Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74547/Gau-21002.inp -scrdir=/home/scan-user-1/run/74547/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21003. 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 13-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4021700.cx1b/rwf --------------------------------- # RB3LYP/6-31G(d,p) Freq Opt Test --------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 1.978 -0.4966 1.4135 C 0 1.8089 -1.1653 0.2781 C 0 2.6783 -1.0223 -0.9179 C 0 3.9979 -0.3607 -0.6321 C 0 4.1916 0.4023 0.6646 C 0 3.0617 0.4911 1.6525 C 0 4.6884 0.1571 -1.87 C 0 5.938 0.9022 -1.5561 C 0 6.1082 1.5711 -0.4186 C 0 5.0643 1.6332 0.6402 C 0 4.8817 -0.9263 0.4559 Cl 0 4.2596 -2.3232 1.3707 H 0 1.2927 -0.6449 2.2554 H 0 0.9819 -1.8754 0.167 H 0 2.8711 -2.0206 -1.3703 H 0 2.1154 -0.4553 -1.6927 H 0 2.6133 1.5097 1.6439 H 0 3.4745 0.363 2.6781 H 0 4.0099 0.8321 -2.4376 H 0 4.8965 -0.6915 -2.5568 H 0 6.7119 0.8908 -2.33 H 0 7.0277 2.1312 -0.2208 H 0 4.4458 2.5425 0.4712 H 0 5.5256 1.7762 1.6413 H 0 5.9693 -1.0244 0.3511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 estimate D2E/DX2 ! ! R2 R(1,6) 1.4856 estimate D2E/DX2 ! ! R3 R(1,13) 1.0956 estimate D2E/DX2 ! ! R4 R(2,3) 1.4855 estimate D2E/DX2 ! ! R5 R(2,14) 1.0957 estimate D2E/DX2 ! ! R6 R(3,4) 1.5036 estimate D2E/DX2 ! ! R7 R(3,15) 1.1129 estimate D2E/DX2 ! ! R8 R(3,16) 1.113 estimate D2E/DX2 ! ! R9 R(4,5) 1.5169 estimate D2E/DX2 ! ! R10 R(4,7) 1.5091 estimate D2E/DX2 ! ! R11 R(4,11) 1.5115 estimate D2E/DX2 ! ! R12 R(5,6) 1.5035 estimate D2E/DX2 ! ! R13 R(5,10) 1.5091 estimate D2E/DX2 ! ! R14 R(5,11) 1.5116 estimate D2E/DX2 ! ! R15 R(6,17) 1.113 estimate D2E/DX2 ! ! R16 R(6,18) 1.113 estimate D2E/DX2 ! ! R17 R(7,8) 1.4884 estimate D2E/DX2 ! ! R18 R(7,19) 1.1127 estimate D2E/DX2 ! ! R19 R(7,20) 1.1114 estimate D2E/DX2 ! ! R20 R(8,9) 1.3305 estimate D2E/DX2 ! ! R21 R(8,21) 1.0945 estimate D2E/DX2 ! ! R22 R(9,10) 1.4882 estimate D2E/DX2 ! ! R23 R(9,22) 1.0947 estimate D2E/DX2 ! ! R24 R(10,23) 1.1126 estimate D2E/DX2 ! ! R25 R(10,24) 1.1115 estimate D2E/DX2 ! ! R26 R(11,12) 1.7819 estimate D2E/DX2 ! ! R27 R(11,25) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.4017 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.5958 estimate D2E/DX2 ! ! A3 A(6,1,13) 115.0009 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4123 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.5941 estimate D2E/DX2 ! ! A6 A(3,2,14) 114.992 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.7637 estimate D2E/DX2 ! ! A8 A(2,3,15) 110.0193 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.2721 estimate D2E/DX2 ! ! A10 A(4,3,15) 108.6597 estimate D2E/DX2 ! ! A11 A(4,3,16) 110.6124 estimate D2E/DX2 ! ! A12 A(15,3,16) 105.1669 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.7272 estimate D2E/DX2 ! ! A14 A(3,4,7) 113.368 estimate D2E/DX2 ! ! A15 A(3,4,11) 119.034 estimate D2E/DX2 ! ! A16 A(5,4,7) 118.0467 estimate D2E/DX2 ! ! A17 A(7,4,11) 116.8275 estimate D2E/DX2 ! ! A18 A(4,5,6) 119.6971 estimate D2E/DX2 ! ! A19 A(4,5,10) 118.0531 estimate D2E/DX2 ! ! A20 A(6,5,10) 113.3939 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.0596 estimate D2E/DX2 ! ! A22 A(10,5,11) 116.7864 estimate D2E/DX2 ! ! A23 A(1,6,5) 113.78 estimate D2E/DX2 ! ! A24 A(1,6,17) 108.2605 estimate D2E/DX2 ! ! A25 A(1,6,18) 110.0162 estimate D2E/DX2 ! ! A26 A(5,6,17) 110.5947 estimate D2E/DX2 ! ! A27 A(5,6,18) 108.6603 estimate D2E/DX2 ! ! A28 A(17,6,18) 105.1825 estimate D2E/DX2 ! ! A29 A(4,7,8) 112.5155 estimate D2E/DX2 ! ! A30 A(4,7,19) 110.3391 estimate D2E/DX2 ! ! A31 A(4,7,20) 109.3059 estimate D2E/DX2 ! ! A32 A(8,7,19) 108.4118 estimate D2E/DX2 ! ! A33 A(8,7,20) 110.8168 estimate D2E/DX2 ! ! A34 A(19,7,20) 105.1971 estimate D2E/DX2 ! ! A35 A(7,8,9) 122.6417 estimate D2E/DX2 ! ! A36 A(7,8,21) 116.0596 estimate D2E/DX2 ! ! A37 A(9,8,21) 121.2839 estimate D2E/DX2 ! ! A38 A(8,9,10) 122.6502 estimate D2E/DX2 ! ! A39 A(8,9,22) 121.2756 estimate D2E/DX2 ! ! A40 A(10,9,22) 116.0595 estimate D2E/DX2 ! ! A41 A(5,10,9) 112.5274 estimate D2E/DX2 ! ! A42 A(5,10,23) 110.34 estimate D2E/DX2 ! ! A43 A(5,10,24) 109.292 estimate D2E/DX2 ! ! A44 A(9,10,23) 108.4197 estimate D2E/DX2 ! ! A45 A(9,10,24) 110.7966 estimate D2E/DX2 ! ! A46 A(23,10,24) 105.2107 estimate D2E/DX2 ! ! A47 A(4,11,12) 117.3057 estimate D2E/DX2 ! ! A48 A(4,11,25) 122.9818 estimate D2E/DX2 ! ! A49 A(5,11,12) 117.307 estimate D2E/DX2 ! ! A50 A(5,11,25) 122.9832 estimate D2E/DX2 ! ! A51 A(12,11,25) 108.9692 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0314 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.5457 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 179.4825 estimate D2E/DX2 ! ! D4 D(13,1,2,14) -0.0318 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -16.6325 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 106.7456 estimate D2E/DX2 ! ! D7 D(2,1,6,18) -138.8163 estimate D2E/DX2 ! ! D8 D(13,1,6,5) 163.8292 estimate D2E/DX2 ! ! D9 D(13,1,6,17) -72.7927 estimate D2E/DX2 ! ! D10 D(13,1,6,18) 41.6454 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 16.6513 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 138.8252 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -106.7472 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -163.81 estimate D2E/DX2 ! ! D15 D(14,2,3,15) -41.6361 estimate D2E/DX2 ! ! D16 D(14,2,3,16) 72.7915 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -15.7608 estimate D2E/DX2 ! ! D18 D(2,3,4,7) -162.5387 estimate D2E/DX2 ! ! D19 D(2,3,4,11) 54.1271 estimate D2E/DX2 ! ! D20 D(15,3,4,5) -138.6824 estimate D2E/DX2 ! ! D21 D(15,3,4,7) 74.5397 estimate D2E/DX2 ! ! D22 D(15,3,4,11) -68.7945 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 106.3535 estimate D2E/DX2 ! ! D24 D(16,3,4,7) -40.4243 estimate D2E/DX2 ! ! D25 D(16,3,4,11) 176.2415 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -0.0422 estimate D2E/DX2 ! ! D27 D(3,4,5,10) -145.3136 estimate D2E/DX2 ! ! D28 D(7,4,5,6) 145.2166 estimate D2E/DX2 ! ! D29 D(7,4,5,10) -0.0548 estimate D2E/DX2 ! ! D30 D(3,4,7,8) 175.455 estimate D2E/DX2 ! ! D31 D(3,4,7,19) 54.2366 estimate D2E/DX2 ! ! D32 D(3,4,7,20) -60.9827 estimate D2E/DX2 ! ! D33 D(5,4,7,8) 28.0768 estimate D2E/DX2 ! ! D34 D(5,4,7,19) -93.1416 estimate D2E/DX2 ! ! D35 D(5,4,7,20) 151.639 estimate D2E/DX2 ! ! D36 D(11,4,7,8) -40.3534 estimate D2E/DX2 ! ! D37 D(11,4,7,19) -161.5718 estimate D2E/DX2 ! ! D38 D(11,4,7,20) 83.2089 estimate D2E/DX2 ! ! D39 D(3,4,11,12) -2.0641 estimate D2E/DX2 ! ! D40 D(3,4,11,25) 138.3922 estimate D2E/DX2 ! ! D41 D(7,4,11,12) -144.1643 estimate D2E/DX2 ! ! D42 D(7,4,11,25) -3.7081 estimate D2E/DX2 ! ! D43 D(4,5,6,1) 15.8119 estimate D2E/DX2 ! ! D44 D(4,5,6,17) -106.2855 estimate D2E/DX2 ! ! D45 D(4,5,6,18) 138.741 estimate D2E/DX2 ! ! D46 D(10,5,6,1) 162.5965 estimate D2E/DX2 ! ! D47 D(10,5,6,17) 40.499 estimate D2E/DX2 ! ! D48 D(10,5,6,18) -74.4744 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -54.0691 estimate D2E/DX2 ! ! D50 D(11,5,6,17) -176.1665 estimate D2E/DX2 ! ! D51 D(11,5,6,18) 68.86 estimate D2E/DX2 ! ! D52 D(4,5,10,9) -27.9967 estimate D2E/DX2 ! ! D53 D(4,5,10,23) 93.2407 estimate D2E/DX2 ! ! D54 D(4,5,10,24) -151.531 estimate D2E/DX2 ! ! D55 D(6,5,10,9) -175.3683 estimate D2E/DX2 ! ! D56 D(6,5,10,23) -54.1309 estimate D2E/DX2 ! ! D57 D(6,5,10,24) 61.0974 estimate D2E/DX2 ! ! D58 D(11,5,10,9) 40.4146 estimate D2E/DX2 ! ! D59 D(11,5,10,23) 161.652 estimate D2E/DX2 ! ! D60 D(11,5,10,24) -83.1197 estimate D2E/DX2 ! ! D61 D(6,5,11,12) 2.0169 estimate D2E/DX2 ! ! D62 D(6,5,11,25) -138.4436 estimate D2E/DX2 ! ! D63 D(10,5,11,12) 144.1423 estimate D2E/DX2 ! ! D64 D(10,5,11,25) 3.6817 estimate D2E/DX2 ! ! D65 D(4,7,8,9) -29.5318 estimate D2E/DX2 ! ! D66 D(4,7,8,21) 151.8559 estimate D2E/DX2 ! ! D67 D(19,7,8,9) 92.7813 estimate D2E/DX2 ! ! D68 D(19,7,8,21) -85.8311 estimate D2E/DX2 ! ! D69 D(20,7,8,9) -152.2489 estimate D2E/DX2 ! ! D70 D(20,7,8,21) 29.1388 estimate D2E/DX2 ! ! D71 D(7,8,9,10) 0.0057 estimate D2E/DX2 ! ! D72 D(7,8,9,22) -178.5416 estimate D2E/DX2 ! ! D73 D(21,8,9,10) 178.547 estimate D2E/DX2 ! ! D74 D(21,8,9,22) -0.0003 estimate D2E/DX2 ! ! D75 D(8,9,10,5) 29.4988 estimate D2E/DX2 ! ! D76 D(8,9,10,23) -92.8288 estimate D2E/DX2 ! ! D77 D(8,9,10,24) 152.1915 estimate D2E/DX2 ! ! D78 D(22,9,10,5) -151.8833 estimate D2E/DX2 ! ! D79 D(22,9,10,23) 85.7891 estimate D2E/DX2 ! ! D80 D(22,9,10,24) -29.1906 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 1.978000 -0.496600 1.413500 2 6 0 1.808900 -1.165300 0.278100 3 6 0 2.678300 -1.022300 -0.917900 4 6 0 3.997900 -0.360700 -0.632100 5 6 0 4.191600 0.402300 0.664600 6 6 0 3.061700 0.491100 1.652500 7 6 0 4.688400 0.157100 -1.870000 8 6 0 5.938000 0.902200 -1.556100 9 6 0 6.108200 1.571100 -0.418600 10 6 0 5.064300 1.633200 0.640200 11 6 0 4.881700 -0.926300 0.455900 12 17 0 4.259600 -2.323200 1.370700 13 1 0 1.292700 -0.644900 2.255400 14 1 0 0.981900 -1.875400 0.167000 15 1 0 2.871100 -2.020600 -1.370300 16 1 0 2.115400 -0.455300 -1.692700 17 1 0 2.613300 1.509700 1.643900 18 1 0 3.474500 0.363000 2.678100 19 1 0 4.009900 0.832100 -2.437600 20 1 0 4.896500 -0.691500 -2.556800 21 1 0 6.711900 0.890800 -2.330000 22 1 0 7.027700 2.131200 -0.220800 23 1 0 4.445800 2.542500 0.471200 24 1 0 5.525600 1.776200 1.641300 25 1 0 5.969300 -1.024400 0.351100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328491 0.000000 3 C 2.490423 1.485504 0.000000 4 C 2.878010 2.503511 1.503576 0.000000 5 C 2.503777 2.878196 2.612253 1.516944 0.000000 6 C 1.485624 2.490410 3.007379 2.611787 1.503498 7 C 4.307547 3.828132 2.517535 1.509074 2.594442 8 C 5.143614 4.968734 3.838834 2.492525 2.869028 9 C 4.968956 5.143662 4.328884 2.868937 2.492543 10 C 3.828745 4.308172 3.895170 2.594531 1.509078 11 C 3.087574 3.087205 2.598368 1.511539 1.511612 12 Cl 2.923012 2.922403 3.070919 2.816221 2.816301 13 H 1.095639 2.108790 3.483124 3.966930 3.468558 14 H 2.108807 1.095680 2.186907 3.468304 3.967077 15 H 3.296930 2.139399 1.112852 2.137729 3.428554 16 H 3.109512 2.117096 1.112951 2.162782 3.256217 17 H 2.117057 3.109356 3.602509 3.255102 2.162497 18 H 2.139541 3.296957 3.934998 3.428573 2.137746 19 H 4.552475 4.026044 2.742525 2.163965 3.137099 20 H 4.931421 4.218343 2.777739 2.149740 3.474291 21 H 6.192615 5.921920 4.682297 3.437283 3.944385 22 H 5.922477 6.192874 5.417360 3.944416 3.437512 23 H 4.026673 4.553933 4.214434 3.137906 2.163903 24 H 4.219358 4.931997 4.742175 3.473983 2.149674 25 H 4.163861 4.163425 3.527187 2.300782 2.300863 6 7 8 9 10 6 C 0.000000 7 C 3.894318 0.000000 8 C 4.328651 1.488357 0.000000 9 C 3.838882 2.474225 1.330527 0.000000 10 C 2.517846 2.936201 2.474156 1.488167 0.000000 11 C 2.598706 2.573117 2.916732 2.916515 2.572615 12 Cl 3.071589 4.103400 4.667589 4.667386 4.102959 13 H 2.187086 5.403046 6.204826 5.937169 4.692928 14 H 3.483188 4.692395 5.936924 6.204856 5.403719 15 H 3.934753 2.880045 4.240655 4.927967 4.711952 16 H 3.602988 2.650811 4.058785 4.655328 4.301194 17 H 1.112961 4.299193 4.654319 4.058571 2.651427 18 H 1.112955 4.711811 4.928288 4.240924 2.879915 19 H 4.212396 1.112725 2.121209 3.004221 3.350578 20 H 4.741650 1.111360 2.150814 3.340580 3.956412 21 H 5.417013 2.201015 1.094519 2.116769 3.476756 22 H 4.682770 3.476961 2.116817 1.094677 2.200969 23 H 2.742161 3.351150 3.004528 2.121069 1.112623 24 H 2.778923 3.956212 3.340257 2.150506 1.111507 25 H 3.527679 2.823107 2.711121 2.710784 2.822311 11 12 13 14 15 11 C 0.000000 12 Cl 1.781908 0.000000 13 H 4.024712 3.521630 0.000000 14 H 4.024015 3.520332 2.443797 0.000000 15 H 2.928312 3.087488 4.186836 2.439969 0.000000 16 H 3.534224 4.179840 4.037360 2.599998 1.767820 17 H 3.534272 4.180438 2.600042 4.037524 4.649181 18 H 2.929280 3.088907 2.440244 4.186778 4.736579 19 H 3.496334 4.951910 5.620405 4.825275 3.251752 20 H 3.021872 4.300389 6.012222 4.913736 2.697505 21 H 3.796409 5.480762 7.263057 6.835186 4.914165 22 H 3.796254 5.480596 6.835826 7.263259 5.986328 23 H 3.496114 4.951647 4.825446 5.622187 5.166496 24 H 3.020478 4.298960 4.914905 6.012733 5.525558 25 H 1.097033 2.376876 5.063691 5.062830 3.681640 16 17 18 19 20 16 H 0.000000 17 H 3.904104 0.000000 18 H 4.649802 1.768094 0.000000 19 H 2.408611 4.366724 5.164987 0.000000 20 H 2.921810 5.263475 5.526141 1.766812 0.000000 21 H 4.831765 5.742250 5.986685 2.704779 2.418840 22 H 5.743445 4.832214 4.914813 3.963456 4.238696 23 H 4.370358 2.408310 3.250239 3.402439 4.453164 24 H 5.265417 2.924469 2.697981 4.452651 4.910128 25 H 4.399266 4.399515 3.682911 3.881068 3.117307 21 22 23 24 25 21 H 0.000000 22 H 2.467194 0.000000 23 H 3.963590 2.704485 0.000000 24 H 4.238215 2.418625 1.767008 0.000000 25 H 3.377535 3.377143 3.880496 3.115260 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 2.036936 -0.663469 -1.128557 2 6 0 2.037153 0.665021 -1.126848 3 6 0 0.838178 1.504413 -0.872681 4 6 0 -0.298613 0.758525 -0.230731 5 6 0 -0.298819 -0.758418 -0.231822 6 6 0 0.837578 -1.502965 -0.875841 7 6 0 -1.624752 1.468347 -0.352433 8 6 0 -2.753114 0.665447 0.192871 9 6 0 -2.753224 -0.665080 0.192386 10 6 0 -1.625193 -1.467854 -0.353270 11 6 0 -0.046481 -0.000830 1.051672 12 17 0 1.618118 -0.001438 1.687523 13 1 0 2.957822 -1.221014 -1.332363 14 1 0 2.958384 1.222780 -1.328719 15 1 0 1.108156 2.368138 -0.224969 16 1 0 0.515980 1.954144 -1.838389 17 1 0 0.514773 -1.949958 -1.842628 18 1 0 1.107522 -2.368438 -0.230276 19 1 0 -1.842250 1.701457 -1.418506 20 1 0 -1.561105 2.455319 0.154477 21 1 0 -3.605255 1.233737 0.578712 22 1 0 -3.605655 -1.233457 0.577907 23 1 0 -1.842909 -1.700982 -1.419187 24 1 0 -1.561556 -2.454809 0.153995 25 1 0 -0.749809 -0.001290 1.893580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3697854 0.7230598 0.7221975 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 825.2521041324 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. DSYEVD returned Info= 31499 IAlg= 4 N= 249 NDim= 249 NE2= 6842611 trying DSYEV. 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) = -887.138340334 A.U. after 14 cycles Convg = 0.2814D-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 -10.20424 -10.20400 -10.19396 Alpha occ. eigenvalues -- -10.19395 -10.18929 -10.18927 -10.18623 -10.18533 Alpha occ. eigenvalues -- -10.17341 -10.17250 -9.43655 -7.20046 -7.19088 Alpha occ. eigenvalues -- -7.19033 -0.91458 -0.82470 -0.80270 -0.77754 Alpha occ. eigenvalues -- -0.76650 -0.71854 -0.67236 -0.64185 -0.58752 Alpha occ. eigenvalues -- -0.56498 -0.50763 -0.50742 -0.47995 -0.47675 Alpha occ. eigenvalues -- -0.46876 -0.44159 -0.44060 -0.42269 -0.39935 Alpha occ. eigenvalues -- -0.39153 -0.38613 -0.37856 -0.37331 -0.36111 Alpha occ. eigenvalues -- -0.35707 -0.33186 -0.30338 -0.29694 -0.27656 Alpha occ. eigenvalues -- -0.25605 -0.24316 -0.21730 Alpha virt. eigenvalues -- 0.01411 0.03716 0.04424 0.08325 0.10246 Alpha virt. eigenvalues -- 0.10820 0.11902 0.12249 0.13104 0.15879 Alpha virt. eigenvalues -- 0.16069 0.16360 0.17318 0.18776 0.18806 Alpha virt. eigenvalues -- 0.20532 0.20596 0.21456 0.22980 0.23824 Alpha virt. eigenvalues -- 0.25813 0.27244 0.28259 0.28529 0.31145 Alpha virt. eigenvalues -- 0.32331 0.40382 0.42425 0.43788 0.44544 Alpha virt. eigenvalues -- 0.48352 0.48575 0.48733 0.50367 0.50854 Alpha virt. eigenvalues -- 0.51807 0.52629 0.55056 0.56781 0.57501 Alpha virt. eigenvalues -- 0.58325 0.59861 0.60780 0.60908 0.62255 Alpha virt. eigenvalues -- 0.64368 0.66621 0.66863 0.68300 0.68521 Alpha virt. eigenvalues -- 0.68831 0.70348 0.70890 0.73526 0.73873 Alpha virt. eigenvalues -- 0.77961 0.79400 0.80141 0.81472 0.83329 Alpha virt. eigenvalues -- 0.83864 0.84316 0.85605 0.86437 0.86761 Alpha virt. eigenvalues -- 0.87535 0.89014 0.90272 0.90346 0.91367 Alpha virt. eigenvalues -- 0.92003 0.92358 0.94607 0.94948 0.97187 Alpha virt. eigenvalues -- 0.98234 1.00479 1.01244 1.04624 1.08673 Alpha virt. eigenvalues -- 1.10367 1.12064 1.12577 1.15083 1.16094 Alpha virt. eigenvalues -- 1.19084 1.21005 1.26748 1.32058 1.34741 Alpha virt. eigenvalues -- 1.35899 1.37639 1.39706 1.42592 1.46127 Alpha virt. eigenvalues -- 1.47906 1.53383 1.58308 1.65878 1.69605 Alpha virt. eigenvalues -- 1.70237 1.73737 1.74001 1.75929 1.78253 Alpha virt. eigenvalues -- 1.78260 1.80768 1.82383 1.83718 1.86019 Alpha virt. eigenvalues -- 1.86874 1.87973 1.89766 1.89852 1.91525 Alpha virt. eigenvalues -- 1.93256 1.94077 1.97734 1.97896 2.00217 Alpha virt. eigenvalues -- 2.02064 2.03973 2.04927 2.07786 2.09376 Alpha virt. eigenvalues -- 2.11516 2.16713 2.16876 2.18202 2.18419 Alpha virt. eigenvalues -- 2.20289 2.22751 2.23518 2.23878 2.26147 Alpha virt. eigenvalues -- 2.29779 2.32877 2.33137 2.36150 2.39481 Alpha virt. eigenvalues -- 2.40386 2.40816 2.43052 2.44605 2.45679 Alpha virt. eigenvalues -- 2.47493 2.48896 2.49566 2.51398 2.52910 Alpha virt. eigenvalues -- 2.55702 2.56963 2.57930 2.59043 2.63567 Alpha virt. eigenvalues -- 2.64685 2.65522 2.65732 2.69002 2.69961 Alpha virt. eigenvalues -- 2.72124 2.78323 2.78470 2.78659 2.79279 Alpha virt. eigenvalues -- 2.79932 2.84795 2.85543 2.90381 2.93294 Alpha virt. eigenvalues -- 2.93863 2.96528 3.01094 3.09932 3.17304 Alpha virt. eigenvalues -- 3.22079 3.23334 3.26088 3.27371 3.28168 Alpha virt. eigenvalues -- 3.30237 3.32507 3.37412 3.40618 3.42430 Alpha virt. eigenvalues -- 3.45821 3.46067 3.63271 3.64980 4.15694 Alpha virt. eigenvalues -- 4.25197 4.33392 4.36795 4.37385 4.42622 Alpha virt. eigenvalues -- 4.49199 4.52313 4.55125 4.70332 4.72079 Alpha virt. eigenvalues -- 4.91178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836309 0.713003 -0.046806 -0.009226 -0.031119 0.372686 2 C 0.713003 4.836307 0.372679 -0.031113 -0.009205 -0.046798 3 C -0.046806 0.372679 4.945948 0.384377 -0.034532 -0.028312 4 C -0.009226 -0.031113 0.384377 5.036172 0.348374 -0.034523 5 C -0.031119 -0.009205 -0.034532 0.348374 5.036160 0.384429 6 C 0.372686 -0.046798 -0.028312 -0.034523 0.384429 4.945850 7 C 0.000562 0.003888 -0.034599 0.375631 -0.033486 0.002183 8 C -0.000018 -0.000157 0.004069 -0.033015 -0.017786 0.000708 9 C -0.000157 -0.000018 0.000707 -0.017753 -0.032984 0.004066 10 C 0.003887 0.000561 0.002187 -0.033510 0.375616 -0.034598 11 C -0.008289 -0.008312 -0.032430 0.168279 0.168293 -0.032440 12 Cl -0.023930 -0.023921 -0.007598 -0.052750 -0.052743 -0.007573 13 H 0.369095 -0.035745 0.006363 0.000092 0.004359 -0.051078 14 H -0.035749 0.369071 -0.051093 0.004363 0.000093 0.006363 15 H 0.001862 -0.032977 0.361888 -0.032957 0.005210 0.000419 16 H -0.003180 -0.036182 0.372279 -0.036811 -0.002405 0.001285 17 H -0.036183 -0.003176 0.001290 -0.002418 -0.036797 0.372221 18 H -0.032997 0.001860 0.000417 0.005217 -0.033015 0.361910 19 H -0.000012 0.000077 -0.008299 -0.032241 -0.005777 0.000256 20 H -0.000014 0.000016 -0.002624 -0.036639 0.006135 -0.000119 21 H 0.000000 0.000002 -0.000169 0.004021 0.000069 0.000006 22 H 0.000002 0.000000 0.000006 0.000069 0.004021 -0.000169 23 H 0.000078 -0.000013 0.000255 -0.005757 -0.032286 -0.008299 24 H 0.000015 -0.000013 -0.000119 0.006134 -0.036624 -0.002620 25 H -0.000193 -0.000193 0.001220 -0.025686 -0.025672 0.001220 7 8 9 10 11 12 1 C 0.000562 -0.000018 -0.000157 0.003887 -0.008289 -0.023930 2 C 0.003888 -0.000157 -0.000018 0.000561 -0.008312 -0.023921 3 C -0.034599 0.004069 0.000707 0.002187 -0.032430 -0.007598 4 C 0.375631 -0.033015 -0.017753 -0.033510 0.168279 -0.052750 5 C -0.033486 -0.017786 -0.032984 0.375616 0.168293 -0.052743 6 C 0.002183 0.000708 0.004066 -0.034598 -0.032440 -0.007573 7 C 4.940067 0.373781 -0.049640 -0.024476 -0.033820 0.002748 8 C 0.373781 4.856408 0.690589 -0.049645 -0.004982 0.000201 9 C -0.049640 0.690589 4.856370 0.373804 -0.005007 0.000202 10 C -0.024476 -0.049645 0.373804 4.940034 -0.033805 0.002748 11 C -0.033820 -0.004982 -0.005007 -0.033805 5.441866 0.244279 12 Cl 0.002748 0.000201 0.000202 0.002748 0.244279 17.008615 13 H 0.000004 0.000000 0.000002 -0.000157 0.000247 0.000376 14 H -0.000158 0.000002 0.000000 0.000004 0.000247 0.000378 15 H -0.002977 -0.000107 -0.000013 -0.000147 -0.012217 0.005573 16 H -0.006591 0.000278 -0.000020 0.000143 0.006042 0.000174 17 H 0.000144 -0.000019 0.000276 -0.006602 0.006043 0.000172 18 H -0.000146 -0.000013 -0.000106 -0.002970 -0.012197 0.005566 19 H 0.368930 -0.037159 -0.006926 0.002331 0.007003 -0.000134 20 H 0.367075 -0.030813 0.003952 0.000206 -0.008621 0.000263 21 H -0.048655 0.371097 -0.038427 0.005943 0.000338 0.000004 22 H 0.005939 -0.038426 0.371088 -0.048655 0.000336 0.000004 23 H 0.002325 -0.006909 -0.037169 0.368951 0.007005 -0.000134 24 H 0.000208 0.003946 -0.030830 0.367058 -0.008648 0.000264 25 H -0.006799 0.006887 0.006896 -0.006809 0.387538 -0.046173 13 14 15 16 17 18 1 C 0.369095 -0.035749 0.001862 -0.003180 -0.036183 -0.032997 2 C -0.035745 0.369071 -0.032977 -0.036182 -0.003176 0.001860 3 C 0.006363 -0.051093 0.361888 0.372279 0.001290 0.000417 4 C 0.000092 0.004363 -0.032957 -0.036811 -0.002418 0.005217 5 C 0.004359 0.000093 0.005210 -0.002405 -0.036797 -0.033015 6 C -0.051078 0.006363 0.000419 0.001285 0.372221 0.361910 7 C 0.000004 -0.000158 -0.002977 -0.006591 0.000144 -0.000146 8 C 0.000000 0.000002 -0.000107 0.000278 -0.000019 -0.000013 9 C 0.000002 0.000000 -0.000013 -0.000020 0.000276 -0.000106 10 C -0.000157 0.000004 -0.000147 0.000143 -0.006602 -0.002970 11 C 0.000247 0.000247 -0.012217 0.006042 0.006043 -0.012197 12 Cl 0.000376 0.000378 0.005573 0.000174 0.000172 0.005566 13 H 0.645346 -0.010174 -0.000141 -0.000162 0.001132 -0.004289 14 H -0.010174 0.645404 -0.004287 0.001127 -0.000162 -0.000141 15 H -0.000141 -0.004287 0.639287 -0.042664 -0.000045 0.000060 16 H -0.000162 0.001127 -0.042664 0.634207 0.000190 -0.000045 17 H 0.001132 -0.000162 -0.000045 0.000190 0.634231 -0.042637 18 H -0.004289 -0.000141 0.000060 -0.000045 -0.042637 0.639357 19 H 0.000000 -0.000005 -0.000502 0.006617 -0.000017 -0.000003 20 H 0.000000 0.000003 0.003961 -0.000892 -0.000003 0.000005 21 H 0.000000 0.000000 0.000004 -0.000002 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000004 23 H -0.000005 0.000000 -0.000003 -0.000017 0.006628 -0.000505 24 H 0.000003 0.000000 0.000005 -0.000003 -0.000888 0.003960 25 H 0.000007 0.000007 0.000420 -0.000066 -0.000066 0.000419 19 20 21 22 23 24 1 C -0.000012 -0.000014 0.000000 0.000002 0.000078 0.000015 2 C 0.000077 0.000016 0.000002 0.000000 -0.000013 -0.000013 3 C -0.008299 -0.002624 -0.000169 0.000006 0.000255 -0.000119 4 C -0.032241 -0.036639 0.004021 0.000069 -0.005757 0.006134 5 C -0.005777 0.006135 0.000069 0.004021 -0.032286 -0.036624 6 C 0.000256 -0.000119 0.000006 -0.000169 -0.008299 -0.002620 7 C 0.368930 0.367075 -0.048655 0.005939 0.002325 0.000208 8 C -0.037159 -0.030813 0.371097 -0.038426 -0.006909 0.003946 9 C -0.006926 0.003952 -0.038427 0.371088 -0.037169 -0.030830 10 C 0.002331 0.000206 0.005943 -0.048655 0.368951 0.367058 11 C 0.007003 -0.008621 0.000338 0.000336 0.007005 -0.008648 12 Cl -0.000134 0.000263 0.000004 0.000004 -0.000134 0.000264 13 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000003 14 H -0.000005 0.000003 0.000000 0.000000 0.000000 0.000000 15 H -0.000502 0.003961 0.000004 0.000000 -0.000003 0.000005 16 H 0.006617 -0.000892 -0.000002 0.000000 -0.000017 -0.000003 17 H -0.000017 -0.000003 0.000000 -0.000002 0.006628 -0.000888 18 H -0.000003 0.000005 0.000000 0.000004 -0.000505 0.003960 19 H 0.634274 -0.043013 0.002868 -0.000175 0.000691 -0.000080 20 H -0.043013 0.645208 -0.006279 -0.000147 -0.000079 0.000030 21 H 0.002868 -0.006279 0.637099 -0.009234 -0.000175 -0.000147 22 H -0.000175 -0.000147 -0.009234 0.637119 0.002861 -0.006278 23 H 0.000691 -0.000079 -0.000175 0.002861 0.634238 -0.042979 24 H -0.000080 0.000030 -0.000147 -0.006278 -0.042979 0.645193 25 H 0.000170 0.000938 -0.000161 -0.000160 0.000171 0.000941 25 1 C -0.000193 2 C -0.000193 3 C 0.001220 4 C -0.025686 5 C -0.025672 6 C 0.001220 7 C -0.006799 8 C 0.006887 9 C 0.006896 10 C -0.006809 11 C 0.387538 12 Cl -0.046173 13 H 0.000007 14 H 0.000007 15 H 0.000420 16 H -0.000066 17 H -0.000066 18 H 0.000419 19 H 0.000170 20 H 0.000938 21 H -0.000161 22 H -0.000160 23 H 0.000171 24 H 0.000941 25 H 0.551860 Mulliken atomic charges: 1 1 C -0.069626 2 C -0.069641 3 C -0.207102 4 C 0.051672 5 C 0.051672 6 C -0.207073 7 C -0.202139 8 C -0.088916 9 C -0.088900 10 C -0.202099 11 C -0.236745 12 Cl -0.056612 13 H 0.074726 14 H 0.074706 15 H 0.110348 16 H 0.106697 17 H 0.106691 18 H 0.110289 19 H 0.111125 20 H 0.101451 21 H 0.081799 22 H 0.081796 23 H 0.111126 24 H 0.101473 25 H 0.153282 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005100 2 C 0.005066 3 C 0.009943 4 C 0.051672 5 C 0.051672 6 C 0.009906 7 C 0.010438 8 C -0.007117 9 C -0.007104 10 C 0.010500 11 C -0.083463 12 Cl -0.056612 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1956.0832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7396 Y= 0.0016 Z= -1.3686 Tot= 2.2134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0477 YY= -73.9899 ZZ= -81.2079 XY= 0.0042 XZ= -3.3463 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2992 YY= 3.7586 ZZ= -3.4594 XY= 0.0042 XZ= -3.3463 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1111 YYY= 0.0126 ZZZ= 4.0144 XYY= 0.4046 XXY= -0.0001 XXZ= 2.2469 XZZ= -4.4456 YZZ= -0.0086 YYZ= -0.7630 XYZ= 0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.0417 YYYY= -621.4111 ZZZZ= -569.0473 XXXY= 0.0065 XXXZ= -12.9454 YYYX= 0.0002 YYYZ= -0.0190 ZZZX= 13.4214 ZZZY= 0.0199 XXYY= -329.0456 XXZZ= -344.8275 YYZZ= -194.5935 XXYZ= 0.0246 YYXZ= -2.5348 ZZXY= -0.0170 N-N= 8.252521041324D+02 E-N=-3.732284915230D+03 KE= 8.817802296330D+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 -0.019117674 0.001432565 0.007696347 2 6 -0.020475350 -0.003514372 -0.000594682 3 6 -0.004864946 -0.009347709 -0.010116167 4 6 0.002069474 0.004585838 -0.003040621 5 6 0.002063053 0.004475207 -0.003073348 6 6 -0.001334422 0.004737179 0.013867588 7 6 -0.000457381 -0.002942899 -0.013796717 8 6 0.012447123 0.002439514 -0.012012036 9 6 0.014507207 0.009954551 0.000642149 10 6 0.002918914 0.010444075 0.009171693 11 6 -0.003418971 -0.006327130 0.004240951 12 17 0.018949593 -0.016572115 0.006922153 13 1 0.001154140 -0.001373240 -0.005543761 14 1 0.002482839 0.003989072 0.003487677 15 1 -0.002300652 0.006327460 0.002761943 16 1 0.006709281 -0.002113110 0.004120718 17 1 0.005881001 -0.005445424 -0.001500115 18 1 -0.003676226 0.001063571 -0.006258665 19 1 0.001477282 -0.005408862 0.004361121 20 1 -0.000721408 0.005723986 0.004299768 21 1 -0.000867700 0.002407577 0.004934631 22 1 -0.002314709 -0.002987391 -0.004166547 23 1 0.001153620 -0.006556511 0.002307718 24 1 -0.002444260 -0.000749397 -0.006806128 25 1 -0.009819827 0.005757566 -0.001905670 ------------------------------------------------------------------- Cartesian Forces: Max 0.020475350 RMS 0.007148651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017517181 RMS 0.006192973 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 0.01571 Eigenvalues --- 0.01594 0.01868 0.01913 0.02023 0.02102 Eigenvalues --- 0.02637 0.02957 0.03276 0.03858 0.04240 Eigenvalues --- 0.04387 0.04469 0.05605 0.05854 0.05906 Eigenvalues --- 0.05921 0.06948 0.09540 0.09550 0.09712 Eigenvalues --- 0.09755 0.09793 0.09914 0.10117 0.10234 Eigenvalues --- 0.11212 0.11343 0.14781 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.17671 0.18101 0.19002 Eigenvalues --- 0.21680 0.21690 0.22009 0.23115 0.27595 Eigenvalues --- 0.29467 0.29819 0.30474 0.31007 0.31572 Eigenvalues --- 0.32289 0.32289 0.32290 0.32300 0.32313 Eigenvalues --- 0.32324 0.32404 0.32441 0.32456 0.33107 Eigenvalues --- 0.33176 0.33420 0.34012 0.34164 0.34169 Eigenvalues --- 0.34278 0.34296 0.56171 0.56945 RFO step: Lambda=-3.43594990D-02 EMin= 8.60153133D-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)= 0.09584251 RMS(Int)= 0.00587034 Iteration 2 RMS(Cart)= 0.00624291 RMS(Int)= 0.00080299 Iteration 3 RMS(Cart)= 0.00003480 RMS(Int)= 0.00080270 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51048 0.00698 0.00000 0.00431 0.00434 2.51482 R2 2.80742 0.01668 0.00000 0.03692 0.03694 2.84436 R3 2.07046 -0.00480 0.00000 -0.01228 -0.01228 2.05818 R4 2.80720 0.01674 0.00000 0.03709 0.03710 2.84430 R5 2.07053 -0.00481 0.00000 -0.01232 -0.01232 2.05821 R6 2.84135 0.01482 0.00000 0.04586 0.04584 2.88719 R7 2.10299 -0.00720 0.00000 -0.01939 -0.01939 2.08360 R8 2.10317 -0.00734 0.00000 -0.01978 -0.01978 2.08339 R9 2.86661 -0.00031 0.00000 0.00595 0.00366 2.87026 R10 2.85174 0.01456 0.00000 0.03740 0.03769 2.88943 R11 2.85639 0.00952 0.00000 0.02593 0.02736 2.88375 R12 2.84120 0.01486 0.00000 0.04593 0.04591 2.88711 R13 2.85174 0.01456 0.00000 0.03741 0.03770 2.88944 R14 2.85653 0.00952 0.00000 0.02584 0.02728 2.88381 R15 2.10319 -0.00734 0.00000 -0.01979 -0.01979 2.08340 R16 2.10318 -0.00725 0.00000 -0.01954 -0.01954 2.08364 R17 2.81259 0.01255 0.00000 0.03561 0.03528 2.84787 R18 2.10275 -0.00640 0.00000 -0.01725 -0.01725 2.08550 R19 2.10017 -0.00716 0.00000 -0.01922 -0.01922 2.08095 R20 2.51433 0.00353 0.00000 0.00869 0.00807 2.52240 R21 2.06834 -0.00413 0.00000 -0.01053 -0.01053 2.05781 R22 2.81223 0.01267 0.00000 0.03589 0.03557 2.84779 R23 2.06864 -0.00423 0.00000 -0.01079 -0.01079 2.05785 R24 2.10255 -0.00635 0.00000 -0.01709 -0.01709 2.08546 R25 2.10044 -0.00724 0.00000 -0.01943 -0.01943 2.08101 R26 3.36732 0.00993 0.00000 0.03080 0.03080 3.39812 R27 2.07309 -0.01007 0.00000 -0.02588 -0.02588 2.04721 A1 2.17122 -0.00344 0.00000 -0.01328 -0.01388 2.15734 A2 2.10479 -0.00169 0.00000 -0.01021 -0.00995 2.09484 A3 2.00714 0.00514 0.00000 0.02358 0.02384 2.03098 A4 2.17140 -0.00349 0.00000 -0.01342 -0.01402 2.15738 A5 2.10476 -0.00169 0.00000 -0.01022 -0.00996 2.09480 A6 2.00699 0.00517 0.00000 0.02374 0.02399 2.03098 A7 1.98555 0.00537 0.00000 0.04469 0.04322 2.02877 A8 1.92020 0.00101 0.00000 0.01554 0.01419 1.93439 A9 1.88970 -0.00264 0.00000 -0.02614 -0.02519 1.86452 A10 1.89647 0.00054 0.00000 0.01681 0.01579 1.91226 A11 1.93055 -0.00546 0.00000 -0.05239 -0.05186 1.87869 A12 1.83551 0.00083 0.00000 -0.00215 -0.00199 1.83352 A13 2.08963 -0.00095 0.00000 -0.01375 -0.01379 2.07584 A14 1.97865 0.00265 0.00000 -0.00109 -0.00169 1.97696 A15 2.07753 0.00842 0.00000 0.07164 0.07201 2.14955 A16 2.06030 -0.00314 0.00000 -0.00768 -0.00795 2.05235 A17 2.03902 -0.00990 0.00000 -0.04943 -0.04952 1.98951 A18 2.08911 -0.00090 0.00000 -0.01346 -0.01352 2.07559 A19 2.06041 -0.00315 0.00000 -0.00770 -0.00797 2.05245 A20 1.97910 0.00260 0.00000 -0.00134 -0.00193 1.97716 A21 2.07798 0.00844 0.00000 0.07162 0.07199 2.14997 A22 2.03831 -0.00989 0.00000 -0.04928 -0.04937 1.98894 A23 1.98583 0.00534 0.00000 0.04452 0.04305 2.02888 A24 1.88950 -0.00262 0.00000 -0.02605 -0.02510 1.86441 A25 1.92014 0.00102 0.00000 0.01557 0.01422 1.93436 A26 1.93024 -0.00544 0.00000 -0.05224 -0.05171 1.87853 A27 1.89648 0.00055 0.00000 0.01689 0.01586 1.91235 A28 1.83578 0.00081 0.00000 -0.00234 -0.00218 1.83361 A29 1.96377 0.00823 0.00000 0.02628 0.02679 1.99056 A30 1.92578 -0.00508 0.00000 -0.02799 -0.02806 1.89772 A31 1.90775 -0.00131 0.00000 0.00232 0.00191 1.90966 A32 1.89214 -0.00090 0.00000 0.00018 0.00024 1.89238 A33 1.93412 -0.00275 0.00000 -0.00236 -0.00272 1.93140 A34 1.83604 0.00125 0.00000 -0.00076 -0.00077 1.83527 A35 2.14050 -0.00414 0.00000 -0.00949 -0.00997 2.13053 A36 2.02562 0.00590 0.00000 0.02373 0.02397 2.04960 A37 2.11680 -0.00177 0.00000 -0.01425 -0.01401 2.10279 A38 2.14065 -0.00413 0.00000 -0.00945 -0.00993 2.13072 A39 2.11666 -0.00176 0.00000 -0.01422 -0.01398 2.10268 A40 2.02562 0.00589 0.00000 0.02367 0.02391 2.04953 A41 1.96397 0.00819 0.00000 0.02616 0.02666 1.99064 A42 1.92580 -0.00506 0.00000 -0.02785 -0.02792 1.89787 A43 1.90751 -0.00131 0.00000 0.00233 0.00192 1.90943 A44 1.89228 -0.00090 0.00000 0.00020 0.00026 1.89254 A45 1.93377 -0.00272 0.00000 -0.00222 -0.00258 1.93118 A46 1.83627 0.00123 0.00000 -0.00093 -0.00093 1.83534 A47 2.04737 0.01752 0.00000 0.11295 0.10994 2.15731 A48 2.14644 -0.00345 0.00000 -0.05077 -0.05146 2.09498 A49 2.04739 0.01750 0.00000 0.11286 0.10985 2.15724 A50 2.14646 -0.00344 0.00000 -0.05080 -0.05149 2.09497 A51 1.90187 -0.01526 0.00000 -0.07005 -0.06733 1.83454 D1 -0.00055 0.00002 0.00000 0.00027 0.00027 -0.00028 D2 -3.13366 -0.00002 0.00000 -0.01522 -0.01525 3.13427 D3 3.13256 0.00005 0.00000 0.01568 0.01570 -3.13493 D4 -0.00055 0.00001 0.00000 0.00019 0.00018 -0.00037 D5 -0.29029 0.00370 0.00000 0.06654 0.06721 -0.22308 D6 1.86306 -0.00161 0.00000 0.01025 0.01044 1.87351 D7 -2.42280 -0.00156 0.00000 0.00137 0.00137 -2.42144 D8 2.85936 0.00370 0.00000 0.05204 0.05243 2.91179 D9 -1.27047 -0.00161 0.00000 -0.00424 -0.00433 -1.27480 D10 0.72685 -0.00156 0.00000 -0.01312 -0.01341 0.71344 D11 0.29062 -0.00371 0.00000 -0.06677 -0.06745 0.22317 D12 2.42296 0.00154 0.00000 -0.00163 -0.00163 2.42133 D13 -1.86309 0.00161 0.00000 -0.01035 -0.01055 -1.87364 D14 -2.85902 -0.00371 0.00000 -0.05220 -0.05260 -2.91162 D15 -0.72669 0.00155 0.00000 0.01295 0.01323 -0.71346 D16 1.27045 0.00162 0.00000 0.00422 0.00431 1.27476 D17 -0.27508 0.00299 0.00000 0.06259 0.06331 -0.21177 D18 -2.83684 0.00640 0.00000 0.10280 0.10348 -2.73335 D19 0.94470 0.00845 0.00000 0.09123 0.09070 1.03540 D20 -2.42046 -0.00240 0.00000 -0.00068 -0.00056 -2.42103 D21 1.30096 0.00101 0.00000 0.03953 0.03961 1.34057 D22 -1.20069 0.00306 0.00000 0.02795 0.02683 -1.17386 D23 1.85622 -0.00072 0.00000 0.02097 0.02118 1.87739 D24 -0.70554 0.00269 0.00000 0.06118 0.06134 -0.64419 D25 3.07599 0.00475 0.00000 0.04960 0.04856 3.12456 D26 -0.00074 0.00000 0.00000 0.00015 0.00015 -0.00059 D27 -2.53620 0.00168 0.00000 0.04027 0.04018 -2.49602 D28 2.53451 -0.00166 0.00000 -0.03992 -0.03984 2.49467 D29 -0.00096 0.00002 0.00000 0.00020 0.00020 -0.00076 D30 3.06227 -0.00331 0.00000 -0.05665 -0.05650 3.00577 D31 0.94661 -0.00418 0.00000 -0.05502 -0.05475 0.89185 D32 -1.06435 -0.00209 0.00000 -0.03972 -0.03944 -1.10379 D33 0.49003 -0.00070 0.00000 -0.01495 -0.01478 0.47525 D34 -1.62563 -0.00157 0.00000 -0.01332 -0.01304 -1.63866 D35 2.64660 0.00053 0.00000 0.00199 0.00228 2.64888 D36 -0.70430 0.00168 0.00000 0.00129 0.00074 -0.70356 D37 -2.81996 0.00081 0.00000 0.00292 0.00248 -2.81748 D38 1.45227 0.00291 0.00000 0.01823 0.01779 1.47006 D39 -0.03602 0.01595 0.00000 0.12914 0.13134 0.09531 D40 2.41540 0.00885 0.00000 0.09422 0.09233 2.50773 D41 -2.51614 0.01330 0.00000 0.09794 0.10102 -2.41513 D42 -0.06472 0.00620 0.00000 0.06302 0.06201 -0.00271 D43 0.27597 -0.00298 0.00000 -0.06271 -0.06343 0.21254 D44 -1.85503 0.00072 0.00000 -0.02119 -0.02140 -1.87643 D45 2.42149 0.00241 0.00000 0.00056 0.00045 2.42194 D46 2.83784 -0.00641 0.00000 -0.10291 -0.10358 2.73426 D47 0.70684 -0.00271 0.00000 -0.06139 -0.06155 0.64529 D48 -1.29982 -0.00101 0.00000 -0.03964 -0.03971 -1.33953 D49 -0.94368 -0.00847 0.00000 -0.09143 -0.09092 -1.03460 D50 -3.07469 -0.00477 0.00000 -0.04991 -0.04889 -3.12358 D51 1.20183 -0.00308 0.00000 -0.02816 -0.02704 1.17479 D52 -0.48863 0.00069 0.00000 0.01474 0.01458 -0.47406 D53 1.62736 0.00157 0.00000 0.01315 0.01287 1.64023 D54 -2.64472 -0.00054 0.00000 -0.00227 -0.00256 -2.64727 D55 -3.06075 0.00330 0.00000 0.05634 0.05618 -3.00457 D56 -0.94476 0.00417 0.00000 0.05474 0.05448 -0.89029 D57 1.06635 0.00206 0.00000 0.03932 0.03905 1.10540 D58 0.70537 -0.00168 0.00000 -0.00139 -0.00085 0.70452 D59 2.82136 -0.00081 0.00000 -0.00299 -0.00255 2.81881 D60 -1.45071 -0.00292 0.00000 -0.01841 -0.01798 -1.46869 D61 0.03520 -0.01592 0.00000 -0.12893 -0.13113 -0.09592 D62 -2.41630 -0.00881 0.00000 -0.09381 -0.09192 -2.50822 D63 2.51576 -0.01332 0.00000 -0.09804 -0.10110 2.41465 D64 0.06426 -0.00621 0.00000 -0.06291 -0.06190 0.00236 D65 -0.51543 0.00129 0.00000 0.01691 0.01675 -0.49867 D66 2.65038 0.00146 0.00000 0.01715 0.01707 2.66745 D67 1.61934 -0.00037 0.00000 -0.00115 -0.00113 1.61821 D68 -1.49803 -0.00021 0.00000 -0.00091 -0.00082 -1.49885 D69 -2.65724 -0.00088 0.00000 -0.00324 -0.00339 -2.66063 D70 0.50857 -0.00072 0.00000 -0.00300 -0.00308 0.50549 D71 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D72 -3.11614 0.00007 0.00000 -0.00027 -0.00020 -3.11634 D73 3.11623 -0.00007 0.00000 0.00029 0.00022 3.11645 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 0.51485 -0.00129 0.00000 -0.01688 -0.01673 0.49812 D76 -1.62017 0.00037 0.00000 0.00107 0.00105 -1.61912 D77 2.65624 0.00088 0.00000 0.00327 0.00342 2.65966 D78 -2.65086 -0.00145 0.00000 -0.01709 -0.01701 -2.66788 D79 1.49730 0.00020 0.00000 0.00086 0.00077 1.49807 D80 -0.50947 0.00072 0.00000 0.00306 0.00313 -0.50634 Item Value Threshold Converged? Maximum Force 0.017517 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.818081 0.001800 NO RMS Displacement 0.096915 0.001200 NO Predicted change in Energy=-2.190961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857414 -0.440538 1.399878 2 6 0 1.687811 -1.110274 0.262477 3 6 0 2.652048 -1.049850 -0.891661 4 6 0 4.011341 -0.414497 -0.603696 5 6 0 4.205226 0.349450 0.694683 6 6 0 3.034238 0.458182 1.669937 7 6 0 4.701261 0.129346 -1.855152 8 6 0 5.951690 0.921416 -1.571988 9 6 0 6.122332 1.592531 -0.430861 10 6 0 5.076750 1.605132 0.654317 11 6 0 4.974163 -0.946548 0.453952 12 17 0 4.692510 -2.458508 1.385721 13 1 0 1.124831 -0.531987 2.200622 14 1 0 0.816465 -1.750545 0.131797 15 1 0 2.797884 -2.049449 -1.333530 16 1 0 2.166158 -0.455217 -1.682731 17 1 0 2.660374 1.494522 1.628647 18 1 0 3.399595 0.326364 2.701875 19 1 0 3.992192 0.778732 -2.396863 20 1 0 4.915592 -0.701539 -2.545308 21 1 0 6.714591 0.949187 -2.348526 22 1 0 7.026530 2.175724 -0.263048 23 1 0 4.426224 2.483477 0.501957 24 1 0 5.542277 1.759178 1.640343 25 1 0 6.042704 -0.918291 0.277758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330787 0.000000 3 C 2.500771 1.505138 0.000000 4 C 2.941834 2.575491 1.527833 0.000000 5 C 2.575578 2.941933 2.624288 1.518879 0.000000 6 C 1.505172 2.500773 2.997001 2.624063 1.527795 7 C 4.359754 3.886115 2.553055 1.529018 2.606943 8 C 5.239275 5.066921 3.903379 2.547000 2.918061 9 C 5.067001 5.239356 4.386044 2.917930 2.547037 10 C 3.886483 4.360261 3.913841 2.607027 1.529026 11 C 3.296201 3.295994 2.685808 1.526015 1.526049 12 Cl 3.479967 3.479601 3.366641 2.932533 2.932508 13 H 1.089142 2.099468 3.487519 4.026157 3.540284 14 H 2.099458 1.089160 2.215357 3.540228 4.026229 15 H 3.308262 2.159062 1.102594 2.162916 3.442233 16 H 3.098066 2.107546 1.102483 2.137915 3.233788 17 H 2.107495 3.097945 3.581319 3.233082 2.137766 18 H 2.159087 3.308292 3.919987 3.442370 2.162960 19 H 4.523178 3.993821 2.721273 2.153976 3.128470 20 H 4.998506 4.297591 2.824800 2.161000 3.479474 21 H 6.290790 6.027208 4.756349 3.494514 3.989702 22 H 6.027430 6.290937 5.471341 3.989567 3.494608 23 H 3.994360 4.524522 4.192167 3.129353 2.154079 24 H 4.298231 4.998918 4.759738 3.479129 2.160860 25 H 4.359364 4.359150 3.589066 2.270948 2.270973 6 7 8 9 10 6 C 0.000000 7 C 3.913228 0.000000 8 C 4.385909 1.507026 0.000000 9 C 3.903387 2.487761 1.334797 0.000000 10 C 2.553201 2.935365 2.487855 1.506988 0.000000 11 C 2.686111 2.562028 2.923916 2.923715 2.561589 12 Cl 3.367153 4.147327 4.664490 4.664256 4.146777 13 H 2.215377 5.447707 6.296311 6.034343 4.751421 14 H 3.487530 4.751168 6.034302 6.296425 5.448268 15 H 3.919807 2.939742 4.339285 5.013061 4.743493 16 H 3.581654 2.607334 4.029595 4.627284 4.263611 17 H 1.102489 4.262133 4.626583 4.029433 2.607763 18 H 1.102614 4.743379 5.013301 4.339414 2.939488 19 H 4.190381 1.103599 2.130823 3.010802 3.341991 20 H 4.759489 1.101192 2.157506 3.345125 3.947696 21 H 5.471210 2.229138 1.088945 2.107629 3.482794 22 H 4.756551 3.482719 2.107580 1.088967 2.229075 23 H 2.720960 3.342684 3.011367 2.130896 1.103580 24 H 2.825549 3.947422 3.344927 2.157341 1.101224 25 H 3.589388 2.728794 2.610435 2.610117 2.728099 11 12 13 14 15 11 C 0.000000 12 Cl 1.798205 0.000000 13 H 4.247360 4.135683 0.000000 14 H 4.246957 4.134883 2.420745 0.000000 15 H 3.024511 3.339350 4.194284 2.482448 0.000000 16 H 3.562543 4.450958 4.021279 2.606158 1.750027 17 H 3.562632 4.451408 2.606106 4.021321 4.620944 18 H 3.025347 3.340569 2.482453 4.194212 4.721338 19 H 3.473903 5.027734 5.574640 4.782950 3.248947 20 H 3.009820 4.311576 6.076386 5.007010 2.787464 21 H 3.804837 5.444795 7.357584 6.944671 5.036132 22 H 3.804587 5.444464 6.944884 7.357744 6.072846 23 H 3.473847 5.027441 4.783062 5.576228 5.154407 24 H 3.008526 4.309966 5.007712 6.076773 5.557090 25 H 1.083339 2.328706 5.294535 5.294103 3.795342 16 17 18 19 20 16 H 0.000000 17 H 3.874397 0.000000 18 H 4.621364 1.750103 0.000000 19 H 2.316682 4.300096 5.152955 0.000000 20 H 2.892076 5.227866 5.557676 1.750972 0.000000 21 H 4.806650 5.705433 6.073192 2.728158 2.449493 22 H 5.706187 4.806856 5.036423 3.963832 4.235966 23 H 4.303101 2.316395 3.247575 3.390826 4.435046 24 H 5.229201 2.894054 2.787632 4.434306 4.895665 25 H 4.368703 4.368835 3.796252 3.773339 3.047468 21 22 23 24 25 21 H 0.000000 22 H 2.439451 0.000000 23 H 3.964332 2.727918 0.000000 24 H 4.235739 2.449370 1.751031 0.000000 25 H 3.291850 3.291400 3.772969 3.045637 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 2.122174 1.287376 -0.666031 2 6 0 2.122377 1.287545 0.664755 3 6 0 0.923405 0.922270 1.498111 4 6 0 -0.234063 0.252454 0.759268 5 6 0 -0.234139 0.251694 -0.759611 6 6 0 0.922988 0.921531 -1.498890 7 6 0 -1.579096 0.417657 1.467427 8 6 0 -2.758574 -0.072603 0.667673 9 6 0 -2.758619 -0.073639 -0.667124 10 6 0 -1.579306 0.415165 -1.467937 11 6 0 -0.089878 -1.063686 0.000513 12 17 0 1.411498 -2.053340 0.000852 13 1 0 3.025935 1.556148 -1.211198 14 1 0 3.026441 1.556130 1.209547 15 1 0 1.219388 0.301966 2.360277 16 1 0 0.542229 1.859125 1.936832 17 1 0 0.541400 1.858246 -1.937565 18 1 0 1.218894 0.301161 -2.361061 19 1 0 -1.731422 1.486981 1.693862 20 1 0 -1.540165 -0.081559 2.448188 21 1 0 -3.634095 -0.409979 1.220340 22 1 0 -3.634253 -0.411910 -1.219110 23 1 0 -1.731847 1.483887 -1.696962 24 1 0 -1.540297 -0.086510 -2.447474 25 1 0 -0.901286 -1.781488 0.000916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1777527 0.7363145 0.6749809 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 807.1376570623 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) = -887.149197854 A.U. after 15 cycles Convg = 0.6500D-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 0.002833188 -0.002158408 0.002910001 2 6 0.002344727 -0.003946210 -0.000100195 3 6 0.000179290 -0.002877181 -0.001349026 4 6 0.006282567 -0.000244867 -0.000337988 5 6 0.006188095 -0.000685162 -0.001046058 6 6 0.000826436 -0.000264466 0.003088674 7 6 0.000281342 0.000124414 -0.005322294 8 6 0.000066144 0.000640352 -0.002601652 9 6 0.000599370 0.002558635 0.000612484 10 6 0.001401728 0.004596368 0.002323733 11 6 -0.017273940 -0.004958723 0.005501841 12 17 -0.004450991 0.001161933 -0.000029973 13 1 0.000076990 0.000887954 -0.001162377 14 1 0.000207152 0.001453157 -0.000252833 15 1 -0.000743382 0.001289052 0.002384361 16 1 0.002548432 -0.000616442 -0.000940684 17 1 0.002758411 0.000182011 0.000424819 18 1 -0.001411918 -0.001313634 -0.002055126 19 1 0.000079783 -0.001144741 0.000736125 20 1 0.000517655 0.000969010 0.001343451 21 1 -0.000375621 0.000328793 0.000930904 22 1 -0.000620838 -0.000593967 -0.000625416 23 1 0.000064767 -0.001197969 0.000615415 24 1 0.000061972 -0.000724947 -0.001577163 25 1 -0.002441359 0.006535038 -0.003471025 ------------------------------------------------------------------- Cartesian Forces: Max 0.017273940 RMS 0.003047182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009105335 RMS 0.002480569 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= 4.96D-01 Trust test= 4.96D-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 0.01552 Eigenvalues --- 0.01593 0.01849 0.01903 0.02004 0.02091 Eigenvalues --- 0.02858 0.02863 0.03183 0.03786 0.04095 Eigenvalues --- 0.04386 0.04387 0.05689 0.05885 0.05891 Eigenvalues --- 0.05914 0.08097 0.09488 0.09705 0.09741 Eigenvalues --- 0.09906 0.09997 0.10258 0.10328 0.10541 Eigenvalues --- 0.11544 0.11556 0.15628 0.15993 0.15994 Eigenvalues --- 0.16000 0.16152 0.17567 0.17942 0.20309 Eigenvalues --- 0.21072 0.21767 0.22011 0.25237 0.27575 Eigenvalues --- 0.29483 0.29737 0.30536 0.30683 0.31777 Eigenvalues --- 0.32096 0.32289 0.32294 0.32305 0.32318 Eigenvalues --- 0.32333 0.32419 0.32451 0.32460 0.33035 Eigenvalues --- 0.33253 0.33918 0.34126 0.34167 0.34255 Eigenvalues --- 0.34289 0.34592 0.56203 0.56992 RFO step: Lambda=-3.08268858D-03 EMin= 8.75039180D-03 Quartic linear search produced a step of -0.20920. Iteration 1 RMS(Cart)= 0.03359650 RMS(Int)= 0.00052628 Iteration 2 RMS(Cart)= 0.00065803 RMS(Int)= 0.00021291 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51482 0.00271 -0.00091 0.00663 0.00563 2.52045 R2 2.84436 -0.00032 -0.00773 0.01204 0.00426 2.84863 R3 2.05818 -0.00098 0.00257 -0.00592 -0.00335 2.05483 R4 2.84430 -0.00031 -0.00776 0.01213 0.00432 2.84861 R5 2.05821 -0.00099 0.00258 -0.00595 -0.00338 2.05484 R6 2.88719 -0.00336 -0.00959 0.00388 -0.00566 2.88152 R7 2.08360 -0.00222 0.00406 -0.01116 -0.00710 2.07650 R8 2.08339 -0.00079 0.00414 -0.00781 -0.00367 2.07972 R9 2.87026 0.00325 -0.00076 0.01468 0.01405 2.88431 R10 2.88943 0.00383 -0.00788 0.02121 0.01326 2.90268 R11 2.88375 -0.00859 -0.00572 -0.01716 -0.02296 2.86079 R12 2.88711 -0.00335 -0.00961 0.00392 -0.00564 2.88147 R13 2.88944 0.00384 -0.00789 0.02123 0.01328 2.90273 R14 2.88381 -0.00858 -0.00571 -0.01721 -0.02301 2.86081 R15 2.08340 -0.00079 0.00414 -0.00781 -0.00367 2.07973 R16 2.08364 -0.00223 0.00409 -0.01123 -0.00715 2.07649 R17 2.84787 0.00085 -0.00738 0.01206 0.00476 2.85262 R18 2.08550 -0.00108 0.00361 -0.00776 -0.00415 2.08135 R19 2.08095 -0.00148 0.00402 -0.00929 -0.00527 2.07568 R20 2.52240 0.00170 -0.00169 0.00429 0.00274 2.52514 R21 2.05781 -0.00092 0.00220 -0.00525 -0.00305 2.05476 R22 2.84779 0.00087 -0.00744 0.01219 0.00483 2.85262 R23 2.05785 -0.00093 0.00226 -0.00536 -0.00310 2.05475 R24 2.08546 -0.00107 0.00357 -0.00769 -0.00412 2.08135 R25 2.08101 -0.00149 0.00407 -0.00940 -0.00533 2.07568 R26 3.39812 -0.00030 -0.00644 0.00827 0.00183 3.39994 R27 2.04721 -0.00167 0.00541 -0.01158 -0.00617 2.04105 A1 2.15734 0.00150 0.00290 0.00325 0.00622 2.16356 A2 2.09484 -0.00081 0.00208 -0.00667 -0.00470 2.09015 A3 2.03098 -0.00069 -0.00499 0.00352 -0.00158 2.02941 A4 2.15738 0.00149 0.00293 0.00317 0.00617 2.16356 A5 2.09480 -0.00081 0.00208 -0.00666 -0.00468 2.09012 A6 2.03098 -0.00068 -0.00502 0.00358 -0.00154 2.02944 A7 2.02877 -0.00323 -0.00904 -0.00479 -0.01346 2.01531 A8 1.93439 -0.00083 -0.00297 -0.00708 -0.00992 1.92447 A9 1.86452 0.00371 0.00527 0.01867 0.02377 1.88829 A10 1.91226 0.00220 -0.00330 0.00615 0.00289 1.91515 A11 1.87869 -0.00127 0.01085 -0.01571 -0.00495 1.87374 A12 1.83352 -0.00029 0.00042 0.00359 0.00403 1.83755 A13 2.07584 0.00186 0.00289 0.00320 0.00609 2.08193 A14 1.97696 -0.00041 0.00035 0.00667 0.00702 1.98398 A15 2.14955 -0.00847 -0.01507 -0.02873 -0.04353 2.10602 A16 2.05235 -0.00051 0.00166 -0.00041 0.00114 2.05349 A17 1.98951 0.00909 0.01036 0.01874 0.02904 2.01855 A18 2.07559 0.00187 0.00283 0.00343 0.00628 2.08187 A19 2.05245 -0.00050 0.00167 -0.00048 0.00107 2.05352 A20 1.97716 -0.00043 0.00040 0.00649 0.00688 1.98404 A21 2.14997 -0.00847 -0.01506 -0.02882 -0.04362 2.10635 A22 1.98894 0.00911 0.01033 0.01893 0.02920 2.01814 A23 2.02888 -0.00325 -0.00901 -0.00493 -0.01357 2.01531 A24 1.86441 0.00372 0.00525 0.01877 0.02385 1.88826 A25 1.93436 -0.00082 -0.00297 -0.00705 -0.00989 1.92447 A26 1.87853 -0.00127 0.01082 -0.01560 -0.00488 1.87366 A27 1.91235 0.00220 -0.00332 0.00617 0.00290 1.91525 A28 1.83361 -0.00030 0.00046 0.00347 0.00394 1.83755 A29 1.99056 0.00079 -0.00561 0.01698 0.01094 2.00150 A30 1.89772 -0.00118 0.00587 -0.01797 -0.01206 1.88566 A31 1.90966 0.00028 -0.00040 0.00263 0.00246 1.91212 A32 1.89238 -0.00005 -0.00005 -0.00232 -0.00220 1.89018 A33 1.93140 -0.00024 0.00057 -0.00231 -0.00166 1.92974 A34 1.83527 0.00034 0.00016 0.00129 0.00141 1.83668 A35 2.13053 0.00034 0.00209 0.00311 0.00504 2.13558 A36 2.04960 0.00036 -0.00502 0.00652 0.00153 2.05113 A37 2.10279 -0.00069 0.00293 -0.00931 -0.00635 2.09644 A38 2.13072 0.00033 0.00208 0.00307 0.00499 2.13571 A39 2.10268 -0.00068 0.00292 -0.00924 -0.00629 2.09639 A40 2.04953 0.00036 -0.00500 0.00650 0.00152 2.05105 A41 1.99064 0.00078 -0.00558 0.01692 0.01091 2.00154 A42 1.89787 -0.00117 0.00584 -0.01791 -0.01203 1.88584 A43 1.90943 0.00029 -0.00040 0.00270 0.00253 1.91195 A44 1.89254 -0.00005 -0.00006 -0.00237 -0.00226 1.89028 A45 1.93118 -0.00024 0.00054 -0.00221 -0.00159 1.92959 A46 1.83534 0.00033 0.00019 0.00118 0.00134 1.83668 A47 2.15731 -0.00022 -0.02300 0.01701 -0.00496 2.15234 A48 2.09498 -0.00711 0.01077 -0.03523 -0.02460 2.07037 A49 2.15724 -0.00022 -0.02298 0.01711 -0.00485 2.15239 A50 2.09497 -0.00711 0.01077 -0.03531 -0.02467 2.07030 A51 1.83454 0.00689 0.01409 0.01623 0.02971 1.86425 D1 -0.00028 0.00001 -0.00006 0.00028 0.00022 -0.00006 D2 3.13427 0.00005 0.00319 0.01723 0.02038 -3.12854 D3 -3.13493 -0.00004 -0.00328 -0.01672 -0.01995 3.12831 D4 -0.00037 0.00001 -0.00004 0.00024 0.00020 -0.00017 D5 -0.22308 0.00079 -0.01406 0.00881 -0.00526 -0.22835 D6 1.87351 -0.00013 -0.00218 -0.00035 -0.00256 1.87095 D7 -2.42144 0.00115 -0.00029 0.01055 0.01022 -2.41121 D8 2.91179 0.00083 -0.01097 0.02520 0.01426 2.92605 D9 -1.27480 -0.00008 0.00091 0.01603 0.01696 -1.25784 D10 0.71344 0.00119 0.00280 0.02694 0.02975 0.74319 D11 0.22317 -0.00080 0.01411 -0.00908 0.00505 0.22822 D12 2.42133 -0.00115 0.00034 -0.01077 -0.01039 2.41094 D13 -1.87364 0.00013 0.00221 0.00021 0.00243 -1.87120 D14 -2.91162 -0.00084 0.01100 -0.02543 -0.01445 -2.92607 D15 -0.71346 -0.00120 -0.00277 -0.02712 -0.02989 -0.74335 D16 1.27476 0.00008 -0.00090 -0.01614 -0.01707 1.25769 D17 -0.21177 0.00075 -0.01325 0.00847 -0.00482 -0.21659 D18 -2.73335 -0.00047 -0.02165 -0.00597 -0.02774 -2.76109 D19 1.03540 -0.00434 -0.01897 -0.00833 -0.02745 1.00794 D20 -2.42103 0.00257 0.00012 0.01669 0.01691 -2.40412 D21 1.34057 0.00135 -0.00829 0.00225 -0.00601 1.33456 D22 -1.17386 -0.00252 -0.00561 -0.00011 -0.00573 -1.17959 D23 1.87739 0.00248 -0.00443 0.01767 0.01335 1.89074 D24 -0.64419 0.00126 -0.01283 0.00323 -0.00957 -0.65376 D25 3.12456 -0.00261 -0.01016 0.00087 -0.00929 3.11527 D26 -0.00059 0.00000 -0.00003 0.00018 0.00016 -0.00043 D27 -2.49602 -0.00135 -0.00841 -0.01730 -0.02571 -2.52173 D28 2.49467 0.00136 0.00833 0.01777 0.02610 2.52078 D29 -0.00076 0.00001 -0.00004 0.00028 0.00024 -0.00052 D30 3.00577 0.00075 0.01182 -0.02493 -0.01316 2.99262 D31 0.89185 0.00115 0.01145 -0.02022 -0.00878 0.88308 D32 -1.10379 0.00124 0.00825 -0.01343 -0.00524 -1.10903 D33 0.47525 -0.00135 0.00309 -0.04049 -0.03751 0.43774 D34 -1.63866 -0.00095 0.00273 -0.03577 -0.03313 -1.67180 D35 2.64888 -0.00086 -0.00048 -0.02899 -0.02960 2.61928 D36 -0.70356 -0.00195 -0.00015 -0.04015 -0.04004 -0.74360 D37 -2.81748 -0.00156 -0.00052 -0.03543 -0.03566 -2.85314 D38 1.47006 -0.00147 -0.00372 -0.02864 -0.03213 1.43794 D39 0.09531 -0.00248 -0.02748 0.00911 -0.01913 0.07618 D40 2.50773 -0.00069 -0.01932 0.01120 -0.00796 2.49978 D41 -2.41513 -0.00330 -0.02113 0.01072 -0.01119 -2.42632 D42 -0.00271 -0.00150 -0.01297 0.01282 -0.00002 -0.00272 D43 0.21254 -0.00074 0.01327 -0.00865 0.00466 0.21720 D44 -1.87643 -0.00249 0.00448 -0.01797 -0.01360 -1.89003 D45 2.42194 -0.00257 -0.00009 -0.01692 -0.01711 2.40482 D46 2.73426 0.00047 0.02167 0.00573 0.02751 2.76177 D47 0.64529 -0.00127 0.01288 -0.00359 0.00925 0.65454 D48 -1.33953 -0.00135 0.00831 -0.00254 0.00574 -1.33379 D49 -1.03460 0.00434 0.01902 0.00801 0.02719 -1.00742 D50 -3.12358 0.00260 0.01023 -0.00131 0.00892 -3.11465 D51 1.17479 0.00251 0.00566 -0.00026 0.00541 1.18020 D52 -0.47406 0.00134 -0.00305 0.04010 0.03716 -0.43690 D53 1.64023 0.00094 -0.00269 0.03531 0.03270 1.67293 D54 -2.64727 0.00085 0.00054 0.02848 0.02914 -2.61813 D55 -3.00457 -0.00077 -0.01175 0.02448 0.01277 -2.99180 D56 -0.89029 -0.00116 -0.01140 0.01969 0.00831 -0.88198 D57 1.10540 -0.00125 -0.00817 0.01286 0.00475 1.11015 D58 0.70452 0.00195 0.00018 0.03986 0.03978 0.74430 D59 2.81881 0.00155 0.00053 0.03507 0.03532 2.85412 D60 -1.46869 0.00146 0.00376 0.02823 0.03175 -1.43694 D61 -0.09592 0.00250 0.02743 -0.00860 0.01960 -0.07633 D62 -2.50822 0.00070 0.01923 -0.01073 0.00834 -2.49987 D63 2.41465 0.00330 0.02115 -0.01041 0.01153 2.42618 D64 0.00236 0.00151 0.01295 -0.01254 0.00027 0.00263 D65 -0.49867 0.00117 -0.00351 0.04154 0.03827 -0.46041 D66 2.66745 0.00079 -0.00357 0.02637 0.02289 2.69034 D67 1.61821 0.00014 0.00024 0.02810 0.02843 1.64664 D68 -1.49885 -0.00024 0.00017 0.01293 0.01305 -1.48580 D69 -2.66063 0.00038 0.00071 0.02707 0.02797 -2.63266 D70 0.50549 0.00001 0.00064 0.01190 0.01259 0.51808 D71 0.00012 0.00000 0.00000 0.00003 0.00002 0.00014 D72 -3.11634 -0.00041 0.00004 -0.01582 -0.01586 -3.13219 D73 3.11645 0.00041 -0.00005 0.01587 0.01590 3.13235 D74 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D75 0.49812 -0.00117 0.00350 -0.04145 -0.03818 0.45994 D76 -1.61912 -0.00015 -0.00022 -0.02801 -0.02832 -1.64744 D77 2.65966 -0.00038 -0.00072 -0.02687 -0.02777 2.63189 D78 -2.66788 -0.00079 0.00356 -0.02628 -0.02280 -2.69068 D79 1.49807 0.00024 -0.00016 -0.01283 -0.01294 1.48513 D80 -0.50634 0.00000 -0.00066 -0.01170 -0.01240 -0.51873 Item Value Threshold Converged? Maximum Force 0.009105 0.000450 NO RMS Force 0.002481 0.000300 NO Maximum Displacement 0.279448 0.001800 NO RMS Displacement 0.033577 0.001200 NO Predicted change in Energy=-2.110301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880303 -0.457362 1.408171 2 6 0 1.710177 -1.128424 0.268146 3 6 0 2.658472 -1.055765 -0.901375 4 6 0 4.007446 -0.406246 -0.612375 5 6 0 4.202255 0.361422 0.692372 6 6 0 3.043472 0.462646 1.678284 7 6 0 4.716289 0.127391 -1.866238 8 6 0 5.951062 0.950615 -1.589904 9 6 0 6.121785 1.622557 -0.447583 10 6 0 5.093665 1.611882 0.657664 11 6 0 4.913404 -0.956162 0.468650 12 17 0 4.544632 -2.449346 1.402156 13 1 0 1.145586 -0.550939 2.204291 14 1 0 0.837855 -1.765185 0.141776 15 1 0 2.812471 -2.056113 -1.329193 16 1 0 2.176286 -0.470294 -1.698812 17 1 0 2.675787 1.499490 1.647332 18 1 0 3.413925 0.317142 2.702504 19 1 0 4.000649 0.753305 -2.422273 20 1 0 4.952245 -0.708265 -2.538911 21 1 0 6.712049 0.990843 -2.365513 22 1 0 7.022194 2.211491 -0.290421 23 1 0 4.442800 2.491634 0.533178 24 1 0 5.576631 1.746156 1.635009 25 1 0 5.980761 -0.946472 0.303665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333763 0.000000 3 C 2.509509 1.507422 0.000000 4 C 2.934273 2.564040 1.524837 0.000000 5 C 2.564027 2.934290 2.632815 1.526313 0.000000 6 C 1.507428 2.509516 3.018019 2.632743 1.524810 7 C 4.371100 3.894788 2.562310 1.536034 2.620208 8 C 5.248041 5.075417 3.916731 2.564036 2.935007 9 C 5.075437 5.248090 4.401576 2.934899 2.564090 10 C 3.894962 4.371383 3.934096 2.620251 1.536056 11 C 3.214219 3.214115 2.640381 1.513864 1.513873 12 Cl 3.326663 3.326402 3.287237 2.919102 2.919148 13 H 1.087369 2.097835 3.491251 4.018057 3.530088 14 H 2.097822 1.087373 2.214969 3.530123 4.018059 15 H 3.304256 2.151081 1.098836 2.159595 3.444227 16 H 3.121077 2.125868 1.100539 2.130163 3.242540 17 H 2.125856 3.120975 3.609091 3.242132 2.130083 18 H 2.151081 3.304318 3.929826 3.444413 2.159642 19 H 4.542454 4.003189 2.717960 2.149497 3.145669 20 H 5.007918 4.308956 2.839661 2.166887 3.485385 21 H 6.299505 6.037067 4.771142 3.512866 4.005734 22 H 6.037138 6.299568 5.485462 4.005610 3.512933 23 H 4.003571 4.543378 4.222062 3.146352 2.149653 24 H 4.309268 5.008092 4.774898 3.485098 2.166786 25 H 4.274683 4.274606 3.535770 2.241639 2.241598 6 7 8 9 10 6 C 0.000000 7 C 3.933745 0.000000 8 C 4.401505 1.509544 0.000000 9 C 3.916722 2.494699 1.336245 0.000000 10 C 2.562362 2.952323 2.494788 1.509542 0.000000 11 C 2.640620 2.581597 2.991685 2.991565 2.581293 12 Cl 3.287769 4.165505 4.742383 4.742292 4.165246 13 H 2.214951 5.457037 6.304219 6.043101 4.759955 14 H 3.491251 4.759855 6.043110 6.304289 5.457348 15 H 3.929685 2.946290 4.354209 5.026073 4.754538 16 H 3.609317 2.614742 4.034821 4.638164 4.289468 17 H 1.100544 4.288529 4.637714 4.034689 2.614997 18 H 1.098833 4.754531 5.026244 4.354270 2.946057 19 H 4.220811 1.101401 2.129760 3.025594 3.379031 20 H 4.774849 1.098401 2.156416 3.342785 3.952363 21 H 5.485412 2.231117 1.087331 2.103789 3.484889 22 H 4.771214 3.484806 2.103756 1.087327 2.231058 23 H 2.717752 3.379591 3.026066 2.129830 1.101402 24 H 2.840099 3.952128 3.342626 2.156306 1.098402 25 H 3.535937 2.731400 2.680564 2.680330 2.730829 11 12 13 14 15 11 C 0.000000 12 Cl 1.799172 0.000000 13 H 4.168106 3.975032 0.000000 14 H 4.167909 3.974523 2.413102 0.000000 15 H 2.975911 3.258110 4.186832 2.479415 0.000000 16 H 3.525022 4.375124 4.037705 2.618378 1.748191 17 H 3.525117 4.375614 2.618392 4.037672 4.639041 18 H 2.976550 3.259274 2.479343 4.186831 4.716850 19 H 3.480350 5.017883 5.590844 4.787527 3.240281 20 H 3.018010 4.327761 6.083861 5.023084 2.803345 21 H 3.880520 5.543277 7.365169 6.956173 5.056145 22 H 3.880363 5.543151 6.956229 7.365243 6.083852 23 H 3.480364 5.017845 4.787639 5.591899 5.177682 24 H 3.017082 4.326832 5.023433 6.084016 5.557366 25 H 1.080076 2.351123 5.210349 5.210181 3.733040 16 17 18 19 20 16 H 0.000000 17 H 3.914873 0.000000 18 H 4.639331 1.748194 0.000000 19 H 2.312768 4.344392 5.176662 0.000000 20 H 2.910042 5.251769 5.557906 1.747950 0.000000 21 H 4.811711 5.714285 6.084102 2.722377 2.452335 22 H 5.714750 4.811766 5.056260 3.975026 4.226745 23 H 4.346479 2.312579 3.239286 3.457162 4.465044 24 H 5.252557 2.911339 2.803377 4.464416 4.882176 25 H 4.325586 4.325624 3.733604 3.773701 3.032297 21 22 23 24 25 21 H 0.000000 22 H 2.427381 0.000000 23 H 3.975458 2.722144 0.000000 24 H 4.226564 2.452238 1.747954 0.000000 25 H 3.378236 3.377906 3.773403 3.030848 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 2.082487 1.278895 -0.666927 2 6 0 2.082647 1.278600 0.666836 3 6 0 0.886905 0.913578 1.509024 4 6 0 -0.259000 0.238543 0.763130 5 6 0 -0.259035 0.238585 -0.763183 6 6 0 0.886562 0.914172 -1.508995 7 6 0 -1.614255 0.358104 1.476144 8 6 0 -2.795884 -0.121327 0.668294 9 6 0 -2.795926 -0.121512 -0.667952 10 6 0 -1.614383 0.357486 -1.476179 11 6 0 -0.031263 -1.048882 -0.000058 12 17 0 1.535158 -1.933951 -0.000040 13 1 0 2.981587 1.566451 -1.206652 14 1 0 2.981942 1.565768 1.206449 15 1 0 1.196042 0.288444 2.358189 16 1 0 0.488285 1.836007 1.957814 17 1 0 0.487642 1.836830 -1.957059 18 1 0 1.195578 0.289663 -2.358661 19 1 0 -1.774800 1.418228 1.728028 20 1 0 -1.569258 -0.164261 2.441335 21 1 0 -3.670707 -0.466608 1.213961 22 1 0 -3.670811 -0.466940 -1.213419 23 1 0 -1.775120 1.417327 -1.729134 24 1 0 -1.569323 -0.165854 -2.440841 25 1 0 -0.811875 -1.795347 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273129 0.7186619 0.6786977 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 808.6977467599 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) = -887.151652674 A.U. after 11 cycles Convg = 0.9888D-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 0.001049652 0.000625146 -0.001524316 2 6 0.001263610 0.001480458 -0.000059086 3 6 -0.000846948 0.000801126 0.001397727 4 6 0.003994373 0.000578335 -0.000715702 5 6 0.003957363 0.000382736 -0.001056497 6 6 -0.001229935 -0.000696599 -0.001143054 7 6 -0.000319481 0.000216220 -0.000725994 8 6 -0.001404397 -0.001275859 0.001504884 9 6 -0.001507242 -0.001741177 0.000705585 10 6 -0.000185832 0.000770345 0.000222959 11 6 -0.006137766 -0.003539739 0.003001077 12 17 0.000012897 0.001839869 -0.001085920 13 1 -0.000292013 0.000048624 0.000073856 14 1 -0.000307115 0.000006504 -0.000018420 15 1 0.000342157 -0.000514155 0.000879113 16 1 -0.000304620 -0.000581693 -0.000555065 17 1 -0.000096747 0.000229180 0.000827561 18 1 0.000208828 -0.001054988 -0.000035990 19 1 -0.000536225 -0.000511433 -0.000141441 20 1 0.000768923 -0.000406303 0.000438960 21 1 -0.000205838 0.000331582 -0.000387386 22 1 -0.000152317 0.000524878 -0.000057959 23 1 -0.000422802 -0.000067482 0.000613317 24 1 0.000695134 -0.000665733 -0.000017675 25 1 0.001656341 0.003220157 -0.002140532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006137766 RMS 0.001414367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002204203 RMS 0.000695945 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= -2.45D-03 DEPred=-2.11D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4752D-01 Trust test= 1.16D+00 RLast= 2.16D-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 0.01845 0.01891 0.02000 0.02083 Eigenvalues --- 0.02753 0.02904 0.03192 0.03810 0.04051 Eigenvalues --- 0.04353 0.04482 0.05707 0.05882 0.05908 Eigenvalues --- 0.05926 0.07962 0.09735 0.09740 0.09811 Eigenvalues --- 0.09928 0.09981 0.10253 0.10322 0.10487 Eigenvalues --- 0.11497 0.11633 0.15441 0.15999 0.15999 Eigenvalues --- 0.16003 0.16025 0.17800 0.18170 0.19637 Eigenvalues --- 0.21773 0.22021 0.22401 0.23437 0.27743 Eigenvalues --- 0.29587 0.29846 0.30568 0.31169 0.31759 Eigenvalues --- 0.32186 0.32289 0.32294 0.32304 0.32316 Eigenvalues --- 0.32322 0.32425 0.32451 0.32534 0.33250 Eigenvalues --- 0.33327 0.33612 0.34138 0.34167 0.34264 Eigenvalues --- 0.34290 0.35379 0.56381 0.57289 RFO step: Lambda=-1.01025299D-03 EMin= 8.52897964D-03 Quartic linear search produced a step of 0.08976. Iteration 1 RMS(Cart)= 0.02598103 RMS(Int)= 0.00036371 Iteration 2 RMS(Cart)= 0.00044088 RMS(Int)= 0.00006351 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52045 -0.00130 0.00050 -0.00353 -0.00298 2.51747 R2 2.84863 -0.00146 0.00038 -0.00655 -0.00614 2.84248 R3 2.05483 0.00025 -0.00030 0.00106 0.00076 2.05559 R4 2.84861 -0.00146 0.00039 -0.00654 -0.00613 2.84248 R5 2.05484 0.00025 -0.00030 0.00105 0.00075 2.05559 R6 2.88152 -0.00032 -0.00051 -0.00111 -0.00164 2.87989 R7 2.07650 0.00018 -0.00064 0.00102 0.00039 2.07689 R8 2.07972 0.00022 -0.00033 0.00119 0.00086 2.08057 R9 2.88431 0.00061 0.00126 0.00551 0.00654 2.89086 R10 2.90268 -0.00188 0.00119 -0.00761 -0.00643 2.89625 R11 2.86079 -0.00220 -0.00206 -0.00922 -0.01120 2.84958 R12 2.88147 -0.00031 -0.00051 -0.00110 -0.00163 2.87985 R13 2.90273 -0.00188 0.00119 -0.00761 -0.00643 2.89629 R14 2.86081 -0.00220 -0.00207 -0.00923 -0.01122 2.84958 R15 2.07973 0.00022 -0.00033 0.00118 0.00085 2.08058 R16 2.07649 0.00018 -0.00064 0.00104 0.00040 2.07689 R17 2.85262 -0.00166 0.00043 -0.00584 -0.00539 2.84723 R18 2.08135 0.00013 -0.00037 0.00083 0.00046 2.08180 R19 2.07568 0.00020 -0.00047 0.00111 0.00063 2.07631 R20 2.52514 -0.00006 0.00025 0.00004 0.00033 2.52547 R21 2.05476 0.00014 -0.00027 0.00069 0.00041 2.05517 R22 2.85262 -0.00165 0.00043 -0.00584 -0.00539 2.84723 R23 2.05475 0.00015 -0.00028 0.00071 0.00043 2.05518 R24 2.08135 0.00013 -0.00037 0.00082 0.00045 2.08180 R25 2.07568 0.00021 -0.00048 0.00112 0.00064 2.07632 R26 3.39994 -0.00210 0.00016 -0.00895 -0.00879 3.39115 R27 2.04105 0.00200 -0.00055 0.00696 0.00640 2.04745 A1 2.16356 0.00055 0.00056 0.00371 0.00407 2.16763 A2 2.09015 -0.00035 -0.00042 -0.00189 -0.00227 2.08788 A3 2.02941 -0.00019 -0.00014 -0.00163 -0.00173 2.02767 A4 2.16356 0.00055 0.00055 0.00372 0.00408 2.16764 A5 2.09012 -0.00035 -0.00042 -0.00187 -0.00225 2.08787 A6 2.02944 -0.00019 -0.00014 -0.00166 -0.00176 2.02768 A7 2.01531 -0.00031 -0.00121 0.00312 0.00165 2.01696 A8 1.92447 -0.00007 -0.00089 -0.00507 -0.00591 1.91856 A9 1.88829 -0.00001 0.00213 -0.00016 0.00205 1.89034 A10 1.91515 0.00009 0.00026 -0.00370 -0.00336 1.91179 A11 1.87374 0.00032 -0.00044 0.00523 0.00482 1.87855 A12 1.83755 0.00001 0.00036 0.00079 0.00113 1.83868 A13 2.08193 -0.00013 0.00055 0.00042 0.00083 2.08277 A14 1.98398 -0.00044 0.00063 -0.00408 -0.00333 1.98064 A15 2.10602 -0.00026 -0.00391 -0.00196 -0.00587 2.10015 A16 2.05349 0.00066 0.00010 0.00732 0.00737 2.06086 A17 2.01855 0.00083 0.00261 0.00281 0.00534 2.02388 A18 2.08187 -0.00013 0.00056 0.00049 0.00092 2.08279 A19 2.05352 0.00067 0.00010 0.00729 0.00733 2.06085 A20 1.98404 -0.00044 0.00062 -0.00411 -0.00339 1.98066 A21 2.10635 -0.00027 -0.00392 -0.00208 -0.00599 2.10036 A22 2.01814 0.00083 0.00262 0.00295 0.00548 2.02362 A23 2.01531 -0.00031 -0.00122 0.00310 0.00162 2.01694 A24 1.88826 -0.00001 0.00214 -0.00015 0.00207 1.89033 A25 1.92447 -0.00007 -0.00089 -0.00504 -0.00588 1.91859 A26 1.87366 0.00033 -0.00044 0.00526 0.00486 1.87851 A27 1.91525 0.00009 0.00026 -0.00374 -0.00340 1.91185 A28 1.83755 0.00001 0.00035 0.00078 0.00111 1.83866 A29 2.00150 -0.00150 0.00098 -0.00677 -0.00598 1.99552 A30 1.88566 -0.00003 -0.00108 -0.00146 -0.00250 1.88317 A31 1.91212 0.00051 0.00022 0.00054 0.00081 1.91293 A32 1.89018 0.00085 -0.00020 0.00737 0.00723 1.89742 A33 1.92974 0.00030 -0.00015 -0.00245 -0.00256 1.92718 A34 1.83668 -0.00002 0.00013 0.00381 0.00392 1.84059 A35 2.13558 0.00086 0.00045 0.00880 0.00914 2.14471 A36 2.05113 -0.00057 0.00014 -0.00587 -0.00568 2.04545 A37 2.09644 -0.00028 -0.00057 -0.00295 -0.00347 2.09297 A38 2.13571 0.00085 0.00045 0.00873 0.00906 2.14477 A39 2.09639 -0.00028 -0.00056 -0.00291 -0.00342 2.09297 A40 2.05105 -0.00057 0.00014 -0.00585 -0.00566 2.04539 A41 2.00154 -0.00150 0.00098 -0.00677 -0.00598 1.99556 A42 1.88584 -0.00003 -0.00108 -0.00154 -0.00257 1.88327 A43 1.91195 0.00052 0.00023 0.00063 0.00091 1.91286 A44 1.89028 0.00085 -0.00020 0.00731 0.00716 1.89744 A45 1.92959 0.00030 -0.00014 -0.00240 -0.00250 1.92709 A46 1.83668 -0.00002 0.00012 0.00380 0.00390 1.84058 A47 2.15234 -0.00042 -0.00045 0.00007 -0.00036 2.15199 A48 2.07037 -0.00162 -0.00221 -0.01764 -0.01987 2.05050 A49 2.15239 -0.00042 -0.00044 0.00008 -0.00033 2.15206 A50 2.07030 -0.00162 -0.00221 -0.01764 -0.01987 2.05043 A51 1.86425 0.00200 0.00267 0.01885 0.02154 1.88578 D1 -0.00006 0.00000 0.00002 0.00009 0.00011 0.00005 D2 -3.12854 -0.00042 0.00183 -0.01747 -0.01568 3.13897 D3 3.12831 0.00043 -0.00179 0.01769 0.01593 -3.13895 D4 -0.00017 0.00000 0.00002 0.00013 0.00014 -0.00003 D5 -0.22835 0.00052 -0.00047 0.03651 0.03611 -0.19224 D6 1.87095 0.00072 -0.00023 0.04523 0.04501 1.91596 D7 -2.41121 0.00069 0.00092 0.04340 0.04437 -2.36684 D8 2.92605 0.00011 0.00128 0.01948 0.02079 2.94684 D9 -1.25784 0.00032 0.00152 0.02819 0.02970 -1.22814 D10 0.74319 0.00029 0.00267 0.02636 0.02905 0.77224 D11 0.22822 -0.00052 0.00045 -0.03656 -0.03617 0.19204 D12 2.41094 -0.00069 -0.00093 -0.04339 -0.04438 2.36656 D13 -1.87120 -0.00072 0.00022 -0.04523 -0.04503 -1.91623 D14 -2.92607 -0.00011 -0.00130 -0.01955 -0.02089 -2.94696 D15 -0.74335 -0.00029 -0.00268 -0.02639 -0.02909 -0.77244 D16 1.25769 -0.00032 -0.00153 -0.02823 -0.02974 1.22795 D17 -0.21659 0.00059 -0.00043 0.03504 0.03460 -0.18199 D18 -2.76109 0.00021 -0.00249 0.02663 0.02416 -2.73693 D19 1.00794 -0.00027 -0.00246 0.03080 0.02826 1.03621 D20 -2.40412 0.00084 0.00152 0.04258 0.04411 -2.36002 D21 1.33456 0.00047 -0.00054 0.03416 0.03367 1.36823 D22 -1.17959 -0.00001 -0.00051 0.03833 0.03777 -1.14182 D23 1.89074 0.00061 0.00120 0.04073 0.04191 1.93266 D24 -0.65376 0.00023 -0.00086 0.03231 0.03148 -0.62228 D25 3.11527 -0.00025 -0.00083 0.03649 0.03557 -3.13234 D26 -0.00043 0.00000 0.00001 0.00017 0.00018 -0.00025 D27 -2.52173 -0.00001 -0.00231 -0.00465 -0.00701 -2.52874 D28 2.52078 0.00001 0.00234 0.00499 0.00740 2.52817 D29 -0.00052 0.00000 0.00002 0.00018 0.00020 -0.00031 D30 2.99262 -0.00017 -0.00118 -0.01713 -0.01836 2.97426 D31 0.88308 -0.00025 -0.00079 -0.02108 -0.02189 0.86119 D32 -1.10903 -0.00048 -0.00047 -0.02508 -0.02559 -1.13462 D33 0.43774 -0.00025 -0.00337 -0.02297 -0.02633 0.41141 D34 -1.67180 -0.00034 -0.00297 -0.02692 -0.02986 -1.70166 D35 2.61928 -0.00057 -0.00266 -0.03091 -0.03356 2.58572 D36 -0.74360 -0.00009 -0.00359 -0.02273 -0.02631 -0.76991 D37 -2.85314 -0.00018 -0.00320 -0.02667 -0.02984 -2.88298 D38 1.43794 -0.00041 -0.00288 -0.03067 -0.03355 1.40439 D39 0.07618 0.00046 -0.00172 0.00290 0.00122 0.07740 D40 2.49978 0.00115 -0.00071 0.01174 0.01104 2.51082 D41 -2.42632 0.00041 -0.00100 0.00951 0.00845 -2.41787 D42 -0.00272 0.00109 0.00000 0.01834 0.01828 0.01556 D43 0.21720 -0.00059 0.00042 -0.03525 -0.03482 0.18238 D44 -1.89003 -0.00061 -0.00122 -0.04096 -0.04217 -1.93220 D45 2.40482 -0.00085 -0.00154 -0.04280 -0.04434 2.36048 D46 2.76177 -0.00021 0.00247 -0.02685 -0.02441 2.73737 D47 0.65454 -0.00024 0.00083 -0.03256 -0.03175 0.62279 D48 -1.33379 -0.00047 0.00052 -0.03439 -0.03393 -1.36772 D49 -1.00742 0.00027 0.00244 -0.03100 -0.02849 -1.03591 D50 -3.11465 0.00024 0.00080 -0.03672 -0.03584 3.13270 D51 1.18020 0.00001 0.00049 -0.03855 -0.03801 1.14219 D52 -0.43690 0.00025 0.00334 0.02267 0.02600 -0.41090 D53 1.67293 0.00034 0.00294 0.02647 0.02938 1.70231 D54 -2.61813 0.00057 0.00262 0.03046 0.03307 -2.58506 D55 -2.99180 0.00016 0.00115 0.01681 0.01799 -2.97381 D56 -0.88198 0.00025 0.00075 0.02061 0.02138 -0.86060 D57 1.11015 0.00048 0.00043 0.02460 0.02507 1.13522 D58 0.74430 0.00009 0.00357 0.02247 0.02603 0.77033 D59 2.85412 0.00018 0.00317 0.02628 0.02941 2.88354 D60 -1.43694 0.00040 0.00285 0.03027 0.03311 -1.40383 D61 -0.07633 -0.00046 0.00176 -0.00274 -0.00101 -0.07734 D62 -2.49987 -0.00114 0.00075 -0.01161 -0.01088 -2.51076 D63 2.42618 -0.00041 0.00103 -0.00938 -0.00830 2.41788 D64 0.00263 -0.00109 0.00002 -0.01826 -0.01817 -0.01554 D65 -0.46041 0.00017 0.00343 0.02341 0.02690 -0.43351 D66 2.69034 0.00032 0.00205 0.02685 0.02894 2.71928 D67 1.64664 -0.00023 0.00255 0.02248 0.02503 1.67167 D68 -1.48580 -0.00008 0.00117 0.02592 0.02706 -1.45874 D69 -2.63266 0.00040 0.00251 0.02989 0.03244 -2.60022 D70 0.51808 0.00055 0.00113 0.03334 0.03448 0.55256 D71 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D72 -3.13219 0.00016 -0.00142 0.00355 0.00211 -3.13008 D73 3.13235 -0.00016 0.00143 -0.00358 -0.00213 3.13022 D74 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D75 0.45994 -0.00017 -0.00343 -0.02326 -0.02674 0.43320 D76 -1.64744 0.00023 -0.00254 -0.02218 -0.02472 -1.67216 D77 2.63189 -0.00039 -0.00249 -0.02958 -0.03211 2.59978 D78 -2.69068 -0.00032 -0.00205 -0.02675 -0.02883 -2.71950 D79 1.48513 0.00008 -0.00116 -0.02567 -0.02680 1.45832 D80 -0.51873 -0.00054 -0.00111 -0.03307 -0.03419 -0.55293 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.094788 0.001800 NO RMS Displacement 0.025962 0.001200 NO Predicted change in Energy=-5.700633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873552 -0.430905 1.392737 2 6 0 1.703535 -1.101033 0.253991 3 6 0 2.666736 -1.063789 -0.900741 4 6 0 4.012493 -0.408792 -0.613684 5 6 0 4.207749 0.360610 0.694028 6 6 0 3.052509 0.456907 1.683254 7 6 0 4.717922 0.113396 -1.870124 8 6 0 5.932459 0.960971 -1.593293 9 6 0 6.103147 1.633066 -0.450852 10 6 0 5.097682 1.608212 0.670993 11 6 0 4.909718 -0.954750 0.468343 12 17 0 4.537169 -2.442913 1.399410 13 1 0 1.129362 -0.513871 2.181749 14 1 0 0.822101 -1.725010 0.123721 15 1 0 2.827555 -2.079970 -1.287267 16 1 0 2.195236 -0.509064 -1.726665 17 1 0 2.705344 1.501715 1.689850 18 1 0 3.422778 0.266982 2.700468 19 1 0 3.991550 0.712670 -2.441852 20 1 0 4.980058 -0.730346 -2.523274 21 1 0 6.685091 1.021686 -2.375993 22 1 0 6.994329 2.239392 -0.306160 23 1 0 4.443108 2.489463 0.578588 24 1 0 5.602503 1.718779 1.640615 25 1 0 5.978511 -0.927405 0.292756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332186 0.000000 3 C 2.507932 1.504177 0.000000 4 C 2.932794 2.561903 1.523970 0.000000 5 C 2.561868 2.932767 2.635701 1.529776 0.000000 6 C 1.504178 2.507928 3.022973 2.635702 1.523949 7 C 4.362678 3.882426 2.555940 1.532629 2.626074 8 C 5.227659 5.054515 3.904386 2.553851 2.926926 9 C 5.054529 5.227685 4.391394 2.926863 2.553904 10 C 3.882515 4.362813 3.939471 2.626087 1.532652 11 C 3.216710 3.216669 2.630066 1.507934 1.507934 12 Cl 3.338126 3.337980 3.269740 2.909550 2.909609 13 H 1.087770 2.095397 3.488219 4.017205 3.529093 14 H 2.095390 1.087769 2.211201 3.529135 4.017172 15 H 3.288155 2.144112 1.099041 2.156532 3.433205 16 H 3.136918 2.124899 1.100991 2.133355 3.265930 17 H 2.124893 3.136815 3.646157 3.265723 2.133308 18 H 2.144134 3.288239 3.912960 3.433371 2.156559 19 H 4.527444 3.973928 2.699252 2.144834 3.162979 20 H 5.007513 4.311173 2.845217 2.164743 3.483917 21 H 6.282058 6.019855 4.761591 3.506391 3.999910 22 H 6.019892 6.282095 5.476549 3.999849 3.506456 23 H 3.974168 4.527946 4.239046 3.163357 2.144933 24 H 4.311341 5.007597 4.777018 3.483756 2.164715 25 H 4.278686 4.278676 3.522909 2.226167 2.226117 6 7 8 9 10 6 C 0.000000 7 C 3.939301 0.000000 8 C 4.391349 1.506692 0.000000 9 C 3.904375 2.498515 1.336419 0.000000 10 C 2.555955 2.972536 2.498552 1.506690 0.000000 11 C 2.630211 2.578013 2.994383 2.994325 2.577823 12 Cl 3.270129 4.154184 4.742313 4.742295 4.154080 13 H 2.211200 5.448752 6.284572 6.023161 4.746913 14 H 3.488212 4.746848 6.023154 6.284604 5.448896 15 H 3.912844 2.953653 4.356765 5.021526 4.752994 16 H 3.646308 2.602303 4.018162 4.635535 4.319237 17 H 1.100995 4.318717 4.635267 4.018075 2.602440 18 H 1.099042 4.753030 5.021603 4.356762 2.953467 19 H 4.238362 1.101643 2.132799 3.044675 3.422766 20 H 4.777017 1.098736 2.152321 3.337960 3.960559 21 H 5.476506 2.225005 1.087548 2.102050 3.485399 22 H 4.761614 3.485380 2.102056 1.087554 2.224969 23 H 2.699136 3.423070 3.044917 2.132813 1.101640 24 H 2.845454 3.960432 3.337859 2.152260 1.098743 25 H 3.522966 2.711162 2.669319 2.669176 2.710771 11 12 13 14 15 11 C 0.000000 12 Cl 1.794522 0.000000 13 H 4.173875 3.993296 0.000000 14 H 4.173808 3.993056 2.407644 0.000000 15 H 2.946810 3.205112 4.167806 2.477646 0.000000 16 H 3.519248 4.358528 4.051149 2.605369 1.749470 17 H 3.519313 4.358902 2.605431 4.051064 4.659038 18 H 2.947202 3.205956 2.477612 4.167875 4.665245 19 H 3.477436 5.001070 5.574425 4.750774 3.238332 20 H 3.000846 4.303079 6.083746 5.028374 2.825326 21 H 3.892107 5.556140 7.348271 6.940285 5.068153 22 H 3.892044 5.556131 6.940317 7.348311 6.081239 23 H 3.477425 5.001094 4.750901 5.574978 5.193376 24 H 3.000322 4.302650 5.028573 6.083822 5.541058 25 H 1.083465 2.366202 5.220493 5.220470 3.708558 16 17 18 19 20 16 H 0.000000 17 H 3.997001 0.000000 18 H 4.659250 1.749463 0.000000 19 H 2.287110 4.398623 5.192840 0.000000 20 H 2.904959 5.282692 5.541413 1.751020 0.000000 21 H 4.787862 5.709632 6.081342 2.712008 2.449172 22 H 5.709916 4.787862 5.068155 3.988576 4.218083 23 H 4.399805 2.287002 3.237726 3.533264 4.503003 24 H 5.283117 2.905697 2.825280 4.502661 4.870690 25 H 4.308856 4.308841 3.708828 3.757119 2.994289 21 22 23 24 25 21 H 0.000000 22 H 2.421290 0.000000 23 H 3.988786 2.711834 0.000000 24 H 4.217947 2.449112 1.751015 0.000000 25 H 3.379414 3.379230 3.756881 2.993392 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 2.064843 1.300692 -0.665668 2 6 0 2.064933 1.300062 0.666518 3 6 0 0.887563 0.897770 1.511805 4 6 0 -0.260289 0.229083 0.764961 5 6 0 -0.260304 0.229699 -0.764815 6 6 0 0.887331 0.899259 -1.511167 7 6 0 -1.607588 0.344234 1.486401 8 6 0 -2.790333 -0.105110 0.668278 9 6 0 -2.790376 -0.104695 -0.668141 10 6 0 -1.607681 0.345010 -1.486134 11 6 0 -0.028519 -1.049316 -0.000444 12 17 0 1.536404 -1.927567 -0.000702 13 1 0 2.960478 1.604025 -1.203319 14 1 0 2.960656 1.602861 1.204324 15 1 0 1.220610 0.247081 2.332521 16 1 0 0.487421 1.800174 1.999386 17 1 0 0.487000 1.802195 -1.997614 18 1 0 1.220241 0.249558 -2.332723 19 1 0 -1.752317 1.399701 1.766869 20 1 0 -1.565942 -0.207900 2.435419 21 1 0 -3.675206 -0.430080 1.210639 22 1 0 -3.675297 -0.429305 -1.210651 23 1 0 -1.752545 1.400509 -1.766395 24 1 0 -1.566030 -0.206933 -2.435271 25 1 0 -0.825402 -1.783396 -0.000804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262093 0.7205600 0.6822656 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 809.7128276016 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 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -887.152427822 A.U. after 10 cycles Convg = 0.9540D-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 0.000144267 0.000040278 0.000241203 2 6 0.000085359 -0.000207269 -0.000174584 3 6 -0.000960868 0.000759499 0.000379736 4 6 0.000620441 0.001087165 -0.000846371 5 6 0.000662961 0.001192228 -0.000686887 6 6 -0.001110312 0.000167840 -0.000614388 7 6 -0.000391341 0.000335266 0.000128025 8 6 -0.000116724 -0.000104875 0.000525609 9 6 -0.000206353 -0.000489752 -0.000124676 10 6 -0.000452277 0.000107618 -0.000256498 11 6 -0.000084396 -0.003322066 0.001965645 12 17 0.000626291 0.000989207 -0.000673695 13 1 -0.000367496 0.000382030 -0.000164007 14 1 -0.000369092 0.000376775 -0.000174213 15 1 0.000258830 -0.000419564 0.000454957 16 1 -0.000046758 -0.000744438 -0.000161578 17 1 0.000085357 -0.000223300 0.000726365 18 1 0.000206966 -0.000633504 0.000092685 19 1 0.000313547 -0.000382836 -0.000347972 20 1 0.000374172 -0.000235639 0.000232299 21 1 -0.000008254 0.000438951 -0.000168188 22 1 -0.000027889 0.000358212 -0.000298710 23 1 0.000424194 0.000067820 0.000417338 24 1 0.000336770 -0.000360481 0.000013378 25 1 0.000002603 0.000820836 -0.000485472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322066 RMS 0.000645057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001302878 RMS 0.000270491 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= -7.75D-04 DEPred=-5.70D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6839D-01 Trust test= 1.36D+00 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00421 0.00850 0.01070 0.01220 0.01559 Eigenvalues --- 0.01629 0.01844 0.01888 0.02002 0.02082 Eigenvalues --- 0.02754 0.02921 0.03206 0.03829 0.04046 Eigenvalues --- 0.04360 0.04533 0.05689 0.05915 0.05920 Eigenvalues --- 0.05927 0.07656 0.09754 0.09791 0.09826 Eigenvalues --- 0.09957 0.09979 0.10232 0.10261 0.10509 Eigenvalues --- 0.11459 0.11635 0.15569 0.15999 0.16000 Eigenvalues --- 0.16016 0.16054 0.17982 0.18265 0.19852 Eigenvalues --- 0.21814 0.22028 0.23171 0.24590 0.27589 Eigenvalues --- 0.29684 0.30617 0.30896 0.31371 0.32063 Eigenvalues --- 0.32210 0.32289 0.32295 0.32305 0.32320 Eigenvalues --- 0.32412 0.32450 0.32587 0.32854 0.33287 Eigenvalues --- 0.33593 0.34103 0.34167 0.34248 0.34288 Eigenvalues --- 0.35187 0.37365 0.56460 0.57464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.43864791D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87764 -0.87764 Iteration 1 RMS(Cart)= 0.04613716 RMS(Int)= 0.00106075 Iteration 2 RMS(Cart)= 0.00133466 RMS(Int)= 0.00023865 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00023865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51747 0.00009 -0.00262 0.00129 -0.00115 2.51632 R2 2.84248 -0.00004 -0.00539 0.00085 -0.00444 2.83805 R3 2.05559 0.00010 0.00066 0.00027 0.00093 2.05652 R4 2.84248 -0.00004 -0.00538 0.00084 -0.00443 2.83805 R5 2.05559 0.00010 0.00066 0.00028 0.00093 2.05652 R6 2.87989 0.00091 -0.00144 0.00437 0.00285 2.88273 R7 2.07689 0.00027 0.00034 0.00119 0.00153 2.07842 R8 2.08057 -0.00024 0.00075 -0.00147 -0.00072 2.07985 R9 2.89086 0.00018 0.00574 0.00004 0.00511 2.89597 R10 2.89625 0.00001 -0.00565 0.00264 -0.00309 2.89316 R11 2.84958 0.00068 -0.00983 0.00526 -0.00441 2.84517 R12 2.87985 0.00091 -0.00143 0.00438 0.00287 2.88271 R13 2.89629 0.00001 -0.00565 0.00261 -0.00311 2.89318 R14 2.84958 0.00068 -0.00985 0.00527 -0.00441 2.84517 R15 2.08058 -0.00024 0.00075 -0.00147 -0.00072 2.07985 R16 2.07689 0.00027 0.00035 0.00118 0.00153 2.07842 R17 2.84723 -0.00010 -0.00473 0.00123 -0.00341 2.84383 R18 2.08180 -0.00023 0.00040 -0.00141 -0.00101 2.08079 R19 2.07631 0.00013 0.00056 0.00050 0.00106 2.07737 R20 2.52547 -0.00046 0.00029 -0.00121 -0.00076 2.52471 R21 2.05517 0.00014 0.00036 0.00057 0.00093 2.05610 R22 2.84723 -0.00009 -0.00473 0.00123 -0.00340 2.84383 R23 2.05518 0.00014 0.00038 0.00055 0.00093 2.05611 R24 2.08180 -0.00023 0.00039 -0.00140 -0.00101 2.08079 R25 2.07632 0.00013 0.00056 0.00049 0.00106 2.07738 R26 3.39115 -0.00130 -0.00771 -0.00606 -0.01377 3.37738 R27 2.04745 0.00011 0.00562 -0.00179 0.00383 2.05128 A1 2.16763 -0.00003 0.00358 0.00072 0.00364 2.17127 A2 2.08788 -0.00004 -0.00199 -0.00042 -0.00213 2.08575 A3 2.02767 0.00007 -0.00152 -0.00027 -0.00151 2.02616 A4 2.16764 -0.00003 0.00358 0.00073 0.00366 2.17129 A5 2.08787 -0.00004 -0.00198 -0.00041 -0.00211 2.08576 A6 2.02768 0.00007 -0.00155 -0.00029 -0.00155 2.02613 A7 2.01696 0.00030 0.00145 0.00365 0.00410 2.02106 A8 1.91856 -0.00010 -0.00519 -0.00368 -0.00860 1.90996 A9 1.89034 -0.00023 0.00180 0.00097 0.00301 1.89335 A10 1.91179 -0.00013 -0.00295 -0.00277 -0.00538 1.90641 A11 1.87855 0.00013 0.00423 0.00324 0.00763 1.88619 A12 1.83868 0.00000 0.00099 -0.00167 -0.00076 1.83792 A13 2.08277 -0.00023 0.00073 0.00028 0.00058 2.08335 A14 1.98064 0.00029 -0.00293 0.00182 -0.00061 1.98004 A15 2.10015 -0.00002 -0.00515 -0.00442 -0.00974 2.09041 A16 2.06086 -0.00004 0.00647 0.00228 0.00848 2.06934 A17 2.02388 -0.00025 0.00468 -0.00200 0.00239 2.02627 A18 2.08279 -0.00023 0.00081 0.00025 0.00064 2.08343 A19 2.06085 -0.00004 0.00643 0.00229 0.00845 2.06930 A20 1.98066 0.00028 -0.00297 0.00181 -0.00066 1.98000 A21 2.10036 -0.00002 -0.00526 -0.00448 -0.00990 2.09046 A22 2.02362 -0.00024 0.00481 -0.00191 0.00261 2.02624 A23 2.01694 0.00030 0.00143 0.00368 0.00410 2.02103 A24 1.89033 -0.00023 0.00182 0.00094 0.00300 1.89333 A25 1.91859 -0.00009 -0.00516 -0.00367 -0.00856 1.91003 A26 1.87851 0.00013 0.00426 0.00325 0.00768 1.88620 A27 1.91185 -0.00013 -0.00298 -0.00280 -0.00545 1.90640 A28 1.83866 0.00000 0.00098 -0.00165 -0.00076 1.83790 A29 1.99552 -0.00002 -0.00525 0.00592 -0.00012 1.99540 A30 1.88317 0.00020 -0.00219 0.00446 0.00243 1.88559 A31 1.91293 -0.00001 0.00072 -0.00206 -0.00109 1.91185 A32 1.89742 -0.00011 0.00635 -0.00368 0.00289 1.90030 A33 1.92718 -0.00002 -0.00224 -0.00282 -0.00483 1.92235 A34 1.84059 -0.00004 0.00344 -0.00231 0.00104 1.84163 A35 2.14471 0.00012 0.00802 0.00295 0.01049 2.15520 A36 2.04545 0.00011 -0.00499 0.00060 -0.00415 2.04130 A37 2.09297 -0.00023 -0.00305 -0.00357 -0.00638 2.08659 A38 2.14477 0.00012 0.00795 0.00293 0.01041 2.15518 A39 2.09297 -0.00023 -0.00300 -0.00358 -0.00635 2.08662 A40 2.04539 0.00011 -0.00497 0.00063 -0.00410 2.04129 A41 1.99556 -0.00003 -0.00525 0.00589 -0.00014 1.99542 A42 1.88327 0.00019 -0.00225 0.00440 0.00230 1.88558 A43 1.91286 -0.00001 0.00080 -0.00205 -0.00099 1.91187 A44 1.89744 -0.00011 0.00628 -0.00366 0.00283 1.90027 A45 1.92709 -0.00001 -0.00219 -0.00278 -0.00473 1.92236 A46 1.84058 -0.00004 0.00342 -0.00229 0.00104 1.84162 A47 2.15199 0.00028 -0.00031 0.00122 0.00095 2.15293 A48 2.05050 -0.00033 -0.01744 -0.00222 -0.01963 2.03087 A49 2.15206 0.00028 -0.00029 0.00117 0.00091 2.15297 A50 2.05043 -0.00033 -0.01744 -0.00214 -0.01955 2.03087 A51 1.88578 0.00013 0.01890 0.00208 0.02100 1.90679 D1 0.00005 0.00000 0.00010 -0.00006 0.00004 0.00009 D2 3.13897 0.00002 -0.01376 0.01361 -0.00021 3.13876 D3 -3.13895 -0.00002 0.01398 -0.01371 0.00034 -3.13861 D4 -0.00003 0.00000 0.00013 -0.00004 0.00009 0.00006 D5 -0.19224 0.00023 0.03169 0.02806 0.05988 -0.13236 D6 1.91596 0.00043 0.03951 0.03545 0.07495 1.99092 D7 -2.36684 0.00025 0.03894 0.03206 0.07116 -2.29568 D8 2.94684 0.00025 0.01825 0.04128 0.05958 3.00643 D9 -1.22814 0.00045 0.02606 0.04867 0.07466 -1.15348 D10 0.77224 0.00027 0.02550 0.04528 0.07087 0.84311 D11 0.19204 -0.00023 -0.03175 -0.02795 -0.05982 0.13222 D12 2.36656 -0.00025 -0.03895 -0.03193 -0.07104 2.29552 D13 -1.91623 -0.00043 -0.03952 -0.03533 -0.07485 -1.99108 D14 -2.94696 -0.00025 -0.01833 -0.04119 -0.05958 -3.00654 D15 -0.77244 -0.00027 -0.02553 -0.04517 -0.07080 -0.84324 D16 1.22795 -0.00045 -0.02610 -0.04857 -0.07461 1.15334 D17 -0.18199 0.00024 0.03037 0.02653 0.05683 -0.12516 D18 -2.73693 0.00022 0.02121 0.01850 0.03981 -2.69712 D19 1.03621 0.00026 0.02480 0.02627 0.05093 1.08714 D20 -2.36002 0.00024 0.03871 0.03099 0.06971 -2.29031 D21 1.36823 0.00022 0.02955 0.02296 0.05269 1.42092 D22 -1.14182 0.00027 0.03315 0.03073 0.06381 -1.07801 D23 1.93266 0.00024 0.03678 0.03263 0.06931 2.00196 D24 -0.62228 0.00022 0.02762 0.02460 0.05229 -0.56999 D25 -3.13234 0.00027 0.03122 0.03237 0.06341 -3.06892 D26 -0.00025 0.00000 0.00016 0.00005 0.00021 -0.00004 D27 -2.52874 -0.00013 -0.00616 -0.00809 -0.01443 -2.54317 D28 2.52817 0.00013 0.00649 0.00825 0.01493 2.54311 D29 -0.00031 0.00000 0.00018 0.00011 0.00029 -0.00002 D30 2.97426 -0.00021 -0.01611 -0.01997 -0.03621 2.93806 D31 0.86119 -0.00019 -0.01921 -0.02234 -0.04158 0.81961 D32 -1.13462 -0.00025 -0.02246 -0.02095 -0.04355 -1.17817 D33 0.41141 -0.00016 -0.02311 -0.02717 -0.05026 0.36116 D34 -1.70166 -0.00015 -0.02621 -0.02954 -0.05563 -1.75729 D35 2.58572 -0.00020 -0.02946 -0.02815 -0.05760 2.52812 D36 -0.76991 -0.00018 -0.02309 -0.02839 -0.05147 -0.82138 D37 -2.88298 -0.00016 -0.02619 -0.03076 -0.05684 -2.93983 D38 1.40439 -0.00022 -0.02944 -0.02937 -0.05881 1.34558 D39 0.07740 0.00039 0.00107 -0.00267 -0.00138 0.07602 D40 2.51082 0.00057 0.00969 -0.00024 0.00968 2.52050 D41 -2.41787 0.00026 0.00742 0.00401 0.01120 -2.40667 D42 0.01556 0.00043 0.01604 0.00644 0.02226 0.03782 D43 0.18238 -0.00024 -0.03056 -0.02663 -0.05713 0.12525 D44 -1.93220 -0.00025 -0.03701 -0.03272 -0.06963 -2.00183 D45 2.36048 -0.00025 -0.03892 -0.03109 -0.07002 2.29046 D46 2.73737 -0.00022 -0.02142 -0.01865 -0.04018 2.69719 D47 0.62279 -0.00022 -0.02787 -0.02474 -0.05268 0.57011 D48 -1.36772 -0.00022 -0.02977 -0.02311 -0.05307 -1.42079 D49 -1.03591 -0.00027 -0.02500 -0.02633 -0.05119 -1.08710 D50 3.13270 -0.00027 -0.03145 -0.03242 -0.06369 3.06900 D51 1.14219 -0.00027 -0.03336 -0.03079 -0.06408 1.07811 D52 -0.41090 0.00016 0.02282 0.02697 0.04977 -0.36113 D53 1.70231 0.00014 0.02578 0.02930 0.05497 1.75727 D54 -2.58506 0.00020 0.02903 0.02790 0.05692 -2.52814 D55 -2.97381 0.00020 0.01579 0.01983 0.03575 -2.93806 D56 -0.86060 0.00019 0.01876 0.02216 0.04095 -0.81965 D57 1.13522 0.00025 0.02200 0.02076 0.04290 1.17812 D58 0.77033 0.00018 0.02285 0.02821 0.05106 0.82138 D59 2.88354 0.00016 0.02582 0.03054 0.05626 2.93979 D60 -1.40383 0.00022 0.02906 0.02914 0.05821 -1.34563 D61 -0.07734 -0.00039 -0.00089 0.00257 0.00146 -0.07588 D62 -2.51076 -0.00057 -0.00955 0.00010 -0.00968 -2.52044 D63 2.41788 -0.00026 -0.00729 -0.00406 -0.01111 2.40676 D64 -0.01554 -0.00043 -0.01595 -0.00652 -0.02225 -0.03779 D65 -0.43351 0.00013 0.02361 0.02850 0.05225 -0.38125 D66 2.71928 0.00018 0.02540 0.03023 0.05571 2.77499 D67 1.67167 0.00028 0.02196 0.03545 0.05740 1.72907 D68 -1.45874 0.00033 0.02375 0.03718 0.06085 -1.39788 D69 -2.60022 0.00017 0.02847 0.02903 0.05763 -2.54260 D70 0.55256 0.00022 0.03026 0.03076 0.06108 0.61364 D71 0.00011 0.00000 -0.00003 -0.00009 -0.00012 -0.00001 D72 -3.13008 0.00005 0.00186 0.00171 0.00350 -3.12658 D73 3.13022 -0.00005 -0.00187 -0.00184 -0.00365 3.12657 D74 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 D75 0.43320 -0.00012 -0.02347 -0.02832 -0.05193 0.38127 D76 -1.67216 -0.00028 -0.02170 -0.03518 -0.05686 -1.72902 D77 2.59978 -0.00016 -0.02818 -0.02881 -0.05711 2.54267 D78 -2.71950 -0.00018 -0.02530 -0.03010 -0.05549 -2.77499 D79 1.45832 -0.00033 -0.02353 -0.03697 -0.06042 1.39790 D80 -0.55293 -0.00022 -0.03001 -0.03060 -0.06067 -0.61359 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.158520 0.001800 NO RMS Displacement 0.046040 0.001200 NO Predicted change in Energy=-4.616166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857181 -0.392691 1.372408 2 6 0 1.687160 -1.062379 0.234114 3 6 0 2.676576 -1.080737 -0.895582 4 6 0 4.019661 -0.415026 -0.612684 5 6 0 4.215294 0.355720 0.697346 6 6 0 3.063270 0.442616 1.693506 7 6 0 4.725574 0.092318 -1.872934 8 6 0 5.904565 0.988343 -1.604961 9 6 0 6.075150 1.660281 -0.462882 10 6 0 5.108149 1.599389 0.688593 11 6 0 4.910738 -0.960399 0.471467 12 17 0 4.536227 -2.441623 1.398789 13 1 0 1.087766 -0.437594 2.140720 14 1 0 0.780859 -1.646343 0.086064 15 1 0 2.847224 -2.119037 -1.215709 16 1 0 2.223429 -0.579604 -1.764412 17 1 0 2.750146 1.495497 1.762355 18 1 0 3.431623 0.183097 2.696821 19 1 0 3.989014 0.643928 -2.477618 20 1 0 5.032870 -0.762745 -2.491716 21 1 0 6.637938 1.090214 -2.402219 22 1 0 6.945554 2.301977 -0.342610 23 1 0 4.456750 2.486475 0.654069 24 1 0 5.650284 1.669565 1.642338 25 1 0 5.979197 -0.915243 0.285339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331579 0.000000 3 C 2.507706 1.501830 0.000000 4 C 2.935542 2.564506 1.525476 0.000000 5 C 2.564473 2.935481 2.639787 1.532482 0.000000 6 C 1.501829 2.507691 3.028780 2.639839 1.525466 7 C 4.358343 3.873621 2.555321 1.530993 2.633648 8 C 5.210882 5.037277 3.899259 2.550867 2.924801 9 C 5.037285 5.210867 4.387563 2.924786 2.550896 10 C 3.873600 4.358294 3.950345 2.633628 1.531006 11 C 3.233913 3.233913 2.621981 1.505601 1.505601 12 Cl 3.372848 3.372827 3.251838 2.901716 2.901749 13 H 1.088264 2.093985 3.486700 4.022157 3.534700 14 H 2.093990 1.088262 2.208458 3.534718 4.022098 15 H 3.264782 2.136413 1.099850 2.154507 3.414062 16 H 3.163655 2.124798 1.100611 2.140097 3.301910 17 H 2.124782 3.163572 3.702299 3.301906 2.140092 18 H 2.136461 3.264856 3.882361 3.414142 2.154493 19 H 4.521282 3.945062 2.683245 2.144832 3.196039 20 H 5.015316 4.325934 2.863719 2.162929 3.476997 21 H 6.269167 6.007838 4.761866 3.510493 4.001998 22 H 6.007833 6.269147 5.474733 4.001987 3.510519 23 H 3.945043 4.521212 4.277316 3.196001 2.144829 24 H 4.325897 5.015273 4.779972 3.477007 2.162960 25 H 4.294857 4.294864 3.511305 2.212791 2.212792 6 7 8 9 10 6 C 0.000000 7 C 3.950374 0.000000 8 C 4.387557 1.504889 0.000000 9 C 3.899248 2.503619 1.336018 0.000000 10 C 2.555289 2.996506 2.503607 1.504890 0.000000 11 C 2.622016 2.576571 3.016097 3.016095 2.576554 12 Cl 3.251968 4.142569 4.760202 4.760222 4.142613 13 H 2.208480 5.442781 6.266177 6.004483 4.735129 14 H 3.486692 4.735124 6.004457 6.266149 5.442725 15 H 3.882303 2.974934 4.376604 5.026878 4.750247 16 H 3.702359 2.593065 4.004329 4.641855 4.368851 17 H 1.100611 4.368816 4.641808 4.004308 2.593055 18 H 1.099852 4.750285 5.026847 4.376532 2.974828 19 H 4.277360 1.101108 2.132953 3.073125 3.491456 20 H 4.779990 1.099297 2.147672 3.327697 3.962286 21 H 5.474724 2.221053 1.088041 2.098269 3.486063 22 H 4.761840 3.486086 2.098291 1.088045 2.221050 23 H 2.683202 3.491418 3.073074 2.132931 1.101106 24 H 2.863680 3.962314 3.327713 2.147685 1.099302 25 H 3.511317 2.691633 2.683736 2.683722 2.691600 11 12 13 14 15 11 C 0.000000 12 Cl 1.787234 0.000000 13 H 4.204146 4.056905 0.000000 14 H 4.204160 4.056909 2.403513 0.000000 15 H 2.906389 3.129280 4.145909 2.487553 0.000000 16 H 3.516503 4.338432 4.069392 2.577442 1.749300 17 H 3.516529 4.338568 2.577500 4.069300 4.684351 18 H 2.906469 3.129567 2.487603 4.146016 4.577033 19 H 3.481458 4.984636 5.560214 4.702135 3.245008 20 H 2.972278 4.266299 6.093360 5.050277 2.871371 21 H 3.930179 5.598100 7.333273 6.927170 5.106527 22 H 3.930178 5.598130 6.927182 7.333243 6.091304 23 H 3.481435 4.984683 4.702165 5.560125 5.224690 24 H 2.972302 4.266416 5.050254 6.093319 5.511723 25 H 1.085489 2.377345 5.253255 5.253279 3.675802 16 17 18 19 20 16 H 0.000000 17 H 4.125720 0.000000 18 H 4.684447 1.749294 0.000000 19 H 2.263401 4.498593 5.224736 0.000000 20 H 2.907830 5.329879 5.511762 1.751732 0.000000 21 H 4.762666 5.711642 6.091266 2.687314 2.453102 22 H 5.711698 4.762639 5.106418 4.006060 4.203515 23 H 4.498623 2.263367 3.244883 3.663498 4.559091 24 H 5.329920 2.907835 2.871233 4.559144 4.836087 25 H 4.291845 4.291854 3.675831 3.745100 2.937826 21 22 23 24 25 21 H 0.000000 22 H 2.409354 0.000000 23 H 4.005998 2.687295 0.000000 24 H 4.203517 2.453097 1.751725 0.000000 25 H 3.417421 3.417407 3.745062 2.937833 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 2.041637 1.342507 -0.665043 2 6 0 2.041635 1.341738 0.666535 3 6 0 0.892973 0.876571 1.514880 4 6 0 -0.260044 0.215240 0.766369 5 6 0 -0.260029 0.216166 -0.766113 6 6 0 0.892920 0.878413 -1.513899 7 6 0 -1.600669 0.318768 1.498454 8 6 0 -2.792515 -0.074295 0.667975 9 6 0 -2.792526 -0.073508 -0.668042 10 6 0 -1.600681 0.320552 -1.498052 11 6 0 -0.020879 -1.058075 -0.000640 12 17 0 1.541310 -1.926276 -0.001087 13 1 0 2.920704 1.695386 -1.200801 14 1 0 2.920674 1.694046 1.202712 15 1 0 1.264481 0.188752 2.288545 16 1 0 0.491842 1.742015 2.063921 17 1 0 0.491760 1.744567 -2.061798 18 1 0 1.264311 0.191568 -2.288487 19 1 0 -1.727115 1.360305 1.832592 20 1 0 -1.564955 -0.282777 2.417868 21 1 0 -3.695620 -0.357863 1.204468 22 1 0 -3.695629 -0.356435 -1.204885 23 1 0 -1.727146 1.362497 -1.830905 24 1 0 -1.564985 -0.279852 -2.418218 25 1 0 -0.831528 -1.779972 -0.001082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189244 0.7209572 0.6830855 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 809.7132336624 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) = -887.153029973 A.U. after 11 cycles Convg = 0.4895D-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 -0.000717166 -0.000028423 0.000340660 2 6 -0.000760619 -0.000212808 0.000022053 3 6 -0.000088015 -0.000208294 -0.000256255 4 6 -0.002263070 0.000830137 -0.000915535 5 6 -0.002076046 0.001500147 0.000199829 6 6 -0.000003188 0.000123377 0.000316854 7 6 -0.000194787 -0.000010927 0.000832276 8 6 0.000622749 0.000359461 -0.000157184 9 6 0.000585999 0.000230252 -0.000368667 10 6 -0.000368903 -0.000693382 -0.000328543 11 6 0.003975500 -0.000329356 -0.000401825 12 17 0.000574741 -0.000293017 0.000088899 13 1 -0.000035761 0.000347086 -0.000173452 14 1 -0.000041292 0.000321303 -0.000207552 15 1 0.000190198 -0.000125779 -0.000001349 16 1 0.000061994 -0.000395640 0.000191092 17 1 0.000069972 -0.000367271 0.000237903 18 1 0.000197949 -0.000088526 0.000065218 19 1 0.000521220 -0.000054331 -0.000402586 20 1 -0.000015944 -0.000130971 0.000047026 21 1 -0.000163561 0.000209223 -0.000068417 22 1 -0.000171672 0.000180370 -0.000115246 23 1 0.000597355 0.000253323 0.000119641 24 1 -0.000010291 -0.000105762 0.000091504 25 1 -0.000487364 -0.001310190 0.000843657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975500 RMS 0.000714510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001968254 RMS 0.000392210 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= -6.02D-04 DEPred=-4.62D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 4.57D-01 DXNew= 1.2923D+00 1.3698D+00 Trust test= 1.30D+00 RLast= 4.57D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00249 0.00838 0.01071 0.01220 0.01554 Eigenvalues --- 0.01626 0.01840 0.01881 0.02002 0.02079 Eigenvalues --- 0.02758 0.02924 0.03207 0.03828 0.04113 Eigenvalues --- 0.04334 0.04561 0.05705 0.05898 0.05904 Eigenvalues --- 0.05919 0.08117 0.09759 0.09833 0.09852 Eigenvalues --- 0.10021 0.10056 0.10228 0.10253 0.10586 Eigenvalues --- 0.11453 0.11680 0.15586 0.15998 0.16000 Eigenvalues --- 0.16015 0.16060 0.18238 0.18447 0.19979 Eigenvalues --- 0.21875 0.22022 0.23254 0.24966 0.27656 Eigenvalues --- 0.29825 0.30679 0.31007 0.31367 0.32126 Eigenvalues --- 0.32209 0.32289 0.32295 0.32311 0.32321 Eigenvalues --- 0.32414 0.32450 0.32683 0.32803 0.33333 Eigenvalues --- 0.33594 0.34128 0.34167 0.34257 0.34289 Eigenvalues --- 0.35118 0.38247 0.56509 0.57483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.55057404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91624 -1.52503 0.60879 Iteration 1 RMS(Cart)= 0.03710064 RMS(Int)= 0.00065752 Iteration 2 RMS(Cart)= 0.00087023 RMS(Int)= 0.00015505 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51632 0.00034 0.00076 -0.00021 0.00067 2.51699 R2 2.83805 0.00058 -0.00033 -0.00001 -0.00027 2.83777 R3 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R4 2.83805 0.00058 -0.00033 -0.00002 -0.00028 2.83777 R5 2.05652 -0.00011 0.00040 -0.00038 0.00002 2.05654 R6 2.88273 0.00071 0.00360 -0.00214 0.00141 2.88414 R7 2.07842 0.00015 0.00117 0.00029 0.00145 2.07987 R8 2.07985 -0.00036 -0.00118 -0.00023 -0.00141 2.07844 R9 2.89597 0.00017 0.00070 0.00071 0.00103 2.89700 R10 2.89316 0.00036 0.00109 -0.00262 -0.00158 2.89158 R11 2.84517 0.00197 0.00278 0.00270 0.00556 2.85073 R12 2.88271 0.00072 0.00362 -0.00214 0.00142 2.88414 R13 2.89318 0.00035 0.00107 -0.00262 -0.00160 2.89158 R14 2.84517 0.00197 0.00279 0.00267 0.00555 2.85072 R15 2.07985 -0.00036 -0.00118 -0.00023 -0.00141 2.07844 R16 2.07842 0.00015 0.00116 0.00029 0.00145 2.07987 R17 2.84383 0.00056 0.00016 -0.00026 -0.00004 2.84378 R18 2.08079 -0.00015 -0.00121 0.00067 -0.00053 2.08026 R19 2.07737 0.00007 0.00059 0.00056 0.00115 2.07852 R20 2.52471 -0.00018 -0.00089 0.00060 -0.00020 2.52451 R21 2.05610 -0.00004 0.00060 -0.00037 0.00023 2.05633 R22 2.84383 0.00056 0.00016 -0.00026 -0.00005 2.84378 R23 2.05611 -0.00004 0.00059 -0.00036 0.00023 2.05634 R24 2.08079 -0.00015 -0.00120 0.00067 -0.00053 2.08026 R25 2.07738 0.00007 0.00058 0.00056 0.00113 2.07851 R26 3.37738 0.00017 -0.00727 0.00203 -0.00523 3.37215 R27 2.05128 -0.00068 -0.00039 0.00015 -0.00025 2.05103 A1 2.17127 -0.00024 0.00086 0.00163 0.00206 2.17333 A2 2.08575 0.00021 -0.00057 0.00077 0.00044 2.08619 A3 2.02616 0.00003 -0.00033 -0.00242 -0.00250 2.02366 A4 2.17129 -0.00024 0.00087 0.00162 0.00206 2.17336 A5 2.08576 0.00021 -0.00056 0.00075 0.00044 2.08620 A6 2.02613 0.00003 -0.00035 -0.00239 -0.00250 2.02363 A7 2.02106 0.00045 0.00275 -0.00062 0.00149 2.02255 A8 1.90996 0.00012 -0.00428 0.00432 0.00027 1.91023 A9 1.89335 -0.00036 0.00151 -0.00315 -0.00146 1.89189 A10 1.90641 -0.00021 -0.00289 0.00151 -0.00117 1.90523 A11 1.88619 -0.00005 0.00406 -0.00218 0.00206 1.88825 A12 1.83792 0.00001 -0.00139 0.00002 -0.00145 1.83647 A13 2.08335 -0.00019 0.00003 0.00177 0.00153 2.08488 A14 1.98004 0.00042 0.00147 0.00077 0.00252 1.98255 A15 2.09041 0.00061 -0.00535 0.00042 -0.00511 2.08529 A16 2.06934 -0.00023 0.00328 0.00148 0.00460 2.07394 A17 2.02627 -0.00111 -0.00106 -0.00557 -0.00676 2.01951 A18 2.08343 -0.00020 0.00002 0.00173 0.00149 2.08491 A19 2.06930 -0.00023 0.00328 0.00150 0.00462 2.07392 A20 1.98000 0.00043 0.00145 0.00079 0.00252 1.98252 A21 2.09046 0.00060 -0.00542 0.00038 -0.00522 2.08525 A22 2.02624 -0.00111 -0.00094 -0.00557 -0.00664 2.01960 A23 2.02103 0.00045 0.00276 -0.00060 0.00151 2.02255 A24 1.89333 -0.00036 0.00149 -0.00311 -0.00144 1.89189 A25 1.91003 0.00011 -0.00426 0.00426 0.00022 1.91025 A26 1.88620 -0.00005 0.00408 -0.00220 0.00207 1.88826 A27 1.90640 -0.00021 -0.00292 0.00153 -0.00119 1.90521 A28 1.83790 0.00001 -0.00138 0.00003 -0.00143 1.83647 A29 1.99540 0.00050 0.00354 -0.00001 0.00306 1.99846 A30 1.88559 0.00029 0.00375 0.00319 0.00703 1.89262 A31 1.91185 -0.00023 -0.00149 -0.00136 -0.00267 1.90918 A32 1.90030 -0.00045 -0.00176 -0.00128 -0.00295 1.89735 A33 1.92235 -0.00009 -0.00287 0.00039 -0.00231 1.92004 A34 1.84163 -0.00006 -0.00143 -0.00095 -0.00245 1.83918 A35 2.15520 -0.00023 0.00405 0.00115 0.00489 2.16010 A36 2.04130 0.00012 -0.00034 -0.00298 -0.00318 2.03812 A37 2.08659 0.00011 -0.00373 0.00179 -0.00180 2.08479 A38 2.15518 -0.00023 0.00402 0.00116 0.00488 2.16007 A39 2.08662 0.00011 -0.00374 0.00177 -0.00182 2.08480 A40 2.04129 0.00012 -0.00031 -0.00298 -0.00315 2.03814 A41 1.99542 0.00049 0.00352 -0.00001 0.00304 1.99846 A42 1.88558 0.00029 0.00367 0.00321 0.00698 1.89256 A43 1.91187 -0.00023 -0.00146 -0.00137 -0.00265 1.90922 A44 1.90027 -0.00045 -0.00176 -0.00128 -0.00296 1.89732 A45 1.92236 -0.00009 -0.00282 0.00038 -0.00227 1.92009 A46 1.84162 -0.00006 -0.00142 -0.00094 -0.00243 1.83919 A47 2.15293 0.00024 0.00108 -0.00342 -0.00232 2.15061 A48 2.03087 0.00096 -0.00589 0.00803 0.00225 2.03313 A49 2.15297 0.00024 0.00104 -0.00342 -0.00237 2.15060 A50 2.03087 0.00096 -0.00582 0.00796 0.00225 2.03313 A51 1.90679 -0.00115 0.00613 -0.00505 0.00101 1.90780 D1 0.00009 0.00000 -0.00003 -0.00002 -0.00005 0.00004 D2 3.13876 0.00011 0.00935 -0.00783 0.00151 3.14027 D3 -3.13861 -0.00011 -0.00939 0.00779 -0.00159 -3.14020 D4 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00003 D5 -0.13236 0.00013 0.03288 0.02451 0.05738 -0.07498 D6 1.99092 0.00010 0.04127 0.01881 0.06002 2.05093 D7 -2.29568 -0.00002 0.03819 0.01941 0.05766 -2.23802 D8 3.00643 0.00024 0.04193 0.01694 0.05888 3.06531 D9 -1.15348 0.00021 0.05033 0.01124 0.06151 -1.09197 D10 0.84311 0.00009 0.04725 0.01185 0.05916 0.90226 D11 0.13222 -0.00013 -0.03279 -0.02447 -0.05726 0.07496 D12 2.29552 0.00002 -0.03807 -0.01937 -0.05750 2.23802 D13 -1.99108 -0.00010 -0.04117 -0.01876 -0.05986 -2.05095 D14 -3.00654 -0.00024 -0.04187 -0.01690 -0.05878 -3.06532 D15 -0.84324 -0.00009 -0.04716 -0.01180 -0.05902 -0.90225 D16 1.15334 -0.00021 -0.05025 -0.01119 -0.06138 1.09196 D17 -0.12516 0.00012 0.03100 0.02316 0.05419 -0.07097 D18 -2.69712 0.00018 0.02176 0.01585 0.03766 -2.65946 D19 1.08714 0.00073 0.02946 0.02453 0.05395 1.14108 D20 -2.29031 -0.00020 0.03701 0.01660 0.05368 -2.23663 D21 1.42092 -0.00013 0.02778 0.00928 0.03716 1.45807 D22 -1.07801 0.00041 0.03547 0.01796 0.05344 -1.02457 D23 2.00196 -0.00008 0.03799 0.01695 0.05491 2.05687 D24 -0.56999 -0.00001 0.02875 0.00963 0.03838 -0.53162 D25 -3.06892 0.00053 0.03644 0.01831 0.05466 -3.01426 D26 -0.00004 0.00000 0.00009 0.00002 0.00011 0.00007 D27 -2.54317 -0.00014 -0.00895 -0.00746 -0.01650 -2.55967 D28 2.54311 0.00014 0.00918 0.00749 0.01675 2.55986 D29 -0.00002 0.00000 0.00014 0.00000 0.00014 0.00012 D30 2.93806 -0.00011 -0.02200 -0.00007 -0.02213 2.91592 D31 0.81961 -0.00007 -0.02477 -0.00074 -0.02554 0.79408 D32 -1.17817 -0.00004 -0.02432 -0.00063 -0.02503 -1.20320 D33 0.36116 -0.00005 -0.03002 -0.00742 -0.03747 0.32369 D34 -1.75729 -0.00001 -0.03279 -0.00810 -0.04087 -1.79816 D35 2.52812 0.00002 -0.03234 -0.00798 -0.04037 2.48775 D36 -0.82138 0.00001 -0.03114 -0.00620 -0.03730 -0.85869 D37 -2.93983 0.00005 -0.03392 -0.00687 -0.04071 -2.98054 D38 1.34558 0.00008 -0.03347 -0.00676 -0.04020 1.30537 D39 0.07602 0.00021 -0.00201 -0.00571 -0.00756 0.06846 D40 2.52050 -0.00013 0.00215 -0.00797 -0.00554 2.51497 D41 -2.40667 0.00020 0.00511 0.00090 0.00579 -2.40087 D42 0.03782 -0.00013 0.00927 -0.00136 0.00782 0.04564 D43 0.12525 -0.00012 -0.03114 -0.02320 -0.05437 0.07089 D44 -2.00183 0.00008 -0.03812 -0.01703 -0.05512 -2.05695 D45 2.29046 0.00020 -0.03716 -0.01669 -0.05392 2.23654 D46 2.69719 -0.00019 -0.02195 -0.01587 -0.03787 2.65932 D47 0.57011 0.00001 -0.02893 -0.00970 -0.03863 0.53148 D48 -1.42079 0.00013 -0.02797 -0.00936 -0.03742 -1.45821 D49 -1.08710 -0.00073 -0.02956 -0.02455 -0.05407 -1.14117 D50 3.06900 -0.00053 -0.03654 -0.01838 -0.05483 3.01418 D51 1.07811 -0.00041 -0.03557 -0.01804 -0.05362 1.02449 D52 -0.36113 0.00005 0.02977 0.00744 0.03724 -0.32390 D53 1.75727 0.00001 0.03248 0.00813 0.04058 1.79786 D54 -2.52814 -0.00002 0.03201 0.00803 0.04009 -2.48806 D55 -2.93806 0.00011 0.02180 0.00009 0.02196 -2.91610 D56 -0.81965 0.00007 0.02451 0.00077 0.02530 -0.79435 D57 1.17812 0.00004 0.02405 0.00068 0.02481 1.20292 D58 0.82138 -0.00001 0.03093 0.00624 0.03713 0.85852 D59 2.93979 -0.00005 0.03364 0.00692 0.04048 2.98027 D60 -1.34563 -0.00008 0.03317 0.00683 0.03998 -1.30564 D61 -0.07588 -0.00021 0.00196 0.00567 0.00747 -0.06841 D62 -2.52044 0.00012 -0.00224 0.00806 0.00553 -2.51491 D63 2.40676 -0.00021 -0.00513 -0.00093 -0.00584 2.40092 D64 -0.03779 0.00013 -0.00933 0.00146 -0.00778 -0.04557 D65 -0.38125 0.00007 0.03150 0.00788 0.03942 -0.34183 D66 2.77499 0.00005 0.03343 0.01180 0.04525 2.82023 D67 1.72907 0.00044 0.03735 0.01103 0.04836 1.77742 D68 -1.39788 0.00042 0.03928 0.01495 0.05418 -1.34370 D69 -2.54260 0.00007 0.03305 0.00938 0.04251 -2.50009 D70 0.61364 0.00005 0.03498 0.01330 0.04833 0.66197 D71 -0.00001 0.00000 -0.00009 0.00004 -0.00005 -0.00007 D72 -3.12658 -0.00002 0.00192 0.00406 0.00596 -3.12062 D73 3.12657 0.00002 -0.00204 -0.00402 -0.00603 3.12054 D74 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00002 D75 0.38127 -0.00007 -0.03130 -0.00793 -0.03928 0.34199 D76 -1.72902 -0.00044 -0.03705 -0.01111 -0.04813 -1.77716 D77 2.54267 -0.00007 -0.03278 -0.00947 -0.04232 2.50034 D78 -2.77499 -0.00005 -0.03329 -0.01182 -0.04513 -2.82012 D79 1.39790 -0.00042 -0.03904 -0.01500 -0.05399 1.34392 D80 -0.61359 -0.00005 -0.03477 -0.01335 -0.04818 -0.66177 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.131673 0.001800 NO RMS Displacement 0.037046 0.001200 NO Predicted change in Energy=-1.588752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841464 -0.360986 1.356323 2 6 0 1.671377 -1.030819 0.217709 3 6 0 2.683913 -1.098723 -0.889182 4 6 0 4.021929 -0.419336 -0.610802 5 6 0 4.217670 0.351684 0.699690 6 6 0 3.071364 0.427163 1.704493 7 6 0 4.730267 0.078359 -1.872524 8 6 0 5.883570 1.009990 -1.614496 9 6 0 6.054119 1.681897 -0.472517 10 6 0 5.114299 1.591622 0.699323 11 6 0 4.919894 -0.963912 0.472157 12 17 0 4.548347 -2.443392 1.398119 13 1 0 1.052366 -0.367915 2.105731 14 1 0 0.745277 -1.577228 0.050034 15 1 0 2.862134 -2.150828 -1.158761 16 1 0 2.246606 -0.640339 -1.788265 17 1 0 2.785720 1.482900 1.820817 18 1 0 3.437824 0.116160 2.694616 19 1 0 3.992635 0.596176 -2.504647 20 1 0 5.068454 -0.783987 -2.465632 21 1 0 6.597157 1.142984 -2.425181 22 1 0 6.904317 2.353054 -0.368504 23 1 0 4.472054 2.485651 0.706546 24 1 0 5.681538 1.632362 1.640791 25 1 0 5.987903 -0.916537 0.284764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331933 0.000000 3 C 2.509236 1.501681 0.000000 4 C 2.937246 2.566211 1.526220 0.000000 5 C 2.566208 2.937215 2.642083 1.533028 0.000000 6 C 1.501684 2.509224 3.034072 2.642107 1.526220 7 C 4.354728 3.867320 2.557352 1.530159 2.636996 8 C 5.200381 5.026375 3.900071 2.552662 2.926439 9 C 5.026379 5.200353 4.389048 2.926448 2.552661 10 C 3.867270 4.354637 3.958292 2.636978 1.530159 11 C 3.259141 3.259154 2.621264 1.508543 1.508536 12 Cl 3.415461 3.415507 3.242837 2.899945 2.899932 13 H 1.088273 2.094575 3.487912 4.024985 3.537503 14 H 2.094579 1.088273 2.206672 3.537494 4.024956 15 H 3.251299 2.137052 1.100618 2.154866 3.399101 16 H 3.182861 2.123039 1.099865 2.141736 3.325526 17 H 2.123038 3.182844 3.744227 3.325581 2.141742 18 H 2.137069 3.251302 3.858487 3.399077 2.154846 19 H 4.522254 3.930213 2.682380 2.149133 3.221520 20 H 5.019933 4.336056 2.875811 2.160689 3.468839 21 H 6.259258 5.997799 4.764244 3.516336 4.006611 22 H 5.997793 6.259225 5.477013 4.006621 3.516331 23 H 3.930083 4.521981 4.311789 3.221330 2.149086 24 H 4.335958 5.019869 4.779680 3.468925 2.160721 25 H 4.318545 4.318559 3.511081 2.216822 2.216816 6 7 8 9 10 6 C 0.000000 7 C 3.958368 0.000000 8 C 4.389064 1.504866 0.000000 9 C 3.900072 2.506778 1.335913 0.000000 10 C 2.557326 3.008628 2.506757 1.504866 0.000000 11 C 2.621222 2.572900 3.029700 3.029716 2.572965 12 Cl 3.242751 4.133937 4.773314 4.773326 4.134000 13 H 2.206693 5.436233 6.251340 5.988876 4.724095 14 H 3.487908 4.724124 5.988858 6.251301 5.436133 15 H 3.858503 2.994771 4.396310 5.034827 4.746646 16 H 3.744215 2.586929 3.997660 4.649852 4.403794 17 H 1.099865 4.403949 4.649914 3.997676 2.586861 18 H 1.100617 4.746641 5.034784 4.396278 2.994787 19 H 4.312095 1.100825 2.130551 3.091611 3.537579 20 H 4.779665 1.099904 2.146439 3.320335 3.957595 21 H 5.477027 2.219039 1.088165 2.097192 3.487502 22 H 4.764232 3.487521 2.097198 1.088166 2.219053 23 H 2.682387 3.537418 3.091471 2.130526 1.100826 24 H 2.875687 3.957679 3.320401 2.146472 1.099902 25 H 3.511035 2.688003 2.707320 2.707345 2.688104 11 12 13 14 15 11 C 0.000000 12 Cl 1.784465 0.000000 13 H 4.240466 4.126767 0.000000 14 H 4.240492 4.126853 2.404711 0.000000 15 H 2.881500 3.076775 4.136538 2.504254 0.000000 16 H 3.515775 4.324587 4.082111 2.551684 1.748350 17 H 3.515746 4.324500 2.551707 4.082091 4.699756 18 H 2.881390 3.076601 2.504301 4.136567 4.507679 19 H 3.486409 4.977889 5.552498 4.668555 3.261207 20 H 2.947041 4.237064 6.099135 5.064353 2.905859 21 H 3.955602 5.628263 7.318244 6.911638 5.138425 22 H 3.955617 5.628272 6.911645 7.318201 6.103171 23 H 3.486399 4.977907 4.668493 5.552194 5.250538 24 H 2.947277 4.237309 5.064239 6.099070 5.486261 25 H 1.085359 2.375536 5.289275 5.289304 3.657550 16 17 18 19 20 16 H 0.000000 17 H 4.221878 0.000000 18 H 4.699735 1.748354 0.000000 19 H 2.256277 4.577397 5.250768 0.000000 20 H 2.905562 5.359412 5.486108 1.750360 0.000000 21 H 4.744808 5.715864 6.103120 2.662490 2.460038 22 H 5.715802 4.744801 5.138382 4.015921 4.196351 23 H 4.576954 2.256287 3.261370 3.756557 4.594446 24 H 5.359324 2.905256 2.905799 4.594642 4.803887 25 H 4.286145 4.286109 3.657424 3.748361 2.903039 21 22 23 24 25 21 H 0.000000 22 H 2.405938 0.000000 23 H 4.015785 2.662559 0.000000 24 H 4.196425 2.460051 1.750362 0.000000 25 H 3.457834 3.457860 3.748410 2.903369 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 2.024765 1.379931 -0.665777 2 6 0 2.024719 1.379809 0.666156 3 6 0 0.902158 0.859511 1.517153 4 6 0 -0.256719 0.209168 0.766549 5 6 0 -0.256697 0.209370 -0.766479 6 6 0 0.902224 0.859822 -1.516920 7 6 0 -1.593942 0.303298 1.504357 8 6 0 -2.794415 -0.048615 0.667911 9 6 0 -2.794400 -0.048404 -0.668002 10 6 0 -1.593905 0.303858 -1.504270 11 6 0 -0.020830 -1.068428 -0.000137 12 17 0 1.539266 -1.934694 -0.000248 13 1 0 2.884465 1.776936 -1.202097 14 1 0 2.884369 1.776740 1.202614 15 1 0 1.301235 0.145859 2.253901 16 1 0 0.501337 1.693924 2.111125 17 1 0 0.501456 1.694357 -2.110754 18 1 0 1.301290 0.146277 -2.253778 19 1 0 -1.713491 1.331627 1.878606 20 1 0 -1.561284 -0.331757 2.401813 21 1 0 -3.709086 -0.296204 1.202869 22 1 0 -3.709050 -0.295839 -1.203068 23 1 0 -1.713408 1.332400 -1.877950 24 1 0 -1.561255 -0.330703 -2.402073 25 1 0 -0.831842 -1.789722 -0.000246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081370 0.7219519 0.6822525 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 809.1097053939 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) = -887.153295989 A.U. after 11 cycles Convg = 0.4324D-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 -0.000412283 -0.000293751 0.000056204 2 6 -0.000376306 -0.000142656 0.000316278 3 6 0.000170989 -0.000272982 -0.000378078 4 6 -0.001259874 -0.000301346 -0.000143203 5 6 -0.001146012 0.000143034 0.000600369 6 6 0.000278872 0.000167103 0.000370766 7 6 0.000093656 0.000119307 0.000441214 8 6 0.000439015 0.000390634 0.000006342 9 6 0.000370369 0.000129961 -0.000434377 10 6 -0.000023402 -0.000332620 -0.000327110 11 6 0.002502383 0.001768264 -0.001413279 12 17 -0.000106977 -0.000824876 0.000501310 13 1 -0.000042068 0.000133022 -0.000140208 14 1 -0.000026832 0.000190652 -0.000038136 15 1 -0.000021749 0.000178814 0.000177940 16 1 0.000005642 -0.000073090 0.000051070 17 1 0.000003766 -0.000080953 0.000038202 18 1 -0.000084471 -0.000061856 -0.000230522 19 1 0.000189639 0.000067532 -0.000121487 20 1 -0.000098599 0.000015719 0.000065916 21 1 -0.000106029 0.000024818 -0.000007576 22 1 -0.000106231 0.000032747 0.000004323 23 1 0.000202937 0.000114951 -0.000040491 24 1 -0.000110378 -0.000039221 -0.000023533 25 1 -0.000336054 -0.001053207 0.000668062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502383 RMS 0.000515259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000968298 RMS 0.000221531 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= -2.66D-04 DEPred=-1.59D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.1733D+00 1.1040D+00 Trust test= 1.67D+00 RLast= 3.68D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00827 0.01072 0.01222 0.01543 Eigenvalues --- 0.01625 0.01838 0.01878 0.02003 0.02078 Eigenvalues --- 0.02752 0.02919 0.03204 0.03815 0.04009 Eigenvalues --- 0.04270 0.04542 0.05687 0.05854 0.05891 Eigenvalues --- 0.05900 0.07826 0.09786 0.09799 0.09886 Eigenvalues --- 0.10043 0.10075 0.10209 0.10302 0.10464 Eigenvalues --- 0.11463 0.11695 0.15638 0.15996 0.16000 Eigenvalues --- 0.16015 0.16066 0.18428 0.18606 0.19569 Eigenvalues --- 0.21919 0.22006 0.22918 0.24034 0.27773 Eigenvalues --- 0.29914 0.30721 0.30883 0.31367 0.31727 Eigenvalues --- 0.32219 0.32289 0.32294 0.32305 0.32320 Eigenvalues --- 0.32412 0.32450 0.32748 0.32768 0.33360 Eigenvalues --- 0.33599 0.33909 0.34167 0.34218 0.34287 Eigenvalues --- 0.34637 0.35314 0.56556 0.57485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.97543573D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54184 -0.65398 0.00009 0.11206 Iteration 1 RMS(Cart)= 0.01519491 RMS(Int)= 0.00011547 Iteration 2 RMS(Cart)= 0.00015648 RMS(Int)= 0.00002258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51699 -0.00017 0.00083 -0.00108 -0.00025 2.51673 R2 2.83777 0.00038 0.00104 -0.00003 0.00101 2.83878 R3 2.05654 -0.00007 -0.00018 0.00006 -0.00013 2.05641 R4 2.83777 0.00038 0.00103 -0.00002 0.00101 2.83878 R5 2.05654 -0.00007 -0.00018 0.00005 -0.00013 2.05641 R6 2.88414 0.00033 0.00063 0.00004 0.00067 2.88481 R7 2.07987 -0.00022 0.00057 -0.00109 -0.00052 2.07935 R8 2.07844 -0.00007 -0.00078 0.00047 -0.00031 2.07813 R9 2.89700 -0.00007 -0.00075 0.00065 -0.00008 2.89693 R10 2.89158 0.00025 0.00021 -0.00015 0.00007 2.89165 R11 2.85073 0.00066 0.00476 -0.00147 0.00329 2.85403 R12 2.88414 0.00033 0.00063 0.00005 0.00068 2.88482 R13 2.89158 0.00025 0.00020 -0.00015 0.00006 2.89164 R14 2.85072 0.00066 0.00476 -0.00145 0.00331 2.85403 R15 2.07844 -0.00007 -0.00078 0.00046 -0.00031 2.07813 R16 2.07987 -0.00022 0.00057 -0.00109 -0.00052 2.07935 R17 2.84378 0.00036 0.00096 -0.00039 0.00057 2.84436 R18 2.08026 -0.00003 -0.00023 0.00029 0.00006 2.08032 R19 2.07852 -0.00008 0.00043 -0.00027 0.00016 2.07867 R20 2.52451 -0.00028 -0.00006 -0.00089 -0.00096 2.52355 R21 2.05633 -0.00006 -0.00002 -0.00008 -0.00010 2.05623 R22 2.84378 0.00036 0.00096 -0.00039 0.00057 2.84435 R23 2.05634 -0.00006 -0.00003 -0.00008 -0.00010 2.05623 R24 2.08026 -0.00003 -0.00022 0.00028 0.00006 2.08032 R25 2.07851 -0.00008 0.00042 -0.00027 0.00016 2.07867 R26 3.37215 0.00097 -0.00031 0.00385 0.00355 3.37570 R27 2.05103 -0.00049 -0.00128 -0.00022 -0.00150 2.04953 A1 2.17333 -0.00013 0.00025 0.00015 0.00038 2.17371 A2 2.08619 0.00004 0.00073 -0.00064 0.00010 2.08629 A3 2.02366 0.00010 -0.00099 0.00049 -0.00048 2.02318 A4 2.17336 -0.00014 0.00025 0.00014 0.00036 2.17372 A5 2.08620 0.00004 0.00073 -0.00064 0.00009 2.08629 A6 2.02363 0.00010 -0.00098 0.00051 -0.00046 2.02317 A7 2.02255 0.00026 0.00016 0.00041 0.00056 2.02311 A8 1.91023 -0.00006 0.00177 -0.00199 -0.00020 1.91003 A9 1.89189 -0.00016 -0.00136 0.00004 -0.00130 1.89059 A10 1.90523 -0.00006 0.00034 0.00010 0.00044 1.90568 A11 1.88825 -0.00005 -0.00028 0.00051 0.00025 1.88851 A12 1.83647 0.00005 -0.00083 0.00104 0.00020 1.83666 A13 2.08488 -0.00012 0.00067 -0.00022 0.00043 2.08531 A14 1.98255 0.00029 0.00180 0.00031 0.00208 1.98464 A15 2.08529 0.00036 -0.00102 0.00092 -0.00012 2.08517 A16 2.07394 -0.00017 0.00072 -0.00088 -0.00011 2.07383 A17 2.01951 -0.00063 -0.00453 0.00008 -0.00442 2.01509 A18 2.08491 -0.00012 0.00063 -0.00023 0.00038 2.08530 A19 2.07392 -0.00017 0.00073 -0.00087 -0.00009 2.07383 A20 1.98252 0.00029 0.00182 0.00031 0.00211 1.98463 A21 2.08525 0.00036 -0.00105 0.00095 -0.00012 2.08513 A22 2.01960 -0.00063 -0.00450 0.00004 -0.00443 2.01517 A23 2.02255 0.00026 0.00018 0.00041 0.00057 2.02312 A24 1.89189 -0.00016 -0.00135 0.00005 -0.00129 1.89060 A25 1.91025 -0.00006 0.00174 -0.00199 -0.00023 1.91002 A26 1.88826 -0.00006 -0.00029 0.00051 0.00025 1.88852 A27 1.90521 -0.00006 0.00035 0.00011 0.00046 1.90566 A28 1.83647 0.00005 -0.00081 0.00102 0.00020 1.83667 A29 1.99846 0.00036 0.00234 0.00104 0.00347 2.00193 A30 1.89262 0.00007 0.00381 -0.00013 0.00368 1.89631 A31 1.90918 -0.00016 -0.00142 -0.00100 -0.00244 1.90674 A32 1.89735 -0.00024 -0.00273 -0.00012 -0.00291 1.89444 A33 1.92004 -0.00006 -0.00042 -0.00021 -0.00064 1.91940 A34 1.83918 0.00001 -0.00188 0.00037 -0.00151 1.83768 A35 2.16010 -0.00018 0.00045 -0.00055 -0.00005 2.16005 A36 2.03812 0.00004 -0.00062 -0.00040 -0.00105 2.03706 A37 2.08479 0.00013 0.00013 0.00093 0.00102 2.08581 A38 2.16007 -0.00017 0.00046 -0.00055 -0.00003 2.16004 A39 2.08480 0.00013 0.00011 0.00093 0.00101 2.08581 A40 2.03814 0.00004 -0.00061 -0.00041 -0.00106 2.03708 A41 1.99846 0.00036 0.00233 0.00105 0.00346 2.00192 A42 1.89256 0.00007 0.00381 -0.00009 0.00371 1.89627 A43 1.90922 -0.00017 -0.00142 -0.00101 -0.00246 1.90676 A44 1.89732 -0.00024 -0.00272 -0.00011 -0.00289 1.89443 A45 1.92009 -0.00006 -0.00042 -0.00023 -0.00066 1.91943 A46 1.83919 0.00001 -0.00187 0.00036 -0.00150 1.83769 A47 2.15061 -0.00010 -0.00132 -0.00314 -0.00451 2.14610 A48 2.03313 0.00072 0.00565 0.00364 0.00932 2.04245 A49 2.15060 -0.00010 -0.00135 -0.00311 -0.00451 2.14609 A50 2.03313 0.00072 0.00564 0.00368 0.00935 2.04248 A51 1.90780 -0.00062 -0.00422 -0.00088 -0.00509 1.90271 D1 0.00004 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 D2 3.14027 0.00010 0.00260 0.00092 0.00354 -3.13938 D3 -3.14020 -0.00010 -0.00269 -0.00093 -0.00363 3.13935 D4 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 D5 -0.07498 0.00001 0.02033 0.00509 0.02540 -0.04958 D6 2.05093 -0.00001 0.01907 0.00608 0.02513 2.07606 D7 -2.23802 -0.00006 0.01829 0.00627 0.02455 -2.21347 D8 3.06531 0.00011 0.02289 0.00597 0.02886 3.09416 D9 -1.09197 0.00009 0.02163 0.00696 0.02858 -1.06339 D10 0.90226 0.00004 0.02085 0.00715 0.02800 0.93027 D11 0.07496 -0.00001 -0.02026 -0.00508 -0.02533 0.04963 D12 2.23802 0.00006 -0.01821 -0.00627 -0.02447 2.21355 D13 -2.05095 0.00001 -0.01899 -0.00606 -0.02504 -2.07598 D14 -3.06532 -0.00011 -0.02283 -0.00599 -0.02881 -3.09413 D15 -0.90225 -0.00004 -0.02078 -0.00718 -0.02796 -0.93021 D16 1.09196 -0.00009 -0.02156 -0.00697 -0.02852 1.06344 D17 -0.07097 0.00001 0.01911 0.00485 0.02400 -0.04697 D18 -2.65946 0.00007 0.01323 0.00653 0.01975 -2.63971 D19 1.14108 0.00028 0.02035 0.00460 0.02497 1.16606 D20 -2.23663 -0.00006 0.01633 0.00712 0.02348 -2.21315 D21 1.45807 0.00001 0.01045 0.00880 0.01923 1.47730 D22 -1.02457 0.00022 0.01757 0.00687 0.02445 -1.00012 D23 2.05687 -0.00006 0.01728 0.00558 0.02289 2.07976 D24 -0.53162 0.00000 0.01140 0.00726 0.01863 -0.51298 D25 -3.01426 0.00022 0.01852 0.00533 0.02386 -2.99040 D26 0.00007 0.00000 0.00001 -0.00003 -0.00002 0.00005 D27 -2.55967 -0.00008 -0.00654 0.00133 -0.00520 -2.56487 D28 2.55986 0.00007 0.00657 -0.00142 0.00514 2.56500 D29 0.00012 0.00000 0.00002 -0.00005 -0.00003 0.00009 D30 2.91592 -0.00006 -0.00587 -0.00015 -0.00602 2.90990 D31 0.79408 -0.00005 -0.00672 -0.00060 -0.00734 0.78673 D32 -1.20320 -0.00001 -0.00581 -0.00044 -0.00625 -1.20945 D33 0.32369 -0.00002 -0.01172 0.00130 -0.01042 0.31326 D34 -1.79816 0.00000 -0.01256 0.00084 -0.01175 -1.80991 D35 2.48775 0.00004 -0.01165 0.00100 -0.01066 2.47709 D36 -0.85869 0.00011 -0.01149 0.00203 -0.00946 -0.86815 D37 -2.98054 0.00012 -0.01234 0.00158 -0.01078 -2.99132 D38 1.30537 0.00016 -0.01143 0.00174 -0.00969 1.29568 D39 0.06846 0.00001 -0.00408 -0.00158 -0.00563 0.06283 D40 2.51497 -0.00020 -0.00532 -0.00232 -0.00762 2.50735 D41 -2.40087 -0.00011 0.00094 -0.00364 -0.00269 -2.40356 D42 0.04564 -0.00032 -0.00031 -0.00438 -0.00468 0.04096 D43 0.07089 -0.00001 -0.01915 -0.00481 -0.02399 0.04689 D44 -2.05695 0.00006 -0.01733 -0.00554 -0.02290 -2.07985 D45 2.23654 0.00006 -0.01639 -0.00707 -0.02350 2.21305 D46 2.65932 -0.00007 -0.01328 -0.00647 -0.01973 2.63959 D47 0.53148 0.00000 -0.01146 -0.00720 -0.01863 0.51285 D48 -1.45821 -0.00001 -0.01052 -0.00873 -0.01923 -1.47744 D49 -1.14117 -0.00028 -0.02036 -0.00455 -0.02494 -1.16611 D50 3.01418 -0.00022 -0.01855 -0.00529 -0.02384 2.99033 D51 1.02449 -0.00022 -0.01761 -0.00682 -0.02444 1.00004 D52 -0.32390 0.00002 0.01168 -0.00121 0.01048 -0.31342 D53 1.79786 0.00000 0.01253 -0.00072 0.01185 1.80970 D54 -2.48806 -0.00003 0.01163 -0.00088 0.01076 -2.47729 D55 -2.91610 0.00007 0.00587 0.00022 0.00609 -2.91001 D56 -0.79435 0.00005 0.00672 0.00071 0.00746 -0.78689 D57 1.20292 0.00002 0.00582 0.00056 0.00637 1.20930 D58 0.85852 -0.00011 0.01148 -0.00197 0.00950 0.86802 D59 2.98027 -0.00012 0.01233 -0.00148 0.01087 2.99114 D60 -1.30564 -0.00016 0.01143 -0.00163 0.00979 -1.29585 D61 -0.06841 -0.00001 0.00400 0.00160 0.00556 -0.06285 D62 -2.51491 0.00020 0.00530 0.00223 0.00751 -2.50740 D63 2.40092 0.00011 -0.00099 0.00366 0.00265 2.40357 D64 -0.04557 0.00032 0.00032 0.00429 0.00459 -0.04098 D65 -0.34183 0.00002 0.01249 -0.00140 0.01105 -0.33078 D66 2.82023 0.00000 0.01503 0.00019 0.01520 2.83543 D67 1.77742 0.00018 0.01696 -0.00095 0.01599 1.79341 D68 -1.34370 0.00015 0.01950 0.00065 0.02014 -1.32356 D69 -2.50009 0.00002 0.01293 -0.00069 0.01222 -2.48787 D70 0.66197 0.00000 0.01547 0.00090 0.01637 0.67835 D71 -0.00007 0.00000 -0.00001 0.00002 0.00001 -0.00005 D72 -3.12062 -0.00002 0.00260 0.00167 0.00429 -3.11633 D73 3.12054 0.00002 -0.00262 -0.00162 -0.00427 3.11627 D74 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D75 0.34199 -0.00002 -0.01246 0.00134 -0.01109 0.33090 D76 -1.77716 -0.00018 -0.01693 0.00084 -0.01607 -1.79323 D77 2.50034 -0.00003 -0.01293 0.00059 -0.01231 2.48803 D78 -2.82012 0.00000 -0.01500 -0.00024 -0.01523 -2.83536 D79 1.34392 -0.00016 -0.01947 -0.00075 -0.02022 1.32370 D80 -0.66177 0.00000 -0.01547 -0.00099 -0.01646 -0.67823 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.059627 0.001800 NO RMS Displacement 0.015187 0.001200 NO Predicted change in Energy=-4.439649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834677 -0.348538 1.349915 2 6 0 1.664628 -1.018350 0.211441 3 6 0 2.687406 -1.107808 -0.885181 4 6 0 4.023182 -0.422252 -0.609236 5 6 0 4.218926 0.348761 0.701211 6 6 0 3.075002 0.418818 1.709666 7 6 0 4.731526 0.075625 -1.870929 8 6 0 5.876887 1.019003 -1.618508 9 6 0 6.047378 1.690651 -0.476961 10 6 0 5.115558 1.588734 0.700686 11 6 0 4.927629 -0.965018 0.471664 12 17 0 4.554251 -2.445683 1.398614 13 1 0 1.036528 -0.336362 2.089511 14 1 0 0.729487 -1.545777 0.033883 15 1 0 2.867649 -2.164753 -1.132434 16 1 0 2.256913 -0.667296 -1.796206 17 1 0 2.800859 1.475118 1.845373 18 1 0 3.439108 0.085958 2.693223 19 1 0 3.994200 0.583604 -2.511391 20 1 0 5.078429 -0.788268 -2.456864 21 1 0 6.581172 1.162960 -2.435358 22 1 0 6.888519 2.373716 -0.377521 23 1 0 4.476741 2.485069 0.720236 24 1 0 5.689916 1.621332 1.638244 25 1 0 5.995631 -0.923245 0.287523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331799 0.000000 3 C 2.509838 1.502217 0.000000 4 C 2.938240 2.567415 1.526574 0.000000 5 C 2.567428 2.938249 2.642686 1.532987 0.000000 6 C 1.502219 2.509838 3.035465 2.642678 1.526582 7 C 4.352640 3.865088 2.559421 1.530197 2.636905 8 C 5.198188 5.024206 3.903060 2.555791 2.929019 9 C 5.024203 5.198180 4.391745 2.929032 2.555777 10 C 3.865061 4.352604 3.960080 2.636901 1.530190 11 C 3.273794 3.273796 2.622979 1.510286 1.510287 12 Cl 3.434599 3.434616 3.238942 2.899615 2.899609 13 H 1.088206 2.094460 3.488455 4.026253 3.538987 14 H 2.094461 1.088207 2.206795 3.538974 4.026263 15 H 3.244645 2.137171 1.100344 2.155297 3.392044 16 H 3.190292 2.122425 1.099700 2.142113 3.334511 17 H 2.122430 3.190319 3.760359 3.334544 2.142125 18 H 2.137162 3.244614 3.846441 3.391999 2.155295 19 H 4.521295 3.925172 2.685729 2.151924 3.229004 20 H 5.020642 4.338989 2.879111 2.158991 3.464826 21 H 6.256367 5.994669 4.766639 3.520076 4.010136 22 H 5.994666 6.256359 5.479788 4.010148 3.520062 23 H 3.925089 4.521150 4.322944 3.228889 2.151892 24 H 4.338938 5.020620 4.778173 3.464881 2.158999 25 H 4.332724 4.332715 3.514776 2.223899 2.223919 6 7 8 9 10 6 C 0.000000 7 C 3.960115 0.000000 8 C 4.391756 1.505168 0.000000 9 C 3.903065 2.506576 1.335405 0.000000 10 C 2.559416 3.008352 2.506566 1.505167 0.000000 11 C 2.622953 2.570823 3.034180 3.034189 2.570879 12 Cl 3.238873 4.132593 4.780841 4.780844 4.132637 13 H 2.206797 5.432110 6.246238 5.983659 4.719461 14 H 3.488456 4.719488 5.983663 6.246230 5.432072 15 H 3.846475 3.006444 4.407730 5.040284 4.743637 16 H 3.760326 2.584806 3.997423 4.654884 4.415426 17 H 1.099699 4.415535 4.654938 3.997446 2.584772 18 H 1.100343 4.743621 5.040274 4.407742 3.006498 19 H 4.323124 1.100856 2.128690 3.095156 3.547558 20 H 4.778153 1.099987 2.146300 3.317215 3.952421 21 H 5.479799 2.218574 1.088111 2.097311 3.487704 22 H 4.766643 3.487709 2.097307 1.088111 2.218585 23 H 2.685747 3.547460 3.095073 2.128680 1.100856 24 H 2.879048 3.952470 3.317257 2.146318 1.099984 25 H 3.514783 2.693439 2.723854 2.723888 2.693561 11 12 13 14 15 11 C 0.000000 12 Cl 1.786342 0.000000 13 H 4.260670 4.159441 0.000000 14 H 4.260673 4.159464 2.404696 0.000000 15 H 2.873328 3.054465 4.132426 2.512999 0.000000 16 H 3.516333 4.318252 4.086276 2.540470 1.748133 17 H 3.516318 4.318177 2.540458 4.086304 4.703239 18 H 2.873251 3.054302 2.513009 4.132396 4.475257 19 H 3.488285 4.977788 5.546391 4.655216 3.274768 20 H 2.937730 4.229243 6.100057 5.068623 2.921707 21 H 3.963997 5.641813 7.312009 6.904827 5.153789 22 H 3.964007 5.641814 6.904822 7.312001 6.110237 23 H 3.488293 4.977802 4.655153 5.546234 5.257605 24 H 2.937889 4.229393 5.068552 6.100033 5.475061 25 H 1.084564 2.372745 5.308888 5.308875 3.652656 16 17 18 19 20 16 H 0.000000 17 H 4.259919 0.000000 18 H 4.703185 1.748136 0.000000 19 H 2.257079 4.604372 5.257736 0.000000 20 H 2.900354 5.368377 5.474947 1.749444 0.000000 21 H 4.738941 5.719516 6.110225 2.652142 2.462923 22 H 5.719458 4.738955 5.153809 4.016838 4.195026 23 H 4.604076 2.257103 3.274920 3.780453 4.601165 24 H 5.368312 2.900160 2.921727 4.601283 4.790615 25 H 4.287825 4.287844 3.652629 3.756359 2.896746 21 22 23 24 25 21 H 0.000000 22 H 2.407299 0.000000 23 H 4.016761 2.652195 0.000000 24 H 4.195078 2.462934 1.749450 0.000000 25 H 3.479826 3.479868 3.756443 2.897029 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 2.017868 1.396681 -0.665829 2 6 0 2.017852 1.396638 0.665970 3 6 0 0.906946 0.851684 1.517774 4 6 0 -0.254599 0.206060 0.766501 5 6 0 -0.254600 0.206117 -0.766486 6 6 0 0.906991 0.851754 -1.517691 7 6 0 -1.592024 0.298872 1.504189 8 6 0 -2.796609 -0.039888 0.667679 9 6 0 -2.796599 -0.039813 -0.667726 10 6 0 -1.592010 0.299105 -1.504163 11 6 0 -0.023552 -1.074564 -0.000039 12 17 0 1.539868 -1.938701 -0.000087 13 1 0 2.866969 1.815569 -1.202254 14 1 0 2.866944 1.815488 1.202442 15 1 0 1.318588 0.128468 2.237680 16 1 0 0.506177 1.672606 2.129993 17 1 0 0.506262 1.672683 -2.129926 18 1 0 1.318667 0.128537 -2.237576 19 1 0 -1.710735 1.322909 1.890376 20 1 0 -1.560140 -0.345321 2.395238 21 1 0 -3.714394 -0.273199 1.203610 22 1 0 -3.714378 -0.273076 -1.203689 23 1 0 -1.710691 1.323249 -1.890077 24 1 0 -1.560133 -0.344858 -2.395377 25 1 0 -0.828878 -1.801015 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036664 0.7221972 0.6811811 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 808.6973313647 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) = -887.153352814 A.U. after 11 cycles Convg = 0.2478D-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 -0.000055743 -0.000034251 0.000021059 2 6 -0.000056656 -0.000028899 0.000031665 3 6 0.000084782 -0.000105224 -0.000311059 4 6 -0.000108463 -0.000396549 0.000231602 5 6 -0.000110940 -0.000383445 0.000258492 6 6 0.000163957 0.000204633 0.000215254 7 6 0.000086818 0.000057591 -0.000124336 8 6 0.000046636 0.000033561 -0.000057364 9 6 0.000052855 0.000061315 -0.000014647 10 6 0.000103894 0.000123036 -0.000011977 11 6 0.000228928 0.001375774 -0.000843454 12 17 -0.000245064 -0.000473713 0.000315261 13 1 0.000004738 0.000006448 -0.000015506 14 1 0.000007368 0.000016757 0.000000649 15 1 -0.000015156 0.000027139 0.000125945 16 1 0.000053635 -0.000028156 0.000034878 17 1 0.000048064 -0.000050564 -0.000003919 18 1 -0.000045749 -0.000091926 -0.000077651 19 1 -0.000046872 0.000008265 0.000098928 20 1 -0.000044097 0.000041283 -0.000013251 21 1 -0.000016013 -0.000057733 0.000009897 22 1 -0.000011329 -0.000033807 0.000048928 23 1 -0.000066533 -0.000074087 -0.000040864 24 1 -0.000044031 0.000036500 -0.000019790 25 1 -0.000015029 -0.000233948 0.000141264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375774 RMS 0.000229552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610385 RMS 0.000076733 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= -5.68D-05 DEPred=-4.44D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.1733D+00 4.5445D-01 Trust test= 1.28D+00 RLast= 1.51D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00193 0.00793 0.01071 0.01223 0.01547 Eigenvalues --- 0.01633 0.01837 0.01877 0.02004 0.02078 Eigenvalues --- 0.02750 0.02920 0.03199 0.03806 0.03941 Eigenvalues --- 0.04233 0.04522 0.05601 0.05863 0.05885 Eigenvalues --- 0.05891 0.07064 0.09833 0.09890 0.09896 Eigenvalues --- 0.10050 0.10081 0.10216 0.10331 0.10458 Eigenvalues --- 0.11476 0.11694 0.15681 0.15994 0.16000 Eigenvalues --- 0.16008 0.16030 0.18475 0.18650 0.19112 Eigenvalues --- 0.21931 0.22000 0.22397 0.24307 0.27354 Eigenvalues --- 0.29931 0.30733 0.31155 0.31349 0.31930 Eigenvalues --- 0.32280 0.32289 0.32295 0.32305 0.32320 Eigenvalues --- 0.32414 0.32450 0.32766 0.32930 0.33367 Eigenvalues --- 0.33601 0.34060 0.34167 0.34229 0.34288 Eigenvalues --- 0.35035 0.35614 0.56683 0.57488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.50968689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53835 -0.69580 0.07872 0.22201 -0.14327 Iteration 1 RMS(Cart)= 0.00428635 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51673 0.00005 -0.00058 0.00076 0.00018 2.51691 R2 2.83878 0.00009 0.00006 0.00042 0.00047 2.83925 R3 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R4 2.83878 0.00009 0.00006 0.00041 0.00047 2.83925 R5 2.05641 -0.00001 -0.00004 0.00004 0.00000 2.05641 R6 2.88481 -0.00001 -0.00032 0.00018 -0.00014 2.88467 R7 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R8 2.07813 -0.00006 0.00023 -0.00047 -0.00024 2.07789 R9 2.89693 0.00007 0.00033 0.00051 0.00083 2.89775 R10 2.89165 0.00006 -0.00039 0.00058 0.00019 2.89184 R11 2.85403 -0.00029 -0.00036 -0.00066 -0.00101 2.85302 R12 2.88482 -0.00002 -0.00032 0.00017 -0.00014 2.88468 R13 2.89164 0.00006 -0.00039 0.00059 0.00019 2.89183 R14 2.85403 -0.00029 -0.00035 -0.00067 -0.00102 2.85301 R15 2.07813 -0.00006 0.00023 -0.00047 -0.00024 2.07789 R16 2.07935 -0.00006 -0.00057 0.00039 -0.00018 2.07917 R17 2.84436 0.00006 -0.00019 0.00027 0.00008 2.84443 R18 2.08032 -0.00003 0.00026 -0.00029 -0.00003 2.08028 R19 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R20 2.52355 0.00010 -0.00038 0.00032 -0.00006 2.52349 R21 2.05623 -0.00002 -0.00011 0.00006 -0.00005 2.05618 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 -0.00029 -0.00003 2.08028 R25 2.07867 -0.00004 -0.00009 0.00007 -0.00002 2.07865 R26 3.37570 0.00061 0.00256 0.00104 0.00360 3.37929 R27 2.04953 -0.00005 -0.00015 -0.00016 -0.00032 2.04921 A1 2.17371 0.00001 0.00018 0.00026 0.00043 2.17414 A2 2.08629 -0.00001 -0.00017 0.00006 -0.00012 2.08618 A3 2.02318 0.00000 0.00000 -0.00031 -0.00031 2.02287 A4 2.17372 0.00001 0.00017 0.00026 0.00042 2.17414 A5 2.08629 -0.00001 -0.00017 0.00006 -0.00012 2.08618 A6 2.02317 0.00000 0.00002 -0.00032 -0.00030 2.02287 A7 2.02311 -0.00004 -0.00002 -0.00046 -0.00049 2.02262 A8 1.91003 -0.00003 -0.00032 -0.00027 -0.00060 1.90943 A9 1.89059 0.00004 -0.00041 0.00052 0.00011 1.89070 A10 1.90568 0.00004 0.00037 0.00001 0.00038 1.90605 A11 1.88851 -0.00002 -0.00010 0.00012 0.00001 1.88852 A12 1.83666 0.00002 0.00056 0.00015 0.00072 1.83738 A13 2.08531 0.00003 0.00006 0.00034 0.00040 2.08571 A14 1.98464 -0.00003 0.00030 0.00002 0.00033 1.98496 A15 2.08517 0.00009 0.00066 -0.00028 0.00040 2.08557 A16 2.07383 0.00001 -0.00040 -0.00021 -0.00060 2.07323 A17 2.01509 -0.00003 -0.00074 0.00023 -0.00052 2.01457 A18 2.08530 0.00003 0.00005 0.00036 0.00040 2.08569 A19 2.07383 0.00001 -0.00039 -0.00021 -0.00059 2.07324 A20 1.98463 -0.00003 0.00030 0.00002 0.00034 1.98496 A21 2.08513 0.00009 0.00068 -0.00028 0.00042 2.08554 A22 2.01517 -0.00003 -0.00076 0.00021 -0.00056 2.01461 A23 2.02312 -0.00004 -0.00002 -0.00047 -0.00049 2.02263 A24 1.89060 0.00004 -0.00041 0.00051 0.00011 1.89071 A25 1.91002 -0.00003 -0.00033 -0.00026 -0.00059 1.90942 A26 1.88852 -0.00002 -0.00010 0.00011 0.00000 1.88852 A27 1.90566 0.00004 0.00037 0.00001 0.00039 1.90605 A28 1.83667 0.00002 0.00055 0.00016 0.00071 1.83738 A29 2.00193 -0.00001 0.00054 -0.00019 0.00036 2.00230 A30 1.89631 -0.00007 0.00033 -0.00057 -0.00024 1.89606 A31 1.90674 0.00002 -0.00069 0.00046 -0.00024 1.90650 A32 1.89444 0.00005 -0.00029 0.00020 -0.00008 1.89435 A33 1.91940 0.00000 0.00003 0.00014 0.00016 1.91956 A34 1.83768 0.00001 0.00005 -0.00005 0.00001 1.83769 A35 2.16005 0.00000 -0.00031 -0.00013 -0.00043 2.15962 A36 2.03706 -0.00004 -0.00055 0.00018 -0.00038 2.03668 A37 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08662 A38 2.16004 0.00001 -0.00031 -0.00013 -0.00042 2.15961 A39 2.08581 0.00004 0.00084 -0.00003 0.00080 2.08661 A40 2.03708 -0.00004 -0.00056 0.00017 -0.00039 2.03669 A41 2.00192 -0.00001 0.00054 -0.00018 0.00037 2.00229 A42 1.89627 -0.00007 0.00035 -0.00056 -0.00022 1.89605 A43 1.90676 0.00002 -0.00070 0.00046 -0.00026 1.90651 A44 1.89443 0.00005 -0.00029 0.00020 -0.00007 1.89435 A45 1.91943 0.00000 0.00002 0.00014 0.00014 1.91957 A46 1.83769 0.00001 0.00005 -0.00005 0.00000 1.83769 A47 2.14610 -0.00017 -0.00219 -0.00067 -0.00287 2.14323 A48 2.04245 0.00013 0.00336 0.00078 0.00412 2.04657 A49 2.14609 -0.00017 -0.00217 -0.00069 -0.00287 2.14322 A50 2.04248 0.00013 0.00337 0.00074 0.00409 2.04657 A51 1.90271 -0.00001 -0.00147 -0.00027 -0.00172 1.90099 D1 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 D2 -3.13938 -0.00001 -0.00056 -0.00022 -0.00079 -3.14017 D3 3.13935 0.00001 0.00055 0.00022 0.00078 3.14013 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.04958 0.00003 0.00510 0.00336 0.00848 -0.04110 D6 2.07606 0.00000 0.00463 0.00359 0.00823 2.08429 D7 -2.21347 0.00003 0.00489 0.00391 0.00882 -2.20465 D8 3.09416 0.00002 0.00455 0.00316 0.00772 3.10188 D9 -1.06339 0.00000 0.00408 0.00338 0.00746 -1.05592 D10 0.93027 0.00002 0.00434 0.00371 0.00805 0.93832 D11 0.04963 -0.00003 -0.00509 -0.00337 -0.00848 0.04115 D12 2.21355 -0.00003 -0.00489 -0.00393 -0.00883 2.20472 D13 -2.07598 -0.00001 -0.00461 -0.00361 -0.00824 -2.08422 D14 -3.09413 -0.00002 -0.00456 -0.00316 -0.00772 -3.10185 D15 -0.93021 -0.00003 -0.00435 -0.00372 -0.00807 -0.93828 D16 1.06344 0.00000 -0.00408 -0.00340 -0.00748 1.05596 D17 -0.04697 0.00003 0.00487 0.00319 0.00804 -0.03893 D18 -2.63971 0.00001 0.00503 0.00298 0.00801 -2.63170 D19 1.16606 -0.00001 0.00499 0.00292 0.00789 1.17395 D20 -2.21315 0.00007 0.00502 0.00389 0.00889 -2.20425 D21 1.47730 0.00005 0.00518 0.00368 0.00886 1.48616 D22 -1.00012 0.00003 0.00514 0.00362 0.00875 -0.99137 D23 2.07976 0.00003 0.00422 0.00364 0.00785 2.08761 D24 -0.51298 0.00002 0.00438 0.00343 0.00782 -0.50516 D25 -2.99040 -0.00001 0.00434 0.00337 0.00770 -2.98270 D26 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00003 D27 -2.56487 -0.00001 -0.00007 -0.00033 -0.00040 -2.56527 D28 2.56500 0.00001 0.00001 0.00030 0.00032 2.56533 D29 0.00009 0.00000 -0.00003 -0.00002 -0.00006 0.00003 D30 2.90990 0.00001 0.00047 0.00212 0.00258 2.91248 D31 0.78673 0.00000 0.00020 0.00242 0.00262 0.78935 D32 -1.20945 0.00001 0.00034 0.00253 0.00287 -1.20659 D33 0.31326 -0.00001 0.00047 0.00172 0.00221 0.31548 D34 -1.80991 -0.00002 0.00021 0.00202 0.00225 -1.80765 D35 2.47709 -0.00001 0.00035 0.00214 0.00250 2.47959 D36 -0.86815 0.00008 0.00107 0.00198 0.00304 -0.86511 D37 -2.99132 0.00008 0.00081 0.00228 0.00308 -2.98824 D38 1.29568 0.00009 0.00094 0.00240 0.00333 1.29901 D39 0.06283 -0.00005 -0.00156 -0.00084 -0.00240 0.06043 D40 2.50735 -0.00012 -0.00241 -0.00118 -0.00362 2.50373 D41 -2.40356 -0.00007 -0.00203 -0.00083 -0.00283 -2.40639 D42 0.04096 -0.00015 -0.00288 -0.00116 -0.00405 0.03691 D43 0.04689 -0.00003 -0.00485 -0.00318 -0.00801 0.03888 D44 -2.07985 -0.00003 -0.00421 -0.00362 -0.00782 -2.08767 D45 2.21305 -0.00007 -0.00500 -0.00387 -0.00886 2.20419 D46 2.63959 -0.00001 -0.00499 -0.00295 -0.00794 2.63165 D47 0.51285 -0.00001 -0.00435 -0.00339 -0.00775 0.50510 D48 -1.47744 -0.00005 -0.00515 -0.00364 -0.00879 -1.48623 D49 -1.16611 0.00001 -0.00496 -0.00293 -0.00788 -1.17398 D50 2.99033 0.00001 -0.00432 -0.00337 -0.00768 2.98265 D51 1.00004 -0.00003 -0.00512 -0.00361 -0.00872 0.99132 D52 -0.31342 0.00001 -0.00042 -0.00168 -0.00211 -0.31553 D53 1.80970 0.00002 -0.00013 -0.00197 -0.00212 1.80758 D54 -2.47729 0.00001 -0.00026 -0.00209 -0.00237 -2.47966 D55 -2.91001 -0.00001 -0.00042 -0.00210 -0.00251 -2.91253 D56 -0.78689 0.00000 -0.00013 -0.00239 -0.00252 -0.78941 D57 1.20930 -0.00001 -0.00026 -0.00251 -0.00277 1.20653 D58 0.86802 -0.00008 -0.00102 -0.00194 -0.00295 0.86507 D59 2.99114 -0.00008 -0.00074 -0.00222 -0.00296 2.98819 D60 -1.29585 -0.00009 -0.00087 -0.00235 -0.00320 -1.29906 D61 -0.06285 0.00005 0.00156 0.00084 0.00240 -0.06045 D62 -2.50740 0.00012 0.00237 0.00126 0.00366 -2.50374 D63 2.40357 0.00007 0.00203 0.00079 0.00280 2.40637 D64 -0.04098 0.00015 0.00285 0.00121 0.00407 -0.03691 D65 -0.33078 0.00002 -0.00052 -0.00183 -0.00235 -0.33313 D66 2.83543 0.00000 0.00082 -0.00256 -0.00174 2.83369 D67 1.79341 -0.00004 0.00006 -0.00255 -0.00248 1.79093 D68 -1.32356 -0.00006 0.00140 -0.00328 -0.00187 -1.32543 D69 -2.48787 0.00000 0.00000 -0.00242 -0.00243 -2.49029 D70 0.67835 -0.00001 0.00133 -0.00315 -0.00182 0.67653 D71 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00001 D72 -3.11633 -0.00001 0.00140 -0.00075 0.00065 -3.11568 D73 3.11627 0.00001 -0.00137 0.00077 -0.00060 3.11567 D74 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D75 0.33090 -0.00002 0.00047 0.00180 0.00226 0.33316 D76 -1.79323 0.00004 -0.00014 0.00250 0.00235 -1.79088 D77 2.48803 0.00000 -0.00007 0.00238 0.00231 2.49034 D78 -2.83536 0.00000 -0.00085 0.00254 0.00169 -2.83367 D79 1.32370 0.00006 -0.00147 0.00325 0.00177 1.32547 D80 -0.67823 0.00001 -0.00140 0.00312 0.00173 -0.67649 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.020325 0.001800 NO RMS Displacement 0.004287 0.001200 NO Predicted change in Energy=-5.263809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833526 -0.344853 1.347959 2 6 0 1.663472 -1.014732 0.209414 3 6 0 2.689128 -1.111242 -0.884260 4 6 0 4.023647 -0.423101 -0.609067 5 6 0 4.219438 0.348140 0.701752 6 6 0 3.076883 0.416137 1.711784 7 6 0 4.730454 0.076904 -1.870901 8 6 0 5.876370 1.019779 -1.618876 9 6 0 6.046859 1.691414 -0.477356 10 6 0 5.114389 1.589451 0.699824 11 6 0 4.930026 -0.963711 0.470548 12 17 0 4.554407 -2.445482 1.398495 13 1 0 1.033226 -0.328245 2.085142 14 1 0 0.726217 -1.537634 0.029640 15 1 0 2.870196 -2.169868 -1.123157 16 1 0 2.260931 -0.676954 -1.799194 17 1 0 2.806605 1.472431 1.854094 18 1 0 3.440158 0.075202 2.692774 19 1 0 3.992184 0.586051 -2.509314 20 1 0 5.076129 -0.786175 -2.458737 21 1 0 6.580078 1.163311 -2.436265 22 1 0 6.887611 2.374812 -0.377179 23 1 0 4.474122 2.484762 0.717733 24 1 0 5.687924 1.624142 1.637801 25 1 0 5.998219 -0.924534 0.287947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331893 0.000000 3 C 2.510421 1.502468 0.000000 4 C 2.938146 2.567170 1.526502 0.000000 5 C 2.567178 2.938159 2.643309 1.533426 0.000000 6 C 1.502468 2.510424 3.036888 2.643299 1.526506 7 C 4.350993 3.863387 2.559719 1.530297 2.636902 8 C 5.197011 5.022986 3.903770 2.556209 2.929477 9 C 5.022981 5.197015 4.392586 2.929490 2.556198 10 C 3.863376 4.350988 3.960424 2.636907 1.530292 11 C 3.277369 3.277372 2.622764 1.509751 1.509749 12 Cl 3.437789 3.437799 3.235805 2.898626 2.898617 13 H 1.088207 2.094475 3.488903 4.026211 3.538815 14 H 2.094475 1.088206 2.206818 3.538810 4.026224 15 H 3.242188 2.136883 1.100248 2.155442 3.389855 16 H 3.193359 2.122630 1.099574 2.141964 3.337859 17 H 2.122635 3.193385 3.766664 3.337873 2.141967 18 H 2.136877 3.242167 3.842769 3.389825 2.155444 19 H 4.517184 3.921338 2.686924 2.151818 3.227878 20 H 5.019978 4.337914 2.877919 2.158894 3.465441 21 H 6.254971 5.993038 4.766739 3.520042 4.010520 22 H 5.993034 6.254976 5.480599 4.010534 3.520034 23 H 3.921307 4.517145 4.322479 3.227846 2.151806 24 H 4.337895 5.019976 4.778692 3.465463 2.158893 25 H 4.336395 4.336396 3.515538 2.225984 2.225982 6 7 8 9 10 6 C 0.000000 7 C 3.960431 0.000000 8 C 4.392586 1.505209 0.000000 9 C 3.903771 2.506299 1.335376 0.000000 10 C 2.559719 3.007297 2.506295 1.505208 0.000000 11 C 2.622744 2.570037 3.032407 3.032413 2.570057 12 Cl 3.235752 4.133083 4.781229 4.781228 4.133086 13 H 2.206815 5.429910 6.244434 5.981801 4.717261 14 H 3.488905 4.717278 5.981810 6.244441 5.429904 15 H 3.842790 3.011256 4.410971 5.041602 4.742588 16 H 3.766642 2.583019 3.997851 4.657218 4.418586 17 H 1.099573 4.418630 4.657239 3.997858 2.583002 18 H 1.100249 4.742573 5.041595 4.410981 3.011286 19 H 4.322536 1.100838 2.128651 3.093925 3.544675 20 H 4.778680 1.099976 2.146445 3.317626 3.952414 21 H 5.480598 2.218338 1.088086 2.097746 3.487821 22 H 4.766741 3.487823 2.097745 1.088086 2.218343 23 H 2.686936 3.544646 3.093900 2.128648 1.100838 24 H 2.877896 3.952428 3.317636 2.146450 1.099975 25 H 3.515525 2.696429 2.726018 2.726030 2.696464 11 12 13 14 15 11 C 0.000000 12 Cl 1.788245 0.000000 13 H 4.265651 4.165680 0.000000 14 H 4.265653 4.165692 2.404571 0.000000 15 H 2.870124 3.044874 4.130281 2.515017 0.000000 16 H 3.515398 4.314271 4.088633 2.537864 1.748434 17 H 3.515381 4.314213 2.537852 4.088660 4.704723 18 H 2.870075 3.044759 2.515017 4.130255 4.463914 19 H 3.487247 4.977676 5.540794 4.650040 3.282587 20 H 2.938295 4.231280 6.099311 5.067390 2.926519 21 H 3.961875 5.641995 7.309954 6.902426 5.157282 22 H 3.961883 5.641994 6.902417 7.309960 6.111482 23 H 3.487250 4.977669 4.650008 5.540752 5.256142 24 H 2.938345 4.231308 5.067361 6.099307 5.473298 25 H 1.084396 2.373013 5.313814 5.313814 3.650561 16 17 18 19 20 16 H 0.000000 17 H 4.273656 0.000000 18 H 4.704688 1.748435 0.000000 19 H 2.257585 4.607668 5.256179 0.000000 20 H 2.893486 5.371458 5.473247 1.749428 0.000000 21 H 4.737876 5.722048 6.111474 2.652500 2.462289 22 H 5.722025 4.737877 5.157300 4.016112 4.195973 23 H 4.607557 2.257596 3.282658 3.775076 4.599066 24 H 5.371430 2.893406 2.926540 4.599101 4.792238 25 H 4.287747 4.287734 3.650526 3.759084 2.900632 21 22 23 24 25 21 H 0.000000 22 H 2.408764 0.000000 23 H 4.016091 2.652518 0.000000 24 H 4.195988 2.462295 1.749431 0.000000 25 H 3.481233 3.481249 3.759107 2.900713 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 2.015639 1.400303 -0.666056 2 6 0 2.015638 1.400419 0.665837 3 6 0 0.908540 0.848226 1.518378 4 6 0 -0.254025 0.205085 0.766698 5 6 0 -0.254029 0.204948 -0.766728 6 6 0 0.908563 0.847930 -1.518509 7 6 0 -1.591813 0.300339 1.503622 8 6 0 -2.796597 -0.039297 0.667681 9 6 0 -2.796593 -0.039404 -0.667695 10 6 0 -1.591805 0.300114 -1.503675 11 6 0 -0.025985 -1.075411 0.000097 12 17 0 1.540120 -1.938625 0.000155 13 1 0 2.862307 1.824154 -1.202431 14 1 0 2.862306 1.824359 1.202140 15 1 0 1.324545 0.121411 2.231979 16 1 0 0.508183 1.664619 2.136666 17 1 0 0.508224 1.664185 -2.136990 18 1 0 1.324595 0.120958 -2.231935 19 1 0 -1.709804 1.325325 1.887452 20 1 0 -1.560411 -0.341836 2.396131 21 1 0 -3.713965 -0.272337 1.204392 22 1 0 -3.713959 -0.272532 -1.204372 23 1 0 -1.709782 1.325057 -1.887624 24 1 0 -1.560400 -0.342168 -2.396107 25 1 0 -0.829076 -1.804080 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032044 0.7223496 0.6812080 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 808.6803610093 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) = -887.153364049 A.U. after 9 cycles Convg = 0.4260D-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 0.000013257 -0.000030998 -0.000039184 2 6 0.000024889 0.000017733 0.000041911 3 6 -0.000007211 -0.000022602 -0.000099164 4 6 0.000107444 -0.000138673 0.000160405 5 6 0.000080268 -0.000222914 0.000024382 6 6 0.000017947 0.000076764 0.000066321 7 6 0.000015310 0.000042392 -0.000142072 8 6 -0.000019712 -0.000001412 -0.000081014 9 6 -0.000001156 0.000071738 0.000042184 10 6 0.000041068 0.000141366 0.000024554 11 6 -0.000144112 0.000344416 -0.000181095 12 17 -0.000065284 -0.000123835 0.000082151 13 1 -0.000002661 -0.000002959 -0.000014555 14 1 0.000000804 0.000011952 0.000009330 15 1 -0.000000563 0.000000258 0.000065025 16 1 0.000029798 -0.000036910 0.000002653 17 1 0.000032490 -0.000024148 0.000023988 18 1 -0.000014858 -0.000055299 -0.000030331 19 1 -0.000054537 0.000012121 0.000078716 20 1 -0.000027540 0.000043617 -0.000012854 21 1 0.000032386 -0.000023252 0.000041626 22 1 0.000024878 -0.000051202 -0.000006051 23 1 -0.000071105 -0.000054286 -0.000034185 24 1 -0.000029138 0.000035951 -0.000025542 25 1 0.000017339 -0.000009817 0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344416 RMS 0.000076679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162136 RMS 0.000032997 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= -1.12D-05 DEPred=-5.26D-06 R= 2.13D+00 SS= 1.41D+00 RLast= 4.85D-02 DXNew= 2.1733D+00 1.4555D-01 Trust test= 2.13D+00 RLast= 4.85D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00171 0.00414 0.01071 0.01223 0.01551 Eigenvalues --- 0.01628 0.01837 0.01877 0.02004 0.02077 Eigenvalues --- 0.02712 0.02927 0.03200 0.03808 0.04025 Eigenvalues --- 0.04236 0.04523 0.05638 0.05830 0.05885 Eigenvalues --- 0.05891 0.07334 0.09836 0.09845 0.09899 Eigenvalues --- 0.10046 0.10070 0.10240 0.10331 0.10561 Eigenvalues --- 0.11474 0.11655 0.15443 0.15994 0.16000 Eigenvalues --- 0.16021 0.16250 0.18471 0.18655 0.19620 Eigenvalues --- 0.21933 0.21998 0.23015 0.24248 0.26333 Eigenvalues --- 0.29926 0.30493 0.30737 0.31384 0.31863 Eigenvalues --- 0.32236 0.32289 0.32295 0.32304 0.32320 Eigenvalues --- 0.32423 0.32451 0.32656 0.32763 0.33369 Eigenvalues --- 0.33600 0.33988 0.34167 0.34228 0.34287 Eigenvalues --- 0.34843 0.35110 0.56621 0.57573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.98017561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94339 -0.96787 -0.03020 0.08793 -0.03324 Iteration 1 RMS(Cart)= 0.00500903 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51691 -0.00004 0.00010 -0.00019 -0.00008 2.51683 R2 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83941 R3 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R4 2.83925 0.00000 0.00029 -0.00013 0.00016 2.83942 R5 2.05641 -0.00001 0.00003 -0.00002 0.00001 2.05642 R6 2.88467 -0.00001 -0.00013 0.00001 -0.00013 2.88455 R7 2.07917 -0.00002 -0.00019 0.00009 -0.00010 2.07907 R8 2.07789 -0.00003 -0.00017 -0.00005 -0.00022 2.07768 R9 2.89775 -0.00001 0.00090 -0.00030 0.00056 2.89832 R10 2.89184 0.00006 0.00016 0.00027 0.00042 2.89226 R11 2.85302 -0.00015 -0.00148 0.00032 -0.00115 2.85186 R12 2.88468 -0.00001 -0.00013 0.00001 -0.00013 2.88455 R13 2.89183 0.00006 0.00016 0.00027 0.00043 2.89226 R14 2.85301 -0.00015 -0.00149 0.00034 -0.00114 2.85187 R15 2.07789 -0.00003 -0.00016 -0.00005 -0.00022 2.07768 R16 2.07917 -0.00002 -0.00018 0.00009 -0.00010 2.07907 R17 2.84443 0.00002 -0.00005 0.00005 0.00000 2.84444 R18 2.08028 -0.00001 -0.00004 0.00004 0.00000 2.08029 R19 2.07865 -0.00003 -0.00005 -0.00006 -0.00011 2.07854 R20 2.52349 0.00006 -0.00004 0.00001 -0.00002 2.52347 R21 2.05618 -0.00001 -0.00002 -0.00002 -0.00004 2.05614 R22 2.84443 0.00002 -0.00005 0.00005 0.00001 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 0.00314 -0.00025 0.00289 3.38218 R27 2.04921 0.00001 -0.00012 0.00004 -0.00008 2.04913 A1 2.17414 0.00002 0.00040 0.00007 0.00045 2.17459 A2 2.08618 -0.00002 -0.00021 -0.00006 -0.00025 2.08592 A3 2.02287 0.00000 -0.00019 -0.00001 -0.00019 2.02267 A4 2.17414 0.00002 0.00039 0.00008 0.00045 2.17458 A5 2.08618 -0.00002 -0.00021 -0.00006 -0.00025 2.08592 A6 2.02287 0.00000 -0.00019 -0.00002 -0.00019 2.02268 A7 2.02262 -0.00004 -0.00042 -0.00006 -0.00052 2.02210 A8 1.90943 -0.00001 -0.00086 0.00010 -0.00075 1.90868 A9 1.89070 0.00003 0.00032 0.00004 0.00037 1.89107 A10 1.90605 0.00002 0.00023 0.00000 0.00024 1.90630 A11 1.88852 0.00000 0.00014 0.00004 0.00019 1.88871 A12 1.83738 0.00000 0.00072 -0.00012 0.00059 1.83797 A13 2.08571 0.00002 0.00030 0.00006 0.00034 2.08605 A14 1.98496 -0.00003 0.00010 -0.00022 -0.00010 1.98487 A15 2.08557 -0.00003 0.00034 -0.00014 0.00019 2.08577 A16 2.07323 0.00001 -0.00053 -0.00029 -0.00083 2.07240 A17 2.01457 0.00007 0.00007 0.00071 0.00076 2.01534 A18 2.08569 0.00002 0.00031 0.00007 0.00035 2.08605 A19 2.07324 0.00001 -0.00052 -0.00030 -0.00084 2.07240 A20 1.98496 -0.00003 0.00010 -0.00022 -0.00009 1.98487 A21 2.08554 -0.00002 0.00035 -0.00013 0.00022 2.08577 A22 2.01461 0.00007 0.00003 0.00071 0.00072 2.01533 A23 2.02263 -0.00004 -0.00043 -0.00006 -0.00053 2.02210 A24 1.89071 0.00003 0.00031 0.00004 0.00037 1.89108 A25 1.90942 -0.00001 -0.00085 0.00009 -0.00075 1.90867 A26 1.88852 0.00000 0.00014 0.00005 0.00019 1.88871 A27 1.90605 0.00002 0.00024 -0.00001 0.00025 1.90630 A28 1.83738 0.00000 0.00072 -0.00012 0.00059 1.83797 A29 2.00230 -0.00002 0.00009 -0.00013 -0.00008 2.00221 A30 1.89606 -0.00005 -0.00062 -0.00013 -0.00074 1.89532 A31 1.90650 0.00001 -0.00006 0.00006 0.00002 1.90652 A32 1.89435 0.00004 0.00025 0.00008 0.00034 1.89469 A33 1.91956 0.00000 0.00013 0.00005 0.00020 1.91976 A34 1.83769 0.00001 0.00021 0.00009 0.00030 1.83798 A35 2.15962 0.00000 -0.00032 -0.00034 -0.00069 2.15893 A36 2.03668 0.00003 -0.00030 0.00058 0.00029 2.03697 A37 2.08662 -0.00003 0.00062 -0.00022 0.00041 2.08703 A38 2.15961 0.00000 -0.00032 -0.00034 -0.00068 2.15893 A39 2.08661 -0.00003 0.00062 -0.00022 0.00042 2.08703 A40 2.03669 0.00002 -0.00031 0.00057 0.00028 2.03697 A41 2.00229 -0.00002 0.00009 -0.00013 -0.00008 2.00221 A42 1.89605 -0.00005 -0.00060 -0.00012 -0.00072 1.89533 A43 1.90651 0.00001 -0.00007 0.00006 0.00000 1.90651 A44 1.89435 0.00004 0.00026 0.00008 0.00035 1.89470 A45 1.91957 0.00000 0.00012 0.00005 0.00018 1.91975 A46 1.83769 0.00001 0.00021 0.00009 0.00029 1.83798 A47 2.14323 -0.00003 -0.00244 0.00000 -0.00243 2.14080 A48 2.04657 -0.00002 0.00289 0.00016 0.00304 2.04961 A49 2.14322 -0.00003 -0.00244 0.00002 -0.00242 2.14080 A50 2.04657 -0.00001 0.00286 0.00018 0.00304 2.04962 A51 1.90099 0.00003 -0.00086 -0.00011 -0.00096 1.90003 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -3.14017 -0.00001 -0.00092 -0.00005 -0.00097 -3.14114 D3 3.14013 0.00001 0.00093 0.00006 0.00099 3.14113 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D5 -0.04110 0.00002 0.00623 0.00239 0.00862 -0.03248 D6 2.08429 0.00001 0.00635 0.00244 0.00879 2.09308 D7 -2.20465 0.00002 0.00693 0.00236 0.00930 -2.19536 D8 3.10188 0.00001 0.00533 0.00234 0.00767 3.10955 D9 -1.05592 0.00000 0.00546 0.00239 0.00785 -1.04808 D10 0.93832 0.00002 0.00603 0.00232 0.00835 0.94667 D11 0.04115 -0.00002 -0.00624 -0.00241 -0.00866 0.03250 D12 2.20472 -0.00002 -0.00695 -0.00238 -0.00934 2.19538 D13 -2.08422 -0.00001 -0.00637 -0.00246 -0.00883 -2.09305 D14 -3.10185 -0.00001 -0.00534 -0.00235 -0.00770 -3.10955 D15 -0.93828 -0.00002 -0.00606 -0.00232 -0.00838 -0.94666 D16 1.05596 0.00000 -0.00548 -0.00239 -0.00787 1.04809 D17 -0.03893 0.00002 0.00592 0.00228 0.00820 -0.03073 D18 -2.63170 0.00003 0.00633 0.00319 0.00952 -2.62218 D19 1.17395 -0.00002 0.00558 0.00242 0.00799 1.18193 D20 -2.20425 0.00004 0.00720 0.00220 0.00940 -2.19486 D21 1.48616 0.00005 0.00761 0.00310 0.01072 1.49688 D22 -0.99137 0.00000 0.00685 0.00233 0.00918 -0.98219 D23 2.08761 0.00003 0.00615 0.00233 0.00847 2.09608 D24 -0.50516 0.00003 0.00656 0.00323 0.00979 -0.49537 D25 -2.98270 -0.00001 0.00580 0.00246 0.00826 -2.97444 D26 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D27 -2.56527 0.00002 0.00017 0.00092 0.00108 -2.56418 D28 2.56533 -0.00002 -0.00024 -0.00093 -0.00117 2.56416 D29 0.00003 0.00000 -0.00005 0.00000 -0.00005 -0.00002 D30 2.91248 0.00001 0.00259 0.00172 0.00430 2.91679 D31 0.78935 0.00000 0.00267 0.00181 0.00448 0.79383 D32 -1.20659 0.00001 0.00278 0.00174 0.00452 -1.20207 D33 0.31548 0.00001 0.00272 0.00250 0.00522 0.32069 D34 -1.80765 0.00001 0.00280 0.00258 0.00539 -1.80226 D35 2.47959 0.00001 0.00291 0.00252 0.00543 2.48502 D36 -0.86511 0.00002 0.00343 0.00214 0.00556 -0.85954 D37 -2.98824 0.00001 0.00351 0.00223 0.00574 -2.98250 D38 1.29901 0.00002 0.00362 0.00216 0.00578 1.30479 D39 0.06043 -0.00002 -0.00176 -0.00030 -0.00205 0.05838 D40 2.50373 -0.00003 -0.00260 -0.00025 -0.00285 2.50088 D41 -2.40639 -0.00003 -0.00255 -0.00073 -0.00329 -2.40968 D42 0.03691 -0.00004 -0.00339 -0.00069 -0.00409 0.03282 D43 0.03888 -0.00002 -0.00590 -0.00226 -0.00815 0.03073 D44 -2.08767 -0.00003 -0.00612 -0.00231 -0.00842 -2.09609 D45 2.20419 -0.00004 -0.00716 -0.00219 -0.00934 2.19484 D46 2.63165 -0.00003 -0.00628 -0.00318 -0.00946 2.62219 D47 0.50510 -0.00003 -0.00649 -0.00322 -0.00972 0.49538 D48 -1.48623 -0.00005 -0.00754 -0.00310 -0.01065 -1.49688 D49 -1.17398 0.00002 -0.00556 -0.00239 -0.00795 -1.18193 D50 2.98265 0.00001 -0.00578 -0.00244 -0.00821 2.97444 D51 0.99132 0.00000 -0.00683 -0.00231 -0.00914 0.98218 D52 -0.31553 -0.00001 -0.00263 -0.00250 -0.00513 -0.32066 D53 1.80758 -0.00001 -0.00268 -0.00258 -0.00527 1.80232 D54 -2.47966 -0.00001 -0.00280 -0.00251 -0.00531 -2.48497 D55 -2.91253 -0.00001 -0.00253 -0.00171 -0.00424 -2.91676 D56 -0.78941 0.00000 -0.00258 -0.00179 -0.00437 -0.79378 D57 1.20653 -0.00001 -0.00270 -0.00173 -0.00442 1.20211 D58 0.86507 -0.00002 -0.00335 -0.00215 -0.00550 0.85957 D59 2.98819 -0.00001 -0.00340 -0.00223 -0.00564 2.98255 D60 -1.29906 -0.00002 -0.00351 -0.00217 -0.00568 -1.30474 D61 -0.06045 0.00002 0.00176 0.00031 0.00206 -0.05839 D62 -2.50374 0.00003 0.00265 0.00020 0.00284 -2.50089 D63 2.40637 0.00003 0.00252 0.00077 0.00330 2.40967 D64 -0.03691 0.00004 0.00341 0.00066 0.00408 -0.03283 D65 -0.33313 -0.00001 -0.00290 -0.00262 -0.00552 -0.33865 D66 2.83369 -0.00002 -0.00264 -0.00341 -0.00604 2.82765 D67 1.79093 -0.00006 -0.00347 -0.00282 -0.00628 1.78465 D68 -1.32543 -0.00006 -0.00320 -0.00361 -0.00681 -1.33224 D69 -2.49029 -0.00002 -0.00300 -0.00264 -0.00564 -2.49593 D70 0.67653 -0.00002 -0.00273 -0.00343 -0.00616 0.67036 D71 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00002 D72 -3.11568 -0.00001 0.00030 -0.00082 -0.00053 -3.11622 D73 3.11567 0.00001 -0.00025 0.00082 0.00057 3.11624 D74 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D75 0.33316 0.00001 0.00283 0.00263 0.00545 0.33861 D76 -1.79088 0.00006 0.00335 0.00282 0.00617 -1.78471 D77 2.49034 0.00002 0.00290 0.00265 0.00554 2.49587 D78 -2.83367 0.00002 0.00259 0.00341 0.00600 -2.82767 D79 1.32547 0.00006 0.00311 0.00361 0.00672 1.33219 D80 -0.67649 0.00002 0.00266 0.00343 0.00609 -0.67041 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021862 0.001800 NO RMS Displacement 0.005010 0.001200 NO Predicted change in Energy=-4.633878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832809 -0.341184 1.345875 2 6 0 1.662771 -1.011053 0.207371 3 6 0 2.691221 -1.114862 -0.883125 4 6 0 4.024525 -0.424202 -0.608723 5 6 0 4.220340 0.347194 0.702350 6 6 0 3.079092 0.413144 1.713890 7 6 0 4.728459 0.079347 -1.871026 8 6 0 5.876316 1.019834 -1.618898 9 6 0 6.046806 1.691463 -0.477389 10 6 0 5.112204 1.590999 0.698233 11 6 0 4.932527 -0.962830 0.469663 12 17 0 4.555233 -2.445536 1.398383 13 1 0 1.030294 -0.320213 2.080541 14 1 0 0.723367 -1.529360 0.025487 15 1 0 2.873145 -2.175255 -1.113128 16 1 0 2.265491 -0.687374 -1.802264 17 1 0 2.812969 1.469381 1.863393 18 1 0 3.441464 0.063633 2.692133 19 1 0 3.988480 0.591682 -2.504897 20 1 0 5.071101 -0.782075 -2.462945 21 1 0 6.581297 1.161054 -2.435562 22 1 0 6.888924 2.372937 -0.375840 23 1 0 4.468937 2.484236 0.711770 24 1 0 5.683536 1.630323 1.637304 25 1 0 6.000894 -0.925284 0.288004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331851 0.000000 3 C 2.510755 1.502554 0.000000 4 C 2.937850 2.566766 1.526436 0.000000 5 C 2.566767 2.937856 2.643774 1.533724 0.000000 6 C 1.502553 2.510757 3.038048 2.643771 1.526437 7 C 4.348572 3.860978 2.559769 1.530520 2.636701 8 C 5.195401 5.021327 3.904243 2.556330 2.929657 9 C 5.021326 5.195407 4.393180 2.929660 2.556330 10 C 3.860984 4.348587 3.960244 2.636705 1.530519 11 C 3.280616 3.280613 2.622327 1.509141 1.509144 12 Cl 3.441315 3.441306 3.232726 2.897572 2.897578 13 H 1.088212 2.094290 3.489049 4.025962 3.538536 14 H 2.094290 1.088211 2.206770 3.538536 4.025968 15 H 3.239261 2.136373 1.100196 2.155525 3.387277 16 H 3.196536 2.122893 1.099458 2.141962 3.341386 17 H 2.122895 3.196548 3.773128 3.341389 2.141965 18 H 2.136366 3.239250 3.838514 3.387270 2.155526 19 H 4.510609 3.915875 2.687994 2.151463 3.224898 20 H 5.018768 4.335866 2.875832 2.159059 3.466718 21 H 6.253328 5.991247 4.766816 3.519582 4.010358 22 H 5.991247 6.253335 5.481130 4.010362 3.519583 23 H 3.915898 4.510658 4.319430 3.224937 2.151474 24 H 4.335881 5.018778 4.779388 3.466703 2.159051 25 H 4.339722 4.339719 3.515880 2.227384 2.227387 6 7 8 9 10 6 C 0.000000 7 C 3.960234 0.000000 8 C 4.393178 1.505211 0.000000 9 C 3.904245 2.505830 1.335363 0.000000 10 C 2.559775 3.005569 2.505831 1.505211 0.000000 11 C 2.622332 2.570331 3.030476 3.030479 2.570325 12 Cl 3.232737 4.134498 4.781008 4.781012 4.134494 13 H 2.206767 5.426873 6.242235 5.979568 4.714393 14 H 3.489050 4.714389 5.979571 6.242242 5.426889 15 H 3.838522 3.016592 4.414004 5.042598 4.741211 16 H 3.773119 2.580465 3.998279 4.659668 4.421227 17 H 1.099459 4.421219 4.659671 3.998284 2.580478 18 H 1.100196 4.741205 5.042600 4.414013 3.016597 19 H 4.319378 1.100840 2.128904 3.091442 3.538564 20 H 4.779393 1.099918 2.146546 3.318557 3.953001 21 H 5.481127 2.218513 1.088063 2.097964 3.487657 22 H 4.766820 3.487656 2.097965 1.088063 2.218511 23 H 2.687999 3.538599 3.091472 2.128910 1.100840 24 H 2.875851 3.952984 3.318541 2.146539 1.099919 25 H 3.515888 2.699960 2.726771 2.726775 2.699951 11 12 13 14 15 11 C 0.000000 12 Cl 1.789773 0.000000 13 H 4.270281 4.172234 0.000000 14 H 4.270278 4.172220 2.404057 0.000000 15 H 2.866401 3.034824 4.127566 2.516976 0.000000 16 H 3.514343 4.310243 4.091051 2.535303 1.748697 17 H 3.514350 4.310255 2.535297 4.091062 4.706025 18 H 2.866403 3.034831 2.516967 4.127552 4.451474 19 H 3.486508 4.978102 5.532509 4.643557 3.291950 20 H 2.941440 4.235928 6.097926 5.064931 2.931548 21 H 3.958492 5.640174 7.307733 6.900031 5.160443 22 H 3.958498 5.640183 6.900029 7.307741 6.111965 23 H 3.486516 4.978106 4.643569 5.532562 5.252396 24 H 2.941402 4.235892 5.064949 6.097937 5.472257 25 H 1.084351 2.373614 5.318474 5.318469 3.648069 16 17 18 19 20 16 H 0.000000 17 H 4.288166 0.000000 18 H 4.706011 1.748698 0.000000 19 H 2.257956 4.608052 5.252351 0.000000 20 H 2.883906 5.374515 5.472273 1.749582 0.000000 21 H 4.737502 5.725065 6.111967 2.655502 2.461136 22 H 5.725061 4.737508 5.160457 4.014764 4.196973 23 H 4.608108 2.257963 3.291938 3.762918 4.594584 24 H 5.374513 2.883951 2.931564 4.594543 4.796539 25 H 4.287080 4.287089 3.648078 3.761820 2.907360 21 22 23 24 25 21 H 0.000000 22 H 2.409512 0.000000 23 H 4.014794 2.655488 0.000000 24 H 4.196954 2.461135 1.749580 0.000000 25 H 3.479581 3.479590 3.761821 2.907311 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 2.012929 1.404261 -0.665931 2 6 0 2.012938 1.404254 0.665921 3 6 0 0.910045 0.844330 1.519021 4 6 0 -0.253454 0.203603 0.766860 5 6 0 -0.253460 0.203602 -0.766863 6 6 0 0.910036 0.844334 -1.519027 7 6 0 -1.591755 0.302893 1.502784 8 6 0 -2.796223 -0.039936 0.667688 9 6 0 -2.796229 -0.039937 -0.667675 10 6 0 -1.591763 0.302868 -1.502785 11 6 0 -0.027903 -1.076460 0.000001 12 17 0 1.540437 -1.938781 0.000003 13 1 0 2.857134 1.833346 -1.202037 14 1 0 2.857150 1.833333 1.202020 15 1 0 1.330803 0.113613 2.225737 16 1 0 0.510088 1.655593 2.144077 17 1 0 0.510078 1.655592 -2.144089 18 1 0 1.330801 0.113616 -2.225737 19 1 0 -1.708767 1.329920 1.881430 20 1 0 -1.561067 -0.335037 2.398286 21 1 0 -3.712623 -0.275813 1.204767 22 1 0 -3.712635 -0.275809 -1.204746 23 1 0 -1.708783 1.329873 -1.881488 24 1 0 -1.561076 -0.335110 -2.398253 25 1 0 -0.829499 -1.806707 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026831 0.7226561 0.6812516 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 808.6935950123 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) = -887.153370253 A.U. after 9 cycles Convg = 0.4102D-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 0.000017488 0.000021891 0.000024530 2 6 0.000009711 -0.000011819 -0.000034415 3 6 -0.000051983 -0.000012760 0.000052693 4 6 0.000120608 0.000141708 0.000016481 5 6 0.000093901 0.000038139 -0.000155628 6 6 -0.000058930 -0.000044856 -0.000001775 7 6 -0.000015197 -0.000012241 -0.000070985 8 6 -0.000019161 -0.000028386 -0.000097069 9 6 0.000006288 0.000071522 0.000073594 10 6 0.000003718 0.000057065 0.000047445 11 6 -0.000171247 -0.000455790 0.000293888 12 17 0.000095899 0.000173590 -0.000116221 13 1 -0.000005072 -0.000002999 -0.000006777 14 1 -0.000003204 0.000004960 0.000006506 15 1 0.000009566 -0.000009255 0.000001027 16 1 0.000005100 -0.000037171 -0.000012099 17 1 0.000012538 -0.000008847 0.000036119 18 1 0.000010496 -0.000006347 0.000005639 19 1 -0.000034309 0.000002509 0.000052217 20 1 -0.000018281 0.000032316 -0.000019971 21 1 0.000034706 0.000006668 0.000038616 22 1 0.000024643 -0.000034785 -0.000030985 23 1 -0.000045561 -0.000039697 -0.000019425 24 1 -0.000017817 0.000036121 -0.000014631 25 1 -0.000003900 0.000118463 -0.000068772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455790 RMS 0.000084156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220900 RMS 0.000029728 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= -6.20D-06 DEPred=-4.63D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 5.82D-02 DXNew= 2.1733D+00 1.7474D-01 Trust test= 1.34D+00 RLast= 5.82D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00138 0.00276 0.01071 0.01224 0.01533 Eigenvalues --- 0.01632 0.01837 0.01877 0.02004 0.02077 Eigenvalues --- 0.02731 0.02932 0.03202 0.03811 0.03998 Eigenvalues --- 0.04239 0.04524 0.05718 0.05823 0.05887 Eigenvalues --- 0.05892 0.08068 0.09712 0.09834 0.09897 Eigenvalues --- 0.10041 0.10073 0.10244 0.10327 0.10495 Eigenvalues --- 0.11471 0.11696 0.15569 0.15994 0.16000 Eigenvalues --- 0.16022 0.16413 0.18448 0.18650 0.19655 Eigenvalues --- 0.21933 0.21997 0.23207 0.24193 0.28321 Eigenvalues --- 0.29915 0.30277 0.30741 0.31477 0.31774 Eigenvalues --- 0.32277 0.32289 0.32295 0.32308 0.32320 Eigenvalues --- 0.32437 0.32453 0.32754 0.32912 0.33371 Eigenvalues --- 0.33563 0.33912 0.34167 0.34222 0.34287 Eigenvalues --- 0.34640 0.35020 0.56576 0.57581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.99843089D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01145 -1.65836 0.62045 0.05779 -0.03132 Iteration 1 RMS(Cart)= 0.00353808 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51683 0.00002 -0.00017 0.00022 0.00006 2.51689 R2 2.83941 -0.00001 -0.00018 0.00015 -0.00002 2.83939 R3 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R4 2.83942 -0.00001 -0.00018 0.00015 -0.00003 2.83939 R5 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 R6 2.88455 0.00005 -0.00001 0.00022 0.00021 2.88475 R7 2.07907 0.00001 0.00008 -0.00009 -0.00001 2.07906 R8 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R9 2.89832 -0.00004 0.00007 -0.00029 -0.00024 2.89808 R10 2.89226 0.00003 0.00025 0.00000 0.00025 2.89252 R11 2.85186 0.00004 -0.00043 0.00021 -0.00021 2.85165 R12 2.88455 0.00005 -0.00001 0.00022 0.00020 2.88475 R13 2.89226 0.00003 0.00026 0.00000 0.00026 2.89252 R14 2.85187 0.00004 -0.00041 0.00019 -0.00022 2.85165 R15 2.07768 0.00000 -0.00010 0.00000 -0.00010 2.07757 R16 2.07907 0.00001 0.00007 -0.00008 -0.00001 2.07906 R17 2.84444 0.00002 -0.00006 0.00017 0.00011 2.84455 R18 2.08029 -0.00001 0.00001 -0.00006 -0.00006 2.08023 R19 2.07854 -0.00002 -0.00007 -0.00006 -0.00012 2.07842 R20 2.52347 0.00005 0.00003 0.00014 0.00018 2.52365 R21 2.05614 -0.00001 0.00000 -0.00004 -0.00004 2.05610 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 3.38218 -0.00022 0.00034 -0.00053 -0.00019 3.38199 R27 2.04913 0.00001 0.00015 -0.00017 -0.00001 2.04911 A1 2.17459 0.00000 0.00023 -0.00005 0.00016 2.17474 A2 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A3 2.02267 0.00001 -0.00006 0.00005 0.00000 2.02267 A4 2.17458 0.00000 0.00024 -0.00005 0.00016 2.17474 A5 2.08592 -0.00001 -0.00017 0.00000 -0.00016 2.08577 A6 2.02268 0.00001 -0.00007 0.00005 0.00000 2.02268 A7 2.02210 0.00000 -0.00018 0.00004 -0.00018 2.02192 A8 1.90868 0.00001 -0.00036 0.00005 -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 1.88871 0.00000 0.00024 -0.00007 0.00019 1.88889 A12 1.83797 -0.00001 0.00009 -0.00012 -0.00003 1.83794 A13 2.08605 0.00000 0.00013 0.00004 0.00015 2.08621 A14 1.98487 -0.00001 -0.00029 0.00024 -0.00003 1.98483 A15 2.08577 -0.00005 -0.00022 -0.00007 -0.00030 2.08546 A16 2.07240 0.00000 -0.00031 -0.00014 -0.00045 2.07194 A17 2.01534 0.00005 0.00101 -0.00030 0.00070 2.01604 A18 2.08605 0.00000 0.00014 0.00004 0.00017 2.08621 A19 2.07240 0.00000 -0.00032 -0.00013 -0.00046 2.07194 A20 1.98487 -0.00001 -0.00029 0.00023 -0.00004 1.98484 A21 2.08577 -0.00005 -0.00021 -0.00008 -0.00030 2.08547 A22 2.01533 0.00005 0.00100 -0.00031 0.00069 2.01602 A23 2.02210 0.00000 -0.00018 0.00004 -0.00018 2.02192 A24 1.89108 0.00000 0.00029 -0.00002 0.00028 1.89136 A25 1.90867 0.00001 -0.00036 0.00007 -0.00028 1.90839 A26 1.88871 0.00000 0.00025 -0.00008 0.00018 1.88889 A27 1.90630 0.00000 -0.00005 0.00010 0.00006 1.90636 A28 1.83797 -0.00001 0.00009 -0.00012 -0.00004 1.83794 A29 2.00221 0.00001 -0.00032 -0.00010 -0.00044 2.00177 A30 1.89532 -0.00003 -0.00047 -0.00040 -0.00086 1.89445 A31 1.90652 0.00001 0.00015 0.00020 0.00036 1.90688 A32 1.89469 0.00002 0.00038 0.00011 0.00050 1.89519 A33 1.91976 -0.00001 0.00004 0.00017 0.00022 1.91998 A34 1.83798 0.00001 0.00026 0.00002 0.00027 1.83826 A35 2.15893 -0.00001 -0.00026 -0.00027 -0.00055 2.15837 A36 2.03697 0.00005 0.00047 0.00021 0.00068 2.03765 A37 2.08703 -0.00004 -0.00018 0.00006 -0.00012 2.08691 A38 2.15893 -0.00001 -0.00026 -0.00027 -0.00055 2.15838 A39 2.08703 -0.00004 -0.00018 0.00006 -0.00011 2.08691 A40 2.03697 0.00005 0.00046 0.00021 0.00068 2.03765 A41 2.00221 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 0.00037 1.90687 A44 1.89470 0.00002 0.00039 0.00011 0.00050 1.89520 A45 1.91975 -0.00001 0.00003 0.00018 0.00022 1.91997 A46 1.83798 0.00001 0.00025 0.00002 0.00027 1.83825 A47 2.14080 0.00007 -0.00056 0.00010 -0.00045 2.14035 A48 2.04961 -0.00007 0.00023 -0.00013 0.00012 2.04973 A49 2.14080 0.00006 -0.00054 0.00009 -0.00046 2.14035 A50 2.04962 -0.00007 0.00025 -0.00016 0.00010 2.04972 A51 1.90003 0.00002 0.00030 0.00014 0.00044 1.90046 D1 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 D2 -3.14114 0.00000 -0.00052 0.00012 -0.00040 -3.14154 D3 3.14113 0.00000 0.00054 -0.00013 0.00042 3.14154 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 -0.03248 0.00001 0.00436 0.00100 0.00536 -0.02712 D6 2.09308 0.00001 0.00479 0.00089 0.00568 2.09876 D7 -2.19536 0.00001 0.00486 0.00078 0.00564 -2.18972 D8 3.10955 0.00001 0.00385 0.00111 0.00497 3.11452 D9 -1.04808 0.00001 0.00428 0.00101 0.00529 -1.04279 D10 0.94667 0.00000 0.00435 0.00089 0.00525 0.95192 D11 0.03250 -0.00001 -0.00439 -0.00098 -0.00538 0.02712 D12 2.19538 -0.00001 -0.00488 -0.00078 -0.00567 2.18970 D13 -2.09305 -0.00001 -0.00481 -0.00091 -0.00572 -2.09877 D14 -3.10955 -0.00001 -0.00387 -0.00110 -0.00497 -3.11452 D15 -0.94666 0.00000 -0.00436 -0.00090 -0.00527 -0.95193 D16 1.04809 -0.00001 -0.00429 -0.00102 -0.00531 1.04278 D17 -0.03073 0.00001 0.00416 0.00093 0.00508 -0.02565 D18 -2.62218 0.00002 0.00511 0.00072 0.00583 -2.61635 D19 1.18193 0.00001 0.00400 0.00103 0.00503 1.18696 D20 -2.19486 0.00000 0.00481 0.00075 0.00556 -2.18929 D21 1.49688 0.00001 0.00576 0.00054 0.00631 1.50319 D22 -0.98219 0.00000 0.00466 0.00085 0.00551 -0.97668 D23 2.09608 0.00001 0.00460 0.00087 0.00547 2.10155 D24 -0.49537 0.00002 0.00556 0.00066 0.00622 -0.48915 D25 -2.97444 0.00001 0.00445 0.00098 0.00542 -2.96903 D26 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 D27 -2.56418 0.00001 0.00098 -0.00034 0.00063 -2.56355 D28 2.56416 -0.00001 -0.00100 0.00035 -0.00064 2.56352 D29 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D30 2.91679 0.00001 0.00215 0.00192 0.00406 2.92085 D31 0.79383 0.00001 0.00223 0.00214 0.00436 0.79819 D32 -1.20207 0.00001 0.00209 0.00222 0.00431 -1.19776 D33 0.32069 0.00002 0.00295 0.00165 0.00459 0.32529 D34 -1.80226 0.00002 0.00303 0.00187 0.00489 -1.79737 D35 2.48502 0.00002 0.00289 0.00195 0.00485 2.48987 D36 -0.85954 -0.00002 0.00275 0.00170 0.00445 -0.85510 D37 -2.98250 -0.00002 0.00282 0.00192 0.00475 -2.97775 D38 1.30479 -0.00002 0.00269 0.00201 0.00470 1.30948 D39 0.05838 0.00001 -0.00060 -0.00014 -0.00074 0.05765 D40 2.50088 0.00004 -0.00051 0.00010 -0.00039 2.50049 D41 -2.40968 0.00003 -0.00125 -0.00002 -0.00128 -2.41096 D42 0.03282 0.00005 -0.00115 0.00022 -0.00093 0.03188 D43 0.03073 -0.00001 -0.00413 -0.00094 -0.00507 0.02566 D44 -2.09609 -0.00001 -0.00458 -0.00088 -0.00545 -2.10153 D45 2.19484 0.00000 -0.00479 -0.00074 -0.00553 2.18931 D46 2.62219 -0.00002 -0.00509 -0.00072 -0.00581 2.61638 D47 0.49538 -0.00002 -0.00554 -0.00065 -0.00619 0.48919 D48 -1.49688 -0.00001 -0.00575 -0.00052 -0.00627 -1.50315 D49 -1.18193 -0.00001 -0.00398 -0.00106 -0.00503 -1.18696 D50 2.97444 -0.00001 -0.00442 -0.00099 -0.00541 2.96903 D51 0.98218 0.00000 -0.00463 -0.00086 -0.00549 0.97669 D52 -0.32066 -0.00002 -0.00293 -0.00165 -0.00458 -0.32524 D53 1.80232 -0.00002 -0.00300 -0.00188 -0.00488 1.79744 D54 -2.48497 -0.00002 -0.00287 -0.00197 -0.00483 -2.48980 D55 -2.91676 -0.00001 -0.00213 -0.00193 -0.00405 -2.92082 D56 -0.79378 -0.00001 -0.00220 -0.00216 -0.00436 -0.79815 D57 1.20211 -0.00001 -0.00207 -0.00225 -0.00431 1.19780 D58 0.85957 0.00002 -0.00275 -0.00168 -0.00443 0.85514 D59 2.98255 0.00002 -0.00281 -0.00192 -0.00473 2.97782 D60 -1.30474 0.00002 -0.00268 -0.00200 -0.00468 -1.30942 D61 -0.05839 -0.00001 0.00062 0.00012 0.00074 -0.05765 D62 -2.50089 -0.00004 0.00048 -0.00003 0.00043 -2.50046 D63 2.40967 -0.00003 0.00128 -0.00002 0.00127 2.41094 D64 -0.03283 -0.00005 0.00113 -0.00017 0.00096 -0.03187 D65 -0.33865 -0.00002 -0.00312 -0.00171 -0.00483 -0.34347 D66 2.82765 -0.00001 -0.00397 -0.00152 -0.00549 2.82216 D67 1.78465 -0.00004 -0.00366 -0.00221 -0.00587 1.77878 D68 -1.33224 -0.00004 -0.00451 -0.00202 -0.00653 -1.33877 D69 -2.49593 -0.00003 -0.00312 -0.00203 -0.00515 -2.50108 D70 0.67036 -0.00002 -0.00397 -0.00184 -0.00581 0.66455 D71 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D72 -3.11622 0.00000 -0.00088 0.00019 -0.00069 -3.11691 D73 3.11624 0.00000 0.00089 -0.00020 0.00069 3.11693 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 0.33861 0.00002 0.00311 0.00171 0.00482 0.34343 D76 -1.78471 0.00004 0.00364 0.00223 0.00587 -1.77884 D77 2.49587 0.00003 0.00311 0.00205 0.00515 2.50102 D78 -2.82767 0.00001 0.00397 0.00152 0.00548 -2.82219 D79 1.33219 0.00004 0.00449 0.00204 0.00653 1.33873 D80 -0.67041 0.00002 0.00396 0.00186 0.00582 -0.66459 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013318 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-1.014691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832301 -0.339225 1.344814 2 6 0 1.662257 -1.009103 0.206282 3 6 0 2.692357 -1.117077 -0.882231 4 6 0 4.024950 -0.424530 -0.608525 5 6 0 4.220745 0.346799 0.702444 6 6 0 3.080281 0.411134 1.715131 7 6 0 4.726843 0.081293 -1.871218 8 6 0 5.876916 1.019023 -1.618568 9 6 0 6.047420 1.690696 -0.476975 10 6 0 5.110440 1.592320 0.697005 11 6 0 4.934041 -0.962386 0.469176 12 17 0 4.557783 -2.445262 1.397849 13 1 0 1.028445 -0.315590 2.077942 14 1 0 0.721549 -1.524595 0.023104 15 1 0 2.875095 -2.178442 -1.107025 16 1 0 2.267961 -0.694086 -1.803999 17 1 0 2.816596 1.467240 1.869398 18 1 0 3.442433 0.056586 2.691637 19 1 0 3.985686 0.596764 -2.501105 20 1 0 5.066443 -0.778802 -2.466687 21 1 0 6.583784 1.157874 -2.433978 22 1 0 6.891396 2.369676 -0.374373 23 1 0 4.464764 2.483834 0.706271 24 1 0 5.679438 1.635735 1.637236 25 1 0 6.002277 -0.923874 0.286993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331881 0.000000 3 C 2.510873 1.502540 0.000000 4 C 2.937775 2.566701 1.526545 0.000000 5 C 2.566698 2.937773 2.643879 1.533598 0.000000 6 C 1.502540 2.510874 3.038454 2.643881 1.526543 7 C 4.347191 3.859619 2.559945 1.530655 2.636354 8 C 5.194746 5.020630 3.904680 2.556132 2.929485 9 C 5.020630 5.194748 4.393662 2.929483 2.556135 10 C 3.859627 4.347203 3.960043 2.636357 1.530656 11 C 3.282661 3.282662 2.622094 1.509031 1.509029 12 Cl 3.444772 3.444772 3.231510 2.897033 2.897031 13 H 1.088218 2.094227 3.489070 4.025918 3.538578 14 H 2.094227 1.088218 2.206760 3.538582 4.025915 15 H 3.237538 2.136143 1.100191 2.155662 3.385527 16 H 3.198555 2.123051 1.099405 2.142156 3.343511 17 H 2.123050 3.198551 3.776982 3.343504 2.142150 18 H 2.136147 3.237547 3.835705 3.385538 2.155663 19 H 4.506022 3.912426 2.688997 2.150917 3.221872 20 H 5.018012 4.334315 2.874233 2.159394 3.467791 21 H 6.252773 5.990675 4.767234 3.519078 4.009855 22 H 5.990676 6.252776 5.481541 4.009854 3.519083 23 H 3.912450 4.506067 4.316402 3.221911 2.150925 24 H 4.334333 5.018021 4.779994 3.467775 2.159393 25 H 4.341601 4.341607 3.515676 2.227356 2.227345 6 7 8 9 10 6 C 0.000000 7 C 3.960032 0.000000 8 C 4.393659 1.505270 0.000000 9 C 3.904679 2.505597 1.335459 0.000000 10 C 2.559947 3.004349 2.505600 1.505270 0.000000 11 C 2.622095 2.570922 3.028807 3.028804 2.570903 12 Cl 3.231513 4.135076 4.779137 4.779135 4.135055 13 H 2.206760 5.425083 6.241237 5.978536 4.712726 14 H 3.489071 4.712718 5.978536 6.241240 5.425096 15 H 3.835696 3.019829 4.415472 5.042900 4.740247 16 H 3.776990 2.579115 3.999210 4.661812 4.422936 17 H 1.099404 4.422906 4.661798 3.999203 2.579123 18 H 1.100192 4.740249 5.042902 4.415470 3.019815 19 H 4.316348 1.100810 2.129302 3.089423 3.533286 20 H 4.779999 1.099853 2.146706 3.319592 3.953872 21 H 5.481538 2.218999 1.088042 2.097963 3.487483 22 H 4.767233 3.487482 2.097964 1.088043 2.218995 23 H 2.688992 3.533319 3.089453 2.129305 1.100810 24 H 2.874253 3.953856 3.319577 2.146700 1.099854 25 H 3.515663 2.700919 2.724285 2.724273 2.700873 11 12 13 14 15 11 C 0.000000 12 Cl 1.789672 0.000000 13 H 4.273190 4.177829 0.000000 14 H 4.273190 4.177828 2.403796 0.000000 15 H 2.863994 3.029361 4.126057 2.518426 0.000000 16 H 3.513872 4.308333 4.092570 2.533662 1.748628 17 H 3.513870 4.308337 2.533665 4.092566 4.706752 18 H 2.864006 3.029378 2.518427 4.126065 4.443766 19 H 3.486101 4.978259 5.526783 4.639654 3.298279 20 H 2.944576 4.239158 6.097019 5.062942 2.934226 21 H 3.955434 5.636503 7.306867 6.899181 5.161994 22 H 3.955433 5.636501 6.899181 7.306870 6.111696 23 H 3.486096 4.978245 4.639670 5.526833 5.248992 24 H 2.944522 4.239097 5.062966 6.097029 5.472043 25 H 1.084344 2.373854 5.321326 5.321334 3.646436 16 17 18 19 20 16 H 0.000000 17 H 4.297229 0.000000 18 H 4.706765 1.748627 0.000000 19 H 2.258944 4.607146 5.248951 0.000000 20 H 2.877123 5.376630 5.472073 1.749687 0.000000 21 H 4.738455 5.727693 6.111698 2.658846 2.460509 22 H 5.727706 4.738449 5.161991 4.013646 4.197755 23 H 4.607231 2.258934 3.298238 3.752041 4.590695 24 H 5.376648 2.877178 2.934223 4.590656 4.800827 25 H 4.286043 4.286024 3.646425 3.761977 2.911972 21 22 23 24 25 21 H 0.000000 22 H 2.409370 0.000000 23 H 4.013675 2.658829 0.000000 24 H 4.197735 2.460505 1.749686 0.000000 25 H 3.474983 3.474969 3.761943 2.911869 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 2.012372 1.405868 -0.666042 2 6 0 2.012375 1.405964 0.665838 3 6 0 0.911703 0.842068 1.519167 4 6 0 -0.252944 0.203426 0.766786 5 6 0 -0.252942 0.203315 -0.766811 6 6 0 0.911697 0.841852 -1.519287 7 6 0 -1.591450 0.306107 1.502151 8 6 0 -2.795531 -0.039982 0.667736 9 6 0 -2.795532 -0.040084 -0.667723 10 6 0 -1.591449 0.305851 -1.502198 11 6 0 -0.029183 -1.076912 0.000079 12 17 0 1.538361 -1.940468 0.000139 13 1 0 2.855235 1.837743 -1.202032 14 1 0 2.855240 1.837914 1.201763 15 1 0 1.334714 0.108793 2.221869 16 1 0 0.512601 1.650366 2.148502 17 1 0 0.512586 1.650064 -2.148727 18 1 0 1.334703 0.108485 -2.221897 19 1 0 -1.707547 1.335002 1.875889 20 1 0 -1.561349 -0.327786 2.400454 21 1 0 -3.711210 -0.278787 1.204709 22 1 0 -3.711212 -0.278967 -1.204660 23 1 0 -1.707551 1.334666 -1.876151 24 1 0 -1.561344 -0.328228 -2.400372 25 1 0 -0.831690 -1.806147 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019264 0.7230602 0.6812827 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 808.7082360282 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) = -887.153373214 A.U. after 7 cycles Convg = 0.7664D-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 0.000003790 0.000015061 0.000003309 2 6 0.000001539 0.000004706 -0.000014931 3 6 -0.000012990 0.000004069 0.000063798 4 6 0.000034967 0.000108742 -0.000043356 5 6 0.000031243 0.000086712 -0.000080263 6 6 -0.000027679 -0.000050656 -0.000030104 7 6 -0.000015840 -0.000009147 0.000014071 8 6 -0.000015747 0.000012434 -0.000030705 9 6 -0.000009554 0.000034082 0.000007736 10 6 -0.000017633 -0.000013930 0.000004751 11 6 -0.000042094 -0.000449252 0.000270477 12 17 0.000088224 0.000157235 -0.000106011 13 1 0.000000805 -0.000005531 0.000001333 14 1 0.000001031 -0.000004020 0.000003865 15 1 0.000017453 -0.000010987 -0.000008934 16 1 -0.000010368 -0.000012478 -0.000011478 17 1 -0.000006373 0.000005288 0.000018563 18 1 0.000020049 -0.000000320 0.000009052 19 1 -0.000012502 0.000018012 0.000003067 20 1 -0.000013234 0.000009999 -0.000010541 21 1 0.000011045 0.000004324 0.000010161 22 1 0.000008219 -0.000008634 -0.000010924 23 1 -0.000015444 0.000007943 -0.000014681 24 1 -0.000012335 0.000015909 -0.000000994 25 1 -0.000006572 0.000080438 -0.000047261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449252 RMS 0.000070804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000200376 RMS 0.000024835 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= -2.96D-06 DEPred=-1.01D-06 R= 2.92D+00 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.1733D+00 1.2313D-01 Trust test= 2.92D+00 RLast= 4.10D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00233 0.01071 0.01225 0.01524 Eigenvalues --- 0.01631 0.01837 0.01876 0.02003 0.02077 Eigenvalues --- 0.02743 0.02932 0.03203 0.03812 0.03931 Eigenvalues --- 0.04242 0.04523 0.05598 0.05835 0.05888 Eigenvalues --- 0.05893 0.07002 0.09662 0.09829 0.09895 Eigenvalues --- 0.10040 0.10072 0.10174 0.10322 0.10393 Eigenvalues --- 0.11469 0.11804 0.15731 0.15991 0.15995 Eigenvalues --- 0.16000 0.16030 0.18429 0.18646 0.19251 Eigenvalues --- 0.21933 0.21996 0.22435 0.24379 0.27404 Eigenvalues --- 0.29906 0.30742 0.31159 0.31389 0.31859 Eigenvalues --- 0.32289 0.32294 0.32306 0.32318 0.32329 Eigenvalues --- 0.32424 0.32450 0.32747 0.32856 0.33371 Eigenvalues --- 0.33558 0.33973 0.34167 0.34218 0.34287 Eigenvalues --- 0.34832 0.35102 0.56644 0.57592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.50545731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77430 -0.65690 -0.54217 0.48450 -0.05973 Iteration 1 RMS(Cart)= 0.00224900 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000304 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 2.51689 0.00000 -0.00006 0.00008 0.00002 2.51691 R2 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R3 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R4 2.83939 -0.00001 -0.00014 0.00003 -0.00011 2.83928 R5 2.05643 0.00000 0.00000 0.00001 0.00001 2.05645 R6 2.88475 0.00001 0.00024 -0.00014 0.00011 2.88486 R7 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R8 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R9 2.89808 -0.00004 -0.00047 -0.00007 -0.00054 2.89754 R10 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89259 R11 2.85165 0.00009 0.00033 0.00016 0.00049 2.85214 R12 2.88475 0.00001 0.00024 -0.00013 0.00011 2.88485 R13 2.89252 0.00000 0.00017 -0.00010 0.00007 2.89260 R14 2.85165 0.00010 0.00033 0.00017 0.00049 2.85214 R15 2.07757 0.00001 -0.00002 0.00005 0.00003 2.07760 R16 2.07906 0.00001 0.00003 0.00003 0.00006 2.07912 R17 2.84455 0.00000 0.00009 -0.00005 0.00004 2.84459 R18 2.08023 0.00001 -0.00003 0.00007 0.00004 2.08027 R19 2.07842 0.00000 -0.00009 0.00003 -0.00006 2.07836 R20 2.52365 -0.00001 0.00010 -0.00002 0.00008 2.52373 R21 2.05610 0.00000 -0.00002 0.00001 -0.00001 2.05609 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 3.38199 -0.00020 -0.00113 -0.00018 -0.00131 3.38068 R27 2.04911 0.00000 0.00002 -0.00003 0.00000 2.04911 A1 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A2 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A3 2.02267 0.00001 0.00008 -0.00005 0.00003 2.02271 A4 2.17474 -0.00001 0.00002 -0.00002 -0.00001 2.17474 A5 2.08577 0.00000 -0.00010 0.00007 -0.00002 2.08574 A6 2.02268 0.00000 0.00007 -0.00005 0.00003 2.02271 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 1.89138 A10 1.90636 -0.00001 -0.00006 -0.00003 -0.00008 1.90627 A11 1.88889 0.00001 0.00018 -0.00006 0.00012 1.88901 A12 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A13 2.08621 0.00000 0.00002 0.00005 0.00006 2.08627 A14 1.98483 0.00000 -0.00005 -0.00005 -0.00011 1.98473 A15 2.08546 -0.00003 -0.00039 0.00008 -0.00031 2.08515 A16 2.07194 -0.00001 -0.00020 -0.00008 -0.00028 2.07166 A17 2.01604 0.00002 0.00059 0.00002 0.00061 2.01665 A18 2.08621 0.00000 0.00002 0.00004 0.00006 2.08627 A19 2.07194 -0.00001 -0.00021 -0.00008 -0.00029 2.07165 A20 1.98484 0.00000 -0.00006 -0.00005 -0.00011 1.98473 A21 2.08547 -0.00003 -0.00039 0.00009 -0.00030 2.08516 A22 2.01602 0.00002 0.00059 0.00003 0.00062 2.01664 A23 2.02192 0.00001 0.00004 -0.00001 0.00002 2.02193 A24 1.89136 -0.00001 0.00014 -0.00012 0.00002 1.89137 A25 1.90839 0.00001 -0.00007 0.00013 0.00007 1.90846 A26 1.88889 0.00001 0.00017 -0.00005 0.00013 1.88901 A27 1.90636 -0.00001 -0.00006 -0.00003 -0.00009 1.90627 A28 1.83794 0.00000 -0.00025 0.00009 -0.00016 1.83778 A29 2.00177 0.00002 -0.00030 0.00006 -0.00024 2.00153 A30 1.89445 0.00000 -0.00043 0.00005 -0.00038 1.89407 A31 1.90688 -0.00001 0.00024 -0.00003 0.00021 1.90709 A32 1.89519 -0.00001 0.00029 -0.00019 0.00010 1.89529 A33 1.91998 0.00000 0.00008 0.00013 0.00022 1.92019 A34 1.83826 0.00000 0.00015 -0.00004 0.00012 1.83837 A35 2.15837 -0.00002 -0.00033 -0.00011 -0.00044 2.15794 A36 2.03765 0.00002 0.00066 -0.00015 0.00051 2.03816 A37 2.08691 -0.00001 -0.00032 0.00026 -0.00006 2.08685 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 2.03765 0.00002 0.00066 -0.00015 0.00051 2.03815 A41 2.00178 0.00002 -0.00030 0.00006 -0.00024 2.00154 A42 1.89446 0.00000 -0.00044 0.00006 -0.00039 1.89408 A43 1.90687 -0.00001 0.00025 -0.00004 0.00021 1.90708 A44 1.89520 -0.00001 0.00028 -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 0.00026 2.14061 A48 2.04973 -0.00005 -0.00075 0.00000 -0.00075 2.04899 A49 2.14035 0.00006 0.00031 -0.00004 0.00027 2.14062 A50 2.04972 -0.00005 -0.00074 0.00001 -0.00073 2.04899 A51 1.90046 0.00000 0.00065 0.00010 0.00074 1.90121 D1 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 D2 -3.14154 0.00000 0.00012 -0.00034 -0.00022 3.14142 D3 3.14154 0.00000 -0.00011 0.00034 0.00023 -3.14141 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02712 0.00000 0.00307 0.00014 0.00321 -0.02391 D6 2.09876 0.00000 0.00344 -0.00003 0.00340 2.10216 D7 -2.18972 0.00000 0.00318 0.00008 0.00326 -2.18646 D8 3.11452 0.00000 0.00319 -0.00019 0.00300 3.11752 D9 -1.04279 0.00001 0.00355 -0.00036 0.00319 -1.03960 D10 0.95192 0.00000 0.00330 -0.00025 0.00305 0.95497 D11 0.02712 0.00000 -0.00309 -0.00014 -0.00323 0.02389 D12 2.18970 0.00000 -0.00320 -0.00007 -0.00327 2.18644 D13 -2.09877 0.00000 -0.00346 0.00005 -0.00341 -2.10218 D14 -3.11452 0.00000 -0.00320 0.00019 -0.00301 -3.11753 D15 -0.95193 0.00000 -0.00330 0.00025 -0.00305 -0.95498 D16 1.04278 -0.00001 -0.00356 0.00037 -0.00319 1.03958 D17 -0.02565 0.00000 0.00292 0.00013 0.00305 -0.02260 D18 -2.61635 0.00002 0.00341 0.00032 0.00373 -2.61262 D19 1.18696 0.00002 0.00297 0.00024 0.00321 1.19017 D20 -2.18929 -0.00001 0.00303 -0.00002 0.00301 -2.18628 D21 1.50319 0.00000 0.00353 0.00017 0.00369 1.50688 D22 -0.97668 0.00000 0.00309 0.00009 0.00317 -0.97351 D23 2.10155 -0.00001 0.00326 -0.00008 0.00318 2.10473 D24 -0.48915 0.00001 0.00376 0.00010 0.00386 -0.48529 D25 -2.96903 0.00001 0.00332 0.00003 0.00334 -2.96568 D26 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D27 -2.56355 0.00002 0.00047 0.00020 0.00067 -2.56289 D28 2.56352 -0.00001 -0.00047 -0.00019 -0.00066 2.56286 D29 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D30 2.92085 0.00000 0.00219 0.00026 0.00245 2.92330 D31 0.79819 0.00000 0.00235 0.00042 0.00277 0.80096 D32 -1.19776 0.00001 0.00228 0.00045 0.00273 -1.19503 D33 0.32529 0.00002 0.00261 0.00040 0.00301 0.32830 D34 -1.79737 0.00002 0.00276 0.00057 0.00333 -1.79404 D35 2.48987 0.00002 0.00269 0.00060 0.00329 2.49316 D36 -0.85510 -0.00002 0.00224 0.00036 0.00260 -0.85249 D37 -2.97775 -0.00002 0.00240 0.00052 0.00292 -2.97483 D38 1.30948 -0.00002 0.00232 0.00056 0.00288 1.31236 D39 0.05765 0.00001 -0.00013 -0.00012 -0.00024 0.05740 D40 2.50049 0.00003 0.00044 -0.00002 0.00043 2.50092 D41 -2.41096 0.00002 -0.00034 -0.00017 -0.00051 -2.41147 D42 0.03188 0.00004 0.00024 -0.00007 0.00017 0.03205 D43 0.02566 0.00000 -0.00291 -0.00013 -0.00304 0.02262 D44 -2.10153 0.00001 -0.00325 0.00008 -0.00317 -2.10471 D45 2.18931 0.00001 -0.00302 0.00002 -0.00301 2.18630 D46 2.61638 -0.00002 -0.00341 -0.00033 -0.00374 2.61264 D47 0.48919 -0.00001 -0.00375 -0.00012 -0.00387 0.48532 D48 -1.50315 0.00000 -0.00352 -0.00019 -0.00371 -1.50686 D49 -1.18696 -0.00002 -0.00297 -0.00023 -0.00320 -1.19016 D50 2.96903 -0.00001 -0.00331 -0.00002 -0.00333 2.96570 D51 0.97669 0.00000 -0.00308 -0.00009 -0.00317 0.97353 D52 -0.32524 -0.00002 -0.00262 -0.00042 -0.00304 -0.32828 D53 1.79744 -0.00002 -0.00279 -0.00058 -0.00337 1.79407 D54 -2.48980 -0.00002 -0.00272 -0.00061 -0.00333 -2.49313 D55 -2.92082 0.00000 -0.00221 -0.00026 -0.00247 -2.92328 D56 -0.79815 0.00000 -0.00237 -0.00042 -0.00279 -0.80094 D57 1.19780 -0.00001 -0.00230 -0.00045 -0.00275 1.19505 D58 0.85514 0.00002 -0.00225 -0.00038 -0.00264 0.85251 D59 2.97782 0.00002 -0.00242 -0.00054 -0.00296 2.97485 D60 -1.30942 0.00002 -0.00235 -0.00057 -0.00292 -1.31234 D61 -0.05765 -0.00001 0.00013 0.00012 0.00025 -0.05740 D62 -2.50046 -0.00004 -0.00044 -0.00002 -0.00046 -2.50092 D63 2.41094 -0.00002 0.00034 0.00019 0.00053 2.41147 D64 -0.03187 -0.00004 -0.00023 0.00006 -0.00018 -0.03205 D65 -0.34347 -0.00002 -0.00273 -0.00042 -0.00315 -0.34662 D66 2.82216 -0.00001 -0.00331 -0.00041 -0.00372 2.81844 D67 1.77878 -0.00001 -0.00327 -0.00045 -0.00373 1.77505 D68 -1.33877 -0.00001 -0.00386 -0.00044 -0.00430 -1.34308 D69 -2.50108 -0.00002 -0.00289 -0.00053 -0.00342 -2.50450 D70 0.66455 -0.00001 -0.00347 -0.00052 -0.00399 0.66056 D71 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D72 -3.11691 0.00000 -0.00062 0.00001 -0.00060 -3.11751 D73 3.11693 0.00000 0.00060 -0.00002 0.00058 3.11751 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 0.34343 0.00002 0.00275 0.00044 0.00318 0.34661 D76 -1.77884 0.00001 0.00331 0.00046 0.00377 -1.77507 D77 2.50102 0.00002 0.00292 0.00054 0.00346 2.50448 D78 -2.82219 0.00001 0.00332 0.00042 0.00374 -2.81844 D79 1.33873 0.00001 0.00389 0.00045 0.00433 1.34306 D80 -0.66459 0.00001 0.00350 0.00052 0.00402 -0.66057 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007716 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-6.326742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831911 -0.337972 1.344147 2 6 0 1.661865 -1.007850 0.205603 3 6 0 2.693058 -1.118344 -0.881543 4 6 0 4.025280 -0.424802 -0.608242 5 6 0 4.221041 0.346378 0.702483 6 6 0 3.080973 0.409827 1.715758 7 6 0 4.725753 0.082511 -1.871172 8 6 0 5.877259 1.018461 -1.618311 9 6 0 6.047770 1.690151 -0.476679 10 6 0 5.109212 1.593030 0.696172 11 6 0 4.935127 -0.962669 0.469176 12 17 0 4.560342 -2.445318 1.397476 13 1 0 1.027252 -0.312592 2.076344 14 1 0 0.720356 -1.521572 0.021525 15 1 0 2.876341 -2.180244 -1.103501 16 1 0 2.269453 -0.697944 -1.804877 17 1 0 2.818726 1.465897 1.872806 18 1 0 3.443105 0.052503 2.691294 19 1 0 3.983940 0.600175 -2.498521 20 1 0 5.063249 -0.776728 -2.469007 21 1 0 6.585397 1.155689 -2.432886 22 1 0 6.893005 2.367442 -0.373342 23 1 0 4.462051 2.483521 0.702496 24 1 0 5.676564 1.639199 1.637227 25 1 0 6.003170 -0.922750 0.286173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331892 0.000000 3 C 2.510827 1.502482 0.000000 4 C 2.937725 2.566714 1.526601 0.000000 5 C 2.566712 2.937721 2.643725 1.533310 0.000000 6 C 1.502482 2.510826 3.038381 2.643728 1.526599 7 C 4.346195 3.858665 2.559936 1.530693 2.635918 8 C 5.194315 5.020173 3.904856 2.555988 2.929307 9 C 5.020175 5.194313 4.393820 2.929301 2.555991 10 C 3.858671 4.346198 3.959613 2.635915 1.530695 11 C 3.284170 3.284167 2.622127 1.509288 1.509290 12 Cl 3.447910 3.447904 3.231337 2.896840 2.896844 13 H 1.088225 2.094228 3.489017 4.025887 3.538647 14 H 2.094228 1.088225 2.206734 3.538648 4.025883 15 H 3.236631 2.136167 1.100223 2.155672 3.384319 16 H 3.199590 2.123024 1.099419 2.142305 3.344571 17 H 2.123023 3.199581 3.778959 3.344565 2.142304 18 H 2.136169 3.236638 3.833878 3.384329 2.155670 19 H 4.503049 3.910251 2.689665 2.150684 3.219792 20 H 5.017390 4.333171 2.873073 2.159555 3.468290 21 H 6.252409 5.990299 4.767409 3.518731 4.009451 22 H 5.990301 6.252407 5.481654 4.009445 3.518734 23 H 3.910265 4.503067 4.314157 3.219805 2.150690 24 H 4.333180 5.017392 4.780121 3.468280 2.159555 25 H 4.342888 4.342887 3.515489 2.227101 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959609 0.000000 8 C 4.393821 1.505293 0.000000 9 C 3.904855 2.505364 1.335502 0.000000 10 C 2.559937 3.003326 2.505366 1.505292 0.000000 11 C 2.622136 2.571666 3.028215 3.028212 2.571659 12 Cl 3.231360 4.135377 4.777762 4.777761 4.135376 13 H 2.206736 5.423827 6.240572 5.977835 4.711546 14 H 3.489017 4.711538 5.977832 6.240570 5.423831 15 H 3.833871 3.021541 4.416136 5.042899 4.739424 16 H 3.778967 2.578161 3.999639 4.662916 4.423577 17 H 1.099419 4.423560 4.662909 3.999637 2.578169 18 H 1.100223 4.739428 5.042903 4.416132 3.021530 19 H 4.314131 1.100832 2.129411 3.087927 3.529598 20 H 4.780124 1.099820 2.146858 3.320263 3.954267 21 H 5.481654 2.219348 1.088036 2.097960 3.487319 22 H 4.767408 3.487318 2.097960 1.088036 2.219345 23 H 2.689662 3.529611 3.087937 2.129412 1.100832 24 H 2.873084 3.954261 3.320259 2.146855 1.099820 25 H 3.515496 2.701201 2.722355 2.722350 2.701187 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275170 4.182356 0.000000 14 H 4.275167 4.182348 2.403768 0.000000 15 H 2.862587 3.026716 4.125369 2.519485 0.000000 16 H 3.513860 4.307731 4.093341 2.532550 1.748558 17 H 3.513867 4.307756 2.532554 4.093332 4.707023 18 H 2.862606 3.026762 2.519485 4.125377 4.439240 19 H 3.486325 4.978560 5.523091 4.637178 3.302058 20 H 2.946847 4.241084 6.096303 5.061449 2.935478 21 H 3.953832 5.633805 7.306297 6.898591 5.162636 22 H 3.953828 5.633806 6.898594 7.306295 6.111315 23 H 3.486325 4.978565 4.637192 5.523112 5.246600 24 H 2.946827 4.241074 5.061463 6.096307 5.471835 25 H 1.084343 2.373807 5.323229 5.323227 3.645483 16 17 18 19 20 16 H 0.000000 17 H 4.302239 0.000000 18 H 4.707035 1.748558 0.000000 19 H 2.259584 4.606050 5.246582 0.000000 20 H 2.872729 5.377601 5.471855 1.749756 0.000000 21 H 4.738957 5.729137 6.111320 2.660917 2.460177 22 H 5.729146 4.738957 5.162630 4.012765 4.198288 23 H 4.606096 2.259580 3.302032 3.744608 4.587929 24 H 5.377612 2.872763 2.935473 4.587914 4.803542 25 H 4.285285 4.285292 3.645498 3.761797 2.914754 21 22 23 24 25 21 H 0.000000 22 H 2.409292 0.000000 23 H 4.012774 2.660909 0.000000 24 H 4.198282 2.460173 1.749755 0.000000 25 H 3.471625 3.471618 3.761789 2.914721 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 2.012057 1.407259 -0.665900 2 6 0 2.012058 1.407208 0.665992 3 6 0 0.912755 0.840648 1.519218 4 6 0 -0.252522 0.203231 0.766661 5 6 0 -0.252521 0.203288 -0.766650 6 6 0 0.912744 0.840773 -1.519163 7 6 0 -1.591100 0.308037 1.501674 8 6 0 -2.794985 -0.040022 0.667755 9 6 0 -2.794986 -0.039977 -0.667748 10 6 0 -1.591105 0.308133 -1.501651 11 6 0 -0.029542 -1.077550 -0.000041 12 17 0 1.536624 -1.942175 -0.000066 13 1 0 2.854016 1.840994 -1.201822 14 1 0 2.854019 1.840902 1.201946 15 1 0 1.336932 0.105792 2.219611 16 1 0 0.514103 1.647130 2.151186 17 1 0 0.514085 1.647314 -2.151053 18 1 0 1.336912 0.105981 -2.219629 19 1 0 -1.706814 1.338109 1.872341 20 1 0 -1.561301 -0.323270 2.401767 21 1 0 -3.710156 -0.280928 1.204643 22 1 0 -3.710159 -0.280847 -1.204650 23 1 0 -1.706825 1.338222 -1.872267 24 1 0 -1.561309 -0.323130 -2.401775 25 1 0 -0.833243 -1.805468 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234211 0.6812492 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 808.7117542998 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) = -887.153374235 A.U. after 7 cycles Convg = 0.8560D-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 -0.000004347 -0.000016420 0.000002895 2 6 -0.000003008 -0.000010608 0.000013679 3 6 0.000011849 -0.000002866 -0.000006281 4 6 -0.000017146 0.000012911 -0.000021265 5 6 -0.000011331 0.000027670 0.000000962 6 6 0.000012886 0.000001829 0.000003130 7 6 -0.000001641 -0.000006213 0.000019675 8 6 0.000009744 0.000017213 0.000008418 9 6 0.000005786 0.000000162 -0.000021050 10 6 -0.000005501 -0.000020083 -0.000002554 11 6 0.000023894 -0.000065076 0.000034863 12 17 0.000011378 0.000031855 -0.000020208 13 1 0.000004286 -0.000006577 0.000002250 14 1 0.000004645 -0.000005792 0.000003880 15 1 0.000000976 -0.000000317 0.000004175 16 1 -0.000002335 -0.000004767 0.000004258 17 1 -0.000002304 -0.000005848 0.000002665 18 1 0.000000108 -0.000003954 -0.000001586 19 1 -0.000004307 0.000003945 -0.000003155 20 1 -0.000003989 0.000005017 -0.000004189 21 1 -0.000012636 0.000004406 -0.000008495 22 1 -0.000010795 0.000011047 0.000002851 23 1 -0.000004178 0.000004982 -0.000001253 24 1 -0.000003705 0.000006750 -0.000001385 25 1 0.000001672 0.000020735 -0.000012279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065076 RMS 0.000013524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035818 RMS 0.000004934 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= -1.02D-06 DEPred=-6.33D-07 R= 1.61D+00 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.1733D+00 7.7038D-02 Trust test= 1.61D+00 RLast= 2.57D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00111 0.00257 0.01072 0.01225 0.01539 Eigenvalues --- 0.01628 0.01837 0.01876 0.02003 0.02077 Eigenvalues --- 0.02745 0.02930 0.03203 0.03812 0.03872 Eigenvalues --- 0.04248 0.04521 0.05073 0.05831 0.05888 Eigenvalues --- 0.05894 0.06115 0.09717 0.09826 0.09891 Eigenvalues --- 0.10040 0.10052 0.10160 0.10320 0.10431 Eigenvalues --- 0.11469 0.11681 0.15347 0.15990 0.15995 Eigenvalues --- 0.16000 0.16059 0.18413 0.18641 0.18942 Eigenvalues --- 0.21603 0.21932 0.21995 0.24181 0.25817 Eigenvalues --- 0.29899 0.30714 0.30743 0.31321 0.31709 Eigenvalues --- 0.32245 0.32289 0.32294 0.32308 0.32320 Eigenvalues --- 0.32395 0.32450 0.32659 0.32742 0.33371 Eigenvalues --- 0.33553 0.33838 0.34167 0.34210 0.34287 Eigenvalues --- 0.34594 0.35005 0.56685 0.57603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.87800651D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07790 -0.03468 -0.14627 0.16697 -0.06393 Iteration 1 RMS(Cart)= 0.00010162 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 2.51691 -0.00001 0.00002 -0.00003 -0.00001 2.51690 R2 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R3 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R4 2.83928 0.00001 0.00000 0.00002 0.00002 2.83930 R5 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R6 2.88486 0.00000 0.00002 -0.00001 0.00001 2.88487 R7 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R8 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R9 2.89754 0.00000 -0.00006 0.00000 -0.00005 2.89748 R10 2.89259 -0.00001 -0.00001 -0.00001 -0.00002 2.89257 R11 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R12 2.88485 0.00000 0.00002 -0.00001 0.00001 2.88486 R13 2.89260 -0.00001 -0.00002 -0.00001 -0.00003 2.89257 R14 2.85214 0.00002 0.00008 0.00001 0.00009 2.85223 R15 2.07760 0.00000 0.00000 -0.00001 0.00000 2.07760 R16 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R17 2.84459 0.00001 0.00001 0.00001 0.00003 2.84462 R18 2.08027 0.00000 0.00000 0.00001 0.00001 2.08028 R19 2.07836 0.00000 0.00000 -0.00001 -0.00001 2.07835 R20 2.52373 -0.00001 0.00001 -0.00003 -0.00001 2.52372 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 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 3.38068 -0.00004 -0.00018 -0.00004 -0.00022 3.38046 R27 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 A1 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17472 A2 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A3 2.02271 0.00000 0.00000 0.00000 0.00001 2.02272 A4 2.17474 0.00000 -0.00001 0.00000 -0.00001 2.17473 A5 2.08574 0.00000 0.00001 -0.00001 0.00000 2.08575 A6 2.02271 0.00000 0.00000 0.00001 0.00001 2.02271 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 1.89138 0.00000 -0.00002 0.00001 -0.00001 1.89137 A10 1.90627 0.00000 0.00000 0.00001 0.00001 1.90628 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 2.08515 0.00000 -0.00003 0.00000 -0.00003 2.08512 A16 2.07166 0.00000 0.00001 -0.00003 -0.00003 2.07163 A17 2.01665 -0.00001 -0.00003 -0.00001 -0.00005 2.01660 A18 2.08627 0.00000 0.00000 0.00000 0.00000 2.08628 A19 2.07165 0.00000 0.00001 -0.00003 -0.00002 2.07163 A20 1.98473 0.00001 0.00002 0.00002 0.00004 1.98477 A21 2.08516 0.00000 -0.00003 0.00000 -0.00003 2.08513 A22 2.01664 -0.00001 -0.00003 -0.00001 -0.00004 2.01659 A23 2.02193 0.00000 0.00002 -0.00001 0.00001 2.02194 A24 1.89137 0.00000 -0.00002 0.00001 -0.00001 1.89137 A25 1.90846 0.00000 0.00003 -0.00006 -0.00003 1.90843 A26 1.88901 0.00000 0.00000 0.00002 0.00002 1.88903 A27 1.90627 0.00000 0.00000 0.00002 0.00001 1.90629 A28 1.83778 0.00000 -0.00003 0.00003 0.00000 1.83778 A29 2.00153 0.00001 -0.00001 0.00003 0.00003 2.00156 A30 1.89407 0.00000 -0.00001 0.00001 0.00001 1.89408 A31 1.90709 0.00000 0.00001 0.00000 0.00001 1.90710 A32 1.89529 0.00000 -0.00001 -0.00003 -0.00004 1.89525 A33 1.92019 0.00000 0.00002 -0.00001 0.00001 1.92020 A34 1.83837 0.00000 -0.00001 -0.00002 -0.00002 1.83835 A35 2.15794 -0.00001 -0.00001 -0.00003 -0.00005 2.15789 A36 2.03816 -0.00001 0.00001 -0.00004 -0.00002 2.03814 A37 2.08685 0.00001 0.00000 0.00007 0.00007 2.08692 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 2.03815 -0.00001 0.00002 -0.00004 -0.00002 2.03813 A41 2.00154 0.00001 -0.00001 0.00003 0.00003 2.00156 A42 1.89408 0.00000 -0.00001 0.00001 0.00000 1.89408 A43 1.90708 0.00000 0.00002 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 0.00000 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 -0.00010 -0.00005 -0.00015 2.04884 A49 2.14062 0.00000 0.00007 -0.00003 0.00003 2.14065 A50 2.04899 -0.00001 -0.00010 -0.00005 -0.00015 2.04884 A51 1.90121 0.00001 0.00007 0.00009 0.00016 1.90137 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14142 0.00000 0.00002 0.00007 0.00008 3.14150 D3 -3.14141 0.00000 -0.00002 -0.00007 -0.00009 -3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02391 0.00000 0.00014 -0.00008 0.00006 -0.02385 D6 2.10216 0.00000 0.00013 -0.00005 0.00008 2.10225 D7 -2.18646 0.00000 0.00010 -0.00004 0.00006 -2.18639 D8 3.11752 0.00000 0.00015 -0.00001 0.00014 3.11766 D9 -1.03960 0.00000 0.00015 0.00002 0.00017 -1.03943 D10 0.95497 0.00000 0.00012 0.00002 0.00014 0.95511 D11 0.02389 0.00000 -0.00013 0.00008 -0.00005 0.02384 D12 2.18644 0.00000 -0.00010 0.00005 -0.00006 2.18638 D13 -2.10218 0.00000 -0.00013 0.00005 -0.00008 -2.10226 D14 -3.11753 0.00000 -0.00015 0.00002 -0.00013 -3.11766 D15 -0.95498 0.00000 -0.00012 -0.00002 -0.00014 -0.95512 D16 1.03958 0.00000 -0.00015 -0.00002 -0.00016 1.03942 D17 -0.02260 0.00000 0.00013 -0.00008 0.00005 -0.02255 D18 -2.61262 0.00000 0.00007 -0.00006 0.00001 -2.61261 D19 1.19017 0.00000 0.00015 -0.00008 0.00007 1.19025 D20 -2.18628 0.00000 0.00008 0.00000 0.00007 -2.18621 D21 1.50688 0.00000 0.00002 0.00002 0.00004 1.50692 D22 -0.97351 0.00000 0.00010 0.00000 0.00010 -0.97341 D23 2.10473 0.00000 0.00011 -0.00005 0.00006 2.10479 D24 -0.48529 0.00000 0.00006 -0.00003 0.00003 -0.48527 D25 -2.96568 0.00000 0.00014 -0.00005 0.00009 -2.96560 D26 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D27 -2.56289 0.00000 -0.00006 0.00001 -0.00005 -2.56294 D28 2.56286 0.00000 0.00006 0.00000 0.00006 2.56292 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D30 2.92330 0.00000 0.00009 0.00008 0.00017 2.92347 D31 0.80096 0.00000 0.00011 0.00009 0.00020 0.80116 D32 -1.19503 0.00000 0.00012 0.00010 0.00022 -1.19481 D33 0.32830 0.00000 0.00004 0.00009 0.00013 0.32843 D34 -1.79404 0.00000 0.00006 0.00009 0.00015 -1.79388 D35 2.49316 0.00000 0.00007 0.00011 0.00017 2.49333 D36 -0.85249 0.00000 0.00002 0.00011 0.00012 -0.85237 D37 -2.97483 0.00000 0.00004 0.00011 0.00015 -2.97469 D38 1.31236 0.00000 0.00004 0.00012 0.00017 1.31253 D39 0.05740 0.00000 0.00001 -0.00003 -0.00002 0.05738 D40 2.50092 0.00001 0.00008 0.00004 0.00011 2.50103 D41 -2.41147 0.00000 0.00006 -0.00006 0.00000 -2.41146 D42 0.03205 0.00001 0.00014 0.00001 0.00014 0.03219 D43 0.02262 0.00000 -0.00013 0.00007 -0.00006 0.02256 D44 -2.10471 0.00000 -0.00012 0.00005 -0.00007 -2.10477 D45 2.18630 0.00000 -0.00008 0.00000 -0.00008 2.18622 D46 2.61264 0.00000 -0.00008 0.00005 -0.00002 2.61262 D47 0.48532 0.00000 -0.00006 0.00003 -0.00003 0.48528 D48 -1.50686 0.00000 -0.00002 -0.00002 -0.00005 -1.50691 D49 -1.19016 0.00000 -0.00015 0.00007 -0.00008 -1.19024 D50 2.96570 0.00000 -0.00014 0.00004 -0.00009 2.96561 D51 0.97353 0.00000 -0.00010 -0.00001 -0.00011 0.97342 D52 -0.32828 0.00000 -0.00004 -0.00010 -0.00014 -0.32842 D53 1.79407 0.00000 -0.00007 -0.00010 -0.00017 1.79390 D54 -2.49313 0.00000 -0.00007 -0.00012 -0.00019 -2.49332 D55 -2.92328 0.00000 -0.00009 -0.00009 -0.00018 -2.92346 D56 -0.80094 0.00000 -0.00012 -0.00009 -0.00021 -0.80115 D57 1.19505 0.00000 -0.00012 -0.00011 -0.00023 1.19482 D58 0.85251 0.00000 -0.00002 -0.00011 -0.00013 0.85238 D59 2.97485 0.00000 -0.00004 -0.00011 -0.00016 2.97470 D60 -1.31234 0.00000 -0.00005 -0.00013 -0.00018 -1.31252 D61 -0.05740 0.00000 -0.00001 0.00003 0.00002 -0.05738 D62 -2.50092 -0.00001 -0.00008 -0.00003 -0.00011 -2.50103 D63 2.41147 0.00000 -0.00007 0.00006 -0.00001 2.41146 D64 -0.03205 -0.00001 -0.00013 -0.00001 -0.00014 -0.03219 D65 -0.34662 0.00000 -0.00004 -0.00010 -0.00013 -0.34675 D66 2.81844 0.00000 -0.00002 -0.00001 -0.00003 2.81841 D67 1.77505 0.00000 -0.00005 -0.00008 -0.00013 1.77492 D68 -1.34308 0.00000 -0.00004 0.00000 -0.00003 -1.34311 D69 -2.50450 0.00000 -0.00006 -0.00012 -0.00018 -2.50468 D70 0.66056 0.00000 -0.00004 -0.00003 -0.00008 0.66048 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -3.11751 0.00000 0.00002 0.00009 0.00011 -3.11740 D73 3.11751 0.00000 -0.00002 -0.00009 -0.00011 3.11740 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 0.34661 0.00000 0.00004 0.00010 0.00014 0.34675 D76 -1.77507 0.00000 0.00006 0.00008 0.00015 -1.77493 D77 2.50448 0.00000 0.00007 0.00012 0.00019 2.50467 D78 -2.81844 0.00000 0.00002 0.00001 0.00003 -2.81841 D79 1.34306 0.00000 0.00004 0.00000 0.00004 1.34310 D80 -0.66057 0.00000 0.00005 0.00004 0.00008 -0.66049 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.386209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3319 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5307 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5266 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R15 R(6,17) 1.0994 -DE/DX = 0.0 ! ! R16 R(6,18) 1.1002 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3355 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -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(2,1,6) 124.6031 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.5043 -DE/DX = 0.0 ! ! A3 A(6,1,13) 115.8926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6033 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.5042 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8483 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3467 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3679 -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) 119.5344 -DE/DX = 0.0 ! ! A14 A(3,4,7) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4703 -DE/DX = 0.0 ! ! A16 A(5,4,7) 118.6973 -DE/DX = 0.0 ! ! A17 A(7,4,11) 115.5455 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.5347 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.697 -DE/DX = 0.0 ! ! A20 A(6,5,10) 113.7165 -DE/DX = 0.0 ! ! A21 A(6,5,11) 119.471 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5448 -DE/DX = 0.0 ! ! A23 A(1,6,5) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3678 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.3469 -DE/DX = 0.0 ! ! A26 A(5,6,17) 108.2325 -DE/DX = 0.0 ! ! A27 A(5,6,18) 109.2215 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.297 -DE/DX = 0.0 ! ! A29 A(4,7,8) 114.6794 -DE/DX = 0.0 ! ! A30 A(4,7,19) 108.5224 -DE/DX = 0.0 ! ! A31 A(4,7,20) 109.2679 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.019 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3309 -DE/DX = 0.0 ! ! A35 A(7,8,9) 123.6408 -DE/DX = 0.0 ! ! A36 A(7,8,21) 116.7779 -DE/DX = 0.0 ! ! A37 A(9,8,21) 119.5678 -DE/DX = 0.0 ! ! A38 A(8,9,10) 123.641 -DE/DX = 0.0 ! ! A39 A(8,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7777 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6795 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5227 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2678 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5924 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0187 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3308 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6481 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3984 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6483 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3984 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9903 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9897 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3698 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 120.4449 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -125.2747 -DE/DX = 0.0 ! ! D8 D(13,1,6,5) 178.6207 -DE/DX = 0.0 ! ! D9 D(13,1,6,17) -59.5645 -DE/DX = 0.0 ! ! D10 D(13,1,6,18) 54.7159 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.3688 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 125.2735 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -120.4461 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6213 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7166 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5638 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.2948 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -149.6921 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 68.1919 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -125.2646 -DE/DX = 0.0 ! ! D21 D(15,3,4,7) 86.3381 -DE/DX = 0.0 ! ! D22 D(15,3,4,11) -55.7779 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 120.5922 -DE/DX = 0.0 ! ! D24 D(16,3,4,7) -27.8051 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -169.9212 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) -146.8425 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) 146.8411 -DE/DX = 0.0 ! ! D29 D(7,4,5,10) -0.0008 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) 167.4928 -DE/DX = 0.0 ! ! D31 D(3,4,7,19) 45.8918 -DE/DX = 0.0 ! ! D32 D(3,4,7,20) -68.4701 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) 18.8103 -DE/DX = 0.0 ! ! D34 D(5,4,7,19) -102.7908 -DE/DX = 0.0 ! ! D35 D(5,4,7,20) 142.8473 -DE/DX = 0.0 ! ! D36 D(11,4,7,8) -48.8443 -DE/DX = 0.0 ! ! D37 D(11,4,7,19) -170.4453 -DE/DX = 0.0 ! ! D38 D(11,4,7,20) 75.1928 -DE/DX = 0.0 ! ! D39 D(3,4,11,12) 3.289 -DE/DX = 0.0 ! ! D40 D(3,4,11,25) 143.2922 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) -138.1668 -DE/DX = 0.0 ! ! D42 D(7,4,11,25) 1.8365 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) 1.296 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -120.5907 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 125.266 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) 149.6933 -DE/DX = 0.0 ! ! D47 D(10,5,6,17) 27.8065 -DE/DX = 0.0 ! ! D48 D(10,5,6,18) -86.3367 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -68.191 -DE/DX = 0.0 ! ! D50 D(11,5,6,17) 169.9223 -DE/DX = 0.0 ! ! D51 D(11,5,6,18) 55.779 -DE/DX = 0.0 ! ! D52 D(4,5,10,9) -18.809 -DE/DX = 0.0 ! ! D53 D(4,5,10,23) 102.7924 -DE/DX = 0.0 ! ! D54 D(4,5,10,24) -142.8457 -DE/DX = 0.0 ! ! D55 D(6,5,10,9) -167.4918 -DE/DX = 0.0 ! ! D56 D(6,5,10,23) -45.8903 -DE/DX = 0.0 ! ! D57 D(6,5,10,24) 68.4715 -DE/DX = 0.0 ! ! D58 D(11,5,10,9) 48.8451 -DE/DX = 0.0 ! ! D59 D(11,5,10,23) 170.4465 -DE/DX = 0.0 ! ! D60 D(11,5,10,24) -75.1916 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -3.2885 -DE/DX = 0.0 ! ! D62 D(6,5,11,25) -143.2921 -DE/DX = 0.0 ! ! D63 D(10,5,11,12) 138.1672 -DE/DX = 0.0 ! ! D64 D(10,5,11,25) -1.8364 -DE/DX = 0.0 ! ! D65 D(4,7,8,9) -19.8599 -DE/DX = 0.0 ! ! D66 D(4,7,8,21) 161.4845 -DE/DX = 0.0 ! ! D67 D(19,7,8,9) 101.703 -DE/DX = 0.0 ! ! D68 D(19,7,8,21) -76.9526 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) -143.497 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) 37.8473 -DE/DX = 0.0 ! ! D71 D(7,8,9,10) 0.0002 -DE/DX = 0.0 ! ! D72 D(7,8,9,22) -178.6201 -DE/DX = 0.0 ! ! D73 D(21,8,9,10) 178.6203 -DE/DX = 0.0 ! ! D74 D(21,8,9,22) 0.0001 -DE/DX = 0.0 ! ! D75 D(8,9,10,5) 19.8592 -DE/DX = 0.0 ! ! D76 D(8,9,10,23) -101.7042 -DE/DX = 0.0 ! ! D77 D(8,9,10,24) 143.4961 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.485 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9516 -DE/DX = 0.0 ! ! D80 D(22,9,10,24) -37.8481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831911 -0.337972 1.344147 2 6 0 1.661865 -1.007850 0.205603 3 6 0 2.693058 -1.118344 -0.881543 4 6 0 4.025280 -0.424802 -0.608242 5 6 0 4.221041 0.346378 0.702483 6 6 0 3.080973 0.409827 1.715758 7 6 0 4.725753 0.082511 -1.871172 8 6 0 5.877259 1.018461 -1.618311 9 6 0 6.047770 1.690151 -0.476679 10 6 0 5.109212 1.593030 0.696172 11 6 0 4.935127 -0.962669 0.469176 12 17 0 4.560342 -2.445318 1.397476 13 1 0 1.027252 -0.312592 2.076344 14 1 0 0.720356 -1.521572 0.021525 15 1 0 2.876341 -2.180244 -1.103501 16 1 0 2.269453 -0.697944 -1.804877 17 1 0 2.818726 1.465897 1.872806 18 1 0 3.443105 0.052503 2.691294 19 1 0 3.983940 0.600175 -2.498521 20 1 0 5.063249 -0.776728 -2.469007 21 1 0 6.585397 1.155689 -2.432886 22 1 0 6.893005 2.367442 -0.373342 23 1 0 4.462051 2.483521 0.702496 24 1 0 5.676564 1.639199 1.637227 25 1 0 6.003170 -0.922750 0.286173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331892 0.000000 3 C 2.510827 1.502482 0.000000 4 C 2.937725 2.566714 1.526601 0.000000 5 C 2.566712 2.937721 2.643725 1.533310 0.000000 6 C 1.502482 2.510826 3.038381 2.643728 1.526599 7 C 4.346195 3.858665 2.559936 1.530693 2.635918 8 C 5.194315 5.020173 3.904856 2.555988 2.929307 9 C 5.020175 5.194313 4.393820 2.929301 2.555991 10 C 3.858671 4.346198 3.959613 2.635915 1.530695 11 C 3.284170 3.284167 2.622127 1.509288 1.509290 12 Cl 3.447910 3.447904 3.231337 2.896840 2.896844 13 H 1.088225 2.094228 3.489017 4.025887 3.538647 14 H 2.094228 1.088225 2.206734 3.538648 4.025883 15 H 3.236631 2.136167 1.100223 2.155672 3.384319 16 H 3.199590 2.123024 1.099419 2.142305 3.344571 17 H 2.123023 3.199581 3.778959 3.344565 2.142304 18 H 2.136169 3.236638 3.833878 3.384329 2.155670 19 H 4.503049 3.910251 2.689665 2.150684 3.219792 20 H 5.017390 4.333171 2.873073 2.159555 3.468290 21 H 6.252409 5.990299 4.767409 3.518731 4.009451 22 H 5.990301 6.252407 5.481654 4.009445 3.518734 23 H 3.910265 4.503067 4.314157 3.219805 2.150690 24 H 4.333180 5.017392 4.780121 3.468280 2.159555 25 H 4.342888 4.342887 3.515489 2.227101 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959609 0.000000 8 C 4.393821 1.505293 0.000000 9 C 3.904855 2.505364 1.335502 0.000000 10 C 2.559937 3.003326 2.505366 1.505292 0.000000 11 C 2.622136 2.571666 3.028215 3.028212 2.571659 12 Cl 3.231360 4.135377 4.777762 4.777761 4.135376 13 H 2.206736 5.423827 6.240572 5.977835 4.711546 14 H 3.489017 4.711538 5.977832 6.240570 5.423831 15 H 3.833871 3.021541 4.416136 5.042899 4.739424 16 H 3.778967 2.578161 3.999639 4.662916 4.423577 17 H 1.099419 4.423560 4.662909 3.999637 2.578169 18 H 1.100223 4.739428 5.042903 4.416132 3.021530 19 H 4.314131 1.100832 2.129411 3.087927 3.529598 20 H 4.780124 1.099820 2.146858 3.320263 3.954267 21 H 5.481654 2.219348 1.088036 2.097960 3.487319 22 H 4.767408 3.487318 2.097960 1.088036 2.219345 23 H 2.689662 3.529611 3.087937 2.129412 1.100832 24 H 2.873084 3.954261 3.320259 2.146855 1.099820 25 H 3.515496 2.701201 2.722355 2.722350 2.701187 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275170 4.182356 0.000000 14 H 4.275167 4.182348 2.403768 0.000000 15 H 2.862587 3.026716 4.125369 2.519485 0.000000 16 H 3.513860 4.307731 4.093341 2.532550 1.748558 17 H 3.513867 4.307756 2.532554 4.093332 4.707023 18 H 2.862606 3.026762 2.519485 4.125377 4.439240 19 H 3.486325 4.978560 5.523091 4.637178 3.302058 20 H 2.946847 4.241084 6.096303 5.061449 2.935478 21 H 3.953832 5.633805 7.306297 6.898591 5.162636 22 H 3.953828 5.633806 6.898594 7.306295 6.111315 23 H 3.486325 4.978565 4.637192 5.523112 5.246600 24 H 2.946827 4.241074 5.061463 6.096307 5.471835 25 H 1.084343 2.373807 5.323229 5.323227 3.645483 16 17 18 19 20 16 H 0.000000 17 H 4.302239 0.000000 18 H 4.707035 1.748558 0.000000 19 H 2.259584 4.606050 5.246582 0.000000 20 H 2.872729 5.377601 5.471855 1.749756 0.000000 21 H 4.738957 5.729137 6.111320 2.660917 2.460177 22 H 5.729146 4.738957 5.162630 4.012765 4.198288 23 H 4.606096 2.259580 3.302032 3.744608 4.587929 24 H 5.377612 2.872763 2.935473 4.587914 4.803542 25 H 4.285285 4.285292 3.645498 3.761797 2.914754 21 22 23 24 25 21 H 0.000000 22 H 2.409292 0.000000 23 H 4.012774 2.660909 0.000000 24 H 4.198282 2.460173 1.749755 0.000000 25 H 3.471625 3.471618 3.761789 2.914721 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 2.012057 1.407259 -0.665900 2 6 0 2.012058 1.407208 0.665992 3 6 0 0.912755 0.840648 1.519218 4 6 0 -0.252522 0.203231 0.766661 5 6 0 -0.252521 0.203288 -0.766650 6 6 0 0.912744 0.840773 -1.519163 7 6 0 -1.591100 0.308037 1.501674 8 6 0 -2.794985 -0.040022 0.667755 9 6 0 -2.794986 -0.039977 -0.667748 10 6 0 -1.591105 0.308133 -1.501651 11 6 0 -0.029542 -1.077550 -0.000041 12 17 0 1.536624 -1.942175 -0.000066 13 1 0 2.854016 1.840994 -1.201822 14 1 0 2.854019 1.840902 1.201946 15 1 0 1.336932 0.105792 2.219611 16 1 0 0.514103 1.647130 2.151186 17 1 0 0.514085 1.647314 -2.151053 18 1 0 1.336912 0.105981 -2.219629 19 1 0 -1.706814 1.338109 1.872341 20 1 0 -1.561301 -0.323270 2.401767 21 1 0 -3.710156 -0.280928 1.204643 22 1 0 -3.710159 -0.280847 -1.204650 23 1 0 -1.706825 1.338222 -1.872267 24 1 0 -1.561309 -0.323130 -2.401775 25 1 0 -0.833243 -1.805468 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234211 0.6812492 ********************************************************************** 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 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82245 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 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807939 0.706333 -0.039561 -0.008464 -0.033681 0.368307 2 C 0.706333 4.807937 0.368307 -0.033681 -0.008464 -0.039561 3 C -0.039561 0.368307 4.957596 0.375595 -0.031126 -0.031270 4 C -0.008464 -0.033681 0.375595 5.028153 0.343300 -0.031126 5 C -0.033681 -0.008464 -0.031126 0.343300 5.028154 0.375596 6 C 0.368307 -0.039561 -0.031270 -0.031126 0.375596 4.957594 7 C 0.000336 0.002619 -0.031511 0.376094 -0.031041 0.002357 8 C -0.000014 -0.000113 0.003587 -0.033528 -0.012677 0.000491 9 C -0.000113 -0.000014 0.000491 -0.012677 -0.033527 0.003587 10 C 0.002619 0.000336 0.002357 -0.031042 0.376092 -0.031511 11 C -0.001958 -0.001959 -0.028570 0.176044 0.176044 -0.028570 12 Cl -0.001722 -0.001723 -0.004230 -0.044418 -0.044418 -0.004229 13 H 0.369657 -0.036715 0.006549 0.000096 0.004259 -0.051157 14 H -0.036715 0.369657 -0.051157 0.004259 0.000096 0.006549 15 H -0.000349 -0.033707 0.364178 -0.029278 0.003930 0.000617 16 H -0.000331 -0.033912 0.372462 -0.042286 -0.000402 0.000879 17 H -0.033912 -0.000331 0.000879 -0.000403 -0.042286 0.372462 18 H -0.033707 -0.000349 0.000617 0.003930 -0.029278 0.364178 19 H 0.000021 0.000151 -0.009549 -0.033872 -0.003307 0.000135 20 H -0.000009 -0.000025 -0.000769 -0.035064 0.005312 -0.000116 21 H 0.000000 0.000001 -0.000125 0.003883 0.000050 0.000003 22 H 0.000001 0.000000 0.000003 0.000050 0.003883 -0.000125 23 H 0.000151 0.000021 0.000135 -0.003307 -0.033872 -0.009549 24 H -0.000025 -0.000009 -0.000116 0.005312 -0.035064 -0.000768 25 H -0.000137 -0.000137 0.001577 -0.030059 -0.030059 0.001577 7 8 9 10 11 12 1 C 0.000336 -0.000014 -0.000113 0.002619 -0.001958 -0.001722 2 C 0.002619 -0.000113 -0.000014 0.000336 -0.001959 -0.001723 3 C -0.031511 0.003587 0.000491 0.002357 -0.028570 -0.004230 4 C 0.376094 -0.033528 -0.012677 -0.031042 0.176044 -0.044418 5 C -0.031041 -0.012677 -0.033527 0.376092 0.176044 -0.044418 6 C 0.002357 0.000491 0.003587 -0.031511 -0.028570 -0.004229 7 C 4.944711 0.372701 -0.046134 -0.025942 -0.030967 0.002103 8 C 0.372701 4.844529 0.691453 -0.046134 -0.005429 0.000098 9 C -0.046134 0.691453 4.844529 0.372701 -0.005429 0.000098 10 C -0.025942 -0.046134 0.372701 4.944713 -0.030966 0.002103 11 C -0.030967 -0.005429 -0.005429 -0.030966 5.404562 0.237614 12 Cl 0.002103 0.000098 0.000098 0.002103 0.237614 16.953254 13 H 0.000000 0.000000 0.000002 -0.000106 -0.000041 0.000061 14 H -0.000106 0.000002 0.000000 0.000000 -0.000041 0.000061 15 H -0.000508 -0.000122 -0.000010 -0.000145 -0.013597 0.006543 16 H -0.007780 0.000309 -0.000007 0.000044 0.005746 0.000152 17 H 0.000044 -0.000007 0.000309 -0.007780 0.005746 0.000152 18 H -0.000145 -0.000010 -0.000122 -0.000508 -0.013596 0.006542 19 H 0.369772 -0.035260 -0.004173 0.001556 0.006366 -0.000118 20 H 0.366387 -0.032689 0.002815 0.000292 -0.009403 0.000343 21 H -0.047781 0.371015 -0.038210 0.006119 0.000166 0.000004 22 H 0.006119 -0.038210 0.371015 -0.047782 0.000166 0.000004 23 H 0.001556 -0.004172 -0.035260 0.369773 0.006366 -0.000118 24 H 0.000292 0.002815 -0.032689 0.366386 -0.009403 0.000343 25 H -0.008238 0.007280 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.369657 -0.036715 -0.000349 -0.000331 -0.033912 -0.033707 2 C -0.036715 0.369657 -0.033707 -0.033912 -0.000331 -0.000349 3 C 0.006549 -0.051157 0.364178 0.372462 0.000879 0.000617 4 C 0.000096 0.004259 -0.029278 -0.042286 -0.000403 0.003930 5 C 0.004259 0.000096 0.003930 -0.000402 -0.042286 -0.029278 6 C -0.051157 0.006549 0.000617 0.000879 0.372462 0.364178 7 C 0.000000 -0.000106 -0.000508 -0.007780 0.000044 -0.000145 8 C 0.000000 0.000002 -0.000122 0.000309 -0.000007 -0.000010 9 C 0.000002 0.000000 -0.000010 -0.000007 0.000309 -0.000122 10 C -0.000106 0.000000 -0.000145 0.000044 -0.007780 -0.000508 11 C -0.000041 -0.000041 -0.013597 0.005746 0.005746 -0.013596 12 Cl 0.000061 0.000061 0.006543 0.000152 0.000152 0.006542 13 H 0.642882 -0.010687 -0.000144 -0.000163 -0.001253 -0.001278 14 H -0.010687 0.642882 -0.001278 -0.001253 -0.000163 -0.000144 15 H -0.000144 -0.001278 0.621374 -0.041544 -0.000030 0.000119 16 H -0.000163 -0.001253 -0.041544 0.636203 0.000059 -0.000030 17 H -0.001253 -0.000163 -0.000030 0.000059 0.636203 -0.041544 18 H -0.001278 -0.000144 0.000119 -0.000030 -0.041544 0.621376 19 H 0.000000 -0.000016 -0.000261 0.007771 -0.000014 0.000000 20 H 0.000000 0.000004 0.001926 -0.000557 -0.000001 0.000005 21 H 0.000000 0.000000 0.000004 -0.000006 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000004 23 H -0.000016 0.000000 0.000000 -0.000014 0.007771 -0.000261 24 H 0.000004 0.000000 0.000005 -0.000001 -0.000557 0.001926 25 H 0.000004 0.000004 0.000393 -0.000072 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 0.000001 0.000151 -0.000025 2 C 0.000151 -0.000025 0.000001 0.000000 0.000021 -0.000009 3 C -0.009549 -0.000769 -0.000125 0.000003 0.000135 -0.000116 4 C -0.033872 -0.035064 0.003883 0.000050 -0.003307 0.005312 5 C -0.003307 0.005312 0.000050 0.003883 -0.033872 -0.035064 6 C 0.000135 -0.000116 0.000003 -0.000125 -0.009549 -0.000768 7 C 0.369772 0.366387 -0.047781 0.006119 0.001556 0.000292 8 C -0.035260 -0.032689 0.371015 -0.038210 -0.004172 0.002815 9 C -0.004173 0.002815 -0.038210 0.371015 -0.035260 -0.032689 10 C 0.001556 0.000292 0.006119 -0.047782 0.369773 0.366386 11 C 0.006366 -0.009403 0.000166 0.000166 0.006366 -0.009403 12 Cl -0.000118 0.000343 0.000004 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000004 14 H -0.000016 0.000004 0.000000 0.000000 0.000000 0.000000 15 H -0.000261 0.001926 0.000004 0.000000 0.000000 0.000005 16 H 0.007771 -0.000557 -0.000006 0.000000 -0.000014 -0.000001 17 H -0.000014 -0.000001 0.000000 -0.000006 0.007771 -0.000557 18 H 0.000000 0.000005 0.000000 0.000004 -0.000261 0.001926 19 H 0.626788 -0.042121 0.001523 -0.000166 0.000210 -0.000047 20 H -0.042121 0.639003 -0.004324 -0.000153 -0.000047 0.000042 21 H 0.001523 -0.004324 0.635653 -0.010178 -0.000166 -0.000153 22 H -0.000166 -0.000153 -0.010178 0.635653 0.001523 -0.004324 23 H 0.000210 -0.000047 -0.000166 0.001523 0.626788 -0.042121 24 H -0.000047 0.000042 -0.000153 -0.004324 -0.042121 0.639003 25 H 0.000298 0.001139 -0.000201 -0.000201 0.000298 0.001139 25 1 C -0.000137 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C 0.001577 7 C -0.008238 8 C 0.007280 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H 0.000004 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563452 Mulliken atomic charges: 1 1 C -0.064667 2 C -0.064665 3 C -0.226350 4 C 0.052487 5 C 0.052486 6 C -0.226349 7 C -0.214939 8 C -0.085916 9 C -0.085917 10 C -0.214940 11 C -0.227969 12 Cl -0.062333 13 H 0.078046 14 H 0.078046 15 H 0.121884 16 H 0.104730 17 H 0.104731 18 H 0.121883 19 H 0.114310 20 H 0.108008 21 H 0.082723 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 0.013380 2 C 0.013381 3 C 0.000265 4 C 0.052487 5 C 0.052486 6 C 0.000266 7 C 0.007379 8 C -0.003194 9 C -0.003194 10 C 0.007378 11 C -0.078301 12 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2041.7459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6370 Y= 1.4852 Z= 0.0001 Tot= 2.2103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3718 YY= -81.7693 ZZ= -73.6259 XY= 3.7651 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5755 YYY= -4.7463 ZZZ= 0.0002 XYY= -0.0181 XXY= -0.0476 XXZ= 0.0001 XZZ= 0.2499 YZZ= 1.5001 YYZ= -0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1601 YYYY= -685.2002 ZZZZ= -633.7480 XXXY= 13.9740 XXXZ= 0.0006 YYYX= -10.4319 YYYZ= -0.0011 ZZZX= 0.0001 ZZZY= 0.0006 XXYY= -353.5593 XXZZ= -328.6885 YYZZ= -212.2978 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= 1.7781 N-N= 8.087117542998D+02 E-N=-3.698873813330D+03 KE= 8.815270237739D+02 Test job not archived. 1\1\GINC-CX1-7-34-2\FOpt\RB3LYP\6-31G(d,p)\C11H13Cl1\SCAN-USER-1\13-Ma r-2013\0\\# RB3LYP/6-31G(d,p) Freq Opt Test\\[No Title]\\0,1\C,1.83191 12838,-0.3379719444,1.3441473015\C,1.6618651894,-1.0078502151,0.205602 6881\C,2.693057533,-1.1183436286,-0.8815433796\C,4.0252801308,-0.42480 17835,-0.608241913\C,4.2210408851,0.3463780735,0.7024830659\C,3.080973 2723,0.4098269925,1.715757891\C,4.7257533351,0.0825113214,-1.871172129 8\C,5.8772586124,1.0184613754,-1.6183108614\C,6.0477702608,1.690151416 9,-0.4766787193\C,5.1092116244,1.5930301765,0.6961722424\C,4.935127078 6,-0.9626687956,0.4691756488\Cl,4.5603416802,-2.4453175818,1.397476011 5\H,1.0272520722,-0.3125919112,2.0763442118\H,0.720356328,-1.521571957 3,0.021525367\H,2.8763407475,-2.1802442786,-1.1035009908\H,2.269453263 2,-0.6979439573,-1.8048768075\H,2.8187258097,1.4658971105,1.8728059243 \H,3.4431050521,0.0525027034,2.691293711\H,3.9839395825,0.6001752302,- 2.4985210695\H,5.0632494022,-0.7767284583,-2.469006959\H,6.5853965189, 1.1556888024,-2.4328855234\H,6.8930051156,2.3674417855,-0.3733417438\H ,4.4620511515,2.4835209131,0.7024960568\H,5.6765637653,1.6391989068,1. 6372266584\H,6.0031703054,-0.9227502964,0.2861733188\\Version=EM64L-G0 9RevC.01\State=1-A\HF=-887.1533742\RMSD=8.560e-09\RMSF=1.352e-05\Dipol e=-0.0168845,0.7504706,-0.4390254\Quadrupole=1.108447,-2.4628921,1.354 4451,1.8295537,-0.8019222,2.9094066\PG=C01 [X(C11H13Cl1)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 1 hours 42 minutes 35.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:57:01 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test 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,0,1.8319112838,-0.3379719444,1.3441473015 C,0,1.6618651894,-1.0078502151,0.2056026881 C,0,2.693057533,-1.1183436286,-0.8815433796 C,0,4.0252801308,-0.4248017835,-0.608241913 C,0,4.2210408851,0.3463780735,0.7024830659 C,0,3.0809732723,0.4098269925,1.715757891 C,0,4.7257533351,0.0825113214,-1.8711721298 C,0,5.8772586124,1.0184613754,-1.6183108614 C,0,6.0477702608,1.6901514169,-0.4766787193 C,0,5.1092116244,1.5930301765,0.6961722424 C,0,4.9351270786,-0.9626687956,0.4691756488 Cl,0,4.5603416802,-2.4453175818,1.3974760115 H,0,1.0272520722,-0.3125919112,2.0763442118 H,0,0.720356328,-1.5215719573,0.021525367 H,0,2.8763407475,-2.1802442786,-1.1035009908 H,0,2.2694532632,-0.6979439573,-1.8048768075 H,0,2.8187258097,1.4658971105,1.8728059243 H,0,3.4431050521,0.0525027034,2.691293711 H,0,3.9839395825,0.6001752302,-2.4985210695 H,0,5.0632494022,-0.7767284583,-2.469006959 H,0,6.5853965189,1.1556888024,-2.4328855234 H,0,6.8930051156,2.3674417855,-0.3733417438 H,0,4.4620511515,2.4835209131,0.7024960568 H,0,5.6765637653,1.6391989068,1.6372266584 H,0,6.0031703054,-0.9227502964,0.2861733188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3319 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5025 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5025 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0882 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5333 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5307 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5093 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5266 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.5307 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.5093 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.0994 calculate D2E/DX2 analytically ! ! R16 R(6,18) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5053 calculate D2E/DX2 analytically ! ! R18 R(7,19) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.0998 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.3355 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.088 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(2,1,6) 124.6031 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.5043 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 115.8926 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.6033 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.5042 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 115.8925 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.8483 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 109.3467 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.3679 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) 119.5344 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 113.7164 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 119.4703 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 118.6973 calculate D2E/DX2 analytically ! ! A17 A(7,4,11) 115.5455 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 119.5347 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 118.697 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 113.7165 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 119.471 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 115.5448 calculate D2E/DX2 analytically ! ! A23 A(1,6,5) 115.8483 calculate D2E/DX2 analytically ! ! A24 A(1,6,17) 108.3678 calculate D2E/DX2 analytically ! ! A25 A(1,6,18) 109.3469 calculate D2E/DX2 analytically ! ! A26 A(5,6,17) 108.2325 calculate D2E/DX2 analytically ! ! A27 A(5,6,18) 109.2215 calculate D2E/DX2 analytically ! ! A28 A(17,6,18) 105.297 calculate D2E/DX2 analytically ! ! A29 A(4,7,8) 114.6794 calculate D2E/DX2 analytically ! ! A30 A(4,7,19) 108.5224 calculate D2E/DX2 analytically ! ! A31 A(4,7,20) 109.2679 calculate D2E/DX2 analytically ! ! A32 A(8,7,19) 108.5923 calculate D2E/DX2 analytically ! ! A33 A(8,7,20) 110.019 calculate D2E/DX2 analytically ! ! A34 A(19,7,20) 105.3309 calculate D2E/DX2 analytically ! ! A35 A(7,8,9) 123.6408 calculate D2E/DX2 analytically ! ! A36 A(7,8,21) 116.7779 calculate D2E/DX2 analytically ! ! A37 A(9,8,21) 119.5678 calculate D2E/DX2 analytically ! ! A38 A(8,9,10) 123.641 calculate D2E/DX2 analytically ! ! A39 A(8,9,22) 119.5678 calculate D2E/DX2 analytically ! ! A40 A(10,9,22) 116.7777 calculate D2E/DX2 analytically ! ! A41 A(5,10,9) 114.6795 calculate D2E/DX2 analytically ! ! A42 A(5,10,23) 108.5227 calculate D2E/DX2 analytically ! ! A43 A(5,10,24) 109.2678 calculate D2E/DX2 analytically ! ! A44 A(9,10,23) 108.5924 calculate D2E/DX2 analytically ! ! A45 A(9,10,24) 110.0187 calculate D2E/DX2 analytically ! ! A46 A(23,10,24) 105.3308 calculate D2E/DX2 analytically ! ! A47 A(4,11,12) 122.6481 calculate D2E/DX2 analytically ! ! A48 A(4,11,25) 117.3984 calculate D2E/DX2 analytically ! ! A49 A(5,11,12) 122.6483 calculate D2E/DX2 analytically ! ! A50 A(5,11,25) 117.3984 calculate D2E/DX2 analytically ! ! A51 A(12,11,25) 108.9311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9903 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -179.9897 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3698 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) 120.4449 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,18) -125.2747 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,5) 178.6207 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,17) -59.5645 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,18) 54.7159 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 1.3688 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 125.2735 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -120.4461 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -178.6213 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,15) -54.7166 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 59.5638 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -1.2948 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -149.6921 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 68.1919 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) -125.2646 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,7) 86.3381 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,11) -55.7779 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 120.5922 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,7) -27.8051 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -169.9212 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) -146.8425 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,6) 146.8411 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,10) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(3,4,7,8) 167.4928 calculate D2E/DX2 analytically ! ! D31 D(3,4,7,19) 45.8918 calculate D2E/DX2 analytically ! ! D32 D(3,4,7,20) -68.4701 calculate D2E/DX2 analytically ! ! D33 D(5,4,7,8) 18.8103 calculate D2E/DX2 analytically ! ! D34 D(5,4,7,19) -102.7908 calculate D2E/DX2 analytically ! ! D35 D(5,4,7,20) 142.8473 calculate D2E/DX2 analytically ! ! D36 D(11,4,7,8) -48.8443 calculate D2E/DX2 analytically ! ! D37 D(11,4,7,19) -170.4453 calculate D2E/DX2 analytically ! ! D38 D(11,4,7,20) 75.1928 calculate D2E/DX2 analytically ! ! D39 D(3,4,11,12) 3.289 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,25) 143.2922 calculate D2E/DX2 analytically ! ! D41 D(7,4,11,12) -138.1668 calculate D2E/DX2 analytically ! ! D42 D(7,4,11,25) 1.8365 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) 1.296 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,17) -120.5907 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,18) 125.266 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,1) 149.6933 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,17) 27.8065 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,18) -86.3367 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -68.191 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,17) 169.9223 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,18) 55.779 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,9) -18.809 calculate D2E/DX2 analytically ! ! D53 D(4,5,10,23) 102.7924 calculate D2E/DX2 analytically ! ! D54 D(4,5,10,24) -142.8457 calculate D2E/DX2 analytically ! ! D55 D(6,5,10,9) -167.4918 calculate D2E/DX2 analytically ! ! D56 D(6,5,10,23) -45.8903 calculate D2E/DX2 analytically ! ! D57 D(6,5,10,24) 68.4715 calculate D2E/DX2 analytically ! ! D58 D(11,5,10,9) 48.8451 calculate D2E/DX2 analytically ! ! D59 D(11,5,10,23) 170.4465 calculate D2E/DX2 analytically ! ! D60 D(11,5,10,24) -75.1916 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -3.2885 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,25) -143.2921 calculate D2E/DX2 analytically ! ! D63 D(10,5,11,12) 138.1672 calculate D2E/DX2 analytically ! ! D64 D(10,5,11,25) -1.8364 calculate D2E/DX2 analytically ! ! D65 D(4,7,8,9) -19.8599 calculate D2E/DX2 analytically ! ! D66 D(4,7,8,21) 161.4845 calculate D2E/DX2 analytically ! ! D67 D(19,7,8,9) 101.703 calculate D2E/DX2 analytically ! ! D68 D(19,7,8,21) -76.9526 calculate D2E/DX2 analytically ! ! D69 D(20,7,8,9) -143.497 calculate D2E/DX2 analytically ! ! D70 D(20,7,8,21) 37.8473 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,10) 0.0002 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,22) -178.6201 calculate D2E/DX2 analytically ! ! D73 D(21,8,9,10) 178.6203 calculate D2E/DX2 analytically ! ! D74 D(21,8,9,22) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(8,9,10,5) 19.8592 calculate D2E/DX2 analytically ! ! D76 D(8,9,10,23) -101.7042 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,24) 143.4961 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,5) -161.485 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,23) 76.9516 calculate D2E/DX2 analytically ! ! D80 D(22,9,10,24) -37.8481 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 1.831911 -0.337972 1.344147 2 6 0 1.661865 -1.007850 0.205603 3 6 0 2.693058 -1.118344 -0.881543 4 6 0 4.025280 -0.424802 -0.608242 5 6 0 4.221041 0.346378 0.702483 6 6 0 3.080973 0.409827 1.715758 7 6 0 4.725753 0.082511 -1.871172 8 6 0 5.877259 1.018461 -1.618311 9 6 0 6.047770 1.690151 -0.476679 10 6 0 5.109212 1.593030 0.696172 11 6 0 4.935127 -0.962669 0.469176 12 17 0 4.560342 -2.445318 1.397476 13 1 0 1.027252 -0.312592 2.076344 14 1 0 0.720356 -1.521572 0.021525 15 1 0 2.876341 -2.180244 -1.103501 16 1 0 2.269453 -0.697944 -1.804877 17 1 0 2.818726 1.465897 1.872806 18 1 0 3.443105 0.052503 2.691294 19 1 0 3.983940 0.600175 -2.498521 20 1 0 5.063249 -0.776728 -2.469007 21 1 0 6.585397 1.155689 -2.432886 22 1 0 6.893005 2.367442 -0.373342 23 1 0 4.462051 2.483521 0.702496 24 1 0 5.676564 1.639199 1.637227 25 1 0 6.003170 -0.922750 0.286173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331892 0.000000 3 C 2.510827 1.502482 0.000000 4 C 2.937725 2.566714 1.526601 0.000000 5 C 2.566712 2.937721 2.643725 1.533310 0.000000 6 C 1.502482 2.510826 3.038381 2.643728 1.526599 7 C 4.346195 3.858665 2.559936 1.530693 2.635918 8 C 5.194315 5.020173 3.904856 2.555988 2.929307 9 C 5.020175 5.194313 4.393820 2.929301 2.555991 10 C 3.858671 4.346198 3.959613 2.635915 1.530695 11 C 3.284170 3.284167 2.622127 1.509288 1.509290 12 Cl 3.447910 3.447904 3.231337 2.896840 2.896844 13 H 1.088225 2.094228 3.489017 4.025887 3.538647 14 H 2.094228 1.088225 2.206734 3.538648 4.025883 15 H 3.236631 2.136167 1.100223 2.155672 3.384319 16 H 3.199590 2.123024 1.099419 2.142305 3.344571 17 H 2.123023 3.199581 3.778959 3.344565 2.142304 18 H 2.136169 3.236638 3.833878 3.384329 2.155670 19 H 4.503049 3.910251 2.689665 2.150684 3.219792 20 H 5.017390 4.333171 2.873073 2.159555 3.468290 21 H 6.252409 5.990299 4.767409 3.518731 4.009451 22 H 5.990301 6.252407 5.481654 4.009445 3.518734 23 H 3.910265 4.503067 4.314157 3.219805 2.150690 24 H 4.333180 5.017392 4.780121 3.468280 2.159555 25 H 4.342888 4.342887 3.515489 2.227101 2.227103 6 7 8 9 10 6 C 0.000000 7 C 3.959609 0.000000 8 C 4.393821 1.505293 0.000000 9 C 3.904855 2.505364 1.335502 0.000000 10 C 2.559937 3.003326 2.505366 1.505292 0.000000 11 C 2.622136 2.571666 3.028215 3.028212 2.571659 12 Cl 3.231360 4.135377 4.777762 4.777761 4.135376 13 H 2.206736 5.423827 6.240572 5.977835 4.711546 14 H 3.489017 4.711538 5.977832 6.240570 5.423831 15 H 3.833871 3.021541 4.416136 5.042899 4.739424 16 H 3.778967 2.578161 3.999639 4.662916 4.423577 17 H 1.099419 4.423560 4.662909 3.999637 2.578169 18 H 1.100223 4.739428 5.042903 4.416132 3.021530 19 H 4.314131 1.100832 2.129411 3.087927 3.529598 20 H 4.780124 1.099820 2.146858 3.320263 3.954267 21 H 5.481654 2.219348 1.088036 2.097960 3.487319 22 H 4.767408 3.487318 2.097960 1.088036 2.219345 23 H 2.689662 3.529611 3.087937 2.129412 1.100832 24 H 2.873084 3.954261 3.320259 2.146855 1.099820 25 H 3.515496 2.701201 2.722355 2.722350 2.701187 11 12 13 14 15 11 C 0.000000 12 Cl 1.788981 0.000000 13 H 4.275170 4.182356 0.000000 14 H 4.275167 4.182348 2.403768 0.000000 15 H 2.862587 3.026716 4.125369 2.519485 0.000000 16 H 3.513860 4.307731 4.093341 2.532550 1.748558 17 H 3.513867 4.307756 2.532554 4.093332 4.707023 18 H 2.862606 3.026762 2.519485 4.125377 4.439240 19 H 3.486325 4.978560 5.523091 4.637178 3.302058 20 H 2.946847 4.241084 6.096303 5.061449 2.935478 21 H 3.953832 5.633805 7.306297 6.898591 5.162636 22 H 3.953828 5.633806 6.898594 7.306295 6.111315 23 H 3.486325 4.978565 4.637192 5.523112 5.246600 24 H 2.946827 4.241074 5.061463 6.096307 5.471835 25 H 1.084343 2.373807 5.323229 5.323227 3.645483 16 17 18 19 20 16 H 0.000000 17 H 4.302239 0.000000 18 H 4.707035 1.748558 0.000000 19 H 2.259584 4.606050 5.246582 0.000000 20 H 2.872729 5.377601 5.471855 1.749756 0.000000 21 H 4.738957 5.729137 6.111320 2.660917 2.460177 22 H 5.729146 4.738957 5.162630 4.012765 4.198288 23 H 4.606096 2.259580 3.302032 3.744608 4.587929 24 H 5.377612 2.872763 2.935473 4.587914 4.803542 25 H 4.285285 4.285292 3.645498 3.761797 2.914754 21 22 23 24 25 21 H 0.000000 22 H 2.409292 0.000000 23 H 4.012774 2.660909 0.000000 24 H 4.198282 2.460173 1.749755 0.000000 25 H 3.471625 3.471618 3.761789 2.914721 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 2.012057 1.407259 -0.665900 2 6 0 2.012058 1.407208 0.665992 3 6 0 0.912755 0.840648 1.519218 4 6 0 -0.252522 0.203231 0.766661 5 6 0 -0.252521 0.203288 -0.766650 6 6 0 0.912744 0.840773 -1.519163 7 6 0 -1.591100 0.308037 1.501674 8 6 0 -2.794985 -0.040022 0.667755 9 6 0 -2.794986 -0.039977 -0.667748 10 6 0 -1.591105 0.308133 -1.501651 11 6 0 -0.029542 -1.077550 -0.000041 12 17 0 1.536624 -1.942175 -0.000066 13 1 0 2.854016 1.840994 -1.201822 14 1 0 2.854019 1.840902 1.201946 15 1 0 1.336932 0.105792 2.219611 16 1 0 0.514103 1.647130 2.151186 17 1 0 0.514085 1.647314 -2.151053 18 1 0 1.336912 0.105981 -2.219629 19 1 0 -1.706814 1.338109 1.872341 20 1 0 -1.561301 -0.323270 2.401767 21 1 0 -3.710156 -0.280928 1.204643 22 1 0 -3.710159 -0.280847 -1.204650 23 1 0 -1.706825 1.338222 -1.872267 24 1 0 -1.561309 -0.323130 -2.401775 25 1 0 -0.833243 -1.805468 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011561 0.7234211 0.6812492 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 808.7117542998 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) = -887.153374235 A.U. after 1 cycles Convg = 0.4736D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 249 NOA= 48 NOB= 48 NVA= 201 NVB= 201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=485225700. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 1.24D-14 1.28D-09 XBig12= 1.30D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.24D-14 1.28D-09 XBig12= 2.11D+01 8.42D-01. 75 vectors produced by pass 2 Test12= 1.24D-14 1.28D-09 XBig12= 1.54D-01 7.79D-02. 75 vectors produced by pass 3 Test12= 1.24D-14 1.28D-09 XBig12= 4.60D-04 2.74D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.28D-09 XBig12= 5.87D-07 8.92D-05. 43 vectors produced by pass 5 Test12= 1.24D-14 1.28D-09 XBig12= 4.39D-10 2.44D-06. 7 vectors produced by pass 6 Test12= 1.24D-14 1.28D-09 XBig12= 4.30D-13 6.95D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.28D-09 XBig12= 4.49D-16 2.51D-09. Inverted reduced A of dimension 428 with in-core refinement. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52777 -10.23436 -10.20827 -10.20806 -10.19500 Alpha occ. eigenvalues -- -10.19499 -10.19047 -10.19046 -10.18849 -10.18763 Alpha occ. eigenvalues -- -10.17960 -10.17871 -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 1.79614 1.81670 1.83973 1.84092 Alpha virt. eigenvalues -- 1.85658 1.86928 1.87141 1.89003 1.89043 Alpha virt. eigenvalues -- 1.90699 1.91753 1.97843 1.98634 1.99720 Alpha virt. eigenvalues -- 2.01192 2.03951 2.04058 2.10663 2.11336 Alpha virt. eigenvalues -- 2.13939 2.15776 2.15963 2.18624 2.19044 Alpha virt. eigenvalues -- 2.20602 2.22508 2.22962 2.24497 2.26762 Alpha virt. eigenvalues -- 2.28969 2.33580 2.34330 2.35820 2.39695 Alpha virt. eigenvalues -- 2.39839 2.41442 2.43309 2.44418 2.45603 Alpha virt. eigenvalues -- 2.45720 2.47385 2.49252 2.52772 2.54170 Alpha virt. eigenvalues -- 2.55300 2.56619 2.56764 2.59301 2.63020 Alpha virt. eigenvalues -- 2.63675 2.64224 2.66547 2.68650 2.69576 Alpha virt. eigenvalues -- 2.73601 2.77583 2.78276 2.79437 2.80319 Alpha virt. eigenvalues -- 2.82246 2.83865 2.84760 2.90478 2.90527 Alpha virt. eigenvalues -- 2.92805 2.97846 2.98386 3.10489 3.16641 Alpha virt. eigenvalues -- 3.20871 3.26775 3.28380 3.29234 3.30320 Alpha virt. eigenvalues -- 3.32601 3.34196 3.39250 3.42968 3.44741 Alpha virt. eigenvalues -- 3.47128 3.48222 3.61046 3.62412 4.11580 Alpha virt. eigenvalues -- 4.20992 4.26729 4.33447 4.35425 4.40315 Alpha virt. eigenvalues -- 4.50372 4.50679 4.56428 4.70022 4.71041 Alpha virt. eigenvalues -- 4.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807937 0.706334 -0.039561 -0.008464 -0.033681 0.368307 2 C 0.706334 4.807938 0.368307 -0.033681 -0.008464 -0.039561 3 C -0.039561 0.368307 4.957596 0.375595 -0.031126 -0.031270 4 C -0.008464 -0.033681 0.375595 5.028153 0.343300 -0.031126 5 C -0.033681 -0.008464 -0.031126 0.343300 5.028153 0.375596 6 C 0.368307 -0.039561 -0.031270 -0.031126 0.375596 4.957594 7 C 0.000336 0.002619 -0.031511 0.376094 -0.031041 0.002357 8 C -0.000014 -0.000113 0.003587 -0.033528 -0.012677 0.000491 9 C -0.000113 -0.000014 0.000491 -0.012677 -0.033527 0.003587 10 C 0.002619 0.000336 0.002357 -0.031042 0.376092 -0.031511 11 C -0.001958 -0.001959 -0.028570 0.176044 0.176044 -0.028570 12 Cl -0.001722 -0.001723 -0.004230 -0.044418 -0.044418 -0.004229 13 H 0.369657 -0.036715 0.006549 0.000096 0.004259 -0.051157 14 H -0.036715 0.369657 -0.051157 0.004259 0.000096 0.006549 15 H -0.000349 -0.033707 0.364178 -0.029278 0.003930 0.000617 16 H -0.000331 -0.033912 0.372462 -0.042286 -0.000403 0.000879 17 H -0.033912 -0.000331 0.000879 -0.000403 -0.042286 0.372462 18 H -0.033707 -0.000349 0.000617 0.003930 -0.029278 0.364178 19 H 0.000021 0.000151 -0.009549 -0.033872 -0.003307 0.000135 20 H -0.000009 -0.000025 -0.000769 -0.035064 0.005312 -0.000116 21 H 0.000000 0.000001 -0.000125 0.003883 0.000050 0.000003 22 H 0.000001 0.000000 0.000003 0.000050 0.003883 -0.000125 23 H 0.000151 0.000021 0.000135 -0.003307 -0.033872 -0.009549 24 H -0.000025 -0.000009 -0.000116 0.005312 -0.035064 -0.000768 25 H -0.000137 -0.000137 0.001577 -0.030059 -0.030059 0.001577 7 8 9 10 11 12 1 C 0.000336 -0.000014 -0.000113 0.002619 -0.001958 -0.001722 2 C 0.002619 -0.000113 -0.000014 0.000336 -0.001959 -0.001723 3 C -0.031511 0.003587 0.000491 0.002357 -0.028570 -0.004230 4 C 0.376094 -0.033528 -0.012677 -0.031042 0.176044 -0.044418 5 C -0.031041 -0.012677 -0.033527 0.376092 0.176044 -0.044418 6 C 0.002357 0.000491 0.003587 -0.031511 -0.028570 -0.004229 7 C 4.944711 0.372701 -0.046134 -0.025942 -0.030967 0.002103 8 C 0.372701 4.844530 0.691453 -0.046134 -0.005429 0.000098 9 C -0.046134 0.691453 4.844527 0.372701 -0.005429 0.000098 10 C -0.025942 -0.046134 0.372701 4.944713 -0.030966 0.002103 11 C -0.030967 -0.005429 -0.005429 -0.030966 5.404563 0.237614 12 Cl 0.002103 0.000098 0.000098 0.002103 0.237614 16.953254 13 H 0.000000 0.000000 0.000002 -0.000106 -0.000041 0.000061 14 H -0.000106 0.000002 0.000000 0.000000 -0.000041 0.000061 15 H -0.000508 -0.000122 -0.000010 -0.000145 -0.013597 0.006543 16 H -0.007780 0.000309 -0.000007 0.000044 0.005746 0.000152 17 H 0.000044 -0.000007 0.000309 -0.007780 0.005746 0.000152 18 H -0.000145 -0.000010 -0.000122 -0.000508 -0.013596 0.006542 19 H 0.369772 -0.035260 -0.004173 0.001556 0.006366 -0.000118 20 H 0.366387 -0.032689 0.002815 0.000292 -0.009403 0.000343 21 H -0.047781 0.371015 -0.038210 0.006119 0.000166 0.000004 22 H 0.006119 -0.038210 0.371015 -0.047782 0.000166 0.000004 23 H 0.001556 -0.004172 -0.035260 0.369773 0.006366 -0.000118 24 H 0.000292 0.002815 -0.032689 0.366386 -0.009403 0.000343 25 H -0.008238 0.007280 0.007280 -0.008238 0.389077 -0.046166 13 14 15 16 17 18 1 C 0.369657 -0.036715 -0.000349 -0.000331 -0.033912 -0.033707 2 C -0.036715 0.369657 -0.033707 -0.033912 -0.000331 -0.000349 3 C 0.006549 -0.051157 0.364178 0.372462 0.000879 0.000617 4 C 0.000096 0.004259 -0.029278 -0.042286 -0.000403 0.003930 5 C 0.004259 0.000096 0.003930 -0.000403 -0.042286 -0.029278 6 C -0.051157 0.006549 0.000617 0.000879 0.372462 0.364178 7 C 0.000000 -0.000106 -0.000508 -0.007780 0.000044 -0.000145 8 C 0.000000 0.000002 -0.000122 0.000309 -0.000007 -0.000010 9 C 0.000002 0.000000 -0.000010 -0.000007 0.000309 -0.000122 10 C -0.000106 0.000000 -0.000145 0.000044 -0.007780 -0.000508 11 C -0.000041 -0.000041 -0.013597 0.005746 0.005746 -0.013596 12 Cl 0.000061 0.000061 0.006543 0.000152 0.000152 0.006542 13 H 0.642882 -0.010687 -0.000144 -0.000163 -0.001253 -0.001278 14 H -0.010687 0.642882 -0.001278 -0.001253 -0.000163 -0.000144 15 H -0.000144 -0.001278 0.621374 -0.041544 -0.000030 0.000119 16 H -0.000163 -0.001253 -0.041544 0.636203 0.000059 -0.000030 17 H -0.001253 -0.000163 -0.000030 0.000059 0.636203 -0.041544 18 H -0.001278 -0.000144 0.000119 -0.000030 -0.041544 0.621376 19 H 0.000000 -0.000016 -0.000261 0.007771 -0.000014 0.000000 20 H 0.000000 0.000004 0.001926 -0.000557 -0.000001 0.000005 21 H 0.000000 0.000000 0.000004 -0.000006 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000004 23 H -0.000016 0.000000 0.000000 -0.000014 0.007771 -0.000261 24 H 0.000004 0.000000 0.000005 -0.000001 -0.000557 0.001926 25 H 0.000004 0.000004 0.000393 -0.000072 -0.000072 0.000393 19 20 21 22 23 24 1 C 0.000021 -0.000009 0.000000 0.000001 0.000151 -0.000025 2 C 0.000151 -0.000025 0.000001 0.000000 0.000021 -0.000009 3 C -0.009549 -0.000769 -0.000125 0.000003 0.000135 -0.000116 4 C -0.033872 -0.035064 0.003883 0.000050 -0.003307 0.005312 5 C -0.003307 0.005312 0.000050 0.003883 -0.033872 -0.035064 6 C 0.000135 -0.000116 0.000003 -0.000125 -0.009549 -0.000768 7 C 0.369772 0.366387 -0.047781 0.006119 0.001556 0.000292 8 C -0.035260 -0.032689 0.371015 -0.038210 -0.004172 0.002815 9 C -0.004173 0.002815 -0.038210 0.371015 -0.035260 -0.032689 10 C 0.001556 0.000292 0.006119 -0.047782 0.369773 0.366386 11 C 0.006366 -0.009403 0.000166 0.000166 0.006366 -0.009403 12 Cl -0.000118 0.000343 0.000004 0.000004 -0.000118 0.000343 13 H 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000004 14 H -0.000016 0.000004 0.000000 0.000000 0.000000 0.000000 15 H -0.000261 0.001926 0.000004 0.000000 0.000000 0.000005 16 H 0.007771 -0.000557 -0.000006 0.000000 -0.000014 -0.000001 17 H -0.000014 -0.000001 0.000000 -0.000006 0.007771 -0.000557 18 H 0.000000 0.000005 0.000000 0.000004 -0.000261 0.001926 19 H 0.626788 -0.042121 0.001523 -0.000166 0.000210 -0.000047 20 H -0.042121 0.639003 -0.004324 -0.000153 -0.000047 0.000042 21 H 0.001523 -0.004324 0.635653 -0.010178 -0.000166 -0.000153 22 H -0.000166 -0.000153 -0.010178 0.635653 0.001523 -0.004324 23 H 0.000210 -0.000047 -0.000166 0.001523 0.626788 -0.042121 24 H -0.000047 0.000042 -0.000153 -0.004324 -0.042121 0.639003 25 H 0.000298 0.001139 -0.000201 -0.000201 0.000298 0.001139 25 1 C -0.000137 2 C -0.000137 3 C 0.001577 4 C -0.030059 5 C -0.030059 6 C 0.001577 7 C -0.008238 8 C 0.007280 9 C 0.007280 10 C -0.008238 11 C 0.389077 12 Cl -0.046166 13 H 0.000004 14 H 0.000004 15 H 0.000393 16 H -0.000072 17 H -0.000072 18 H 0.000393 19 H 0.000298 20 H 0.001139 21 H -0.000201 22 H -0.000201 23 H 0.000298 24 H 0.001139 25 H 0.563453 Mulliken atomic charges: 1 1 C -0.064665 2 C -0.064666 3 C -0.226350 4 C 0.052487 5 C 0.052487 6 C -0.226349 7 C -0.214939 8 C -0.085918 9 C -0.085915 10 C -0.214939 11 C -0.227969 12 Cl -0.062333 13 H 0.078046 14 H 0.078046 15 H 0.121884 16 H 0.104730 17 H 0.104731 18 H 0.121883 19 H 0.114310 20 H 0.108008 21 H 0.082723 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 0.013381 2 C 0.013381 3 C 0.000264 4 C 0.052487 5 C 0.052487 6 C 0.000265 7 C 0.007379 8 C -0.003195 9 C -0.003192 10 C 0.007378 11 C -0.078302 12 Cl -0.062333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.010984 2 C 0.010983 3 C 0.108753 4 C -0.012562 5 C -0.012562 6 C 0.108755 7 C 0.118905 8 C 0.000195 9 C 0.000198 10 C 0.118906 11 C 0.274223 12 Cl -0.334614 13 H -0.011531 14 H -0.011532 15 H -0.036416 16 H -0.035552 17 H -0.035553 18 H -0.036417 19 H -0.047330 20 H -0.049872 21 H -0.010185 22 H -0.010186 23 H -0.047329 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 -0.000548 2 C -0.000548 3 C 0.036785 4 C -0.012562 5 C -0.012562 6 C 0.036785 7 C 0.021704 8 C -0.009990 9 C -0.009988 10 C 0.021704 11 C 0.263834 12 Cl -0.334614 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): = 2041.7459 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= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2172 YY= -4.1803 ZZ= 3.9631 XY= 3.7651 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5755 YYY= -4.7463 ZZZ= 0.0002 XYY= -0.0181 XXY= -0.0476 XXZ= 0.0000 XZZ= 0.2499 YZZ= 1.5001 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1408.1604 YYYY= -685.2002 ZZZZ= -633.7481 XXXY= 13.9739 XXXZ= 0.0007 YYYX= -10.4319 YYYZ= -0.0011 ZZZX= 0.0001 ZZZY= 0.0005 XXYY= -353.5594 XXZZ= -328.6885 YYZZ= -212.2978 XXYZ= -0.0008 YYXZ= -0.0004 ZZXY= 1.7781 N-N= 8.087117542998D+02 E-N=-3.698873799594D+03 KE= 8.815270204725D+02 Exact polarizability: 121.932 1.769 92.021 0.000 -0.001 124.145 Approx polarizability: 160.032 -3.667 138.599 0.000 -0.003 209.642 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 --- -5.4984 0.0009 0.0022 0.0028 7.5251 10.6329 Low frequencies --- 90.2554 125.6218 158.1291 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 -- 90.2337 125.6142 158.1247 Red. masses -- 2.6012 2.6568 3.1849 Frc consts -- 0.0125 0.0247 0.0469 IR Inten -- 0.2025 0.3012 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.19 0.00 -0.02 -0.03 0.00 0.04 -0.10 0.02 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 0.05 -0.09 -0.01 -0.03 -0.02 0.00 0.09 -0.20 0.03 7 6 0.03 0.01 0.00 0.00 -0.12 0.04 -0.02 -0.06 0.03 8 6 0.02 0.06 0.00 -0.06 0.18 0.00 -0.01 -0.04 0.00 9 6 0.02 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 -0.20 0.38 0.00 -0.02 -0.04 0.00 0.08 -0.18 0.01 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 0.05 -0.26 -0.21 -0.04 -0.01 0.03 0.18 -0.30 -0.15 18 1 0.21 -0.19 0.19 -0.03 0.00 -0.02 0.11 -0.35 0.20 19 1 0.08 0.02 -0.01 0.07 -0.20 0.28 -0.07 -0.09 0.10 20 1 0.00 0.01 0.00 -0.04 -0.32 -0.10 -0.01 -0.12 -0.01 21 1 0.01 0.10 0.00 -0.12 0.41 -0.01 -0.01 -0.07 -0.02 22 1 0.01 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 173.7950 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 0.00 0.00 -0.08 0.02 0.10 0.00 -0.05 0.00 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 0.00 -0.01 -0.06 -0.03 0.18 0.01 -0.08 0.06 0.01 7 6 0.02 -0.22 0.02 0.04 -0.11 0.04 -0.03 0.12 -0.07 8 6 0.01 -0.11 -0.01 0.03 0.01 0.00 -0.06 0.06 0.00 9 6 -0.01 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 0.01 -0.01 -0.08 0.04 0.05 -0.01 -0.04 -0.02 0.00 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 0.02 -0.03 -0.10 -0.11 0.27 0.17 -0.16 0.13 0.15 18 1 -0.01 -0.05 -0.03 -0.07 0.30 -0.14 -0.10 0.18 -0.13 19 1 -0.03 -0.31 0.25 0.00 -0.18 0.23 0.06 0.22 -0.32 20 1 0.09 -0.41 -0.11 0.06 -0.27 -0.08 -0.10 0.34 0.08 21 1 0.03 -0.20 -0.03 0.00 0.08 -0.01 -0.04 0.05 0.03 22 1 -0.03 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 -- 318.5728 373.2895 395.8081 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 -0.06 0.01 -0.11 -0.10 0.20 -0.01 0.04 -0.01 -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 -0.14 0.01 0.04 0.02 -0.02 -0.01 0.03 0.01 -0.03 7 6 -0.10 -0.03 0.02 -0.01 0.00 0.01 -0.04 -0.02 0.05 8 6 -0.03 0.00 -0.15 -0.01 0.02 0.00 -0.08 0.21 0.02 9 6 0.03 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 -0.12 0.03 -0.19 -0.16 0.33 0.00 0.06 -0.02 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 -0.26 0.02 0.13 0.02 -0.26 -0.30 0.03 0.03 -0.01 18 1 -0.24 0.05 -0.06 0.23 -0.17 0.27 0.00 0.01 -0.04 19 1 -0.15 -0.06 0.07 0.00 -0.01 0.03 0.09 -0.13 0.37 20 1 -0.24 -0.10 -0.02 -0.02 -0.02 0.00 -0.09 -0.30 -0.13 21 1 -0.07 -0.01 -0.22 -0.02 0.03 0.00 -0.13 0.36 -0.01 22 1 0.07 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 -- 413.8258 442.8497 451.9960 Red. masses -- 3.8264 5.4003 3.7162 Frc consts -- 0.3861 0.6240 0.4473 IR Inten -- 0.5873 0.2120 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.23 0.13 0.01 -0.09 -0.02 0.11 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 0.09 -0.02 -0.02 0.10 0.04 0.15 -0.08 -0.05 0.06 7 6 -0.13 -0.01 -0.03 -0.05 -0.05 -0.08 0.16 -0.03 -0.10 8 6 -0.18 -0.03 0.00 -0.16 -0.02 0.00 0.09 0.09 -0.07 9 6 -0.18 -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 0.11 -0.03 -0.01 0.13 0.17 -0.12 -0.15 -0.03 0.02 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 0.24 -0.13 -0.26 -0.02 0.09 0.30 -0.06 -0.01 0.10 18 1 0.12 -0.23 0.22 0.10 0.19 -0.01 0.01 0.05 0.03 19 1 -0.20 -0.06 0.08 0.00 0.00 -0.20 0.15 -0.13 0.17 20 1 -0.09 -0.10 -0.09 -0.11 0.05 -0.01 0.15 -0.25 -0.25 21 1 -0.16 -0.04 0.04 -0.15 0.10 0.07 0.15 0.16 0.06 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 -- 532.9670 548.7983 643.5210 Red. masses -- 3.1774 4.7101 2.7235 Frc consts -- 0.5318 0.8358 0.6645 IR Inten -- 0.1056 3.3574 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 0.08 0.04 0.01 0.02 -0.02 -0.01 2 6 -0.02 -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 0.03 -0.06 -0.03 -0.01 0.20 0.08 0.00 -0.15 7 6 -0.06 0.02 0.02 -0.05 0.07 0.22 -0.08 0.02 0.14 8 6 -0.04 -0.06 0.05 0.12 0.03 0.01 -0.03 0.01 0.01 9 6 0.04 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 0.03 0.11 0.07 0.02 0.00 -0.13 -0.09 0.32 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 -0.11 0.11 0.14 0.02 -0.05 0.11 0.05 0.15 0.05 18 1 0.12 0.25 -0.25 -0.06 -0.08 0.25 0.07 0.17 -0.33 19 1 -0.18 -0.06 0.18 -0.03 0.05 0.28 -0.03 0.04 0.10 20 1 0.15 -0.11 -0.08 -0.07 -0.02 0.15 -0.21 0.03 0.15 21 1 -0.06 -0.11 0.00 0.11 -0.29 -0.14 -0.01 -0.23 -0.07 22 1 0.06 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 -- 671.5457 674.8323 689.4779 Red. masses -- 1.3211 4.6870 1.2330 Frc consts -- 0.3510 1.2576 0.3454 IR Inten -- 6.8122 2.6477 53.3588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.19 0.08 -0.08 0.02 -0.03 0.00 2 6 -0.01 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 0.00 0.04 -0.03 0.12 0.10 -0.05 0.00 -0.02 0.02 7 6 -0.02 -0.02 0.06 0.12 -0.03 -0.03 0.00 -0.02 0.03 8 6 0.02 -0.02 0.00 0.13 0.04 -0.06 0.03 -0.05 0.00 9 6 0.02 -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 0.26 -0.46 0.02 0.30 0.11 0.14 -0.15 0.28 -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 -0.01 -0.09 -0.19 0.11 0.05 -0.10 0.04 0.05 0.08 18 1 0.16 -0.01 0.11 0.02 0.00 -0.01 -0.08 -0.01 -0.04 19 1 -0.04 0.04 -0.12 0.19 0.00 -0.09 -0.11 0.04 -0.17 20 1 -0.06 0.13 0.16 -0.02 0.00 -0.01 0.03 0.15 0.15 21 1 -0.07 0.24 -0.04 0.21 0.08 0.09 -0.13 0.51 -0.02 22 1 -0.07 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 -- 770.8586 818.5845 872.5127 Red. masses -- 4.1489 3.1107 4.3709 Frc consts -- 1.4525 1.2281 1.9605 IR Inten -- 25.1307 0.0392 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.04 0.03 -0.02 0.10 0.09 -0.15 2 6 -0.02 -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 -0.04 -0.03 0.13 0.03 -0.02 0.03 0.04 -0.06 0.24 7 6 -0.02 -0.03 0.06 0.02 0.11 0.09 0.01 -0.05 -0.17 8 6 -0.03 0.05 0.01 0.18 -0.02 -0.09 -0.05 0.01 0.09 9 6 -0.03 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 -0.10 0.03 -0.07 0.06 0.06 0.01 0.04 0.14 -0.19 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 0.02 -0.06 0.06 -0.10 -0.04 0.10 -0.16 -0.05 0.39 18 1 -0.01 -0.05 0.16 0.00 0.02 -0.03 -0.09 0.06 0.03 19 1 0.16 0.06 -0.13 -0.17 -0.01 0.36 -0.01 -0.06 -0.15 20 1 -0.19 0.13 0.18 -0.03 -0.15 -0.08 0.11 -0.01 -0.14 21 1 0.04 -0.31 -0.04 0.26 -0.08 0.03 -0.02 0.09 0.17 22 1 0.04 -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 -- 901.5425 930.0979 944.9652 Red. masses -- 3.4252 3.4516 1.7736 Frc consts -- 1.6402 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 0.15 0.03 -0.05 -0.03 0.02 0.02 0.00 0.04 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 -0.10 0.02 -0.13 0.04 -0.05 0.07 0.05 -0.11 -0.05 7 6 -0.08 -0.04 -0.09 -0.07 -0.07 -0.14 0.02 -0.07 0.06 8 6 0.13 0.05 -0.04 0.11 0.05 -0.05 0.00 0.03 -0.03 9 6 0.13 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 0.04 0.22 -0.09 0.00 -0.14 -0.04 -0.06 0.24 0.10 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 -0.07 -0.10 -0.30 -0.03 0.03 0.22 -0.12 0.07 0.28 18 1 -0.23 -0.21 0.02 0.13 0.14 -0.07 -0.06 0.12 -0.34 19 1 -0.09 -0.03 -0.13 -0.11 -0.05 -0.18 0.05 0.04 -0.21 20 1 -0.22 -0.02 -0.07 -0.38 -0.04 -0.11 -0.07 0.16 0.22 21 1 0.12 -0.04 -0.12 0.15 -0.04 -0.05 -0.04 0.11 -0.07 22 1 0.12 -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 -- 952.3215 958.4544 974.0274 Red. masses -- 2.3024 2.0467 2.2081 Frc consts -- 1.2303 1.1078 1.2342 IR Inten -- 2.3996 2.0065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.02 -0.04 -0.10 0.03 0.10 0.05 -0.02 2 6 -0.06 -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 0.06 0.00 0.04 0.04 0.15 0.04 -0.05 0.03 0.04 7 6 -0.11 0.10 -0.03 0.00 -0.06 -0.02 0.05 0.03 0.08 8 6 0.08 -0.04 -0.03 0.02 0.03 -0.01 -0.08 0.00 -0.05 9 6 0.08 -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 -0.01 -0.06 0.07 -0.16 0.22 0.12 0.24 -0.10 0.10 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 0.09 0.06 0.09 0.30 0.05 -0.26 -0.07 -0.10 -0.10 18 1 0.14 0.10 -0.02 0.20 -0.04 0.32 -0.06 -0.09 0.16 19 1 -0.28 -0.04 0.30 0.03 0.00 -0.16 0.10 0.04 0.07 20 1 -0.15 -0.20 -0.24 -0.09 0.06 0.06 0.15 0.05 0.09 21 1 -0.03 0.24 -0.09 0.05 -0.10 -0.02 -0.16 -0.21 -0.27 22 1 -0.03 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 -- 997.7496 1006.1845 1012.0552 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 0.00 0.03 0.00 0.07 -0.07 0.01 0.04 0.06 0.07 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 -0.02 0.02 0.00 -0.03 0.01 -0.01 -0.07 -0.05 -0.09 7 6 -0.01 -0.03 0.01 0.00 0.03 -0.01 -0.04 0.02 -0.10 8 6 0.03 -0.06 0.00 0.00 -0.05 0.01 -0.02 -0.01 0.06 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 0.17 -0.27 0.03 -0.22 0.56 0.06 0.26 -0.04 0.33 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 -0.04 -0.04 -0.06 0.03 -0.02 -0.08 -0.22 -0.08 -0.03 18 1 0.02 -0.01 0.05 -0.09 -0.09 0.06 -0.26 -0.12 -0.13 19 1 -0.12 -0.01 -0.07 -0.05 -0.01 0.07 -0.08 -0.04 0.08 20 1 -0.01 0.04 0.06 0.03 -0.04 -0.05 -0.11 -0.11 -0.19 21 1 -0.12 0.58 0.03 -0.09 0.26 -0.01 0.07 -0.12 0.16 22 1 0.12 -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 -- 1039.9918 1042.8300 1057.8965 Red. masses -- 2.4290 1.8823 1.5684 Frc consts -- 1.5479 1.2061 1.0342 IR Inten -- 5.7178 4.6018 0.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.03 0.04 0.00 0.04 -0.01 0.02 2 6 -0.05 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 0.09 -0.05 -0.01 0.03 -0.06 0.00 -0.06 0.01 -0.01 7 6 -0.04 -0.11 0.02 0.06 0.09 0.00 0.05 -0.06 0.01 8 6 0.03 0.07 -0.01 -0.06 -0.09 -0.02 -0.02 0.04 -0.02 9 6 0.03 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 0.11 -0.13 0.13 0.02 -0.06 0.00 0.05 0.08 0.11 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 0.05 0.12 0.22 0.02 0.07 0.16 -0.13 -0.10 -0.09 18 1 -0.07 0.05 -0.21 -0.06 0.04 -0.15 -0.06 -0.07 0.06 19 1 -0.14 0.01 -0.32 0.24 0.02 0.23 0.02 0.01 -0.18 20 1 0.03 0.18 0.22 0.27 -0.12 -0.15 0.19 0.11 0.12 21 1 0.01 -0.20 -0.16 -0.23 0.15 -0.20 -0.04 -0.02 -0.07 22 1 0.01 -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 -- 1124.8989 1170.6834 1206.7525 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 0.01 -0.03 -0.02 -0.05 -0.07 0.00 0.00 0.00 0.02 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 -0.07 0.01 0.03 0.07 0.07 -0.08 0.02 0.01 0.01 7 6 -0.06 -0.01 0.05 0.11 -0.01 -0.08 -0.02 0.01 0.00 8 6 0.00 0.02 -0.01 -0.08 0.00 0.00 0.01 -0.02 -0.01 9 6 0.00 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 -0.08 0.05 -0.10 -0.08 -0.06 -0.02 0.22 0.12 0.47 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 -0.30 -0.19 -0.08 -0.16 -0.07 -0.11 -0.13 -0.07 0.00 18 1 -0.07 -0.09 0.13 0.36 0.15 0.02 -0.12 -0.07 0.02 19 1 -0.31 -0.01 -0.03 0.08 -0.03 -0.01 0.23 0.02 0.03 20 1 -0.14 0.03 0.08 0.31 0.03 -0.06 -0.01 -0.03 -0.04 21 1 -0.09 -0.05 -0.20 -0.08 -0.03 -0.03 -0.16 0.01 -0.28 22 1 -0.09 -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 -- 1209.0009 1211.5046 1227.3443 Red. masses -- 1.6305 1.0522 1.1980 Frc consts -- 1.4042 0.9099 1.0633 IR Inten -- 0.8779 0.0928 2.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.01 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -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 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 7 6 0.02 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 8 6 -0.04 0.02 0.01 0.00 0.00 0.02 -0.01 -0.03 0.02 9 6 0.04 -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 0.01 0.00 -0.02 0.13 0.04 0.26 0.02 0.01 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 0.37 0.21 0.01 -0.02 -0.01 0.01 -0.16 -0.08 -0.01 18 1 0.08 0.06 -0.04 -0.21 -0.11 0.00 0.37 0.20 0.01 19 1 -0.46 -0.05 0.00 -0.08 -0.01 0.00 0.28 0.02 0.02 20 1 0.02 0.01 0.00 -0.29 -0.01 0.03 -0.41 -0.04 -0.02 21 1 -0.03 -0.02 0.01 0.23 0.06 0.45 -0.03 0.00 0.00 22 1 0.03 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 1279.4891 Red. masses -- 1.0896 1.2166 1.2792 Frc consts -- 0.9724 1.1687 1.2338 IR Inten -- 1.7816 1.8062 7.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.03 0.01 -0.02 0.02 0.00 2 6 -0.02 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 -0.01 0.00 0.02 0.02 0.02 -0.01 7 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.02 -0.01 -0.01 8 6 0.00 -0.03 -0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.01 9 6 0.00 -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 -0.07 -0.11 -0.20 0.08 -0.03 0.10 -0.02 -0.02 -0.02 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 0.30 0.16 0.01 0.30 0.14 0.00 0.34 0.18 -0.01 18 1 -0.25 -0.12 -0.02 -0.34 -0.19 0.01 -0.32 -0.19 0.02 19 1 0.35 0.03 0.02 -0.35 -0.04 0.01 0.35 0.03 0.00 20 1 -0.29 -0.04 -0.01 0.25 0.02 -0.01 -0.27 0.00 0.00 21 1 -0.08 0.05 -0.11 -0.05 -0.07 -0.12 -0.02 0.00 -0.01 22 1 -0.08 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 -- 1310.3787 1361.3897 1371.5696 Red. masses -- 1.2005 2.0083 1.4775 Frc consts -- 1.2145 2.1931 1.6376 IR Inten -- 5.6965 10.0248 2.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 -0.01 0.02 2 6 0.00 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 -0.01 -0.01 -0.02 -0.06 -0.04 0.00 0.07 0.03 0.01 7 6 -0.04 0.01 0.00 0.14 0.01 -0.01 0.11 0.02 0.00 8 6 0.01 0.01 0.02 -0.04 -0.01 -0.03 -0.02 0.00 0.03 9 6 0.01 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 0.01 0.00 0.00 0.08 0.05 0.15 -0.08 -0.04 -0.11 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 0.13 0.07 -0.01 0.03 0.02 0.02 -0.26 -0.15 -0.02 18 1 0.09 0.05 -0.02 0.24 0.15 -0.02 -0.22 -0.10 -0.03 19 1 -0.03 0.00 0.01 -0.21 -0.03 -0.01 -0.33 -0.03 -0.01 20 1 0.17 0.00 -0.01 -0.39 -0.02 -0.01 -0.39 -0.04 -0.03 21 1 0.07 0.02 0.13 -0.15 -0.05 -0.25 -0.12 -0.04 -0.16 22 1 0.07 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 -- 1373.0775 1402.1187 1419.2770 Red. masses -- 1.9593 1.9894 1.6771 Frc consts -- 2.1764 2.3043 1.9904 IR Inten -- 0.4307 0.0002 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.01 -0.02 -0.08 -0.04 -0.06 2 6 -0.03 -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 0.13 0.07 -0.01 -0.12 -0.06 0.00 0.04 0.02 0.02 7 6 0.08 0.02 0.00 0.09 0.01 -0.01 -0.04 -0.01 -0.03 8 6 -0.02 0.00 -0.01 0.00 0.00 0.02 0.09 0.02 0.06 9 6 -0.02 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 -0.15 -0.07 -0.26 0.12 0.06 0.18 0.16 0.09 0.42 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 -0.30 -0.19 -0.05 0.32 0.20 0.07 -0.03 -0.03 0.01 18 1 -0.27 -0.12 -0.06 0.30 0.12 0.07 -0.05 -0.01 0.01 19 1 -0.25 -0.01 -0.01 -0.17 -0.02 -0.03 0.04 0.00 -0.02 20 1 -0.19 -0.05 -0.03 -0.25 -0.04 -0.03 0.06 0.00 -0.03 21 1 -0.06 -0.03 -0.10 -0.10 -0.03 -0.17 -0.19 -0.05 -0.46 22 1 -0.06 -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 1437.7636 1480.3079 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 -0.04 -0.07 0.01 0.01 0.01 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 0.03 0.01 0.04 -0.05 -0.01 -0.06 0.01 0.01 -0.04 7 6 0.04 0.01 0.03 0.04 0.02 0.05 0.00 -0.01 -0.04 8 6 -0.08 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 9 6 0.08 0.02 -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 0.10 0.46 0.02 0.00 0.01 -0.02 -0.01 -0.02 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 -0.03 -0.03 0.02 0.23 0.28 0.16 -0.16 0.17 0.29 18 1 -0.04 -0.01 0.02 0.24 -0.06 0.18 0.07 -0.24 0.27 19 1 -0.05 0.00 0.03 -0.27 0.03 -0.10 0.03 -0.12 0.31 20 1 -0.08 0.01 0.04 -0.24 -0.13 -0.06 -0.01 0.28 0.18 21 1 0.18 0.04 0.42 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 22 1 -0.18 -0.04 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 0.27 -0.17 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 -- 1480.6641 1491.1909 1500.1591 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 0.01 0.01 -0.05 0.00 0.00 0.03 -0.01 -0.01 0.03 7 6 0.00 0.01 0.03 0.00 0.01 0.05 0.01 -0.01 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -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 0.00 0.00 0.00 0.00 0.01 0.01 0.02 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 0.34 -0.09 0.12 -0.20 0.17 -0.12 0.25 17 1 -0.16 0.21 0.35 0.09 -0.12 -0.20 0.17 -0.12 -0.25 18 1 0.10 -0.27 0.32 -0.06 0.15 -0.18 -0.03 0.21 -0.22 19 1 -0.01 0.09 -0.22 0.01 0.16 -0.40 -0.05 -0.14 0.35 20 1 0.03 -0.20 -0.13 0.03 -0.36 -0.24 -0.10 0.31 0.21 21 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 22 1 0.00 0.00 0.01 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 -0.14 -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 -- 1737.0346 1757.3442 2999.7442 Red. masses -- 6.3985 6.5113 1.0620 Frc consts -- 11.3748 11.8477 5.6306 IR Inten -- 4.1981 3.9363 10.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.06 0.03 0.49 0.00 0.00 0.00 2 6 0.01 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 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.02 7 6 -0.01 0.00 -0.06 0.00 0.00 0.01 0.00 -0.03 -0.04 8 6 0.06 0.02 0.48 -0.01 0.00 -0.07 0.00 0.00 0.00 9 6 0.06 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 -0.04 -0.02 -0.02 -0.32 -0.17 -0.15 0.01 0.00 0.00 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 -0.02 -0.02 -0.01 -0.10 -0.12 -0.13 0.08 -0.15 0.11 18 1 -0.03 0.00 -0.02 -0.17 -0.02 -0.13 -0.06 0.11 0.09 19 1 -0.11 0.01 -0.10 0.01 0.00 0.02 -0.06 0.54 0.18 20 1 -0.18 -0.12 -0.13 0.02 0.02 0.02 0.01 -0.20 0.25 21 1 -0.36 -0.09 -0.16 0.05 0.01 0.03 0.02 0.00 -0.01 22 1 -0.36 -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 -- 2999.9617 3009.6757 3009.6894 Red. masses -- 1.0621 1.0606 1.0606 Frc consts -- 5.6319 5.6601 5.6604 IR Inten -- 20.4403 100.8425 5.8709 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 0.00 0.02 0.00 0.00 0.04 0.01 0.00 -0.05 7 6 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 -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 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.02 14 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.02 15 1 -0.05 0.10 -0.08 -0.21 0.36 -0.32 -0.20 0.35 -0.31 16 1 0.07 -0.13 -0.10 0.16 -0.33 -0.24 0.15 -0.29 -0.21 17 1 -0.07 0.13 -0.10 -0.16 0.31 -0.23 0.15 -0.31 0.22 18 1 0.05 -0.09 -0.08 0.20 -0.34 -0.31 -0.21 0.37 0.33 19 1 -0.06 0.55 0.18 0.02 -0.19 -0.06 0.02 -0.20 -0.07 20 1 0.01 -0.21 0.26 0.00 0.07 -0.09 0.00 0.07 -0.09 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 -0.01 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 0.18 -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 -- 3028.6716 3028.7836 3033.6558 Red. masses -- 1.0990 1.0985 1.1003 Frc consts -- 5.9394 5.9375 5.9662 IR Inten -- 22.9893 7.3830 62.7768 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 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 7 6 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.11 0.11 -0.07 0.12 -0.12 0.15 -0.26 0.26 16 1 0.08 -0.15 -0.12 -0.09 0.17 0.14 0.18 -0.36 -0.28 17 1 -0.08 0.15 -0.12 -0.09 0.17 -0.14 0.18 -0.36 0.29 18 1 -0.07 0.12 0.11 -0.07 0.12 0.12 0.15 -0.26 -0.26 19 1 -0.03 0.28 0.11 0.03 -0.26 -0.10 0.02 -0.18 -0.07 20 1 -0.02 0.33 -0.47 0.02 -0.33 0.47 0.01 -0.13 0.20 21 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 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 -0.46 0.01 -0.14 -0.20 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3033.7150 3153.7599 3156.6046 Red. masses -- 1.1009 1.0841 1.0845 Frc consts -- 5.9694 6.3527 6.3669 IR Inten -- 1.5308 7.8129 6.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 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 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.03 9 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.55 0.28 -0.34 0.00 0.00 0.00 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 -0.28 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 -0.18 0.36 0.29 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.18 -0.35 0.28 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.16 -0.28 -0.27 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.02 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.12 -0.18 0.00 0.00 0.00 0.00 0.01 -0.02 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.59 0.16 -0.35 22 1 0.01 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 -0.17 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 -- 3176.2209 3178.7270 3197.0898 Red. masses -- 1.0972 1.0972 1.0888 Frc consts -- 6.5218 6.5317 6.5572 IR Inten -- 54.6736 35.1991 2.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -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 -0.01 0.00 0.00 0.05 0.01 -0.04 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 0.54 0.28 -0.34 0.06 0.03 -0.04 0.00 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 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 21 1 0.07 0.02 -0.04 -0.59 -0.16 0.35 -0.01 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 -- 1502.503452494.731322649.16443 X 0.99854 0.05399 0.00000 Y -0.05399 0.99854 -0.00002 Z 0.00000 0.00002 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 0.106755D-80 -80.971612 -186.444027 Total V=0 0.245624D+17 16.390271 37.739993 Vib (Bot) 0.996433D-95 -95.001552 -218.749157 Vib (Bot) 1 0.227849D+01 0.357647 0.823514 Vib (Bot) 2 0.162470D+01 0.210774 0.485326 Vib (Bot) 3 0.127925D+01 0.106956 0.246276 Vib (Bot) 4 0.120231D+01 0.080018 0.184247 Vib (Bot) 5 0.115811D+01 0.063750 0.146790 Vib (Bot) 6 0.734867D+00 -0.133791 -0.308066 Vib (Bot) 7 0.590580D+00 -0.228722 -0.526651 Vib (Bot) 8 0.486617D+00 -0.312812 -0.720277 Vib (Bot) 9 0.451687D+00 -0.345162 -0.794765 Vib (Bot) 10 0.426301D+00 -0.370283 -0.852609 Vib (Bot) 11 0.389474D+00 -0.409522 -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 0.286286D+00 -0.543199 -1.250762 Vib (V=0) 0.229261D+03 2.360331 5.434863 Vib (V=0) 1 0.283271D+01 0.452202 1.041233 Vib (V=0) 2 0.219990D+01 0.342403 0.788412 Vib (V=0) 3 0.187349D+01 0.272652 0.627806 Vib (V=0) 4 0.180214D+01 0.255787 0.588972 Vib (V=0) 5 0.176144D+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 0.242014 Vib (V=0) 8 0.119771D+01 0.078351 0.180410 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 -0.000004313 -0.000016453 0.000002829 2 6 -0.000002970 -0.000010487 0.000013882 3 6 0.000011879 -0.000002829 -0.000006287 4 6 -0.000017162 0.000012978 -0.000021187 5 6 -0.000011328 0.000027688 0.000000928 6 6 0.000012840 0.000001799 0.000003067 7 6 -0.000001729 -0.000006245 0.000019692 8 6 0.000009777 0.000017303 0.000008582 9 6 0.000005735 0.000000195 -0.000020942 10 6 -0.000005463 -0.000020102 -0.000002649 11 6 0.000023866 -0.000065019 0.000034880 12 17 0.000011383 0.000031817 -0.000020198 13 1 0.000004312 -0.000006579 0.000002209 14 1 0.000004609 -0.000005815 0.000003855 15 1 0.000000984 -0.000000368 0.000004155 16 1 -0.000002342 -0.000004767 0.000004234 17 1 -0.000002293 -0.000005896 0.000002664 18 1 0.000000102 -0.000003939 -0.000001600 19 1 -0.000004321 0.000003947 -0.000003178 20 1 -0.000003964 0.000004974 -0.000004227 21 1 -0.000012585 0.000004399 -0.000008572 22 1 -0.000010844 0.000010992 0.000002822 23 1 -0.000004138 0.000004937 -0.000001251 24 1 -0.000003729 0.000006750 -0.000001423 25 1 0.000001693 0.000020719 -0.000012284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065019 RMS 0.000013521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035782 RMS 0.000004933 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 0.58345 0.59653 Angle between quadratic step and forces= 58.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011424 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 2.51691 -0.00001 0.00000 -0.00001 -0.00001 2.51690 R2 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R4 2.83928 0.00001 0.00000 0.00004 0.00004 2.83932 R5 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 R6 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R7 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R8 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R9 2.89754 0.00000 0.00000 -0.00005 -0.00005 2.89749 R10 2.89259 -0.00001 0.00000 -0.00004 -0.00004 2.89255 R11 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R12 2.88485 0.00000 0.00000 -0.00001 -0.00001 2.88484 R13 2.89260 -0.00001 0.00000 -0.00005 -0.00005 2.89255 R14 2.85214 0.00002 0.00000 0.00012 0.00012 2.85226 R15 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 R16 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R17 2.84459 0.00001 0.00000 0.00004 0.00004 2.84463 R18 2.08027 0.00000 0.00000 0.00002 0.00002 2.08029 R19 2.07836 0.00000 0.00000 0.00000 0.00000 2.07836 R20 2.52373 -0.00001 0.00000 -0.00002 -0.00002 2.52371 R21 2.05609 0.00000 0.00000 0.00000 0.00000 2.05609 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 3.38068 -0.00004 0.00000 -0.00026 -0.00026 3.38043 R27 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 A1 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A2 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A3 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 A4 2.17474 0.00000 0.00000 -0.00001 -0.00001 2.17473 A5 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A6 2.02271 0.00000 0.00000 0.00000 0.00000 2.02270 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 1.89138 0.00000 0.00000 -0.00002 -0.00002 1.89136 A10 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A11 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A12 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A13 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A14 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A15 2.08515 0.00000 0.00000 -0.00002 -0.00002 2.08513 A16 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07162 A17 2.01665 -0.00001 0.00000 -0.00006 -0.00006 2.01659 A18 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A19 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 A20 1.98473 0.00001 0.00000 0.00005 0.00005 1.98478 A21 2.08516 0.00000 0.00000 -0.00003 -0.00003 2.08513 A22 2.01664 -0.00001 0.00000 -0.00005 -0.00005 2.01659 A23 2.02193 0.00000 0.00000 0.00000 0.00000 2.02193 A24 1.89137 0.00000 0.00000 -0.00002 -0.00002 1.89136 A25 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A26 1.88901 0.00000 0.00000 0.00003 0.00003 1.88904 A27 1.90627 0.00000 0.00000 0.00002 0.00002 1.90630 A28 1.83778 0.00000 0.00000 0.00001 0.00001 1.83779 A29 2.00153 0.00001 0.00000 0.00005 0.00005 2.00159 A30 1.89407 0.00000 0.00000 0.00002 0.00002 1.89409 A31 1.90709 0.00000 0.00000 0.00001 0.00001 1.90710 A32 1.89529 0.00000 0.00000 -0.00006 -0.00006 1.89523 A33 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A34 1.83837 0.00000 0.00000 -0.00004 -0.00004 1.83833 A35 2.15794 -0.00001 0.00000 -0.00006 -0.00006 2.15788 A36 2.03816 -0.00001 0.00000 -0.00006 -0.00006 2.03810 A37 2.08685 0.00001 0.00000 0.00011 0.00011 2.08696 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 2.03815 -0.00001 0.00000 -0.00005 -0.00005 2.03810 A41 2.00154 0.00001 0.00000 0.00005 0.00005 2.00159 A42 1.89408 0.00000 0.00000 0.00001 0.00001 1.89409 A43 1.90708 0.00000 0.00000 0.00002 0.00002 1.90710 A44 1.89529 0.00000 0.00000 -0.00007 -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 2.14062 0.00000 0.00000 0.00001 0.00001 2.14063 A50 2.04899 -0.00001 0.00000 -0.00017 -0.00017 2.04882 A51 1.90121 0.00001 0.00000 0.00021 0.00021 1.90142 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D3 -3.14141 0.00000 0.00000 -0.00008 -0.00008 -3.14149 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02391 0.00000 0.00000 0.00002 0.00002 -0.02389 D6 2.10216 0.00000 0.00000 0.00004 0.00004 2.10220 D7 -2.18646 0.00000 0.00000 0.00002 0.00002 -2.18644 D8 3.11752 0.00000 0.00000 0.00008 0.00008 3.11760 D9 -1.03960 0.00000 0.00000 0.00010 0.00010 -1.03949 D10 0.95497 0.00000 0.00000 0.00009 0.00009 0.95506 D11 0.02389 0.00000 0.00000 0.00000 0.00000 0.02389 D12 2.18644 0.00000 0.00000 0.00000 0.00000 2.18643 D13 -2.10218 0.00000 0.00000 -0.00002 -0.00002 -2.10220 D14 -3.11753 0.00000 0.00000 -0.00007 -0.00007 -3.11760 D15 -0.95498 0.00000 0.00000 -0.00007 -0.00007 -0.95506 D16 1.03958 0.00000 0.00000 -0.00009 -0.00009 1.03949 D17 -0.02260 0.00000 0.00000 0.00000 0.00000 -0.02260 D18 -2.61262 0.00000 0.00000 -0.00003 -0.00003 -2.61265 D19 1.19017 0.00000 0.00000 0.00003 0.00003 1.19021 D20 -2.18628 0.00000 0.00000 0.00003 0.00003 -2.18625 D21 1.50688 0.00000 0.00000 0.00000 0.00000 1.50688 D22 -0.97351 0.00000 0.00000 0.00007 0.00007 -0.97344 D23 2.10473 0.00000 0.00000 -0.00001 -0.00001 2.10472 D24 -0.48529 0.00000 0.00000 -0.00004 -0.00004 -0.48533 D25 -2.96568 0.00000 0.00000 0.00003 0.00003 -2.96565 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -2.56289 0.00000 0.00000 -0.00005 -0.00005 -2.56293 D28 2.56286 0.00000 0.00000 0.00007 0.00007 2.56293 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.92330 0.00000 0.00000 0.00019 0.00019 2.92349 D31 0.80096 0.00000 0.00000 0.00022 0.00022 0.80119 D32 -1.19503 0.00000 0.00000 0.00025 0.00025 -1.19478 D33 0.32830 0.00000 0.00000 0.00014 0.00014 0.32844 D34 -1.79404 0.00000 0.00000 0.00018 0.00018 -1.79386 D35 2.49316 0.00000 0.00000 0.00020 0.00020 2.49336 D36 -0.85249 0.00000 0.00000 0.00014 0.00014 -0.85235 D37 -2.97483 0.00000 0.00000 0.00017 0.00017 -2.97466 D38 1.31236 0.00000 0.00000 0.00020 0.00020 1.31256 D39 0.05740 0.00000 0.00000 -0.00006 -0.00006 0.05735 D40 2.50092 0.00001 0.00000 0.00012 0.00012 2.50104 D41 -2.41147 0.00000 0.00000 -0.00003 -0.00003 -2.41149 D42 0.03205 0.00001 0.00000 0.00015 0.00015 0.03220 D43 0.02262 0.00000 0.00000 -0.00002 -0.00002 0.02260 D44 -2.10471 0.00000 0.00000 -0.00002 -0.00002 -2.10472 D45 2.18630 0.00000 0.00000 -0.00005 -0.00005 2.18625 D46 2.61264 0.00000 0.00000 0.00001 0.00001 2.61265 D47 0.48532 0.00000 0.00000 0.00002 0.00002 0.48533 D48 -1.50686 0.00000 0.00000 -0.00002 -0.00002 -1.50688 D49 -1.19016 0.00000 0.00000 -0.00005 -0.00005 -1.19021 D50 2.96570 0.00000 0.00000 -0.00005 -0.00005 2.96565 D51 0.97353 0.00000 0.00000 -0.00009 -0.00009 0.97344 D52 -0.32828 0.00000 0.00000 -0.00016 -0.00016 -0.32844 D53 1.79407 0.00000 0.00000 -0.00021 -0.00021 1.79386 D54 -2.49313 0.00000 0.00000 -0.00023 -0.00023 -2.49336 D55 -2.92328 0.00000 0.00000 -0.00021 -0.00021 -2.92349 D56 -0.80094 0.00000 0.00000 -0.00025 -0.00025 -0.80119 D57 1.19505 0.00000 0.00000 -0.00028 -0.00028 1.19478 D58 0.85251 0.00000 0.00000 -0.00015 -0.00015 0.85235 D59 2.97485 0.00000 0.00000 -0.00019 -0.00019 2.97466 D60 -1.31234 0.00000 0.00000 -0.00022 -0.00022 -1.31256 D61 -0.05740 0.00000 0.00000 0.00005 0.00005 -0.05735 D62 -2.50092 -0.00001 0.00000 -0.00012 -0.00012 -2.50104 D63 2.41147 0.00000 0.00000 0.00002 0.00002 2.41149 D64 -0.03205 -0.00001 0.00000 -0.00015 -0.00015 -0.03220 D65 -0.34662 0.00000 0.00000 -0.00015 -0.00015 -0.34677 D66 2.81844 0.00000 0.00000 -0.00004 -0.00004 2.81840 D67 1.77505 0.00000 0.00000 -0.00014 -0.00014 1.77491 D68 -1.34308 0.00000 0.00000 -0.00003 -0.00003 -1.34310 D69 -2.50450 0.00000 0.00000 -0.00021 -0.00021 -2.50471 D70 0.66056 0.00000 0.00000 -0.00010 -0.00010 0.66046 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -3.11751 0.00000 0.00000 0.00012 0.00012 -3.11739 D73 3.11751 0.00000 0.00000 -0.00012 -0.00012 3.11739 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 0.34661 0.00000 0.00000 0.00016 0.00016 0.34677 D76 -1.77507 0.00000 0.00000 0.00016 0.00016 -1.77491 D77 2.50448 0.00000 0.00000 0.00023 0.00023 2.50471 D78 -2.81844 0.00000 0.00000 0.00005 0.00005 -2.81840 D79 1.34306 0.00000 0.00000 0.00004 0.00004 1.34310 D80 -0.66057 0.00000 0.00000 0.00012 0.00012 -0.66046 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.945785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3319 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0882 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5333 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5307 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5266 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5307 -DE/DX = 0.0 ! ! R14 R(5,11) 1.5093 -DE/DX = 0.0 ! ! R15 R(6,17) 1.0994 -DE/DX = 0.0 ! ! R16 R(6,18) 1.1002 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5053 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1008 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0998 -DE/DX = 0.0 ! ! R20 R(8,9) 1.3355 -DE/DX = 0.0 ! ! R21 R(8,21) 1.088 -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(2,1,6) 124.6031 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.5043 -DE/DX = 0.0 ! ! A3 A(6,1,13) 115.8926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6033 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.5042 -DE/DX = 0.0 ! ! A6 A(3,2,14) 115.8925 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.8483 -DE/DX = 0.0 ! ! A8 A(2,3,15) 109.3467 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3679 -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) 119.5344 -DE/DX = 0.0 ! ! A14 A(3,4,7) 113.7164 -DE/DX = 0.0 ! ! A15 A(3,4,11) 119.4703 -DE/DX = 0.0 ! ! A16 A(5,4,7) 118.6973 -DE/DX = 0.0 ! ! A17 A(7,4,11) 115.5455 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.5347 -DE/DX = 0.0 ! ! A19 A(4,5,10) 118.697 -DE/DX = 0.0 ! ! A20 A(6,5,10) 113.7165 -DE/DX = 0.0 ! ! A21 A(6,5,11) 119.471 -DE/DX = 0.0 ! ! A22 A(10,5,11) 115.5448 -DE/DX = 0.0 ! ! A23 A(1,6,5) 115.8483 -DE/DX = 0.0 ! ! A24 A(1,6,17) 108.3678 -DE/DX = 0.0 ! ! A25 A(1,6,18) 109.3469 -DE/DX = 0.0 ! ! A26 A(5,6,17) 108.2325 -DE/DX = 0.0 ! ! A27 A(5,6,18) 109.2215 -DE/DX = 0.0 ! ! A28 A(17,6,18) 105.297 -DE/DX = 0.0 ! ! A29 A(4,7,8) 114.6794 -DE/DX = 0.0 ! ! A30 A(4,7,19) 108.5224 -DE/DX = 0.0 ! ! A31 A(4,7,20) 109.2679 -DE/DX = 0.0 ! ! A32 A(8,7,19) 108.5923 -DE/DX = 0.0 ! ! A33 A(8,7,20) 110.019 -DE/DX = 0.0 ! ! A34 A(19,7,20) 105.3309 -DE/DX = 0.0 ! ! A35 A(7,8,9) 123.6408 -DE/DX = 0.0 ! ! A36 A(7,8,21) 116.7779 -DE/DX = 0.0 ! ! A37 A(9,8,21) 119.5678 -DE/DX = 0.0 ! ! A38 A(8,9,10) 123.641 -DE/DX = 0.0 ! ! A39 A(8,9,22) 119.5678 -DE/DX = 0.0 ! ! A40 A(10,9,22) 116.7777 -DE/DX = 0.0 ! ! A41 A(5,10,9) 114.6795 -DE/DX = 0.0 ! ! A42 A(5,10,23) 108.5227 -DE/DX = 0.0 ! ! A43 A(5,10,24) 109.2678 -DE/DX = 0.0 ! ! A44 A(9,10,23) 108.5924 -DE/DX = 0.0 ! ! A45 A(9,10,24) 110.0187 -DE/DX = 0.0 ! ! A46 A(23,10,24) 105.3308 -DE/DX = 0.0 ! ! A47 A(4,11,12) 122.6481 -DE/DX = 0.0 ! ! A48 A(4,11,25) 117.3984 -DE/DX = 0.0 ! ! A49 A(5,11,12) 122.6483 -DE/DX = 0.0 ! ! A50 A(5,11,25) 117.3984 -DE/DX = 0.0 ! ! A51 A(12,11,25) 108.9311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9903 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -179.9897 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3698 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 120.4449 -DE/DX = 0.0 ! ! D7 D(2,1,6,18) -125.2747 -DE/DX = 0.0 ! ! D8 D(13,1,6,5) 178.6207 -DE/DX = 0.0 ! ! D9 D(13,1,6,17) -59.5645 -DE/DX = 0.0 ! ! D10 D(13,1,6,18) 54.7159 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.3688 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 125.2735 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -120.4461 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -178.6213 -DE/DX = 0.0 ! ! D15 D(14,2,3,15) -54.7166 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 59.5638 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -1.2948 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -149.6921 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 68.1919 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -125.2646 -DE/DX = 0.0 ! ! D21 D(15,3,4,7) 86.3381 -DE/DX = 0.0 ! ! D22 D(15,3,4,11) -55.7779 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 120.5922 -DE/DX = 0.0 ! ! D24 D(16,3,4,7) -27.8051 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -169.9212 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) -146.8425 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) 146.8411 -DE/DX = 0.0 ! ! D29 D(7,4,5,10) -0.0008 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) 167.4928 -DE/DX = 0.0 ! ! D31 D(3,4,7,19) 45.8918 -DE/DX = 0.0 ! ! D32 D(3,4,7,20) -68.4701 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) 18.8103 -DE/DX = 0.0 ! ! D34 D(5,4,7,19) -102.7908 -DE/DX = 0.0 ! ! D35 D(5,4,7,20) 142.8473 -DE/DX = 0.0 ! ! D36 D(11,4,7,8) -48.8443 -DE/DX = 0.0 ! ! D37 D(11,4,7,19) -170.4453 -DE/DX = 0.0 ! ! D38 D(11,4,7,20) 75.1928 -DE/DX = 0.0 ! ! D39 D(3,4,11,12) 3.289 -DE/DX = 0.0 ! ! D40 D(3,4,11,25) 143.2922 -DE/DX = 0.0 ! ! D41 D(7,4,11,12) -138.1668 -DE/DX = 0.0 ! ! D42 D(7,4,11,25) 1.8365 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) 1.296 -DE/DX = 0.0 ! ! D44 D(4,5,6,17) -120.5907 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 125.266 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) 149.6933 -DE/DX = 0.0 ! ! D47 D(10,5,6,17) 27.8065 -DE/DX = 0.0 ! ! D48 D(10,5,6,18) -86.3367 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) -68.191 -DE/DX = 0.0 ! ! D50 D(11,5,6,17) 169.9223 -DE/DX = 0.0 ! ! D51 D(11,5,6,18) 55.779 -DE/DX = 0.0 ! ! D52 D(4,5,10,9) -18.809 -DE/DX = 0.0 ! ! D53 D(4,5,10,23) 102.7924 -DE/DX = 0.0 ! ! D54 D(4,5,10,24) -142.8457 -DE/DX = 0.0 ! ! D55 D(6,5,10,9) -167.4918 -DE/DX = 0.0 ! ! D56 D(6,5,10,23) -45.8903 -DE/DX = 0.0 ! ! D57 D(6,5,10,24) 68.4715 -DE/DX = 0.0 ! ! D58 D(11,5,10,9) 48.8451 -DE/DX = 0.0 ! ! D59 D(11,5,10,23) 170.4465 -DE/DX = 0.0 ! ! D60 D(11,5,10,24) -75.1916 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -3.2885 -DE/DX = 0.0 ! ! D62 D(6,5,11,25) -143.2921 -DE/DX = 0.0 ! ! D63 D(10,5,11,12) 138.1672 -DE/DX = 0.0 ! ! D64 D(10,5,11,25) -1.8364 -DE/DX = 0.0 ! ! D65 D(4,7,8,9) -19.8599 -DE/DX = 0.0 ! ! D66 D(4,7,8,21) 161.4845 -DE/DX = 0.0 ! ! D67 D(19,7,8,9) 101.703 -DE/DX = 0.0 ! ! D68 D(19,7,8,21) -76.9526 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) -143.497 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) 37.8473 -DE/DX = 0.0 ! ! D71 D(7,8,9,10) 0.0002 -DE/DX = 0.0 ! ! D72 D(7,8,9,22) -178.6201 -DE/DX = 0.0 ! ! D73 D(21,8,9,10) 178.6203 -DE/DX = 0.0 ! ! D74 D(21,8,9,22) 0.0001 -DE/DX = 0.0 ! ! D75 D(8,9,10,5) 19.8592 -DE/DX = 0.0 ! ! D76 D(8,9,10,23) -101.7042 -DE/DX = 0.0 ! ! D77 D(8,9,10,24) 143.4961 -DE/DX = 0.0 ! ! D78 D(22,9,10,5) -161.485 -DE/DX = 0.0 ! ! D79 D(22,9,10,23) 76.9516 -DE/DX = 0.0 ! ! 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