.091037 5.532574 6.097933 2.535323 2.516951 22 H 5.725041 4.014777 4.196967 4.737509 5.160422 23 H 4.608050 3.762941 4.594579 2.257960 3.291892 24 H 5.374484 4.594566 4.796532 2.883982 2.931520 25 H 4.287101 3.761827 2.907341 4.287098 3.648095 21 22 23 24 25 21 H 0.000000 22 H 6.900048 0.000000 23 H 4.643614 2.655484 0.000000 24 H 5.064949 2.461133 1.749580 0.000000 25 H 5.318433 3.479595 3.761822 2.907317 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 -2.796229 -0.039935 0.667684 2 6 0 2.012951 1.404236 0.665895 3 6 0 0.910025 0.844391 1.519004 4 6 0 -0.253462 0.203626 0.766858 5 6 0 -0.253462 0.203592 -0.766868 6 6 0 -1.591765 0.302909 1.502779 7 6 0 0.910025 0.844322 -1.519041 8 6 0 2.012949 1.404208 -0.665957 9 6 0 -2.796230 -0.039964 -0.667679 10 6 0 -1.591765 0.302833 -1.502793 11 6 0 -0.027900 -1.076450 0.000024 12 17 0 1.540451 -1.938765 0.000043 13 1 0 -3.712630 -0.275800 1.204766 14 1 0 2.857183 1.833283 1.201988 15 1 0 1.330751 0.113722 2.225788 16 1 0 0.510060 1.655709 2.143986 17 1 0 -1.708792 1.329932 1.881430 18 1 0 -1.561071 -0.335025 2.398278 19 1 0 0.510062 1.655607 -2.144065 20 1 0 1.330755 0.113619 -2.225788 21 1 0 2.857179 1.833233 -1.202071 22 1 0 -3.712632 -0.275852 -1.204751 23 1 0 -1.708793 1.329832 -1.881510 24 1 0 -1.561072 -0.335157 -2.398253 25 1 0 -0.829484 -1.806710 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026945 0.7226522 0.6812520 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 808.6936660703 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153370220 A.U. after 8 cycles Convg = 0.3681D-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 0.000006011 -0.000101011 -0.000022689 2 6 0.000015439 -0.000034031 0.000001283 3 6 -0.000067358 0.000032186 0.000006013 4 6 0.000149991 0.000101566 -0.000050679 5 6 0.000150411 -0.000103511 -0.000045693 6 6 0.000007287 -0.000069867 -0.000023623 7 6 -0.000067165 -0.000031130 0.000007124 8 6 0.000014601 0.000034082 0.000000030 9 6 0.000005992 0.000100035 -0.000026523 10 6 0.000006859 0.000069390 -0.000026467 11 6 -0.000413984 0.000007203 0.000396768 12 17 0.000185820 -0.000002454 -0.000138141 13 1 0.000019630 0.000041717 0.000025705 14 1 -0.000003162 0.000007827 -0.000003204 15 1 0.000004718 -0.000002421 0.000012263 16 1 -0.000004575 -0.000027975 0.000027888 17 1 -0.000047231 0.000041892 0.000001540 18 1 0.000002327 -0.000003903 -0.000042323 19 1 -0.000004660 0.000028875 0.000026624 20 1 0.000004784 0.000002664 0.000012056 21 1 -0.000003110 -0.000008039 -0.000002763 22 1 0.000019764 -0.000040625 0.000027531 23 1 -0.000047042 -0.000042203 0.000003087 24 1 0.000002198 0.000002208 -0.000042622 25 1 0.000062452 -0.000002475 -0.000123185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413984 RMS 0.000084830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222566 RMS 0.000029947 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.26D-06 DEPred=-4.68D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 5.86D-02 DXNew= 2.1861D+00 1.7579D-01 Trust test= 1.34D+00 RLast= 5.86D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00139 0.00275 0.01071 0.01224 0.01533 Eigenvalues --- 0.01631 0.01836 0.01876 0.02003 0.02077 Eigenvalues --- 0.02732 0.02932 0.03201 0.03811 0.03996 Eigenvalues --- 0.04237 0.04524 0.05718 0.05822 0.05887 Eigenvalues --- 0.05892 0.08070 0.09711 0.09834 0.09898 Eigenvalues --- 0.10042 0.10072 0.10244 0.10326 0.10493 Eigenvalues --- 0.11471 0.11697 0.15573 0.15994 0.16000 Eigenvalues --- 0.16022 0.16416 0.18448 0.18650 0.19657 Eigenvalues --- 0.21934 0.21997 0.23216 0.24202 0.28326 Eigenvalues --- 0.29911 0.30285 0.30741 0.31474 0.31777 Eigenvalues --- 0.32269 0.32277 0.32300 0.32303 0.32313 Eigenvalues --- 0.32444 0.32456 0.32748 0.32914 0.33373 Eigenvalues --- 0.33563 0.33912 0.34162 0.34222 0.34293 Eigenvalues --- 0.34640 0.35022 0.56568 0.57563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.04689969D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00184 -1.64163 0.61188 0.05931 -0.03140 Iteration 1 RMS(Cart)= 0.00354579 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R2 2.52347 0.00005 0.00003 0.00014 0.00018 2.52365 R3 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 R4 2.83942 -0.00001 -0.00018 0.00015 -0.00002 2.83939 R5 2.51683 0.00002 -0.00017 0.00021 0.00005 2.51689 R6 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R7 2.88454 0.00005 -0.00002 0.00023 0.00020 2.88475 R8 2.07907 0.00001 0.00008 -0.00009 -0.00001 2.07906 R9 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R10 2.89832 -0.00004 0.00007 -0.00029 -0.00024 2.89808 R11 2.89226 0.00003 0.00025 0.00000 0.00026 2.89252 R12 2.85186 0.00004 -0.00042 0.00020 -0.00022 2.85165 R13 2.88454 0.00005 -0.00002 0.00023 0.00021 2.88475 R14 2.89226 0.00003 0.00025 0.00001 0.00026 2.89252 R15 2.85186 0.00004 -0.00042 0.00021 -0.00021 2.85165 R16 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R17 2.07855 -0.00002 -0.00006 -0.00006 -0.00012 2.07842 R18 2.83941 -0.00001 -0.00017 0.00015 -0.00002 2.83939 R19 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R20 2.07907 0.00001 0.00008 -0.00009 -0.00001 2.07906 R21 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R22 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R23 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 R24 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R25 2.07855 -0.00002 -0.00007 -0.00006 -0.00012 2.07842 R26 3.38219 -0.00022 0.00034 -0.00053 -0.00019 3.38200 R27 2.04913 0.00001 0.00015 -0.00017 -0.00001 2.04911 A1 2.15893 -0.00001 -0.00026 -0.00028 -0.00055 2.15838 A2 2.03697 0.00005 0.00046 0.00021 0.00068 2.03765 A3 2.08703 -0.00004 -0.00018 0.00006 -0.00012 2.08691 A4 2.17458 0.00000 0.00024 -0.00005 0.00016 2.17474 A5 2.02268 0.00001 -0.00007 0.00005 0.00000 2.02268 A6 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A7 2.02210 0.00000 -0.00018 0.00004 -0.00018 2.02192 A8 1.90868 0.00001 -0.00036 0.00006 -0.00029 1.90839 A9 1.89107 0.00000 0.00029 -0.00002 0.00028 1.89136 A10 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A11 1.88870 0.00000 0.00025 -0.00008 0.00018 1.88889 A12 1.83798 -0.00001 0.00009 -0.00012 -0.00004 1.83794 A13 2.08605 0.00000 0.00013 0.00004 0.00016 2.08621 A14 1.98487 -0.00001 -0.00029 0.00024 -0.00003 1.98483 A15 2.08577 -0.00005 -0.00022 -0.00008 -0.00031 2.08547 A16 2.07240 0.00000 -0.00031 -0.00014 -0.00046 2.07194 A17 2.01533 0.00005 0.00100 -0.00031 0.00069 2.01602 A18 2.08605 0.00000 0.00014 0.00004 0.00016 2.08621 A19 2.07240 0.00000 -0.00031 -0.00014 -0.00046 2.07194 A20 1.98487 -0.00001 -0.00029 0.00024 -0.00004 1.98484 A21 2.08577 -0.00005 -0.00022 -0.00008 -0.00031 2.08547 A22 2.01533 0.00005 0.00101 -0.00030 0.00070 2.01602 A23 2.00221 0.00001 -0.00031 -0.00010 -0.00044 2.00178 A24 1.89469 0.00002 0.00038 0.00011 0.00050 1.89519 A25 1.91975 -0.00001 0.00004 0.00017 0.00022 1.91997 A26 1.89533 -0.00003 -0.00047 -0.00041 -0.00087 1.89446 A27 1.90651 0.00001 0.00015 0.00021 0.00036 1.90688 A28 1.83798 0.00001 0.00025 0.00002 0.00027 1.83825 A29 2.02210 0.00000 -0.00019 0.00004 -0.00018 2.02192 A30 1.88871 0.00000 0.00025 -0.00007 0.00019 1.88889 A31 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A32 1.89108 0.00000 0.00029 -0.00002 0.00028 1.89136 A33 1.90868 0.00001 -0.00036 0.00005 -0.00029 1.90839 A34 1.83797 -0.00001 0.00009 -0.00012 -0.00003 1.83794 A35 2.17459 0.00000 0.00023 -0.00005 0.00016 2.17474 A36 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A37 2.02268 0.00001 -0.00007 0.00005 0.00000 2.02267 A38 2.15893 -0.00001 -0.00026 -0.00028 -0.00055 2.15838 A39 2.08703 -0.00004 -0.00018 0.00006 -0.00012 2.08691 A40 2.03696 0.00005 0.00046 0.00021 0.00068 2.03764 A41 2.00222 0.00001 -0.00031 -0.00010 -0.00044 2.00178 A42 1.89533 -0.00003 -0.00047 -0.00041 -0.00087 1.89446 A43 1.90651 0.00001 0.00015 0.00021 0.00036 1.90687 A44 1.89470 0.00002 0.00038 0.00011 0.00050 1.89520 A45 1.91975 -0.00001 0.00004 0.00017 0.00022 1.91997 A46 1.83798 0.00001 0.00025 0.00002 0.00027 1.83825 A47 2.14080 0.00007 -0.00055 0.00010 -0.00046 2.14035 A48 2.04962 -0.00008 0.00025 -0.00015 0.00011 2.04973 A49 2.14080 0.00007 -0.00055 0.00010 -0.00045 2.14035 A50 2.04962 -0.00008 0.00024 -0.00014 0.00011 2.04974 A51 1.90001 0.00002 0.00030 0.00014 0.00044 1.90045 D1 -0.33863 -0.00002 -0.00310 -0.00172 -0.00481 -0.34344 D2 1.78468 -0.00004 -0.00363 -0.00223 -0.00586 1.77882 D3 -2.49590 -0.00003 -0.00309 -0.00205 -0.00514 -2.50104 D4 2.82766 -0.00001 -0.00395 -0.00152 -0.00547 2.82219 D5 -1.33221 -0.00004 -0.00448 -0.00203 -0.00652 -1.33873 D6 0.67039 -0.00002 -0.00395 -0.00185 -0.00580 0.66459 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11622 0.00000 -0.00089 0.00020 -0.00069 -3.11691 D9 3.11623 0.00000 0.00089 -0.00020 0.00069 3.11692 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.03256 -0.00001 -0.00439 -0.00100 -0.00539 0.02717 D12 2.19544 -0.00001 -0.00489 -0.00079 -0.00568 2.18976 D13 -2.09299 -0.00001 -0.00481 -0.00091 -0.00572 -2.09871 D14 -3.10948 -0.00001 -0.00386 -0.00113 -0.00500 -3.11448 D15 -0.94660 0.00000 -0.00436 -0.00092 -0.00529 -0.95188 D16 1.04816 -0.00001 -0.00429 -0.00104 -0.00533 1.04283 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14113 0.00000 0.00054 -0.00013 0.00041 3.14154 D19 -3.14114 0.00000 -0.00055 0.00014 -0.00041 -3.14154 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.03080 0.00001 0.00415 0.00095 0.00510 -0.02570 D22 -2.62225 0.00002 0.00510 0.00073 0.00583 -2.61641 D23 1.18187 0.00001 0.00400 0.00106 0.00505 1.18691 D24 -2.19492 0.00000 0.00481 0.00076 0.00557 -2.18935 D25 1.49681 0.00001 0.00576 0.00054 0.00631 1.50312 D26 -0.98226 0.00000 0.00465 0.00087 0.00552 -0.97674 D27 2.09601 0.00001 0.00460 0.00089 0.00549 2.10149 D28 -0.49544 0.00002 0.00555 0.00067 0.00622 -0.48922 D29 -2.97451 0.00001 0.00444 0.00100 0.00543 -2.96908 D30 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D31 -2.56417 0.00001 0.00098 -0.00034 0.00063 -2.56354 D32 2.56416 -0.00001 -0.00097 0.00034 -0.00063 2.56354 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.91676 0.00001 0.00213 0.00193 0.00406 2.92082 D35 0.79380 0.00001 0.00220 0.00216 0.00436 0.79816 D36 -1.20210 0.00001 0.00207 0.00224 0.00431 -1.19779 D37 0.32067 0.00002 0.00292 0.00166 0.00458 0.32525 D38 -1.80229 0.00002 0.00299 0.00188 0.00488 -1.79741 D39 2.48500 0.00002 0.00286 0.00197 0.00483 2.48982 D40 -0.85956 -0.00002 0.00273 0.00170 0.00443 -0.85513 D41 -2.98252 -0.00002 0.00280 0.00192 0.00473 -2.97779 D42 1.30476 -0.00002 0.00267 0.00201 0.00468 1.30944 D43 0.05839 0.00002 -0.00062 -0.00013 -0.00074 0.05765 D44 2.50089 0.00004 -0.00050 0.00006 -0.00042 2.50047 D45 -2.40967 0.00003 -0.00126 0.00000 -0.00127 -2.41095 D46 0.03282 0.00005 -0.00114 0.00019 -0.00095 0.03187 D47 0.03079 -0.00001 -0.00416 -0.00094 -0.00510 0.02569 D48 -2.09602 -0.00001 -0.00461 -0.00089 -0.00549 -2.10151 D49 2.19492 0.00000 -0.00483 -0.00076 -0.00558 2.18933 D50 2.62225 -0.00002 -0.00511 -0.00073 -0.00584 2.61641 D51 0.49544 -0.00002 -0.00555 -0.00068 -0.00623 0.48921 D52 -1.49681 -0.00001 -0.00577 -0.00055 -0.00632 -1.50313 D53 -1.18187 -0.00001 -0.00401 -0.00105 -0.00505 -1.18692 D54 2.97451 -0.00001 -0.00445 -0.00099 -0.00544 2.96907 D55 0.98225 0.00000 -0.00467 -0.00086 -0.00553 0.97672 D56 -0.32066 -0.00002 -0.00292 -0.00166 -0.00458 -0.32524 D57 1.80231 -0.00002 -0.00299 -0.00189 -0.00488 1.79742 D58 -2.48498 -0.00002 -0.00286 -0.00197 -0.00484 -2.48981 D59 -2.91676 -0.00001 -0.00214 -0.00193 -0.00406 -2.92082 D60 -0.79379 -0.00001 -0.00221 -0.00216 -0.00436 -0.79815 D61 1.20211 -0.00001 -0.00208 -0.00224 -0.00431 1.19780 D62 0.85957 0.00002 -0.00273 -0.00171 -0.00443 0.85513 D63 2.98254 0.00002 -0.00280 -0.00193 -0.00474 2.97780 D64 -1.30475 0.00002 -0.00267 -0.00202 -0.00469 -1.30944 D65 -0.05839 -0.00001 0.00062 0.00013 0.00075 -0.05765 D66 -2.50088 -0.00004 0.00051 -0.00008 0.00041 -2.50047 D67 2.40967 -0.00003 0.00126 0.00001 0.00128 2.41095 D68 -0.03282 -0.00005 0.00115 -0.00020 0.00094 -0.03187 D69 -0.03255 0.00001 0.00440 0.00100 0.00539 -0.02716 D70 3.10949 0.00001 0.00387 0.00113 0.00500 3.11448 D71 2.09300 0.00001 0.00482 0.00091 0.00573 2.09873 D72 -1.04815 0.00001 0.00429 0.00104 0.00533 -1.04282 D73 -2.19544 0.00001 0.00490 0.00079 0.00569 -2.18974 D74 0.94660 0.00000 0.00437 0.00092 0.00529 0.95190 D75 0.33861 0.00002 0.00310 0.00172 0.00482 0.34343 D76 -1.78470 0.00004 0.00363 0.00223 0.00587 -1.77884 D77 2.49588 0.00003 0.00309 0.00206 0.00515 2.50103 D78 -2.82767 0.00001 0.00395 0.00153 0.00548 -2.82219 D79 1.33220 0.00004 0.00449 0.00204 0.00652 1.33872 D80 -0.67040 0.00002 0.00395 0.00186 0.00581 -0.66460 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011881 0.001800 NO RMS Displacement 0.003546 0.001200 NO Predicted change in Energy=-1.030704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263078 -0.679212 -0.562529 2 6 0 -6.273482 -0.680666 -0.242116 3 6 0 -5.043617 -1.528489 -0.080077 4 6 0 -3.730897 -0.769802 0.097384 5 6 0 -3.733862 0.763485 0.066548 6 6 0 -2.510642 -1.513986 -0.450406 7 6 0 -5.049492 1.509345 -0.141167 8 6 0 -6.276056 0.650943 -0.268898 9 6 0 -1.265659 0.655974 -0.589383 10 6 0 -2.516448 1.489754 -0.510812 11 6 0 -3.495929 0.022994 1.359694 12 17 0 -4.664254 0.047992 2.715182 13 1 0 -0.320533 -1.216155 -0.647009 14 1 0 -7.212994 -1.220564 -0.342338 15 1 0 -5.183166 -2.214526 0.768628 16 1 0 -4.950006 -2.175561 -0.963947 17 1 0 -2.759656 -1.908452 -1.447487 18 1 0 -2.316173 -2.399503 0.172264 19 1 0 -4.958314 2.120726 -1.050337 20 1 0 -5.191760 2.228392 0.679291 21 1 0 -7.217639 1.182741 -0.390676 22 1 0 -0.325190 1.192725 -0.695457 23 1 0 -2.766906 1.842859 -1.522924 24 1 0 -2.325448 2.400330 0.075745 25 1 0 -2.489599 0.033056 1.763426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020639 0.000000 3 C 3.904678 1.502541 0.000000 4 C 2.556135 2.566699 1.526543 0.000000 5 C 2.929486 2.937774 2.643881 1.533600 0.000000 6 C 1.505270 3.859633 2.559944 1.530656 2.636358 7 C 4.393661 2.510874 3.038454 2.643881 1.526543 8 C 5.194755 1.331881 2.510873 2.937773 2.566699 9 C 1.335458 5.194756 4.393659 2.929485 2.556135 10 C 2.505599 4.347208 3.960039 2.636358 1.530655 11 C 3.028806 3.282641 2.622095 1.509027 1.509029 12 Cl 4.779143 3.444730 3.231514 2.897034 2.897036 13 H 1.088043 5.990684 4.767231 3.519082 4.009857 14 H 5.978549 1.088218 2.206761 3.538578 4.025916 15 H 4.415457 2.136146 1.100192 2.155662 3.385550 16 H 3.999204 2.123050 1.099405 2.142150 3.343489 17 H 2.129302 3.912461 2.688989 2.150922 3.221899 18 H 2.146703 4.334329 2.874246 2.159393 3.467782 19 H 4.661800 3.198544 3.776964 3.343497 2.142153 20 H 5.042899 3.237550 3.835720 3.385543 2.155661 21 H 6.241250 2.094227 3.489071 4.025916 3.538578 22 H 2.097964 6.252783 5.481538 4.009857 3.519082 23 H 3.089450 4.506076 4.316389 3.221906 2.150923 24 H 3.319579 5.018022 4.779994 3.467779 2.159392 25 H 2.724289 4.341586 3.515670 2.227352 2.227355 6 7 8 9 10 6 C 0.000000 7 C 3.960040 0.000000 8 C 4.347206 1.502541 0.000000 9 C 2.505598 3.904680 5.020639 0.000000 10 C 3.004353 2.559947 3.859634 1.505270 0.000000 11 C 2.570907 2.622095 3.282642 3.028807 2.570907 12 Cl 4.135065 3.231515 3.444733 4.779145 4.135067 13 H 2.218995 5.481540 6.252782 2.097964 3.487484 14 H 4.712736 3.489071 2.094227 6.241251 5.425104 15 H 3.019798 3.835728 3.237559 5.042898 4.740258 16 H 2.579127 3.776955 3.198535 4.661791 4.422902 17 H 1.100810 4.316382 4.506068 3.089442 3.533316 18 H 1.099853 4.779996 5.018019 3.319582 3.953862 19 H 4.422912 1.099404 2.123053 3.999210 2.579132 20 H 4.740254 1.100191 2.136143 4.415462 3.019805 21 H 5.425101 2.206760 1.088218 5.978548 4.712737 22 H 3.487483 4.767233 5.990683 1.088043 2.218994 23 H 3.533323 2.688993 3.912465 2.129304 1.100810 24 H 3.953859 2.874251 4.334332 2.146701 1.099854 25 H 2.700896 3.515673 4.341588 2.724292 2.700898 11 12 13 14 15 11 C 0.000000 12 Cl 1.789679 0.000000 13 H 3.955438 5.636515 0.000000 14 H 4.273163 4.177768 6.899193 0.000000 15 H 2.864022 3.029411 5.161974 2.518414 0.000000 16 H 3.513871 4.308344 4.738452 2.533679 1.748628 17 H 3.486094 4.978251 2.658828 4.639694 3.298219 18 H 2.944539 4.239121 2.460508 5.062960 2.934197 19 H 3.513873 4.308344 5.727693 4.092562 4.706762 20 H 2.864014 3.029399 6.111697 4.126065 4.443825 21 H 4.273165 4.177773 7.306880 2.403796 4.126075 22 H 3.955440 5.636519 2.409372 7.306880 6.111697 23 H 3.486097 4.978254 4.013669 5.526848 5.248990 24 H 2.944534 4.239119 4.197740 6.097030 5.472069 25 H 1.084344 2.373854 3.474993 5.321303 3.646444 16 17 18 19 20 16 H 0.000000 17 H 2.258935 0.000000 18 H 2.877186 1.749686 0.000000 19 H 4.297163 4.607180 5.376629 0.000000 20 H 4.706748 5.248981 5.472065 1.748628 0.000000 21 H 4.092553 5.526839 6.097028 2.533677 2.518412 22 H 5.727683 4.013661 4.197745 4.738456 5.161981 23 H 4.607177 3.752077 4.590693 2.258942 3.298227 24 H 5.376619 4.590684 4.800812 2.877190 2.934208 25 H 4.286042 3.761961 2.911910 4.286045 3.646440 21 22 23 24 25 21 H 0.000000 22 H 6.899192 0.000000 23 H 4.639695 2.658825 0.000000 24 H 5.062964 2.460507 1.749686 0.000000 25 H 5.321306 3.474997 3.761965 2.911906 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 -2.795536 -0.040046 0.667730 2 6 0 2.012383 1.405887 0.665948 3 6 0 0.911688 0.841967 1.519231 4 6 0 -0.252947 0.203369 0.766801 5 6 0 -0.252948 0.203380 -0.766800 6 6 0 -1.591454 0.305959 1.502178 7 6 0 0.911689 0.841983 -1.519223 8 6 0 2.012382 1.405898 -0.665932 9 6 0 -2.795537 -0.040036 -0.667728 10 6 0 -1.591456 0.305975 -1.502175 11 6 0 -0.029181 -1.076903 -0.000006 12 17 0 1.538376 -1.940451 -0.000010 13 1 0 -3.711216 -0.278887 1.204686 14 1 0 2.855261 1.837769 1.201908 15 1 0 1.334675 0.108664 2.221918 16 1 0 0.512577 1.650246 2.148585 17 1 0 -1.707560 1.334807 1.876041 18 1 0 -1.561347 -0.328042 2.400407 19 1 0 0.512582 1.650263 -2.148579 20 1 0 1.334683 0.108681 -2.221907 21 1 0 2.855258 1.837788 -1.201888 22 1 0 -3.711218 -0.278868 -1.204687 23 1 0 -1.707562 1.334824 -1.876036 24 1 0 -1.561350 -0.328023 -2.400406 25 1 0 -0.831676 -1.806152 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019366 0.7230565 0.6812831 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 808.7083257557 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153373198 A.U. after 7 cycles Convg = 0.7430D-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 0.000001056 -0.000023337 -0.000028672 2 6 0.000008103 -0.000011054 -0.000009072 3 6 -0.000032373 0.000055327 0.000014332 4 6 0.000085532 0.000020361 -0.000087086 5 6 0.000085487 -0.000023875 -0.000085421 6 6 -0.000022277 0.000005188 0.000004695 7 6 -0.000032046 -0.000055159 0.000016998 8 6 0.000007876 0.000010932 -0.000009357 9 6 0.000000908 0.000022364 -0.000029488 10 6 -0.000021982 -0.000004737 0.000005052 11 6 -0.000290476 0.000008400 0.000444117 12 17 0.000170079 -0.000002093 -0.000124928 13 1 0.000007860 0.000012763 0.000005933 14 1 -0.000001857 0.000001498 0.000005144 15 1 0.000014437 -0.000010200 0.000013729 16 1 -0.000009839 -0.000017810 0.000000578 17 1 -0.000005567 0.000009874 -0.000019413 18 1 -0.000004584 -0.000006034 -0.000018386 19 1 -0.000009802 0.000017628 -0.000000164 20 1 0.000014492 0.000011143 0.000013146 21 1 -0.000001803 -0.000001433 0.000005291 22 1 0.000007939 -0.000012551 0.000006542 23 1 -0.000005595 -0.000010954 -0.000018989 24 1 -0.000004694 0.000005227 -0.000018735 25 1 0.000039127 -0.000001467 -0.000085846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444117 RMS 0.000071449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202216 RMS 0.000025051 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.98D-06 DEPred=-1.03D-06 R= 2.89D+00 SS= 1.41D+00 RLast= 4.11D-02 DXNew= 2.1861D+00 1.2338D-01 Trust test= 2.89D+00 RLast= 4.11D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00233 0.01071 0.01224 0.01524 Eigenvalues --- 0.01631 0.01836 0.01876 0.02003 0.02076 Eigenvalues --- 0.02743 0.02932 0.03203 0.03812 0.03929 Eigenvalues --- 0.04240 0.04523 0.05599 0.05835 0.05888 Eigenvalues --- 0.05893 0.07002 0.09661 0.09829 0.09895 Eigenvalues --- 0.10040 0.10072 0.10174 0.10322 0.10393 Eigenvalues --- 0.11469 0.11805 0.15737 0.15993 0.15995 Eigenvalues --- 0.16000 0.16031 0.18429 0.18646 0.19252 Eigenvalues --- 0.21933 0.21996 0.22440 0.24383 0.27406 Eigenvalues --- 0.29902 0.30742 0.31164 0.31386 0.31861 Eigenvalues --- 0.32272 0.32298 0.32303 0.32313 0.32328 Eigenvalues --- 0.32429 0.32455 0.32741 0.32861 0.33374 Eigenvalues --- 0.33558 0.33973 0.34162 0.34219 0.34293 Eigenvalues --- 0.34831 0.35113 0.56636 0.57575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.54838477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77946 -0.66162 -0.54580 0.48778 -0.05983 Iteration 1 RMS(Cart)= 0.00226809 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84455 0.00000 0.00009 -0.00004 0.00004 2.84459 R2 2.52365 -0.00001 0.00010 -0.00002 0.00008 2.52373 R3 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R4 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R5 2.51689 0.00000 -0.00006 0.00008 0.00002 2.51691 R6 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R7 2.88475 0.00001 0.00024 -0.00013 0.00011 2.88486 R8 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R9 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R10 2.89808 -0.00004 -0.00048 -0.00007 -0.00055 2.89754 R11 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R12 2.85165 0.00010 0.00033 0.00016 0.00049 2.85214 R13 2.88475 0.00001 0.00024 -0.00014 0.00011 2.88486 R14 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R15 2.85165 0.00010 0.00033 0.00016 0.00049 2.85214 R16 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R17 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R18 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R19 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R20 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R21 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R22 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R23 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 R24 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R25 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R26 3.38200 -0.00020 -0.00113 -0.00018 -0.00132 3.38069 R27 2.04911 0.00000 0.00003 -0.00003 0.00000 2.04911 A1 2.15838 -0.00002 -0.00033 -0.00011 -0.00044 2.15794 A2 2.03765 0.00002 0.00067 -0.00016 0.00051 2.03816 A3 2.08691 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A4 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A5 2.02268 0.00000 0.00008 -0.00005 0.00003 2.02271 A6 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A7 2.02192 0.00001 0.00004 -0.00002 0.00002 2.02193 A8 1.90839 0.00001 -0.00007 0.00014 0.00007 1.90846 A9 1.89136 -0.00001 0.00014 -0.00012 0.00002 1.89137 A10 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90628 A11 1.88889 0.00001 0.00018 -0.00006 0.00013 1.88901 A12 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A13 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A14 1.98483 0.00000 -0.00005 -0.00005 -0.00011 1.98473 A15 2.08547 -0.00003 -0.00040 0.00009 -0.00031 2.08516 A16 2.07194 -0.00001 -0.00020 -0.00008 -0.00029 2.07166 A17 2.01602 0.00002 0.00059 0.00002 0.00062 2.01664 A18 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A19 2.07194 -0.00001 -0.00021 -0.00008 -0.00029 2.07166 A20 1.98484 0.00000 -0.00006 -0.00005 -0.00011 1.98473 A21 2.08547 -0.00003 -0.00040 0.00009 -0.00031 2.08516 A22 2.01602 0.00002 0.00060 0.00002 0.00062 2.01664 A23 2.00178 0.00002 -0.00030 0.00006 -0.00024 2.00153 A24 1.89519 -0.00001 0.00029 -0.00019 0.00010 1.89529 A25 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A26 1.89446 0.00000 -0.00044 0.00006 -0.00038 1.89408 A27 1.90688 -0.00001 0.00024 -0.00003 0.00021 1.90708 A28 1.83825 0.00000 0.00015 -0.00004 0.00012 1.83837 A29 2.02192 0.00001 0.00004 -0.00002 0.00002 2.02193 A30 1.88889 0.00001 0.00018 -0.00006 0.00012 1.88901 A31 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90627 A32 1.89136 -0.00001 0.00014 -0.00012 0.00002 1.89138 A33 1.90839 0.00001 -0.00007 0.00014 0.00007 1.90846 A34 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A35 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A36 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A37 2.02267 0.00001 0.00008 -0.00005 0.00003 2.02271 A38 2.15838 -0.00002 -0.00033 -0.00011 -0.00044 2.15794 A39 2.08691 -0.00001 -0.00032 0.00026 -0.00006 2.08685 A40 2.03764 0.00002 0.00067 -0.00015 0.00051 2.03816 A41 2.00178 0.00002 -0.00030 0.00006 -0.00024 2.00153 A42 1.89446 0.00000 -0.00044 0.00005 -0.00039 1.89407 A43 1.90687 -0.00001 0.00024 -0.00003 0.00021 1.90708 A44 1.89520 -0.00001 0.00029 -0.00019 0.00010 1.89529 A45 1.91997 0.00000 0.00009 0.00013 0.00022 1.92019 A46 1.83825 0.00000 0.00015 -0.00004 0.00012 1.83837 A47 2.14035 0.00006 0.00032 -0.00005 0.00027 2.14061 A48 2.04973 -0.00005 -0.00075 0.00000 -0.00074 2.04899 A49 2.14035 0.00006 0.00032 -0.00005 0.00027 2.14061 A50 2.04974 -0.00005 -0.00075 0.00000 -0.00075 2.04899 A51 1.90045 0.00000 0.00066 0.00010 0.00075 1.90120 D1 -0.34344 -0.00002 -0.00274 -0.00044 -0.00317 -0.34661 D2 1.77882 -0.00001 -0.00330 -0.00046 -0.00376 1.77506 D3 -2.50104 -0.00002 -0.00291 -0.00054 -0.00345 -2.50449 D4 2.82219 -0.00001 -0.00332 -0.00043 -0.00375 2.81844 D5 -1.33873 -0.00001 -0.00388 -0.00045 -0.00434 -1.34307 D6 0.66459 -0.00001 -0.00349 -0.00053 -0.00402 0.66057 D7 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D8 -3.11691 0.00000 -0.00061 0.00001 -0.00060 -3.11751 D9 3.11692 0.00000 0.00061 -0.00001 0.00059 3.11751 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02717 0.00000 -0.00312 -0.00014 -0.00326 0.02390 D12 2.18976 0.00000 -0.00323 -0.00008 -0.00331 2.18645 D13 -2.09871 0.00000 -0.00349 0.00004 -0.00346 -2.10216 D14 -3.11448 0.00000 -0.00323 0.00019 -0.00304 -3.11752 D15 -0.95188 0.00000 -0.00334 0.00025 -0.00309 -0.95497 D16 1.04283 -0.00001 -0.00360 0.00037 -0.00323 1.03960 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14154 0.00000 -0.00011 0.00034 0.00023 -3.14142 D19 -3.14154 0.00000 0.00012 -0.00034 -0.00023 3.14141 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02570 0.00000 0.00295 0.00013 0.00309 -0.02261 D22 -2.61641 0.00002 0.00345 0.00033 0.00378 -2.61263 D23 1.18691 0.00002 0.00300 0.00024 0.00324 1.19016 D24 -2.18935 -0.00001 0.00307 -0.00002 0.00305 -2.18630 D25 1.50312 0.00000 0.00356 0.00018 0.00375 1.50687 D26 -0.97674 0.00000 0.00312 0.00009 0.00321 -0.97352 D27 2.10149 -0.00001 0.00330 -0.00008 0.00322 2.10471 D28 -0.48922 0.00001 0.00380 0.00012 0.00391 -0.48531 D29 -2.96908 0.00001 0.00335 0.00003 0.00338 -2.96570 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56354 0.00002 0.00047 0.00020 0.00067 -2.56287 D32 2.56354 -0.00002 -0.00047 -0.00020 -0.00066 2.56288 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92082 0.00000 0.00220 0.00027 0.00247 2.92329 D35 0.79816 0.00000 0.00236 0.00043 0.00279 0.80095 D36 -1.19779 0.00001 0.00229 0.00046 0.00275 -1.19504 D37 0.32525 0.00002 0.00262 0.00042 0.00304 0.32829 D38 -1.79741 0.00002 0.00278 0.00058 0.00336 -1.79405 D39 2.48982 0.00002 0.00270 0.00061 0.00332 2.49314 D40 -0.85513 -0.00002 0.00225 0.00038 0.00263 -0.85250 D41 -2.97779 -0.00002 0.00241 0.00054 0.00295 -2.97484 D42 1.30944 -0.00002 0.00233 0.00057 0.00291 1.31235 D43 0.05765 0.00001 -0.00013 -0.00012 -0.00025 0.05740 D44 2.50047 0.00004 0.00044 0.00000 0.00045 2.50092 D45 -2.41095 0.00002 -0.00034 -0.00018 -0.00052 -2.41147 D46 0.03187 0.00004 0.00024 -0.00006 0.00018 0.03205 D47 0.02569 0.00000 -0.00295 -0.00013 -0.00308 0.02261 D48 -2.10151 0.00001 -0.00330 0.00008 -0.00321 -2.10472 D49 2.18933 0.00001 -0.00307 0.00002 -0.00304 2.18629 D50 2.61641 -0.00002 -0.00345 -0.00033 -0.00378 2.61263 D51 0.48921 -0.00001 -0.00380 -0.00011 -0.00391 0.48530 D52 -1.50313 0.00000 -0.00357 -0.00017 -0.00374 -1.50687 D53 -1.18692 -0.00002 -0.00300 -0.00024 -0.00325 -1.19017 D54 2.96907 -0.00001 -0.00335 -0.00002 -0.00337 2.96569 D55 0.97672 0.00000 -0.00312 -0.00009 -0.00321 0.97352 D56 -0.32524 -0.00002 -0.00263 -0.00042 -0.00304 -0.32829 D57 1.79742 -0.00002 -0.00279 -0.00058 -0.00337 1.79405 D58 -2.48981 -0.00002 -0.00272 -0.00061 -0.00333 -2.49314 D59 -2.92082 0.00000 -0.00221 -0.00026 -0.00247 -2.92329 D60 -0.79815 0.00000 -0.00237 -0.00043 -0.00280 -0.80095 D61 1.19780 -0.00001 -0.00230 -0.00046 -0.00276 1.19504 D62 0.85513 0.00002 -0.00225 -0.00038 -0.00263 0.85250 D63 2.97780 0.00002 -0.00242 -0.00054 -0.00296 2.97484 D64 -1.30944 0.00002 -0.00234 -0.00057 -0.00291 -1.31235 D65 -0.05765 -0.00001 0.00013 0.00012 0.00025 -0.05740 D66 -2.50047 -0.00004 -0.00044 0.00000 -0.00045 -2.50092 D67 2.41095 -0.00002 0.00034 0.00018 0.00052 2.41147 D68 -0.03187 -0.00004 -0.00024 0.00006 -0.00017 -0.03205 D69 -0.02716 0.00000 0.00312 0.00014 0.00326 -0.02390 D70 3.11448 0.00000 0.00323 -0.00019 0.00304 3.11752 D71 2.09873 0.00000 0.00349 -0.00004 0.00344 2.10217 D72 -1.04282 0.00001 0.00360 -0.00037 0.00323 -1.03959 D73 -2.18974 0.00000 0.00323 0.00007 0.00330 -2.18644 D74 0.95190 0.00000 0.00334 -0.00026 0.00308 0.95498 D75 0.34343 0.00002 0.00275 0.00043 0.00318 0.34661 D76 -1.77884 0.00001 0.00331 0.00046 0.00377 -1.77506 D77 2.50103 0.00002 0.00292 0.00054 0.00346 2.50449 D78 -2.82219 0.00001 0.00333 0.00043 0.00375 -2.81844 D79 1.33872 0.00001 0.00389 0.00046 0.00435 1.34307 D80 -0.66460 0.00001 0.00350 0.00053 0.00403 -0.66057 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007798 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-6.423598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263069 -0.679219 -0.561826 2 6 0 -6.273145 -0.680699 -0.243578 3 6 0 -5.043691 -1.528421 -0.078460 4 6 0 -3.730801 -0.769648 0.097871 5 6 0 -3.733765 0.763349 0.067043 6 6 0 -2.511182 -1.513504 -0.451888 7 6 0 -5.049563 1.509341 -0.139544 8 6 0 -6.275719 0.650921 -0.270357 9 6 0 -1.265650 0.656011 -0.588677 10 6 0 -2.516988 1.489210 -0.512272 11 6 0 -3.495075 0.023009 1.360439 12 17 0 -4.661898 0.048020 2.716300 13 1 0 -0.320273 -1.216054 -0.644087 14 1 0 -7.212420 -1.220621 -0.345954 15 1 0 -5.183930 -2.212166 0.772019 16 1 0 -4.949769 -2.178029 -0.960452 17 1 0 -2.760866 -1.904778 -1.450082 18 1 0 -2.317441 -2.400950 0.168198 19 1 0 -4.958084 2.123330 -1.046942 20 1 0 -5.192512 2.226171 0.682776 21 1 0 -7.217065 1.182656 -0.394284 22 1 0 -0.324931 1.192746 -0.692529 23 1 0 -2.768105 1.839069 -1.525370 24 1 0 -2.326726 2.401611 0.071619 25 1 0 -2.488131 0.033044 1.762636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020174 0.000000 3 C 3.904854 1.502482 0.000000 4 C 2.555989 2.566712 1.526600 0.000000 5 C 2.929303 2.937722 2.643726 1.533310 0.000000 6 C 1.505292 3.858668 2.559936 1.530695 2.635917 7 C 4.393821 2.510827 3.038382 2.643727 1.526600 8 C 5.194313 1.331892 2.510827 2.937723 2.566712 9 C 1.335502 5.194313 4.393820 2.929304 2.555989 10 C 2.505365 4.346196 3.959611 2.635917 1.530694 11 C 3.028214 3.284166 2.622132 1.509288 1.509288 12 Cl 4.777764 3.447902 3.231349 2.896842 2.896842 13 H 1.088036 5.990300 4.767408 3.518733 4.009448 14 H 5.977833 1.088225 2.206735 3.538647 4.025884 15 H 4.416132 2.136169 1.100223 2.155671 3.384327 16 H 3.999637 2.123023 1.099419 2.142304 3.344566 17 H 2.129411 3.910259 2.689662 2.150687 3.219799 18 H 2.146857 4.333176 2.873079 2.159555 3.468284 19 H 4.662913 3.199587 3.778964 3.344569 2.142304 20 H 5.042901 3.236633 3.833874 3.384323 2.155671 21 H 6.240571 2.094228 3.489017 4.025885 3.538647 22 H 2.097960 6.252408 5.481653 4.009448 3.518733 23 H 3.087933 4.503057 4.314143 3.219798 2.150686 24 H 3.320261 5.017390 4.780122 3.468285 2.159555 25 H 2.722356 4.342885 3.515493 2.227103 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959612 0.000000 8 C 4.346197 1.502483 0.000000 9 C 2.505365 3.904855 5.020174 0.000000 10 C 3.003326 2.559936 3.858667 1.505292 0.000000 11 C 2.571662 2.622130 3.284166 3.028215 2.571662 12 Cl 4.135378 3.231345 3.447902 4.777764 4.135377 13 H 2.219346 5.481654 6.252408 2.097960 3.487318 14 H 4.711543 3.489018 2.094228 6.240571 5.423829 15 H 3.021533 3.833878 3.236637 5.042901 4.739428 16 H 2.578166 3.778961 3.199583 4.662910 4.423566 17 H 1.100832 4.314146 4.503059 3.087933 3.529607 18 H 1.099820 4.780123 5.017391 3.320261 3.954264 19 H 4.423571 1.099419 2.123024 3.999638 2.578165 20 H 4.739426 1.100223 2.136168 4.416134 3.021536 21 H 5.423830 2.206735 1.088225 5.977833 4.711542 22 H 3.487318 4.767408 5.990299 1.088036 2.219346 23 H 3.529606 2.689663 3.910257 2.129411 1.100832 24 H 3.954264 2.873078 4.333175 2.146857 1.099820 25 H 2.701195 3.515491 4.342886 2.722356 2.701196 11 12 13 14 15 11 C 0.000000 12 Cl 1.788983 0.000000 13 H 3.953830 5.633808 0.000000 14 H 4.275165 4.182345 6.898593 0.000000 15 H 2.862600 3.026746 5.162631 2.519483 0.000000 16 H 3.513864 4.307746 4.738957 2.532553 1.748558 17 H 3.486324 4.978563 2.660914 4.637187 3.302039 18 H 2.946835 4.241080 2.460176 5.061457 2.935473 19 H 3.513862 4.307740 5.729142 4.093338 4.707032 20 H 2.862593 3.026733 6.111317 4.125371 4.439243 21 H 4.275166 4.182345 7.306296 2.403768 4.125376 22 H 3.953831 5.633808 2.409292 7.306296 6.111318 23 H 3.486324 4.978561 4.012770 5.523102 5.246591 24 H 2.946837 4.241079 4.198285 6.096305 5.471848 25 H 1.084343 2.373807 3.471624 5.323225 3.645493 16 17 18 19 20 16 H 0.000000 17 H 2.259580 0.000000 18 H 2.872751 1.749755 0.000000 19 H 4.302236 4.606077 5.377608 0.000000 20 H 4.707027 5.246592 5.471844 1.748558 0.000000 21 H 4.093334 5.523104 6.096306 2.532553 2.519484 22 H 5.729139 4.012770 4.198285 4.738957 5.162633 23 H 4.606068 3.744611 4.587923 2.259581 3.302046 24 H 5.377604 4.587924 4.803541 2.872745 2.935476 25 H 4.285291 3.761795 2.914738 4.285288 3.645487 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.637185 2.660914 0.000000 24 H 5.061456 2.460175 1.749755 0.000000 25 H 5.323226 3.471625 3.761795 2.914739 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 -2.794986 -0.039996 0.667750 2 6 0 2.012056 1.407238 0.665935 3 6 0 0.912746 0.840725 1.519184 4 6 0 -0.252522 0.203265 0.766654 5 6 0 -0.252522 0.203253 -0.766656 6 6 0 -1.591104 0.308095 1.501660 7 6 0 0.912749 0.840697 -1.519197 8 6 0 2.012056 1.407228 -0.665957 9 6 0 -2.794985 -0.040006 -0.667752 10 6 0 -1.591103 0.308071 -1.501666 11 6 0 -0.029541 -1.077549 0.000009 12 17 0 1.536629 -1.942171 0.000015 13 1 0 -3.710158 -0.280881 1.204646 14 1 0 2.854017 1.840955 1.201870 15 1 0 1.336917 0.105910 2.219625 16 1 0 0.514089 1.647245 2.151102 17 1 0 -1.706821 1.338177 1.872295 18 1 0 -1.561306 -0.323185 2.401773 19 1 0 0.514094 1.647202 -2.151134 20 1 0 1.336923 0.105866 -2.219618 21 1 0 2.854017 1.840937 -1.201898 22 1 0 -3.710157 -0.280899 -1.204645 23 1 0 -1.706819 1.338148 -1.872316 24 1 0 -1.561304 -0.323221 -2.401769 25 1 0 -0.833239 -1.805470 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011575 0.7234206 0.6812494 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 808.7117992626 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374234 A.U. after 7 cycles Convg = 0.8591D-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 0.000012074 0.000017327 -0.000005947 2 6 -0.000010917 0.000006449 0.000012000 3 6 0.000010890 -0.000005139 0.000005660 4 6 -0.000001465 -0.000014251 -0.000026702 5 6 -0.000001832 0.000013380 -0.000027017 6 6 -0.000010900 0.000013477 0.000011775 7 6 0.000010905 0.000005048 0.000005419 8 6 -0.000010708 -0.000005963 0.000012410 9 6 0.000012099 -0.000017487 -0.000005191 10 6 -0.000010728 -0.000013104 0.000012188 11 6 -0.000014351 0.000001485 0.000077258 12 17 0.000028368 -0.000000547 -0.000027918 13 1 -0.000006517 -0.000006932 -0.000012661 14 1 0.000000702 0.000001141 0.000008099 15 1 -0.000000714 0.000003532 0.000002436 16 1 -0.000005045 0.000001058 0.000004483 17 1 -0.000001309 -0.000001208 -0.000006378 18 1 -0.000000296 -0.000001797 -0.000007521 19 1 -0.000005104 -0.000000797 0.000004389 20 1 -0.000000680 -0.000003331 0.000002501 21 1 0.000000643 -0.000000775 0.000008211 22 1 -0.000006509 0.000006383 -0.000012905 23 1 -0.000001317 0.000001007 -0.000006480 24 1 -0.000000326 0.000001478 -0.000007565 25 1 0.000013039 -0.000000434 -0.000020544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077258 RMS 0.000013639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036216 RMS 0.000004984 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.04D-06 DEPred=-6.42D-07 R= 1.61D+00 SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.1861D+00 7.7678D-02 Trust test= 1.61D+00 RLast= 2.59D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00257 0.01071 0.01225 0.01539 Eigenvalues --- 0.01628 0.01836 0.01876 0.02003 0.02076 Eigenvalues --- 0.02746 0.02930 0.03203 0.03812 0.03870 Eigenvalues --- 0.04247 0.04521 0.05072 0.05831 0.05888 Eigenvalues --- 0.05894 0.06114 0.09717 0.09826 0.09891 Eigenvalues --- 0.10040 0.10052 0.10160 0.10320 0.10431 Eigenvalues --- 0.11469 0.11683 0.15351 0.15991 0.15995 Eigenvalues --- 0.16000 0.16059 0.18414 0.18641 0.18945 Eigenvalues --- 0.21609 0.21932 0.21995 0.24187 0.25821 Eigenvalues --- 0.29895 0.30726 0.30743 0.31316 0.31709 Eigenvalues --- 0.32235 0.32274 0.32301 0.32303 0.32314 Eigenvalues --- 0.32402 0.32455 0.32661 0.32736 0.33374 Eigenvalues --- 0.33552 0.33837 0.34162 0.34210 0.34292 Eigenvalues --- 0.34596 0.35009 0.56678 0.57585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.04563523D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07899 -0.03609 -0.14618 0.16768 -0.06441 Iteration 1 RMS(Cart)= 0.00010270 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R2 2.52373 -0.00001 0.00001 -0.00003 -0.00001 2.52372 R3 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R4 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R5 2.51691 -0.00001 0.00002 -0.00003 -0.00001 2.51690 R6 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R7 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R8 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R9 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R10 2.89754 0.00000 -0.00006 0.00000 -0.00005 2.89748 R11 2.89259 -0.00001 -0.00002 -0.00001 -0.00003 2.89257 R12 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R13 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88486 R14 2.89259 -0.00001 -0.00001 -0.00001 -0.00003 2.89257 R15 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R16 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R17 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R18 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R19 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R20 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R21 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R22 2.84459 0.00001 0.00001 0.00002 0.00003 2.84462 R23 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R24 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R25 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R26 3.38069 -0.00004 -0.00018 -0.00005 -0.00022 3.38046 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.15794 -0.00001 -0.00001 -0.00003 -0.00005 2.15790 A2 2.03816 -0.00001 0.00002 -0.00004 -0.00002 2.03813 A3 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A4 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A5 2.02271 0.00000 0.00000 0.00001 0.00001 2.02272 A6 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A7 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A8 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A9 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A10 1.90628 0.00000 0.00000 0.00001 0.00001 1.90629 A11 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A12 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A13 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A14 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A15 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A16 2.07166 0.00000 0.00001 -0.00003 -0.00002 2.07163 A17 2.01664 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A18 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A19 2.07166 0.00000 0.00001 -0.00003 -0.00002 2.07163 A20 1.98473 0.00001 0.00002 0.00002 0.00005 1.98477 A21 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A22 2.01664 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A23 2.00153 0.00001 -0.00001 0.00003 0.00003 2.00156 A24 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A25 1.92019 0.00000 0.00002 -0.00001 0.00001 1.92020 A26 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A27 1.90708 0.00000 0.00002 0.00000 0.00001 1.90710 A28 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A29 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A30 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A31 1.90627 0.00000 0.00000 0.00001 0.00001 1.90629 A32 1.89138 0.00000 -0.00002 0.00001 -0.00001 1.89137 A33 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A34 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A35 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17472 A36 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A37 2.02271 0.00000 0.00000 0.00001 0.00001 2.02272 A38 2.15794 -0.00001 -0.00001 -0.00003 -0.00005 2.15790 A39 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 A40 2.03816 -0.00001 0.00002 -0.00004 -0.00002 2.03813 A41 2.00153 0.00001 -0.00001 0.00003 0.00003 2.00156 A42 1.89407 0.00000 -0.00001 0.00001 0.00000 1.89408 A43 1.90708 0.00000 0.00002 0.00000 0.00001 1.90710 A44 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89526 A45 1.92019 0.00000 0.00002 -0.00001 0.00001 1.92020 A46 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A47 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A48 2.04899 -0.00001 -0.00011 -0.00005 -0.00015 2.04884 A49 2.14061 0.00000 0.00007 -0.00003 0.00004 2.14065 A50 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A51 1.90120 0.00001 0.00007 0.00009 0.00016 1.90137 D1 -0.34661 0.00000 -0.00004 -0.00010 -0.00014 -0.34675 D2 1.77506 0.00000 -0.00006 -0.00008 -0.00014 1.77492 D3 -2.50449 0.00000 -0.00007 -0.00012 -0.00019 -2.50467 D4 2.81844 0.00000 -0.00002 -0.00001 -0.00003 2.81841 D5 -1.34307 0.00000 -0.00004 0.00000 -0.00004 -1.34310 D6 0.66057 0.00000 -0.00005 -0.00003 -0.00008 0.66049 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11751 0.00000 0.00002 0.00009 0.00011 -3.11740 D9 3.11751 0.00000 -0.00002 -0.00009 -0.00011 3.11740 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02390 0.00000 -0.00014 0.00008 -0.00006 0.02385 D12 2.18645 0.00000 -0.00010 0.00004 -0.00006 2.18639 D13 -2.10216 0.00000 -0.00013 0.00005 -0.00009 -2.10225 D14 -3.11752 0.00000 -0.00015 0.00001 -0.00014 -3.11766 D15 -0.95497 0.00000 -0.00012 -0.00002 -0.00014 -0.95512 D16 1.03960 0.00000 -0.00015 -0.00002 -0.00017 1.03943 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14142 0.00000 -0.00002 -0.00007 -0.00008 -3.14150 D19 3.14141 0.00000 0.00002 0.00007 0.00009 3.14150 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02261 0.00000 0.00013 -0.00007 0.00006 -0.02256 D22 -2.61263 0.00000 0.00008 -0.00005 0.00002 -2.61261 D23 1.19016 0.00000 0.00015 -0.00007 0.00008 1.19024 D24 -2.18630 0.00000 0.00008 0.00000 0.00008 -2.18622 D25 1.50687 0.00000 0.00002 0.00002 0.00005 1.50691 D26 -0.97352 0.00000 0.00010 0.00001 0.00011 -0.97342 D27 2.10471 0.00000 0.00012 -0.00005 0.00007 2.10478 D28 -0.48531 0.00000 0.00006 -0.00003 0.00003 -0.48528 D29 -2.96570 0.00000 0.00014 -0.00005 0.00009 -2.96561 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 -0.00006 0.00000 -0.00006 -2.56293 D32 2.56288 0.00000 0.00006 0.00000 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92329 0.00000 0.00009 0.00009 0.00018 2.92347 D35 0.80095 0.00000 0.00012 0.00009 0.00021 0.80115 D36 -1.19504 0.00000 0.00012 0.00010 0.00022 -1.19482 D37 0.32829 0.00000 0.00004 0.00009 0.00014 0.32842 D38 -1.79405 0.00000 0.00006 0.00010 0.00016 -1.79389 D39 2.49314 0.00000 0.00007 0.00011 0.00018 2.49332 D40 -0.85250 0.00000 0.00002 0.00011 0.00012 -0.85238 D41 -2.97484 0.00000 0.00004 0.00011 0.00015 -2.97469 D42 1.31235 0.00000 0.00005 0.00012 0.00017 1.31252 D43 0.05740 0.00000 0.00001 -0.00003 -0.00002 0.05738 D44 2.50092 0.00001 0.00008 0.00004 0.00011 2.50103 D45 -2.41147 0.00000 0.00007 -0.00006 0.00001 -2.41146 D46 0.03205 0.00001 0.00014 0.00001 0.00014 0.03219 D47 0.02261 0.00000 -0.00013 0.00008 -0.00005 0.02256 D48 -2.10472 0.00000 -0.00011 0.00005 -0.00006 -2.10478 D49 2.18629 0.00000 -0.00008 0.00000 -0.00008 2.18621 D50 2.61263 0.00000 -0.00008 0.00006 -0.00002 2.61261 D51 0.48530 0.00000 -0.00006 0.00003 -0.00003 0.48527 D52 -1.50687 0.00000 -0.00002 -0.00002 -0.00004 -1.50692 D53 -1.19017 0.00000 -0.00015 0.00007 -0.00008 -1.19024 D54 2.96569 0.00000 -0.00014 0.00005 -0.00009 2.96560 D55 0.97352 0.00000 -0.00010 0.00000 -0.00010 0.97341 D56 -0.32829 0.00000 -0.00004 -0.00010 -0.00014 -0.32843 D57 1.79405 0.00000 -0.00007 -0.00010 -0.00016 1.79389 D58 -2.49314 0.00000 -0.00007 -0.00011 -0.00018 -2.49332 D59 -2.92329 0.00000 -0.00009 -0.00009 -0.00018 -2.92347 D60 -0.80095 0.00000 -0.00012 -0.00009 -0.00020 -0.80115 D61 1.19504 0.00000 -0.00012 -0.00010 -0.00022 1.19482 D62 0.85250 0.00000 -0.00002 -0.00011 -0.00013 0.85238 D63 2.97484 0.00000 -0.00004 -0.00011 -0.00015 2.97469 D64 -1.31235 0.00000 -0.00005 -0.00012 -0.00017 -1.31252 D65 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D66 -2.50092 -0.00001 -0.00008 -0.00004 -0.00012 -2.50103 D67 2.41147 0.00000 -0.00006 0.00006 -0.00001 2.41146 D68 -0.03205 -0.00001 -0.00014 -0.00001 -0.00014 -0.03219 D69 -0.02390 0.00000 0.00014 -0.00008 0.00006 -0.02384 D70 3.11752 0.00000 0.00015 -0.00001 0.00014 3.11766 D71 2.10217 0.00000 0.00013 -0.00005 0.00008 2.10225 D72 -1.03959 0.00000 0.00015 0.00002 0.00017 -1.03943 D73 -2.18644 0.00000 0.00010 -0.00004 0.00006 -2.18638 D74 0.95498 0.00000 0.00012 0.00002 0.00014 0.95512 D75 0.34661 0.00000 0.00004 0.00010 0.00014 0.34675 D76 -1.77506 0.00000 0.00006 0.00008 0.00014 -1.77492 D77 2.50449 0.00000 0.00007 0.00012 0.00019 2.50467 D78 -2.81844 0.00000 0.00002 0.00001 0.00003 -2.81841 D79 1.34307 0.00000 0.00004 0.00000 0.00004 1.34310 D80 -0.66057 0.00000 0.00005 0.00003 0.00008 -0.66049 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.410928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3355 -DE/DX = 0.0 ! ! R3 R(1,13) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3319 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5307 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1008 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5025 -DE/DX = 0.0 ! ! R19 R(7,19) 1.0994 -DE/DX = 0.0 ! ! R20 R(7,20) 1.1002 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0882 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5053 -DE/DX = 0.0 ! ! R23 R(9,22) 1.088 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1008 -DE/DX = 0.0 ! ! R25 R(10,24) 1.0998 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 123.641 -DE/DX = 0.0 ! ! A2 A(6,1,13) 116.7778 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5678 -DE/DX = 0.0 ! ! A4 A(3,2,8) 124.6032 -DE/DX = 0.0 ! ! A5 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8483 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3468 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3678 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.2215 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.2325 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.297 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5346 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4707 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.6971 -DE/DX = 0.0 ! ! A17 A(6,4,11) 115.5451 -DE/DX = 0.0 ! ! A18 A(4,5,7) 119.5346 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.6971 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 119.4706 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5452 -DE/DX = 0.0 ! ! A23 A(1,6,4) 114.6795 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.5923 -DE/DX = 0.0 ! ! A25 A(1,6,18) 110.0189 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.5225 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2678 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.3309 -DE/DX = 0.0 ! ! A29 A(5,7,8) 115.8483 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.2325 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2215 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.3679 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.3467 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.2971 -DE/DX = 0.0 ! ! A35 A(2,8,7) 124.6032 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5043 -DE/DX = 0.0 ! ! A37 A(7,8,21) 115.8925 -DE/DX = 0.0 ! ! A38 A(1,9,10) 123.641 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7778 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6795 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5225 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2679 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5923 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0189 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3309 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6482 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3985 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6481 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3985 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.931 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -19.8595 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 101.7037 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -143.4965 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 161.4847 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -76.9521 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 37.8477 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) -178.6203 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) 178.6203 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 1.3696 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 125.2745 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) -120.4451 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6207 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7159 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5645 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) -179.9901 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) 179.9898 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2957 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -149.6929 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.1911 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) -125.2657 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 86.3371 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) -55.7788 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 120.5911 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) -27.8061 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -169.9221 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8417 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8419 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 167.4922 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 45.8909 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -68.4709 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 18.8095 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -102.7917 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 142.8464 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -48.8448 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) -170.446 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 75.1921 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 3.2887 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) 143.2921 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -138.1671 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) 1.8363 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 1.2953 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -120.5916 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 125.2651 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 149.6927 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 27.8058 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -86.3375 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -68.1915 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) 169.9216 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 55.7783 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -18.8096 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 102.7916 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -142.8465 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -167.4923 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -45.8911 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 68.4707 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 48.8448 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) 170.446 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -75.1922 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -3.2887 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) -143.292 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 138.167 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) -1.8363 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -1.3692 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 178.621 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 120.4456 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -59.5642 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -125.2739 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 54.7163 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 19.8594 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -101.7037 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 143.4965 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.4847 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9522 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -37.8477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263069 -0.679219 -0.561826 2 6 0 -6.273145 -0.680699 -0.243578 3 6 0 -5.043691 -1.528421 -0.078460 4 6 0 -3.730801 -0.769648 0.097871 5 6 0 -3.733765 0.763349 0.067043 6 6 0 -2.511182 -1.513504 -0.451888 7 6 0 -5.049563 1.509341 -0.139544 8 6 0 -6.275719 0.650921 -0.270357 9 6 0 -1.265650 0.656011 -0.588677 10 6 0 -2.516988 1.489210 -0.512272 11 6 0 -3.495075 0.023009 1.360439 12 17 0 -4.661898 0.048020 2.716300 13 1 0 -0.320273 -1.216054 -0.644087 14 1 0 -7.212420 -1.220621 -0.345954 15 1 0 -5.183930 -2.212166 0.772019 16 1 0 -4.949769 -2.178029 -0.960452 17 1 0 -2.760866 -1.904778 -1.450082 18 1 0 -2.317441 -2.400950 0.168198 19 1 0 -4.958084 2.123330 -1.046942 20 1 0 -5.192512 2.226171 0.682776 21 1 0 -7.217065 1.182656 -0.394284 22 1 0 -0.324931 1.192746 -0.692529 23 1 0 -2.768105 1.839069 -1.525370 24 1 0 -2.326726 2.401611 0.071619 25 1 0 -2.488131 0.033044 1.762636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020174 0.000000 3 C 3.904854 1.502482 0.000000 4 C 2.555989 2.566712 1.526600 0.000000 5 C 2.929303 2.937722 2.643726 1.533310 0.000000 6 C 1.505292 3.858668 2.559936 1.530695 2.635917 7 C 4.393821 2.510827 3.038382 2.643727 1.526600 8 C 5.194313 1.331892 2.510827 2.937723 2.566712 9 C 1.335502 5.194313 4.393820 2.929304 2.555989 10 C 2.505365 4.346196 3.959611 2.635917 1.530694 11 C 3.028214 3.284166 2.622132 1.509288 1.509288 12 Cl 4.777764 3.447902 3.231349 2.896842 2.896842 13 H 1.088036 5.990300 4.767408 3.518733 4.009448 14 H 5.977833 1.088225 2.206735 3.538647 4.025884 15 H 4.416132 2.136169 1.100223 2.155671 3.384327 16 H 3.999637 2.123023 1.099419 2.142304 3.344566 17 H 2.129411 3.910259 2.689662 2.150687 3.219799 18 H 2.146857 4.333176 2.873079 2.159555 3.468284 19 H 4.662913 3.199587 3.778964 3.344569 2.142304 20 H 5.042901 3.236633 3.833874 3.384323 2.155671 21 H 6.240571 2.094228 3.489017 4.025885 3.538647 22 H 2.097960 6.252408 5.481653 4.009448 3.518733 23 H 3.087933 4.503057 4.314143 3.219798 2.150686 24 H 3.320261 5.017390 4.780122 3.468285 2.159555 25 H 2.722356 4.342885 3.515493 2.227103 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959612 0.000000 8 C 4.346197 1.502483 0.000000 9 C 2.505365 3.904855 5.020174 0.000000 10 C 3.003326 2.559936 3.858667 1.505292 0.000000 11 C 2.571662 2.622130 3.284166 3.028215 2.571662 12 Cl 4.135378 3.231345 3.447902 4.777764 4.135377 13 H 2.219346 5.481654 6.252408 2.097960 3.487318 14 H 4.711543 3.489018 2.094228 6.240571 5.423829 15 H 3.021533 3.833878 3.236637 5.042901 4.739428 16 H 2.578166 3.778961 3.199583 4.662910 4.423566 17 H 1.100832 4.314146 4.503059 3.087933 3.529607 18 H 1.099820 4.780123 5.017391 3.320261 3.954264 19 H 4.423571 1.099419 2.123024 3.999638 2.578165 20 H 4.739426 1.100223 2.136168 4.416134 3.021536 21 H 5.423830 2.206735 1.088225 5.977833 4.711542 22 H 3.487318 4.767408 5.990299 1.088036 2.219346 23 H 3.529606 2.689663 3.910257 2.129411 1.100832 24 H 3.954264 2.873078 4.333175 2.146857 1.099820 25 H 2.701195 3.515491 4.342886 2.722356 2.701196 11 12 13 14 15 11 C 0.000000 12 Cl 1.788983 0.000000 13 H 3.953830 5.633808 0.000000 14 H 4.275165 4.182345 6.898593 0.000000 15 H 2.862600 3.026746 5.162631 2.519483 0.000000 16 H 3.513864 4.307746 4.738957 2.532553 1.748558 17 H 3.486324 4.978563 2.660914 4.637187 3.302039 18 H 2.946835 4.241080 2.460176 5.061457 2.935473 19 H 3.513862 4.307740 5.729142 4.093338 4.707032 20 H 2.862593 3.026733 6.111317 4.125371 4.439243 21 H 4.275166 4.182345 7.306296 2.403768 4.125376 22 H 3.953831 5.633808 2.409292 7.306296 6.111318 23 H 3.486324 4.978561 4.012770 5.523102 5.246591 24 H 2.946837 4.241079 4.198285 6.096305 5.471848 25 H 1.084343 2.373807 3.471624 5.323225 3.645493 16 17 18 19 20 16 H 0.000000 17 H 2.259580 0.000000 18 H 2.872751 1.749755 0.000000 19 H 4.302236 4.606077 5.377608 0.000000 20 H 4.707027 5.246592 5.471844 1.748558 0.000000 21 H 4.093334 5.523104 6.096306 2.532553 2.519484 22 H 5.729139 4.012770 4.198285 4.738957 5.162633 23 H 4.606068 3.744611 4.587923 2.259581 3.302046 24 H 5.377604 4.587924 4.803541 2.872745 2.935476 25 H 4.285291 3.761795 2.914738 4.285288 3.645487 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.637185 2.660914 0.000000 24 H 5.061456 2.460175 1.749755 0.000000 25 H 5.323226 3.471625 3.761795 2.914739 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 -2.794986 -0.039996 0.667750 2 6 0 2.012056 1.407238 0.665935 3 6 0 0.912746 0.840725 1.519184 4 6 0 -0.252522 0.203265 0.766654 5 6 0 -0.252522 0.203253 -0.766656 6 6 0 -1.591104 0.308095 1.501660 7 6 0 0.912749 0.840697 -1.519197 8 6 0 2.012056 1.407228 -0.665957 9 6 0 -2.794985 -0.040006 -0.667752 10 6 0 -1.591103 0.308071 -1.501666 11 6 0 -0.029541 -1.077549 0.000009 12 17 0 1.536629 -1.942171 0.000015 13 1 0 -3.710158 -0.280881 1.204646 14 1 0 2.854017 1.840955 1.201870 15 1 0 1.336917 0.105910 2.219625 16 1 0 0.514089 1.647245 2.151102 17 1 0 -1.706821 1.338177 1.872295 18 1 0 -1.561306 -0.323185 2.401773 19 1 0 0.514094 1.647202 -2.151134 20 1 0 1.336923 0.105866 -2.219618 21 1 0 2.854017 1.840937 -1.201898 22 1 0 -3.710157 -0.280899 -1.204645 23 1 0 -1.706819 1.338148 -1.872316 24 1 0 -1.561304 -0.323221 -2.401769 25 1 0 -0.833239 -1.805470 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011575 0.7234206 0.6812494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03793 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17236 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23836 Alpha virt. eigenvalues -- 0.25655 0.26769 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49320 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90516 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93197 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09620 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19837 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79613 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99721 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47386 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82245 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26730 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844528 -0.000113 0.003587 -0.033528 -0.012677 0.372701 2 C -0.000113 4.807938 0.368307 -0.033681 -0.008464 0.002619 3 C 0.003587 0.368307 4.957594 0.375596 -0.031126 -0.031511 4 C -0.033528 -0.033681 0.375596 5.028153 0.343300 0.376092 5 C -0.012677 -0.008464 -0.031126 0.343300 5.028154 -0.031041 6 C 0.372701 0.002619 -0.031511 0.376092 -0.031041 4.944712 7 C 0.000491 -0.039561 -0.031270 -0.031126 0.375595 0.002357 8 C -0.000014 0.706333 -0.039561 -0.008464 -0.033681 0.000336 9 C 0.691453 -0.000014 0.000491 -0.012677 -0.033528 -0.046134 10 C -0.046134 0.000336 0.002357 -0.031041 0.376093 -0.025942 11 C -0.005429 -0.001958 -0.028570 0.176044 0.176043 -0.030966 12 Cl 0.000098 -0.001723 -0.004230 -0.044418 -0.044418 0.002103 13 H 0.371015 0.000001 -0.000125 0.003883 0.000050 -0.047782 14 H 0.000002 0.369657 -0.051157 0.004259 0.000096 -0.000106 15 H -0.000122 -0.033707 0.364178 -0.029278 0.003930 -0.000508 16 H 0.000309 -0.033912 0.372462 -0.042286 -0.000403 -0.007780 17 H -0.035260 0.000151 -0.009549 -0.033872 -0.003307 0.369773 18 H -0.032689 -0.000025 -0.000768 -0.035064 0.005312 0.366386 19 H -0.000007 -0.000331 0.000879 -0.000403 -0.042286 0.000044 20 H -0.000010 -0.000349 0.000617 0.003930 -0.029278 -0.000145 21 H 0.000000 -0.036715 0.006549 0.000096 0.004259 0.000000 22 H -0.038210 0.000000 0.000003 0.000050 0.003883 0.006119 23 H -0.004173 0.000021 0.000135 -0.003307 -0.033872 0.001556 24 H 0.002815 -0.000009 -0.000116 0.005312 -0.035064 0.000292 25 H 0.007280 -0.000137 0.001577 -0.030059 -0.030059 -0.008238 7 8 9 10 11 12 1 C 0.000491 -0.000014 0.691453 -0.046134 -0.005429 0.000098 2 C -0.039561 0.706333 -0.000014 0.000336 -0.001958 -0.001723 3 C -0.031270 -0.039561 0.000491 0.002357 -0.028570 -0.004230 4 C -0.031126 -0.008464 -0.012677 -0.031041 0.176044 -0.044418 5 C 0.375595 -0.033681 -0.033528 0.376093 0.176043 -0.044418 6 C 0.002357 0.000336 -0.046134 -0.025942 -0.030966 0.002103 7 C 4.957595 0.368307 0.003587 -0.031511 -0.028570 -0.004230 8 C 0.368307 4.807938 -0.000113 0.002619 -0.001958 -0.001723 9 C 0.003587 -0.000113 4.844529 0.372701 -0.005429 0.000098 10 C -0.031511 0.002619 0.372701 4.944712 -0.030966 0.002103 11 C -0.028570 -0.001958 -0.005429 -0.030966 5.404562 0.237614 12 Cl -0.004230 -0.001723 0.000098 0.002103 0.237614 16.953255 13 H 0.000003 0.000000 -0.038210 0.006119 0.000166 0.000004 14 H 0.006549 -0.036715 0.000000 0.000000 -0.000041 0.000061 15 H 0.000617 -0.000349 -0.000010 -0.000145 -0.013596 0.006542 16 H 0.000879 -0.000331 -0.000007 0.000044 0.005746 0.000152 17 H 0.000135 0.000021 -0.004173 0.001556 0.006366 -0.000118 18 H -0.000116 -0.000009 0.002815 0.000292 -0.009403 0.000343 19 H 0.372462 -0.033912 0.000309 -0.007780 0.005746 0.000152 20 H 0.364178 -0.033707 -0.000122 -0.000508 -0.013597 0.006543 21 H -0.051157 0.369657 0.000002 -0.000106 -0.000041 0.000061 22 H -0.000125 0.000001 0.371015 -0.047782 0.000166 0.000004 23 H -0.009549 0.000151 -0.035260 0.369772 0.006366 -0.000118 24 H -0.000768 -0.000025 -0.032689 0.366387 -0.009403 0.000343 25 H 0.001577 -0.000137 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.371015 0.000002 -0.000122 0.000309 -0.035260 -0.032689 2 C 0.000001 0.369657 -0.033707 -0.033912 0.000151 -0.000025 3 C -0.000125 -0.051157 0.364178 0.372462 -0.009549 -0.000768 4 C 0.003883 0.004259 -0.029278 -0.042286 -0.033872 -0.035064 5 C 0.000050 0.000096 0.003930 -0.000403 -0.003307 0.005312 6 C -0.047782 -0.000106 -0.000508 -0.007780 0.369773 0.366386 7 C 0.000003 0.006549 0.000617 0.000879 0.000135 -0.000116 8 C 0.000000 -0.036715 -0.000349 -0.000331 0.000021 -0.000009 9 C -0.038210 0.000000 -0.000010 -0.000007 -0.004173 0.002815 10 C 0.006119 0.000000 -0.000145 0.000044 0.001556 0.000292 11 C 0.000166 -0.000041 -0.013596 0.005746 0.006366 -0.009403 12 Cl 0.000004 0.000061 0.006542 0.000152 -0.000118 0.000343 13 H 0.635653 0.000000 0.000004 -0.000006 0.001523 -0.004324 14 H 0.000000 0.642882 -0.001278 -0.001253 -0.000016 0.000004 15 H 0.000004 -0.001278 0.621375 -0.041544 -0.000261 0.001926 16 H -0.000006 -0.001253 -0.041544 0.636203 0.007771 -0.000557 17 H 0.001523 -0.000016 -0.000261 0.007771 0.626788 -0.042121 18 H -0.004324 0.000004 0.001926 -0.000557 -0.042121 0.639002 19 H 0.000000 -0.000163 -0.000030 0.000059 -0.000014 -0.000001 20 H 0.000000 -0.000144 0.000119 -0.000030 0.000000 0.000005 21 H 0.000000 -0.010687 -0.000144 -0.000163 0.000000 0.000000 22 H -0.010178 0.000000 0.000000 0.000000 -0.000166 -0.000153 23 H -0.000166 0.000000 0.000000 -0.000014 0.000210 -0.000047 24 H -0.000153 0.000000 0.000005 -0.000001 -0.000047 0.000042 25 H -0.000201 0.000004 0.000393 -0.000072 0.000298 0.001139 19 20 21 22 23 24 1 C -0.000007 -0.000010 0.000000 -0.038210 -0.004173 0.002815 2 C -0.000331 -0.000349 -0.036715 0.000000 0.000021 -0.000009 3 C 0.000879 0.000617 0.006549 0.000003 0.000135 -0.000116 4 C -0.000403 0.003930 0.000096 0.000050 -0.003307 0.005312 5 C -0.042286 -0.029278 0.004259 0.003883 -0.033872 -0.035064 6 C 0.000044 -0.000145 0.000000 0.006119 0.001556 0.000292 7 C 0.372462 0.364178 -0.051157 -0.000125 -0.009549 -0.000768 8 C -0.033912 -0.033707 0.369657 0.000001 0.000151 -0.000025 9 C 0.000309 -0.000122 0.000002 0.371015 -0.035260 -0.032689 10 C -0.007780 -0.000508 -0.000106 -0.047782 0.369772 0.366387 11 C 0.005746 -0.013597 -0.000041 0.000166 0.006366 -0.009403 12 Cl 0.000152 0.006543 0.000061 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 -0.010178 -0.000166 -0.000153 14 H -0.000163 -0.000144 -0.010687 0.000000 0.000000 0.000000 15 H -0.000030 0.000119 -0.000144 0.000000 0.000000 0.000005 16 H 0.000059 -0.000030 -0.000163 0.000000 -0.000014 -0.000001 17 H -0.000014 0.000000 0.000000 -0.000166 0.000210 -0.000047 18 H -0.000001 0.000005 0.000000 -0.000153 -0.000047 0.000042 19 H 0.636203 -0.041544 -0.001253 -0.000006 0.007771 -0.000557 20 H -0.041544 0.621375 -0.001278 0.000004 -0.000261 0.001926 21 H -0.001253 -0.001278 0.642882 0.000000 -0.000016 0.000004 22 H -0.000006 0.000004 0.000000 0.635653 0.001523 -0.004324 23 H 0.007771 -0.000261 -0.000016 0.001523 0.626788 -0.042121 24 H -0.000557 0.001926 0.000004 -0.004324 -0.042121 0.639002 25 H -0.000072 0.000393 0.000004 -0.000201 0.000298 0.001139 25 1 C 0.007280 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C -0.008238 7 C 0.001577 8 C -0.000137 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H -0.000201 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H 0.000298 18 H 0.001139 19 H -0.000072 20 H 0.000393 21 H 0.000004 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563452 Mulliken atomic charges: 1 1 C -0.085916 2 C -0.064666 3 C -0.226349 4 C 0.052486 5 C 0.052486 6 C -0.214939 7 C -0.226350 8 C -0.064666 9 C -0.085917 10 C -0.214939 11 C -0.227968 12 Cl -0.062334 13 H 0.082723 14 H 0.078046 15 H 0.121884 16 H 0.104731 17 H 0.114310 18 H 0.108008 19 H 0.104731 20 H 0.121884 21 H 0.078046 22 H 0.082723 23 H 0.114310 24 H 0.108008 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003194 2 C 0.013381 3 C 0.000265 4 C 0.052486 5 C 0.052486 6 C 0.007379 7 C 0.000265 8 C 0.013381 9 C -0.003194 10 C 0.007379 11 C -0.078301 12 Cl -0.062334 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= 3.7651 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5756 YYY= -4.7463 ZZZ= 0.0000 XYY= -0.0182 XXY= -0.0476 XXZ= 0.0000 XZZ= 0.2499 YZZ= 1.5001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1608 YYYY= -685.1989 ZZZZ= -633.7481 XXXY= 13.9741 XXXZ= -0.0001 YYYX= -10.4319 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -353.5594 XXZZ= -328.6886 YYZZ= -212.2976 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= 1.7781 N-N= 8.087117992626D+02 E-N=-3.698873905623D+03 KE= 8.815270242093D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\06-M ar-2013\0\\# B3LYP/6-31G(d,p) Freq Opt\\[No Title]\\0,1\C,-1.263068661 7,-0.6792189439,-0.5618258433\C,-6.2731447741,-0.6806991958,-0.2435779 446\C,-5.0436905708,-1.5284207842,-0.0784601716\C,-3.7308012139,-0.769 6481623,0.0978707745\C,-3.7337645929,0.7633494183,0.0670427991\C,-2.51 11820438,-1.5135035435,-0.4518877058\C,-5.0495634438,1.5093410808,-0.1 395441381\C,-6.2757191014,0.6509212501,-0.2703568227\C,-1.2656502861,0 .6560108515,-0.5886774251\C,-2.5169877232,1.4892101692,-0.5122716559\C ,-3.4950754193,0.0230089448,1.3604391945\Cl,-4.6618977108,0.0480203544 ,2.7163001201\H,-0.3202732139,-1.2160544832,-0.6440874056\H,-7.2124195 105,-1.2206209803,-0.3459535977\H,-5.183930252,-2.2121663056,0.7720193 25\H,-4.9497692139,-2.1780287932,-0.9604522445\H,-2.7608661311,-1.9047 783035,-1.4500822049\H,-2.3174410319,-2.400950075,0.1681980182\H,-4.95 80844393,2.1233300091,-1.0469416535\H,-5.192511594,2.2261711876,0.6827 762538\H,-7.2170654229,1.1826564735,-0.3942837949\H,-0.3249307173,1.19 27455471,-0.6925288445\H,-2.768105335,1.8390692366,-1.5253702347\H,-2. 3267262802,2.4016112459,0.0716188404\H,-2.4881313162,0.0330438017,1.76 26363619\\Version=EM64L-G09RevC.01\State=1-A\HF=-887.1533742\RMSD=8.59 1e-09\RMSF=1.364e-05\Dipole=0.400116,-0.014751,-0.7719619\Quadrupole=1 .5929465,2.9435189,-4.5364653,0.0185382,1.0519267,-0.1484412\PG=C01 [X (C11H13Cl1)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 1 hours 41 minutes 37.6 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 6 20:58:11 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2630686617,-0.6792189439,-0.5618258433 C,0,-6.2731447741,-0.6806991958,-0.2435779446 C,0,-5.0436905708,-1.5284207842,-0.0784601716 C,0,-3.7308012139,-0.7696481623,0.0978707745 C,0,-3.7337645929,0.7633494183,0.0670427991 C,0,-2.5111820438,-1.5135035435,-0.4518877058 C,0,-5.0495634438,1.5093410808,-0.1395441381 C,0,-6.2757191014,0.6509212501,-0.2703568227 C,0,-1.2656502861,0.6560108515,-0.5886774251 C,0,-2.5169877232,1.4892101692,-0.5122716559 C,0,-3.4950754193,0.0230089448,1.3604391945 Cl,0,-4.6618977108,0.0480203544,2.7163001201 H,0,-0.3202732139,-1.2160544832,-0.6440874056 H,0,-7.2124195105,-1.2206209803,-0.3459535977 H,0,-5.183930252,-2.2121663056,0.772019325 H,0,-4.9497692139,-2.1780287932,-0.9604522445 H,0,-2.7608661311,-1.9047783035,-1.4500822049 H,0,-2.3174410319,-2.400950075,0.1681980182 H,0,-4.9580844393,2.1233300091,-1.0469416535 H,0,-5.192511594,2.2261711876,0.6827762538 H,0,-7.2170654229,1.1826564735,-0.3942837949 H,0,-0.3249307173,1.1927455471,-0.6925288445 H,0,-2.768105335,1.8390692366,-1.5253702347 H,0,-2.3267262802,2.4016112459,0.0716188404 H,0,-2.4881313162,0.0330438017,1.7626363619 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3355 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5025 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3319 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0882 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5266 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5307 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5266 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.5307 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.5093 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5025 calculate D2E/DX2 analytically ! ! R19 R(7,19) 1.0994 calculate D2E/DX2 analytically ! ! R20 R(7,20) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.0882 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5053 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.088 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.1008 calculate D2E/DX2 analytically ! ! R25 R(10,24) 1.0998 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.789 calculate D2E/DX2 analytically ! ! R27 R(11,25) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(6,1,9) 123.641 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 116.7778 calculate D2E/DX2 analytically ! ! A3 A(9,1,13) 119.5678 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 124.6032 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 115.8925 calculate D2E/DX2 analytically ! ! A6 A(8,2,14) 119.5043 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.8483 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 109.3468 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.3678 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 109.2215 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.2325 calculate D2E/DX2 analytically ! ! A12 A(15,3,16) 105.297 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5346 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 113.7164 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 119.4707 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 118.6971 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 115.5451 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 119.5346 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 118.6971 calculate D2E/DX2 analytically ! ! A20 A(7,5,10) 113.7164 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 119.4706 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 115.5452 calculate D2E/DX2 analytically ! ! A23 A(1,6,4) 114.6795 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.5923 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 110.0189 calculate D2E/DX2 analytically ! ! A26 A(4,6,17) 108.5225 calculate D2E/DX2 analytically ! ! A27 A(4,6,18) 109.2678 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.3309 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 115.8483 calculate D2E/DX2 analytically ! ! A30 A(5,7,19) 108.2325 calculate D2E/DX2 analytically ! ! A31 A(5,7,20) 109.2215 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.3679 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 109.3467 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.2971 calculate D2E/DX2 analytically ! ! A35 A(2,8,7) 124.6032 calculate D2E/DX2 analytically ! ! A36 A(2,8,21) 119.5043 calculate D2E/DX2 analytically ! ! A37 A(7,8,21) 115.8925 calculate D2E/DX2 analytically ! ! A38 A(1,9,10) 123.641 calculate D2E/DX2 analytically ! ! A39 A(1,9,22) 119.5678 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 116.7778 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 114.6795 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.5225 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2679 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.5923 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 110.0189 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.3309 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.6482 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3985 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6481 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3985 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.931 calculate D2E/DX2 analytically ! ! D1 D(9,1,6,4) -19.8595 calculate D2E/DX2 analytically ! ! D2 D(9,1,6,17) 101.7037 calculate D2E/DX2 analytically ! ! D3 D(9,1,6,18) -143.4965 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,4) 161.4847 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,17) -76.9521 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,18) 37.8477 calculate D2E/DX2 analytically ! ! D7 D(6,1,9,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,1,9,22) -178.6203 calculate D2E/DX2 analytically ! ! D9 D(13,1,9,10) 178.6203 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,22) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 1.3696 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 125.2745 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,16) -120.4451 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -178.6207 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) -54.7159 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 59.5645 calculate D2E/DX2 analytically ! ! D17 D(3,2,8,7) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,21) -179.9901 calculate D2E/DX2 analytically ! ! D19 D(14,2,8,7) 179.9898 calculate D2E/DX2 analytically ! ! D20 D(14,2,8,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -1.2957 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -149.6929 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 68.1911 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,5) -125.2657 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 86.3371 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,11) -55.7788 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 120.5911 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,6) -27.8061 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -169.9221 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,7) 0.0002 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) -146.8417 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,7) 146.8419 calculate D2E/DX2 analytically ! ! D33 D(6,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,1) 167.4922 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,17) 45.8909 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,18) -68.4709 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,1) 18.8095 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,17) -102.7917 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,18) 142.8464 calculate D2E/DX2 analytically ! ! D40 D(11,4,6,1) -48.8448 calculate D2E/DX2 analytically ! ! D41 D(11,4,6,17) -170.446 calculate D2E/DX2 analytically ! ! D42 D(11,4,6,18) 75.1921 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,12) 3.2887 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,25) 143.2921 calculate D2E/DX2 analytically ! ! D45 D(6,4,11,12) -138.1671 calculate D2E/DX2 analytically ! ! D46 D(6,4,11,25) 1.8363 calculate D2E/DX2 analytically ! ! D47 D(4,5,7,8) 1.2953 calculate D2E/DX2 analytically ! ! D48 D(4,5,7,19) -120.5916 calculate D2E/DX2 analytically ! ! D49 D(4,5,7,20) 125.2651 calculate D2E/DX2 analytically ! ! D50 D(10,5,7,8) 149.6927 calculate D2E/DX2 analytically ! ! D51 D(10,5,7,19) 27.8058 calculate D2E/DX2 analytically ! ! D52 D(10,5,7,20) -86.3375 calculate D2E/DX2 analytically ! ! D53 D(11,5,7,8) -68.1915 calculate D2E/DX2 analytically ! ! D54 D(11,5,7,19) 169.9216 calculate D2E/DX2 analytically ! ! D55 D(11,5,7,20) 55.7783 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,9) -18.8096 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,23) 102.7916 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,24) -142.8465 calculate D2E/DX2 analytically ! ! D59 D(7,5,10,9) -167.4923 calculate D2E/DX2 analytically ! ! D60 D(7,5,10,23) -45.8911 calculate D2E/DX2 analytically ! ! D61 D(7,5,10,24) 68.4707 calculate D2E/DX2 analytically ! ! D62 D(11,5,10,9) 48.8448 calculate D2E/DX2 analytically ! ! D63 D(11,5,10,23) 170.446 calculate D2E/DX2 analytically ! ! D64 D(11,5,10,24) -75.1922 calculate D2E/DX2 analytically ! ! D65 D(7,5,11,12) -3.2887 calculate D2E/DX2 analytically ! ! D66 D(7,5,11,25) -143.292 calculate D2E/DX2 analytically ! ! D67 D(10,5,11,12) 138.167 calculate D2E/DX2 analytically ! ! D68 D(10,5,11,25) -1.8363 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,2) -1.3692 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,21) 178.621 calculate D2E/DX2 analytically ! ! D71 D(19,7,8,2) 120.4456 calculate D2E/DX2 analytically ! ! D72 D(19,7,8,21) -59.5642 calculate D2E/DX2 analytically ! ! D73 D(20,7,8,2) -125.2739 calculate D2E/DX2 analytically ! ! D74 D(20,7,8,21) 54.7163 calculate D2E/DX2 analytically ! ! D75 D(1,9,10,5) 19.8594 calculate D2E/DX2 analytically ! ! D76 D(1,9,10,23) -101.7037 calculate D2E/DX2 analytically ! ! D77 D(1,9,10,24) 143.4965 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -161.4847 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 76.9522 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -37.8477 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 -1.263069 -0.679219 -0.561826 2 6 0 -6.273145 -0.680699 -0.243578 3 6 0 -5.043691 -1.528421 -0.078460 4 6 0 -3.730801 -0.769648 0.097871 5 6 0 -3.733765 0.763349 0.067043 6 6 0 -2.511182 -1.513504 -0.451888 7 6 0 -5.049563 1.509341 -0.139544 8 6 0 -6.275719 0.650921 -0.270357 9 6 0 -1.265650 0.656011 -0.588677 10 6 0 -2.516988 1.489210 -0.512272 11 6 0 -3.495075 0.023009 1.360439 12 17 0 -4.661898 0.048020 2.716300 13 1 0 -0.320273 -1.216054 -0.644087 14 1 0 -7.212420 -1.220621 -0.345954 15 1 0 -5.183930 -2.212166 0.772019 16 1 0 -4.949769 -2.178029 -0.960452 17 1 0 -2.760866 -1.904778 -1.450082 18 1 0 -2.317441 -2.400950 0.168198 19 1 0 -4.958084 2.123330 -1.046942 20 1 0 -5.192512 2.226171 0.682776 21 1 0 -7.217065 1.182656 -0.394284 22 1 0 -0.324931 1.192746 -0.692529 23 1 0 -2.768105 1.839069 -1.525370 24 1 0 -2.326726 2.401611 0.071619 25 1 0 -2.488131 0.033044 1.762636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020174 0.000000 3 C 3.904854 1.502482 0.000000 4 C 2.555989 2.566712 1.526600 0.000000 5 C 2.929303 2.937722 2.643726 1.533310 0.000000 6 C 1.505292 3.858668 2.559936 1.530695 2.635917 7 C 4.393821 2.510827 3.038382 2.643727 1.526600 8 C 5.194313 1.331892 2.510827 2.937723 2.566712 9 C 1.335502 5.194313 4.393820 2.929304 2.555989 10 C 2.505365 4.346196 3.959611 2.635917 1.530694 11 C 3.028214 3.284166 2.622132 1.509288 1.509288 12 Cl 4.777764 3.447902 3.231349 2.896842 2.896842 13 H 1.088036 5.990300 4.767408 3.518733 4.009448 14 H 5.977833 1.088225 2.206735 3.538647 4.025884 15 H 4.416132 2.136169 1.100223 2.155671 3.384327 16 H 3.999637 2.123023 1.099419 2.142304 3.344566 17 H 2.129411 3.910259 2.689662 2.150687 3.219799 18 H 2.146857 4.333176 2.873079 2.159555 3.468284 19 H 4.662913 3.199587 3.778964 3.344569 2.142304 20 H 5.042901 3.236633 3.833874 3.384323 2.155671 21 H 6.240571 2.094228 3.489017 4.025885 3.538647 22 H 2.097960 6.252408 5.481653 4.009448 3.518733 23 H 3.087933 4.503057 4.314143 3.219798 2.150686 24 H 3.320261 5.017390 4.780122 3.468285 2.159555 25 H 2.722356 4.342885 3.515493 2.227103 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959612 0.000000 8 C 4.346197 1.502483 0.000000 9 C 2.505365 3.904855 5.020174 0.000000 10 C 3.003326 2.559936 3.858667 1.505292 0.000000 11 C 2.571662 2.622130 3.284166 3.028215 2.571662 12 Cl 4.135378 3.231345 3.447902 4.777764 4.135377 13 H 2.219346 5.481654 6.252408 2.097960 3.487318 14 H 4.711543 3.489018 2.094228 6.240571 5.423829 15 H 3.021533 3.833878 3.236637 5.042901 4.739428 16 H 2.578166 3.778961 3.199583 4.662910 4.423566 17 H 1.100832 4.314146 4.503059 3.087933 3.529607 18 H 1.099820 4.780123 5.017391 3.320261 3.954264 19 H 4.423571 1.099419 2.123024 3.999638 2.578165 20 H 4.739426 1.100223 2.136168 4.416134 3.021536 21 H 5.423830 2.206735 1.088225 5.977833 4.711542 22 H 3.487318 4.767408 5.990299 1.088036 2.219346 23 H 3.529606 2.689663 3.910257 2.129411 1.100832 24 H 3.954264 2.873078 4.333175 2.146857 1.099820 25 H 2.701195 3.515491 4.342886 2.722356 2.701196 11 12 13 14 15 11 C 0.000000 12 Cl 1.788983 0.000000 13 H 3.953830 5.633808 0.000000 14 H 4.275165 4.182345 6.898593 0.000000 15 H 2.862600 3.026746 5.162631 2.519483 0.000000 16 H 3.513864 4.307746 4.738957 2.532553 1.748558 17 H 3.486324 4.978563 2.660914 4.637187 3.302039 18 H 2.946835 4.241080 2.460176 5.061457 2.935473 19 H 3.513862 4.307740 5.729142 4.093338 4.707032 20 H 2.862593 3.026733 6.111317 4.125371 4.439243 21 H 4.275166 4.182345 7.306296 2.403768 4.125376 22 H 3.953831 5.633808 2.409292 7.306296 6.111318 23 H 3.486324 4.978561 4.012770 5.523102 5.246591 24 H 2.946837 4.241079 4.198285 6.096305 5.471848 25 H 1.084343 2.373807 3.471624 5.323225 3.645493 16 17 18 19 20 16 H 0.000000 17 H 2.259580 0.000000 18 H 2.872751 1.749755 0.000000 19 H 4.302236 4.606077 5.377608 0.000000 20 H 4.707027 5.246592 5.471844 1.748558 0.000000 21 H 4.093334 5.523104 6.096306 2.532553 2.519484 22 H 5.729139 4.012770 4.198285 4.738957 5.162633 23 H 4.606068 3.744611 4.587923 2.259581 3.302046 24 H 5.377604 4.587924 4.803541 2.872745 2.935476 25 H 4.285291 3.761795 2.914738 4.285288 3.645487 21 22 23 24 25 21 H 0.000000 22 H 6.898592 0.000000 23 H 4.637185 2.660914 0.000000 24 H 5.061456 2.460175 1.749755 0.000000 25 H 5.323226 3.471625 3.761795 2.914739 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 -2.794986 -0.039996 0.667750 2 6 0 2.012056 1.407238 0.665935 3 6 0 0.912746 0.840725 1.519184 4 6 0 -0.252522 0.203265 0.766654 5 6 0 -0.252522 0.203253 -0.766656 6 6 0 -1.591104 0.308095 1.501660 7 6 0 0.912749 0.840697 -1.519197 8 6 0 2.012056 1.407228 -0.665957 9 6 0 -2.794985 -0.040006 -0.667752 10 6 0 -1.591103 0.308071 -1.501666 11 6 0 -0.029541 -1.077549 0.000009 12 17 0 1.536629 -1.942171 0.000015 13 1 0 -3.710158 -0.280881 1.204646 14 1 0 2.854017 1.840955 1.201870 15 1 0 1.336917 0.105910 2.219625 16 1 0 0.514089 1.647245 2.151102 17 1 0 -1.706821 1.338177 1.872295 18 1 0 -1.561306 -0.323185 2.401773 19 1 0 0.514094 1.647202 -2.151134 20 1 0 1.336923 0.105866 -2.219618 21 1 0 2.854017 1.840937 -1.201898 22 1 0 -3.710157 -0.280899 -1.204645 23 1 0 -1.706819 1.338148 -1.872316 24 1 0 -1.561304 -0.323221 -2.401769 25 1 0 -0.833239 -1.805470 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011575 0.7234206 0.6812494 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 808.7117992626 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 249 RedAO= T NBF= 249 NBsUse= 249 1.00D-06 NBFU= 249 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=492628377. SCF Done: E(RB3LYP) = -887.153374234 A.U. after 1 cycles Convg = 0.3897D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=485225700. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 1.24D-14 1.28D-09 XBig12= 1.30D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.24D-14 1.28D-09 XBig12= 2.11D+01 8.42D-01. 75 vectors produced by pass 2 Test12= 1.24D-14 1.28D-09 XBig12= 1.54D-01 7.79D-02. 75 vectors produced by pass 3 Test12= 1.24D-14 1.28D-09 XBig12= 4.60D-04 2.74D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.28D-09 XBig12= 5.87D-07 8.92D-05. 44 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= 4.23D-13 6.79D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.32D-16 2.44D-09. Inverted reduced A of dimension 429 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -9.44386 -7.20778 -7.19811 Alpha occ. eigenvalues -- -7.19795 -0.90527 -0.82232 -0.80221 -0.77301 Alpha occ. eigenvalues -- -0.76750 -0.71683 -0.67302 -0.64636 -0.58756 Alpha occ. eigenvalues -- -0.56371 -0.51138 -0.50359 -0.47537 -0.47338 Alpha occ. eigenvalues -- -0.46654 -0.44259 -0.43804 -0.42936 -0.39882 Alpha occ. eigenvalues -- -0.39554 -0.38223 -0.37854 -0.37297 -0.36162 Alpha occ. eigenvalues -- -0.35708 -0.33331 -0.30263 -0.30165 -0.27428 Alpha occ. eigenvalues -- -0.25697 -0.24270 -0.23450 Alpha virt. eigenvalues -- 0.01679 0.03642 0.03793 0.08664 0.10193 Alpha virt. eigenvalues -- 0.11265 0.12247 0.12550 0.13615 0.15337 Alpha virt. eigenvalues -- 0.15904 0.16170 0.17236 0.18789 0.19252 Alpha virt. eigenvalues -- 0.19853 0.20436 0.21363 0.21827 0.23837 Alpha virt. eigenvalues -- 0.25655 0.26769 0.27140 0.27911 0.29761 Alpha virt. eigenvalues -- 0.34155 0.39839 0.41073 0.43263 0.45326 Alpha virt. eigenvalues -- 0.46036 0.49320 0.49342 0.50533 0.50571 Alpha virt. eigenvalues -- 0.51485 0.53490 0.55264 0.56839 0.57690 Alpha virt. eigenvalues -- 0.58201 0.59813 0.59979 0.61209 0.63067 Alpha virt. eigenvalues -- 0.64580 0.64729 0.66593 0.67007 0.67406 Alpha virt. eigenvalues -- 0.68868 0.70045 0.70415 0.70684 0.74758 Alpha virt. eigenvalues -- 0.78023 0.79659 0.80312 0.81156 0.83909 Alpha virt. eigenvalues -- 0.84672 0.85319 0.85549 0.86199 0.88152 Alpha virt. eigenvalues -- 0.88174 0.88848 0.90232 0.90516 0.91523 Alpha virt. eigenvalues -- 0.92076 0.93197 0.93564 0.93854 0.94129 Alpha virt. eigenvalues -- 0.96784 0.97855 0.99968 1.02304 1.07057 Alpha virt. eigenvalues -- 1.07969 1.09620 1.11015 1.11419 1.13616 Alpha virt. eigenvalues -- 1.18348 1.19837 1.23400 1.30897 1.31447 Alpha virt. eigenvalues -- 1.34161 1.37700 1.40364 1.43049 1.45350 Alpha virt. eigenvalues -- 1.49712 1.51047 1.57714 1.64705 1.64859 Alpha virt. eigenvalues -- 1.69338 1.72652 1.73176 1.75407 1.75449 Alpha virt. eigenvalues -- 1.77151 1.79613 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91754 1.97843 1.98634 1.99721 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47386 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82245 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26730 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844529 -0.000113 0.003587 -0.033528 -0.012677 0.372701 2 C -0.000113 4.807938 0.368307 -0.033681 -0.008464 0.002619 3 C 0.003587 0.368307 4.957595 0.375596 -0.031126 -0.031511 4 C -0.033528 -0.033681 0.375596 5.028152 0.343300 0.376092 5 C -0.012677 -0.008464 -0.031126 0.343300 5.028153 -0.031041 6 C 0.372701 0.002619 -0.031511 0.376092 -0.031041 4.944712 7 C 0.000491 -0.039561 -0.031270 -0.031126 0.375595 0.002357 8 C -0.000014 0.706333 -0.039561 -0.008464 -0.033681 0.000336 9 C 0.691453 -0.000014 0.000491 -0.012677 -0.033528 -0.046134 10 C -0.046134 0.000336 0.002357 -0.031041 0.376093 -0.025942 11 C -0.005429 -0.001958 -0.028570 0.176044 0.176044 -0.030966 12 Cl 0.000098 -0.001723 -0.004230 -0.044418 -0.044418 0.002103 13 H 0.371015 0.000001 -0.000125 0.003883 0.000050 -0.047782 14 H 0.000002 0.369657 -0.051157 0.004259 0.000096 -0.000106 15 H -0.000122 -0.033707 0.364178 -0.029278 0.003930 -0.000508 16 H 0.000309 -0.033912 0.372462 -0.042286 -0.000403 -0.007780 17 H -0.035260 0.000151 -0.009549 -0.033872 -0.003307 0.369773 18 H -0.032689 -0.000025 -0.000768 -0.035064 0.005312 0.366386 19 H -0.000007 -0.000331 0.000879 -0.000403 -0.042286 0.000044 20 H -0.000010 -0.000349 0.000617 0.003930 -0.029278 -0.000145 21 H 0.000000 -0.036715 0.006549 0.000096 0.004259 0.000000 22 H -0.038210 0.000000 0.000003 0.000050 0.003883 0.006119 23 H -0.004173 0.000021 0.000135 -0.003307 -0.033872 0.001556 24 H 0.002815 -0.000009 -0.000116 0.005312 -0.035064 0.000292 25 H 0.007280 -0.000137 0.001577 -0.030059 -0.030059 -0.008238 7 8 9 10 11 12 1 C 0.000491 -0.000014 0.691453 -0.046134 -0.005429 0.000098 2 C -0.039561 0.706333 -0.000014 0.000336 -0.001958 -0.001723 3 C -0.031270 -0.039561 0.000491 0.002357 -0.028570 -0.004230 4 C -0.031126 -0.008464 -0.012677 -0.031041 0.176044 -0.044418 5 C 0.375595 -0.033681 -0.033528 0.376093 0.176044 -0.044418 6 C 0.002357 0.000336 -0.046134 -0.025942 -0.030966 0.002103 7 C 4.957595 0.368307 0.003587 -0.031511 -0.028570 -0.004230 8 C 0.368307 4.807937 -0.000113 0.002619 -0.001958 -0.001723 9 C 0.003587 -0.000113 4.844528 0.372701 -0.005429 0.000098 10 C -0.031511 0.002619 0.372701 4.944712 -0.030966 0.002103 11 C -0.028570 -0.001958 -0.005429 -0.030966 5.404562 0.237614 12 Cl -0.004230 -0.001723 0.000098 0.002103 0.237614 16.953255 13 H 0.000003 0.000000 -0.038210 0.006119 0.000166 0.000004 14 H 0.006549 -0.036715 0.000000 0.000000 -0.000041 0.000061 15 H 0.000617 -0.000349 -0.000010 -0.000145 -0.013596 0.006542 16 H 0.000879 -0.000331 -0.000007 0.000044 0.005746 0.000152 17 H 0.000135 0.000021 -0.004173 0.001556 0.006366 -0.000118 18 H -0.000116 -0.000009 0.002815 0.000292 -0.009403 0.000343 19 H 0.372462 -0.033912 0.000309 -0.007780 0.005746 0.000152 20 H 0.364178 -0.033707 -0.000122 -0.000508 -0.013597 0.006543 21 H -0.051157 0.369657 0.000002 -0.000106 -0.000041 0.000061 22 H -0.000125 0.000001 0.371015 -0.047782 0.000166 0.000004 23 H -0.009549 0.000151 -0.035260 0.369772 0.006366 -0.000118 24 H -0.000768 -0.000025 -0.032689 0.366386 -0.009403 0.000343 25 H 0.001577 -0.000137 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.371015 0.000002 -0.000122 0.000309 -0.035260 -0.032689 2 C 0.000001 0.369657 -0.033707 -0.033912 0.000151 -0.000025 3 C -0.000125 -0.051157 0.364178 0.372462 -0.009549 -0.000768 4 C 0.003883 0.004259 -0.029278 -0.042286 -0.033872 -0.035064 5 C 0.000050 0.000096 0.003930 -0.000403 -0.003307 0.005312 6 C -0.047782 -0.000106 -0.000508 -0.007780 0.369773 0.366386 7 C 0.000003 0.006549 0.000617 0.000879 0.000135 -0.000116 8 C 0.000000 -0.036715 -0.000349 -0.000331 0.000021 -0.000009 9 C -0.038210 0.000000 -0.000010 -0.000007 -0.004173 0.002815 10 C 0.006119 0.000000 -0.000145 0.000044 0.001556 0.000292 11 C 0.000166 -0.000041 -0.013596 0.005746 0.006366 -0.009403 12 Cl 0.000004 0.000061 0.006542 0.000152 -0.000118 0.000343 13 H 0.635653 0.000000 0.000004 -0.000006 0.001523 -0.004324 14 H 0.000000 0.642882 -0.001278 -0.001253 -0.000016 0.000004 15 H 0.000004 -0.001278 0.621375 -0.041544 -0.000261 0.001926 16 H -0.000006 -0.001253 -0.041544 0.636203 0.007771 -0.000557 17 H 0.001523 -0.000016 -0.000261 0.007771 0.626788 -0.042121 18 H -0.004324 0.000004 0.001926 -0.000557 -0.042121 0.639003 19 H 0.000000 -0.000163 -0.000030 0.000059 -0.000014 -0.000001 20 H 0.000000 -0.000144 0.000119 -0.000030 0.000000 0.000005 21 H 0.000000 -0.010687 -0.000144 -0.000163 0.000000 0.000000 22 H -0.010178 0.000000 0.000000 0.000000 -0.000166 -0.000153 23 H -0.000166 0.000000 0.000000 -0.000014 0.000210 -0.000047 24 H -0.000153 0.000000 0.000005 -0.000001 -0.000047 0.000042 25 H -0.000201 0.000004 0.000393 -0.000072 0.000298 0.001139 19 20 21 22 23 24 1 C -0.000007 -0.000010 0.000000 -0.038210 -0.004173 0.002815 2 C -0.000331 -0.000349 -0.036715 0.000000 0.000021 -0.000009 3 C 0.000879 0.000617 0.006549 0.000003 0.000135 -0.000116 4 C -0.000403 0.003930 0.000096 0.000050 -0.003307 0.005312 5 C -0.042286 -0.029278 0.004259 0.003883 -0.033872 -0.035064 6 C 0.000044 -0.000145 0.000000 0.006119 0.001556 0.000292 7 C 0.372462 0.364178 -0.051157 -0.000125 -0.009549 -0.000768 8 C -0.033912 -0.033707 0.369657 0.000001 0.000151 -0.000025 9 C 0.000309 -0.000122 0.000002 0.371015 -0.035260 -0.032689 10 C -0.007780 -0.000508 -0.000106 -0.047782 0.369772 0.366386 11 C 0.005746 -0.013597 -0.000041 0.000166 0.006366 -0.009403 12 Cl 0.000152 0.006543 0.000061 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 -0.010178 -0.000166 -0.000153 14 H -0.000163 -0.000144 -0.010687 0.000000 0.000000 0.000000 15 H -0.000030 0.000119 -0.000144 0.000000 0.000000 0.000005 16 H 0.000059 -0.000030 -0.000163 0.000000 -0.000014 -0.000001 17 H -0.000014 0.000000 0.000000 -0.000166 0.000210 -0.000047 18 H -0.000001 0.000005 0.000000 -0.000153 -0.000047 0.000042 19 H 0.636203 -0.041544 -0.001253 -0.000006 0.007771 -0.000557 20 H -0.041544 0.621375 -0.001278 0.000004 -0.000261 0.001926 21 H -0.001253 -0.001278 0.642882 0.000000 -0.000016 0.000004 22 H -0.000006 0.000004 0.000000 0.635653 0.001523 -0.004324 23 H 0.007771 -0.000261 -0.000016 0.001523 0.626788 -0.042121 24 H -0.000557 0.001926 0.000004 -0.004324 -0.042121 0.639003 25 H -0.000072 0.000393 0.000004 -0.000201 0.000298 0.001139 25 1 C 0.007280 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C -0.008238 7 C 0.001577 8 C -0.000137 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H -0.000201 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H 0.000298 18 H 0.001139 19 H -0.000072 20 H 0.000393 21 H 0.000004 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.085917 2 C -0.064666 3 C -0.226349 4 C 0.052487 5 C 0.052487 6 C -0.214939 7 C -0.226350 8 C -0.064665 9 C -0.085916 10 C -0.214939 11 C -0.227968 12 Cl -0.062334 13 H 0.082723 14 H 0.078046 15 H 0.121884 16 H 0.104731 17 H 0.114310 18 H 0.108008 19 H 0.104731 20 H 0.121884 21 H 0.078046 22 H 0.082723 23 H 0.114310 24 H 0.108008 25 H 0.149667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003194 2 C 0.013380 3 C 0.000265 4 C 0.052487 5 C 0.052487 6 C 0.007379 7 C 0.000265 8 C 0.013381 9 C -0.003194 10 C 0.007379 11 C -0.078301 12 Cl -0.062334 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000196 2 C 0.010983 3 C 0.108755 4 C -0.012562 5 C -0.012563 6 C 0.118906 7 C 0.108754 8 C 0.010983 9 C 0.000196 10 C 0.118906 11 C 0.274225 12 Cl -0.334615 13 H -0.010185 14 H -0.011531 15 H -0.036417 16 H -0.035552 17 H -0.047329 18 H -0.049872 19 H -0.035552 20 H -0.036417 21 H -0.011532 22 H -0.010185 23 H -0.047330 24 H -0.049872 25 H -0.010390 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009989 2 C -0.000548 3 C 0.036785 4 C -0.012562 5 C -0.012563 6 C 0.021704 7 C 0.036785 8 C -0.000548 9 C -0.009989 10 C 0.021704 11 C 0.263835 12 Cl -0.334615 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): = 2041.7457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6370 Y= 1.4852 Z= 0.0000 Tot= 2.2104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= 3.7651 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5756 YYY= -4.7463 ZZZ= 0.0000 XYY= -0.0182 XXY= -0.0476 XXZ= 0.0000 XZZ= 0.2499 YZZ= 1.5001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1612 YYYY= -685.1990 ZZZZ= -633.7483 XXXY= 13.9740 XXXZ= -0.0001 YYYX= -10.4319 YYYZ= 0.0002 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -353.5594 XXZZ= -328.6887 YYZZ= -212.2977 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= 1.7781 N-N= 8.087117992626D+02 E-N=-3.698873887999D+03 KE= 8.815270206791D+02 Exact polarizability: 121.932 1.769 92.021 0.000 0.000 124.145 Approx polarizability: 160.032 -3.667 138.599 0.000 0.001 209.642 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 --- -5.4985 -0.0004 0.0018 0.0018 7.5241 10.6316 Low frequencies --- 90.2563 125.6213 158.1295 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 -- 90.2346 125.6137 158.1251 Red. masses -- 2.6011 2.6568 3.1849 Frc consts -- 0.0125 0.0247 0.0469 IR Inten -- 0.2025 0.3012 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.06 0.18 0.00 -0.01 -0.04 0.00 2 6 -0.10 0.19 0.00 -0.02 -0.03 0.00 -0.04 0.10 0.02 3 6 0.05 -0.09 0.01 -0.03 -0.02 0.00 -0.09 0.20 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 0.03 0.01 0.00 0.00 -0.12 0.04 -0.02 -0.06 0.03 7 6 0.05 -0.09 -0.01 -0.03 -0.02 0.00 0.09 -0.20 0.03 8 6 -0.10 0.19 0.00 -0.02 -0.03 0.00 0.04 -0.10 0.02 9 6 0.02 0.06 0.00 -0.06 0.18 0.00 0.01 0.04 0.00 10 6 0.03 0.01 0.00 0.00 -0.12 -0.04 0.02 0.06 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 0.01 0.10 0.00 -0.12 0.41 -0.01 -0.01 -0.07 -0.02 14 1 -0.20 0.38 0.00 -0.02 -0.04 0.00 -0.08 0.18 0.01 15 1 0.21 -0.19 -0.19 -0.03 0.00 0.02 -0.11 0.35 0.20 16 1 0.05 -0.26 0.21 -0.04 -0.01 -0.03 -0.18 0.30 -0.15 17 1 0.08 0.02 -0.01 0.07 -0.20 0.28 -0.07 -0.09 0.10 18 1 0.00 0.01 0.00 -0.04 -0.33 -0.10 -0.01 -0.12 -0.01 19 1 0.05 -0.26 -0.21 -0.04 -0.01 0.03 0.18 -0.30 -0.15 20 1 0.21 -0.19 0.19 -0.03 0.00 -0.02 0.11 -0.35 0.20 21 1 -0.20 0.38 0.00 -0.02 -0.04 0.00 0.08 -0.18 0.01 22 1 0.01 0.10 0.00 -0.12 0.41 0.01 0.01 0.07 -0.02 23 1 0.08 0.02 0.01 0.07 -0.20 -0.28 0.07 0.09 0.10 24 1 0.00 0.01 0.00 -0.04 -0.33 0.10 0.01 0.12 -0.01 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 -- 167.7382 173.7953 263.8104 Red. masses -- 3.3555 3.7426 3.3300 Frc consts -- 0.0556 0.0666 0.1365 IR Inten -- 0.0680 1.0344 2.9549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.01 0.03 0.01 0.00 -0.06 0.06 0.00 2 6 0.00 0.00 0.08 0.02 0.10 0.00 -0.05 0.00 0.00 3 6 0.00 -0.01 0.06 -0.03 0.18 -0.01 -0.08 0.06 -0.01 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 -0.02 0.22 -0.02 0.04 -0.11 0.04 -0.03 0.12 -0.07 7 6 0.00 0.01 0.06 -0.03 0.18 0.01 -0.08 0.06 0.01 8 6 0.00 0.00 0.08 0.02 0.10 0.00 -0.05 0.00 0.00 9 6 0.01 -0.11 0.01 0.03 0.01 0.00 -0.06 0.06 0.00 10 6 0.02 -0.22 -0.02 0.04 -0.11 -0.04 -0.03 0.12 0.07 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 -0.03 0.20 0.03 0.00 0.08 -0.01 -0.04 0.05 0.03 14 1 0.01 -0.01 0.08 0.04 0.05 0.01 -0.04 -0.02 0.00 15 1 -0.01 -0.05 0.03 -0.07 0.30 0.14 -0.10 0.18 0.13 16 1 0.02 -0.03 0.10 -0.11 0.27 -0.17 -0.16 0.13 -0.15 17 1 0.03 0.31 -0.25 0.00 -0.18 0.23 0.06 0.22 -0.32 18 1 -0.09 0.41 0.11 0.06 -0.27 -0.08 -0.10 0.34 0.08 19 1 -0.02 0.03 0.10 -0.11 0.27 0.17 -0.16 0.13 0.15 20 1 0.01 0.05 0.03 -0.07 0.30 -0.14 -0.10 0.18 -0.13 21 1 -0.01 0.01 0.08 0.04 0.05 -0.01 -0.04 -0.02 0.00 22 1 0.03 -0.20 0.03 0.00 0.08 0.01 -0.04 0.05 -0.03 23 1 -0.03 -0.31 -0.25 0.00 -0.18 -0.23 0.06 0.22 0.32 24 1 0.09 -0.41 0.11 0.06 -0.27 0.08 -0.10 0.34 -0.08 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 -- 318.5730 373.2898 395.8082 Red. masses -- 3.5866 2.1230 2.3915 Frc consts -- 0.2145 0.1743 0.2207 IR Inten -- 0.0949 0.0259 0.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.01 -0.02 0.00 -0.08 0.21 0.02 2 6 -0.06 0.01 0.11 -0.10 0.20 0.01 -0.04 0.01 -0.02 3 6 -0.14 0.01 -0.04 0.02 -0.02 0.01 -0.03 -0.01 -0.03 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 0.10 0.03 -0.02 0.01 0.00 -0.01 -0.04 -0.02 0.05 7 6 0.14 -0.01 -0.04 -0.02 0.02 0.01 0.03 0.01 -0.03 8 6 0.06 -0.01 0.11 0.10 -0.20 0.01 0.04 -0.01 -0.02 9 6 -0.03 0.00 0.15 -0.01 0.02 0.00 0.08 -0.21 0.02 10 6 -0.10 -0.03 -0.02 -0.01 0.00 -0.01 0.04 0.02 0.05 11 6 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.04 12 17 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.22 0.02 -0.03 0.00 -0.13 0.36 -0.01 14 1 -0.12 0.03 0.19 -0.16 0.33 0.00 -0.06 0.02 0.01 15 1 -0.24 0.05 0.06 0.23 -0.17 -0.27 0.00 -0.01 -0.04 16 1 -0.26 0.02 -0.13 0.02 -0.26 0.30 -0.03 -0.03 -0.01 17 1 0.15 0.06 -0.07 0.00 0.01 -0.03 0.09 -0.13 0.37 18 1 0.24 0.10 0.02 0.02 0.02 0.00 -0.09 -0.30 -0.13 19 1 0.26 -0.02 -0.13 -0.02 0.26 0.30 0.03 0.03 -0.01 20 1 0.24 -0.05 0.06 -0.23 0.17 -0.27 0.00 0.01 -0.04 21 1 0.12 -0.03 0.19 0.16 -0.33 0.00 0.06 -0.02 0.01 22 1 -0.07 -0.01 0.22 -0.02 0.03 0.00 0.13 -0.36 -0.01 23 1 -0.15 -0.06 -0.07 0.00 -0.01 -0.03 -0.09 0.13 0.37 24 1 -0.24 -0.10 0.02 -0.02 -0.02 0.00 0.09 0.30 -0.13 25 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.11 10 11 12 A A A Frequencies -- 413.8256 442.8495 451.9959 Red. masses -- 3.8264 5.4004 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5874 0.2120 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.03 0.00 -0.16 -0.02 0.00 0.09 0.09 -0.07 2 6 0.08 0.02 0.00 0.23 0.13 -0.01 0.09 0.02 0.11 3 6 0.09 -0.02 0.02 0.10 0.04 -0.15 0.08 0.05 0.06 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 -0.13 -0.01 -0.03 -0.05 -0.05 -0.08 0.16 -0.03 -0.10 7 6 0.09 -0.02 -0.02 0.10 0.04 0.15 -0.08 -0.05 0.06 8 6 0.08 0.02 0.00 0.23 0.13 0.01 -0.09 -0.02 0.11 9 6 -0.18 -0.03 0.00 -0.16 -0.02 0.00 -0.09 -0.09 -0.07 10 6 -0.13 -0.01 0.03 -0.05 -0.05 0.08 -0.16 0.03 -0.10 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 -0.16 -0.04 0.04 -0.15 0.10 0.07 0.15 0.16 0.06 14 1 0.11 -0.03 0.01 0.13 0.17 0.12 0.15 0.03 0.02 15 1 0.12 -0.23 -0.22 0.10 0.19 0.01 -0.01 -0.05 0.03 16 1 0.24 -0.13 0.26 -0.02 0.09 -0.30 0.06 0.01 0.10 17 1 -0.20 -0.06 0.08 0.00 0.00 -0.20 0.15 -0.13 0.17 18 1 -0.09 -0.10 -0.09 -0.11 0.05 -0.01 0.15 -0.25 -0.25 19 1 0.24 -0.13 -0.26 -0.02 0.09 0.30 -0.06 -0.01 0.10 20 1 0.12 -0.23 0.22 0.10 0.19 -0.01 0.01 0.05 0.03 21 1 0.11 -0.03 -0.01 0.13 0.17 -0.12 -0.15 -0.03 0.02 22 1 -0.16 -0.04 -0.04 -0.15 0.10 -0.07 -0.15 -0.16 0.06 23 1 -0.20 -0.06 -0.08 0.00 0.00 0.20 -0.15 0.13 0.17 24 1 -0.09 -0.10 0.09 -0.11 0.05 0.01 -0.15 0.25 -0.25 25 1 0.09 0.12 0.00 -0.09 -0.17 0.00 0.00 0.00 0.38 13 14 15 A A A Frequencies -- 532.9668 548.7981 643.5210 Red. masses -- 3.1774 4.7101 2.7235 Frc consts -- 0.5318 0.8358 0.6645 IR Inten -- 0.1056 3.3575 1.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.05 -0.12 -0.03 -0.01 -0.03 0.01 0.01 2 6 0.02 0.05 -0.01 -0.08 -0.04 0.01 0.02 -0.02 0.01 3 6 0.06 0.03 0.06 0.03 0.01 0.20 0.08 0.00 0.15 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 -0.02 -0.02 0.05 -0.07 -0.22 -0.08 0.02 0.14 7 6 -0.06 -0.03 0.06 0.03 0.01 -0.20 0.08 0.00 -0.15 8 6 -0.02 -0.05 -0.01 -0.08 -0.04 -0.01 0.02 -0.02 -0.01 9 6 -0.04 -0.06 -0.05 -0.12 -0.03 0.01 -0.03 0.01 -0.01 10 6 -0.06 0.02 -0.02 0.05 -0.07 0.22 -0.08 0.02 -0.14 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 0.06 0.11 0.00 -0.11 0.29 0.14 -0.01 -0.23 -0.07 14 1 0.03 0.11 -0.07 -0.02 0.00 -0.13 -0.09 0.32 -0.07 15 1 0.12 0.25 0.25 0.06 0.08 0.25 0.07 0.17 0.33 16 1 -0.11 0.11 -0.14 -0.02 0.05 0.11 0.05 0.15 -0.05 17 1 0.18 0.06 -0.18 0.03 -0.05 -0.28 -0.03 0.04 0.10 18 1 -0.15 0.11 0.08 0.07 0.02 -0.15 -0.21 0.03 0.15 19 1 0.11 -0.11 -0.14 -0.02 0.05 -0.11 0.05 0.15 0.05 20 1 -0.12 -0.25 0.25 0.06 0.08 -0.25 0.07 0.17 -0.33 21 1 -0.03 -0.11 -0.07 -0.02 0.00 0.13 -0.09 0.32 0.07 22 1 -0.06 -0.11 0.00 -0.11 0.29 -0.14 -0.01 -0.23 0.07 23 1 -0.18 -0.06 -0.18 0.03 -0.05 0.28 -0.03 0.04 -0.10 24 1 0.15 -0.11 0.08 0.07 0.02 0.15 -0.21 0.03 -0.15 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 -- 671.5456 674.8329 689.4778 Red. masses -- 1.3211 4.6870 1.2330 Frc consts -- 0.3510 1.2576 0.3454 IR Inten -- 6.8120 2.6477 53.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.13 0.04 -0.06 0.03 -0.05 0.00 2 6 -0.01 0.05 0.00 -0.19 -0.08 -0.08 0.02 -0.03 0.00 3 6 0.00 0.04 0.03 -0.12 -0.10 -0.05 0.00 -0.02 -0.02 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 -0.02 -0.02 0.06 0.12 -0.03 -0.03 0.00 -0.02 0.03 7 6 0.00 0.04 -0.03 0.12 0.10 -0.05 0.00 -0.02 0.02 8 6 -0.01 0.05 0.00 0.19 0.08 -0.08 0.02 -0.03 0.00 9 6 0.02 -0.02 0.00 -0.13 -0.04 -0.06 0.03 -0.05 0.00 10 6 -0.02 -0.02 -0.06 -0.12 0.03 -0.03 0.00 -0.02 -0.03 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 -0.07 0.24 -0.04 0.21 0.08 0.09 -0.13 0.51 -0.02 14 1 0.26 -0.46 -0.02 -0.30 -0.11 0.14 -0.15 0.28 0.02 15 1 0.16 -0.01 -0.11 -0.02 0.00 -0.01 -0.08 -0.01 0.04 16 1 -0.01 -0.09 0.19 -0.11 -0.05 -0.10 0.04 0.05 -0.08 17 1 -0.04 0.04 -0.12 0.19 0.00 -0.09 -0.11 0.04 -0.17 18 1 -0.06 0.13 0.16 -0.02 0.00 -0.01 0.03 0.15 0.15 19 1 -0.01 -0.09 -0.19 0.11 0.05 -0.10 0.04 0.05 0.08 20 1 0.16 -0.01 0.11 0.02 0.00 -0.01 -0.08 -0.01 -0.04 21 1 0.26 -0.46 0.02 0.30 0.11 0.14 -0.15 0.28 -0.02 22 1 -0.07 0.24 0.04 -0.21 -0.08 0.09 -0.13 0.51 0.02 23 1 -0.04 0.04 0.12 -0.19 0.00 -0.09 -0.11 0.04 0.17 24 1 -0.06 0.13 -0.16 0.02 0.00 -0.01 0.03 0.15 -0.15 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 -- 770.8579 818.5851 872.5127 Red. masses -- 4.1489 3.1107 4.3709 Frc consts -- 1.4525 1.2281 1.9605 IR Inten -- 25.1310 0.0392 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.18 -0.02 -0.09 -0.05 0.01 0.09 2 6 -0.02 -0.02 -0.01 -0.04 -0.03 -0.02 -0.10 -0.09 -0.15 3 6 -0.04 -0.03 -0.13 -0.03 0.02 0.03 -0.04 0.06 0.24 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 -0.02 -0.03 0.06 0.02 0.11 0.09 0.01 -0.05 -0.17 7 6 -0.04 -0.03 0.13 0.03 -0.02 0.03 0.04 -0.06 0.24 8 6 -0.02 -0.02 0.01 0.04 0.03 -0.02 0.10 0.09 -0.15 9 6 -0.03 0.05 -0.01 -0.18 0.02 -0.09 0.05 -0.01 0.09 10 6 -0.02 -0.03 -0.06 -0.02 -0.11 0.09 -0.01 0.05 -0.17 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 0.04 -0.31 -0.04 0.26 -0.08 0.03 -0.02 0.09 0.17 14 1 -0.10 0.03 0.07 -0.06 -0.06 0.01 -0.04 -0.14 -0.19 15 1 -0.01 -0.05 -0.16 0.00 -0.02 -0.03 0.09 -0.06 0.03 16 1 0.02 -0.06 -0.06 0.10 0.04 0.10 0.16 0.05 0.39 17 1 0.16 0.06 -0.13 -0.17 -0.01 0.36 -0.01 -0.06 -0.15 18 1 -0.19 0.13 0.18 -0.03 -0.15 -0.08 0.11 -0.01 -0.14 19 1 0.02 -0.06 0.06 -0.10 -0.04 0.10 -0.16 -0.05 0.39 20 1 -0.01 -0.05 0.16 0.00 0.02 -0.03 -0.09 0.06 0.03 21 1 -0.10 0.03 -0.07 0.06 0.06 0.01 0.04 0.14 -0.19 22 1 0.04 -0.31 0.04 -0.26 0.08 0.03 0.02 -0.09 0.17 23 1 0.16 0.06 0.13 0.17 0.01 0.36 0.01 0.06 -0.15 24 1 -0.19 0.13 -0.18 0.03 0.15 -0.08 -0.11 0.01 -0.14 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 -- 901.5424 930.0977 944.9654 Red. masses -- 3.4252 3.4517 1.7736 Frc consts -- 1.6403 1.7593 0.9331 IR Inten -- 2.1593 7.2809 0.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.04 0.11 0.05 -0.05 0.00 -0.03 0.03 2 6 0.15 0.03 0.05 -0.03 0.02 -0.02 0.00 0.04 -0.03 3 6 -0.10 0.02 0.13 0.04 -0.05 -0.07 0.05 -0.11 0.05 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 -0.08 -0.04 -0.09 -0.07 -0.07 -0.14 -0.02 0.07 -0.06 7 6 -0.10 0.02 -0.13 0.04 -0.05 0.07 -0.05 0.11 0.05 8 6 0.15 0.03 -0.05 -0.03 0.02 0.02 0.00 -0.04 -0.03 9 6 0.13 0.05 0.04 0.11 0.05 0.05 0.00 0.03 0.03 10 6 -0.08 -0.04 0.09 -0.07 -0.07 0.14 0.02 -0.07 -0.06 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 0.12 -0.04 -0.12 0.15 -0.04 -0.05 0.04 -0.11 0.07 14 1 0.04 0.22 0.09 0.00 -0.14 0.04 -0.06 0.24 -0.10 15 1 -0.23 -0.21 -0.02 0.13 0.14 0.07 -0.06 0.12 0.34 16 1 -0.07 -0.10 0.30 -0.03 0.03 -0.22 -0.12 0.07 -0.28 17 1 -0.09 -0.03 -0.13 -0.11 -0.05 -0.18 -0.05 -0.04 0.21 18 1 -0.22 -0.02 -0.07 -0.38 -0.04 -0.11 0.07 -0.16 -0.22 19 1 -0.07 -0.10 -0.30 -0.03 0.03 0.22 0.12 -0.07 -0.28 20 1 -0.23 -0.21 0.02 0.13 0.14 -0.07 0.06 -0.12 0.34 21 1 0.04 0.22 -0.09 0.00 -0.14 -0.04 0.06 -0.24 -0.10 22 1 0.12 -0.04 0.12 0.15 -0.04 0.05 -0.04 0.11 0.07 23 1 -0.09 -0.03 0.13 -0.11 -0.05 0.18 0.05 0.04 0.21 24 1 -0.22 -0.02 0.07 -0.38 -0.04 0.11 -0.07 0.16 -0.22 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 -- 952.3213 958.4544 974.0278 Red. masses -- 2.3024 2.0467 2.2081 Frc consts -- 1.2303 1.1078 1.2342 IR Inten -- 2.3995 2.0065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.03 0.02 0.03 -0.01 0.08 0.00 0.05 2 6 -0.06 -0.02 -0.02 -0.04 -0.10 -0.03 0.10 0.05 0.02 3 6 0.06 0.00 -0.04 0.04 0.15 -0.04 -0.05 0.03 -0.04 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 -0.11 0.10 -0.03 0.00 -0.06 -0.02 -0.05 -0.03 -0.08 7 6 0.06 0.00 0.04 0.04 0.15 0.04 0.05 -0.03 -0.04 8 6 -0.06 -0.02 0.02 -0.04 -0.10 0.03 -0.10 -0.05 0.02 9 6 0.08 -0.04 0.03 0.02 0.03 0.01 -0.08 0.00 0.05 10 6 -0.11 0.10 0.03 0.00 -0.06 0.02 0.05 0.03 -0.08 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 -0.03 0.24 -0.09 0.05 -0.10 -0.02 0.16 0.21 0.27 14 1 -0.01 -0.06 -0.07 -0.16 0.22 -0.12 0.24 -0.10 -0.10 15 1 0.14 0.10 0.02 0.20 -0.04 -0.32 -0.06 -0.09 -0.16 16 1 0.09 0.06 -0.09 0.30 0.05 0.26 -0.07 -0.10 0.10 17 1 -0.28 -0.04 0.30 0.03 0.00 -0.16 -0.10 -0.04 -0.07 18 1 -0.15 -0.20 -0.24 -0.09 0.06 0.06 -0.15 -0.05 -0.09 19 1 0.09 0.06 0.09 0.30 0.05 -0.26 0.07 0.10 0.10 20 1 0.14 0.10 -0.02 0.20 -0.04 0.32 0.06 0.09 -0.16 21 1 -0.01 -0.06 0.07 -0.16 0.22 0.12 -0.24 0.10 -0.10 22 1 -0.03 0.24 0.09 0.05 -0.10 0.02 -0.16 -0.21 0.27 23 1 -0.28 -0.04 -0.30 0.03 0.00 0.16 0.10 0.04 -0.07 24 1 -0.15 -0.20 0.24 -0.09 0.06 -0.06 0.15 0.05 -0.09 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 -- 997.7495 1006.1846 1012.0551 Red. masses -- 1.1971 1.3452 2.0736 Frc consts -- 0.7021 0.8024 1.2514 IR Inten -- 0.7780 0.0458 6.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.00 0.05 -0.01 0.02 0.01 -0.06 2 6 0.00 -0.03 0.00 0.07 -0.07 -0.01 0.04 0.06 -0.07 3 6 0.02 -0.02 0.00 -0.03 0.01 0.01 -0.07 -0.05 0.09 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 -0.01 -0.03 0.01 0.00 -0.03 0.01 0.04 -0.02 0.10 7 6 -0.02 0.02 0.00 0.03 -0.01 0.01 0.07 0.05 0.09 8 6 0.00 0.03 0.00 -0.07 0.07 -0.01 -0.04 -0.06 -0.07 9 6 -0.03 0.06 0.00 0.00 -0.05 -0.01 -0.02 -0.01 -0.06 10 6 0.01 0.03 0.01 0.00 0.03 0.01 -0.04 0.02 0.10 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.58 0.03 0.09 -0.26 0.01 -0.07 0.12 -0.16 14 1 -0.17 0.27 0.03 -0.22 0.56 -0.06 0.26 -0.04 -0.33 15 1 -0.02 0.01 0.05 -0.09 -0.09 -0.06 -0.26 -0.12 0.13 16 1 0.04 0.04 -0.06 0.03 -0.02 0.08 -0.22 -0.08 0.03 17 1 -0.12 -0.01 -0.07 0.05 0.01 -0.07 0.08 0.04 -0.08 18 1 -0.01 0.04 0.06 -0.03 0.04 0.05 0.11 0.11 0.19 19 1 -0.04 -0.04 -0.06 -0.03 0.02 0.08 0.22 0.08 0.03 20 1 0.02 -0.01 0.05 0.09 0.09 -0.06 0.26 0.12 0.13 21 1 0.17 -0.27 0.03 0.22 -0.56 -0.06 -0.26 0.04 -0.33 22 1 0.12 -0.58 0.03 -0.09 0.26 0.01 0.07 -0.12 -0.16 23 1 0.12 0.01 -0.07 -0.05 -0.01 -0.07 -0.08 -0.04 -0.08 24 1 0.01 -0.04 0.06 0.03 -0.04 0.05 -0.11 -0.11 0.19 25 1 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1039.9920 1042.8304 1057.8967 Red. masses -- 2.4290 1.8824 1.5684 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7177 4.6018 0.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 -0.06 -0.09 -0.02 -0.02 0.04 -0.02 2 6 -0.05 0.03 -0.01 0.03 -0.04 0.00 -0.04 0.01 0.02 3 6 0.09 -0.05 0.01 -0.03 0.06 0.00 0.06 -0.01 -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 -0.04 -0.11 0.02 0.06 0.09 0.00 0.05 -0.06 0.01 7 6 0.09 -0.05 -0.01 0.03 -0.06 0.00 -0.06 0.01 -0.01 8 6 -0.05 0.03 0.01 -0.03 0.04 0.00 0.04 -0.01 0.02 9 6 0.03 0.07 0.01 0.06 0.09 -0.02 0.02 -0.04 -0.02 10 6 -0.04 -0.11 -0.02 -0.06 -0.09 0.00 -0.05 0.06 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 0.01 -0.20 -0.16 -0.23 0.15 -0.20 -0.04 -0.02 -0.07 14 1 0.11 -0.13 -0.13 -0.02 0.06 0.00 -0.05 -0.08 0.11 15 1 -0.07 0.05 0.21 0.06 -0.04 -0.15 0.06 0.07 0.06 16 1 0.05 0.12 -0.22 -0.02 -0.07 0.16 0.13 0.10 -0.09 17 1 -0.14 0.01 -0.32 0.24 0.02 0.23 0.02 0.01 -0.18 18 1 0.03 0.18 0.22 0.27 -0.12 -0.15 0.19 0.11 0.12 19 1 0.05 0.12 0.22 0.02 0.07 0.16 -0.13 -0.10 -0.09 20 1 -0.07 0.05 -0.21 -0.06 0.04 -0.15 -0.06 -0.07 0.06 21 1 0.11 -0.13 0.13 0.02 -0.06 0.00 0.05 0.08 0.11 22 1 0.01 -0.20 0.16 0.23 -0.15 -0.20 0.04 0.02 -0.07 23 1 -0.14 0.01 0.32 -0.24 -0.02 0.23 -0.02 -0.01 -0.18 24 1 0.03 0.18 -0.22 -0.27 0.12 -0.15 -0.19 -0.11 0.12 25 1 0.03 -0.10 0.00 0.00 0.00 -0.36 0.00 0.00 -0.77 34 35 36 A A A Frequencies -- 1124.8988 1170.6840 1206.7527 Red. masses -- 2.4397 3.7511 1.1339 Frc consts -- 1.8189 3.0289 0.9728 IR Inten -- 0.9772 3.5154 1.8851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.08 0.00 0.00 -0.01 0.02 0.01 2 6 0.01 -0.03 0.02 0.05 0.07 0.00 0.00 0.00 0.02 3 6 -0.07 0.01 -0.03 -0.07 -0.07 -0.08 -0.02 -0.01 0.01 4 6 0.22 0.03 -0.03 -0.07 0.10 0.23 0.00 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 -0.06 -0.01 0.05 0.11 -0.01 -0.08 0.02 -0.01 0.00 7 6 -0.07 0.01 0.03 0.07 0.07 -0.08 -0.02 -0.01 -0.01 8 6 0.01 -0.03 -0.02 -0.05 -0.07 0.00 0.00 0.00 -0.02 9 6 0.00 0.02 0.01 0.08 0.00 0.00 -0.01 0.02 -0.01 10 6 -0.06 -0.01 -0.05 -0.11 0.01 -0.08 0.02 -0.01 0.00 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 -0.09 -0.05 -0.20 -0.08 -0.03 -0.03 0.16 -0.01 0.28 14 1 -0.08 0.05 0.10 0.08 0.06 -0.02 -0.22 -0.12 0.47 15 1 -0.07 -0.09 -0.13 -0.36 -0.15 0.02 0.12 0.07 0.02 16 1 -0.30 -0.19 0.08 0.16 0.07 -0.11 0.13 0.07 0.00 17 1 -0.31 -0.01 -0.03 0.08 -0.03 -0.01 -0.23 -0.02 -0.03 18 1 -0.14 0.03 0.08 0.31 0.03 -0.06 0.01 0.03 0.04 19 1 -0.30 -0.19 -0.08 -0.16 -0.07 -0.11 0.13 0.07 0.00 20 1 -0.07 -0.09 0.13 0.36 0.15 0.02 0.12 0.07 -0.02 21 1 -0.08 0.05 -0.10 -0.08 -0.06 -0.02 -0.22 -0.12 -0.47 22 1 -0.09 -0.05 0.20 0.08 0.03 -0.03 0.16 -0.01 -0.28 23 1 -0.31 -0.01 0.03 -0.08 0.03 -0.01 -0.23 -0.02 0.03 24 1 -0.14 0.03 -0.08 -0.31 -0.03 -0.06 0.01 0.03 -0.04 25 1 -0.31 0.25 0.00 0.00 0.00 0.32 0.07 -0.12 0.00 37 38 39 A A A Frequencies -- 1209.0010 1211.5046 1227.3443 Red. masses -- 1.6305 1.0522 1.1980 Frc consts -- 1.4042 0.9099 1.0633 IR Inten -- 0.8779 0.0929 2.2240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 0.00 0.02 -0.01 -0.03 0.02 2 6 0.00 -0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.02 -0.01 3 6 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 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 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 7 6 0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 8 6 0.00 0.02 -0.02 -0.01 0.01 0.01 0.03 -0.02 -0.01 9 6 0.04 -0.02 0.01 0.00 0.00 -0.02 0.01 0.03 0.02 10 6 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.00 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 -0.03 -0.02 0.01 0.23 0.06 0.45 -0.03 0.00 0.00 14 1 -0.01 0.00 -0.02 0.13 0.04 -0.26 -0.02 -0.01 0.00 15 1 -0.08 -0.06 -0.04 -0.21 -0.11 0.00 -0.37 -0.20 0.01 16 1 -0.37 -0.21 0.01 -0.02 -0.01 -0.01 0.16 0.08 -0.01 17 1 -0.46 -0.05 0.00 -0.08 -0.01 0.00 0.28 0.02 0.02 18 1 0.02 0.01 0.00 -0.29 -0.01 0.03 -0.41 -0.04 -0.02 19 1 0.37 0.21 0.01 -0.02 -0.01 0.01 -0.16 -0.08 -0.01 20 1 0.08 0.06 -0.04 -0.21 -0.11 0.00 0.37 0.20 0.01 21 1 0.01 0.00 -0.02 0.13 0.04 0.26 0.02 0.01 0.00 22 1 0.03 0.02 0.01 0.23 0.06 -0.45 0.03 0.00 0.00 23 1 0.46 0.05 0.00 -0.08 -0.01 0.00 -0.28 -0.02 0.02 24 1 -0.02 -0.01 0.00 -0.29 -0.01 -0.03 0.41 0.04 -0.02 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 -- 1230.7403 1276.9008 1279.4893 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7816 1.8062 7.4912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 2 6 -0.02 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.02 -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 -0.02 -0.01 0.02 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.02 -0.01 8 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.02 0.00 9 6 0.00 -0.03 0.01 0.01 -0.02 -0.01 0.01 0.03 0.01 10 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 0.01 -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 -0.08 0.05 -0.11 0.05 0.07 0.12 -0.02 0.00 -0.01 14 1 -0.07 -0.11 0.20 -0.08 0.03 0.10 0.02 0.02 -0.02 15 1 -0.25 -0.12 0.02 0.34 0.19 0.01 0.32 0.19 0.02 16 1 0.30 0.16 -0.01 -0.30 -0.14 0.00 -0.34 -0.18 -0.01 17 1 0.35 0.03 0.02 0.35 0.04 -0.01 0.35 0.03 0.00 18 1 -0.29 -0.04 -0.01 -0.25 -0.02 0.01 -0.27 0.00 0.00 19 1 0.30 0.16 0.01 -0.30 -0.14 0.00 0.34 0.18 -0.01 20 1 -0.25 -0.12 -0.02 0.34 0.19 -0.01 -0.32 -0.19 0.02 21 1 -0.07 -0.11 -0.20 -0.08 0.03 -0.10 -0.02 -0.02 -0.02 22 1 -0.08 0.05 0.11 0.05 0.07 -0.12 0.02 0.00 -0.01 23 1 0.35 0.03 -0.02 0.35 0.04 0.01 -0.35 -0.03 0.00 24 1 -0.29 -0.04 0.01 -0.25 -0.02 -0.01 0.27 0.00 0.00 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 -- 1310.3780 1361.3899 1371.5696 Red. masses -- 1.2005 2.0083 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6967 10.0248 2.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.04 -0.01 -0.03 -0.02 0.00 0.03 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.01 0.02 3 6 -0.01 -0.01 0.02 -0.06 -0.04 0.00 -0.07 -0.03 0.01 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 -0.04 0.01 0.00 0.14 0.01 -0.01 0.11 0.02 0.00 7 6 -0.01 -0.01 -0.02 -0.06 -0.04 0.00 0.07 0.03 0.01 8 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 -0.01 0.02 9 6 0.01 0.01 -0.02 -0.04 -0.01 0.03 0.02 0.00 0.03 10 6 -0.04 0.01 0.00 0.14 0.01 0.01 -0.11 -0.02 0.00 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 0.07 0.02 0.13 -0.15 -0.05 -0.25 -0.12 -0.04 -0.16 14 1 0.01 0.00 0.00 0.08 0.05 -0.15 0.08 0.04 -0.11 15 1 0.09 0.05 0.02 0.24 0.15 0.02 0.22 0.10 -0.03 16 1 0.13 0.07 0.01 0.03 0.02 -0.02 0.26 0.15 -0.02 17 1 -0.03 0.00 0.01 -0.21 -0.03 -0.01 -0.33 -0.03 -0.01 18 1 0.17 0.00 -0.01 -0.39 -0.02 -0.01 -0.39 -0.04 -0.03 19 1 0.13 0.07 -0.01 0.03 0.02 0.02 -0.26 -0.15 -0.02 20 1 0.09 0.05 -0.02 0.24 0.15 -0.02 -0.22 -0.10 -0.03 21 1 0.01 0.00 0.00 0.08 0.05 0.15 -0.08 -0.04 -0.11 22 1 0.07 0.02 -0.13 -0.15 -0.05 0.25 0.12 0.04 -0.16 23 1 -0.03 0.00 -0.01 -0.21 -0.03 0.01 0.33 0.03 -0.01 24 1 0.17 0.00 0.01 -0.39 -0.02 0.01 0.39 0.04 -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 -- 1373.0776 1402.1187 1419.2771 Red. masses -- 1.9593 1.9894 1.6771 Frc consts -- 2.1764 2.3043 1.9904 IR Inten -- 0.4306 0.0002 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.09 0.02 0.06 2 6 -0.03 -0.02 0.03 -0.02 -0.01 -0.02 0.08 0.04 -0.06 3 6 0.13 0.07 0.01 0.12 0.06 0.00 -0.04 -0.02 0.02 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 0.08 0.02 0.00 0.09 0.01 -0.01 -0.04 -0.01 -0.03 7 6 0.13 0.07 -0.01 -0.12 -0.06 0.00 0.04 0.02 0.02 8 6 -0.03 -0.02 -0.03 0.02 0.01 -0.02 -0.08 -0.04 -0.06 9 6 -0.02 0.00 0.01 0.00 0.00 0.02 -0.09 -0.02 0.06 10 6 0.08 0.02 0.00 -0.09 -0.01 -0.01 0.04 0.01 -0.03 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 -0.06 -0.03 -0.10 -0.10 -0.03 -0.17 -0.19 -0.05 -0.46 14 1 -0.15 -0.07 0.26 -0.12 -0.06 0.18 -0.16 -0.09 0.42 15 1 -0.27 -0.12 0.06 -0.30 -0.12 0.07 0.05 0.01 0.01 16 1 -0.30 -0.19 0.05 -0.32 -0.20 0.07 0.03 0.03 0.01 17 1 -0.25 -0.01 -0.01 -0.17 -0.02 -0.03 0.04 0.00 -0.02 18 1 -0.19 -0.05 -0.03 -0.25 -0.04 -0.03 0.06 0.00 -0.03 19 1 -0.30 -0.19 -0.05 0.32 0.20 0.07 -0.03 -0.03 0.01 20 1 -0.27 -0.12 -0.06 0.30 0.12 0.07 -0.05 -0.01 0.01 21 1 -0.15 -0.07 -0.26 0.12 0.06 0.18 0.16 0.09 0.42 22 1 -0.06 -0.03 0.10 0.10 0.03 -0.17 0.19 0.05 -0.46 23 1 -0.25 -0.01 0.01 0.17 0.02 -0.03 -0.04 0.00 -0.02 24 1 -0.19 -0.05 0.03 0.25 0.04 -0.03 -0.06 0.00 -0.03 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 -- 1430.2474 1437.7640 1480.3080 Red. masses -- 1.6331 2.2404 1.1042 Frc consts -- 1.9683 2.7287 1.4256 IR Inten -- 0.0173 0.6242 1.1790 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.06 0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.08 -0.04 0.07 -0.01 -0.01 0.01 0.00 0.00 0.01 3 6 0.03 0.01 -0.04 0.05 0.01 -0.06 -0.01 -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 -0.04 -0.01 -0.03 -0.04 -0.02 -0.05 0.00 0.01 0.04 7 6 -0.03 -0.01 -0.04 0.05 0.01 0.06 -0.01 -0.01 0.04 8 6 0.08 0.04 0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.01 9 6 -0.08 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.01 10 6 0.04 0.01 -0.03 -0.04 -0.02 0.05 0.00 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 -0.04 -0.42 0.02 0.01 0.01 0.01 0.00 0.01 14 1 0.18 0.10 -0.46 -0.02 0.00 0.01 0.02 0.01 -0.02 15 1 -0.04 -0.01 -0.02 -0.24 0.06 0.18 -0.07 0.24 0.27 16 1 -0.03 -0.03 -0.02 -0.23 -0.28 0.16 0.16 -0.17 0.30 17 1 0.05 0.00 -0.03 0.27 -0.03 0.10 -0.03 0.12 -0.31 18 1 0.08 -0.01 -0.04 0.24 0.13 0.06 0.01 -0.28 -0.18 19 1 0.03 0.03 -0.02 -0.23 -0.28 -0.16 0.16 -0.17 -0.30 20 1 0.04 0.01 -0.02 -0.24 0.06 -0.18 -0.07 0.24 -0.27 21 1 -0.18 -0.10 -0.46 -0.02 0.00 -0.01 0.02 0.01 0.02 22 1 0.18 0.04 -0.42 0.02 0.01 -0.01 0.01 0.00 -0.01 23 1 -0.05 0.00 -0.03 0.27 -0.03 -0.10 -0.03 0.12 0.31 24 1 -0.08 0.01 -0.04 0.24 0.13 -0.06 0.01 -0.28 0.18 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 -- 1480.6642 1491.1910 1500.1593 Red. masses -- 1.0829 1.0790 1.1567 Frc consts -- 1.3987 1.4137 1.5338 IR Inten -- 2.1018 4.6574 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.03 -0.01 -0.01 -0.03 4 6 0.01 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 0.00 0.01 0.03 0.00 0.01 0.05 0.01 -0.01 -0.03 7 6 0.01 0.01 -0.05 0.00 0.00 0.03 -0.01 -0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.03 0.00 -0.01 0.05 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 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 15 1 -0.10 0.27 0.32 0.06 -0.15 -0.18 -0.03 0.21 0.22 16 1 0.16 -0.21 0.35 -0.09 0.12 -0.20 0.17 -0.12 0.25 17 1 -0.01 0.09 -0.23 0.01 0.16 -0.40 -0.05 -0.14 0.35 18 1 0.03 -0.21 -0.13 0.03 -0.36 -0.24 -0.10 0.31 0.21 19 1 -0.16 0.21 0.35 0.09 -0.12 -0.20 0.17 -0.12 -0.25 20 1 0.10 -0.27 0.32 -0.06 0.15 -0.18 -0.03 0.21 -0.22 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 23 1 0.01 -0.09 -0.23 -0.01 -0.16 -0.40 -0.05 -0.14 -0.35 24 1 -0.03 0.21 -0.13 -0.03 0.36 -0.24 -0.10 0.31 -0.21 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 -- 1737.0339 1757.3436 2999.7444 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3748 11.8477 5.6306 IR Inten -- 4.1981 3.9363 10.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.48 0.01 0.00 0.07 0.00 0.00 0.00 2 6 0.01 0.00 -0.07 -0.06 -0.03 0.49 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.02 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 -0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 -0.03 -0.04 7 6 0.00 0.00 0.00 0.01 0.00 0.06 0.00 0.00 -0.02 8 6 0.01 0.00 0.07 -0.06 -0.03 -0.49 0.00 0.00 0.00 9 6 0.06 0.02 -0.48 0.01 0.00 -0.07 0.00 0.00 0.00 10 6 -0.01 0.00 0.06 0.00 0.00 0.01 0.00 -0.03 0.04 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 -0.36 -0.09 -0.16 -0.05 -0.01 -0.03 0.02 0.00 -0.01 14 1 -0.04 -0.02 0.02 0.32 0.17 -0.15 0.01 0.00 0.00 15 1 -0.03 0.00 0.02 0.17 0.02 -0.13 -0.06 0.11 -0.09 16 1 -0.02 -0.02 0.01 0.10 0.12 -0.13 0.08 -0.15 -0.11 17 1 -0.11 0.01 -0.10 -0.01 0.00 -0.02 -0.06 0.54 0.18 18 1 -0.18 -0.12 -0.13 -0.02 -0.02 -0.02 0.01 -0.20 0.25 19 1 -0.02 -0.02 -0.01 0.10 0.12 0.13 0.08 -0.15 0.11 20 1 -0.03 0.00 -0.02 0.17 0.02 0.13 -0.06 0.11 0.09 21 1 -0.04 -0.02 -0.02 0.32 0.17 0.15 0.01 0.00 0.00 22 1 -0.36 -0.09 0.16 -0.05 -0.01 0.03 0.02 0.00 0.01 23 1 -0.11 0.01 0.10 -0.01 0.00 0.02 -0.06 0.54 -0.18 24 1 -0.18 -0.12 0.13 -0.02 -0.02 0.02 0.01 -0.20 -0.25 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 -- 2999.9620 3009.6761 3009.6898 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4407 100.7985 5.9152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.01 0.00 0.04 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 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.04 0.01 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.02 15 1 -0.05 0.09 -0.08 -0.21 0.37 -0.33 -0.20 0.35 -0.31 16 1 0.07 -0.13 -0.10 0.17 -0.33 -0.24 0.14 -0.29 -0.21 17 1 -0.06 0.55 0.18 0.02 -0.19 -0.06 0.02 -0.20 -0.07 18 1 0.01 -0.21 0.26 0.00 0.07 -0.09 0.00 0.07 -0.09 19 1 -0.07 0.13 -0.10 -0.16 0.31 -0.23 0.16 -0.31 0.23 20 1 0.05 -0.10 -0.08 0.20 -0.34 -0.30 -0.21 0.37 0.33 21 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.02 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.06 -0.55 0.18 -0.02 0.17 -0.06 0.02 -0.21 0.07 24 1 -0.01 0.21 0.26 0.00 -0.06 -0.08 0.00 0.07 0.09 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3028.6717 3028.7838 3033.6562 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9896 7.3829 62.7628 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 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 0.05 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 0.05 -0.03 0.00 0.05 -0.03 0.00 0.03 -0.01 7 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.11 -0.11 -0.07 0.12 -0.12 0.15 -0.27 0.26 16 1 -0.08 0.15 0.12 -0.09 0.17 0.14 0.18 -0.36 -0.29 17 1 0.03 -0.28 -0.11 0.03 -0.26 -0.10 0.02 -0.18 -0.07 18 1 0.02 -0.33 0.47 0.02 -0.33 0.47 0.01 -0.14 0.20 19 1 0.08 -0.15 0.12 -0.09 0.17 -0.14 0.18 -0.35 0.28 20 1 0.06 -0.11 -0.11 -0.07 0.12 0.12 0.15 -0.26 -0.25 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 23 1 -0.03 0.28 -0.11 0.03 -0.26 0.10 0.02 -0.18 0.07 24 1 -0.02 0.33 0.47 0.02 -0.33 -0.47 0.01 -0.13 -0.19 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 -- 3033.7154 3153.7597 3156.6048 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5442 7.8129 6.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.03 2 6 0.00 0.00 0.00 -0.05 -0.02 -0.03 0.00 0.00 0.00 3 6 0.03 -0.05 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.05 0.02 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.03 10 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.59 0.16 -0.35 14 1 0.00 0.00 0.00 0.55 0.28 0.34 0.00 0.00 0.00 15 1 -0.16 0.28 -0.27 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 -0.18 0.35 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.02 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.12 -0.17 0.00 0.00 0.00 0.00 0.01 -0.02 19 1 0.18 -0.36 0.29 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.16 -0.28 -0.28 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.55 -0.28 0.34 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.59 -0.16 -0.35 23 1 0.02 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.12 -0.18 0.00 0.00 0.00 0.00 -0.01 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3176.2206 3178.7272 3197.0898 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6718 35.2010 2.5757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 2 6 -0.05 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 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 -0.05 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.06 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.02 -0.04 0.59 0.16 -0.35 -0.01 0.00 0.00 14 1 0.54 0.28 0.34 -0.06 -0.03 -0.04 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 19 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.54 0.28 -0.34 -0.06 -0.03 0.04 0.00 0.00 0.00 22 1 0.07 0.02 0.04 0.59 0.16 0.35 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.01 0.02 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 -- 1502.501712494.732902649.16372 X 0.99854 0.05399 0.00000 Y -0.05399 0.99854 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05765 0.03472 0.03269 Rotational constants (GHZ): 1.20116 0.72342 0.68125 Zero-point vibrational energy 555743.2 (Joules/Mol) 132.82582 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.83 180.73 227.51 241.34 250.05 (Kelvin) 379.56 458.35 537.08 569.48 595.40 637.16 650.32 766.82 789.60 925.88 966.20 970.93 992.00 1109.09 1177.76 1255.35 1297.12 1338.20 1359.59 1370.18 1379.00 1401.41 1435.54 1447.67 1456.12 1496.31 1500.40 1522.08 1618.48 1684.35 1736.25 1739.48 1743.08 1765.87 1770.76 1837.17 1840.90 1885.34 1958.73 1973.38 1975.55 2017.33 2042.02 2057.80 2068.62 2129.83 2130.34 2145.49 2158.39 2499.20 2528.42 4315.96 4316.27 4330.25 4330.27 4357.58 4357.74 4364.75 4364.83 4537.55 4541.64 4569.87 4573.47 4599.89 Zero-point correction= 0.211671 (Hartree/Particle) Thermal correction to Energy= 0.221954 Thermal correction to Enthalpy= 0.222898 Thermal correction to Gibbs Free Energy= 0.176038 Sum of electronic and zero-point Energies= -886.941703 Sum of electronic and thermal Energies= -886.931420 Sum of electronic and thermal Enthalpies= -886.930476 Sum of electronic and thermal Free Energies= -886.977336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.278 41.586 98.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.674 Vibrational 137.501 35.624 26.480 Vibration 1 0.602 1.956 3.655 Vibration 2 0.611 1.927 3.012 Vibration 3 0.621 1.894 2.572 Vibration 4 0.624 1.882 2.461 Vibration 5 0.627 1.875 2.394 Vibration 6 0.670 1.739 1.636 Vibration 7 0.705 1.638 1.317 Vibration 8 0.745 1.527 1.066 Vibration 9 0.763 1.479 0.978 Vibration 10 0.777 1.440 0.913 Vibration 11 0.802 1.377 0.818 Vibration 12 0.811 1.356 0.790 Vibration 13 0.888 1.177 0.581 Vibration 14 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.106753D-80 -80.971619 -186.444044 Total V=0 0.245622D+17 16.390267 37.739985 Vib (Bot) 0.996417D-95 -95.001559 -218.749174 Vib (Bot) 1 0.227847D+01 0.357643 0.823504 Vib (Bot) 2 0.162471D+01 0.210776 0.485330 Vib (Bot) 3 0.127925D+01 0.106955 0.246274 Vib (Bot) 4 0.120231D+01 0.080018 0.184247 Vib (Bot) 5 0.115811D+01 0.063750 0.146789 Vib (Bot) 6 0.734867D+00 -0.133791 -0.308066 Vib (Bot) 7 0.590579D+00 -0.228722 -0.526651 Vib (Bot) 8 0.486617D+00 -0.312813 -0.720278 Vib (Bot) 9 0.451687D+00 -0.345162 -0.794765 Vib (Bot) 10 0.426301D+00 -0.370283 -0.852608 Vib (Bot) 11 0.389474D+00 -0.409521 -0.942958 Vib (Bot) 12 0.378785D+00 -0.421607 -0.970787 Vib (Bot) 13 0.299243D+00 -0.523976 -1.206499 Vib (Bot) 14 0.286287D+00 -0.543199 -1.250762 Vib (V=0) 0.229260D+03 2.360328 5.434855 Vib (V=0) 1 0.283269D+01 0.452198 1.041225 Vib (V=0) 2 0.219991D+01 0.342404 0.788415 Vib (V=0) 3 0.187349D+01 0.272652 0.627804 Vib (V=0) 4 0.180214D+01 0.255787 0.588972 Vib (V=0) 5 0.176143D+01 0.245867 0.566129 Vib (V=0) 6 0.138884D+01 0.142651 0.328466 Vib (V=0) 7 0.127381D+01 0.105105 0.242013 Vib (V=0) 8 0.119771D+01 0.078351 0.180409 Vib (V=0) 9 0.117381D+01 0.069598 0.160256 Vib (V=0) 10 0.115706D+01 0.063357 0.145886 Vib (V=0) 11 0.113379D+01 0.054533 0.125566 Vib (V=0) 12 0.112728D+01 0.052031 0.119806 Vib (V=0) 13 0.108271D+01 0.034511 0.079464 Vib (V=0) 14 0.107616D+01 0.031877 0.073399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949772D+08 7.977619 18.369147 Rotational 0.112803D+07 6.052320 13.935983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012037 0.000017392 -0.000005947 2 6 -0.000010890 0.000006602 0.000012006 3 6 0.000010947 -0.000005091 0.000005641 4 6 -0.000001462 -0.000014143 -0.000026728 5 6 -0.000001828 0.000013284 -0.000027037 6 6 -0.000010957 0.000013519 0.000011776 7 6 0.000010941 0.000004984 0.000005399 8 6 -0.000010671 -0.000006073 0.000012425 9 6 0.000012055 -0.000017519 -0.000005191 10 6 -0.000010770 -0.000013157 0.000012191 11 6 -0.000014339 0.000001490 0.000077170 12 17 0.000028355 -0.000000548 -0.000027875 13 1 -0.000006496 -0.000006941 -0.000012659 14 1 0.000000685 0.000001128 0.000008092 15 1 -0.000000723 0.000003508 0.000002447 16 1 -0.000005055 0.000001057 0.000004497 17 1 -0.000001296 -0.000001212 -0.000006359 18 1 -0.000000283 -0.000001810 -0.000007520 19 1 -0.000005115 -0.000000806 0.000004415 20 1 -0.000000687 -0.000003316 0.000002500 21 1 0.000000642 -0.000000779 0.000008205 22 1 -0.000006502 0.000006379 -0.000012902 23 1 -0.000001301 0.000001007 -0.000006451 24 1 -0.000000316 0.000001480 -0.000007572 25 1 0.000013030 -0.000000435 -0.000020523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077170 RMS 0.000013633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036176 RMS 0.000004982 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00108 0.00206 0.00409 0.00571 0.01492 Eigenvalues --- 0.01497 0.01526 0.01709 0.01744 0.01842 Eigenvalues --- 0.02742 0.02775 0.03390 0.03681 0.04101 Eigenvalues --- 0.04104 0.04235 0.04406 0.04538 0.04563 Eigenvalues --- 0.04604 0.05006 0.06812 0.06880 0.07925 Eigenvalues --- 0.08097 0.08442 0.08483 0.09295 0.09448 Eigenvalues --- 0.09976 0.10350 0.11421 0.11552 0.12211 Eigenvalues --- 0.12336 0.12507 0.14211 0.15849 0.15864 Eigenvalues --- 0.17869 0.17990 0.19240 0.21050 0.22123 Eigenvalues --- 0.25239 0.25412 0.26741 0.26841 0.27276 Eigenvalues --- 0.29698 0.29959 0.30501 0.30910 0.31852 Eigenvalues --- 0.31861 0.32086 0.32127 0.33037 0.33271 Eigenvalues --- 0.33313 0.33610 0.35456 0.35485 0.35520 Eigenvalues --- 0.35530 0.36114 0.58344 0.59653 Angle between quadratic step and forces= 58.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R2 2.52373 -0.00001 0.00000 -0.00002 -0.00002 2.52371 R3 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R4 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R5 2.51691 -0.00001 0.00000 -0.00001 -0.00001 2.51690 R6 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R7 2.88486 0.00000 0.00000 -0.00001 -0.00001 2.88484 R8 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R9 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R10 2.89754 0.00000 0.00000 -0.00005 -0.00005 2.89749 R11 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R12 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R13 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R14 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R15 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R16 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R17 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R18 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R19 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R20 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R21 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R22 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R23 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 R24 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R25 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R26 3.38069 -0.00004 0.00000 -0.00026 -0.00026 3.38043 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A2 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A3 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A4 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A5 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A6 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A7 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A8 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A9 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A10 1.90628 0.00000 0.00000 0.00002 0.00002 1.90630 A11 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A12 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A13 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A14 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A15 2.08516 0.00000 0.00000 -0.00002 -0.00002 2.08513 A16 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07162 A17 2.01664 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A18 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A19 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07162 A20 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A21 2.08516 0.00000 0.00000 -0.00002 -0.00002 2.08513 A22 2.01664 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A23 2.00153 0.00001 0.00000 0.00005 0.00005 2.00159 A24 1.89529 0.00000 0.00000 -0.00007 -0.00007 1.89523 A25 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A26 1.89408 0.00000 0.00000 0.00002 0.00002 1.89409 A27 1.90708 0.00000 0.00000 0.00001 0.00001 1.90710 A28 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A29 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A30 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A31 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A32 1.89138 0.00000 0.00000 -0.00002 -0.00002 1.89136 A33 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A34 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A35 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A36 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A37 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A38 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A39 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 A40 2.03816 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A41 2.00153 0.00001 0.00000 0.00005 0.00005 2.00159 A42 1.89407 0.00000 0.00000 0.00002 0.00002 1.89409 A43 1.90708 0.00000 0.00000 0.00001 0.00001 1.90710 A44 1.89529 0.00000 0.00000 -0.00007 -0.00007 1.89523 A45 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A46 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A47 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A48 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A49 2.14061 0.00000 0.00000 0.00002 0.00002 2.14063 A50 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A51 1.90120 0.00001 0.00000 0.00021 0.00021 1.90142 D1 -0.34661 0.00000 0.00000 -0.00016 -0.00016 -0.34677 D2 1.77506 0.00000 0.00000 -0.00015 -0.00015 1.77491 D3 -2.50449 0.00000 0.00000 -0.00022 -0.00022 -2.50471 D4 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D5 -1.34307 0.00000 0.00000 -0.00004 -0.00004 -1.34310 D6 0.66057 0.00000 0.00000 -0.00011 -0.00011 0.66046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11751 0.00000 0.00000 0.00012 0.00012 -3.11739 D9 3.11751 0.00000 0.00000 -0.00012 -0.00012 3.11739 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02390 0.00000 0.00000 -0.00001 -0.00001 0.02389 D12 2.18645 0.00000 0.00000 -0.00002 -0.00002 2.18644 D13 -2.10216 0.00000 0.00000 -0.00003 -0.00003 -2.10220 D14 -3.11752 0.00000 0.00000 -0.00008 -0.00008 -3.11760 D15 -0.95497 0.00000 0.00000 -0.00009 -0.00009 -0.95506 D16 1.03960 0.00000 0.00000 -0.00010 -0.00010 1.03949 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14142 0.00000 0.00000 -0.00007 -0.00007 -3.14149 D19 3.14141 0.00000 0.00000 0.00008 0.00008 3.14149 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.02261 0.00000 0.00000 0.00001 0.00001 -0.02260 D22 -2.61263 0.00000 0.00000 -0.00002 -0.00002 -2.61265 D23 1.19016 0.00000 0.00000 0.00005 0.00005 1.19021 D24 -2.18630 0.00000 0.00000 0.00005 0.00005 -2.18625 D25 1.50687 0.00000 0.00000 0.00002 0.00002 1.50688 D26 -0.97352 0.00000 0.00000 0.00008 0.00008 -0.97344 D27 2.10471 0.00000 0.00000 0.00001 0.00001 2.10472 D28 -0.48531 0.00000 0.00000 -0.00002 -0.00002 -0.48533 D29 -2.96570 0.00000 0.00000 0.00005 0.00005 -2.96565 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.56287 0.00000 0.00000 -0.00006 -0.00006 -2.56293 D32 2.56288 0.00000 0.00000 0.00006 0.00006 2.56293 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.92329 0.00000 0.00000 0.00020 0.00020 2.92349 D35 0.80095 0.00000 0.00000 0.00024 0.00024 0.80119 D36 -1.19504 0.00000 0.00000 0.00027 0.00027 -1.19478 D37 0.32829 0.00000 0.00000 0.00015 0.00015 0.32844 D38 -1.79405 0.00000 0.00000 0.00019 0.00019 -1.79386 D39 2.49314 0.00000 0.00000 0.00022 0.00022 2.49336 D40 -0.85250 0.00000 0.00000 0.00015 0.00015 -0.85235 D41 -2.97484 0.00000 0.00000 0.00019 0.00019 -2.97466 D42 1.31235 0.00000 0.00000 0.00021 0.00021 1.31256 D43 0.05740 0.00000 0.00000 -0.00005 -0.00005 0.05735 D44 2.50092 0.00001 0.00000 0.00012 0.00012 2.50104 D45 -2.41147 0.00000 0.00000 -0.00002 -0.00002 -2.41149 D46 0.03205 0.00001 0.00000 0.00015 0.00015 0.03220 D47 0.02261 0.00000 0.00000 0.00000 0.00000 0.02260 D48 -2.10472 0.00000 0.00000 0.00000 0.00000 -2.10472 D49 2.18629 0.00000 0.00000 -0.00004 -0.00004 2.18625 D50 2.61263 0.00000 0.00000 0.00002 0.00002 2.61265 D51 0.48530 0.00000 0.00000 0.00003 0.00003 0.48533 D52 -1.50687 0.00000 0.00000 -0.00001 -0.00001 -1.50688 D53 -1.19017 0.00000 0.00000 -0.00004 -0.00004 -1.19021 D54 2.96569 0.00000 0.00000 -0.00004 -0.00004 2.96565 D55 0.97352 0.00000 0.00000 -0.00008 -0.00008 0.97344 D56 -0.32829 0.00000 0.00000 -0.00015 -0.00015 -0.32844 D57 1.79405 0.00000 0.00000 -0.00019 -0.00019 1.79386 D58 -2.49314 0.00000 0.00000 -0.00022 -0.00022 -2.49336 D59 -2.92329 0.00000 0.00000 -0.00020 -0.00020 -2.92349 D60 -0.80095 0.00000 0.00000 -0.00024 -0.00024 -0.80119 D61 1.19504 0.00000 0.00000 -0.00026 -0.00026 1.19478 D62 0.85250 0.00000 0.00000 -0.00015 -0.00015 0.85235 D63 2.97484 0.00000 0.00000 -0.00019 -0.00019 2.97466 D64 -1.31235 0.00000 0.00000 -0.00021 -0.00021 -1.31256 D65 -0.05740 0.00000 0.00000 0.00005 0.00005 -0.05735 D66 -2.50092 -0.00001 0.00000 -0.00012 -0.00012 -2.50104 D67 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D68 -0.03205 -0.00001 0.00000 -0.00015 -0.00015 -0.03220 D69 -0.02390 0.00000 0.00000 0.00001 0.00001 -0.02389 D70 3.11752 0.00000 0.00000 0.00008 0.00008 3.11760 D71 2.10217 0.00000 0.00000 0.00003 0.00003 2.10220 D72 -1.03959 0.00000 0.00000 0.00010 0.00010 -1.03949 D73 -2.18644 0.00000 0.00000 0.00001 0.00001 -2.18644 D74 0.95498 0.00000 0.00000 0.00008 0.00008 0.95506 D75 0.34661 0.00000 0.00000 0.00016 0.00016 0.34677 D76 -1.77506 0.00000 0.00000 0.00015 0.00015 -1.77491 D77 2.50449 0.00000 0.00000 0.00022 0.00022 2.50471 D78 -2.81844 0.00000 0.00000 0.00004 0.00004 -2.81840 D79 1.34307 0.00000 0.00000 0.00003 0.00003 1.34310 D80 -0.66057 0.00000 0.00000 0.00011 0.00011 -0.66046 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.976908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3355 -DE/DX = 0.0 ! ! R3 R(1,13) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3319 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5307 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R15 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1008 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5025 -DE/DX = 0.0 ! ! R19 R(7,19) 1.0994 -DE/DX = 0.0 ! ! R20 R(7,20) 1.1002 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0882 -DE/DX = 0.0 ! ! R22 R(9,10) 1.5053 -DE/DX = 0.0 ! ! R23 R(9,22) 1.088 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1008 -DE/DX = 0.0 ! ! R25 R(10,24) 1.0998 -DE/DX = 0.0 ! ! R26 R(11,12) 1.789 -DE/DX = 0.0 ! ! R27 R(11,25) 1.0843 -DE/DX = 0.0 ! ! A1 A(6,1,9) 123.641 -DE/DX = 0.0 ! ! A2 A(6,1,13) 116.7778 -DE/DX = 0.0 ! ! A3 A(9,1,13) 119.5678 -DE/DX = 0.0 ! ! A4 A(3,2,8) 124.6032 -DE/DX = 0.0 ! ! A5 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A6 A(8,2,14) 119.5043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8483 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3468 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3678 -DE/DX = 0.0 ! ! A10 A(4,3,15) 109.2215 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.2325 -DE/DX = 0.0 ! ! A12 A(15,3,16) 105.297 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5346 -DE/DX = 0.0 ! ! A14 A(3,4,6) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4707 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.6971 -DE/DX = 0.0 ! ! A17 A(6,4,11) 115.5451 -DE/DX = 0.0 ! ! A18 A(4,5,7) 119.5346 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.6971 -DE/DX = 0.0 ! ! A20 A(7,5,10) 113.7164 -DE/DX = 0.0 ! ! A21 A(7,5,11) 119.4706 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5452 -DE/DX = 0.0 ! ! A23 A(1,6,4) 114.6795 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.5923 -DE/DX = 0.0 ! ! A25 A(1,6,18) 110.0189 -DE/DX = 0.0 ! ! A26 A(4,6,17) 108.5225 -DE/DX = 0.0 ! ! A27 A(4,6,18) 109.2678 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.3309 -DE/DX = 0.0 ! ! A29 A(5,7,8) 115.8483 -DE/DX = 0.0 ! ! A30 A(5,7,19) 108.2325 -DE/DX = 0.0 ! ! A31 A(5,7,20) 109.2215 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.3679 -DE/DX = 0.0 ! ! A33 A(8,7,20) 109.3467 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.2971 -DE/DX = 0.0 ! ! A35 A(2,8,7) 124.6032 -DE/DX = 0.0 ! ! A36 A(2,8,21) 119.5043 -DE/DX = 0.0 ! ! A37 A(7,8,21) 115.8925 -DE/DX = 0.0 ! ! A38 A(1,9,10) 123.641 -DE/DX = 0.0 ! ! A39 A(1,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7778 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6795 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5225 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2679 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5923 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0189 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3309 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6482 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3985 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6481 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3985 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.931 -DE/DX = 0.0 ! ! D1 D(9,1,6,4) -19.8595 -DE/DX = 0.0 ! ! D2 D(9,1,6,17) 101.7037 -DE/DX = 0.0 ! ! D3 D(9,1,6,18) -143.4965 -DE/DX = 0.0 ! ! D4 D(13,1,6,4) 161.4847 -DE/DX = 0.0 ! ! D5 D(13,1,6,17) -76.9521 -DE/DX = 0.0 ! ! D6 D(13,1,6,18) 37.8477 -DE/DX = 0.0 ! ! D7 D(6,1,9,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,9,22) -178.6203 -DE/DX = 0.0 ! ! D9 D(13,1,9,10) 178.6203 -DE/DX = 0.0 ! ! D10 D(13,1,9,22) 0.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 1.3696 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 125.2745 -DE/DX = 0.0 ! ! D13 D(8,2,3,16) -120.4451 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6207 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7159 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5645 -DE/DX = 0.0 ! ! D17 D(3,2,8,7) -0.0002 -DE/DX = 0.0 ! ! D18 D(3,2,8,21) -179.9901 -DE/DX = 0.0 ! ! D19 D(14,2,8,7) 179.9898 -DE/DX = 0.0 ! ! D20 D(14,2,8,21) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -1.2957 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -149.6929 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 68.1911 -DE/DX = 0.0 ! ! D24 D(15,3,4,5) -125.2657 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 86.3371 -DE/DX = 0.0 ! ! D26 D(15,3,4,11) -55.7788 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 120.5911 -DE/DX = 0.0 ! ! D28 D(16,3,4,6) -27.8061 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) -169.9221 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 0.0002 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) -146.8417 -DE/DX = 0.0 ! ! D32 D(6,4,5,7) 146.8419 -DE/DX = 0.0 ! ! D33 D(6,4,5,10) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,6,1) 167.4922 -DE/DX = 0.0 ! ! D35 D(3,4,6,17) 45.8909 -DE/DX = 0.0 ! ! D36 D(3,4,6,18) -68.4709 -DE/DX = 0.0 ! ! D37 D(5,4,6,1) 18.8095 -DE/DX = 0.0 ! ! D38 D(5,4,6,17) -102.7917 -DE/DX = 0.0 ! ! D39 D(5,4,6,18) 142.8464 -DE/DX = 0.0 ! ! D40 D(11,4,6,1) -48.8448 -DE/DX = 0.0 ! ! D41 D(11,4,6,17) -170.446 -DE/DX = 0.0 ! ! D42 D(11,4,6,18) 75.1921 -DE/DX = 0.0 ! ! D43 D(3,4,11,12) 3.2887 -DE/DX = 0.0 ! ! D44 D(3,4,11,25) 143.2921 -DE/DX = 0.0 ! ! D45 D(6,4,11,12) -138.1671 -DE/DX = 0.0 ! ! D46 D(6,4,11,25) 1.8363 -DE/DX = 0.0 ! ! D47 D(4,5,7,8) 1.2953 -DE/DX = 0.0 ! ! D48 D(4,5,7,19) -120.5916 -DE/DX = 0.0 ! ! D49 D(4,5,7,20) 125.2651 -DE/DX = 0.0 ! ! D50 D(10,5,7,8) 149.6927 -DE/DX = 0.0 ! ! D51 D(10,5,7,19) 27.8058 -DE/DX = 0.0 ! ! D52 D(10,5,7,20) -86.3375 -DE/DX = 0.0 ! ! D53 D(11,5,7,8) -68.1915 -DE/DX = 0.0 ! ! D54 D(11,5,7,19) 169.9216 -DE/DX = 0.0 ! ! D55 D(11,5,7,20) 55.7783 -DE/DX = 0.0 ! ! D56 D(4,5,10,9) -18.8096 -DE/DX = 0.0 ! ! D57 D(4,5,10,23) 102.7916 -DE/DX = 0.0 ! ! D58 D(4,5,10,24) -142.8465 -DE/DX = 0.0 ! ! D59 D(7,5,10,9) -167.4923 -DE/DX = 0.0 ! ! D60 D(7,5,10,23) -45.8911 -DE/DX = 0.0 ! ! D61 D(7,5,10,24) 68.4707 -DE/DX = 0.0 ! ! D62 D(11,5,10,9) 48.8448 -DE/DX = 0.0 ! ! D63 D(11,5,10,23) 170.446 -DE/DX = 0.0 ! ! D64 D(11,5,10,24) -75.1922 -DE/DX = 0.0 ! ! D65 D(7,5,11,12) -3.2887 -DE/DX = 0.0 ! ! D66 D(7,5,11,25) -143.292 -DE/DX = 0.0 ! ! D67 D(10,5,11,12) 138.167 -DE/DX = 0.0 ! ! D68 D(10,5,11,25) -1.8363 -DE/DX = 0.0 ! ! D69 D(5,7,8,2) -1.3692 -DE/DX = 0.0 ! ! D70 D(5,7,8,21) 178.621 -DE/DX = 0.0 ! ! D71 D(19,7,8,2) 120.4456 -DE/DX = 0.0 ! ! D72 D(19,7,8,21) -59.5642 -DE/DX = 0.0 ! ! D73 D(20,7,8,2) -125.2739 -DE/DX = 0.0 ! ! D74 D(20,7,8,21) 54.7163 -DE/DX = 0.0 ! ! D75 D(1,9,10,5) 19.8594 -DE/DX = 0.0 ! ! D76 D(1,9,10,23) -101.7037 -DE/DX = 0.0 ! ! D77 D(1,9,10,24) 143.4965 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.4847 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9522 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 6 21:04:24 2013.