Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509389/Gau-31135.inp" -scrdir="/scratch/webmo-13362/509389/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31136. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C7H13Cl S,R-1-chloro-2-methylcyclohexane ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 Cl 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53375 B2 1.53762 B3 1.5297 B4 1.5366 B5 1.53396 B6 1.09745 B7 1.10079 B8 1.10007 B9 1.5329 B10 1.09777 B11 1.09315 B12 1.0961 B13 1.09544 B14 1.84334 B15 1.09785 B16 1.09527 B17 1.09981 B18 1.0969 B19 1.09962 B20 1.0972 A1 110.99541 A2 110.96699 A3 113.11325 A4 110.89191 A5 110.43626 A6 109.3297 A7 108.05052 A8 110.69774 A9 110.92222 A10 111.63084 A11 110.35826 A12 110.24111 A13 108.45043 A14 109.7124 A15 110.82985 A16 109.43616 A17 110.79649 A18 109.31447 A19 110.43426 D1 55.28731 D2 -56.34994 D3 -54.94751 D4 177.69036 D5 -65.77599 D6 61.64893 D7 -179.39989 D8 62.69494 D9 -176.83381 D10 -56.50768 D11 66.77794 D12 -179.96549 D13 -64.81538 D14 177.29222 D15 66.05681 D16 -176.79613 D17 65.78309 D18 -177.25953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.534 estimate D2E/DX2 ! ! R3 R(1,20) 1.0996 estimate D2E/DX2 ! ! R4 R(1,21) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.5376 estimate D2E/DX2 ! ! R6 R(2,18) 1.0998 estimate D2E/DX2 ! ! R7 R(2,19) 1.0969 estimate D2E/DX2 ! ! R8 R(3,4) 1.5297 estimate D2E/DX2 ! ! R9 R(3,16) 1.0979 estimate D2E/DX2 ! ! R10 R(3,17) 1.0953 estimate D2E/DX2 ! ! R11 R(4,5) 1.5366 estimate D2E/DX2 ! ! R12 R(4,14) 1.0954 estimate D2E/DX2 ! ! R13 R(4,15) 1.8433 estimate D2E/DX2 ! ! R14 R(5,6) 1.547 estimate D2E/DX2 ! ! R15 R(5,9) 1.1001 estimate D2E/DX2 ! ! R16 R(5,10) 1.5329 estimate D2E/DX2 ! ! R17 R(6,7) 1.0974 estimate D2E/DX2 ! ! R18 R(6,8) 1.1008 estimate D2E/DX2 ! ! R19 R(10,11) 1.0978 estimate D2E/DX2 ! ! R20 R(10,12) 1.0932 estimate D2E/DX2 ! ! R21 R(10,13) 1.0961 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8919 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.3145 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.4343 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.4259 estimate D2E/DX2 ! ! A5 A(6,1,21) 110.0878 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.5837 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9954 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4362 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.7965 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.5284 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4713 estimate D2E/DX2 ! ! A12 A(18,2,19) 106.5048 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.967 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.7124 estimate D2E/DX2 ! ! A15 A(2,3,17) 110.8299 estimate D2E/DX2 ! ! A16 A(4,3,16) 108.675 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.5914 estimate D2E/DX2 ! ! A18 A(16,3,17) 106.9581 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.1132 estimate D2E/DX2 ! ! A20 A(3,4,14) 110.2411 estimate D2E/DX2 ! ! A21 A(3,4,15) 108.4504 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.6206 estimate D2E/DX2 ! ! A23 A(5,4,15) 111.0247 estimate D2E/DX2 ! ! A24 A(14,4,15) 104.0004 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.7194 estimate D2E/DX2 ! ! A26 A(4,5,9) 107.193 estimate D2E/DX2 ! ! A27 A(4,5,10) 113.2725 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.0505 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.6977 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.7247 estimate D2E/DX2 ! ! A31 A(1,6,5) 113.1446 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.4363 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.3297 estimate D2E/DX2 ! ! A34 A(5,6,7) 108.6305 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.8275 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.2265 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.9222 estimate D2E/DX2 ! ! A38 A(5,10,12) 111.6308 estimate D2E/DX2 ! ! A39 A(5,10,13) 110.3583 estimate D2E/DX2 ! ! A40 A(11,10,12) 107.9796 estimate D2E/DX2 ! ! A41 A(11,10,13) 107.6398 estimate D2E/DX2 ! ! A42 A(12,10,13) 108.168 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9475 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 66.0568 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -176.7961 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 65.7831 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -173.2126 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -56.0655 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -177.2595 estimate D2E/DX2 ! ! D8 D(21,1,2,18) -56.2552 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 60.8919 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.6822 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.6904 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.776 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -64.9824 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 57.0258 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 173.5594 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 178.1957 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -59.7962 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 56.7375 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2873 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -64.8154 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 177.2922 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -65.6626 estimate D2E/DX2 ! ! D23 D(18,2,3,16) 174.2347 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 56.3423 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 177.9064 estimate D2E/DX2 ! ! D26 D(19,2,3,16) 57.8037 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -60.0887 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.3499 estimate D2E/DX2 ! ! D29 D(2,3,4,14) 66.7779 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -179.9655 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 64.368 estimate D2E/DX2 ! ! D32 D(16,3,4,14) -172.5041 estimate D2E/DX2 ! ! D33 D(16,3,4,15) -59.2475 estimate D2E/DX2 ! ! D34 D(17,3,4,5) -179.0742 estimate D2E/DX2 ! ! D35 D(17,3,4,14) -55.9464 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 57.3102 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.6614 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -61.9101 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 178.1639 estimate D2E/DX2 ! ! D40 D(14,4,5,6) -68.809 estimate D2E/DX2 ! ! D41 D(14,4,5,9) 174.6194 estimate D2E/DX2 ! ! D42 D(14,4,5,10) 54.6935 estimate D2E/DX2 ! ! D43 D(15,4,5,6) 176.8491 estimate D2E/DX2 ! ! D44 D(15,4,5,9) 60.2776 estimate D2E/DX2 ! ! D45 D(15,4,5,10) -59.6483 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.3714 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.3847 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 67.3692 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 61.6489 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -61.3644 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -176.6105 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -179.3999 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 57.5867 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -57.6594 estimate D2E/DX2 ! ! D55 D(4,5,10,11) -59.7144 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 60.7568 estimate D2E/DX2 ! ! D57 D(4,5,10,13) -178.9171 estimate D2E/DX2 ! ! D58 D(6,5,10,11) 62.6949 estimate D2E/DX2 ! ! D59 D(6,5,10,12) -176.8338 estimate D2E/DX2 ! ! D60 D(6,5,10,13) -56.5077 estimate D2E/DX2 ! ! D61 D(9,5,10,11) -178.7624 estimate D2E/DX2 ! ! D62 D(9,5,10,12) -58.2912 estimate D2E/DX2 ! ! D63 D(9,5,10,13) 62.035 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533753 3 6 0 1.435536 0.000000 2.084672 4 6 0 2.238010 1.174178 1.521370 5 6 0 2.275398 1.197586 -0.014595 6 6 0 0.823074 1.173182 -0.547020 7 1 0 0.852159 1.142480 -1.643651 8 1 0 0.330405 2.120315 -0.278776 9 1 0 2.773995 0.273216 -0.341851 10 6 0 3.040943 2.397582 -0.583579 11 1 0 2.585314 3.342454 -0.259985 12 1 0 4.085479 2.398829 -0.261197 13 1 0 3.021477 2.377557 -1.679326 14 17 0 1.834935 2.122158 1.893995 15 1 0 3.941108 1.107046 2.223413 16 1 0 1.938831 -0.935270 1.806750 17 1 0 1.432780 0.048361 3.178874 18 1 0 -0.534229 0.888955 1.899720 19 1 0 -0.541095 -0.871046 1.923205 20 1 0 0.425669 -0.946410 -0.363703 21 1 0 -1.026978 0.049158 -0.383067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533753 0.000000 3 C 2.531130 1.537620 0.000000 4 C 2.949907 2.527358 1.529695 0.000000 5 C 2.571354 3.001505 2.558613 1.536598 0.000000 6 C 1.533961 2.526544 2.945720 2.506050 1.547036 7 H 2.175551 3.482432 3.942839 3.455279 2.163902 8 H 2.163937 2.808944 3.361984 2.788308 2.168921 9 H 2.808302 3.359700 2.784624 2.137898 1.100071 10 C 3.916159 4.413483 3.930050 2.563637 1.532904 11 H 4.233608 4.590571 4.241628 2.827591 2.180991 12 H 4.744865 5.066297 4.275474 2.844373 2.186364 13 H 4.195502 5.010586 4.726062 3.508048 2.172624 14 Cl 3.384931 2.828483 2.167818 1.095439 2.166000 15 H 4.658481 4.151326 2.742752 1.843342 2.791319 16 H 2.810363 2.169867 1.097851 2.149585 2.824827 17 H 3.487182 2.182114 1.095274 2.159439 3.496994 18 H 2.164389 1.099806 2.168968 2.812439 3.413775 19 H 2.179501 1.096895 2.166071 3.473880 3.995866 20 H 1.099621 2.162689 2.812483 3.366745 2.853085 21 H 1.097197 2.175155 3.486563 3.943691 3.515728 6 7 8 9 10 6 C 0.000000 7 H 1.097446 0.000000 8 H 1.100790 1.758202 0.000000 9 H 2.158270 2.478660 3.063803 0.000000 10 C 2.533661 2.736752 2.741678 2.154675 0.000000 11 H 2.809559 3.123819 2.564876 3.076121 1.097767 12 H 3.496740 3.734160 3.765429 2.498945 1.093154 13 H 2.750566 2.496523 3.044598 2.505661 1.096103 14 Cl 2.807664 3.800074 2.642830 3.049497 2.769240 15 H 4.171548 4.949449 4.508308 2.939048 3.217916 16 H 3.351226 4.171710 4.033987 2.602772 4.246908 17 H 3.939448 4.979053 4.178944 3.774245 4.718165 18 H 2.812400 3.813375 2.647582 4.043281 4.607015 19 H 3.484514 4.326420 3.815296 4.174882 5.458837 20 H 2.164303 2.486689 3.069380 2.646243 4.250916 21 H 2.170945 2.513082 2.478519 3.807794 4.701413 11 12 13 14 15 11 H 0.000000 12 H 1.772265 0.000000 13 H 1.770817 1.773032 0.000000 14 Cl 2.586856 3.128314 3.773822 0.000000 15 H 3.605897 2.804075 4.206102 2.361130 0.000000 16 H 4.794607 4.472216 4.929469 3.060437 2.890289 17 H 4.899504 4.939190 5.617047 2.472504 2.885381 18 H 4.518356 5.318927 5.260091 2.670910 4.492324 19 H 5.682811 6.071976 6.018603 3.821734 4.908474 20 H 4.803039 4.959369 4.417900 4.061939 4.823708 21 H 4.889744 5.627879 4.846825 4.203913 5.709180 16 17 18 19 20 16 H 0.000000 17 H 1.762482 0.000000 18 H 3.074486 2.492380 0.000000 19 H 2.483490 2.513603 1.760171 0.000000 20 H 2.645874 3.814930 3.068070 2.484001 0.000000 21 H 3.815812 4.328722 2.481769 2.530168 1.761169 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603391 1.339816 -0.047627 2 6 0 2.007991 -0.134343 -0.172334 3 6 0 1.123304 -1.025420 0.715126 4 6 0 -0.358023 -0.818773 0.394295 5 6 0 -0.805123 0.645451 0.525764 6 6 0 0.112220 1.525739 -0.355652 7 1 0 -0.178144 2.575904 -0.224384 8 1 0 -0.074099 1.285004 -1.413513 9 1 0 -0.653300 0.938840 1.575063 10 6 0 -2.278097 0.863945 0.161892 11 1 0 -2.474933 0.560938 -0.874706 12 1 0 -2.943326 0.290864 0.813071 13 1 0 -2.540275 1.924282 0.253484 14 17 0 -0.581638 -1.182494 -0.614511 15 1 0 -1.351546 -1.914908 1.493982 16 1 0 1.291797 -0.779400 1.771705 17 1 0 1.382752 -2.081877 0.587804 18 1 0 1.914777 -0.451964 -1.221144 19 1 0 3.060498 -0.273974 0.103184 20 1 0 1.812135 1.689094 0.973939 21 1 0 2.207520 1.961108 -0.720580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4890934 1.8850508 1.2996434 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 523.3283664078 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 2.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -733.975917689 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.9999 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54032 -10.25815 -10.19585 -10.19290 -10.19161 Alpha occ. eigenvalues -- -10.18974 -10.18799 -10.17728 -9.50651 -7.27070 Alpha occ. eigenvalues -- -7.25428 -7.25121 -1.12584 -0.82643 -0.78831 Alpha occ. eigenvalues -- -0.72311 -0.67498 -0.63702 -0.60013 -0.55631 Alpha occ. eigenvalues -- -0.54595 -0.53305 -0.47034 -0.45684 -0.43234 Alpha occ. eigenvalues -- -0.42315 -0.40684 -0.39389 -0.38165 -0.36027 Alpha occ. eigenvalues -- -0.34928 -0.33141 -0.32789 -0.32272 -0.23310 Alpha occ. eigenvalues -- -0.18764 Alpha virt. eigenvalues -- -0.02557 0.08472 0.10431 0.11437 0.13560 Alpha virt. eigenvalues -- 0.14250 0.14784 0.15513 0.15893 0.16780 Alpha virt. eigenvalues -- 0.17583 0.18194 0.18861 0.19206 0.20554 Alpha virt. eigenvalues -- 0.20766 0.23516 0.24816 0.26433 0.26598 Alpha virt. eigenvalues -- 0.27317 0.39161 0.44058 0.45069 0.48763 Alpha virt. eigenvalues -- 0.50747 0.51195 0.52269 0.55010 0.58949 Alpha virt. eigenvalues -- 0.60653 0.61489 0.63846 0.65033 0.65591 Alpha virt. eigenvalues -- 0.67233 0.69943 0.71190 0.72308 0.73321 Alpha virt. eigenvalues -- 0.77538 0.78099 0.81454 0.83644 0.85735 Alpha virt. eigenvalues -- 0.85941 0.87624 0.88471 0.90330 0.90646 Alpha virt. eigenvalues -- 0.91504 0.92498 0.93385 0.93680 0.95327 Alpha virt. eigenvalues -- 0.95709 0.96624 0.98606 1.00342 1.06217 Alpha virt. eigenvalues -- 1.09890 1.15334 1.19626 1.20880 1.33430 Alpha virt. eigenvalues -- 1.37697 1.42701 1.43471 1.48713 1.56287 Alpha virt. eigenvalues -- 1.59936 1.65419 1.69302 1.72165 1.74129 Alpha virt. eigenvalues -- 1.80499 1.85900 1.88404 1.90590 1.92471 Alpha virt. eigenvalues -- 1.94408 1.97660 1.99304 2.03567 2.06012 Alpha virt. eigenvalues -- 2.09962 2.14032 2.16740 2.19323 2.24827 Alpha virt. eigenvalues -- 2.25936 2.28356 2.31154 2.37219 2.37926 Alpha virt. eigenvalues -- 2.40042 2.41390 2.50907 2.53515 2.59589 Alpha virt. eigenvalues -- 2.66729 2.69304 2.72941 2.78869 2.80281 Alpha virt. eigenvalues -- 3.24800 4.12377 4.22775 4.27673 4.34194 Alpha virt. eigenvalues -- 4.36875 4.56543 4.59709 4.66146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005670 0.367231 -0.042169 -0.005720 -0.030787 0.363174 2 C 0.367231 5.080065 0.332525 -0.045143 -0.025790 -0.035147 3 C -0.042169 0.332525 5.326788 0.481087 -0.059065 -0.022149 4 C -0.005720 -0.045143 0.481087 5.156907 0.461784 -0.047498 5 C -0.030787 -0.025790 -0.059065 0.461784 5.212453 0.347179 6 C 0.363174 -0.035147 -0.022149 -0.047498 0.347179 5.103831 7 H -0.031405 0.004743 -0.000132 0.005440 -0.030871 0.373909 8 H -0.039195 -0.004755 0.000516 -0.014839 -0.043473 0.364489 9 H -0.003207 -0.000545 -0.002699 -0.048572 0.353114 -0.039248 10 C 0.004627 0.000252 0.003897 -0.039245 0.385268 -0.057079 11 H 0.000058 -0.000037 0.000099 -0.013333 -0.035169 -0.005753 12 H -0.000182 0.000029 -0.000077 -0.000053 -0.032878 0.005476 13 H 0.000056 0.000001 -0.000055 0.004827 -0.028034 -0.003704 14 Cl -0.012435 0.028615 -0.303930 0.016757 -0.306626 0.021910 15 H -0.000301 0.002845 -0.025607 0.236355 -0.021946 0.002546 16 H -0.004326 -0.032172 0.343726 -0.040301 0.000850 -0.000618 17 H 0.005090 -0.037131 0.365714 -0.034314 0.004205 0.000054 18 H -0.039199 0.369052 -0.044015 -0.011940 0.000669 -0.004833 19 H -0.032248 0.376432 -0.029029 0.004740 -0.000038 0.004769 20 H 0.375241 -0.042336 -0.002043 -0.002450 -0.002705 -0.041410 21 H 0.367924 -0.032261 0.004811 0.000346 0.004249 -0.030841 7 8 9 10 11 12 1 C -0.031405 -0.039195 -0.003207 0.004627 0.000058 -0.000182 2 C 0.004743 -0.004755 -0.000545 0.000252 -0.000037 0.000029 3 C -0.000132 0.000516 -0.002699 0.003897 0.000099 -0.000077 4 C 0.005440 -0.014839 -0.048572 -0.039245 -0.013333 -0.000053 5 C -0.030871 -0.043473 0.353114 0.385268 -0.035169 -0.032878 6 C 0.373909 0.364489 -0.039248 -0.057079 -0.005753 0.005476 7 H 0.578855 -0.035072 -0.004799 -0.003644 -0.000370 -0.000002 8 H -0.035072 0.603429 0.005995 -0.004247 0.004864 -0.000036 9 H -0.004799 0.005995 0.606304 -0.036031 0.005285 -0.002460 10 C -0.003644 -0.004247 -0.036031 5.124373 0.367848 0.362842 11 H -0.000370 0.004864 0.005285 0.367848 0.566371 -0.028430 12 H -0.000002 -0.000036 -0.002460 0.362842 -0.028430 0.544297 13 H 0.004273 -0.000254 -0.003267 0.372584 -0.030002 -0.027730 14 Cl -0.001300 0.017319 0.021836 -0.008824 0.016423 0.001517 15 H 0.000002 -0.000011 0.000864 -0.006616 0.000165 0.009386 16 H -0.000007 0.000049 0.002317 -0.000034 -0.000000 -0.000002 17 H 0.000011 -0.000020 -0.000010 -0.000140 0.000002 -0.000002 18 H -0.000042 0.003488 0.000035 -0.000005 -0.000012 -0.000000 19 H -0.000143 -0.000046 -0.000004 0.000003 0.000000 -0.000000 20 H -0.004416 0.005703 0.004355 0.000017 0.000005 -0.000001 21 H -0.002384 -0.004219 -0.000052 -0.000144 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000056 -0.012435 -0.000301 -0.004326 0.005090 -0.039199 2 C 0.000001 0.028615 0.002845 -0.032172 -0.037131 0.369052 3 C -0.000055 -0.303930 -0.025607 0.343726 0.365714 -0.044015 4 C 0.004827 0.016757 0.236355 -0.040301 -0.034314 -0.011940 5 C -0.028034 -0.306626 -0.021946 0.000850 0.004205 0.000669 6 C -0.003704 0.021910 0.002546 -0.000618 0.000054 -0.004833 7 H 0.004273 -0.001300 0.000002 -0.000007 0.000011 -0.000042 8 H -0.000254 0.017319 -0.000011 0.000049 -0.000020 0.003488 9 H -0.003267 0.021836 0.000864 0.002317 -0.000010 0.000035 10 C 0.372584 -0.008824 -0.006616 -0.000034 -0.000140 -0.000005 11 H -0.030002 0.016423 0.000165 -0.000000 0.000002 -0.000012 12 H -0.027730 0.001517 0.009386 -0.000002 -0.000002 -0.000000 13 H 0.562208 -0.001242 0.000007 -0.000013 0.000002 -0.000001 14 Cl -0.001242 17.231435 -0.113172 0.020013 0.008673 0.016222 15 H 0.000007 -0.113172 1.175290 0.000951 -0.000434 -0.000020 16 H -0.000013 0.020013 0.000951 0.582769 -0.027221 0.005517 17 H 0.000002 0.008673 -0.000434 -0.027221 0.563784 -0.003163 18 H -0.000001 0.016222 -0.000020 0.005517 -0.003163 0.596957 19 H -0.000000 -0.001070 0.000000 -0.004450 -0.002592 -0.034955 20 H -0.000009 0.000437 -0.000032 0.004276 -0.000040 0.005686 21 H -0.000004 -0.000397 0.000001 -0.000030 -0.000152 -0.004151 19 20 21 1 C -0.032248 0.375241 0.367924 2 C 0.376432 -0.042336 -0.032261 3 C -0.029029 -0.002043 0.004811 4 C 0.004740 -0.002450 0.000346 5 C -0.000038 -0.002705 0.004249 6 C 0.004769 -0.041410 -0.030841 7 H -0.000143 -0.004416 -0.002384 8 H -0.000046 0.005703 -0.004219 9 H -0.000004 0.004355 -0.000052 10 C 0.000003 0.000017 -0.000144 11 H 0.000000 0.000005 0.000001 12 H -0.000000 -0.000001 0.000002 13 H -0.000000 -0.000009 -0.000004 14 Cl -0.001070 0.000437 -0.000397 15 H 0.000000 -0.000032 0.000001 16 H -0.004450 0.004276 -0.000030 17 H -0.002592 -0.000040 -0.000152 18 H -0.034955 0.005686 -0.004151 19 H 0.574835 -0.004471 -0.002091 20 H -0.004471 0.601808 -0.036131 21 H -0.002091 -0.036131 0.597611 Mulliken charges: 1 1 C -0.247898 2 C -0.306475 3 C -0.328194 4 C -0.064835 5 C -0.152391 6 C -0.299058 7 H 0.147357 8 H 0.140314 9 H 0.140787 10 C -0.465703 11 H 0.151987 12 H 0.168305 13 H 0.150357 14 Cl 0.347837 15 H -0.260274 16 H 0.148705 17 H 0.157682 18 H 0.144710 19 H 0.150358 20 H 0.138515 21 H 0.137912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028530 2 C -0.011406 3 C -0.021806 4 C -0.325109 5 C -0.011604 6 C -0.011388 10 C 0.004945 14 Cl 0.347837 Electronic spatial extent (au): = 1059.6547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5140 Y= 1.8279 Z= -1.5866 Tot= 2.8550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4242 YY= -59.4867 ZZ= -60.5311 XY= -3.0240 XZ= 2.4965 YZ= 3.4806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7231 YY= -0.3393 ZZ= -1.3838 XY= -3.0240 XZ= 2.4965 YZ= 3.4806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2600 YYY= 3.6013 ZZZ= -12.9526 XYY= 4.3158 XXY= 1.6998 XXZ= -4.3362 XZZ= 4.5294 YZZ= 5.4249 YYZ= -8.1987 XYZ= -5.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -727.1294 YYYY= -519.9134 ZZZZ= -205.1722 XXXY= -5.9638 XXXZ= 8.8675 YYYX= -14.4313 YYYZ= 22.6501 ZZZX= 15.6059 ZZZY= 23.6205 XXYY= -211.5685 XXZZ= -160.7488 YYZZ= -133.0313 XXYZ= 9.2002 YYXZ= 10.8358 ZZXY= -6.7350 N-N= 5.233283664078D+02 E-N=-2.774719304495D+03 KE= 7.340584666416D+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 0.000228237 -0.000942550 -0.000149759 2 6 0.000075495 0.000584528 -0.001289719 3 6 0.017449389 -0.071923132 -0.007898713 4 6 0.691046234 -1.616071798 -0.629148247 5 6 0.030786999 -0.049455949 -0.049433281 6 6 -0.000730102 -0.000628611 -0.000926925 7 1 0.000720333 0.000305470 0.001197889 8 1 -0.000537381 -0.000009111 -0.001441056 9 1 0.000068262 0.000873099 -0.005389477 10 6 -0.000465395 0.000225560 0.001614712 11 1 0.001267054 0.000118307 -0.002344834 12 1 0.001132315 -0.001296844 0.002021066 13 1 -0.000916481 -0.001099088 0.001373308 14 17 -0.712574690 1.759137766 0.713767512 15 1 -0.026627143 -0.019009752 -0.024276150 16 1 -0.003790031 -0.005281946 0.001996451 17 1 0.002471661 0.003977115 -0.000926230 18 1 -0.001214954 -0.000668777 0.000378254 19 1 0.001336510 0.000814123 0.000613325 20 1 0.000236446 0.000248914 0.000216372 21 1 0.000037240 0.000102676 0.000045503 ------------------------------------------------------------------- Cartesian Forces: Max 1.759137766 RMS 0.347554355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.027331698 RMS 0.180917696 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00331 0.00460 0.00510 0.00590 0.01855 Eigenvalues --- 0.01944 0.03533 0.03683 0.04024 0.04173 Eigenvalues --- 0.04385 0.04760 0.04811 0.04885 0.05433 Eigenvalues --- 0.05543 0.05576 0.05630 0.05647 0.06283 Eigenvalues --- 0.06493 0.08029 0.08035 0.08039 0.08378 Eigenvalues --- 0.08421 0.08551 0.10260 0.12029 0.13028 Eigenvalues --- 0.15338 0.16000 0.16000 0.16000 0.17208 Eigenvalues --- 0.17389 0.21041 0.26830 0.27509 0.27946 Eigenvalues --- 0.28416 0.28961 0.29157 0.29280 0.33595 Eigenvalues --- 0.33674 0.33704 0.33724 0.33921 0.33930 Eigenvalues --- 0.33966 0.33994 0.34028 0.34117 0.34210 Eigenvalues --- 0.34451 10.53219 RFO step: Lambda=-4.02129833D-01 EMin= 3.30694880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03608080 RMS(Int)= 0.00105374 Iteration 2 RMS(Cart)= 0.00111608 RMS(Int)= 0.00035644 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00035644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 0.00076 0.00000 0.00148 0.00134 2.89972 R2 2.89877 0.00029 0.00000 0.00106 0.00086 2.89963 R3 2.07798 -0.00019 0.00000 -0.00026 -0.00026 2.07772 R4 2.07340 -0.00005 0.00000 -0.00006 -0.00006 2.07334 R5 2.90568 0.00019 0.00000 0.00038 0.00037 2.90605 R6 2.07833 0.00018 0.00000 0.00024 0.00024 2.07857 R7 2.07283 -0.00109 0.00000 -0.00147 -0.00147 2.07137 R8 2.89070 0.04438 0.00000 0.06306 0.06326 2.95396 R9 2.07464 0.00225 0.00000 0.00304 0.00304 2.07768 R10 2.06977 -0.00075 0.00000 -0.00101 -0.00101 2.06875 R11 2.90375 0.05243 0.00000 0.07555 0.07569 2.97944 R12 2.07008 2.02733 0.00000 0.18541 0.18541 2.25549 R13 3.48341 -0.03315 0.00000 -0.07229 -0.07229 3.41112 R14 2.92347 0.00016 0.00000 0.00014 0.00015 2.92362 R15 2.07883 0.00090 0.00000 0.00122 0.00122 2.08005 R16 2.89677 -0.00209 0.00000 -0.00301 -0.00301 2.89376 R17 2.07387 -0.00119 0.00000 -0.00160 -0.00160 2.07227 R18 2.08019 -0.00012 0.00000 -0.00016 -0.00016 2.08003 R19 2.07448 -0.00112 0.00000 -0.00151 -0.00151 2.07297 R20 2.06576 0.00168 0.00000 0.00224 0.00224 2.06801 R21 2.07133 -0.00133 0.00000 -0.00179 -0.00179 2.06954 A1 1.93543 0.01560 0.00000 0.02336 0.02322 1.95865 A2 1.90790 -0.00679 0.00000 -0.01158 -0.01155 1.89635 A3 1.92744 -0.00262 0.00000 -0.00212 -0.00207 1.92537 A4 1.90984 -0.00616 0.00000 -0.01021 -0.01019 1.89965 A5 1.92139 -0.00334 0.00000 -0.00364 -0.00358 1.91782 A6 1.86024 0.00260 0.00000 0.00305 0.00298 1.86322 A7 1.93724 -0.00258 0.00000 -0.00538 -0.00589 1.93135 A8 1.91002 0.00532 0.00000 0.01018 0.01048 1.92050 A9 1.93376 -0.00307 0.00000 -0.00558 -0.00558 1.92818 A10 1.91163 -0.00001 0.00000 0.00077 0.00083 1.91246 A11 1.91063 0.00126 0.00000 0.00172 0.00194 1.91258 A12 1.85886 -0.00079 0.00000 -0.00145 -0.00152 1.85734 A13 1.93674 -0.00100 0.00000 -0.00447 -0.00455 1.93219 A14 1.91484 -0.00598 0.00000 -0.00997 -0.01004 1.90480 A15 1.93435 0.00565 0.00000 0.01056 0.01060 1.94495 A16 1.89674 0.01098 0.00000 0.02186 0.02207 1.91881 A17 1.91273 -0.00927 0.00000 -0.01689 -0.01697 1.89577 A18 1.86677 -0.00023 0.00000 -0.00067 -0.00058 1.86619 A19 1.97420 -0.02934 0.00000 -0.04918 -0.04976 1.92444 A20 1.92407 0.02080 0.00000 0.04240 0.04270 1.96677 A21 1.89282 -0.00442 0.00000 -0.01654 -0.01890 1.87392 A22 1.91324 0.02937 0.00000 0.05782 0.05811 1.97135 A23 1.93775 -0.00945 0.00000 -0.02562 -0.02756 1.91018 A24 1.81515 -0.00488 0.00000 -0.00523 -0.00438 1.81077 A25 1.89751 -0.00016 0.00000 -0.00202 -0.00208 1.89544 A26 1.87087 0.00669 0.00000 0.01325 0.01333 1.88420 A27 1.97698 -0.00705 0.00000 -0.01154 -0.01158 1.96540 A28 1.88584 -0.00278 0.00000 -0.00479 -0.00477 1.88107 A29 1.93204 0.00581 0.00000 0.01075 0.01080 1.94284 A30 1.89760 -0.00238 0.00000 -0.00543 -0.00541 1.89219 A31 1.97475 -0.00325 0.00000 -0.00681 -0.00727 1.96748 A32 1.92748 -0.00285 0.00000 -0.00533 -0.00528 1.92219 A33 1.90816 0.00513 0.00000 0.01002 0.01026 1.91842 A34 1.89596 0.00237 0.00000 0.00418 0.00437 1.90033 A35 1.89940 -0.00037 0.00000 -0.00012 -0.00005 1.89935 A36 1.85400 -0.00089 0.00000 -0.00162 -0.00168 1.85232 A37 1.93596 0.00401 0.00000 0.00724 0.00725 1.94321 A38 1.94833 -0.00295 0.00000 -0.00525 -0.00526 1.94307 A39 1.92612 -0.00229 0.00000 -0.00416 -0.00417 1.92195 A40 1.88460 -0.00004 0.00000 0.00011 0.00012 1.88472 A41 1.87867 -0.00078 0.00000 -0.00137 -0.00136 1.87731 A42 1.88789 0.00212 0.00000 0.00357 0.00356 1.89145 D1 -0.95901 0.00210 0.00000 0.00478 0.00503 -0.95399 D2 1.15291 0.00393 0.00000 0.00900 0.00917 1.16208 D3 -3.08567 0.00438 0.00000 0.01011 0.01035 -3.07532 D4 1.14813 -0.00009 0.00000 -0.00066 -0.00064 1.14749 D5 -3.02313 0.00175 0.00000 0.00357 0.00350 -3.01963 D6 -0.97853 0.00220 0.00000 0.00468 0.00468 -0.97385 D7 -3.09376 -0.00250 0.00000 -0.00509 -0.00503 -3.09880 D8 -0.98184 -0.00066 0.00000 -0.00087 -0.00089 -0.98273 D9 1.06276 -0.00021 0.00000 0.00025 0.00029 1.06305 D10 0.97184 -0.00343 0.00000 -0.00795 -0.00818 0.96366 D11 3.10128 -0.00476 0.00000 -0.01127 -0.01146 3.08982 D12 -1.14801 -0.00444 0.00000 -0.01039 -0.01053 -1.15853 D13 -1.13416 -0.00088 0.00000 -0.00173 -0.00175 -1.13590 D14 0.99529 -0.00221 0.00000 -0.00504 -0.00503 0.99026 D15 3.02918 -0.00190 0.00000 -0.00417 -0.00410 3.02509 D16 3.11010 0.00152 0.00000 0.00269 0.00263 3.11273 D17 -1.04364 0.00019 0.00000 -0.00063 -0.00066 -1.04430 D18 0.99026 0.00051 0.00000 0.00025 0.00028 0.99053 D19 0.96495 0.01274 0.00000 0.02625 0.02653 0.99147 D20 -1.13124 0.00359 0.00000 0.00835 0.00850 -1.12275 D21 3.09433 0.00415 0.00000 0.00895 0.00908 3.10341 D22 -1.14603 0.00777 0.00000 0.01648 0.01669 -1.12934 D23 3.04097 -0.00138 0.00000 -0.00142 -0.00135 3.03962 D24 0.98336 -0.00082 0.00000 -0.00082 -0.00076 0.98259 D25 3.10505 0.00800 0.00000 0.01680 0.01693 3.12198 D26 1.00887 -0.00115 0.00000 -0.00110 -0.00110 1.00776 D27 -1.04875 -0.00058 0.00000 -0.00050 -0.00052 -1.04927 D28 -0.98349 -0.02045 0.00000 -0.04560 -0.04501 -1.02851 D29 1.16549 0.01235 0.00000 0.02621 0.02637 1.19186 D30 -3.14099 0.01500 0.00000 0.03311 0.03271 -3.10828 D31 1.12343 -0.02138 0.00000 -0.04658 -0.04603 1.07741 D32 -3.01076 0.01142 0.00000 0.02523 0.02535 -2.98541 D33 -1.03406 0.01408 0.00000 0.03213 0.03170 -1.00237 D34 -3.12544 -0.02058 0.00000 -0.04438 -0.04389 3.11386 D35 -0.97645 0.01222 0.00000 0.02743 0.02749 -0.94896 D36 1.00025 0.01488 0.00000 0.03433 0.03383 1.03408 D37 0.95402 0.01933 0.00000 0.04328 0.04270 0.99672 D38 -1.08054 0.01911 0.00000 0.04288 0.04225 -1.03828 D39 3.10955 0.02183 0.00000 0.04767 0.04710 -3.12653 D40 -1.20094 -0.00881 0.00000 -0.02008 -0.02016 -1.22111 D41 3.04768 -0.00903 0.00000 -0.02048 -0.02060 3.02708 D42 0.95458 -0.00631 0.00000 -0.01569 -0.01575 0.93883 D43 3.08660 -0.01469 0.00000 -0.03297 -0.03231 3.05429 D44 1.05204 -0.01491 0.00000 -0.03338 -0.03275 1.01929 D45 -1.04106 -0.01219 0.00000 -0.02859 -0.02790 -1.06896 D46 -0.94896 -0.00990 0.00000 -0.02030 -0.02046 -0.96942 D47 -3.09595 -0.00577 0.00000 -0.01188 -0.01194 -3.10789 D48 1.17581 -0.00579 0.00000 -0.01214 -0.01227 1.16355 D49 1.07598 -0.00358 0.00000 -0.00829 -0.00839 1.06759 D50 -1.07101 0.00056 0.00000 0.00013 0.00013 -1.07088 D51 -3.08244 0.00053 0.00000 -0.00013 -0.00019 -3.08263 D52 -3.13112 -0.00481 0.00000 -0.01157 -0.01165 3.14042 D53 1.00508 -0.00067 0.00000 -0.00315 -0.00313 1.00195 D54 -1.00635 -0.00069 0.00000 -0.00341 -0.00346 -1.00980 D55 -1.04221 0.00055 0.00000 0.00159 0.00167 -1.04054 D56 1.06041 0.00126 0.00000 0.00313 0.00321 1.06362 D57 -3.12269 0.00045 0.00000 0.00135 0.00144 -3.12125 D58 1.09423 -0.00038 0.00000 -0.00131 -0.00136 1.09287 D59 -3.08633 0.00032 0.00000 0.00023 0.00018 -3.08616 D60 -0.98625 -0.00049 0.00000 -0.00155 -0.00159 -0.98784 D61 -3.11999 -0.00180 0.00000 -0.00414 -0.00417 -3.12416 D62 -1.01737 -0.00110 0.00000 -0.00259 -0.00263 -1.02000 D63 1.08271 -0.00191 0.00000 -0.00437 -0.00440 1.07832 Item Value Threshold Converged? Maximum Force 2.027332 0.000450 NO RMS Force 0.180918 0.000300 NO Maximum Displacement 0.245273 0.001800 NO RMS Displacement 0.036356 0.001200 NO Predicted change in Energy=-2.181595D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002169 0.006972 0.003964 2 6 0 -0.002921 -0.017920 1.538218 3 6 0 1.434175 -0.017041 2.085602 4 6 0 2.227259 1.220753 1.554204 5 6 0 2.270066 1.206292 -0.021801 6 6 0 0.817851 1.180432 -0.554689 7 1 0 0.842556 1.135340 -1.650083 8 1 0 0.328611 2.132645 -0.298789 9 1 0 2.761240 0.273844 -0.339392 10 6 0 3.054350 2.387465 -0.600280 11 1 0 2.614279 3.345524 -0.297288 12 1 0 4.096835 2.374206 -0.267665 13 1 0 3.040690 2.348938 -1.694670 14 17 0 1.823488 2.251951 1.999367 15 1 0 3.907906 1.102544 2.202113 16 1 0 1.937492 -0.944967 1.778293 17 1 0 1.445433 0.004207 3.180076 18 1 0 -0.546098 0.855733 1.927502 19 1 0 -0.535444 -0.902753 1.905597 20 1 0 0.437681 -0.934084 -0.361554 21 1 0 -1.024807 0.050249 -0.379721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534465 0.000000 3 C 2.526744 1.537814 0.000000 4 C 2.971117 2.551131 1.563170 0.000000 5 C 2.565617 3.016426 2.576122 1.576652 0.000000 6 C 1.534418 2.547543 2.963939 2.536826 1.547115 7 H 2.171482 3.494296 3.953902 3.491726 2.166592 8 H 2.171799 2.847708 3.395401 2.805351 2.168894 9 H 2.793132 3.354271 2.779625 2.183456 1.100716 10 C 3.917610 4.439139 3.952288 2.585942 1.531310 11 H 4.249683 4.640213 4.286917 2.844724 2.184190 12 H 4.737497 5.078532 4.283187 2.853941 2.182100 13 H 4.195566 5.031615 4.740169 3.534070 2.167485 14 Cl 3.512658 2.949702 2.303764 1.193554 2.319041 15 H 4.613775 4.121985 2.717792 1.805086 2.763888 16 H 2.792831 2.163851 1.099460 2.196480 2.824688 17 H 3.488654 2.189501 1.094738 2.175936 3.518102 18 H 2.172784 1.099933 2.169841 2.822074 3.442884 19 H 2.175508 1.096119 2.167092 3.502183 4.004225 20 H 1.099482 2.154674 2.796881 3.393530 2.838006 21 H 1.097164 2.174256 3.482663 3.960566 3.510090 6 7 8 9 10 6 C 0.000000 7 H 1.096600 0.000000 8 H 1.100704 1.756346 0.000000 9 H 2.155230 2.478192 3.061776 0.000000 10 C 2.541837 2.749898 2.754176 2.149737 0.000000 11 H 2.825072 3.139103 2.587539 3.075481 1.096970 12 H 3.501316 3.746492 3.776087 2.490076 1.094342 13 H 2.757893 2.511295 3.057881 2.494170 1.095153 14 Cl 2.946635 3.940499 2.744160 3.203448 2.879504 15 H 4.141795 4.923095 4.486310 2.908752 3.198904 16 H 3.348690 4.156961 4.046538 2.578499 4.243829 17 H 3.965581 4.997335 4.228480 3.767056 4.749697 18 H 2.850799 3.847811 2.711456 4.051652 4.658230 19 H 3.496295 4.323837 3.849617 4.158424 5.476457 20 H 2.157084 2.471183 3.069310 2.618875 4.235167 21 H 2.168714 2.505651 2.484887 3.792859 4.706458 11 12 13 14 15 11 H 0.000000 12 H 1.772656 0.000000 13 H 1.768526 1.775506 0.000000 14 Cl 2.663808 3.212863 3.890616 0.000000 15 H 3.598811 2.784354 4.182162 2.388941 0.000000 16 H 4.813979 4.457087 4.912059 3.206580 2.873057 17 H 4.962122 4.953156 5.639659 2.566974 2.868192 18 H 4.597470 5.355497 5.311764 2.751278 4.469281 19 H 5.728989 6.076146 6.026952 3.940243 4.883902 20 H 4.801745 4.933864 4.396713 4.200622 4.771028 21 H 4.910049 5.625350 4.851941 4.315129 5.666114 16 17 18 19 20 16 H 0.000000 17 H 1.762966 0.000000 18 H 3.071319 2.502046 0.000000 19 H 2.476570 2.524034 1.758654 0.000000 20 H 2.613140 3.799881 3.067742 2.467373 0.000000 21 H 3.797722 4.333170 2.490230 2.523958 1.762984 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663540 1.288162 -0.122457 2 6 0 2.024772 -0.202703 -0.160060 3 6 0 1.117688 -1.004791 0.787951 4 6 0 -0.387706 -0.790168 0.425694 5 6 0 -0.759140 0.739253 0.519187 6 6 0 0.178530 1.533169 -0.421046 7 1 0 -0.052813 2.601514 -0.333577 8 1 0 -0.045215 1.256107 -1.462547 9 1 0 -0.563586 1.073591 1.549504 10 6 0 -2.231202 1.008481 0.194445 11 1 0 -2.483528 0.675612 -0.819888 12 1 0 -2.894339 0.491189 0.894618 13 1 0 -2.439222 2.082198 0.251204 14 17 0 -0.682836 -1.277503 -0.623101 15 1 0 -1.367819 -1.720826 1.622184 16 1 0 1.303845 -0.683308 1.822749 17 1 0 1.338888 -2.075978 0.742337 18 1 0 1.921304 -0.589817 -1.184409 19 1 0 3.073501 -0.350388 0.122489 20 1 0 1.893965 1.680680 0.878389 21 1 0 2.284345 1.848561 -0.832614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258845 1.8285467 1.2504159 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.7278054255 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 2.99D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999526 0.021878 -0.006446 0.020686 Ang= 3.53 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.292588505 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0021 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 -0.000944406 -0.001248470 -0.000737957 2 6 0.001506863 0.003251274 -0.000794024 3 6 0.018756633 -0.033469220 -0.008565749 4 6 0.404642035 -0.995097879 -0.419949532 5 6 0.019448168 -0.026789032 -0.015208312 6 6 0.000398876 0.000874161 0.002875134 7 1 0.000753555 0.000219115 0.000141124 8 1 -0.000908488 -0.000443716 -0.000717143 9 1 -0.000359704 0.001314335 0.000028099 10 6 -0.000686864 -0.000591628 0.001439053 11 1 0.000546213 0.000341334 -0.001296566 12 1 0.000558521 -0.000809887 0.001135701 13 1 -0.000163622 -0.000129500 0.000140003 14 17 -0.404945841 1.066106104 0.467045476 15 1 -0.037125150 -0.014851370 -0.026433283 16 1 -0.001005090 0.000021726 0.000826164 17 1 0.000254067 0.002350383 0.000400789 18 1 -0.000922109 -0.000534351 -0.000498810 19 1 0.000691605 0.000079548 0.000679124 20 1 -0.000397734 -0.000231039 -0.000411033 21 1 -0.000097528 -0.000361888 -0.000098259 ------------------------------------------------------------------- Cartesian Forces: Max 1.066106104 RMS 0.212850078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.232273000 RMS 0.109957105 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-01 DEPred=-2.18D-01 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7587D-01 Trust test= 1.45D+00 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00472 0.00510 0.00609 0.01865 Eigenvalues --- 0.01950 0.03548 0.03735 0.04021 0.04381 Eigenvalues --- 0.04542 0.04738 0.04812 0.04841 0.05440 Eigenvalues --- 0.05529 0.05579 0.05584 0.05604 0.06409 Eigenvalues --- 0.06429 0.07988 0.07992 0.08087 0.08249 Eigenvalues --- 0.08323 0.08481 0.10000 0.12068 0.12980 Eigenvalues --- 0.15245 0.16000 0.16000 0.16004 0.17227 Eigenvalues --- 0.17364 0.21132 0.26856 0.27573 0.28285 Eigenvalues --- 0.28422 0.29092 0.29157 0.30089 0.33595 Eigenvalues --- 0.33676 0.33704 0.33724 0.33925 0.33931 Eigenvalues --- 0.33967 0.33994 0.34028 0.34118 0.34211 Eigenvalues --- 0.34451 4.14944 RFO step: Lambda=-1.76435085D-01 EMin= 3.30698864D-03 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.10902686 RMS(Int)= 0.04337740 Iteration 2 RMS(Cart)= 0.02850872 RMS(Int)= 0.02431665 Iteration 3 RMS(Cart)= 0.01711588 RMS(Int)= 0.01014700 Iteration 4 RMS(Cart)= 0.00461522 RMS(Int)= 0.00894411 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00894411 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00894411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89972 -0.00034 0.00269 0.00190 0.00241 2.90213 R2 2.89963 -0.00027 0.00173 0.00377 0.00289 2.90252 R3 2.07772 0.00018 -0.00053 0.00102 0.00049 2.07821 R4 2.07334 0.00011 -0.00012 0.00055 0.00042 2.07376 R5 2.90605 0.00015 0.00074 0.00083 0.00137 2.90742 R6 2.07857 -0.00014 0.00048 -0.00086 -0.00038 2.07820 R7 2.07137 -0.00017 -0.00293 0.00053 -0.00240 2.06896 R8 2.95396 0.01192 0.12652 0.00114 0.13018 3.08414 R9 2.07768 -0.00071 0.00608 -0.00584 0.00024 2.07792 R10 2.06875 0.00045 -0.00203 0.00289 0.00086 2.06961 R11 2.97944 0.01379 0.15138 0.00311 0.15634 3.13578 R12 2.25549 1.23227 0.37082 -0.04114 0.32968 2.58517 R13 3.41112 -0.04308 -0.14459 -0.42958 -0.57417 2.83694 R14 2.92362 -0.00038 0.00030 -0.00230 -0.00168 2.92194 R15 2.08005 -0.00128 0.00244 -0.00679 -0.00435 2.07570 R16 2.89376 -0.00132 -0.00602 -0.00406 -0.01009 2.88367 R17 2.07227 -0.00013 -0.00320 0.00082 -0.00238 2.06990 R18 2.08003 -0.00015 -0.00032 -0.00052 -0.00084 2.07919 R19 2.07297 -0.00028 -0.00302 0.00009 -0.00293 2.07004 R20 2.06801 0.00089 0.00449 0.00189 0.00638 2.07439 R21 2.06954 -0.00013 -0.00359 0.00101 -0.00258 2.06696 A1 1.95865 0.00511 0.04644 0.00895 0.05037 2.00902 A2 1.89635 -0.00273 -0.02310 -0.01496 -0.03670 1.85964 A3 1.92537 -0.00025 -0.00414 0.01210 0.00887 1.93425 A4 1.89965 -0.00247 -0.02038 -0.01304 -0.03240 1.86726 A5 1.91782 -0.00051 -0.00716 0.01047 0.00444 1.92226 A6 1.86322 0.00055 0.00596 -0.00495 0.00021 1.86342 A7 1.93135 -0.00211 -0.01177 -0.01386 -0.03280 1.89855 A8 1.92050 0.00295 0.02096 0.01890 0.04341 1.96391 A9 1.92818 -0.00160 -0.01117 -0.01059 -0.02120 1.90698 A10 1.91246 0.00053 0.00165 0.00856 0.01144 1.92390 A11 1.91258 0.00083 0.00389 -0.00027 0.00606 1.91864 A12 1.85734 -0.00051 -0.00303 -0.00207 -0.00598 1.85136 A13 1.93219 -0.00146 -0.00910 -0.02817 -0.03874 1.89345 A14 1.90480 -0.00171 -0.02008 -0.00043 -0.02042 1.88438 A15 1.94495 0.00268 0.02121 0.01651 0.03700 1.98195 A16 1.91881 0.00475 0.04414 0.03508 0.08135 2.00016 A17 1.89577 -0.00425 -0.03393 -0.02327 -0.05735 1.83841 A18 1.86619 0.00015 -0.00116 0.00210 0.00201 1.86819 A19 1.92444 -0.01175 -0.09951 -0.06077 -0.17615 1.74829 A20 1.96677 0.01129 0.08540 0.10314 0.17871 2.14549 A21 1.87392 -0.00718 -0.03779 -0.10516 -0.19523 1.67869 A22 1.97135 0.01326 0.11622 0.11077 0.22004 2.19139 A23 1.91018 -0.01061 -0.05513 -0.12915 -0.22759 1.68260 A24 1.81077 0.00415 -0.00876 0.06774 0.08940 1.90017 A25 1.89544 -0.00057 -0.00415 -0.01750 -0.02212 1.87331 A26 1.88420 0.00286 0.02666 0.02016 0.04734 1.93154 A27 1.96540 -0.00365 -0.02315 -0.01245 -0.03544 1.92996 A28 1.88107 -0.00086 -0.00954 -0.00179 -0.01088 1.87019 A29 1.94284 0.00329 0.02161 0.02213 0.04402 1.98686 A30 1.89219 -0.00097 -0.01083 -0.00995 -0.02062 1.87157 A31 1.96748 -0.00244 -0.01453 -0.01764 -0.03855 1.92893 A32 1.92219 -0.00151 -0.01057 -0.01074 -0.02022 1.90197 A33 1.91842 0.00288 0.02051 0.01965 0.04297 1.96139 A34 1.90033 0.00144 0.00874 0.00534 0.01593 1.91626 A35 1.89935 0.00028 -0.00009 0.00639 0.00784 1.90720 A36 1.85232 -0.00052 -0.00337 -0.00197 -0.00616 1.84615 A37 1.94321 0.00216 0.01450 0.01214 0.02676 1.96996 A38 1.94307 -0.00193 -0.01052 -0.01090 -0.02143 1.92163 A39 1.92195 -0.00037 -0.00833 -0.00118 -0.00959 1.91236 A40 1.88472 0.00007 0.00024 0.00145 0.00184 1.88656 A41 1.87731 -0.00079 -0.00272 -0.00434 -0.00700 1.87031 A42 1.89145 0.00087 0.00712 0.00290 0.00981 1.90126 D1 -0.95399 0.00142 0.01006 0.01747 0.03076 -0.92323 D2 1.16208 0.00266 0.01834 0.03163 0.05168 1.21376 D3 -3.07532 0.00287 0.02070 0.03420 0.05746 -3.01786 D4 1.14749 -0.00027 -0.00128 -0.00324 -0.00404 1.14346 D5 -3.01963 0.00097 0.00701 0.01092 0.01689 -3.00274 D6 -0.97385 0.00118 0.00937 0.01349 0.02267 -0.95118 D7 -3.09880 -0.00135 -0.01007 -0.01113 -0.02011 -3.11890 D8 -0.98273 -0.00011 -0.00178 0.00303 0.00082 -0.98191 D9 1.06305 0.00010 0.00057 0.00560 0.00660 1.06965 D10 0.96366 -0.00219 -0.01636 -0.02625 -0.04531 0.91835 D11 3.08982 -0.00312 -0.02293 -0.03932 -0.06427 3.02555 D12 -1.15853 -0.00294 -0.02105 -0.03642 -0.05873 -1.21727 D13 -1.13590 -0.00035 -0.00349 -0.00441 -0.00817 -1.14407 D14 0.99026 -0.00128 -0.01006 -0.01749 -0.02713 0.96313 D15 3.02509 -0.00110 -0.00819 -0.01459 -0.02159 3.00350 D16 3.11273 0.00069 0.00525 0.00315 0.00747 3.12020 D17 -1.04430 -0.00024 -0.00132 -0.00992 -0.01149 -1.05579 D18 0.99053 -0.00006 0.00056 -0.00702 -0.00595 0.98458 D19 0.99147 0.00692 0.05305 0.06288 0.11846 1.10993 D20 -1.12275 0.00307 0.01699 0.03742 0.05554 -1.06721 D21 3.10341 0.00235 0.01815 0.02520 0.04402 -3.13576 D22 -1.12934 0.00425 0.03337 0.04260 0.07828 -1.05106 D23 3.03962 0.00040 -0.00269 0.01713 0.01536 3.05498 D24 0.98259 -0.00033 -0.00153 0.00492 0.00384 0.98644 D25 3.12198 0.00408 0.03386 0.04033 0.07534 -3.08587 D26 1.00776 0.00023 -0.00221 0.01487 0.01242 1.02018 D27 -1.04927 -0.00050 -0.00104 0.00265 0.00090 -1.04837 D28 -1.02851 -0.01237 -0.09003 -0.13014 -0.20386 -1.23236 D29 1.19186 0.00469 0.05273 0.04946 0.10806 1.29992 D30 -3.10828 0.01134 0.06542 0.12272 0.17128 -2.93700 D31 1.07741 -0.01235 -0.09205 -0.12591 -0.20286 0.87455 D32 -2.98541 0.00471 0.05071 0.05369 0.10905 -2.87636 D33 -1.00237 0.01136 0.06340 0.12695 0.17228 -0.83009 D34 3.11386 -0.01196 -0.08779 -0.11716 -0.19083 2.92303 D35 -0.94896 0.00511 0.05497 0.06245 0.12109 -0.82787 D36 1.03408 0.01176 0.06767 0.13570 0.18431 1.21839 D37 0.99672 0.01193 0.08539 0.12637 0.19624 1.19296 D38 -1.03828 0.01172 0.08451 0.12692 0.19595 -0.84233 D39 -3.12653 0.01324 0.09421 0.13351 0.21291 -2.91362 D40 -1.22111 -0.00403 -0.04032 -0.04917 -0.09589 -1.31699 D41 3.02708 -0.00425 -0.04121 -0.04862 -0.09617 2.93091 D42 0.93883 -0.00273 -0.03151 -0.04203 -0.07921 0.85961 D43 3.05429 -0.01024 -0.06462 -0.11622 -0.15993 2.89436 D44 1.01929 -0.01046 -0.06551 -0.11567 -0.16022 0.85907 D45 -1.06896 -0.00893 -0.05581 -0.10908 -0.14326 -1.21222 D46 -0.96942 -0.00561 -0.04092 -0.05121 -0.09338 -1.06280 D47 -3.10789 -0.00306 -0.02388 -0.02946 -0.05356 3.12173 D48 1.16355 -0.00337 -0.02454 -0.03344 -0.05929 1.10426 D49 1.06759 -0.00300 -0.01677 -0.03764 -0.05516 1.01243 D50 -1.07088 -0.00045 0.00026 -0.01588 -0.01534 -1.08622 D51 -3.08263 -0.00076 -0.00039 -0.01986 -0.02107 -3.10370 D52 3.14042 -0.00280 -0.02330 -0.03805 -0.06181 3.07861 D53 1.00195 -0.00026 -0.00626 -0.01630 -0.02200 0.97995 D54 -1.00980 -0.00056 -0.00692 -0.02028 -0.02772 -1.03752 D55 -1.04054 0.00030 0.00334 0.00518 0.00946 -1.03108 D56 1.06362 0.00055 0.00642 0.00787 0.01510 1.07871 D57 -3.12125 0.00014 0.00289 0.00363 0.00750 -3.11375 D58 1.09287 -0.00066 -0.00272 -0.01029 -0.01354 1.07933 D59 -3.08616 -0.00040 0.00035 -0.00760 -0.00790 -3.09406 D60 -0.98784 -0.00081 -0.00318 -0.01184 -0.01550 -1.00334 D61 -3.12416 -0.00038 -0.00833 -0.00564 -0.01431 -3.13847 D62 -1.02000 -0.00012 -0.00526 -0.00296 -0.00867 -1.02868 D63 1.07832 -0.00053 -0.00879 -0.00720 -0.01628 1.06204 Item Value Threshold Converged? Maximum Force 1.232273 0.000450 NO RMS Force 0.109957 0.000300 NO Maximum Displacement 0.692755 0.001800 NO RMS Displacement 0.136978 0.001200 NO Predicted change in Energy=-1.890566D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006532 0.029826 0.022494 2 6 0 0.014097 -0.059950 1.555590 3 6 0 1.471742 -0.024377 2.046621 4 6 0 2.119084 1.418116 1.641936 5 6 0 2.233048 1.236828 -0.003572 6 6 0 0.792603 1.211353 -0.565068 7 1 0 0.821283 1.112953 -1.655605 8 1 0 0.307506 2.178342 -0.364610 9 1 0 2.696369 0.273520 -0.256334 10 6 0 3.109912 2.331706 -0.604355 11 1 0 2.730595 3.339411 -0.402879 12 1 0 4.128272 2.263678 -0.200249 13 1 0 3.150637 2.213472 -1.690971 14 17 0 1.812084 2.580401 2.294856 15 1 0 3.541316 1.049197 1.949984 16 1 0 1.993459 -0.895052 1.623733 17 1 0 1.568520 -0.089978 3.135555 18 1 0 -0.566011 0.746298 2.027664 19 1 0 -0.461152 -0.996520 1.864890 20 1 0 0.483762 -0.889306 -0.347481 21 1 0 -1.020843 0.030414 -0.363198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535741 0.000000 3 C 2.499374 1.538540 0.000000 4 C 3.002134 2.573539 1.632056 0.000000 5 C 2.532766 3.006054 2.524582 1.659382 0.000000 6 C 1.535949 2.592194 2.968026 2.583248 1.546224 7 H 2.157081 3.512695 3.927226 3.556851 2.176612 8 H 2.203759 2.963647 3.467197 2.808199 2.173593 9 H 2.715208 3.254052 2.625273 2.290586 1.098416 10 C 3.914403 4.468718 3.906713 2.619582 1.525971 11 H 4.307529 4.771856 4.347394 2.871688 2.197239 12 H 4.693447 5.040699 4.164226 2.854025 2.164481 13 H 4.194003 5.054353 4.668646 3.578402 2.154790 14 Cl 3.863816 3.278829 2.638621 1.368013 2.695398 15 H 4.153195 3.718471 2.333460 1.501246 2.358633 16 H 2.714267 2.149398 1.099589 2.316648 2.692663 17 H 3.485011 2.216623 1.095192 2.192798 3.472193 18 H 2.204959 1.099735 2.178701 2.794612 3.493031 19 H 2.160217 1.094848 2.171213 3.540874 3.967077 20 H 1.099743 2.128402 2.730555 3.457781 2.774657 21 H 1.097387 2.181974 3.467450 3.975602 3.488921 6 7 8 9 10 6 C 0.000000 7 H 1.095343 0.000000 8 H 1.100259 1.750911 0.000000 9 H 2.144568 2.485670 3.057243 0.000000 10 C 2.574229 2.797911 2.816820 2.127972 0.000000 11 H 2.882837 3.189344 2.687174 3.069583 1.095420 12 H 3.516698 3.791887 3.825251 2.452390 1.097719 13 H 2.798611 2.576486 3.137493 2.455190 1.093788 14 Cl 3.330586 4.329115 3.081910 3.551370 3.186162 15 H 3.729236 4.516959 4.133986 2.486654 2.890603 16 H 3.266473 4.019968 4.030098 2.322562 4.077108 17 H 3.998764 4.996060 4.357359 3.592921 4.714591 18 H 2.963843 3.952910 2.921773 4.010398 4.790976 19 H 3.514441 4.299814 3.954902 4.010303 5.470535 20 H 2.134361 2.415399 3.072755 2.501221 4.163840 21 H 2.173465 2.497125 2.525491 3.726685 4.734684 11 12 13 14 15 11 H 0.000000 12 H 1.775320 0.000000 13 H 1.761635 1.783407 0.000000 14 Cl 2.949158 3.419150 4.220566 0.000000 15 H 3.382058 2.538303 3.842489 2.335330 0.000000 16 H 4.751968 4.226335 4.689269 3.544301 2.506472 17 H 5.062770 4.818673 5.577125 2.810164 2.568116 18 H 4.847616 5.413163 5.458417 3.015072 4.119213 19 H 5.842116 5.996374 5.999434 4.259910 4.495770 20 H 4.788881 4.821352 4.306323 4.559085 4.287747 21 H 5.002431 5.614926 4.891826 4.646844 5.215555 16 17 18 19 20 16 H 0.000000 17 H 1.764744 0.000000 18 H 3.067259 2.546174 0.000000 19 H 2.468515 2.560464 1.753541 0.000000 20 H 2.482922 3.734590 3.068964 2.408099 0.000000 21 H 3.726982 4.354373 2.536845 2.516391 1.763510 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970403 0.819301 -0.319997 2 6 0 1.960338 -0.702264 -0.112059 3 6 0 0.911633 -1.048854 0.959015 4 6 0 -0.561195 -0.626264 0.397053 5 6 0 -0.432658 1.027197 0.452647 6 6 0 0.600132 1.445263 -0.619442 7 1 0 0.701688 2.535823 -0.631303 8 1 0 0.222045 1.169181 -1.615133 9 1 0 -0.039908 1.353061 1.425312 10 6 0 -1.801749 1.677822 0.276961 11 1 0 -2.282038 1.409874 -0.670388 12 1 0 -2.469783 1.377747 1.094685 13 1 0 -1.694242 2.766260 0.287771 14 17 0 -1.223942 -1.340840 -0.562952 15 1 0 -1.283641 -0.782129 1.703774 16 1 0 1.204839 -0.550825 1.894480 17 1 0 0.843080 -2.120580 1.173840 18 1 0 1.751725 -1.253005 -1.040811 19 1 0 2.952191 -1.028331 0.217484 20 1 0 2.326899 1.261792 0.621569 21 1 0 2.692734 1.102206 -1.096180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0531331 1.6818816 1.1340789 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.7577899728 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.989039 0.057072 -0.023197 0.134188 Ang= 16.98 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.590235601 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0046 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 -0.004783863 -0.001569120 -0.002637420 2 6 0.004461781 0.000968511 0.003027990 3 6 -0.008384966 0.029029105 0.010704735 4 6 0.201469133 -0.476296223 -0.235069922 5 6 -0.012138552 0.027201995 0.017333388 6 6 0.005823693 0.002117004 0.004047303 7 1 0.000438094 0.000144631 -0.002316197 8 1 -0.002067567 -0.001401657 0.001790959 9 1 0.000171422 0.000525596 0.011742557 10 6 -0.001262140 -0.001141326 -0.001564216 11 1 -0.001186460 0.000622002 0.001169489 12 1 -0.000611133 0.000671323 -0.001362349 13 1 0.002405524 0.001080350 -0.002411207 14 17 -0.123635694 0.398838575 0.213814124 15 1 -0.058069779 0.013609619 -0.015154887 16 1 0.006681522 0.010784681 -0.001777378 17 1 -0.005598267 -0.003289486 0.002383220 18 1 0.000049181 0.001041513 -0.002701992 19 1 -0.001475319 -0.001456902 0.000667278 20 1 -0.001992472 -0.001112035 -0.001934660 21 1 -0.000294137 -0.000368156 0.000249185 ------------------------------------------------------------------- Cartesian Forces: Max 0.476296223 RMS 0.093376788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.468653150 RMS 0.042507245 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-01 DEPred=-1.89D-01 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3782D+00 Trust test= 1.57D+00 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.976 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.14312. Iteration 1 RMS(Cart)= 0.12676267 RMS(Int)= 0.05686994 Iteration 2 RMS(Cart)= 0.03460292 RMS(Int)= 0.03781182 Iteration 3 RMS(Cart)= 0.01691086 RMS(Int)= 0.02385695 Iteration 4 RMS(Cart)= 0.01455725 RMS(Int)= 0.01836187 Iteration 5 RMS(Cart)= 0.00003571 RMS(Int)= 0.01836183 Iteration 6 RMS(Cart)= 0.00000255 RMS(Int)= 0.01836183 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01836183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90213 0.00362 0.00276 0.00000 0.00111 2.90324 R2 2.90252 0.00410 0.00331 0.00000 0.00169 2.90421 R3 2.07821 0.00072 0.00056 0.00000 0.00056 2.07878 R4 2.07376 0.00019 0.00048 0.00000 0.00048 2.07424 R5 2.90742 0.00034 0.00157 0.00000 0.00165 2.90907 R6 2.07820 -0.00042 -0.00043 0.00000 -0.00043 2.07777 R7 2.06896 0.00208 -0.00275 0.00000 -0.00275 2.06622 R8 3.08414 -0.02757 0.14881 0.00000 0.15009 3.23423 R9 2.07792 -0.00469 0.00028 0.00000 0.00028 2.07820 R10 2.06961 0.00207 0.00098 0.00000 0.00098 2.07059 R11 3.13578 -0.03137 0.17871 0.00000 0.18007 3.31585 R12 2.58517 0.46865 0.37687 0.00000 0.37687 2.96204 R13 2.83694 -0.06147 -0.65635 0.00000 -0.65635 2.18059 R14 2.92194 -0.00066 -0.00193 0.00000 -0.00173 2.92021 R15 2.07570 -0.00309 -0.00497 0.00000 -0.00497 2.07074 R16 2.88367 0.00215 -0.01153 0.00000 -0.01153 2.87214 R17 2.06990 0.00230 -0.00272 0.00000 -0.00272 2.06718 R18 2.07919 0.00001 -0.00096 0.00000 -0.00096 2.07823 R19 2.07004 0.00120 -0.00335 0.00000 -0.00335 2.06669 R20 2.07439 -0.00111 0.00730 0.00000 0.00730 2.08168 R21 2.06696 0.00237 -0.00295 0.00000 -0.00295 2.06401 A1 2.00902 -0.00937 0.05758 0.00000 0.04138 2.05040 A2 1.85964 0.00398 -0.04196 0.00000 -0.03654 1.82310 A3 1.93425 0.00201 0.01014 0.00000 0.01267 1.94691 A4 1.86726 0.00314 -0.03703 0.00000 -0.03239 1.83487 A5 1.92226 0.00296 0.00508 0.00000 0.00814 1.93040 A6 1.86342 -0.00223 0.00024 0.00000 -0.00186 1.86157 A7 1.89855 0.00347 -0.03749 0.00000 -0.04741 1.85115 A8 1.96391 -0.00440 0.04962 0.00000 0.05167 2.01558 A9 1.90698 0.00079 -0.02423 0.00000 -0.02059 1.88639 A10 1.92390 0.00004 0.01308 0.00000 0.01631 1.94021 A11 1.91864 -0.00087 0.00693 0.00000 0.00831 1.92695 A12 1.85136 0.00089 -0.00684 0.00000 -0.00804 1.84333 A13 1.89345 -0.00094 -0.04428 0.00000 -0.05018 1.84327 A14 1.88438 0.00678 -0.02335 0.00000 -0.02012 1.86425 A15 1.98195 -0.00401 0.04229 0.00000 0.03948 2.02143 A16 2.00016 -0.01122 0.09300 0.00000 0.09404 2.09420 A17 1.83841 0.00813 -0.06556 0.00000 -0.06068 1.77773 A18 1.86819 0.00068 0.00229 0.00000 0.00349 1.87169 A19 1.74829 0.02058 -0.20136 0.00000 -0.21729 1.53101 A20 2.14549 -0.01131 0.20429 0.00000 0.15594 2.30143 A21 1.67869 0.00371 -0.22317 0.00000 -0.31172 1.36698 A22 2.19139 -0.01680 0.25153 0.00000 0.21433 2.40572 A23 1.68260 0.00306 -0.26016 0.00000 -0.33262 1.34997 A24 1.90017 0.00785 0.10220 0.00000 0.17644 2.07661 A25 1.87331 -0.00158 -0.02529 0.00000 -0.02709 1.84622 A26 1.93154 -0.00725 0.05412 0.00000 0.05287 1.98441 A27 1.92996 0.00653 -0.04051 0.00000 -0.03702 1.89294 A28 1.87019 0.00320 -0.01244 0.00000 -0.01198 1.85820 A29 1.98686 -0.00323 0.05032 0.00000 0.05139 2.03825 A30 1.87157 0.00188 -0.02357 0.00000 -0.02322 1.84835 A31 1.92893 0.00408 -0.04407 0.00000 -0.05525 1.87368 A32 1.90197 0.00080 -0.02311 0.00000 -0.01866 1.88331 A33 1.96139 -0.00462 0.04912 0.00000 0.05169 2.01308 A34 1.91626 -0.00188 0.01821 0.00000 0.01924 1.93550 A35 1.90720 0.00037 0.00896 0.00000 0.01375 1.92094 A36 1.84615 0.00107 -0.00705 0.00000 -0.00870 1.83745 A37 1.96996 -0.00267 0.03058 0.00000 0.03081 2.00078 A38 1.92163 0.00124 -0.02450 0.00000 -0.02453 1.89711 A39 1.91236 0.00374 -0.01096 0.00000 -0.01112 1.90124 A40 1.88656 0.00016 0.00211 0.00000 0.00244 1.88900 A41 1.87031 -0.00028 -0.00800 0.00000 -0.00790 1.86241 A42 1.90126 -0.00232 0.01121 0.00000 0.01076 1.91202 D1 -0.92323 -0.00050 0.03516 0.00000 0.03902 -0.88421 D2 1.21376 -0.00093 0.05908 0.00000 0.05936 1.27312 D3 -3.01786 -0.00200 0.06569 0.00000 0.06709 -2.95077 D4 1.14346 0.00065 -0.00461 0.00000 -0.00360 1.13985 D5 -3.00274 0.00023 0.01930 0.00000 0.01674 -2.98600 D6 -0.95118 -0.00084 0.02591 0.00000 0.02447 -0.92671 D7 -3.11890 0.00130 -0.02299 0.00000 -0.02005 -3.13895 D8 -0.98191 0.00087 0.00093 0.00000 0.00029 -0.98162 D9 1.06965 -0.00020 0.00754 0.00000 0.00802 1.07767 D10 0.91835 0.00128 -0.05179 0.00000 -0.05418 0.86417 D11 3.02555 0.00201 -0.07347 0.00000 -0.07428 2.95127 D12 -1.21727 0.00109 -0.06714 0.00000 -0.06652 -1.28378 D13 -1.14407 -0.00030 -0.00934 0.00000 -0.00939 -1.15346 D14 0.96313 0.00043 -0.03101 0.00000 -0.02948 0.93364 D15 3.00350 -0.00049 -0.02468 0.00000 -0.02173 2.98177 D16 3.12020 -0.00093 0.00854 0.00000 0.00646 3.12666 D17 -1.05579 -0.00020 -0.01314 0.00000 -0.01363 -1.06942 D18 0.98458 -0.00112 -0.00681 0.00000 -0.00587 0.97871 D19 1.10993 -0.00851 0.13541 0.00000 0.13242 1.24235 D20 -1.06721 0.00156 0.06349 0.00000 0.06160 -1.00561 D21 -3.13576 -0.00141 0.05032 0.00000 0.04709 -3.08867 D22 -1.05106 -0.00536 0.08948 0.00000 0.08955 -0.96151 D23 3.05498 0.00471 0.01756 0.00000 0.01873 3.07371 D24 0.98644 0.00174 0.00439 0.00000 0.00422 0.99065 D25 -3.08587 -0.00595 0.08612 0.00000 0.08454 -3.00132 D26 1.02018 0.00413 0.01419 0.00000 0.01372 1.03390 D27 -1.04837 0.00115 0.00103 0.00000 -0.00079 -1.04916 D28 -1.23236 0.00784 -0.23303 0.00000 -0.19359 -1.42595 D29 1.29992 -0.00653 0.12352 0.00000 0.13339 1.43331 D30 -2.93700 0.00124 0.19579 0.00000 0.15757 -2.77943 D31 0.87455 0.00844 -0.23189 0.00000 -0.19682 0.67773 D32 -2.87636 -0.00593 0.12466 0.00000 0.13016 -2.74620 D33 -0.83009 0.00183 0.19693 0.00000 0.15434 -0.67575 D34 2.92303 0.00848 -0.21814 0.00000 -0.18431 2.73872 D35 -0.82787 -0.00588 0.13842 0.00000 0.14267 -0.68521 D36 1.21839 0.00188 0.21069 0.00000 0.16685 1.38524 D37 1.19296 -0.00727 0.22432 0.00000 0.19035 1.38331 D38 -0.84233 -0.00628 0.22400 0.00000 0.19283 -0.64950 D39 -2.91362 -0.00818 0.24338 0.00000 0.21311 -2.70051 D40 -1.31699 0.00437 -0.10961 0.00000 -0.12703 -1.44403 D41 2.93091 0.00536 -0.10994 0.00000 -0.12456 2.80635 D42 0.85961 0.00346 -0.09055 0.00000 -0.10427 0.75534 D43 2.89436 -0.00006 -0.18282 0.00000 -0.14026 2.75410 D44 0.85907 0.00093 -0.18315 0.00000 -0.13778 0.72129 D45 -1.21222 -0.00096 -0.16376 0.00000 -0.11750 -1.32972 D46 -1.06280 0.00668 -0.10674 0.00000 -0.10341 -1.16620 D47 3.12173 0.00430 -0.06123 0.00000 -0.05817 3.06357 D48 1.10426 0.00386 -0.06778 0.00000 -0.06675 1.03751 D49 1.01243 -0.00097 -0.06305 0.00000 -0.06208 0.95035 D50 -1.08622 -0.00334 -0.01754 0.00000 -0.01684 -1.10306 D51 -3.10370 -0.00378 -0.02408 0.00000 -0.02542 -3.12912 D52 3.07861 0.00161 -0.07066 0.00000 -0.06899 3.00961 D53 0.97995 -0.00076 -0.02514 0.00000 -0.02375 0.95620 D54 -1.03752 -0.00121 -0.03169 0.00000 -0.03233 -1.06986 D55 -1.03108 -0.00110 0.01082 0.00000 0.01194 -1.01914 D56 1.07871 -0.00183 0.01726 0.00000 0.01811 1.09682 D57 -3.11375 -0.00159 0.00857 0.00000 0.00979 -3.10397 D58 1.07933 -0.00059 -0.01547 0.00000 -0.01600 1.06333 D59 -3.09406 -0.00131 -0.00903 0.00000 -0.00983 -3.10389 D60 -1.00334 -0.00107 -0.01772 0.00000 -0.01816 -1.02149 D61 -3.13847 0.00274 -0.01636 0.00000 -0.01678 3.12794 D62 -1.02868 0.00201 -0.00992 0.00000 -0.01060 -1.03928 D63 1.06204 0.00225 -0.01861 0.00000 -0.01893 1.04311 Item Value Threshold Converged? Maximum Force 0.468653 0.000450 NO RMS Force 0.042507 0.000300 NO Maximum Displacement 0.998290 0.001800 NO RMS Displacement 0.165345 0.001200 NO Predicted change in Energy=-3.307393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007327 0.054125 0.041617 2 6 0 0.055760 -0.097659 1.569663 3 6 0 1.542544 -0.011519 1.959348 4 6 0 1.986836 1.624182 1.722159 5 6 0 2.183073 1.250866 0.018928 6 6 0 0.757267 1.244466 -0.576896 7 1 0 0.787812 1.096495 -1.660318 8 1 0 0.283335 2.226185 -0.431747 9 1 0 2.602483 0.256008 -0.168421 10 6 0 3.170993 2.238746 -0.579496 11 1 0 2.881037 3.288797 -0.482620 12 1 0 4.147209 2.103947 -0.087247 13 1 0 3.269808 2.037604 -1.648486 14 17 0 1.809760 2.896916 2.619749 15 1 0 3.013044 1.097190 1.695520 16 1 0 2.062700 -0.807971 1.407511 17 1 0 1.766239 -0.153670 3.022520 18 1 0 -0.545847 0.627457 2.136401 19 1 0 -0.349248 -1.080370 1.826096 20 1 0 0.523088 -0.839604 -0.339603 21 1 0 -1.022408 0.008140 -0.335675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536329 0.000000 3 C 2.457416 1.539416 0.000000 4 C 3.034429 2.591726 1.711482 0.000000 5 C 2.483259 2.957830 2.401900 1.754671 0.000000 6 C 1.536841 2.627000 2.937124 2.634707 1.545306 7 H 2.142959 3.520608 3.859961 3.627295 2.188710 8 H 2.240111 3.075334 3.508598 2.811340 2.182512 9 H 2.611457 3.103516 2.392163 2.413548 1.095786 10 C 3.894500 4.447735 3.763146 2.660364 1.519869 11 H 4.358455 4.864374 4.318200 2.903720 2.211756 12 H 4.621363 4.932785 3.930398 2.858555 2.144026 13 H 4.175454 5.024533 4.494309 3.630177 2.140144 14 Cl 4.239928 3.625835 2.994417 1.567442 3.100502 15 H 3.585765 3.192026 1.860433 1.153921 1.877080 16 H 2.614084 2.135098 1.099737 2.453595 2.486255 17 H 3.467382 2.244921 1.095711 2.213675 3.341862 18 H 2.241167 1.099508 2.191122 2.753096 3.509891 19 H 2.144432 1.093394 2.176942 3.575289 3.887566 20 H 1.100041 2.100993 2.647677 3.530392 2.693355 21 H 1.097642 2.191792 3.441874 3.987709 3.456187 6 7 8 9 10 6 C 0.000000 7 H 1.093906 0.000000 8 H 1.099750 1.743583 0.000000 9 H 2.132774 2.495036 3.054404 0.000000 10 C 2.610493 2.855252 2.891463 2.103197 0.000000 11 H 2.949334 3.251884 2.807096 3.061718 1.093648 12 H 3.531313 3.843834 3.881126 2.409906 1.101579 13 H 2.844333 2.654454 3.230330 2.410394 1.092228 14 Cl 3.749250 4.754458 3.477281 3.921313 3.538546 15 H 3.205323 4.026575 3.640220 2.085767 2.550254 16 H 3.139192 3.829348 3.969271 1.976608 3.802498 17 H 3.991066 4.944614 4.449121 3.324040 4.546593 18 H 3.072587 4.051385 3.136695 3.919459 4.877217 19 H 3.521876 4.264590 4.053556 3.804829 5.403286 20 H 2.110568 2.358569 3.076529 2.356598 4.067578 21 H 2.180352 2.493210 2.575640 3.637204 4.756014 11 12 13 14 15 11 H 0.000000 12 H 1.778589 0.000000 13 H 1.753816 1.792121 0.000000 14 Cl 3.305434 3.663372 4.592165 0.000000 15 H 3.092711 2.340545 3.483200 2.353955 0.000000 16 H 4.585387 3.880560 4.346668 3.906365 2.148427 17 H 5.037793 4.520675 5.374076 3.077368 2.209095 18 H 5.068089 5.399019 5.556357 3.306502 3.616729 19 H 5.903772 5.832571 5.906949 4.594563 4.007970 20 H 4.756476 4.675728 4.187597 4.937092 3.754035 21 H 5.101097 5.583822 4.925984 5.010063 4.647220 16 17 18 19 20 16 H 0.000000 17 H 1.767555 0.000000 18 H 3.065330 2.596365 0.000000 19 H 2.463109 2.601056 1.746887 0.000000 20 H 2.328908 3.649631 3.070095 2.347166 0.000000 21 H 3.636293 4.368090 2.592648 2.512220 1.762738 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 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 2.156339 -0.163821 -0.470543 2 6 0 1.505181 -1.485840 -0.036299 3 6 0 0.513172 -1.124252 1.083956 4 6 0 -0.772283 -0.298930 0.312191 5 6 0 0.219299 1.147825 0.362546 6 6 0 1.222771 1.010388 -0.804556 7 1 0 1.836131 1.911132 -0.899860 8 1 0 0.682433 0.925450 -1.758637 9 1 0 0.816651 1.240759 1.276483 10 6 0 -0.696946 2.360233 0.338806 11 1 0 -1.355074 2.417309 -0.532787 12 1 0 -1.324389 2.346446 1.244125 13 1 0 -0.086330 3.265799 0.331054 14 17 0 -2.032951 -0.817090 -0.461825 15 1 0 -0.892219 0.051777 1.404964 16 1 0 1.092977 -0.623366 1.872855 17 1 0 -0.008416 -1.967613 1.550077 18 1 0 1.010229 -2.054671 -0.836530 19 1 0 2.291501 -2.141389 0.347714 20 1 0 2.726181 0.164299 0.411334 21 1 0 2.885300 -0.319022 -1.276364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9786949 1.4484815 1.0183212 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.6238951458 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.971297 0.041293 -0.029948 0.232335 Ang= 27.52 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.636159793 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0055 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 -0.011307602 -0.001745346 -0.005048369 2 6 0.007983618 -0.006683608 0.004820744 3 6 -0.052495384 0.042277979 0.052488658 4 6 0.108882877 -0.250386670 -0.141940034 5 6 -0.036616509 0.074383344 -0.002139426 6 6 0.011442294 0.000145430 0.002317042 7 1 0.000660604 -0.001207306 -0.005049873 8 1 -0.001858929 -0.002856193 0.004859128 9 1 0.001332874 0.001535207 0.018013946 10 6 -0.000461049 -0.000633229 -0.004482929 11 1 -0.002815650 0.000730522 0.002908827 12 1 -0.001006042 0.002532830 -0.004520714 13 1 0.005487864 0.000255934 -0.004621083 14 17 -0.025891483 0.088387975 0.055419921 15 1 0.000960773 0.047816145 0.031662175 16 1 0.011184805 0.017986023 -0.000884864 17 1 -0.009881543 -0.009303299 0.003628601 18 1 0.002171958 0.003017312 -0.004713481 19 1 -0.003420544 -0.004106369 0.000048809 20 1 -0.003863347 -0.002043049 -0.003522524 21 1 -0.000489585 -0.000103632 0.000755448 ------------------------------------------------------------------- Cartesian Forces: Max 0.250386670 RMS 0.044613456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106430268 RMS 0.016350577 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00474 0.00588 0.00701 0.01666 Eigenvalues --- 0.01891 0.02816 0.03614 0.03981 0.04157 Eigenvalues --- 0.04521 0.04674 0.04887 0.04921 0.05250 Eigenvalues --- 0.05296 0.05763 0.05812 0.05844 0.06130 Eigenvalues --- 0.06783 0.07132 0.07348 0.07439 0.07769 Eigenvalues --- 0.09039 0.09392 0.11267 0.11907 0.12771 Eigenvalues --- 0.14600 0.15998 0.16000 0.16018 0.16720 Eigenvalues --- 0.21047 0.21496 0.25126 0.26312 0.27132 Eigenvalues --- 0.28403 0.28836 0.29088 0.29178 0.33595 Eigenvalues --- 0.33676 0.33704 0.33724 0.33926 0.33930 Eigenvalues --- 0.33970 0.33994 0.34032 0.34120 0.34211 Eigenvalues --- 0.34452 1.22673 RFO step: Lambda=-9.95953887D-02 EMin= 3.30672712D-03 Quartic linear search produced a step of -0.32293. Iteration 1 RMS(Cart)= 0.11006922 RMS(Int)= 0.00933579 Iteration 2 RMS(Cart)= 0.01202746 RMS(Int)= 0.00288467 Iteration 3 RMS(Cart)= 0.00010733 RMS(Int)= 0.00288366 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00288366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 0.01522 -0.00036 0.01775 0.01667 2.91991 R2 2.90421 0.01646 -0.00054 0.01893 0.01771 2.92192 R3 2.07878 0.00107 -0.00018 0.00242 0.00224 2.08102 R4 2.07424 0.00020 -0.00016 0.00058 0.00042 2.07467 R5 2.90907 -0.00011 -0.00053 0.00188 0.00145 2.91053 R6 2.07777 -0.00163 0.00014 -0.00321 -0.00307 2.07470 R7 2.06622 0.00497 0.00089 0.00919 0.01008 2.07629 R8 3.23423 -0.02877 -0.04847 -0.02652 -0.07442 3.15981 R9 2.07820 -0.00729 -0.00009 -0.01537 -0.01546 2.06274 R10 2.07059 0.00271 -0.00032 0.00612 0.00580 2.07639 R11 3.31585 -0.03174 -0.05815 -0.03183 -0.08929 3.22656 R12 2.96204 0.10643 -0.12170 0.16159 0.03989 3.00192 R13 2.18059 -0.02171 0.21196 -0.26340 -0.05144 2.12915 R14 2.92021 -0.00089 0.00056 -0.00153 -0.00104 2.91916 R15 2.07074 -0.00396 0.00160 -0.00994 -0.00834 2.06240 R16 2.87214 0.00688 0.00372 0.01226 0.01598 2.88812 R17 2.06718 0.00518 0.00088 0.00972 0.01060 2.07778 R18 2.07823 -0.00111 0.00031 -0.00218 -0.00187 2.07636 R19 2.06669 0.00171 0.00108 0.00287 0.00395 2.07064 R20 2.08168 -0.00322 -0.00236 -0.00444 -0.00679 2.07489 R21 2.06401 0.00497 0.00095 0.00929 0.01025 2.07426 A1 2.05040 -0.01435 -0.01336 -0.01510 -0.03124 2.01916 A2 1.82310 0.00838 0.01180 0.02402 0.03624 1.85934 A3 1.94691 0.00127 -0.00409 -0.01054 -0.01376 1.93315 A4 1.83487 0.00638 0.01046 0.01731 0.02802 1.86289 A5 1.93040 0.00343 -0.00263 -0.00371 -0.00547 1.92493 A6 1.86157 -0.00362 0.00060 -0.00751 -0.00709 1.85447 A7 1.85115 0.01546 0.01531 0.04204 0.05372 1.90487 A8 2.01558 -0.01461 -0.01669 -0.03702 -0.05210 1.96348 A9 1.88639 0.00264 0.00665 0.00086 0.00762 1.89401 A10 1.94021 -0.00313 -0.00527 -0.01301 -0.01707 1.92314 A11 1.92695 -0.00422 -0.00268 0.00033 -0.00131 1.92564 A12 1.84333 0.00361 0.00260 0.00685 0.00872 1.85204 A13 1.84327 0.00057 0.01620 0.03295 0.04625 1.88952 A14 1.86425 0.00965 0.00650 0.02408 0.03174 1.89600 A15 2.02143 -0.00615 -0.01275 -0.02728 -0.04127 1.98016 A16 2.09420 -0.02459 -0.03037 -0.09586 -0.12439 1.96981 A17 1.77773 0.01904 0.01960 0.05398 0.07482 1.85255 A18 1.87169 -0.00014 -0.00113 0.00575 0.00577 1.87745 A19 1.53101 0.05086 0.07017 0.13309 0.19447 1.72547 A20 2.30143 -0.02705 -0.05036 -0.08770 -0.14765 2.15378 A21 1.36698 0.04336 0.10066 0.15105 0.24243 1.60941 A22 2.40572 -0.03377 -0.06921 -0.10028 -0.17596 2.22976 A23 1.34997 0.04172 0.10741 0.13896 0.23696 1.58693 A24 2.07661 -0.02384 -0.05698 -0.04193 -0.08468 1.99193 A25 1.84622 -0.00443 0.00875 0.01405 0.02176 1.86798 A26 1.98441 -0.01578 -0.01707 -0.06721 -0.08368 1.90074 A27 1.89294 0.01746 0.01196 0.03332 0.04566 1.93859 A28 1.85820 0.00450 0.00387 0.01528 0.01905 1.87725 A29 2.03825 -0.00589 -0.01660 -0.02136 -0.03739 2.00086 A30 1.84835 0.00253 0.00750 0.01943 0.02748 1.87583 A31 1.87368 0.01811 0.01784 0.05026 0.06395 1.93762 A32 1.88331 0.00213 0.00603 0.00209 0.00865 1.89197 A33 2.01308 -0.01529 -0.01669 -0.04055 -0.05539 1.95769 A34 1.93550 -0.00771 -0.00621 -0.01271 -0.01790 1.91760 A35 1.92094 -0.00239 -0.00444 -0.00921 -0.01195 1.90899 A36 1.83745 0.00430 0.00281 0.00832 0.01020 1.84765 A37 2.00078 -0.00713 -0.00995 -0.01907 -0.02889 1.97189 A38 1.89711 0.00552 0.00792 0.01271 0.02053 1.91763 A39 1.90124 0.00636 0.00359 0.02193 0.02549 1.92674 A40 1.88900 -0.00035 -0.00079 -0.00258 -0.00330 1.88570 A41 1.86241 0.00070 0.00255 0.00148 0.00422 1.86663 A42 1.91202 -0.00545 -0.00348 -0.01545 -0.01920 1.89282 D1 -0.88421 -0.00377 -0.01260 -0.01655 -0.02735 -0.91156 D2 1.27312 -0.00569 -0.01917 -0.02577 -0.04446 1.22866 D3 -2.95077 -0.00832 -0.02167 -0.03952 -0.05995 -3.01072 D4 1.13985 0.00235 0.00116 0.01384 0.01559 1.15545 D5 -2.98600 0.00043 -0.00541 0.00462 -0.00152 -2.98752 D6 -0.92671 -0.00220 -0.00790 -0.00913 -0.01701 -0.94371 D7 -3.13895 0.00334 0.00647 0.01344 0.02071 -3.11825 D8 -0.98162 0.00142 -0.00009 0.00422 0.00360 -0.97802 D9 1.07767 -0.00121 -0.00259 -0.00952 -0.01189 1.06578 D10 0.86417 0.00649 0.01750 0.02779 0.04370 0.90787 D11 2.95127 0.00847 0.02399 0.04148 0.06439 3.01567 D12 -1.28378 0.00609 0.02148 0.02876 0.05002 -1.23377 D13 -1.15346 -0.00064 0.00303 -0.00626 -0.00372 -1.15718 D14 0.93364 0.00135 0.00952 0.00742 0.01698 0.95062 D15 2.98177 -0.00104 0.00702 -0.00529 0.00260 2.98437 D16 3.12666 -0.00147 -0.00209 -0.00508 -0.00796 3.11871 D17 -1.06942 0.00052 0.00440 0.00861 0.01274 -1.05668 D18 0.97871 -0.00187 0.00190 -0.00411 -0.00164 0.97707 D19 1.24235 -0.02606 -0.04276 -0.08506 -0.12697 1.11538 D20 -1.00561 -0.00258 -0.01989 -0.00416 -0.02381 -1.02942 D21 -3.08867 -0.00559 -0.01521 -0.01205 -0.02772 -3.11639 D22 -0.96151 -0.01649 -0.02892 -0.05953 -0.08732 -1.04883 D23 3.07371 0.00700 -0.00605 0.02137 0.01584 3.08955 D24 0.99065 0.00398 -0.00136 0.01348 0.01193 1.00258 D25 -3.00132 -0.01640 -0.02730 -0.06021 -0.08687 -3.08819 D26 1.03390 0.00709 -0.00443 0.02068 0.01629 1.05019 D27 -1.04916 0.00407 0.00026 0.01279 0.01238 -1.03678 D28 -1.42595 0.02722 0.06252 0.11928 0.18770 -1.23826 D29 1.43331 -0.00521 -0.04308 -0.05398 -0.09395 1.33936 D30 -2.77943 -0.00527 -0.05088 0.00365 -0.05199 -2.83142 D31 0.67773 0.02422 0.06356 0.11515 0.18333 0.86106 D32 -2.74620 -0.00822 -0.04203 -0.05811 -0.09832 -2.84452 D33 -0.67575 -0.00828 -0.04984 -0.00049 -0.05636 -0.73211 D34 2.73872 0.02519 0.05952 0.11151 0.17463 2.91335 D35 -0.68521 -0.00724 -0.04607 -0.06175 -0.10702 -0.79223 D36 1.38524 -0.00731 -0.05388 -0.00413 -0.06506 1.32018 D37 1.38331 -0.02775 -0.06147 -0.12038 -0.18566 1.19765 D38 -0.64950 -0.02200 -0.06227 -0.11191 -0.17745 -0.82695 D39 -2.70051 -0.02728 -0.06882 -0.11780 -0.18897 -2.88949 D40 -1.44403 0.00434 0.04102 0.06330 0.09983 -1.34420 D41 2.80635 0.01010 0.04022 0.07177 0.10804 2.91439 D42 0.75534 0.00481 0.03367 0.06588 0.09652 0.85186 D43 2.75410 0.00565 0.04529 0.00570 0.05595 2.81005 D44 0.72129 0.01140 0.04449 0.01417 0.06416 0.78545 D45 -1.32972 0.00612 0.03794 0.00828 0.05264 -1.27709 D46 -1.16620 0.02159 0.03339 0.06835 0.10106 -1.06514 D47 3.06357 0.01251 0.01878 0.04297 0.06188 3.12544 D48 1.03751 0.01326 0.02155 0.04590 0.06689 1.10440 D49 0.95035 0.00327 0.02005 0.00540 0.02465 0.97500 D50 -1.10306 -0.00580 0.00544 -0.01998 -0.01453 -1.11760 D51 -3.12912 -0.00505 0.00821 -0.01706 -0.00952 -3.13864 D52 3.00961 0.00622 0.02228 0.02837 0.05023 3.05984 D53 0.95620 -0.00286 0.00767 0.00299 0.01105 0.96725 D54 -1.06986 -0.00211 0.01044 0.00592 0.01606 -1.05380 D55 -1.01914 -0.00329 -0.00386 -0.02366 -0.02680 -1.04595 D56 1.09682 -0.00445 -0.00585 -0.03041 -0.03561 1.06122 D57 -3.10397 -0.00411 -0.00316 -0.02890 -0.03120 -3.13516 D58 1.06333 0.00038 0.00517 0.00595 0.01072 1.07405 D59 -3.10389 -0.00078 0.00317 -0.00080 0.00192 -3.10197 D60 -1.02149 -0.00044 0.00586 0.00071 0.00633 -1.01516 D61 3.12794 0.00442 0.00542 0.02674 0.03175 -3.12349 D62 -1.03928 0.00326 0.00342 0.01999 0.02295 -1.01633 D63 1.04311 0.00360 0.00611 0.02150 0.02736 1.07047 Item Value Threshold Converged? Maximum Force 0.106430 0.000450 NO RMS Force 0.016351 0.000300 NO Maximum Displacement 0.372440 0.001800 NO RMS Displacement 0.108548 0.001200 NO Predicted change in Energy=-7.826772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012078 0.028776 0.028085 2 6 0 0.028679 -0.084972 1.568952 3 6 0 1.487462 -0.053063 2.062006 4 6 0 2.138617 1.437801 1.675698 5 6 0 2.249866 1.245576 -0.017218 6 6 0 0.805791 1.215825 -0.564964 7 1 0 0.823257 1.109580 -1.659192 8 1 0 0.319962 2.180769 -0.364637 9 1 0 2.704255 0.277269 -0.234032 10 6 0 3.143596 2.320582 -0.634787 11 1 0 2.777343 3.337299 -0.453726 12 1 0 4.157842 2.245736 -0.220935 13 1 0 3.202016 2.190570 -1.723143 14 17 0 1.820396 2.767286 2.484830 15 1 0 3.192129 1.060246 1.806133 16 1 0 2.028437 -0.883497 1.604598 17 1 0 1.583082 -0.155076 3.151854 18 1 0 -0.553036 0.709116 2.055137 19 1 0 -0.450053 -1.031904 1.854148 20 1 0 0.479428 -0.890157 -0.359015 21 1 0 -1.018336 0.032568 -0.350786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545148 0.000000 3 C 2.514018 1.540184 0.000000 4 C 3.036799 2.604241 1.672098 0.000000 5 C 2.547616 3.036439 2.567274 1.707423 0.000000 6 C 1.546212 2.617168 2.995951 2.616537 1.544754 7 H 2.161724 3.532594 3.954772 3.599916 2.179401 8 H 2.209094 2.992857 3.498808 2.832397 2.172514 9 H 2.716297 3.246641 2.619446 2.305179 1.091373 10 C 3.936773 4.510639 3.955965 2.669761 1.528327 11 H 4.338796 4.833044 4.414437 2.924126 2.200927 12 H 4.707895 5.068124 4.198479 2.885697 2.163838 13 H 4.232713 5.107450 4.722387 3.640000 2.170204 14 Cl 4.099395 3.490624 2.871235 1.588549 2.959779 15 H 3.786570 3.372714 2.052028 1.126699 2.060780 16 H 2.717229 2.153588 1.091557 2.324999 2.685567 17 H 3.501398 2.219608 1.098781 2.241632 3.528377 18 H 2.211595 1.097882 2.178210 2.814241 3.526855 19 H 2.161738 1.098728 2.180665 3.582248 3.997310 20 H 1.101227 2.137418 2.752853 3.508897 2.795109 21 H 1.097867 2.189852 3.479644 4.005955 3.501971 6 7 8 9 10 6 C 0.000000 7 H 1.099513 0.000000 8 H 1.098761 1.754031 0.000000 9 H 2.143495 2.502394 3.053723 0.000000 10 C 2.586638 2.810677 2.839971 2.128087 0.000000 11 H 2.898283 3.199115 2.717392 3.068777 1.095736 12 H 3.523538 3.805114 3.841118 2.447029 1.097984 13 H 2.834326 2.613642 3.186200 2.475064 1.097650 14 Cl 3.568990 4.573313 3.273342 3.791253 3.417954 15 H 3.367628 4.197912 3.770565 2.239051 2.747525 16 H 3.257148 4.009631 4.023244 2.276987 4.065040 17 H 4.037113 5.032182 4.406512 3.592795 4.785681 18 H 2.994677 3.981305 2.963645 4.004589 4.847433 19 H 3.532921 4.307068 3.979598 4.003010 5.508927 20 H 2.141049 2.409902 3.075068 2.515623 4.181231 21 H 2.184813 2.502668 2.531008 3.732452 4.757872 11 12 13 14 15 11 H 0.000000 12 H 1.775240 0.000000 13 H 1.762598 1.781368 0.000000 14 Cl 3.142574 3.613424 4.466375 0.000000 15 H 3.234808 2.539093 3.705876 2.292655 0.000000 16 H 4.755279 4.202266 4.679855 3.761157 2.274409 17 H 5.159763 4.875346 5.646999 3.006898 2.424254 18 H 4.928810 5.452896 5.529062 3.170785 3.769823 19 H 5.901890 6.023420 6.043092 4.470631 4.200582 20 H 4.812564 4.835662 4.331768 4.823125 3.981292 21 H 5.033788 5.630967 4.934745 4.855698 4.841120 16 17 18 19 20 16 H 0.000000 17 H 1.767184 0.000000 18 H 3.066497 2.551983 0.000000 19 H 2.495438 2.566419 1.755607 0.000000 20 H 2.501050 3.752945 3.074376 2.404603 0.000000 21 H 3.734371 4.367044 2.542182 2.513520 1.759200 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 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 2.128771 0.368741 -0.420045 2 6 0 1.798525 -1.108051 -0.107785 3 6 0 0.753997 -1.163819 1.022709 4 6 0 -0.655640 -0.455074 0.469071 5 6 0 -0.135007 1.170569 0.430089 6 6 0 0.913302 1.282867 -0.698937 7 1 0 1.269628 2.320165 -0.776234 8 1 0 0.436748 1.056415 -1.662727 9 1 0 0.367597 1.403532 1.370415 10 6 0 -1.321448 2.124478 0.295187 11 1 0 -1.904645 1.955542 -0.616942 12 1 0 -1.993885 2.007741 1.155285 13 1 0 -0.973933 3.165216 0.264656 14 17 0 -1.666870 -1.176556 -0.521063 15 1 0 -1.051485 -0.322298 1.515554 16 1 0 1.163989 -0.662502 1.901392 17 1 0 0.485281 -2.186979 1.319787 18 1 0 1.432999 -1.652117 -0.988539 19 1 0 2.723190 -1.614559 0.201483 20 1 0 2.631349 0.772951 0.472553 21 1 0 2.854956 0.440088 -1.240336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277432 1.5443270 1.0471697 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 473.5075426340 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.992352 -0.020271 0.010790 -0.121287 Ang= -14.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.723898356 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0057 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 -0.000526475 -0.000014840 -0.000588342 2 6 0.005027386 -0.003983626 -0.000493771 3 6 -0.023589741 0.048049148 0.013671915 4 6 0.081487999 -0.197990164 -0.101507959 5 6 -0.030697069 0.040958181 0.023775836 6 6 0.004794827 -0.002022179 0.000260051 7 1 -0.000206492 0.000141913 -0.000542652 8 1 -0.001240130 -0.000791789 0.002251908 9 1 0.002437670 -0.003785502 0.011230733 10 6 -0.001605546 -0.000849929 -0.000745016 11 1 -0.001244023 -0.000314625 0.001707373 12 1 -0.000081911 0.001473192 -0.001672122 13 1 0.001582992 -0.000318493 -0.000081013 14 17 -0.032655661 0.087962421 0.045689400 15 1 -0.006321516 0.024875758 0.013669203 16 1 0.009106061 0.006719087 -0.003560990 17 1 -0.004528798 -0.002273685 -0.000591499 18 1 0.000679607 0.001835217 -0.002117832 19 1 -0.000661205 0.000087214 0.000136130 20 1 -0.001896176 -0.000493473 -0.001153018 21 1 0.000138201 0.000736173 0.000661667 ------------------------------------------------------------------- Cartesian Forces: Max 0.197990164 RMS 0.034397155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103430841 RMS 0.012053437 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.77D-02 DEPred=-7.83D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 1.4270D+00 2.4173D+00 Trust test= 1.12D+00 RLast= 8.06D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00483 0.00529 0.00672 0.01825 Eigenvalues --- 0.01893 0.03357 0.03579 0.03894 0.04213 Eigenvalues --- 0.04449 0.04780 0.04790 0.05341 0.05357 Eigenvalues --- 0.05415 0.05619 0.05711 0.05930 0.06295 Eigenvalues --- 0.07138 0.07474 0.07756 0.07844 0.08056 Eigenvalues --- 0.08121 0.08842 0.09541 0.12082 0.12861 Eigenvalues --- 0.14925 0.15934 0.16000 0.16025 0.16692 Eigenvalues --- 0.18716 0.20271 0.25526 0.26779 0.27385 Eigenvalues --- 0.28414 0.29071 0.29128 0.30769 0.33596 Eigenvalues --- 0.33700 0.33718 0.33729 0.33930 0.33954 Eigenvalues --- 0.33993 0.34004 0.34077 0.34177 0.34340 Eigenvalues --- 0.34491 1.11559 RFO step: Lambda=-3.96252031D-02 EMin= 3.30666246D-03 Quartic linear search produced a step of 1.41978. Iteration 1 RMS(Cart)= 0.10108411 RMS(Int)= 0.04295693 Iteration 2 RMS(Cart)= 0.05136933 RMS(Int)= 0.02249135 Iteration 3 RMS(Cart)= 0.00258171 RMS(Int)= 0.02232600 Iteration 4 RMS(Cart)= 0.00010564 RMS(Int)= 0.02232589 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.02232589 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.02232589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91991 -0.00050 0.02366 -0.05120 -0.03945 2.88046 R2 2.92192 -0.00047 0.02514 -0.05514 -0.04044 2.88147 R3 2.08102 0.00001 0.00318 -0.00294 0.00024 2.08126 R4 2.07467 -0.00036 0.00060 -0.00274 -0.00213 2.07253 R5 2.91053 -0.00270 0.00206 -0.01856 -0.01583 2.89470 R6 2.07470 0.00003 -0.00436 0.00466 0.00030 2.07500 R7 2.07629 0.00025 0.01431 -0.01252 0.00179 2.07808 R8 3.15981 -0.03709 -0.10567 -0.15173 -0.24721 2.91260 R9 2.06274 0.00089 -0.02195 0.02627 0.00432 2.06706 R10 2.07639 -0.00077 0.00824 -0.01234 -0.00411 2.07229 R11 3.22656 -0.03999 -0.12677 -0.16339 -0.27837 2.94819 R12 3.00192 0.10343 0.05663 0.06527 0.12190 3.12382 R13 2.12915 -0.01266 -0.07304 -0.01111 -0.08415 2.04500 R14 2.91916 -0.00247 -0.00148 -0.01487 -0.01703 2.90213 R15 2.06240 0.00214 -0.01184 0.02435 0.01251 2.07490 R16 2.88812 -0.00048 0.02269 -0.02594 -0.00324 2.88488 R17 2.07778 0.00052 0.01504 -0.01149 0.00356 2.08134 R18 2.07636 0.00026 -0.00265 0.00456 0.00191 2.07827 R19 2.07064 0.00041 0.00560 -0.00266 0.00295 2.07359 R20 2.07489 -0.00081 -0.00965 0.00452 -0.00513 2.06976 R21 2.07426 0.00020 0.01455 -0.01287 0.00168 2.07594 A1 2.01916 -0.01076 -0.04436 -0.03180 -0.08830 1.93086 A2 1.85934 0.00467 0.05145 0.00430 0.05623 1.91557 A3 1.93315 0.00208 -0.01953 0.00835 -0.00714 1.92601 A4 1.86289 0.00417 0.03978 0.01152 0.05168 1.91457 A5 1.92493 0.00263 -0.00776 0.00139 -0.00269 1.92224 A6 1.85447 -0.00199 -0.01007 0.01002 -0.00139 1.85308 A7 1.90487 0.00447 0.07627 -0.01650 0.03575 1.94061 A8 1.96348 -0.00541 -0.07397 0.01057 -0.04974 1.91375 A9 1.89401 0.00154 0.01081 -0.00005 0.01029 1.90430 A10 1.92314 -0.00058 -0.02424 0.00532 -0.01511 1.90803 A11 1.92564 -0.00133 -0.00186 0.00176 0.00967 1.93531 A12 1.85204 0.00119 0.01237 -0.00057 0.00802 1.86007 A13 1.88952 0.00348 0.06566 0.03700 0.09814 1.98766 A14 1.89600 0.00539 0.04507 0.03371 0.08553 1.98153 A15 1.98016 -0.00448 -0.05860 -0.01886 -0.08258 1.89758 A16 1.96981 -0.01319 -0.17660 -0.02571 -0.19406 1.77575 A17 1.85255 0.00674 0.10623 -0.03893 0.06558 1.91813 A18 1.87745 0.00141 0.00819 0.00946 0.02184 1.89929 A19 1.72547 0.02189 0.27610 -0.04078 0.16034 1.88582 A20 2.15378 -0.01280 -0.20962 -0.00496 -0.28421 1.86957 A21 1.60941 0.01643 0.34420 0.04927 0.29622 1.90563 A22 2.22976 -0.02015 -0.24982 -0.05117 -0.34395 1.88581 A23 1.58693 0.01709 0.33643 0.06280 0.30614 1.89307 A24 1.99193 -0.00578 -0.12023 0.04092 0.02802 2.01995 A25 1.86798 0.00281 0.03089 0.05391 0.08856 1.95655 A26 1.90074 -0.00881 -0.11880 -0.03164 -0.14534 1.75540 A27 1.93859 0.00452 0.06482 -0.04908 0.00921 1.94781 A28 1.87725 0.00221 0.02704 0.02987 0.05747 1.93472 A29 2.00086 -0.00477 -0.05309 -0.02236 -0.07287 1.92799 A30 1.87583 0.00346 0.03901 0.01960 0.05979 1.93562 A31 1.93762 0.00365 0.09079 -0.03355 0.02991 1.96753 A32 1.89197 0.00150 0.01228 -0.00211 0.01029 1.90226 A33 1.95769 -0.00488 -0.07864 0.01654 -0.04617 1.91152 A34 1.91760 -0.00169 -0.02542 0.01870 0.00416 1.92176 A35 1.90899 0.00024 -0.01697 0.00528 -0.00642 1.90256 A36 1.84765 0.00104 0.01448 -0.00285 0.00716 1.85481 A37 1.97189 -0.00347 -0.04101 -0.00241 -0.04288 1.92902 A38 1.91763 0.00314 0.02914 0.00784 0.03681 1.95444 A39 1.92674 0.00117 0.03619 -0.02129 0.01465 1.94139 A40 1.88570 -0.00022 -0.00468 -0.00005 -0.00415 1.88156 A41 1.86663 0.00130 0.00599 0.00918 0.01560 1.88222 A42 1.89282 -0.00200 -0.02725 0.00753 -0.02061 1.87221 D1 -0.91156 -0.00126 -0.03884 -0.00903 -0.03401 -0.94558 D2 1.22866 -0.00248 -0.06313 -0.00687 -0.06217 1.16649 D3 -3.01072 -0.00322 -0.08512 -0.00139 -0.07484 -3.08556 D4 1.15545 0.00086 0.02214 -0.01048 0.01411 1.16955 D5 -2.98752 -0.00035 -0.00215 -0.00832 -0.01405 -3.00157 D6 -0.94371 -0.00109 -0.02415 -0.00284 -0.02672 -0.97043 D7 -3.11825 0.00216 0.02940 0.00800 0.04093 -3.07732 D8 -0.97802 0.00094 0.00511 0.01016 0.01277 -0.96525 D9 1.06578 0.00021 -0.01689 0.01564 0.00011 1.06589 D10 0.90787 0.00215 0.06204 -0.00095 0.04814 0.95601 D11 3.01567 0.00328 0.09142 0.00013 0.07967 3.09534 D12 -1.23377 0.00268 0.07101 0.00485 0.06835 -1.16542 D13 -1.15718 -0.00024 -0.00528 0.00457 -0.00253 -1.15971 D14 0.95062 0.00089 0.02410 0.00565 0.02900 0.97962 D15 2.98437 0.00029 0.00369 0.01037 0.01768 3.00205 D16 3.11871 -0.00150 -0.01129 -0.01427 -0.02875 3.08996 D17 -1.05668 -0.00037 0.01809 -0.01319 0.00278 -1.05390 D18 0.97707 -0.00096 -0.00232 -0.00848 -0.00854 0.96853 D19 1.11538 -0.01061 -0.18027 0.03632 -0.12936 0.98603 D20 -1.02942 0.00005 -0.03380 0.02433 -0.00607 -1.03550 D21 -3.11639 -0.00260 -0.03935 0.00109 -0.03577 3.13103 D22 -1.04883 -0.00644 -0.12398 0.03068 -0.08056 -1.12939 D23 3.08955 0.00421 0.02249 0.01868 0.04272 3.13227 D24 1.00258 0.00156 0.01694 -0.00456 0.01302 1.01561 D25 -3.08819 -0.00675 -0.12333 0.02712 -0.08698 3.10801 D26 1.05019 0.00390 0.02313 0.01513 0.03630 1.08649 D27 -1.03678 0.00125 0.01758 -0.00811 0.00661 -1.03017 D28 -1.23826 0.01472 0.26649 -0.00431 0.28219 -0.95607 D29 1.33936 -0.00609 -0.13339 -0.16304 -0.26754 1.07182 D30 -2.83142 -0.00609 -0.07381 -0.07393 -0.18031 -3.01173 D31 0.86106 0.01556 0.26028 0.04700 0.32180 1.18286 D32 -2.84452 -0.00525 -0.13959 -0.11173 -0.22793 -3.07244 D33 -0.73211 -0.00525 -0.08002 -0.02262 -0.14070 -0.87280 D34 2.91335 0.01428 0.24793 0.02003 0.28004 -3.08980 D35 -0.79223 -0.00653 -0.15194 -0.13870 -0.26969 -1.06191 D36 1.32018 -0.00653 -0.09237 -0.04960 -0.18246 1.13772 D37 1.19765 -0.01319 -0.26360 0.01237 -0.26467 0.93298 D38 -0.82695 -0.01280 -0.25194 -0.03518 -0.29636 -1.12331 D39 -2.88949 -0.01426 -0.26830 -0.01038 -0.28746 3.10624 D40 -1.34420 0.00441 0.14174 0.15911 0.25990 -1.08430 D41 2.91439 0.00480 0.15340 0.11155 0.22820 -3.14059 D42 0.85186 0.00334 0.13703 0.13636 0.23710 1.08896 D43 2.81005 0.00662 0.07944 0.07116 0.18664 2.99669 D44 0.78545 0.00701 0.09110 0.02361 0.15495 0.94040 D45 -1.27709 0.00555 0.07473 0.04842 0.16385 -1.11324 D46 -1.06514 0.00789 0.14348 -0.03247 0.09575 -0.96939 D47 3.12544 0.00479 0.08785 -0.02061 0.06000 -3.09775 D48 1.10440 0.00436 0.09497 -0.03077 0.05271 1.15711 D49 0.97500 0.00018 0.03499 -0.02674 0.00183 0.97684 D50 -1.11760 -0.00292 -0.02064 -0.01488 -0.03392 -1.15152 D51 -3.13864 -0.00335 -0.01352 -0.02504 -0.04121 3.10333 D52 3.05984 0.00315 0.07132 0.00520 0.06974 3.12958 D53 0.96725 0.00006 0.01569 0.01706 0.03398 1.00123 D54 -1.05380 -0.00038 0.02280 0.00690 0.02669 -1.02711 D55 -1.04595 -0.00314 -0.03806 -0.02664 -0.06367 -1.10961 D56 1.06122 -0.00354 -0.05055 -0.02277 -0.07271 0.98851 D57 -3.13516 -0.00329 -0.04429 -0.02183 -0.06478 3.08324 D58 1.07405 0.00057 0.01522 -0.00974 0.00550 1.07955 D59 -3.10197 0.00018 0.00273 -0.00587 -0.00355 -3.10552 D60 -1.01516 0.00042 0.00899 -0.00493 0.00438 -1.01078 D61 -3.12349 0.00285 0.04508 0.02794 0.07209 -3.05141 D62 -1.01633 0.00245 0.03259 0.03181 0.06304 -0.95329 D63 1.07047 0.00270 0.03885 0.03275 0.07098 1.14145 Item Value Threshold Converged? Maximum Force 0.103431 0.000450 NO RMS Force 0.012053 0.000300 NO Maximum Displacement 0.706065 0.001800 NO RMS Displacement 0.139843 0.001200 NO Predicted change in Energy=-5.600146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021117 0.012898 0.013080 2 6 0 0.054261 -0.011746 1.536795 3 6 0 1.494207 -0.022666 2.059161 4 6 0 2.348213 1.159193 1.559731 5 6 0 2.289928 1.172907 0.000767 6 6 0 0.846444 1.177366 -0.523479 7 1 0 0.843269 1.141719 -1.624293 8 1 0 0.366956 2.126981 -0.244515 9 1 0 2.785815 0.220322 -0.227841 10 6 0 3.072577 2.347654 -0.580584 11 1 0 2.623233 3.299862 -0.271637 12 1 0 4.117074 2.347657 -0.250972 13 1 0 3.077135 2.318197 -1.678718 14 17 0 1.632887 2.543676 2.111196 15 1 0 3.376022 1.008413 1.862983 16 1 0 2.077760 -0.880791 1.713356 17 1 0 1.470910 -0.029341 3.155501 18 1 0 -0.468842 0.869183 1.931791 19 1 0 -0.499301 -0.891939 1.894720 20 1 0 0.416112 -0.935733 -0.383226 21 1 0 -1.012965 0.086517 -0.344813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524275 0.000000 3 C 2.521450 1.531807 0.000000 4 C 3.020182 2.575625 1.541282 0.000000 5 C 2.548190 2.959897 2.509891 1.560114 0.000000 6 C 1.524810 2.507243 2.920566 2.568152 1.535741 7 H 2.152013 3.456225 3.917569 3.521814 2.175916 8 H 2.157616 2.800892 3.346432 2.849087 2.160611 9 H 2.782916 3.260243 2.637740 2.066008 1.097991 10 C 3.887792 4.377247 3.883031 2.553055 1.526610 11 H 4.201928 4.564733 4.212661 2.830549 2.170077 12 H 4.722043 5.026862 4.223101 2.796419 2.186750 13 H 4.185192 4.990584 4.685835 3.515988 2.179921 14 Cl 3.661247 3.058133 2.570613 1.653057 2.600888 15 H 3.958356 3.490161 2.154725 1.082168 2.162062 16 H 2.814142 2.209290 1.093843 2.063560 2.682471 17 H 3.460996 2.151143 1.096607 2.174571 3.473980 18 H 2.157484 1.098041 2.159903 2.856281 3.381111 19 H 2.151775 1.099673 2.180997 3.525294 3.953535 20 H 1.101354 2.161289 2.821566 3.449176 2.846928 21 H 1.096738 2.165427 3.475188 4.009420 3.494105 6 7 8 9 10 6 C 0.000000 7 H 1.101396 0.000000 8 H 1.099771 1.761080 0.000000 9 H 2.182773 2.563696 3.080017 0.000000 10 C 2.515652 2.741062 2.735328 2.175363 0.000000 11 H 2.779459 3.107334 2.543062 3.084140 1.097296 12 H 3.484374 3.749413 3.756610 2.509650 1.095271 13 H 2.758996 2.525316 3.072226 2.567293 1.098538 14 Cl 3.070311 4.067291 2.706583 3.492608 3.058891 15 H 3.481740 4.312042 3.840211 2.311056 2.802975 16 H 3.279570 4.093216 3.975777 2.341375 4.083464 17 H 3.921861 4.961022 4.174751 3.638449 4.708904 18 H 2.802375 3.800216 2.648948 3.959523 4.586890 19 H 3.455537 4.280387 3.800080 4.066248 5.420369 20 H 2.161028 2.457339 3.066248 2.641230 4.228047 21 H 2.163163 2.489202 2.465307 3.802935 4.675466 11 12 13 14 15 11 H 0.000000 12 H 1.771633 0.000000 13 H 1.774702 1.766578 0.000000 14 Cl 2.688958 3.433576 4.062037 0.000000 15 H 3.220875 2.609893 3.787943 2.336057 0.000000 16 H 4.660000 4.294213 4.768484 3.476084 2.297164 17 H 4.914948 4.925075 5.608972 2.781586 2.525270 18 H 4.508239 5.289704 5.263969 2.693210 3.848000 19 H 5.658136 6.034061 5.988767 4.049263 4.316303 20 H 4.777457 4.949268 4.398568 4.450727 4.193593 21 H 4.853130 5.607037 4.846506 4.366938 4.998747 16 17 18 19 20 16 H 0.000000 17 H 1.781296 0.000000 18 H 3.097629 2.463219 0.000000 19 H 2.583458 2.493065 1.761775 0.000000 20 H 2.675770 3.802201 3.065970 2.455390 0.000000 21 H 3.837229 4.293630 2.468109 2.497346 1.757479 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750842 1.141117 -0.335942 2 6 0 1.969532 -0.353187 -0.129444 3 6 0 1.062959 -0.897475 0.978846 4 6 0 -0.437835 -0.640308 0.740032 5 6 0 -0.636638 0.891206 0.518903 6 6 0 0.276684 1.438594 -0.587762 7 1 0 0.142364 2.527387 -0.685539 8 1 0 -0.026850 1.002923 -1.550859 9 1 0 -0.334879 1.277536 1.501388 10 6 0 -2.095306 1.231824 0.224279 11 1 0 -2.417022 0.765520 -0.715465 12 1 0 -2.765786 0.884042 1.017451 13 1 0 -2.238953 2.316683 0.128191 14 17 0 -0.847897 -1.417432 -0.660156 15 1 0 -0.993591 -0.934437 1.620776 16 1 0 1.220046 -0.415055 1.947911 17 1 0 1.244906 -1.973589 1.085722 18 1 0 1.761869 -0.889480 -1.064838 19 1 0 3.028431 -0.532797 0.106678 20 1 0 2.094583 1.693892 0.552462 21 1 0 2.357696 1.503109 -1.174705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1102286 1.7472951 1.2345864 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.5474443596 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.57D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977386 -0.029352 0.023005 -0.208150 Ang= -24.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.769629778 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0052 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 -0.002913182 -0.001632828 -0.002272779 2 6 -0.001705160 -0.006888374 -0.001459091 3 6 0.009191360 -0.004416576 0.004753985 4 6 -0.008124359 -0.061517874 -0.041954375 5 6 0.008330896 -0.001844029 0.004319235 6 6 -0.001024652 -0.002017757 -0.006915520 7 1 0.003149368 0.001495837 0.001981380 8 1 0.001136409 -0.001256120 -0.001224241 9 1 -0.000442740 -0.000302116 -0.011618961 10 6 0.004349636 0.000591473 -0.004999600 11 1 0.001138158 -0.001434532 -0.001486677 12 1 0.001176008 0.000017365 0.001056649 13 1 -0.000636116 -0.000475303 0.001403281 14 17 -0.021377892 0.085714953 0.045225048 15 1 0.007874760 0.007331079 0.007354247 16 1 -0.007717870 -0.011810313 0.002360226 17 1 0.004204826 -0.001559878 0.000033551 18 1 0.000549067 -0.001692156 0.000348091 19 1 0.003154402 0.000958214 0.002690569 20 1 0.000398679 0.000630804 0.000720107 21 1 -0.000711597 0.000108131 -0.000315126 ------------------------------------------------------------------- Cartesian Forces: Max 0.085714953 RMS 0.016148184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096126827 RMS 0.009648731 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.57D-02 DEPred=-5.60D-02 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.4000D+00 4.0994D+00 Trust test= 8.17D-01 RLast= 1.37D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00457 0.00509 0.00629 0.01819 Eigenvalues --- 0.02010 0.03434 0.03637 0.04090 0.04300 Eigenvalues --- 0.04716 0.04779 0.04976 0.05393 0.05452 Eigenvalues --- 0.05517 0.05550 0.05832 0.06027 0.06441 Eigenvalues --- 0.07552 0.07858 0.08007 0.08094 0.08319 Eigenvalues --- 0.08484 0.09076 0.09439 0.12068 0.13020 Eigenvalues --- 0.15197 0.15952 0.16000 0.16018 0.16664 Eigenvalues --- 0.17746 0.21128 0.26146 0.26836 0.27722 Eigenvalues --- 0.28412 0.29059 0.29135 0.30924 0.33603 Eigenvalues --- 0.33701 0.33721 0.33729 0.33932 0.33953 Eigenvalues --- 0.33995 0.34003 0.34075 0.34173 0.34320 Eigenvalues --- 0.34480 1.03197 RFO step: Lambda=-1.95342273D-02 EMin= 3.30680149D-03 Quartic linear search produced a step of -0.20018. Iteration 1 RMS(Cart)= 0.05287038 RMS(Int)= 0.00374892 Iteration 2 RMS(Cart)= 0.00278657 RMS(Int)= 0.00228262 Iteration 3 RMS(Cart)= 0.00000952 RMS(Int)= 0.00228261 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00228261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88046 0.00621 0.00790 0.01547 0.02432 2.90479 R2 2.88147 0.00705 0.00810 0.01580 0.02485 2.90632 R3 2.08126 -0.00066 -0.00005 -0.00118 -0.00123 2.08003 R4 2.07253 0.00078 0.00043 0.00130 0.00173 2.07426 R5 2.89470 -0.00052 0.00317 -0.00484 -0.00179 2.89291 R6 2.07500 -0.00149 -0.00006 -0.00383 -0.00389 2.07111 R7 2.07808 -0.00148 -0.00036 -0.00253 -0.00288 2.07520 R8 2.91260 0.01294 0.04949 -0.00501 0.04354 2.95614 R9 2.06706 0.00440 -0.00086 0.01028 0.00942 2.07648 R10 2.07229 -0.00005 0.00082 -0.00078 0.00004 2.07233 R11 2.94819 0.01259 0.05573 -0.00919 0.04559 2.99378 R12 3.12382 0.09613 -0.02440 0.11921 0.09481 3.21863 R13 2.04500 0.00852 0.01685 -0.01023 0.00661 2.05161 R14 2.90213 0.00077 0.00341 -0.00427 -0.00073 2.90140 R15 2.07490 0.00248 -0.00250 0.00758 0.00508 2.07998 R16 2.88488 0.00362 0.00065 0.00768 0.00833 2.89320 R17 2.08134 -0.00204 -0.00071 -0.00330 -0.00401 2.07732 R18 2.07827 -0.00189 -0.00038 -0.00440 -0.00478 2.07349 R19 2.07359 -0.00213 -0.00059 -0.00460 -0.00519 2.06840 R20 2.06976 0.00144 0.00103 0.00279 0.00381 2.07357 R21 2.07594 -0.00139 -0.00034 -0.00249 -0.00282 2.07311 A1 1.93086 0.00304 0.01768 0.00301 0.02235 1.95321 A2 1.91557 -0.00186 -0.01126 0.00124 -0.01034 1.90523 A3 1.92601 -0.00013 0.00143 -0.00303 -0.00199 1.92402 A4 1.91457 -0.00112 -0.01035 0.00314 -0.00767 1.90690 A5 1.92224 -0.00078 0.00054 -0.00436 -0.00404 1.91819 A6 1.85308 0.00070 0.00028 -0.00010 0.00042 1.85350 A7 1.94061 -0.00060 -0.00716 0.00916 0.00419 1.94480 A8 1.91375 0.00009 0.00996 -0.01046 -0.00150 1.91224 A9 1.90430 0.00307 -0.00206 0.02240 0.02022 1.92452 A10 1.90803 0.00044 0.00303 -0.00774 -0.00517 1.90286 A11 1.93531 -0.00272 -0.00194 -0.01330 -0.01608 1.91923 A12 1.86007 -0.00025 -0.00161 -0.00060 -0.00202 1.85804 A13 1.98766 -0.00170 -0.01965 0.01345 -0.00635 1.98130 A14 1.98153 -0.00915 -0.01712 -0.04726 -0.06496 1.91657 A15 1.89758 0.00526 0.01653 0.01976 0.03688 1.93446 A16 1.77575 0.01081 0.03885 0.01592 0.05431 1.83006 A17 1.91813 -0.00309 -0.01313 0.01373 0.00038 1.91852 A18 1.89929 -0.00226 -0.00437 -0.01686 -0.02178 1.87751 A19 1.88582 -0.00229 -0.03210 0.04416 0.02046 1.90628 A20 1.86957 0.00879 0.05689 0.00098 0.06007 1.92964 A21 1.90563 -0.00205 -0.05930 0.04227 -0.00503 1.90060 A22 1.88581 0.01255 0.06885 0.01044 0.08069 1.96650 A23 1.89307 -0.00269 -0.06128 0.04143 -0.00839 1.88469 A24 2.01995 -0.01362 -0.00561 -0.12972 -0.14555 1.87440 A25 1.95655 -0.00138 -0.01773 0.01863 -0.00014 1.95641 A26 1.75540 0.00513 0.02910 -0.00429 0.02481 1.78020 A27 1.94781 -0.00067 -0.00184 0.02079 0.01851 1.96632 A28 1.93472 -0.00408 -0.01150 -0.03332 -0.04520 1.88952 A29 1.92799 0.00475 0.01459 0.02077 0.03476 1.96274 A30 1.93562 -0.00414 -0.01197 -0.02662 -0.03832 1.89729 A31 1.96753 -0.00096 -0.00599 0.00005 -0.00369 1.96385 A32 1.90226 0.00211 -0.00206 0.01780 0.01555 1.91780 A33 1.91152 0.00091 0.00924 -0.00460 0.00352 1.91504 A34 1.92176 -0.00181 -0.00083 -0.01027 -0.01207 1.90968 A35 1.90256 0.00010 0.00129 -0.00293 -0.00194 1.90063 A36 1.85481 -0.00030 -0.00143 -0.00011 -0.00132 1.85350 A37 1.92902 0.00145 0.00858 -0.00189 0.00664 1.93566 A38 1.95444 -0.00043 -0.00737 0.00641 -0.00096 1.95348 A39 1.94139 -0.00129 -0.00293 -0.00261 -0.00551 1.93588 A40 1.88156 -0.00030 0.00083 -0.00170 -0.00095 1.88061 A41 1.88222 -0.00028 -0.00312 0.00139 -0.00174 1.88048 A42 1.87221 0.00086 0.00413 -0.00173 0.00247 1.87469 D1 -0.94558 0.00000 0.00681 -0.00230 0.00365 -0.94193 D2 1.16649 0.00023 0.01245 -0.01303 -0.00112 1.16537 D3 -3.08556 0.00174 0.01498 -0.00687 0.00724 -3.07831 D4 1.16955 -0.00065 -0.00282 0.00439 0.00161 1.17116 D5 -3.00157 -0.00043 0.00281 -0.00634 -0.00316 -3.00473 D6 -0.97043 0.00108 0.00535 -0.00019 0.00520 -0.96523 D7 -3.07732 -0.00098 -0.00819 0.00322 -0.00512 -3.08244 D8 -0.96525 -0.00075 -0.00256 -0.00750 -0.00989 -0.97514 D9 1.06589 0.00076 -0.00002 -0.00135 -0.00153 1.06436 D10 0.95601 -0.00076 -0.00964 0.00133 -0.00717 0.94884 D11 3.09534 -0.00220 -0.01595 0.00100 -0.01399 3.08135 D12 -1.16542 -0.00088 -0.01368 0.00830 -0.00471 -1.17012 D13 -1.15971 0.00033 0.00051 -0.00422 -0.00357 -1.16328 D14 0.97962 -0.00111 -0.00580 -0.00455 -0.01039 0.96923 D15 3.00205 0.00021 -0.00354 0.00275 -0.00111 3.00094 D16 3.08996 0.00059 0.00575 -0.00341 0.00270 3.09266 D17 -1.05390 -0.00085 -0.00056 -0.00374 -0.00412 -1.05802 D18 0.96853 0.00047 0.00171 0.00356 0.00516 0.97370 D19 0.98603 0.00183 0.02589 -0.05230 -0.02749 0.95854 D20 -1.03550 -0.00458 0.00122 -0.04913 -0.04799 -1.08349 D21 3.13103 0.00059 0.00716 -0.01051 -0.00334 3.12769 D22 -1.12939 0.00181 0.01613 -0.03997 -0.02486 -1.15425 D23 3.13227 -0.00460 -0.00855 -0.03680 -0.04536 3.08691 D24 1.01561 0.00057 -0.00261 0.00182 -0.00070 1.01490 D25 3.10801 0.00345 0.01741 -0.02666 -0.01005 3.09797 D26 1.08649 -0.00296 -0.00727 -0.02349 -0.03055 1.05594 D27 -1.03017 0.00221 -0.00132 0.01512 0.01410 -1.01607 D28 -0.95607 -0.00472 -0.05649 0.08379 0.02426 -0.93181 D29 1.07182 0.01328 0.05356 0.11871 0.16974 1.24155 D30 -3.01173 0.00092 0.03610 -0.01394 0.02552 -2.98621 D31 1.18286 -0.00962 -0.06442 0.04396 -0.02275 1.16011 D32 -3.07244 0.00838 0.04563 0.07887 0.12273 -2.94971 D33 -0.87280 -0.00398 0.02817 -0.05377 -0.02148 -0.89429 D34 -3.08980 -0.00804 -0.05606 0.03821 -0.01978 -3.10957 D35 -1.06191 0.00996 0.05399 0.07313 0.12571 -0.93621 D36 1.13772 -0.00240 0.03653 -0.05952 -0.01851 1.11922 D37 0.93298 0.00429 0.05298 -0.07440 -0.01874 0.91424 D38 -1.12331 0.00675 0.05933 -0.04128 0.02004 -1.10327 D39 3.10624 0.00901 0.05754 -0.01692 0.04276 -3.13419 D40 -1.08430 -0.01131 -0.05203 -0.10379 -0.15309 -1.23739 D41 -3.14059 -0.00886 -0.04568 -0.07067 -0.11432 3.02828 D42 1.08896 -0.00660 -0.04746 -0.04632 -0.09159 0.99736 D43 2.99669 -0.00089 -0.03736 0.02307 -0.01807 2.97862 D44 0.94040 0.00156 -0.03102 0.05619 0.02070 0.96110 D45 -1.11324 0.00382 -0.03280 0.08055 0.04343 -1.06981 D46 -0.96939 -0.00082 -0.01917 0.04361 0.02545 -0.94394 D47 -3.09775 -0.00156 -0.01201 0.02809 0.01672 -3.08103 D48 1.15711 -0.00023 -0.01055 0.03571 0.02612 1.18322 D49 0.97684 0.00226 -0.00037 0.02944 0.02925 1.00608 D50 -1.15152 0.00152 0.00679 0.01392 0.02051 -1.13101 D51 3.10333 0.00285 0.00825 0.02155 0.02991 3.13324 D52 3.12958 -0.00253 -0.01396 -0.01323 -0.02698 3.10260 D53 1.00123 -0.00328 -0.00680 -0.02874 -0.03572 0.96551 D54 -1.02711 -0.00195 -0.00534 -0.02112 -0.02632 -1.05342 D55 -1.10961 0.00037 0.01274 -0.02940 -0.01710 -1.12671 D56 0.98851 0.00069 0.01456 -0.02856 -0.01439 0.97412 D57 3.08324 0.00060 0.01297 -0.02819 -0.01568 3.06757 D58 1.07955 0.00164 -0.00110 0.02591 0.02517 1.10472 D59 -3.10552 0.00196 0.00071 0.02675 0.02788 -3.07764 D60 -1.01078 0.00187 -0.00088 0.02711 0.02659 -0.98419 D61 -3.05141 -0.00312 -0.01443 -0.02065 -0.03505 -3.08645 D62 -0.95329 -0.00280 -0.01262 -0.01981 -0.03234 -0.98562 D63 1.14145 -0.00289 -0.01421 -0.01945 -0.03363 1.10782 Item Value Threshold Converged? Maximum Force 0.096127 0.000450 NO RMS Force 0.009649 0.000300 NO Maximum Displacement 0.306634 0.001800 NO RMS Displacement 0.052848 0.001200 NO Predicted change in Energy=-1.527521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022445 -0.003919 0.004886 2 6 0 0.037983 -0.043414 1.541447 3 6 0 1.468274 -0.027082 2.086916 4 6 0 2.319888 1.178930 1.569817 5 6 0 2.270519 1.211518 -0.013317 6 6 0 0.831173 1.182161 -0.546927 7 1 0 0.849373 1.143465 -1.645367 8 1 0 0.334674 2.124106 -0.282029 9 1 0 2.755607 0.259337 -0.277011 10 6 0 3.090467 2.360863 -0.605522 11 1 0 2.670050 3.329505 -0.317388 12 1 0 4.134379 2.335642 -0.268399 13 1 0 3.098166 2.312418 -1.701468 14 17 0 1.784388 2.634646 2.273460 15 1 0 3.353115 1.034131 1.870065 16 1 0 2.007928 -0.920661 1.743827 17 1 0 1.467749 -0.041257 3.183454 18 1 0 -0.504911 0.822904 1.936332 19 1 0 -0.491580 -0.934328 1.904437 20 1 0 0.443610 -0.943174 -0.384939 21 1 0 -1.010487 0.044539 -0.363272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537146 0.000000 3 C 2.534918 1.530862 0.000000 4 C 3.020990 2.588826 1.564322 0.000000 5 C 2.555671 2.996058 2.566848 1.584239 0.000000 6 C 1.537961 2.548036 2.967372 2.587834 1.535356 7 H 2.173393 3.496115 3.960197 3.535687 2.165150 8 H 2.169861 2.848022 3.394784 2.874677 2.156970 9 H 2.760244 3.283890 2.706920 2.108620 1.100679 10 C 3.921421 4.439333 3.947533 2.592847 1.531017 11 H 4.269120 4.664722 4.300188 2.882556 2.176684 12 H 4.738801 5.071086 4.270608 2.830088 2.191506 13 H 4.211546 5.042932 4.741483 3.548495 2.178723 14 Cl 3.900371 3.279906 2.686917 1.703227 2.736963 15 H 3.955983 3.501313 2.173896 1.085667 2.179588 16 H 2.794007 2.165919 1.098827 2.129761 2.775373 17 H 3.491932 2.177252 1.096629 2.195181 3.526078 18 H 2.166155 1.095982 2.153744 2.870641 3.413967 19 H 2.176735 1.098147 2.167354 3.533013 3.988938 20 H 1.100702 2.164501 2.828291 3.441630 2.849280 21 H 1.097651 2.176000 3.486088 4.014359 3.499902 6 7 8 9 10 6 C 0.000000 7 H 1.099272 0.000000 8 H 1.097243 1.756491 0.000000 9 H 2.151256 2.507550 3.055864 0.000000 10 C 2.548956 2.754239 2.784797 2.153244 0.000000 11 H 2.836414 3.139612 2.628350 3.071625 1.094550 12 H 3.509881 3.756141 3.805614 2.492415 1.097288 13 H 2.783829 2.535088 3.112420 2.522214 1.097043 14 Cl 3.312539 4.295938 2.982088 3.618047 3.173222 15 H 3.496276 4.317283 3.864006 2.359504 2.820945 16 H 3.324780 4.133945 4.021751 2.456666 4.178484 17 H 3.977150 5.010336 4.240546 3.704559 4.770716 18 H 2.842668 3.842579 2.705394 3.980889 4.664020 19 H 3.498341 4.326256 3.849331 4.089960 5.476243 20 H 2.166448 2.471313 3.070939 2.608258 4.239241 21 H 2.172470 2.512068 2.478035 3.773201 4.716128 11 12 13 14 15 11 H 0.000000 12 H 1.770430 0.000000 13 H 1.770149 1.768605 0.000000 14 Cl 2.824840 3.474609 4.198797 0.000000 15 H 3.243496 2.622466 3.801955 2.277121 0.000000 16 H 4.769793 4.378854 4.848863 3.601485 2.376274 17 H 5.006342 4.967480 5.662200 2.844083 2.536938 18 H 4.630625 5.354646 5.332393 2.938870 3.864373 19 H 5.754362 6.067406 6.035743 4.248975 4.319455 20 H 4.818442 4.938218 4.402135 4.654629 4.178516 21 H 4.933504 5.632744 4.880070 4.633826 5.000811 16 17 18 19 20 16 H 0.000000 17 H 1.771347 0.000000 18 H 3.064546 2.488670 0.000000 19 H 2.504699 2.504482 1.757573 0.000000 20 H 2.641826 3.820438 3.067088 2.473035 0.000000 21 H 3.805562 4.327618 2.479846 2.523876 1.757967 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967029 0.861258 -0.349221 2 6 0 1.946089 -0.662982 -0.151546 3 6 0 0.955657 -1.071604 0.941894 4 6 0 -0.495323 -0.539112 0.700622 5 6 0 -0.445273 1.028604 0.477970 6 6 0 0.560570 1.425250 -0.612107 7 1 0 0.605182 2.521065 -0.686924 8 1 0 0.193242 1.066947 -1.581969 9 1 0 -0.062727 1.385162 1.446484 10 6 0 -1.831141 1.635693 0.243817 11 1 0 -2.270070 1.260076 -0.685857 12 1 0 -2.525032 1.399999 1.060522 13 1 0 -1.772319 2.728539 0.168127 14 17 0 -1.226879 -1.363609 -0.597844 15 1 0 -1.092798 -0.733025 1.586113 16 1 0 1.260208 -0.633975 1.902701 17 1 0 0.938202 -2.161158 1.065030 18 1 0 1.662508 -1.151018 -1.091002 19 1 0 2.951341 -1.028088 0.097635 20 1 0 2.386384 1.336546 0.550661 21 1 0 2.637166 1.127650 -1.176742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231894 1.6529773 1.1361972 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.8994441893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.90D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995918 0.008427 -0.012210 0.089036 Ang= 10.36 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.785313864 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0056 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 -0.000353263 -0.000234149 -0.000121044 2 6 -0.000149606 0.001274107 -0.002225892 3 6 0.010038067 0.003881674 -0.003666465 4 6 -0.002730684 -0.049454140 -0.033383689 5 6 0.005170612 -0.002260735 0.013439551 6 6 -0.001085230 -0.000790834 0.000980423 7 1 0.000861526 -0.000024473 0.000940506 8 1 -0.000839383 0.000805739 0.000426268 9 1 0.000028804 0.000100849 -0.003583415 10 6 0.000813464 -0.000003515 -0.000766358 11 1 0.000004370 0.000486082 -0.000217354 12 1 -0.000569747 -0.000408842 0.000736910 13 1 -0.000551362 -0.000658730 0.000440054 14 17 -0.016288990 0.048750282 0.023518800 15 1 0.005633661 -0.000776352 0.001676820 16 1 -0.001645553 -0.002714976 0.001694425 17 1 0.001124437 0.000392376 -0.000682552 18 1 -0.001050550 0.000934335 0.000294448 19 1 0.001147571 0.000271307 0.000070169 20 1 0.000343319 0.000291047 0.000116357 21 1 0.000098538 0.000138949 0.000312040 ------------------------------------------------------------------- Cartesian Forces: Max 0.049454140 RMS 0.010681014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056503442 RMS 0.005286608 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.57D-02 DEPred=-1.53D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 4.0363D+00 1.3285D+00 Trust test= 1.03D+00 RLast= 4.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00454 0.00503 0.00631 0.01792 Eigenvalues --- 0.01978 0.03262 0.03621 0.04021 0.04316 Eigenvalues --- 0.04755 0.04781 0.04891 0.05274 0.05399 Eigenvalues --- 0.05508 0.05549 0.05654 0.06271 0.06527 Eigenvalues --- 0.07550 0.08004 0.08151 0.08213 0.08292 Eigenvalues --- 0.08493 0.09728 0.09970 0.12123 0.13197 Eigenvalues --- 0.15601 0.15939 0.16005 0.16020 0.17203 Eigenvalues --- 0.18056 0.21932 0.26903 0.27015 0.27765 Eigenvalues --- 0.28453 0.29073 0.29133 0.31978 0.33634 Eigenvalues --- 0.33710 0.33727 0.33837 0.33942 0.33978 Eigenvalues --- 0.34002 0.34039 0.34078 0.34175 0.34390 Eigenvalues --- 0.34479 0.73219 RFO step: Lambda=-6.34879538D-03 EMin= 3.30682645D-03 Quartic linear search produced a step of 0.36344. Iteration 1 RMS(Cart)= 0.02912820 RMS(Int)= 0.00108332 Iteration 2 RMS(Cart)= 0.00111839 RMS(Int)= 0.00044199 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00044199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90479 -0.00198 0.00884 -0.00746 0.00104 2.90582 R2 2.90632 -0.00158 0.00903 -0.00684 0.00195 2.90827 R3 2.08003 -0.00016 -0.00045 -0.00012 -0.00057 2.07946 R4 2.07426 -0.00019 0.00063 -0.00088 -0.00026 2.07400 R5 2.89291 0.00063 -0.00065 0.00196 0.00124 2.89415 R6 2.07111 0.00137 -0.00141 0.00489 0.00347 2.07458 R7 2.07520 -0.00075 -0.00105 -0.00122 -0.00227 2.07293 R8 2.95614 -0.00831 0.01582 -0.04744 -0.03138 2.92476 R9 2.07648 0.00087 0.00342 0.00097 0.00440 2.08088 R10 2.07233 -0.00069 0.00001 -0.00207 -0.00205 2.07027 R11 2.99378 -0.01091 0.01657 -0.06182 -0.04490 2.94888 R12 3.21863 0.05650 0.03446 0.07143 0.10589 3.32452 R13 2.05161 0.00593 0.00240 0.08432 0.08672 2.13833 R14 2.90140 0.00003 -0.00026 -0.00181 -0.00201 2.89939 R15 2.07998 0.00078 0.00185 0.00201 0.00385 2.08384 R16 2.89320 -0.00068 0.00303 -0.00228 0.00075 2.89395 R17 2.07732 -0.00092 -0.00146 -0.00164 -0.00310 2.07423 R18 2.07349 0.00117 -0.00174 0.00441 0.00267 2.07616 R19 2.06840 0.00037 -0.00189 0.00204 0.00015 2.06855 R20 2.07357 -0.00030 0.00139 -0.00200 -0.00061 2.07296 R21 2.07311 -0.00042 -0.00103 0.00000 -0.00103 2.07209 A1 1.95321 -0.00258 0.00812 -0.01684 -0.00863 1.94458 A2 1.90523 0.00076 -0.00376 0.00937 0.00551 1.91074 A3 1.92402 0.00071 -0.00072 -0.00178 -0.00248 1.92154 A4 1.90690 0.00075 -0.00279 0.00473 0.00173 1.90863 A5 1.91819 0.00072 -0.00147 0.00270 0.00135 1.91954 A6 1.85350 -0.00022 0.00015 0.00304 0.00320 1.85670 A7 1.94480 0.00015 0.00152 0.00663 0.00760 1.95240 A8 1.91224 -0.00064 -0.00055 -0.00776 -0.00789 1.90435 A9 1.92452 0.00071 0.00735 0.00257 0.00990 1.93442 A10 1.90286 0.00072 -0.00188 0.00340 0.00147 1.90433 A11 1.91923 -0.00105 -0.00584 -0.00753 -0.01305 1.90619 A12 1.85804 0.00011 -0.00074 0.00246 0.00159 1.85963 A13 1.98130 -0.00183 -0.00231 -0.00277 -0.00534 1.97596 A14 1.91657 -0.00061 -0.02361 0.00411 -0.01936 1.89721 A15 1.93446 0.00107 0.01340 -0.00527 0.00824 1.94270 A16 1.83006 0.00294 0.01974 0.01719 0.03723 1.86729 A17 1.91852 -0.00057 0.00014 -0.00257 -0.00267 1.91584 A18 1.87751 -0.00091 -0.00792 -0.00997 -0.01802 1.85949 A19 1.90628 0.00316 0.00743 0.04476 0.05120 1.95747 A20 1.92964 0.00057 0.02183 -0.02205 -0.00279 1.92685 A21 1.90060 -0.00179 -0.00183 0.01648 0.01350 1.91410 A22 1.96650 -0.00048 0.02933 -0.03207 -0.00495 1.96155 A23 1.88469 -0.00160 -0.00305 0.01551 0.01118 1.89587 A24 1.87440 -0.00007 -0.05290 -0.02148 -0.07337 1.80103 A25 1.95641 -0.00098 -0.00005 -0.00276 -0.00297 1.95343 A26 1.78020 0.00185 0.00902 0.01837 0.02780 1.80801 A27 1.96632 -0.00014 0.00673 0.00564 0.01175 1.97806 A28 1.88952 -0.00030 -0.01643 -0.00445 -0.02105 1.86847 A29 1.96274 0.00073 0.01263 -0.00493 0.00753 1.97028 A30 1.89729 -0.00110 -0.01393 -0.01062 -0.02467 1.87263 A31 1.96385 0.00013 -0.00134 0.00337 0.00139 1.96524 A32 1.91780 0.00043 0.00565 0.00374 0.00931 1.92711 A33 1.91504 -0.00036 0.00128 -0.00719 -0.00546 1.90959 A34 1.90968 -0.00071 -0.00439 -0.00884 -0.01291 1.89678 A35 1.90063 0.00032 -0.00070 0.00411 0.00350 1.90412 A36 1.85350 0.00018 -0.00048 0.00488 0.00427 1.85777 A37 1.93566 0.00088 0.00241 0.00268 0.00511 1.94077 A38 1.95348 -0.00110 -0.00035 -0.00525 -0.00561 1.94787 A39 1.93588 -0.00112 -0.00200 -0.00493 -0.00694 1.92894 A40 1.88061 0.00015 -0.00035 0.00082 0.00048 1.88109 A41 1.88048 0.00018 -0.00063 0.00358 0.00296 1.88344 A42 1.87469 0.00108 0.00090 0.00359 0.00446 1.87914 D1 -0.94193 -0.00065 0.00133 -0.01055 -0.00872 -0.95064 D2 1.16537 -0.00008 -0.00041 -0.00718 -0.00727 1.15810 D3 -3.07831 0.00009 0.00263 -0.00730 -0.00428 -3.08259 D4 1.17116 -0.00086 0.00058 -0.00916 -0.00842 1.16274 D5 -3.00473 -0.00029 -0.00115 -0.00579 -0.00697 -3.01170 D6 -0.96523 -0.00012 0.00189 -0.00591 -0.00398 -0.96921 D7 -3.08244 -0.00029 -0.00186 -0.00104 -0.00275 -3.08519 D8 -0.97514 0.00029 -0.00359 0.00233 -0.00131 -0.97645 D9 1.06436 0.00045 -0.00056 0.00222 0.00169 1.06604 D10 0.94884 0.00026 -0.00261 0.01708 0.01426 0.96310 D11 3.08135 -0.00025 -0.00509 0.01075 0.00533 3.08668 D12 -1.17012 0.00002 -0.00171 0.01464 0.01272 -1.15740 D13 -1.16328 0.00047 -0.00130 0.01302 0.01177 -1.15151 D14 0.96923 -0.00004 -0.00378 0.00669 0.00283 0.97206 D15 3.00094 0.00023 -0.00040 0.01058 0.01022 3.01116 D16 3.09266 -0.00010 0.00098 0.00510 0.00614 3.09880 D17 -1.05802 -0.00061 -0.00150 -0.00123 -0.00279 -1.06081 D18 0.97370 -0.00035 0.00188 0.00266 0.00459 0.97829 D19 0.95854 0.00069 -0.00999 -0.02950 -0.03900 0.91954 D20 -1.08349 -0.00145 -0.01744 -0.05215 -0.06936 -1.15285 D21 3.12769 -0.00061 -0.00121 -0.03916 -0.04015 3.08754 D22 -1.15425 0.00091 -0.00903 -0.02630 -0.03497 -1.18922 D23 3.08691 -0.00123 -0.01649 -0.04896 -0.06533 3.02158 D24 1.01490 -0.00039 -0.00026 -0.03596 -0.03612 0.97878 D25 3.09797 0.00096 -0.00365 -0.02697 -0.03040 3.06757 D26 1.05594 -0.00118 -0.01110 -0.04962 -0.06075 0.99519 D27 -1.01607 -0.00034 0.00513 -0.03663 -0.03155 -1.04761 D28 -0.93181 -0.00161 0.00882 0.04554 0.05435 -0.87746 D29 1.24155 0.00037 0.06169 0.02102 0.08309 1.32464 D30 -2.98621 -0.00047 0.00928 -0.00806 0.00072 -2.98549 D31 1.16011 -0.00145 -0.00827 0.06029 0.05203 1.21214 D32 -2.94971 0.00053 0.04460 0.03576 0.08076 -2.86895 D33 -0.89429 -0.00030 -0.00781 0.00668 -0.00160 -0.89589 D34 -3.10957 -0.00122 -0.00719 0.05657 0.04954 -3.06003 D35 -0.93621 0.00076 0.04569 0.03205 0.07828 -0.85793 D36 1.11922 -0.00008 -0.00673 0.00297 -0.00409 1.11513 D37 0.91424 0.00171 -0.00681 -0.03625 -0.04316 0.87108 D38 -1.10327 0.00146 0.00728 -0.04004 -0.03272 -1.13599 D39 -3.13419 0.00176 0.01554 -0.04061 -0.02527 3.12372 D40 -1.23739 -0.00100 -0.05564 -0.01835 -0.07466 -1.31205 D41 3.02828 -0.00124 -0.04155 -0.02214 -0.06422 2.96406 D42 0.99736 -0.00094 -0.03329 -0.02271 -0.05677 0.94059 D43 2.97862 0.00042 -0.00657 0.01721 0.01098 2.98960 D44 0.96110 0.00017 0.00752 0.01342 0.02142 0.98253 D45 -1.06981 0.00047 0.01578 0.01285 0.02887 -1.04094 D46 -0.94394 -0.00057 0.00925 0.01266 0.02134 -0.92260 D47 -3.08103 -0.00071 0.00608 0.01190 0.01772 -3.06330 D48 1.18322 -0.00072 0.00949 0.00865 0.01779 1.20101 D49 1.00608 0.00096 0.01063 0.03070 0.04105 1.04713 D50 -1.13101 0.00082 0.00746 0.02993 0.03743 -1.09357 D51 3.13324 0.00081 0.01087 0.02668 0.03750 -3.11245 D52 3.10260 -0.00017 -0.00981 0.01141 0.00126 3.10386 D53 0.96551 -0.00030 -0.01298 0.01065 -0.00235 0.96316 D54 -1.05342 -0.00031 -0.00956 0.00739 -0.00229 -1.05571 D55 -1.12671 0.00067 -0.00621 -0.01220 -0.01869 -1.14540 D56 0.97412 0.00072 -0.00523 -0.01287 -0.01838 0.95574 D57 3.06757 0.00059 -0.00570 -0.01522 -0.02118 3.04639 D58 1.10472 -0.00018 0.00915 -0.01541 -0.00610 1.09862 D59 -3.07764 -0.00013 0.01013 -0.01608 -0.00579 -3.08343 D60 -0.98419 -0.00026 0.00966 -0.01843 -0.00859 -0.99278 D61 -3.08645 -0.00084 -0.01274 -0.03119 -0.04382 -3.13028 D62 -0.98562 -0.00078 -0.01175 -0.03186 -0.04352 -1.02914 D63 1.10782 -0.00092 -0.01222 -0.03421 -0.04631 1.06151 Item Value Threshold Converged? Maximum Force 0.056503 0.000450 NO RMS Force 0.005287 0.000300 NO Maximum Displacement 0.132037 0.001800 NO RMS Displacement 0.029141 0.001200 NO Predicted change in Energy=-3.801868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025591 -0.017676 -0.003743 2 6 0 0.035144 -0.046295 1.533655 3 6 0 1.459584 -0.021907 2.095720 4 6 0 2.315301 1.141342 1.538914 5 6 0 2.265466 1.215245 -0.019017 6 6 0 0.825895 1.178673 -0.548496 7 1 0 0.855389 1.152008 -1.645409 8 1 0 0.317957 2.113301 -0.273695 9 1 0 2.751494 0.278410 -0.338557 10 6 0 3.083771 2.373065 -0.597857 11 1 0 2.660939 3.340269 -0.308131 12 1 0 4.124238 2.345097 -0.251475 13 1 0 3.096299 2.324971 -1.693231 14 17 0 1.853053 2.660141 2.296925 15 1 0 3.392265 1.009655 1.860205 16 1 0 1.966517 -0.957867 1.813698 17 1 0 1.454957 0.012598 3.190709 18 1 0 -0.515783 0.824306 1.912786 19 1 0 -0.486564 -0.934574 1.910580 20 1 0 0.458200 -0.952506 -0.390815 21 1 0 -1.006904 0.022073 -0.373761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537694 0.000000 3 C 2.542459 1.531516 0.000000 4 C 2.994309 2.570919 1.547719 0.000000 5 C 2.556827 2.996099 2.579168 1.560479 0.000000 6 C 1.538991 2.541886 2.972345 2.564567 1.534291 7 H 2.179860 3.495022 3.967263 3.503051 2.153478 8 H 2.167814 2.830257 3.387706 2.866991 2.159666 9 H 2.762302 3.314992 2.772171 2.111827 1.102719 10 C 3.926968 4.437429 3.953383 2.583308 1.531414 11 H 4.279429 4.664311 4.304182 2.892460 2.180760 12 H 4.737402 5.062227 4.267601 2.815453 2.187610 13 H 4.215639 5.040473 4.747928 3.529546 2.173653 14 Cl 3.975348 3.348458 2.718213 1.759263 2.760688 15 H 3.982990 3.534393 2.203372 1.131557 2.200777 16 H 2.820327 2.153971 1.101154 2.145654 2.858431 17 H 3.499790 2.182926 1.095542 2.177770 3.522162 18 H 2.162199 1.097819 2.156760 2.873208 3.408818 19 H 2.183493 1.096946 2.157482 3.506851 3.989829 20 H 1.100400 2.168820 2.837541 3.399540 2.846680 21 H 1.097515 2.174574 3.490535 3.993511 3.501129 6 7 8 9 10 6 C 0.000000 7 H 1.097633 0.000000 8 H 1.098657 1.759124 0.000000 9 H 2.135996 2.462976 3.048465 0.000000 10 C 2.554802 2.748460 2.796835 2.136639 0.000000 11 H 2.845639 3.136369 2.645034 3.063350 1.094629 12 H 3.511102 3.748585 3.813397 2.482580 1.096965 13 H 2.789113 2.529784 3.127151 2.478396 1.096501 14 Cl 3.368415 4.337256 3.043623 3.664097 3.158614 15 H 3.523729 4.329588 3.901658 2.404134 2.827742 16 H 3.383161 4.201380 4.062885 2.603223 4.261333 17 H 3.967002 5.004575 4.208066 3.769269 4.751639 18 H 2.825524 3.827303 2.671578 4.005203 4.653899 19 H 3.497916 4.335864 3.835082 4.124920 5.475402 20 H 2.168406 2.482085 3.071247 2.603283 4.242159 21 H 2.174260 2.522296 2.477600 3.767294 4.723453 11 12 13 14 15 11 H 0.000000 12 H 1.770542 0.000000 13 H 1.771686 1.770797 0.000000 14 Cl 2.810973 3.428101 4.192773 0.000000 15 H 3.266233 2.603533 3.800599 2.298696 0.000000 16 H 4.843382 4.453119 4.934772 3.651899 2.430239 17 H 4.976914 4.941078 5.647472 2.822555 2.552945 18 H 4.621050 5.341032 5.320008 3.021463 3.912794 19 H 5.753585 6.057245 6.037300 4.306396 4.339110 20 H 4.825642 4.932893 4.404283 4.713892 4.186395 21 H 4.946494 5.633827 4.886780 4.719250 5.031760 16 17 18 19 20 16 H 0.000000 17 H 1.760584 0.000000 18 H 3.057413 2.485110 0.000000 19 H 2.455104 2.511049 1.759124 0.000000 20 H 2.671128 3.840868 3.067944 2.487834 0.000000 21 H 3.819227 4.332008 2.472463 2.530641 1.759723 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 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 2.034754 0.755128 -0.341757 2 6 0 1.918647 -0.768600 -0.170657 3 6 0 0.903566 -1.145198 0.912545 4 6 0 -0.480908 -0.484450 0.707421 5 6 0 -0.369756 1.054520 0.474368 6 6 0 0.661657 1.396875 -0.608697 7 1 0 0.755182 2.488656 -0.672467 8 1 0 0.284350 1.059597 -1.583853 9 1 0 0.027594 1.433392 1.430693 10 6 0 -1.723404 1.732372 0.243326 11 1 0 -2.182821 1.391092 -0.689775 12 1 0 -2.425479 1.520952 1.059246 13 1 0 -1.602830 2.820475 0.181629 14 17 0 -1.362556 -1.295339 -0.581051 15 1 0 -1.128332 -0.666325 1.617468 16 1 0 1.283143 -0.800884 1.887178 17 1 0 0.787827 -2.231913 0.989139 18 1 0 1.608529 -1.214810 -1.124559 19 1 0 2.892190 -1.208556 0.078227 20 1 0 2.471966 1.194200 0.567607 21 1 0 2.724803 0.991002 -1.161962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0347488 1.6185098 1.1163500 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.5930098621 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.83D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999487 -0.001413 -0.004461 0.031685 Ang= -3.67 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.789560200 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0057 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 0.001095133 0.000094130 0.000415033 2 6 -0.001866486 0.002948493 -0.000030572 3 6 0.005995433 -0.000479924 -0.004367500 4 6 0.026371713 -0.026404139 -0.007981673 5 6 0.003707316 -0.004833541 0.006616271 6 6 -0.002454371 0.001386072 0.000688454 7 1 -0.000639551 -0.000286240 -0.000048008 8 1 -0.000295356 0.000294508 -0.000028085 9 1 -0.000138699 -0.000354274 0.000331926 10 6 -0.000279556 0.000886235 -0.000143310 11 1 0.000083319 0.000139724 -0.000299422 12 1 -0.000403181 -0.000266150 0.000444828 13 1 -0.000244631 -0.000445963 0.000219252 14 17 -0.011510609 0.026819774 0.012508592 15 1 -0.019890537 -0.001120896 -0.007656996 16 1 0.000669853 0.000794974 -0.000136572 17 1 -0.000070850 0.000770972 -0.000339158 18 1 -0.000465159 0.000080656 0.000155923 19 1 -0.000253177 -0.000120827 -0.000644563 20 1 0.000295667 0.000035053 0.000123835 21 1 0.000293730 0.000061363 0.000171743 ------------------------------------------------------------------- Cartesian Forces: Max 0.026819774 RMS 0.006996237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031568367 RMS 0.003539266 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.25D-03 DEPred=-3.80D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.0363D+00 1.0179D+00 Trust test= 1.12D+00 RLast= 3.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00444 0.00492 0.00578 0.01767 Eigenvalues --- 0.01933 0.03080 0.03390 0.03651 0.04045 Eigenvalues --- 0.04663 0.04771 0.04807 0.05103 0.05428 Eigenvalues --- 0.05511 0.05530 0.05629 0.06596 0.07332 Eigenvalues --- 0.08122 0.08178 0.08288 0.08353 0.08458 Eigenvalues --- 0.09079 0.10307 0.11808 0.12735 0.15817 Eigenvalues --- 0.15900 0.16003 0.16007 0.16342 0.17528 Eigenvalues --- 0.18743 0.21910 0.26757 0.26987 0.27796 Eigenvalues --- 0.28483 0.29069 0.29161 0.31984 0.33634 Eigenvalues --- 0.33710 0.33727 0.33838 0.33941 0.33979 Eigenvalues --- 0.34002 0.34042 0.34084 0.34178 0.34369 Eigenvalues --- 0.34474 0.44442 RFO step: Lambda=-8.98391465D-03 EMin= 3.28087323D-03 Quartic linear search produced a step of 0.09714. Iteration 1 RMS(Cart)= 0.02935685 RMS(Int)= 0.00170420 Iteration 2 RMS(Cart)= 0.00175001 RMS(Int)= 0.00020148 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00020143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90582 -0.00215 0.00010 -0.00187 -0.00194 2.90388 R2 2.90827 -0.00225 0.00019 -0.00053 -0.00049 2.90778 R3 2.07946 0.00004 -0.00006 -0.00044 -0.00050 2.07896 R4 2.07400 -0.00033 -0.00002 -0.00100 -0.00102 2.07298 R5 2.89415 0.00163 0.00012 0.00623 0.00633 2.90047 R6 2.07458 0.00035 0.00034 0.00358 0.00392 2.07850 R7 2.07293 -0.00000 -0.00022 -0.00194 -0.00216 2.07077 R8 2.92476 -0.00569 -0.00305 -0.02926 -0.03216 2.89260 R9 2.08088 -0.00033 0.00043 0.00378 0.00420 2.08508 R10 2.07027 -0.00031 -0.00020 -0.00272 -0.00292 2.06736 R11 2.94888 -0.00649 -0.00436 -0.04159 -0.04578 2.90310 R12 3.32452 0.03157 0.01029 0.14501 0.15529 3.47982 R13 2.13833 -0.02097 0.00842 -0.22359 -0.21517 1.92317 R14 2.89939 0.00196 -0.00020 0.00526 0.00507 2.90446 R15 2.08384 0.00014 0.00037 0.00423 0.00460 2.08844 R16 2.89395 -0.00030 0.00007 0.00140 0.00147 2.89543 R17 2.07423 0.00004 -0.00030 -0.00276 -0.00306 2.07116 R18 2.07616 0.00038 0.00026 0.00277 0.00303 2.07919 R19 2.06855 0.00001 0.00001 -0.00055 -0.00053 2.06802 R20 2.07296 -0.00024 -0.00006 -0.00088 -0.00094 2.07203 R21 2.07209 -0.00020 -0.00010 -0.00144 -0.00154 2.07055 A1 1.94458 -0.00042 -0.00084 -0.00599 -0.00691 1.93766 A2 1.91074 0.00006 0.00054 0.00463 0.00514 1.91588 A3 1.92154 0.00013 -0.00024 -0.00321 -0.00339 1.91814 A4 1.90863 0.00009 0.00017 0.00130 0.00140 1.91004 A5 1.91954 0.00012 0.00013 0.00027 0.00049 1.92003 A6 1.85670 0.00005 0.00031 0.00351 0.00381 1.86051 A7 1.95240 -0.00097 0.00074 0.00066 0.00107 1.95347 A8 1.90435 0.00052 -0.00077 -0.00473 -0.00528 1.89907 A9 1.93442 -0.00041 0.00096 0.00616 0.00711 1.94153 A10 1.90433 0.00046 0.00014 0.00448 0.00462 1.90895 A11 1.90619 0.00063 -0.00127 -0.00788 -0.00894 1.89724 A12 1.85963 -0.00018 0.00015 0.00138 0.00149 1.86112 A13 1.97596 0.00021 -0.00052 -0.00790 -0.00852 1.96744 A14 1.89721 0.00126 -0.00188 -0.01507 -0.01690 1.88031 A15 1.94270 -0.00071 0.00080 0.00837 0.00919 1.95189 A16 1.86729 -0.00059 0.00362 0.03384 0.03764 1.90492 A17 1.91584 -0.00039 -0.00026 -0.00510 -0.00541 1.91044 A18 1.85949 0.00026 -0.00175 -0.01371 -0.01550 1.84399 A19 1.95747 0.00024 0.00497 0.03873 0.04342 2.00089 A20 1.92685 -0.00068 -0.00027 -0.01108 -0.01185 1.91500 A21 1.91410 -0.00117 0.00131 0.00798 0.00811 1.92221 A22 1.96155 -0.00007 -0.00048 0.00020 -0.00051 1.96104 A23 1.89587 -0.00078 0.00109 0.00932 0.00928 1.90515 A24 1.80103 0.00258 -0.00713 -0.05187 -0.05891 1.74212 A25 1.95343 0.00030 -0.00029 -0.00419 -0.00452 1.94892 A26 1.80801 -0.00021 0.00270 0.02418 0.02711 1.83512 A27 1.97806 0.00023 0.00114 0.01245 0.01343 1.99149 A28 1.86847 0.00068 -0.00205 -0.01804 -0.02021 1.84825 A29 1.97028 -0.00109 0.00073 0.00646 0.00715 1.97742 A30 1.87263 0.00022 -0.00240 -0.02268 -0.02529 1.84734 A31 1.96524 -0.00090 0.00013 -0.00265 -0.00294 1.96230 A32 1.92711 -0.00040 0.00090 0.00548 0.00638 1.93349 A33 1.90959 0.00047 -0.00053 -0.00318 -0.00347 1.90612 A34 1.89678 0.00078 -0.00125 -0.00671 -0.00776 1.88902 A35 1.90412 0.00029 0.00034 0.00453 0.00493 1.90906 A36 1.85777 -0.00018 0.00042 0.00286 0.00322 1.86098 A37 1.94077 0.00066 0.00050 0.00957 0.01010 1.95087 A38 1.94787 -0.00073 -0.00055 -0.00932 -0.00989 1.93797 A39 1.92894 -0.00069 -0.00067 -0.01066 -0.01136 1.91757 A40 1.88109 0.00009 0.00005 0.00092 0.00099 1.88208 A41 1.88344 0.00007 0.00029 0.00351 0.00383 1.88728 A42 1.87914 0.00064 0.00043 0.00656 0.00690 1.88605 D1 -0.95064 -0.00017 -0.00085 -0.01312 -0.01372 -0.96437 D2 1.15810 0.00014 -0.00071 -0.01025 -0.01080 1.14730 D3 -3.08259 -0.00001 -0.00042 -0.00783 -0.00804 -3.09064 D4 1.16274 -0.00029 -0.00082 -0.01227 -0.01302 1.14972 D5 -3.01170 0.00002 -0.00068 -0.00940 -0.01010 -3.02180 D6 -0.96921 -0.00013 -0.00039 -0.00698 -0.00735 -0.97655 D7 -3.08519 -0.00012 -0.00027 -0.00715 -0.00736 -3.09255 D8 -0.97645 0.00018 -0.00013 -0.00428 -0.00443 -0.98088 D9 1.06604 0.00003 0.00016 -0.00187 -0.00168 1.06437 D10 0.96310 -0.00002 0.00139 0.01341 0.01468 0.97778 D11 3.08668 0.00006 0.00052 0.00689 0.00723 3.09391 D12 -1.15740 -0.00012 0.00124 0.01166 0.01279 -1.14461 D13 -1.15151 0.00012 0.00114 0.01062 0.01178 -1.13974 D14 0.97206 0.00020 0.00028 0.00409 0.00433 0.97639 D15 3.01116 0.00002 0.00099 0.00887 0.00989 3.02106 D16 3.09880 -0.00006 0.00060 0.00546 0.00606 3.10486 D17 -1.06081 0.00002 -0.00027 -0.00107 -0.00139 -1.06220 D18 0.97829 -0.00016 0.00045 0.00371 0.00418 0.98247 D19 0.91954 0.00083 -0.00379 -0.02045 -0.02401 0.89552 D20 -1.15285 0.00059 -0.00674 -0.04777 -0.05439 -1.20724 D21 3.08754 -0.00009 -0.00390 -0.02670 -0.03054 3.05700 D22 -1.18922 0.00049 -0.00340 -0.01797 -0.02119 -1.21041 D23 3.02158 0.00025 -0.00635 -0.04529 -0.05157 2.97001 D24 0.97878 -0.00042 -0.00351 -0.02422 -0.02771 0.95107 D25 3.06757 0.00010 -0.00295 -0.01773 -0.02055 3.04701 D26 0.99519 -0.00014 -0.00590 -0.04505 -0.05093 0.94425 D27 -1.04761 -0.00081 -0.00306 -0.02398 -0.02708 -1.07469 D28 -0.87746 -0.00166 0.00528 0.03016 0.03567 -0.84180 D29 1.32464 -0.00210 0.00807 0.05119 0.05923 1.38386 D30 -2.98549 -0.00003 0.00007 -0.01261 -0.01274 -2.99822 D31 1.21214 -0.00037 0.00505 0.02936 0.03466 1.24679 D32 -2.86895 -0.00081 0.00785 0.05039 0.05822 -2.81073 D33 -0.89589 0.00126 -0.00016 -0.01341 -0.01375 -0.90963 D34 -3.06003 -0.00058 0.00481 0.02895 0.03402 -3.02601 D35 -0.85793 -0.00102 0.00760 0.04998 0.05758 -0.80035 D36 1.11513 0.00105 -0.00040 -0.01382 -0.01438 1.10075 D37 0.87108 0.00147 -0.00419 -0.02564 -0.03010 0.84098 D38 -1.13599 0.00066 -0.00318 -0.01610 -0.01940 -1.15539 D39 3.12372 0.00041 -0.00246 -0.00953 -0.01229 3.11143 D40 -1.31205 0.00225 -0.00725 -0.04155 -0.04899 -1.36104 D41 2.96406 0.00143 -0.00624 -0.03201 -0.03829 2.92577 D42 0.94059 0.00119 -0.00551 -0.02544 -0.03118 0.90941 D43 2.98960 -0.00037 0.00107 0.01566 0.01690 3.00650 D44 0.98253 -0.00119 0.00208 0.02520 0.02760 1.01013 D45 -1.04094 -0.00143 0.00280 0.03177 0.03471 -1.00623 D46 -0.92260 -0.00060 0.00207 0.01464 0.01646 -0.90614 D47 -3.06330 -0.00004 0.00172 0.01420 0.01579 -3.04751 D48 1.20101 -0.00040 0.00173 0.01202 0.01357 1.21458 D49 1.04713 -0.00031 0.00399 0.03109 0.03497 1.08210 D50 -1.09357 0.00025 0.00364 0.03065 0.03430 -1.05927 D51 -3.11245 -0.00012 0.00364 0.02847 0.03207 -3.08037 D52 3.10386 -0.00023 0.00012 -0.00457 -0.00455 3.09931 D53 0.96316 0.00033 -0.00023 -0.00500 -0.00522 0.95794 D54 -1.05571 -0.00004 -0.00022 -0.00718 -0.00745 -1.06316 D55 -1.14540 -0.00001 -0.00182 -0.01490 -0.01683 -1.16223 D56 0.95574 0.00007 -0.00179 -0.01351 -0.01544 0.94029 D57 3.04639 -0.00007 -0.00206 -0.01852 -0.02066 3.02572 D58 1.09862 -0.00035 -0.00059 -0.00404 -0.00462 1.09400 D59 -3.08343 -0.00028 -0.00056 -0.00265 -0.00323 -3.08666 D60 -0.99278 -0.00042 -0.00083 -0.00766 -0.00845 -1.00123 D61 -3.13028 -0.00001 -0.00426 -0.03700 -0.04115 3.11175 D62 -1.02914 0.00007 -0.00423 -0.03561 -0.03976 -1.06890 D63 1.06151 -0.00007 -0.00450 -0.04062 -0.04498 1.01652 Item Value Threshold Converged? Maximum Force 0.031568 0.000450 NO RMS Force 0.003539 0.000300 NO Maximum Displacement 0.202526 0.001800 NO RMS Displacement 0.030494 0.001200 NO Predicted change in Energy=-5.006650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034763 -0.027730 -0.006179 2 6 0 0.041145 -0.048068 1.530339 3 6 0 1.466973 -0.022389 2.097937 4 6 0 2.316689 1.107649 1.511389 5 6 0 2.267231 1.217553 -0.020130 6 6 0 0.823354 1.178497 -0.545470 7 1 0 0.857293 1.162630 -1.640842 8 1 0 0.305706 2.106446 -0.259947 9 1 0 2.749537 0.295153 -0.391514 10 6 0 3.088636 2.378143 -0.591043 11 1 0 2.673085 3.349146 -0.304575 12 1 0 4.125337 2.338627 -0.236170 13 1 0 3.101747 2.322242 -1.685224 14 17 0 1.896108 2.696564 2.341668 15 1 0 3.285093 1.007934 1.807958 16 1 0 1.940145 -0.990819 1.861942 17 1 0 1.469127 0.048936 3.189605 18 1 0 -0.514112 0.826937 1.898878 19 1 0 -0.475434 -0.933387 1.917817 20 1 0 0.478288 -0.957424 -0.392511 21 1 0 -0.997898 0.003692 -0.374925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536666 0.000000 3 C 2.545301 1.534865 0.000000 4 C 2.966358 2.552282 1.530700 0.000000 5 C 2.556333 2.993529 2.581488 1.536253 0.000000 6 C 1.538731 2.534817 2.973882 2.542782 1.536975 7 H 2.183034 3.491172 3.969187 3.474107 2.148872 8 H 2.166222 2.813725 3.382321 2.859943 2.166846 9 H 2.760930 3.338668 2.818363 2.113894 1.105154 10 C 3.931467 4.435535 3.952589 2.574932 1.532193 11 H 4.295705 4.672803 4.312079 2.906725 2.188451 12 H 4.731315 5.049505 4.253159 2.800086 2.180834 13 H 4.212832 5.032445 4.741528 3.508544 2.165477 14 Cl 4.049538 3.410593 2.763379 1.841440 2.811280 15 H 3.863721 3.422779 2.109790 1.017696 2.102829 16 H 2.836881 2.145912 1.103378 2.160612 2.919946 17 H 3.503757 2.191280 1.093998 2.157694 3.507854 18 H 2.158926 1.099894 2.164642 2.870954 3.401623 19 H 2.186841 1.095802 2.152976 3.482379 3.988031 20 H 1.100136 2.171492 2.837979 3.356946 2.840689 21 H 1.096973 2.170789 3.491607 3.970313 3.501487 6 7 8 9 10 6 C 0.000000 7 H 1.096012 0.000000 8 H 1.100260 1.761224 0.000000 9 H 2.124660 2.427741 3.044733 0.000000 10 C 2.563734 2.749262 2.815695 2.119823 0.000000 11 H 2.862037 3.140631 2.674094 3.056187 1.094346 12 H 3.513498 3.746490 3.826755 2.468349 1.096470 13 H 2.792538 2.526706 3.145763 2.430397 1.095686 14 Cl 3.433787 4.392319 3.105803 3.737030 3.181872 15 H 3.409968 4.220470 3.789420 2.373300 2.769707 16 H 3.427650 4.251988 4.094735 2.717885 4.322739 17 H 3.955215 4.994785 4.181663 3.811100 4.726660 18 H 2.808424 3.810913 2.640032 4.022448 4.646045 19 H 3.494952 4.339758 3.820134 4.152439 5.473865 20 H 2.169015 2.489298 3.071589 2.593747 4.240206 21 H 2.173985 2.527334 2.476728 3.758789 4.731224 11 12 13 14 15 11 H 0.000000 12 H 1.770555 0.000000 13 H 1.773266 1.774193 0.000000 14 Cl 2.834106 3.426782 4.220134 0.000000 15 H 3.212262 2.579771 3.736755 2.250688 0.000000 16 H 4.905742 4.501373 4.990799 3.718719 2.409733 17 H 4.954816 4.902456 5.621150 2.812693 2.475148 18 H 4.623307 5.326174 5.306237 3.082324 3.804601 19 H 5.761275 6.042585 6.031355 4.356650 4.233481 20 H 4.834400 4.918269 4.394298 4.778868 4.072205 21 H 4.967206 5.631937 4.888726 4.796530 4.910957 16 17 18 19 20 16 H 0.000000 17 H 1.750897 0.000000 18 H 3.054338 2.490884 0.000000 19 H 2.416907 2.522642 1.760851 0.000000 20 H 2.687136 3.850466 3.069083 2.499556 0.000000 21 H 3.824228 4.335221 2.466163 2.531354 1.761584 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 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 2.088525 0.639546 -0.351984 2 6 0 1.878078 -0.873182 -0.182551 3 6 0 0.847729 -1.189647 0.910172 4 6 0 -0.462975 -0.420360 0.727704 5 6 0 -0.291853 1.083952 0.467250 6 6 0 0.754131 1.355185 -0.625747 7 1 0 0.901677 2.438824 -0.697851 8 1 0 0.359532 1.025768 -1.598552 9 1 0 0.134026 1.492165 1.401785 10 6 0 -1.609102 1.834347 0.245037 11 1 0 -2.102444 1.523107 -0.680889 12 1 0 -2.306601 1.658716 1.072620 13 1 0 -1.418345 2.911590 0.184326 14 17 0 -1.491458 -1.241720 -0.560120 15 1 0 -1.062732 -0.552694 1.539174 16 1 0 1.294321 -0.918242 1.881943 17 1 0 0.635900 -2.261178 0.971644 18 1 0 1.535449 -1.292950 -1.139717 19 1 0 2.818114 -1.379689 0.063547 20 1 0 2.547268 1.055605 0.557274 21 1 0 2.791416 0.829179 -1.172553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288510 1.5843521 1.0962365 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 478.3613810072 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.72D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.004087 -0.005709 0.030641 Ang= 3.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.787608547 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0056 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 0.001617341 0.000511580 0.000624035 2 6 -0.002083094 0.003185911 0.003065994 3 6 -0.003339519 -0.003390088 -0.004370096 4 6 -0.042366845 0.003703542 -0.013645220 5 6 -0.003191962 -0.003873949 -0.002904968 6 6 -0.001724478 0.003232967 0.000235809 7 1 -0.001693009 -0.000445164 -0.001102809 8 1 0.000656175 -0.000342330 -0.000272897 9 1 -0.000055395 -0.001068341 0.004399336 10 6 -0.001118141 0.000822168 0.000928362 11 1 -0.000263848 -0.000193001 0.000021093 12 1 0.000179275 0.000323763 -0.000212468 13 1 0.000469554 0.000123971 -0.000177830 14 17 -0.006811074 0.004384949 0.000035629 15 1 0.058291827 -0.009733480 0.016188580 16 1 0.003296506 0.003668171 -0.002137387 17 1 -0.001325192 0.000907086 0.000480387 18 1 0.000644281 -0.000911446 0.000097181 19 1 -0.001505550 -0.000540170 -0.001141826 20 1 0.000149853 -0.000232538 0.000105092 21 1 0.000173293 -0.000133602 -0.000215997 ------------------------------------------------------------------- Cartesian Forces: Max 0.058291827 RMS 0.009756551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061139655 RMS 0.005634080 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.95D-03 DEPred=-5.01D-03 R=-3.90D-01 Trust test=-3.90D-01 RLast= 3.63D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00438 0.00500 0.00589 0.01781 Eigenvalues --- 0.01941 0.03118 0.03623 0.04069 0.04329 Eigenvalues --- 0.04728 0.04784 0.04801 0.05157 0.05430 Eigenvalues --- 0.05495 0.05605 0.05657 0.06602 0.07415 Eigenvalues --- 0.08051 0.08184 0.08254 0.08446 0.08861 Eigenvalues --- 0.09519 0.10824 0.12117 0.13605 0.15876 Eigenvalues --- 0.15952 0.16004 0.16047 0.17746 0.18115 Eigenvalues --- 0.21634 0.25998 0.26960 0.27798 0.28111 Eigenvalues --- 0.29044 0.29140 0.30492 0.33108 0.33643 Eigenvalues --- 0.33711 0.33727 0.33840 0.33946 0.33991 Eigenvalues --- 0.34002 0.34052 0.34104 0.34187 0.34457 Eigenvalues --- 0.34754 0.42135 RFO step: Lambda=-2.65134376D-03 EMin= 3.29175021D-03 Quartic linear search produced a step of -0.56616. Iteration 1 RMS(Cart)= 0.02608995 RMS(Int)= 0.00044590 Iteration 2 RMS(Cart)= 0.00043648 RMS(Int)= 0.00010558 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90388 -0.00113 0.00110 -0.00229 -0.00115 2.90273 R2 2.90778 -0.00174 0.00028 -0.00341 -0.00309 2.90469 R3 2.07896 0.00022 0.00028 0.00030 0.00058 2.07954 R4 2.07298 -0.00009 0.00058 -0.00080 -0.00022 2.07276 R5 2.90047 0.00100 -0.00358 0.00867 0.00510 2.90558 R6 2.07850 -0.00102 -0.00222 -0.00090 -0.00312 2.07538 R7 2.07077 0.00074 0.00122 0.00097 0.00220 2.07296 R8 2.89260 -0.00051 0.01821 -0.01189 0.00628 2.89888 R9 2.08508 -0.00135 -0.00238 -0.00136 -0.00374 2.08134 R10 2.06736 0.00054 0.00165 -0.00011 0.00154 2.06889 R11 2.90310 -0.00016 0.02592 -0.01684 0.00903 2.91213 R12 3.47982 0.00536 -0.08792 0.07619 -0.01173 3.46809 R13 1.92317 0.06114 0.12182 0.02447 0.14629 2.06946 R14 2.90446 0.00185 -0.00287 0.00947 0.00658 2.91104 R15 2.08844 -0.00061 -0.00261 0.00057 -0.00203 2.08641 R16 2.89543 0.00021 -0.00083 0.00314 0.00231 2.89774 R17 2.07116 0.00106 0.00173 0.00110 0.00283 2.07399 R18 2.07919 -0.00067 -0.00172 -0.00066 -0.00237 2.07682 R19 2.06802 -0.00007 0.00030 -0.00112 -0.00081 2.06720 R20 2.07203 0.00009 0.00053 -0.00034 0.00019 2.07222 R21 2.07055 0.00018 0.00087 -0.00020 0.00067 2.07121 A1 1.93766 0.00158 0.00391 0.00272 0.00666 1.94432 A2 1.91588 -0.00064 -0.00291 -0.00233 -0.00524 1.91064 A3 1.91814 -0.00029 0.00192 0.00037 0.00226 1.92041 A4 1.91004 -0.00059 -0.00079 -0.00338 -0.00412 1.90591 A5 1.92003 -0.00035 -0.00028 0.00164 0.00129 1.92133 A6 1.86051 0.00022 -0.00216 0.00086 -0.00129 1.85922 A7 1.95347 -0.00156 -0.00061 -0.00384 -0.00433 1.94914 A8 1.89907 0.00153 0.00299 0.00583 0.00876 1.90783 A9 1.94153 -0.00139 -0.00403 -0.00867 -0.01267 1.92886 A10 1.90895 -0.00029 -0.00262 0.00286 0.00025 1.90920 A11 1.89724 0.00211 0.00506 0.00426 0.00918 1.90643 A12 1.86112 -0.00034 -0.00085 -0.00012 -0.00094 1.86018 A13 1.96744 0.00268 0.00482 0.00586 0.01080 1.97824 A14 1.88031 0.00279 0.00957 0.01164 0.02128 1.90159 A15 1.95189 -0.00263 -0.00520 -0.01025 -0.01543 1.93646 A16 1.90492 -0.00436 -0.02131 -0.00144 -0.02297 1.88196 A17 1.91044 -0.00002 0.00306 -0.00733 -0.00430 1.90614 A18 1.84399 0.00139 0.00878 0.00178 0.01057 1.85456 A19 2.00089 -0.00356 -0.02458 0.00543 -0.01916 1.98173 A20 1.91500 -0.00011 0.00671 -0.01997 -0.01340 1.90160 A21 1.92221 0.00077 -0.00459 0.00396 -0.00003 1.92218 A22 1.96104 -0.00070 0.00029 -0.00615 -0.00628 1.95476 A23 1.90515 0.00149 -0.00525 0.00947 0.00469 1.90984 A24 1.74212 0.00308 0.03335 0.00806 0.04145 1.78357 A25 1.94892 0.00224 0.00256 0.00395 0.00656 1.95547 A26 1.83512 -0.00228 -0.01535 -0.00334 -0.01877 1.81634 A27 1.99149 -0.00039 -0.00760 0.00725 -0.00030 1.99119 A28 1.84825 0.00124 0.01144 -0.00128 0.01026 1.85851 A29 1.97742 -0.00250 -0.00405 -0.00391 -0.00793 1.96950 A30 1.84734 0.00182 0.01432 -0.00393 0.01049 1.85783 A31 1.96230 -0.00154 0.00166 -0.00915 -0.00730 1.95500 A32 1.93349 -0.00104 -0.00361 -0.00566 -0.00925 1.92424 A33 1.90612 0.00123 0.00196 0.00497 0.00686 1.91298 A34 1.88902 0.00190 0.00439 0.00633 0.01062 1.89964 A35 1.90906 -0.00010 -0.00279 0.00348 0.00064 1.90970 A36 1.86098 -0.00039 -0.00182 0.00059 -0.00121 1.85977 A37 1.95087 -0.00061 -0.00572 0.00444 -0.00130 1.94957 A38 1.93797 0.00059 0.00560 -0.00375 0.00187 1.93984 A39 1.91757 0.00051 0.00643 -0.00410 0.00235 1.91992 A40 1.88208 -0.00001 -0.00056 0.00056 -0.00001 1.88207 A41 1.88728 0.00001 -0.00217 0.00171 -0.00048 1.88679 A42 1.88605 -0.00052 -0.00391 0.00128 -0.00258 1.88346 D1 -0.96437 0.00064 0.00777 -0.00096 0.00672 -0.95765 D2 1.14730 0.00031 0.00611 0.00410 0.01016 1.15746 D3 -3.09064 0.00002 0.00455 0.00247 0.00692 -3.08372 D4 1.14972 0.00051 0.00737 -0.00498 0.00237 1.15209 D5 -3.02180 0.00017 0.00572 0.00008 0.00581 -3.01599 D6 -0.97655 -0.00012 0.00416 -0.00155 0.00257 -0.97398 D7 -3.09255 0.00023 0.00416 -0.00509 -0.00096 -3.09350 D8 -0.98088 -0.00010 0.00251 -0.00003 0.00248 -0.97840 D9 1.06437 -0.00039 0.00095 -0.00166 -0.00075 1.06361 D10 0.97778 -0.00049 -0.00831 0.00886 0.00054 0.97833 D11 3.09391 0.00015 -0.00409 0.00662 0.00259 3.09650 D12 -1.14461 -0.00019 -0.00724 0.00704 -0.00019 -1.14480 D13 -1.13974 -0.00032 -0.00667 0.01227 0.00556 -1.13418 D14 0.97639 0.00031 -0.00245 0.01002 0.00760 0.98399 D15 3.02106 -0.00002 -0.00560 0.01044 0.00482 3.02588 D16 3.10486 -0.00003 -0.00343 0.01226 0.00879 3.11365 D17 -1.06220 0.00060 0.00079 0.01001 0.01084 -1.05136 D18 0.98247 0.00026 -0.00237 0.01043 0.00805 0.99052 D19 0.89552 0.00042 0.01360 -0.01428 -0.00070 0.89482 D20 -1.20724 0.00232 0.03080 -0.02394 0.00675 -1.20049 D21 3.05700 0.00041 0.01729 -0.02745 -0.01014 3.04686 D22 -1.21041 -0.00030 0.01200 -0.02106 -0.00907 -1.21949 D23 2.97001 0.00160 0.02920 -0.03072 -0.00162 2.96839 D24 0.95107 -0.00031 0.01569 -0.03423 -0.01852 0.93255 D25 3.04701 -0.00091 0.01164 -0.02486 -0.01324 3.03378 D26 0.94425 0.00099 0.02884 -0.03452 -0.00578 0.93847 D27 -1.07469 -0.00092 0.01533 -0.03803 -0.02268 -1.09737 D28 -0.84180 -0.00040 -0.02019 0.01491 -0.00544 -0.84724 D29 1.38386 -0.00431 -0.03353 -0.00616 -0.03950 1.34436 D30 -2.99822 -0.00034 0.00721 -0.00486 0.00244 -2.99579 D31 1.24679 0.00186 -0.01962 0.03230 0.01241 1.25921 D32 -2.81073 -0.00204 -0.03296 0.01124 -0.02165 -2.83238 D33 -0.90963 0.00192 0.00778 0.01254 0.02030 -0.88934 D34 -3.02601 0.00109 -0.01926 0.02960 0.01016 -3.01585 D35 -0.80035 -0.00281 -0.03260 0.00854 -0.02390 -0.82425 D36 1.10075 0.00115 0.00814 0.00984 0.01804 1.11879 D37 0.84098 0.00032 0.01704 -0.00530 0.01191 0.85289 D38 -1.15539 -0.00093 0.01098 -0.00382 0.00728 -1.14811 D39 3.11143 -0.00151 0.00696 -0.00070 0.00644 3.11787 D40 -1.36104 0.00409 0.02774 0.02316 0.05095 -1.31009 D41 2.92577 0.00283 0.02168 0.02464 0.04632 2.97209 D42 0.90941 0.00226 0.01766 0.02776 0.04548 0.95489 D43 3.00650 -0.00008 -0.00957 0.01137 0.00169 3.00819 D44 1.01013 -0.00133 -0.01563 0.01285 -0.00294 1.00719 D45 -1.00623 -0.00191 -0.01965 0.01596 -0.00378 -1.01002 D46 -0.90614 -0.00065 -0.00932 -0.00395 -0.01323 -0.91936 D47 -3.04751 0.00034 -0.00894 0.00477 -0.00413 -3.05164 D48 1.21458 -0.00019 -0.00768 -0.00128 -0.00893 1.20565 D49 1.08210 -0.00156 -0.01980 -0.00668 -0.02645 1.05565 D50 -1.05927 -0.00056 -0.01942 0.00204 -0.01736 -1.07663 D51 -3.08037 -0.00109 -0.01816 -0.00401 -0.02215 -3.10253 D52 3.09931 0.00010 0.00258 -0.01425 -0.01166 3.08765 D53 0.95794 0.00109 0.00295 -0.00553 -0.00257 0.95538 D54 -1.06316 0.00056 0.00422 -0.01158 -0.00736 -1.07052 D55 -1.16223 -0.00088 0.00953 -0.06348 -0.05390 -1.21614 D56 0.94029 -0.00090 0.00874 -0.06233 -0.05352 0.88677 D57 3.02572 -0.00084 0.01170 -0.06576 -0.05403 2.97170 D58 1.09400 -0.00036 0.00261 -0.05477 -0.05216 1.04184 D59 -3.08666 -0.00038 0.00183 -0.05362 -0.05178 -3.13844 D60 -1.00123 -0.00032 0.00478 -0.05705 -0.05228 -1.05352 D61 3.11175 0.00096 0.02330 -0.06076 -0.03751 3.07425 D62 -1.06890 0.00093 0.02251 -0.05961 -0.03712 -1.10603 D63 1.01652 0.00099 0.02547 -0.06304 -0.03763 0.97889 Item Value Threshold Converged? Maximum Force 0.061140 0.000450 NO RMS Force 0.005634 0.000300 NO Maximum Displacement 0.154926 0.001800 NO RMS Displacement 0.026090 0.001200 NO Predicted change in Energy=-3.628684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028547 -0.013449 -0.004334 2 6 0 0.037643 -0.050624 1.531247 3 6 0 1.469251 -0.024311 2.091531 4 6 0 2.325107 1.113003 1.519471 5 6 0 2.264174 1.216389 -0.016883 6 6 0 0.815761 1.192829 -0.540856 7 1 0 0.835996 1.175682 -1.638045 8 1 0 0.307361 2.123211 -0.251494 9 1 0 2.739460 0.283642 -0.367705 10 6 0 3.089384 2.369952 -0.599709 11 1 0 2.650872 3.342849 -0.359230 12 1 0 4.114785 2.358493 -0.211263 13 1 0 3.141177 2.280018 -1.690823 14 17 0 1.846878 2.686557 2.333904 15 1 0 3.367076 0.996333 1.835623 16 1 0 1.966538 -0.976216 1.847284 17 1 0 1.460826 0.045604 3.184075 18 1 0 -0.521430 0.811604 1.918721 19 1 0 -0.477117 -0.947545 1.897149 20 1 0 0.474477 -0.939979 -0.396339 21 1 0 -1.003955 0.016289 -0.373323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536058 0.000000 3 C 2.543303 1.537566 0.000000 4 C 2.977426 2.566449 1.534023 0.000000 5 C 2.551605 2.993237 2.572285 1.541034 0.000000 6 C 1.537097 2.538750 2.972867 2.555278 1.540456 7 H 2.176010 3.490789 3.968719 3.491603 2.160906 8 H 2.168903 2.824265 3.384021 2.868473 2.169444 9 H 2.751245 3.319272 2.784979 2.102609 1.104079 10 C 3.924766 4.439964 3.949695 2.579721 1.533416 11 H 4.274023 4.681723 4.328998 2.933914 2.188280 12 H 4.729299 5.046115 4.240220 2.783816 2.183333 13 H 4.218140 5.044359 4.734076 3.511963 2.168529 14 Cl 4.007957 3.377832 2.747754 1.835232 2.803878 15 H 3.943460 3.503411 2.170010 1.095109 2.167164 16 H 2.848020 2.162692 1.101397 2.144964 2.893307 17 H 3.495835 2.183242 1.094812 2.158062 3.501748 18 H 2.163638 1.098242 2.165970 2.890159 3.416139 19 H 2.178043 1.096964 2.162983 3.498709 3.982563 20 H 1.100445 2.167341 2.831522 3.363019 2.827884 21 H 1.096858 2.171818 3.491976 3.983479 3.499708 6 7 8 9 10 6 C 0.000000 7 H 1.097510 0.000000 8 H 1.099005 1.760623 0.000000 9 H 2.134765 2.456150 3.051659 0.000000 10 C 2.560946 2.753576 2.814567 2.128136 0.000000 11 H 2.832527 3.102541 2.644082 3.060501 1.093916 12 H 3.514394 3.766325 3.814899 2.494193 1.096571 13 H 2.812822 2.556600 3.182259 2.428484 1.096039 14 Cl 3.399805 4.368182 3.061332 3.724164 3.201584 15 H 3.492202 4.301733 3.871404 2.399268 2.809766 16 H 3.425238 4.249272 4.094409 2.662861 4.294810 17 H 3.950613 4.992027 4.177328 3.782421 4.729885 18 H 2.825408 3.824362 2.667778 4.017449 4.670002 19 H 3.492363 4.327812 3.829049 4.122106 5.473574 20 H 2.164771 2.479628 3.071163 2.574533 4.223120 21 H 2.173403 2.515777 2.484656 3.752954 4.727198 11 12 13 14 15 11 H 0.000000 12 H 1.770280 0.000000 13 H 1.772894 1.772898 0.000000 14 Cl 2.886191 3.424749 4.247225 0.000000 15 H 3.291879 2.569882 3.759615 2.327261 0.000000 16 H 4.898095 4.469101 4.949852 3.696894 2.419213 17 H 4.984280 4.890939 5.619682 2.801154 2.521111 18 H 4.654005 5.331434 5.347873 3.049051 3.893779 19 H 5.769146 6.038283 6.031813 4.335713 4.308163 20 H 4.804237 4.915894 4.376684 4.742308 4.134984 21 H 4.942061 5.631490 4.903305 4.752543 4.994582 16 17 18 19 20 16 H 0.000000 17 H 1.756949 0.000000 18 H 3.064537 2.473300 0.000000 19 H 2.444332 2.529456 1.759839 0.000000 20 H 2.694699 3.842346 3.069100 2.483078 0.000000 21 H 3.839270 4.327942 2.473625 2.522216 1.760892 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 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 2.056166 0.690782 -0.358415 2 6 0 1.896721 -0.824948 -0.167066 3 6 0 0.869921 -1.154128 0.929032 4 6 0 -0.471690 -0.434414 0.741104 5 6 0 -0.327354 1.075209 0.467257 6 6 0 0.704162 1.365956 -0.639290 7 1 0 0.833043 2.452328 -0.727121 8 1 0 0.311801 1.018021 -1.605109 9 1 0 0.095786 1.478622 1.403846 10 6 0 -1.659641 1.801069 0.244767 11 1 0 -2.123822 1.513113 -0.703003 12 1 0 -2.371022 1.577431 1.048752 13 1 0 -1.498050 2.885022 0.229427 14 17 0 -1.424508 -1.284249 -0.577226 15 1 0 -1.107130 -0.586020 1.620021 16 1 0 1.280285 -0.852882 1.905724 17 1 0 0.694551 -2.233090 0.989857 18 1 0 1.576824 -1.278953 -1.114527 19 1 0 2.859501 -1.283332 0.090360 20 1 0 2.498836 1.130394 0.548097 21 1 0 2.756317 0.894434 -1.177814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0088902 1.5995162 1.1066772 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 478.3535852502 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999854 0.005601 -0.002606 0.015932 Ang= 1.96 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999885 0.001491 0.003050 -0.014758 Ang= 1.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.792762958 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0058 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 0.000559348 0.000242292 0.000277203 2 6 0.000212311 0.001477727 0.000724185 3 6 -0.000967136 -0.001904034 -0.001475475 4 6 0.004831511 -0.002788029 -0.000158520 5 6 -0.000559594 -0.002277203 -0.001468436 6 6 -0.000149337 0.001070314 0.000982392 7 1 -0.000156529 0.000025061 -0.000044545 8 1 0.000388476 -0.000030171 0.000168280 9 1 -0.000211309 -0.000725394 0.002050154 10 6 -0.000388737 -0.000350825 0.000907966 11 1 -0.000361833 0.000135050 0.000414617 12 1 0.000116103 0.000191793 -0.000152293 13 1 0.000019629 0.000192923 0.000043123 14 17 -0.003476974 0.005034159 0.000396579 15 1 -0.000964239 -0.001289733 -0.001022906 16 1 0.000957264 0.001343855 -0.001516726 17 1 -0.000128914 -0.000177326 0.000101640 18 1 0.000506232 -0.000037729 -0.000042916 19 1 -0.000063547 0.000028382 -0.000082810 20 1 -0.000079814 -0.000105160 0.000042799 21 1 -0.000082911 -0.000055951 -0.000144313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005034159 RMS 0.001284921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005398942 RMS 0.000794932 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 DE= -3.20D-03 DEPred=-3.63D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 2.0182D+00 9.7820D-01 Trust test= 8.83D-01 RLast= 3.26D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00440 0.00508 0.00601 0.01815 Eigenvalues --- 0.01891 0.03185 0.03636 0.04061 0.04429 Eigenvalues --- 0.04723 0.04789 0.04795 0.05173 0.05426 Eigenvalues --- 0.05491 0.05594 0.05667 0.06610 0.07404 Eigenvalues --- 0.08115 0.08162 0.08217 0.08481 0.08752 Eigenvalues --- 0.09444 0.10635 0.12129 0.13570 0.15767 Eigenvalues --- 0.15974 0.15998 0.16044 0.17742 0.18190 Eigenvalues --- 0.20766 0.24020 0.26970 0.27725 0.28001 Eigenvalues --- 0.28874 0.29133 0.29333 0.31860 0.33634 Eigenvalues --- 0.33711 0.33727 0.33838 0.33944 0.33981 Eigenvalues --- 0.34003 0.34016 0.34089 0.34180 0.34430 Eigenvalues --- 0.34514 0.40123 RFO step: Lambda=-8.12514674D-04 EMin= 3.30918661D-03 Quartic linear search produced a step of 0.07224. Iteration 1 RMS(Cart)= 0.02545475 RMS(Int)= 0.00043333 Iteration 2 RMS(Cart)= 0.00047458 RMS(Int)= 0.00006253 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90273 -0.00084 -0.00022 0.00284 0.00266 2.90539 R2 2.90469 -0.00101 -0.00026 0.00285 0.00265 2.90734 R3 2.07954 0.00004 0.00001 0.00020 0.00020 2.07974 R4 2.07276 0.00012 -0.00009 0.00060 0.00051 2.07328 R5 2.90558 -0.00095 0.00083 -0.00306 -0.00223 2.90335 R6 2.07538 -0.00030 0.00006 -0.00167 -0.00161 2.07377 R7 2.07296 -0.00002 0.00000 0.00049 0.00049 2.07346 R8 2.89888 -0.00087 -0.00187 0.00352 0.00160 2.90048 R9 2.08134 -0.00039 0.00003 -0.00183 -0.00180 2.07954 R10 2.06889 0.00009 -0.00010 0.00086 0.00076 2.06966 R11 2.91213 -0.00229 -0.00265 -0.00123 -0.00393 2.90820 R12 3.46809 0.00540 0.01037 0.01130 0.02167 3.48976 R13 2.06946 -0.00108 -0.00498 0.00008 -0.00489 2.06456 R14 2.91104 -0.00084 0.00084 -0.00097 -0.00014 2.91090 R15 2.08641 -0.00013 0.00019 -0.00099 -0.00081 2.08560 R16 2.89774 -0.00066 0.00027 0.00010 0.00038 2.89811 R17 2.07399 0.00004 -0.00002 0.00056 0.00054 2.07453 R18 2.07682 -0.00016 0.00005 -0.00126 -0.00121 2.07561 R19 2.06720 0.00036 -0.00010 0.00075 0.00065 2.06786 R20 2.07222 0.00005 -0.00005 0.00011 0.00006 2.07228 R21 2.07121 -0.00006 -0.00006 0.00029 0.00022 2.07144 A1 1.94432 -0.00009 -0.00002 0.00341 0.00331 1.94763 A2 1.91064 -0.00014 -0.00001 -0.00266 -0.00266 1.90798 A3 1.92041 0.00019 -0.00008 0.00134 0.00129 1.92170 A4 1.90591 0.00003 -0.00020 -0.00124 -0.00140 1.90451 A5 1.92133 0.00007 0.00013 0.00074 0.00089 1.92221 A6 1.85922 -0.00006 0.00018 -0.00189 -0.00172 1.85750 A7 1.94914 -0.00008 -0.00024 -0.00153 -0.00191 1.94723 A8 1.90783 0.00046 0.00025 0.00185 0.00212 1.90994 A9 1.92886 -0.00037 -0.00040 0.00038 0.00005 1.92891 A10 1.90920 -0.00038 0.00035 -0.00428 -0.00388 1.90532 A11 1.90643 0.00030 0.00002 0.00148 0.00153 1.90796 A12 1.86018 0.00007 0.00004 0.00221 0.00223 1.86241 A13 1.97824 0.00018 0.00016 -0.00772 -0.00783 1.97042 A14 1.90159 0.00126 0.00032 0.00385 0.00414 1.90573 A15 1.93646 -0.00078 -0.00045 0.00153 0.00116 1.93762 A16 1.88196 -0.00136 0.00106 -0.01213 -0.01103 1.87093 A17 1.90614 0.00029 -0.00070 0.00810 0.00752 1.91366 A18 1.85456 0.00043 -0.00036 0.00686 0.00649 1.86104 A19 1.98173 -0.00073 0.00175 -0.01156 -0.01018 1.97154 A20 1.90160 0.00114 -0.00182 0.00380 0.00190 1.90351 A21 1.92218 -0.00018 0.00058 0.00672 0.00739 1.92958 A22 1.95476 -0.00165 -0.00049 -0.01086 -0.01129 1.94348 A23 1.90984 0.00018 0.00101 0.00663 0.00775 1.91760 A24 1.78357 0.00148 -0.00126 0.00755 0.00625 1.78982 A25 1.95547 0.00061 0.00015 -0.00929 -0.00937 1.94610 A26 1.81634 -0.00056 0.00060 -0.00556 -0.00487 1.81147 A27 1.99119 -0.00086 0.00095 -0.00520 -0.00424 1.98695 A28 1.85851 0.00050 -0.00072 0.01035 0.00959 1.86810 A29 1.96950 -0.00052 -0.00006 -0.00245 -0.00252 1.96698 A30 1.85783 0.00097 -0.00107 0.01494 0.01381 1.87164 A31 1.95500 -0.00039 -0.00074 0.00188 0.00100 1.95600 A32 1.92424 -0.00019 -0.00021 0.00147 0.00130 1.92554 A33 1.91298 0.00053 0.00025 0.00008 0.00036 1.91335 A34 1.89964 0.00041 0.00021 0.00122 0.00148 1.90112 A35 1.90970 -0.00031 0.00040 -0.00567 -0.00525 1.90446 A36 1.85977 -0.00003 0.00014 0.00092 0.00104 1.86082 A37 1.94957 -0.00075 0.00064 -0.00558 -0.00494 1.94462 A38 1.93984 0.00046 -0.00058 0.00334 0.00276 1.94259 A39 1.91992 0.00031 -0.00065 0.00327 0.00262 1.92254 A40 1.88207 0.00005 0.00007 -0.00080 -0.00073 1.88134 A41 1.88679 0.00015 0.00024 0.00017 0.00041 1.88721 A42 1.88346 -0.00023 0.00031 -0.00039 -0.00009 1.88338 D1 -0.95765 0.00026 -0.00051 0.01307 0.01257 -0.94507 D2 1.15746 0.00004 -0.00005 0.00794 0.00788 1.16534 D3 -3.08372 0.00019 -0.00008 0.01196 0.01190 -3.07182 D4 1.15209 0.00015 -0.00077 0.01194 0.01117 1.16326 D5 -3.01599 -0.00007 -0.00031 0.00682 0.00648 -3.00951 D6 -0.97398 0.00008 -0.00034 0.01084 0.01049 -0.96349 D7 -3.09350 0.00010 -0.00060 0.00887 0.00828 -3.08523 D8 -0.97840 -0.00012 -0.00014 0.00375 0.00359 -0.97481 D9 1.06361 0.00003 -0.00018 0.00777 0.00760 1.07121 D10 0.97833 -0.00034 0.00110 -0.01405 -0.01300 0.96533 D11 3.09650 -0.00022 0.00071 -0.01019 -0.00952 3.08698 D12 -1.14480 -0.00006 0.00091 -0.00816 -0.00727 -1.15207 D13 -1.13418 -0.00013 0.00125 -0.01209 -0.01086 -1.14503 D14 0.98399 -0.00001 0.00086 -0.00823 -0.00737 0.97662 D15 3.02588 0.00015 0.00106 -0.00620 -0.00512 3.02075 D16 3.11365 -0.00012 0.00107 -0.00950 -0.00847 3.10519 D17 -1.05136 0.00000 0.00068 -0.00565 -0.00498 -1.05635 D18 0.99052 0.00017 0.00088 -0.00362 -0.00273 0.98779 D19 0.89482 0.00024 -0.00179 0.01702 0.01517 0.90999 D20 -1.20049 0.00098 -0.00344 0.03468 0.03125 -1.16924 D21 3.04686 0.00015 -0.00294 0.02314 0.02016 3.06701 D22 -1.21949 -0.00003 -0.00219 0.01859 0.01637 -1.20312 D23 2.96839 0.00070 -0.00384 0.03625 0.03245 3.00083 D24 0.93255 -0.00012 -0.00334 0.02471 0.02135 0.95390 D25 3.03378 -0.00007 -0.00244 0.01751 0.01502 3.04879 D26 0.93847 0.00067 -0.00410 0.03517 0.03110 0.96956 D27 -1.09737 -0.00015 -0.00359 0.02363 0.02000 -1.07737 D28 -0.84724 -0.00056 0.00218 -0.04547 -0.04327 -0.89051 D29 1.34436 -0.00238 0.00142 -0.06526 -0.06389 1.28047 D30 -2.99579 -0.00012 -0.00074 -0.05090 -0.05163 -3.04741 D31 1.25921 0.00019 0.00340 -0.05388 -0.05044 1.20877 D32 -2.83238 -0.00163 0.00264 -0.07367 -0.07106 -2.90344 D33 -0.88934 0.00063 0.00047 -0.05931 -0.05880 -0.94813 D34 -3.01585 0.00012 0.00319 -0.04809 -0.04486 -3.06071 D35 -0.82425 -0.00171 0.00243 -0.06787 -0.06548 -0.88973 D36 1.11879 0.00055 0.00026 -0.05351 -0.05322 1.06557 D37 0.85289 0.00085 -0.00131 0.04157 0.04019 0.89308 D38 -1.14811 0.00030 -0.00088 0.03684 0.03596 -1.11215 D39 3.11787 -0.00010 -0.00042 0.02488 0.02447 -3.14085 D40 -1.31009 0.00122 0.00014 0.05415 0.05421 -1.25588 D41 2.97209 0.00066 0.00058 0.04941 0.04998 3.02207 D42 0.95489 0.00026 0.00103 0.03746 0.03849 0.99338 D43 3.00819 0.00023 0.00134 0.04711 0.04839 3.05658 D44 1.00719 -0.00032 0.00178 0.04237 0.04416 1.05135 D45 -1.01002 -0.00073 0.00223 0.03042 0.03267 -0.97735 D46 -0.91936 -0.00067 0.00023 -0.01303 -0.01274 -0.93210 D47 -3.05164 -0.00045 0.00084 -0.01697 -0.01607 -3.06771 D48 1.20565 -0.00047 0.00033 -0.01561 -0.01524 1.19040 D49 1.05565 -0.00075 0.00062 -0.01837 -0.01778 1.03786 D50 -1.07663 -0.00053 0.00122 -0.02231 -0.02112 -1.09775 D51 -3.10253 -0.00055 0.00072 -0.02095 -0.02029 -3.12282 D52 3.08765 0.00046 -0.00117 0.00480 0.00363 3.09128 D53 0.95538 0.00067 -0.00056 0.00087 0.00030 0.95567 D54 -1.07052 0.00065 -0.00107 0.00222 0.00112 -1.06940 D55 -1.21614 0.00003 -0.00511 0.01117 0.00611 -1.21003 D56 0.88677 -0.00009 -0.00498 0.00864 0.00369 0.89047 D57 2.97170 0.00012 -0.00540 0.01240 0.00706 2.97875 D58 1.04184 -0.00037 -0.00410 -0.00908 -0.01324 1.02860 D59 -3.13844 -0.00049 -0.00397 -0.01162 -0.01565 3.12909 D60 -1.05352 -0.00028 -0.00439 -0.00785 -0.01229 -1.06580 D61 3.07425 0.00055 -0.00568 0.01135 0.00568 3.07993 D62 -1.10603 0.00043 -0.00555 0.00882 0.00327 -1.10276 D63 0.97889 0.00064 -0.00597 0.01259 0.00663 0.98553 Item Value Threshold Converged? Maximum Force 0.005399 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.162405 0.001800 NO RMS Displacement 0.025540 0.001200 NO Predicted change in Energy=-4.504974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020215 -0.002425 0.001485 2 6 0 0.043533 -0.053096 1.537938 3 6 0 1.480285 -0.034677 2.081898 4 6 0 2.316969 1.122666 1.519461 5 6 0 2.269116 1.207046 -0.016434 6 6 0 0.819623 1.196448 -0.537615 7 1 0 0.835984 1.181330 -1.635184 8 1 0 0.324835 2.131974 -0.243712 9 1 0 2.738246 0.264147 -0.346440 10 6 0 3.099596 2.356534 -0.600348 11 1 0 2.656535 3.329115 -0.365417 12 1 0 4.122407 2.349949 -0.204940 13 1 0 3.159193 2.263364 -1.690912 14 17 0 1.760937 2.702556 2.297332 15 1 0 3.353787 1.044914 1.854962 16 1 0 1.986405 -0.969804 1.798417 17 1 0 1.485444 0.005179 3.176376 18 1 0 -0.505005 0.808137 1.939990 19 1 0 -0.470527 -0.951917 1.900936 20 1 0 0.450400 -0.932441 -0.400048 21 1 0 -1.015167 0.041333 -0.358742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537465 0.000000 3 C 2.541842 1.536388 0.000000 4 C 2.974081 2.559545 1.534867 0.000000 5 C 2.553566 2.992867 2.562641 1.538956 0.000000 6 C 1.538499 2.543934 2.968837 2.545398 1.540380 7 H 2.178403 3.495782 3.963646 3.485476 2.162147 8 H 2.169926 2.833362 3.381997 2.845361 2.165035 9 H 2.753145 3.303484 2.751106 2.096692 1.103651 10 C 3.925491 4.440507 3.941382 2.574592 1.533614 11 H 4.264265 4.678663 4.322962 2.921726 2.185190 12 H 4.733314 5.044746 4.230470 2.781976 2.185509 13 H 4.225068 5.049634 4.725867 3.509562 2.170696 14 Cl 3.951955 3.334632 2.760003 1.846701 2.801483 15 H 3.955376 3.501987 2.174172 1.092520 2.169084 16 H 2.833847 2.164014 1.100446 2.136708 2.848208 17 H 3.496696 2.183342 1.095216 2.164620 3.500381 18 H 2.165795 1.097389 2.161447 2.870420 3.417963 19 H 2.179513 1.097226 2.163272 3.495648 3.980336 20 H 1.100553 2.166698 2.833144 3.375213 2.834130 21 H 1.097130 2.174202 3.491387 3.974928 3.501796 6 7 8 9 10 6 C 0.000000 7 H 1.097795 0.000000 8 H 1.098364 1.761021 0.000000 9 H 2.141693 2.474002 3.053504 0.000000 10 C 2.558908 2.752441 2.806584 2.138487 0.000000 11 H 2.819958 3.088640 2.623887 3.066115 1.094262 12 H 3.514203 3.769861 3.804021 2.507288 1.096602 13 H 2.818154 2.563437 3.185159 2.445745 1.096158 14 Cl 3.345348 4.316752 2.974030 3.726996 3.210651 15 H 3.488463 4.305701 3.841964 2.415504 2.795265 16 H 3.392797 4.211942 4.068431 2.586177 4.249445 17 H 3.956788 4.995622 4.191333 3.747908 4.732652 18 H 2.836187 3.836586 2.685095 4.005293 4.673756 19 H 3.496640 4.331496 3.839597 4.101919 5.472481 20 H 2.165045 2.478359 3.070969 2.582429 4.227968 21 H 2.175486 2.521043 2.485883 3.760041 4.727557 11 12 13 14 15 11 H 0.000000 12 H 1.770113 0.000000 13 H 1.773535 1.772961 0.000000 14 Cl 2.878350 3.458646 4.249011 0.000000 15 H 3.260954 2.556773 3.754425 2.341077 0.000000 16 H 4.859213 4.426816 4.899410 3.712947 2.435573 17 H 4.996429 4.887210 5.620616 2.850344 2.513541 18 H 4.654628 5.328307 5.359803 2.975065 3.866985 19 H 5.765597 6.035899 6.034424 4.300202 4.314490 20 H 4.798863 4.929076 4.383727 4.712384 4.174286 21 H 4.928584 5.634539 4.912981 4.673712 4.999542 16 17 18 19 20 16 H 0.000000 17 H 1.760774 0.000000 18 H 3.064024 2.476950 0.000000 19 H 2.459135 2.523609 1.760825 0.000000 20 H 2.682155 3.839435 3.068907 2.478510 0.000000 21 H 3.832123 4.330291 2.476373 2.527711 1.760065 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999673 0.777429 -0.393929 2 6 0 1.923441 -0.738206 -0.147271 3 6 0 0.930323 -1.078617 0.974481 4 6 0 -0.452435 -0.448066 0.759538 5 6 0 -0.385428 1.062408 0.472546 6 6 0 0.608722 1.378231 -0.660897 7 1 0 0.680015 2.467345 -0.778798 8 1 0 0.212440 0.985162 -1.606868 9 1 0 0.035579 1.487928 1.399764 10 6 0 -1.756827 1.713641 0.255448 11 1 0 -2.211132 1.384753 -0.684152 12 1 0 -2.449552 1.463932 1.068043 13 1 0 -1.655789 2.804618 0.221940 14 17 0 -1.323523 -1.351868 -0.594955 15 1 0 -1.097064 -0.633977 1.621797 16 1 0 1.318187 -0.694311 1.929914 17 1 0 0.826511 -2.162591 1.091622 18 1 0 1.611308 -1.243062 -1.070286 19 1 0 2.912876 -1.136096 0.110810 20 1 0 2.441208 1.267893 0.486815 21 1 0 2.670479 0.989238 -1.235862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9924196 1.6143570 1.1242689 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.0283167762 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999617 0.005196 0.000053 -0.027182 Ang= 3.17 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.793331514 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0058 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 0.000829547 -0.000006269 0.000172600 2 6 0.000139598 0.000774241 -0.000111333 3 6 -0.000164839 0.000420780 -0.001457299 4 6 0.000906213 -0.000694294 0.000726271 5 6 -0.000853048 -0.000909195 -0.000301795 6 6 -0.000218282 0.000007533 0.000449110 7 1 -0.000302907 -0.000189747 0.000144794 8 1 0.000232054 0.000057935 -0.000045599 9 1 0.000057856 -0.000209797 0.000704563 10 6 -0.000405851 -0.000653981 0.000482340 11 1 -0.000181545 -0.000029918 0.000192244 12 1 0.000103539 -0.000032973 -0.000117278 13 1 -0.000028690 0.000175497 0.000114930 14 17 -0.001375224 0.001655805 0.000251162 15 1 0.000407858 -0.001053535 -0.000177816 16 1 0.000773493 0.000372745 -0.000720674 17 1 0.000078377 0.000064196 -0.000142334 18 1 0.000060978 -0.000009142 0.000041008 19 1 -0.000053512 0.000171918 -0.000267804 20 1 -0.000075633 -0.000048114 0.000042359 21 1 0.000070019 0.000136314 0.000020550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655805 RMS 0.000512622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936656 RMS 0.000416504 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -5.69D-04 DEPred=-4.50D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.0182D+00 7.0572D-01 Trust test= 1.26D+00 RLast= 2.35D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00335 0.00447 0.00506 0.00603 0.01802 Eigenvalues --- 0.01930 0.03233 0.03658 0.04036 0.04198 Eigenvalues --- 0.04711 0.04780 0.04815 0.05167 0.05444 Eigenvalues --- 0.05524 0.05566 0.05675 0.06612 0.07185 Eigenvalues --- 0.08138 0.08152 0.08193 0.08352 0.08659 Eigenvalues --- 0.08902 0.10471 0.11948 0.12885 0.15865 Eigenvalues --- 0.15913 0.15993 0.16022 0.17490 0.18207 Eigenvalues --- 0.19959 0.22601 0.26966 0.27573 0.27882 Eigenvalues --- 0.28694 0.29112 0.29371 0.31530 0.33632 Eigenvalues --- 0.33711 0.33727 0.33836 0.33944 0.33973 Eigenvalues --- 0.34007 0.34012 0.34096 0.34186 0.34445 Eigenvalues --- 0.34587 0.40115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.42352821D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44543 -0.44543 Iteration 1 RMS(Cart)= 0.01318691 RMS(Int)= 0.00011497 Iteration 2 RMS(Cart)= 0.00011868 RMS(Int)= 0.00004284 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90539 -0.00102 0.00118 -0.00418 -0.00296 2.90242 R2 2.90734 -0.00133 0.00118 -0.00455 -0.00333 2.90401 R3 2.07974 -0.00000 0.00009 -0.00002 0.00007 2.07981 R4 2.07328 -0.00007 0.00023 -0.00038 -0.00015 2.07312 R5 2.90335 -0.00034 -0.00099 -0.00088 -0.00188 2.90147 R6 2.07377 -0.00002 -0.00072 0.00004 -0.00068 2.07309 R7 2.07346 -0.00020 0.00022 -0.00070 -0.00048 2.07298 R8 2.90048 -0.00186 0.00071 -0.00684 -0.00617 2.89431 R9 2.07954 0.00023 -0.00080 0.00109 0.00029 2.07983 R10 2.06966 -0.00014 0.00034 -0.00056 -0.00022 2.06944 R11 2.90820 -0.00089 -0.00175 0.00042 -0.00136 2.90684 R12 3.48976 0.00194 0.00965 0.00194 0.01159 3.50135 R13 2.06456 0.00041 -0.00218 0.00271 0.00053 2.06509 R14 2.91090 -0.00047 -0.00006 -0.00070 -0.00075 2.91014 R15 2.08560 -0.00001 -0.00036 -0.00010 -0.00046 2.08514 R16 2.89811 -0.00094 0.00017 -0.00352 -0.00335 2.89476 R17 2.07453 -0.00015 0.00024 -0.00053 -0.00029 2.07424 R18 2.07561 -0.00007 -0.00054 -0.00028 -0.00082 2.07479 R19 2.06786 0.00009 0.00029 0.00002 0.00031 2.06816 R20 2.07228 0.00005 0.00003 0.00014 0.00016 2.07244 R21 2.07144 -0.00013 0.00010 -0.00038 -0.00028 2.07116 A1 1.94763 -0.00005 0.00147 -0.00231 -0.00087 1.94676 A2 1.90798 -0.00005 -0.00118 0.00123 0.00005 1.90803 A3 1.92170 0.00006 0.00058 -0.00048 0.00010 1.92181 A4 1.90451 0.00003 -0.00062 0.00262 0.00199 1.90650 A5 1.92221 -0.00000 0.00039 -0.00182 -0.00140 1.92081 A6 1.85750 0.00001 -0.00077 0.00098 0.00021 1.85771 A7 1.94723 -0.00015 -0.00085 -0.00213 -0.00309 1.94414 A8 1.90994 0.00040 0.00094 0.00256 0.00353 1.91347 A9 1.92891 -0.00041 0.00002 -0.00357 -0.00352 1.92539 A10 1.90532 -0.00014 -0.00173 0.00141 -0.00030 1.90502 A11 1.90796 0.00034 0.00068 0.00190 0.00262 1.91059 A12 1.86241 -0.00002 0.00099 -0.00001 0.00097 1.86338 A13 1.97042 0.00050 -0.00349 0.00223 -0.00147 1.96895 A14 1.90573 0.00045 0.00184 0.00333 0.00514 1.91087 A15 1.93762 -0.00025 0.00052 0.00092 0.00150 1.93912 A16 1.87093 -0.00070 -0.00491 -0.00753 -0.01238 1.85855 A17 1.91366 -0.00027 0.00335 -0.00126 0.00217 1.91583 A18 1.86104 0.00026 0.00289 0.00206 0.00491 1.86596 A19 1.97154 -0.00093 -0.00454 -0.00666 -0.01143 1.96012 A20 1.90351 0.00043 0.00085 0.00026 0.00103 1.90454 A21 1.92958 -0.00008 0.00329 -0.00338 -0.00000 1.92957 A22 1.94348 -0.00016 -0.00503 0.00238 -0.00267 1.94081 A23 1.91760 0.00033 0.00345 0.00105 0.00458 1.92218 A24 1.78982 0.00055 0.00279 0.00768 0.01044 1.80026 A25 1.94610 0.00061 -0.00418 0.00576 0.00144 1.94754 A26 1.81147 -0.00021 -0.00217 -0.00253 -0.00465 1.80682 A27 1.98695 -0.00056 -0.00189 -0.00286 -0.00473 1.98222 A28 1.86810 0.00011 0.00427 0.00074 0.00500 1.87310 A29 1.96698 -0.00029 -0.00112 -0.00140 -0.00250 1.96448 A30 1.87164 0.00038 0.00615 0.00015 0.00626 1.87790 A31 1.95600 -0.00038 0.00045 0.00005 0.00039 1.95639 A32 1.92554 -0.00029 0.00058 -0.00417 -0.00356 1.92197 A33 1.91335 0.00044 0.00016 0.00259 0.00279 1.91613 A34 1.90112 0.00044 0.00066 0.00281 0.00351 1.90463 A35 1.90446 -0.00013 -0.00234 -0.00113 -0.00344 1.90102 A36 1.86082 -0.00006 0.00046 -0.00015 0.00030 1.86112 A37 1.94462 -0.00041 -0.00220 -0.00258 -0.00478 1.93984 A38 1.94259 0.00014 0.00123 0.00051 0.00173 1.94433 A39 1.92254 0.00022 0.00117 0.00172 0.00288 1.92542 A40 1.88134 0.00012 -0.00032 0.00088 0.00056 1.88189 A41 1.88721 0.00005 0.00018 -0.00025 -0.00006 1.88714 A42 1.88338 -0.00011 -0.00004 -0.00025 -0.00030 1.88307 D1 -0.94507 0.00010 0.00560 -0.00605 -0.00040 -0.94548 D2 1.16534 0.00008 0.00351 -0.00394 -0.00042 1.16492 D3 -3.07182 0.00005 0.00530 -0.00452 0.00081 -3.07101 D4 1.16326 0.00007 0.00498 -0.00343 0.00156 1.16482 D5 -3.00951 0.00006 0.00289 -0.00132 0.00155 -3.00796 D6 -0.96349 0.00003 0.00467 -0.00190 0.00277 -0.96071 D7 -3.08523 0.00009 0.00369 -0.00180 0.00191 -3.08332 D8 -0.97481 0.00008 0.00160 0.00031 0.00190 -0.97291 D9 1.07121 0.00005 0.00338 -0.00027 0.00312 1.07433 D10 0.96533 -0.00013 -0.00579 -0.00206 -0.00787 0.95746 D11 3.08698 -0.00004 -0.00424 -0.00136 -0.00562 3.08136 D12 -1.15207 -0.00002 -0.00324 -0.00245 -0.00570 -1.15777 D13 -1.14503 -0.00006 -0.00484 -0.00387 -0.00871 -1.15374 D14 0.97662 0.00003 -0.00328 -0.00317 -0.00646 0.97016 D15 3.02075 0.00005 -0.00228 -0.00427 -0.00654 3.01422 D16 3.10519 -0.00009 -0.00377 -0.00554 -0.00932 3.09587 D17 -1.05635 0.00001 -0.00222 -0.00485 -0.00707 -1.06342 D18 0.98779 0.00003 -0.00122 -0.00594 -0.00715 0.98064 D19 0.90999 0.00041 0.00676 0.01171 0.01845 0.92844 D20 -1.16924 0.00067 0.01392 0.01751 0.03146 -1.13778 D21 3.06701 0.00024 0.00898 0.01241 0.02136 3.08838 D22 -1.20312 0.00011 0.00729 0.00893 0.01622 -1.18690 D23 3.00083 0.00037 0.01445 0.01473 0.02923 3.03006 D24 0.95390 -0.00006 0.00951 0.00963 0.01913 0.97303 D25 3.04879 0.00002 0.00669 0.00708 0.01375 3.06254 D26 0.96956 0.00029 0.01385 0.01288 0.02676 0.99632 D27 -1.07737 -0.00015 0.00891 0.00778 0.01666 -1.06071 D28 -0.89051 -0.00024 -0.01927 -0.00269 -0.02195 -0.91246 D29 1.28047 -0.00078 -0.02846 -0.00414 -0.03263 1.24784 D30 -3.04741 0.00007 -0.02300 0.00337 -0.01962 -3.06704 D31 1.20877 0.00015 -0.02247 -0.00225 -0.02467 1.18409 D32 -2.90344 -0.00039 -0.03165 -0.00369 -0.03536 -2.93880 D33 -0.94813 0.00045 -0.02619 0.00381 -0.02235 -0.97049 D34 -3.06071 -0.00007 -0.01998 -0.00454 -0.02449 -3.08520 D35 -0.88973 -0.00061 -0.02917 -0.00599 -0.03517 -0.92490 D36 1.06557 0.00023 -0.02370 0.00152 -0.02216 1.04341 D37 0.89308 0.00038 0.01790 -0.00467 0.01320 0.90628 D38 -1.11215 0.00009 0.01602 -0.00676 0.00927 -1.10288 D39 -3.14085 0.00004 0.01090 -0.00398 0.00693 -3.13392 D40 -1.25588 0.00063 0.02415 -0.00187 0.02223 -1.23366 D41 3.02207 0.00034 0.02226 -0.00396 0.01830 3.04037 D42 0.99338 0.00028 0.01714 -0.00118 0.01596 1.00933 D43 3.05658 -0.00014 0.02155 -0.01309 0.00841 3.06499 D44 1.05135 -0.00043 0.01967 -0.01518 0.00449 1.05583 D45 -0.97735 -0.00049 0.01455 -0.01240 0.00214 -0.97521 D46 -0.93210 -0.00045 -0.00567 0.00444 -0.00121 -0.93331 D47 -3.06771 -0.00013 -0.00716 0.00772 0.00059 -3.06712 D48 1.19040 -0.00023 -0.00679 0.00697 0.00019 1.19060 D49 1.03786 -0.00033 -0.00792 0.00473 -0.00321 1.03465 D50 -1.09775 -0.00002 -0.00941 0.00801 -0.00141 -1.09915 D51 -3.12282 -0.00012 -0.00904 0.00726 -0.00181 -3.12462 D52 3.09128 0.00004 0.00162 0.00458 0.00620 3.09748 D53 0.95567 0.00035 0.00013 0.00787 0.00800 0.96368 D54 -1.06940 0.00025 0.00050 0.00712 0.00760 -1.06179 D55 -1.21003 -0.00008 0.00272 0.01563 0.01837 -1.19166 D56 0.89047 -0.00011 0.00165 0.01533 0.01700 0.90746 D57 2.97875 -0.00002 0.00314 0.01648 0.01964 2.99840 D58 1.02860 0.00002 -0.00590 0.01995 0.01402 1.04262 D59 3.12909 -0.00001 -0.00697 0.01966 0.01265 -3.14144 D60 -1.06580 0.00008 -0.00547 0.02080 0.01530 -1.05050 D61 3.07993 0.00023 0.00253 0.02015 0.02269 3.10262 D62 -1.10276 0.00020 0.00146 0.01986 0.02132 -1.08144 D63 0.98553 0.00029 0.00295 0.02100 0.02397 1.00950 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.069613 0.001800 NO RMS Displacement 0.013202 0.001200 NO Predicted change in Energy=-1.233944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018423 0.000342 0.004091 2 6 0 0.046450 -0.046641 1.539012 3 6 0 1.485796 -0.035797 2.073426 4 6 0 2.314990 1.128187 1.522622 5 6 0 2.270019 1.201711 -0.013196 6 6 0 0.822509 1.192138 -0.538708 7 1 0 0.838387 1.168556 -1.635980 8 1 0 0.333309 2.132194 -0.251593 9 1 0 2.741033 0.255747 -0.330704 10 6 0 3.099162 2.350334 -0.596051 11 1 0 2.658392 3.320881 -0.348002 12 1 0 4.125508 2.339174 -0.209771 13 1 0 3.149353 2.267665 -1.687784 14 17 0 1.724100 2.709332 2.286710 15 1 0 3.350168 1.057988 1.865677 16 1 0 1.999191 -0.958883 1.764138 17 1 0 1.499755 -0.015043 3.168241 18 1 0 -0.494376 0.817546 1.944186 19 1 0 -0.471637 -0.942774 1.902161 20 1 0 0.439933 -0.934041 -0.396600 21 1 0 -1.017653 0.051717 -0.352874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535896 0.000000 3 C 2.537053 1.535393 0.000000 4 C 2.975263 2.554753 1.531603 0.000000 5 C 2.552111 2.985296 2.549592 1.538234 0.000000 6 C 1.536738 2.540426 2.961591 2.545716 1.539981 7 H 2.174143 3.490622 3.953391 3.486940 2.164278 8 H 2.170097 2.834762 3.381438 2.843049 2.161823 9 H 2.754981 3.293638 2.727720 2.092243 1.103410 10 C 3.920916 4.429789 3.927172 2.568529 1.531840 11 H 4.256687 4.660822 4.301812 2.902596 2.180323 12 H 4.731175 5.038757 4.221559 2.783101 2.185247 13 H 4.219705 5.039467 4.713816 3.507318 2.171113 14 Cl 3.931706 3.311940 2.763695 1.852835 2.803661 15 H 3.960384 3.498781 2.171499 1.092799 2.171990 16 H 2.818034 2.167040 1.100600 2.124599 2.810770 17 H 3.493770 2.183457 1.095101 2.163249 3.492182 18 H 2.166739 1.097031 2.160087 2.857753 3.408931 19 H 2.175385 1.096971 2.164135 3.492595 3.972919 20 H 1.100588 2.165387 2.828727 3.384086 2.838600 21 H 1.097050 2.172837 3.487384 3.972755 3.499523 6 7 8 9 10 6 C 0.000000 7 H 1.097640 0.000000 8 H 1.097932 1.760746 0.000000 9 H 2.144954 2.481336 3.053595 0.000000 10 C 2.554966 2.754842 2.795743 2.141485 0.000000 11 H 2.817513 3.099001 2.613099 3.066296 1.094426 12 H 3.511936 3.769560 3.798074 2.504409 1.096687 13 H 2.809152 2.559548 3.164032 2.460936 1.096008 14 Cl 3.331325 4.306503 2.951334 3.728952 3.214029 15 H 3.491150 4.310786 3.839035 2.416346 2.791642 16 H 3.363714 4.175436 4.048838 2.532591 4.210860 17 H 3.956946 4.991879 4.203152 3.722461 4.724723 18 H 2.835361 3.836282 2.689760 3.994823 4.660017 19 H 3.491491 4.323462 3.839534 4.091868 5.462255 20 H 2.164994 2.473003 3.071513 2.591331 4.230650 21 H 2.172854 2.517653 2.482688 3.764285 4.721329 11 12 13 14 15 11 H 0.000000 12 H 1.770673 0.000000 13 H 1.773505 1.772714 0.000000 14 Cl 2.861573 3.483704 4.245352 0.000000 15 H 3.240310 2.559311 3.759086 2.355483 0.000000 16 H 4.817889 4.392576 4.863049 3.715448 2.429654 17 H 4.983452 4.883429 5.613636 2.872220 2.504415 18 H 4.632576 5.319607 5.345167 2.935611 3.852855 19 H 5.747962 6.030355 6.025462 4.278669 4.313997 20 H 4.798779 4.932779 4.388512 4.703552 4.189934 21 H 4.919428 5.630724 4.904728 4.641932 5.001241 16 17 18 19 20 16 H 0.000000 17 H 1.764023 0.000000 18 H 3.066919 2.483561 0.000000 19 H 2.474732 2.519926 1.760968 0.000000 20 H 2.664712 3.830910 3.069246 2.472921 0.000000 21 H 3.821570 4.328979 2.477257 2.524347 1.760168 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987074 0.783791 -0.407009 2 6 0 1.917365 -0.727397 -0.141625 3 6 0 0.935844 -1.051925 0.993597 4 6 0 -0.453182 -0.447083 0.768699 5 6 0 -0.392313 1.061276 0.473212 6 6 0 0.593097 1.375783 -0.667661 7 1 0 0.662461 2.464007 -0.793237 8 1 0 0.189303 0.976096 -1.607159 9 1 0 0.029567 1.488720 1.398859 10 6 0 -1.767923 1.698557 0.253888 11 1 0 -2.224214 1.342864 -0.675117 12 1 0 -2.453874 1.462930 1.076490 13 1 0 -1.676847 2.789092 0.193292 14 17 0 -1.300216 -1.364391 -0.600271 15 1 0 -1.098006 -0.635809 1.630554 16 1 0 1.312254 -0.627720 1.936828 17 1 0 0.849197 -2.133346 1.142823 18 1 0 1.597879 -1.247388 -1.053225 19 1 0 2.911369 -1.115763 0.112289 20 1 0 2.437368 1.285873 0.462728 21 1 0 2.647451 0.987070 -1.259123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9889157 1.6213657 1.1327554 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.5620616086 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.003073 0.000275 -0.004252 Ang= 0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -734.793446070 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0057 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 -0.000065699 0.000195800 0.000046804 2 6 0.000113564 -0.000486148 -0.000010832 3 6 0.000061558 0.000395327 -0.000217555 4 6 -0.000935112 0.000515741 0.000237932 5 6 0.000083716 -0.000094441 -0.000123154 6 6 0.000172732 -0.000195959 0.000056354 7 1 0.000185831 0.000093534 0.000034876 8 1 -0.000127274 0.000052588 -0.000028643 9 1 0.000084571 -0.000063917 -0.000055642 10 6 0.000017493 -0.000089459 -0.000068366 11 1 0.000064307 0.000030509 -0.000033883 12 1 0.000028425 -0.000033468 -0.000044193 13 1 -0.000006228 0.000093005 -0.000002795 14 17 0.000277219 -0.000129924 0.000035284 15 1 0.000150775 0.000075828 -0.000060163 16 1 -0.000090130 -0.000297644 0.000078312 17 1 0.000046834 -0.000169266 0.000001790 18 1 -0.000017200 0.000003315 0.000012331 19 1 0.000009616 0.000042405 0.000147476 20 1 -0.000012295 0.000073731 0.000048630 21 1 -0.000042700 -0.000011557 -0.000054562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935112 RMS 0.000187265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185946 RMS 0.000084168 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 DE= -1.15D-04 DEPred=-1.23D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.0182D+00 3.9486D-01 Trust test= 9.28D-01 RLast= 1.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00326 0.00455 0.00490 0.00598 0.01808 Eigenvalues --- 0.01924 0.03245 0.03645 0.04043 0.04192 Eigenvalues --- 0.04697 0.04782 0.04829 0.05177 0.05461 Eigenvalues --- 0.05535 0.05559 0.05691 0.06584 0.07484 Eigenvalues --- 0.08110 0.08142 0.08203 0.08460 0.08599 Eigenvalues --- 0.09363 0.10543 0.11947 0.12970 0.15702 Eigenvalues --- 0.15927 0.16003 0.16027 0.17471 0.17849 Eigenvalues --- 0.19546 0.22446 0.26962 0.27589 0.27885 Eigenvalues --- 0.28639 0.29126 0.29420 0.31652 0.33631 Eigenvalues --- 0.33712 0.33733 0.33838 0.33943 0.33975 Eigenvalues --- 0.34012 0.34037 0.34095 0.34183 0.34445 Eigenvalues --- 0.34541 0.39142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.10384276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08515 -0.07359 -0.01155 Iteration 1 RMS(Cart)= 0.00323656 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90242 0.00006 -0.00022 0.00079 0.00057 2.90299 R2 2.90401 0.00009 -0.00025 0.00073 0.00048 2.90450 R3 2.07981 -0.00008 0.00001 -0.00023 -0.00022 2.07959 R4 2.07312 0.00006 -0.00001 0.00014 0.00014 2.07326 R5 2.90147 -0.00014 -0.00019 -0.00004 -0.00022 2.90125 R6 2.07309 0.00002 -0.00008 0.00018 0.00011 2.07320 R7 2.07298 0.00001 -0.00004 0.00009 0.00005 2.07303 R8 2.89431 0.00012 -0.00051 0.00072 0.00021 2.89452 R9 2.07983 0.00019 0.00000 0.00041 0.00041 2.08025 R10 2.06944 -0.00000 -0.00001 0.00001 0.00000 2.06944 R11 2.90684 0.00015 -0.00016 0.00049 0.00033 2.90717 R12 3.50135 -0.00018 0.00124 -0.00306 -0.00182 3.49953 R13 2.06509 0.00012 -0.00001 0.00051 0.00050 2.06559 R14 2.91014 -0.00015 -0.00007 -0.00055 -0.00062 2.90952 R15 2.08514 0.00011 -0.00005 0.00025 0.00020 2.08534 R16 2.89476 0.00011 -0.00028 0.00058 0.00030 2.89506 R17 2.07424 -0.00003 -0.00002 -0.00004 -0.00006 2.07418 R18 2.07479 0.00009 -0.00008 0.00040 0.00031 2.07511 R19 2.06816 -0.00001 0.00003 -0.00001 0.00002 2.06819 R20 2.07244 0.00001 0.00001 -0.00003 -0.00001 2.07243 R21 2.07116 -0.00000 -0.00002 0.00005 0.00003 2.07119 A1 1.94676 0.00013 -0.00004 0.00110 0.00106 1.94782 A2 1.90803 -0.00008 -0.00003 -0.00072 -0.00074 1.90729 A3 1.92181 0.00001 0.00002 0.00037 0.00040 1.92220 A4 1.90650 -0.00007 0.00015 -0.00086 -0.00071 1.90579 A5 1.92081 -0.00001 -0.00011 0.00022 0.00011 1.92092 A6 1.85771 0.00002 -0.00000 -0.00019 -0.00020 1.85752 A7 1.94414 -0.00012 -0.00028 0.00056 0.00027 1.94441 A8 1.91347 0.00001 0.00032 -0.00110 -0.00077 1.91270 A9 1.92539 0.00015 -0.00030 0.00172 0.00143 1.92682 A10 1.90502 0.00001 -0.00007 -0.00046 -0.00053 1.90449 A11 1.91059 0.00000 0.00024 -0.00018 0.00006 1.91065 A12 1.86338 -0.00005 0.00011 -0.00061 -0.00051 1.86287 A13 1.96895 0.00007 -0.00022 0.00063 0.00040 1.96935 A14 1.91087 -0.00015 0.00049 -0.00170 -0.00122 1.90965 A15 1.93912 -0.00001 0.00014 0.00007 0.00022 1.93934 A16 1.85855 0.00015 -0.00118 0.00226 0.00108 1.85963 A17 1.91583 -0.00000 0.00027 0.00055 0.00082 1.91665 A18 1.86596 -0.00007 0.00049 -0.00188 -0.00139 1.86456 A19 1.96012 -0.00003 -0.00109 0.00037 -0.00074 1.95938 A20 1.90454 0.00009 0.00011 0.00122 0.00133 1.90586 A21 1.92957 0.00005 0.00009 0.00013 0.00022 1.92979 A22 1.94081 0.00018 -0.00036 0.00189 0.00153 1.94235 A23 1.92218 -0.00017 0.00048 -0.00198 -0.00150 1.92068 A24 1.80026 -0.00012 0.00096 -0.00176 -0.00080 1.79946 A25 1.94754 -0.00009 0.00001 -0.00129 -0.00129 1.94625 A26 1.80682 0.00004 -0.00045 0.00041 -0.00004 1.80678 A27 1.98222 0.00007 -0.00045 0.00153 0.00108 1.98330 A28 1.87310 -0.00000 0.00054 -0.00050 0.00004 1.87313 A29 1.96448 0.00006 -0.00024 0.00098 0.00074 1.96521 A30 1.87790 -0.00008 0.00069 -0.00133 -0.00064 1.87726 A31 1.95639 0.00002 0.00004 0.00039 0.00043 1.95682 A32 1.92197 0.00011 -0.00029 0.00116 0.00087 1.92285 A33 1.91613 -0.00005 0.00024 -0.00067 -0.00042 1.91571 A34 1.90463 -0.00016 0.00032 -0.00187 -0.00155 1.90308 A35 1.90102 0.00009 -0.00035 0.00124 0.00089 1.90191 A36 1.86112 -0.00001 0.00004 -0.00029 -0.00025 1.86086 A37 1.93984 0.00010 -0.00046 0.00110 0.00064 1.94048 A38 1.94433 -0.00003 0.00018 -0.00041 -0.00023 1.94410 A39 1.92542 0.00008 0.00028 0.00020 0.00048 1.92590 A40 1.88189 -0.00003 0.00004 -0.00009 -0.00005 1.88184 A41 1.88714 -0.00009 -0.00000 -0.00056 -0.00056 1.88658 A42 1.88307 -0.00004 -0.00003 -0.00029 -0.00032 1.88275 D1 -0.94548 0.00010 0.00011 0.00395 0.00407 -0.94141 D2 1.16492 0.00004 0.00006 0.00300 0.00306 1.16798 D3 -3.07101 0.00008 0.00021 0.00262 0.00282 -3.06819 D4 1.16482 0.00004 0.00026 0.00310 0.00337 1.16819 D5 -3.00796 -0.00002 0.00021 0.00215 0.00236 -3.00560 D6 -0.96071 0.00002 0.00036 0.00177 0.00212 -0.95859 D7 -3.08332 0.00002 0.00026 0.00266 0.00292 -3.08039 D8 -0.97291 -0.00004 0.00020 0.00171 0.00191 -0.97100 D9 1.07433 0.00000 0.00035 0.00132 0.00168 1.07601 D10 0.95746 -0.00000 -0.00082 -0.00092 -0.00174 0.95571 D11 3.08136 -0.00012 -0.00059 -0.00223 -0.00282 3.07854 D12 -1.15777 -0.00009 -0.00057 -0.00229 -0.00286 -1.16063 D13 -1.15374 0.00006 -0.00087 -0.00015 -0.00102 -1.15476 D14 0.97016 -0.00005 -0.00064 -0.00146 -0.00210 0.96806 D15 3.01422 -0.00002 -0.00062 -0.00152 -0.00214 3.01208 D16 3.09587 0.00009 -0.00089 0.00046 -0.00043 3.09543 D17 -1.06342 -0.00002 -0.00066 -0.00085 -0.00151 -1.06493 D18 0.98064 0.00000 -0.00064 -0.00091 -0.00155 0.97909 D19 0.92844 -0.00002 0.00175 -0.00361 -0.00187 0.92658 D20 -1.13778 -0.00016 0.00304 -0.00570 -0.00266 -1.14044 D21 3.08838 0.00002 0.00205 -0.00237 -0.00032 3.08806 D22 -1.18690 0.00004 0.00157 -0.00229 -0.00072 -1.18762 D23 3.03006 -0.00010 0.00286 -0.00438 -0.00151 3.02855 D24 0.97303 0.00008 0.00188 -0.00105 0.00083 0.97386 D25 3.06254 0.00009 0.00134 -0.00119 0.00016 3.06270 D26 0.99632 -0.00005 0.00264 -0.00328 -0.00064 0.99568 D27 -1.06071 0.00013 0.00165 0.00006 0.00170 -1.05901 D28 -0.91246 -0.00014 -0.00237 0.00002 -0.00235 -0.91480 D29 1.24784 0.00012 -0.00352 0.00359 0.00008 1.24791 D30 -3.06704 0.00006 -0.00227 0.00224 -0.00003 -3.06707 D31 1.18409 -0.00018 -0.00268 -0.00022 -0.00290 1.18119 D32 -2.93880 0.00008 -0.00383 0.00335 -0.00048 -2.93928 D33 -0.97049 0.00002 -0.00258 0.00200 -0.00059 -0.97107 D34 -3.08520 -0.00018 -0.00260 -0.00094 -0.00354 -3.08874 D35 -0.92490 0.00008 -0.00375 0.00263 -0.00112 -0.92602 D36 1.04341 0.00002 -0.00250 0.00127 -0.00123 1.04218 D37 0.90628 0.00008 0.00159 0.00208 0.00366 0.90994 D38 -1.10288 0.00010 0.00120 0.00302 0.00422 -1.09865 D39 -3.13392 0.00014 0.00087 0.00361 0.00448 -3.12943 D40 -1.23366 -0.00014 0.00252 -0.00117 0.00134 -1.23231 D41 3.04037 -0.00013 0.00214 -0.00023 0.00191 3.04228 D42 1.00933 -0.00009 0.00180 0.00036 0.00216 1.01150 D43 3.06499 -0.00000 0.00128 0.00105 0.00232 3.06731 D44 1.05583 0.00002 0.00089 0.00199 0.00288 1.05871 D45 -0.97521 0.00006 0.00056 0.00258 0.00314 -0.97207 D46 -0.93331 0.00000 -0.00025 -0.00150 -0.00175 -0.93506 D47 -3.06712 -0.00004 -0.00014 -0.00192 -0.00205 -3.06917 D48 1.19060 0.00001 -0.00016 -0.00123 -0.00139 1.18921 D49 1.03465 0.00001 -0.00048 -0.00194 -0.00242 1.03223 D50 -1.09915 -0.00004 -0.00036 -0.00237 -0.00273 -1.10188 D51 -3.12462 0.00002 -0.00039 -0.00168 -0.00206 -3.12669 D52 3.09748 -0.00006 0.00057 -0.00332 -0.00276 3.09473 D53 0.96368 -0.00011 0.00068 -0.00375 -0.00306 0.96061 D54 -1.06179 -0.00005 0.00066 -0.00306 -0.00240 -1.06419 D55 -1.19166 0.00004 0.00163 0.00664 0.00827 -1.18339 D56 0.90746 0.00005 0.00149 0.00699 0.00848 0.91595 D57 2.99840 0.00004 0.00175 0.00649 0.00825 3.00665 D58 1.04262 0.00002 0.00104 0.00703 0.00807 1.05068 D59 -3.14144 0.00004 0.00090 0.00738 0.00828 -3.13316 D60 -1.05050 0.00003 0.00116 0.00688 0.00804 -1.04246 D61 3.10262 0.00000 0.00200 0.00613 0.00813 3.11075 D62 -1.08144 0.00002 0.00185 0.00649 0.00834 -1.07309 D63 1.00950 0.00000 0.00212 0.00599 0.00811 1.01761 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014964 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-5.519646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017956 0.000986 0.004060 2 6 0 0.046502 -0.049283 1.539168 3 6 0 1.485680 -0.035000 2.073616 4 6 0 2.312459 1.131246 1.523660 5 6 0 2.269745 1.202652 -0.012497 6 6 0 0.822623 1.193002 -0.538119 7 1 0 0.840375 1.169973 -1.635341 8 1 0 0.332474 2.132936 -0.251592 9 1 0 2.740233 0.255627 -0.327985 10 6 0 3.100896 2.348992 -0.597403 11 1 0 2.666311 3.321265 -0.345181 12 1 0 4.129265 2.332095 -0.216771 13 1 0 3.145101 2.268935 -1.689606 14 17 0 1.719872 2.711036 2.286895 15 1 0 3.347997 1.063387 1.866948 16 1 0 2.000190 -0.957595 1.763937 17 1 0 1.499778 -0.016283 3.168468 18 1 0 -0.496315 0.813133 1.945602 19 1 0 -0.469426 -0.946826 1.901997 20 1 0 0.439272 -0.932776 -0.397961 21 1 0 -1.018178 0.052830 -0.352890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536196 0.000000 3 C 2.537434 1.535275 0.000000 4 C 2.975133 2.555083 1.531714 0.000000 5 C 2.552417 2.986271 2.549198 1.538408 0.000000 6 C 1.536993 2.541801 2.961214 2.544476 1.539654 7 H 2.174980 3.492038 3.952814 3.485372 2.162820 8 H 2.170136 2.837373 3.381779 2.841698 2.162317 9 H 2.754249 3.291719 2.725079 2.092435 1.103516 10 C 3.921659 4.432379 3.927682 2.569717 1.532000 11 H 4.261455 4.666344 4.302207 2.900682 2.180932 12 H 4.731353 5.042146 4.223453 2.787817 2.185219 13 H 4.217953 5.039884 4.714195 3.508946 2.171612 14 Cl 3.930932 3.313401 2.764245 1.851871 2.804423 15 H 3.960836 3.499334 2.171955 1.093064 2.171252 16 H 2.818741 2.166206 1.100820 2.125677 2.809812 17 H 3.494220 2.183511 1.095103 2.163947 3.492447 18 H 2.166481 1.097088 2.159634 2.858049 3.411300 19 H 2.176707 1.097000 2.164098 3.492908 3.973487 20 H 1.100473 2.165017 2.830136 3.385505 2.838885 21 H 1.097121 2.173443 3.487829 3.972099 3.499771 6 7 8 9 10 6 C 0.000000 7 H 1.097608 0.000000 8 H 1.098099 1.760689 0.000000 9 H 2.144774 2.480860 3.054084 0.000000 10 C 2.555457 2.752700 2.798290 2.141224 0.000000 11 H 2.822395 3.102678 2.620626 3.066577 1.094438 12 H 3.512077 3.765590 3.802171 2.500699 1.096681 13 H 2.806681 2.553904 3.161843 2.464009 1.096024 14 Cl 3.330194 4.304919 2.950083 3.729312 3.218305 15 H 3.489794 4.308776 3.837385 2.416523 2.790496 16 H 3.363212 4.174543 4.049077 2.528974 4.209632 17 H 3.957233 4.991853 4.204587 3.719925 4.726509 18 H 2.837739 3.838910 2.693777 3.994403 4.665369 19 H 3.493195 4.325410 3.842646 4.089086 5.464121 20 H 2.164609 2.472558 3.071062 2.590680 4.230133 21 H 2.173212 2.519307 2.482210 3.763961 4.722173 11 12 13 14 15 11 H 0.000000 12 H 1.770645 0.000000 13 H 1.773165 1.772515 0.000000 14 Cl 2.862858 3.495300 4.247269 0.000000 15 H 3.233608 2.561618 3.760796 2.354123 0.000000 16 H 4.816714 4.390698 4.862949 3.716305 2.431370 17 H 4.984551 4.887630 5.615175 2.874697 2.505105 18 H 4.641187 5.327203 5.347336 2.937686 3.853251 19 H 5.753195 6.032285 6.025407 4.280319 4.314499 20 H 4.802016 4.930341 4.386435 4.703803 4.192274 21 H 4.925260 5.631141 4.902124 4.640199 5.001239 16 17 18 19 20 16 H 0.000000 17 H 1.763289 0.000000 18 H 3.066108 2.483490 0.000000 19 H 2.473496 2.519449 1.760704 0.000000 20 H 2.666625 3.831978 3.068519 2.473001 0.000000 21 H 3.822626 4.329532 2.476584 2.526847 1.760003 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984643 0.787788 -0.409084 2 6 0 1.920573 -0.723065 -0.138683 3 6 0 0.937951 -1.048197 0.995254 4 6 0 -0.452714 -0.448099 0.767049 5 6 0 -0.395233 1.060683 0.472135 6 6 0 0.588625 1.375723 -0.669490 7 1 0 0.653850 2.464085 -0.795807 8 1 0 0.185919 0.974094 -1.608822 9 1 0 0.027268 1.488524 1.397442 10 6 0 -1.771867 1.696987 0.255295 11 1 0 -2.233483 1.335459 -0.668827 12 1 0 -2.453510 1.467319 1.083138 13 1 0 -1.681271 2.787103 0.186687 14 17 0 -1.296323 -1.368798 -0.600453 15 1 0 -1.098627 -0.637182 1.628347 16 1 0 1.312886 -0.621132 1.938039 17 1 0 0.855237 -2.129478 1.147700 18 1 0 1.604284 -1.246655 -1.049406 19 1 0 2.915251 -1.108120 0.117751 20 1 0 2.434058 1.293512 0.458850 21 1 0 2.643756 0.991126 -1.262254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9868290 1.6213489 1.1324122 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.5058530788 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000466 -0.000004 -0.001206 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452221 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0057 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 0.000049060 -0.000017304 0.000015587 2 6 -0.000006848 0.000015722 -0.000024359 3 6 0.000119502 0.000086936 -0.000214200 4 6 -0.000213893 0.000219594 0.000152830 5 6 -0.000013969 -0.000070268 0.000011324 6 6 -0.000006212 -0.000044394 -0.000013520 7 1 -0.000021457 -0.000003986 0.000005158 8 1 0.000007253 0.000008861 -0.000035124 9 1 0.000024274 -0.000011920 -0.000025613 10 6 -0.000041422 -0.000039956 0.000062198 11 1 0.000007176 0.000018443 -0.000005456 12 1 0.000024983 -0.000026218 -0.000002650 13 1 -0.000018161 0.000007992 0.000013044 14 17 0.000106071 -0.000017788 0.000009720 15 1 -0.000020657 -0.000039871 -0.000017483 16 1 0.000003019 -0.000082864 0.000033909 17 1 -0.000000024 -0.000029851 0.000013194 18 1 -0.000031248 -0.000001636 0.000033389 19 1 0.000026547 0.000025739 -0.000003927 20 1 0.000001845 -0.000007046 -0.000009821 21 1 0.000004159 0.000009813 0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219594 RMS 0.000061191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098342 RMS 0.000030806 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 DE= -6.15D-06 DEPred=-5.52D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 2.0182D+00 9.1374D-02 Trust test= 1.11D+00 RLast= 3.05D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00283 0.00461 0.00516 0.00639 0.01809 Eigenvalues --- 0.01903 0.03259 0.03610 0.04007 0.04274 Eigenvalues --- 0.04718 0.04781 0.04802 0.05174 0.05450 Eigenvalues --- 0.05525 0.05560 0.05716 0.06554 0.07077 Eigenvalues --- 0.08112 0.08152 0.08197 0.08430 0.08599 Eigenvalues --- 0.08810 0.10664 0.11945 0.12964 0.15803 Eigenvalues --- 0.15915 0.15993 0.16050 0.17485 0.18598 Eigenvalues --- 0.19903 0.22348 0.27002 0.27599 0.27849 Eigenvalues --- 0.28605 0.29181 0.29491 0.32124 0.33656 Eigenvalues --- 0.33693 0.33765 0.33841 0.33868 0.33979 Eigenvalues --- 0.34009 0.34015 0.34114 0.34204 0.34440 Eigenvalues --- 0.34523 0.39601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.65343399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26130 -0.14718 -0.19752 0.08340 Iteration 1 RMS(Cart)= 0.00146823 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90299 -0.00003 -0.00041 0.00029 -0.00012 2.90287 R2 2.90450 -0.00005 -0.00048 0.00036 -0.00013 2.90437 R3 2.07959 0.00001 -0.00007 0.00009 0.00002 2.07961 R4 2.07326 -0.00000 -0.00002 0.00002 -0.00000 2.07326 R5 2.90125 -0.00001 -0.00009 -0.00006 -0.00015 2.90110 R6 2.07320 0.00003 0.00009 0.00005 0.00013 2.07333 R7 2.07303 -0.00003 -0.00008 -0.00002 -0.00010 2.07293 R8 2.89452 -0.00009 -0.00078 0.00048 -0.00029 2.89423 R9 2.08025 0.00006 0.00029 -0.00007 0.00022 2.08047 R10 2.06944 0.00001 -0.00009 0.00015 0.00006 2.06950 R11 2.90717 0.00000 0.00026 -0.00009 0.00018 2.90735 R12 3.49953 -0.00004 -0.00096 0.00009 -0.00088 3.49865 R13 2.06559 -0.00002 0.00060 -0.00055 0.00005 2.06564 R14 2.90952 0.00000 -0.00024 0.00026 0.00002 2.90955 R15 2.08534 0.00003 0.00007 0.00003 0.00010 2.08544 R16 2.89506 -0.00007 -0.00033 0.00008 -0.00026 2.89480 R17 2.07418 -0.00001 -0.00009 0.00009 -0.00000 2.07417 R18 2.07511 -0.00000 0.00009 -0.00004 0.00005 2.07516 R19 2.06819 0.00001 -0.00001 0.00009 0.00008 2.06826 R20 2.07243 0.00002 0.00001 0.00005 0.00007 2.07249 R21 2.07119 -0.00001 -0.00004 0.00001 -0.00003 2.07116 A1 1.94782 0.00002 -0.00010 0.00017 0.00008 1.94790 A2 1.90729 -0.00000 0.00003 -0.00000 0.00003 1.90732 A3 1.92220 -0.00000 0.00001 0.00002 0.00003 1.92223 A4 1.90579 -0.00001 0.00016 -0.00022 -0.00006 1.90573 A5 1.92092 -0.00000 -0.00021 0.00012 -0.00008 1.92084 A6 1.85752 0.00000 0.00012 -0.00012 -0.00000 1.85752 A7 1.94441 -0.00003 -0.00012 -0.00014 -0.00024 1.94416 A8 1.91270 0.00004 0.00003 0.00038 0.00040 1.91311 A9 1.92682 -0.00001 -0.00003 0.00005 0.00001 1.92683 A10 1.90449 0.00001 0.00015 0.00015 0.00030 1.90478 A11 1.91065 -0.00000 0.00019 -0.00044 -0.00025 1.91039 A12 1.86287 -0.00001 -0.00021 -0.00000 -0.00021 1.86266 A13 1.96935 0.00005 0.00059 -0.00030 0.00032 1.96967 A14 1.90965 -0.00004 -0.00008 -0.00007 -0.00015 1.90950 A15 1.93934 -0.00001 0.00013 -0.00036 -0.00024 1.93911 A16 1.85963 0.00004 -0.00021 0.00076 0.00054 1.86018 A17 1.91665 -0.00003 -0.00017 0.00033 0.00014 1.91680 A18 1.86456 -0.00001 -0.00034 -0.00031 -0.00066 1.86391 A19 1.95938 -0.00010 -0.00065 0.00008 -0.00052 1.95886 A20 1.90586 0.00009 0.00030 0.00086 0.00118 1.90704 A21 1.92979 -0.00001 -0.00056 -0.00009 -0.00068 1.92912 A22 1.94235 0.00005 0.00104 -0.00023 0.00081 1.94315 A23 1.92068 0.00001 -0.00052 -0.00025 -0.00079 1.91989 A24 1.79946 -0.00005 0.00046 -0.00041 0.00005 1.79951 A25 1.94625 0.00006 0.00061 -0.00013 0.00051 1.94676 A26 1.80678 0.00002 -0.00013 0.00011 -0.00003 1.80675 A27 1.98330 -0.00008 0.00010 -0.00059 -0.00050 1.98280 A28 1.87313 -0.00003 -0.00022 0.00019 -0.00003 1.87310 A29 1.96521 0.00002 0.00012 0.00004 0.00015 1.96537 A30 1.87726 0.00001 -0.00060 0.00047 -0.00013 1.87713 A31 1.95682 -0.00005 0.00007 -0.00001 0.00008 1.95690 A32 1.92285 -0.00001 -0.00029 0.00012 -0.00017 1.92268 A33 1.91571 0.00004 0.00018 -0.00002 0.00015 1.91586 A34 1.90308 0.00004 -0.00013 0.00013 -0.00000 1.90307 A35 1.90191 0.00001 0.00028 -0.00005 0.00022 1.90213 A36 1.86086 -0.00002 -0.00012 -0.00019 -0.00030 1.86056 A37 1.94048 0.00003 0.00003 0.00036 0.00040 1.94088 A38 1.94410 -0.00002 -0.00009 -0.00012 -0.00021 1.94389 A39 1.92590 -0.00001 0.00024 -0.00032 -0.00008 1.92582 A40 1.88184 0.00001 0.00011 0.00002 0.00013 1.88197 A41 1.88658 -0.00001 -0.00019 -0.00000 -0.00019 1.88638 A42 1.88275 0.00001 -0.00011 0.00005 -0.00006 1.88270 D1 -0.94141 -0.00001 -0.00003 -0.00008 -0.00011 -0.94152 D2 1.16798 0.00001 0.00009 0.00028 0.00038 1.16836 D3 -3.06819 0.00002 -0.00016 0.00054 0.00037 -3.06782 D4 1.16819 -0.00001 0.00013 -0.00024 -0.00011 1.16808 D5 -3.00560 0.00001 0.00025 0.00012 0.00037 -3.00523 D6 -0.95859 0.00001 -0.00000 0.00037 0.00037 -0.95822 D7 -3.08039 -0.00001 0.00029 -0.00037 -0.00008 -3.08047 D8 -0.97100 0.00001 0.00042 -0.00001 0.00041 -0.97059 D9 1.07601 0.00001 0.00016 0.00024 0.00040 1.07641 D10 0.95571 -0.00001 -0.00027 -0.00032 -0.00059 0.95513 D11 3.07854 -0.00000 -0.00059 -0.00007 -0.00065 3.07789 D12 -1.16063 -0.00001 -0.00079 -0.00024 -0.00103 -1.16166 D13 -1.15476 -0.00001 -0.00035 -0.00029 -0.00064 -1.15540 D14 0.96806 -0.00000 -0.00067 -0.00003 -0.00070 0.96736 D15 3.01208 -0.00001 -0.00088 -0.00020 -0.00108 3.01100 D16 3.09543 -0.00000 -0.00047 -0.00009 -0.00055 3.09488 D17 -1.06493 0.00000 -0.00079 0.00016 -0.00062 -1.06555 D18 0.97909 -0.00000 -0.00099 -0.00000 -0.00100 0.97809 D19 0.92658 0.00005 0.00035 0.00041 0.00077 0.92735 D20 -1.14044 -0.00000 0.00029 -0.00030 -0.00002 -1.14046 D21 3.08806 0.00005 0.00067 0.00034 0.00102 3.08908 D22 -1.18762 0.00002 0.00030 -0.00008 0.00022 -1.18740 D23 3.02855 -0.00004 0.00023 -0.00079 -0.00056 3.02798 D24 0.97386 0.00001 0.00062 -0.00015 0.00048 0.97433 D25 3.06270 0.00003 0.00036 0.00008 0.00045 3.06315 D26 0.99568 -0.00003 0.00029 -0.00063 -0.00034 0.99534 D27 -1.05901 0.00002 0.00068 0.00001 0.00070 -1.05831 D28 -0.91480 -0.00004 0.00049 -0.00075 -0.00026 -0.91506 D29 1.24791 0.00003 0.00162 -0.00036 0.00128 1.24919 D30 -3.06707 0.00002 0.00206 -0.00042 0.00163 -3.06544 D31 1.18119 -0.00003 0.00063 -0.00052 0.00011 1.18130 D32 -2.93928 0.00004 0.00177 -0.00012 0.00165 -2.93763 D33 -0.97107 0.00003 0.00220 -0.00019 0.00200 -0.96907 D34 -3.08874 -0.00004 0.00002 -0.00031 -0.00029 -3.08904 D35 -0.92602 0.00003 0.00115 0.00008 0.00124 -0.92478 D36 1.04218 0.00002 0.00159 0.00001 0.00159 1.04377 D37 0.90994 0.00004 -0.00089 0.00037 -0.00051 0.90943 D38 -1.09865 0.00004 -0.00084 0.00015 -0.00069 -1.09935 D39 -3.12943 0.00006 -0.00008 -0.00019 -0.00027 -3.12971 D40 -1.23231 -0.00005 -0.00163 -0.00064 -0.00227 -1.23458 D41 3.04228 -0.00005 -0.00158 -0.00087 -0.00245 3.03983 D42 1.01150 -0.00003 -0.00082 -0.00121 -0.00203 1.00947 D43 3.06731 -0.00003 -0.00247 0.00013 -0.00233 3.06498 D44 1.05871 -0.00003 -0.00242 -0.00009 -0.00251 1.05621 D45 -0.97207 -0.00001 -0.00166 -0.00043 -0.00209 -0.97416 D46 -0.93506 -0.00004 0.00047 0.00027 0.00073 -0.93433 D47 -3.06917 -0.00002 0.00087 0.00002 0.00089 -3.06829 D48 1.18921 -0.00002 0.00093 0.00020 0.00112 1.19034 D49 1.03223 -0.00000 0.00048 0.00044 0.00093 1.03316 D50 -1.10188 0.00002 0.00089 0.00020 0.00109 -1.10080 D51 -3.12669 0.00002 0.00095 0.00037 0.00133 -3.12536 D52 3.09473 -0.00000 -0.00032 0.00116 0.00084 3.09557 D53 0.96061 0.00002 0.00009 0.00091 0.00100 0.96161 D54 -1.06419 0.00002 0.00015 0.00109 0.00124 -1.06295 D55 -1.18339 -0.00001 0.00375 0.00027 0.00401 -1.17938 D56 0.91595 -0.00000 0.00385 0.00047 0.00431 0.92026 D57 3.00665 -0.00001 0.00381 0.00025 0.00405 3.01070 D58 1.05068 0.00002 0.00481 -0.00039 0.00443 1.05511 D59 -3.13316 0.00003 0.00491 -0.00019 0.00473 -3.12843 D60 -1.04246 0.00003 0.00487 -0.00041 0.00447 -1.03800 D61 3.11075 0.00000 0.00424 0.00016 0.00440 3.11515 D62 -1.07309 0.00001 0.00434 0.00036 0.00470 -1.06839 D63 1.01761 0.00001 0.00430 0.00014 0.00444 1.02204 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007194 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-8.102865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018075 0.000517 0.003955 2 6 0 0.046271 -0.048900 1.539032 3 6 0 1.485386 -0.034371 2.073420 4 6 0 2.312190 1.131887 1.523952 5 6 0 2.269544 1.202840 -0.012322 6 6 0 0.822725 1.192197 -0.538793 7 1 0 0.841137 1.167966 -1.635977 8 1 0 0.331999 2.132361 -0.253906 9 1 0 2.740834 0.256047 -0.327489 10 6 0 3.100431 2.349431 -0.596753 11 1 0 2.667966 3.321870 -0.341374 12 1 0 4.129845 2.330090 -0.218973 13 1 0 3.141578 2.271768 -1.689231 14 17 0 1.722612 2.711949 2.287832 15 1 0 3.347919 1.062394 1.866420 16 1 0 1.999775 -0.957312 1.764154 17 1 0 1.499250 -0.016086 3.168313 18 1 0 -0.496973 0.813415 1.945302 19 1 0 -0.469325 -0.946425 1.902218 20 1 0 0.439544 -0.933435 -0.397491 21 1 0 -1.017970 0.052129 -0.353286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536130 0.000000 3 C 2.537105 1.535198 0.000000 4 C 2.975458 2.555167 1.531561 0.000000 5 C 2.552442 2.986050 2.548708 1.538503 0.000000 6 C 1.536925 2.541763 2.960953 2.545007 1.539666 7 H 2.174798 3.491884 3.952252 3.485749 2.162826 8 H 2.170207 2.837987 3.382525 2.843041 2.162511 9 H 2.754736 3.292045 2.724859 2.092525 1.103567 10 C 3.921628 4.431869 3.926920 2.569265 1.531862 11 H 4.262928 4.665973 4.300474 2.898627 2.181124 12 H 4.731095 5.042396 4.223613 2.788789 2.184975 13 H 4.216839 5.038661 4.713681 3.508811 2.171422 14 Cl 3.933624 3.315586 2.764872 1.851408 2.804863 15 H 3.960331 3.499006 2.171353 1.093091 2.170781 16 H 2.818310 2.166119 1.100937 2.126042 2.809786 17 H 3.493897 2.183296 1.095134 2.163941 3.492216 18 H 2.166773 1.097159 2.159838 2.858384 3.411387 19 H 2.176616 1.096947 2.163804 3.492749 3.973186 20 H 1.100483 2.164991 2.829753 3.385897 2.839177 21 H 1.097121 2.173403 3.487574 3.972388 3.499734 6 7 8 9 10 6 C 0.000000 7 H 1.097606 0.000000 8 H 1.098126 1.760511 0.000000 9 H 2.144801 2.480441 3.054252 0.000000 10 C 2.555483 2.753226 2.798013 2.141044 0.000000 11 H 2.824782 3.106864 2.622846 3.066720 1.094478 12 H 3.511998 3.764842 3.803150 2.498556 1.096716 13 H 2.804650 2.552106 3.158057 2.465374 1.096008 14 Cl 3.333055 4.307802 2.954684 3.729361 3.217240 15 H 3.489772 4.308351 3.838800 2.414950 2.790150 16 H 3.362946 4.173744 4.049707 2.529107 4.209498 17 H 3.957306 4.991622 4.205934 3.719707 4.726010 18 H 2.838275 3.839506 2.695057 3.994951 4.665051 19 H 3.493083 4.325134 3.843165 4.089334 5.463577 20 H 2.164511 2.472046 3.071041 2.591468 4.230512 21 H 2.173091 2.519259 2.481866 3.764420 4.722086 11 12 13 14 15 11 H 0.000000 12 H 1.770790 0.000000 13 H 1.773060 1.772493 0.000000 14 Cl 2.859795 3.496378 4.245499 0.000000 15 H 3.231396 2.562680 3.761359 2.353772 0.000000 16 H 4.815716 4.390559 4.863799 3.716790 2.430466 17 H 4.982544 4.888587 5.614913 2.875293 2.505119 18 H 4.640912 5.328399 5.345622 2.940801 3.853752 19 H 5.752794 6.032194 6.024441 4.282170 4.313698 20 H 4.803814 4.929583 4.386674 4.705959 4.191333 21 H 4.927217 5.630910 4.900345 4.643376 5.000872 16 17 18 19 20 16 H 0.000000 17 H 1.762979 0.000000 18 H 3.066274 2.483693 0.000000 19 H 2.472981 2.518693 1.760584 0.000000 20 H 2.666008 3.831379 3.068750 2.472827 0.000000 21 H 3.822212 4.329285 2.476793 2.526939 1.760011 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988070 0.781773 -0.408483 2 6 0 1.918647 -0.729035 -0.139531 3 6 0 0.934751 -1.051392 0.993989 4 6 0 -0.453989 -0.447151 0.766016 5 6 0 -0.391267 1.061705 0.472059 6 6 0 0.594289 1.374938 -0.668614 7 1 0 0.663541 2.463250 -0.793195 8 1 0 0.190640 0.976537 -1.608946 9 1 0 0.031842 1.487572 1.398059 10 6 0 -1.765849 1.702059 0.255094 11 1 0 -2.230272 1.339595 -0.667301 12 1 0 -2.446973 1.477363 1.084772 13 1 0 -1.671483 2.791619 0.183065 14 17 0 -1.302711 -1.364753 -0.599776 15 1 0 -1.099421 -0.633565 1.628290 16 1 0 1.311327 -0.626348 1.937170 17 1 0 0.848980 -2.132514 1.146098 18 1 0 1.601081 -1.251111 -1.050764 19 1 0 2.911795 -1.117742 0.117096 20 1 0 2.439079 1.285136 0.460010 21 1 0 2.648034 0.983626 -1.261346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9879094 1.6202635 1.1317077 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4751524033 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000109 -0.000095 0.001702 Ang= -0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452900 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0057 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 -0.000005840 -0.000006472 -0.000003861 2 6 -0.000008087 0.000026026 -0.000009760 3 6 0.000038052 0.000006265 -0.000004130 4 6 0.000006808 -0.000001934 0.000025336 5 6 -0.000017987 -0.000015260 0.000021170 6 6 0.000000533 0.000019279 0.000003604 7 1 -0.000002746 -0.000002547 0.000001610 8 1 0.000011546 0.000001864 0.000004023 9 1 -0.000010726 0.000011563 -0.000008217 10 6 0.000011510 0.000004459 -0.000022959 11 1 0.000001529 -0.000024509 -0.000003404 12 1 0.000001539 0.000001089 0.000001230 13 1 0.000007906 0.000000168 -0.000007400 14 17 -0.000017785 -0.000041158 0.000005305 15 1 -0.000026282 0.000001895 -0.000000492 16 1 0.000001008 0.000023937 -0.000006342 17 1 0.000000779 0.000004783 0.000013681 18 1 0.000010726 -0.000002932 -0.000006382 19 1 -0.000004209 -0.000004310 -0.000003746 20 1 -0.000000252 -0.000004375 0.000006013 21 1 0.000001979 0.000002169 -0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041158 RMS 0.000012775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052054 RMS 0.000010846 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 DE= -6.79D-07 DEPred=-8.10D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.57D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00290 0.00461 0.00517 0.00696 0.01844 Eigenvalues --- 0.01883 0.03257 0.03594 0.03979 0.04272 Eigenvalues --- 0.04690 0.04785 0.04807 0.05153 0.05444 Eigenvalues --- 0.05546 0.05580 0.05716 0.06376 0.06882 Eigenvalues --- 0.08111 0.08153 0.08203 0.08401 0.08581 Eigenvalues --- 0.08682 0.10862 0.11949 0.12929 0.15759 Eigenvalues --- 0.15970 0.15991 0.16187 0.17417 0.18974 Eigenvalues --- 0.19546 0.21949 0.27032 0.27557 0.27786 Eigenvalues --- 0.28616 0.29203 0.29514 0.31924 0.33657 Eigenvalues --- 0.33710 0.33779 0.33812 0.33929 0.33990 Eigenvalues --- 0.34009 0.34044 0.34120 0.34178 0.34453 Eigenvalues --- 0.34509 0.39555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.83500269D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65092 0.44967 -0.07648 -0.03535 0.01124 Iteration 1 RMS(Cart)= 0.00042962 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90287 -0.00001 -0.00000 0.00002 0.00002 2.90289 R2 2.90437 -0.00001 -0.00002 0.00004 0.00002 2.90439 R3 2.07961 0.00000 -0.00003 0.00004 0.00001 2.07962 R4 2.07326 -0.00000 0.00000 -0.00001 -0.00000 2.07326 R5 2.90110 0.00001 0.00001 0.00004 0.00005 2.90115 R6 2.07333 -0.00001 -0.00003 0.00001 -0.00002 2.07330 R7 2.07293 0.00000 0.00002 -0.00002 0.00001 2.07294 R8 2.89423 -0.00005 -0.00004 -0.00008 -0.00013 2.89410 R9 2.08047 -0.00002 -0.00001 -0.00003 -0.00004 2.08043 R10 2.06950 0.00001 -0.00003 0.00007 0.00003 2.06954 R11 2.90735 0.00002 -0.00002 0.00010 0.00008 2.90743 R12 3.49865 -0.00003 0.00016 -0.00023 -0.00008 3.49858 R13 2.06564 -0.00003 0.00010 -0.00015 -0.00005 2.06560 R14 2.90955 -0.00001 -0.00009 0.00003 -0.00006 2.90949 R15 2.08544 -0.00001 -0.00002 -0.00002 -0.00003 2.08541 R16 2.89480 0.00001 0.00004 -0.00002 0.00002 2.89482 R17 2.07417 -0.00000 -0.00002 0.00002 -0.00000 2.07417 R18 2.07516 -0.00000 0.00001 -0.00002 -0.00001 2.07514 R19 2.06826 -0.00002 -0.00002 -0.00002 -0.00004 2.06822 R20 2.07249 0.00000 -0.00002 0.00002 0.00000 2.07249 R21 2.07116 0.00001 0.00000 0.00001 0.00002 2.07117 A1 1.94790 -0.00001 0.00002 -0.00003 -0.00001 1.94789 A2 1.90732 -0.00000 -0.00005 0.00001 -0.00005 1.90727 A3 1.92223 0.00001 0.00002 0.00002 0.00004 1.92227 A4 1.90573 0.00001 0.00001 0.00002 0.00003 1.90575 A5 1.92084 -0.00000 -0.00000 -0.00001 -0.00001 1.92082 A6 1.85752 -0.00000 0.00000 -0.00000 0.00000 1.85752 A7 1.94416 0.00001 0.00006 0.00001 0.00007 1.94424 A8 1.91311 0.00000 -0.00016 0.00014 -0.00002 1.91309 A9 1.92683 -0.00001 0.00005 -0.00009 -0.00004 1.92679 A10 1.90478 -0.00001 -0.00012 0.00007 -0.00006 1.90473 A11 1.91039 0.00000 0.00014 -0.00013 0.00001 1.91041 A12 1.86266 0.00000 0.00002 0.00001 0.00003 1.86269 A13 1.96967 -0.00001 -0.00002 -0.00014 -0.00015 1.96952 A14 1.90950 0.00001 0.00001 0.00008 0.00009 1.90959 A15 1.93911 0.00000 0.00013 -0.00008 0.00004 1.93915 A16 1.86018 -0.00001 -0.00026 0.00018 -0.00008 1.86010 A17 1.91680 -0.00000 0.00000 0.00004 0.00004 1.91683 A18 1.86391 0.00000 0.00013 -0.00006 0.00008 1.86398 A19 1.95886 0.00001 -0.00006 -0.00011 -0.00016 1.95871 A20 1.90704 -0.00003 -0.00027 0.00010 -0.00017 1.90687 A21 1.92912 -0.00001 0.00017 -0.00011 0.00006 1.92918 A22 1.94315 0.00003 -0.00006 0.00021 0.00014 1.94329 A23 1.91989 0.00000 0.00015 0.00000 0.00015 1.92003 A24 1.79951 0.00001 0.00008 -0.00009 -0.00001 1.79951 A25 1.94676 -0.00001 -0.00017 0.00008 -0.00009 1.94667 A26 1.80675 -0.00000 -0.00005 0.00007 0.00002 1.80677 A27 1.98280 0.00003 0.00022 -0.00002 0.00019 1.98299 A28 1.87310 0.00001 0.00003 -0.00010 -0.00008 1.87303 A29 1.96537 -0.00002 -0.00001 0.00006 0.00005 1.96542 A30 1.87713 -0.00001 -0.00002 -0.00009 -0.00012 1.87702 A31 1.95690 0.00000 0.00001 -0.00010 -0.00008 1.95682 A32 1.92268 -0.00001 0.00005 -0.00007 -0.00002 1.92266 A33 1.91586 0.00001 -0.00003 0.00011 0.00008 1.91594 A34 1.90307 0.00000 -0.00009 0.00014 0.00005 1.90312 A35 1.90213 -0.00001 -0.00001 -0.00005 -0.00006 1.90206 A36 1.86056 0.00000 0.00008 -0.00003 0.00004 1.86060 A37 1.94088 -0.00001 -0.00013 0.00004 -0.00009 1.94079 A38 1.94389 0.00000 0.00006 -0.00004 0.00002 1.94392 A39 1.92582 0.00001 0.00012 -0.00006 0.00006 1.92588 A40 1.88197 0.00000 -0.00003 0.00005 0.00002 1.88199 A41 1.88638 0.00000 0.00000 -0.00000 0.00000 1.88639 A42 1.88270 -0.00000 -0.00002 0.00001 -0.00001 1.88268 D1 -0.94152 0.00000 0.00030 -0.00017 0.00012 -0.94139 D2 1.16836 -0.00000 0.00008 0.00001 0.00009 1.16845 D3 -3.06782 -0.00000 0.00004 0.00004 0.00008 -3.06773 D4 1.16808 0.00000 0.00029 -0.00017 0.00012 1.16820 D5 -3.00523 0.00000 0.00007 0.00001 0.00008 -3.00514 D6 -0.95822 0.00000 0.00003 0.00005 0.00008 -0.95814 D7 -3.08047 0.00000 0.00027 -0.00015 0.00012 -3.08035 D8 -0.97059 0.00000 0.00006 0.00003 0.00008 -0.97051 D9 1.07641 0.00000 0.00002 0.00006 0.00008 1.07650 D10 0.95513 -0.00000 -0.00001 -0.00006 -0.00007 0.95505 D11 3.07789 -0.00000 -0.00009 0.00000 -0.00008 3.07780 D12 -1.16166 0.00000 0.00001 -0.00001 0.00000 -1.16165 D13 -1.15540 0.00000 0.00003 -0.00006 -0.00003 -1.15543 D14 0.96736 0.00000 -0.00004 0.00000 -0.00004 0.96732 D15 3.01100 0.00001 0.00006 -0.00001 0.00005 3.01105 D16 3.09488 -0.00000 0.00002 -0.00006 -0.00004 3.09484 D17 -1.06555 0.00000 -0.00005 0.00000 -0.00005 -1.06560 D18 0.97809 0.00000 0.00005 -0.00001 0.00004 0.97813 D19 0.92735 0.00001 -0.00018 0.00031 0.00013 0.92748 D20 -1.14046 0.00001 0.00015 0.00013 0.00027 -1.14018 D21 3.08908 0.00000 -0.00010 0.00020 0.00010 3.08918 D22 -1.18740 0.00000 0.00006 0.00009 0.00015 -1.18725 D23 3.02798 0.00001 0.00038 -0.00009 0.00029 3.02827 D24 0.97433 -0.00000 0.00014 -0.00002 0.00012 0.97445 D25 3.06315 0.00000 0.00002 0.00012 0.00014 3.06329 D26 0.99534 0.00001 0.00035 -0.00007 0.00028 0.99562 D27 -1.05831 -0.00000 0.00010 0.00000 0.00011 -1.05820 D28 -0.91506 -0.00000 -0.00019 -0.00025 -0.00044 -0.91550 D29 1.24919 0.00001 -0.00051 0.00002 -0.00049 1.24870 D30 -3.06544 -0.00001 -0.00047 -0.00009 -0.00056 -3.06600 D31 1.18130 -0.00000 -0.00036 -0.00012 -0.00048 1.18083 D32 -2.93763 0.00001 -0.00068 0.00015 -0.00053 -2.93816 D33 -0.96907 -0.00000 -0.00064 0.00004 -0.00060 -0.96967 D34 -3.08904 -0.00000 -0.00034 -0.00007 -0.00041 -3.08945 D35 -0.92478 0.00001 -0.00066 0.00020 -0.00046 -0.92524 D36 1.04377 -0.00000 -0.00062 0.00009 -0.00053 1.04324 D37 0.90943 0.00001 0.00041 0.00019 0.00060 0.91004 D38 -1.09935 0.00000 0.00049 0.00024 0.00072 -1.09862 D39 -3.12971 0.00000 0.00044 0.00032 0.00076 -3.12895 D40 -1.23458 0.00003 0.00085 -0.00002 0.00083 -1.23375 D41 3.03983 0.00002 0.00092 0.00003 0.00095 3.04078 D42 1.00947 0.00003 0.00088 0.00011 0.00099 1.01045 D43 3.06498 0.00001 0.00070 -0.00003 0.00068 3.06566 D44 1.05621 -0.00000 0.00078 0.00002 0.00079 1.05700 D45 -0.97416 0.00000 0.00073 0.00010 0.00083 -0.97333 D46 -0.93433 0.00000 -0.00032 0.00000 -0.00031 -0.93464 D47 -3.06829 0.00001 -0.00032 0.00006 -0.00027 -3.06855 D48 1.19034 0.00001 -0.00036 0.00005 -0.00031 1.19003 D49 1.03316 0.00000 -0.00045 0.00007 -0.00037 1.03278 D50 -1.10080 0.00001 -0.00045 0.00012 -0.00033 -1.10112 D51 -3.12536 0.00001 -0.00049 0.00011 -0.00037 -3.12573 D52 3.09557 -0.00001 -0.00046 -0.00008 -0.00054 3.09503 D53 0.96161 -0.00001 -0.00047 -0.00003 -0.00049 0.96112 D54 -1.06295 -0.00001 -0.00050 -0.00003 -0.00054 -1.06349 D55 -1.17938 -0.00000 -0.00019 -0.00012 -0.00031 -1.17969 D56 0.92026 -0.00000 -0.00028 -0.00005 -0.00034 0.91992 D57 3.01070 0.00000 -0.00019 -0.00011 -0.00030 3.01040 D58 1.05511 -0.00000 -0.00025 0.00002 -0.00023 1.05488 D59 -3.12843 -0.00000 -0.00034 0.00008 -0.00025 -3.12869 D60 -1.03800 0.00000 -0.00024 0.00003 -0.00021 -1.03821 D61 3.11515 -0.00000 -0.00023 -0.00014 -0.00037 3.11478 D62 -1.06839 -0.00001 -0.00032 -0.00007 -0.00039 -1.06879 D63 1.02204 -0.00000 -0.00023 -0.00013 -0.00036 1.02169 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-8.948286D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018034 0.000685 0.003960 2 6 0 0.046423 -0.049019 1.539034 3 6 0 1.485588 -0.034444 2.073360 4 6 0 2.311968 1.132131 1.524114 5 6 0 2.269448 1.202923 -0.012214 6 6 0 0.822650 1.192464 -0.538653 7 1 0 0.840988 1.168381 -1.635840 8 1 0 0.332046 2.132621 -0.253562 9 1 0 2.740475 0.255981 -0.327258 10 6 0 3.100671 2.349106 -0.596991 11 1 0 2.668283 3.321674 -0.342072 12 1 0 4.130011 2.329767 -0.219005 13 1 0 3.142033 2.271022 -1.689441 14 17 0 1.721311 2.711734 2.288013 15 1 0 3.347623 1.063189 1.866842 16 1 0 2.000211 -0.957101 1.763706 17 1 0 1.499553 -0.016466 3.168274 18 1 0 -0.496825 0.813181 1.945508 19 1 0 -0.469081 -0.946659 1.902078 20 1 0 0.439444 -0.933220 -0.397667 21 1 0 -1.018040 0.052383 -0.353182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.537196 1.535224 0.000000 4 C 2.975428 2.555002 1.531494 0.000000 5 C 2.552353 2.985895 2.548555 1.538545 0.000000 6 C 1.536936 2.541770 2.960980 2.544939 1.539634 7 H 2.174790 3.491880 3.952273 3.485743 2.162835 8 H 2.170270 2.838051 3.382513 2.842746 2.162432 9 H 2.754372 3.291503 2.724345 2.092567 1.103549 10 C 3.921591 4.431934 3.926905 2.569468 1.531872 11 H 4.262924 4.666292 4.300768 2.898915 2.181050 12 H 4.731035 5.042322 4.223435 2.788920 2.185002 13 H 4.216801 5.038695 4.713561 3.508991 2.171482 14 Cl 3.932916 3.314811 2.764622 1.851368 2.804996 15 H 3.960480 3.498912 2.171318 1.093067 2.170906 16 H 2.818349 2.166190 1.100917 2.125909 2.809286 17 H 3.494006 2.183362 1.095151 2.163922 3.492156 18 H 2.166757 1.097146 2.159809 2.858080 3.411281 19 H 2.176602 1.096951 2.163840 3.492629 3.973004 20 H 1.100487 2.164969 2.829874 3.386040 2.839119 21 H 1.097120 2.173442 3.487664 3.972286 3.499655 6 7 8 9 10 6 C 0.000000 7 H 1.097605 0.000000 8 H 1.098119 1.760532 0.000000 9 H 2.144701 2.480506 3.054135 0.000000 10 C 2.555505 2.753086 2.798231 2.140951 0.000000 11 H 2.824631 3.106366 2.622915 3.066579 1.094455 12 H 3.512018 3.764825 3.803236 2.498623 1.096717 13 H 2.804842 2.552155 3.158628 2.465195 1.096018 14 Cl 3.332539 4.307381 2.953816 3.729485 3.218288 15 H 3.489786 4.308487 3.838424 2.415427 2.790169 16 H 3.362757 4.173535 4.049510 2.528179 4.208908 17 H 3.957400 4.991702 4.206021 3.719256 4.726175 18 H 2.838296 3.839527 2.695154 3.994502 4.665334 19 H 3.493076 4.325106 3.843247 4.088708 5.463565 20 H 2.164545 2.472052 3.071104 2.591119 4.230310 21 H 2.173091 2.519256 2.481944 3.764115 4.722093 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 H 1.773052 1.772494 0.000000 14 Cl 2.861141 3.497553 4.246507 0.000000 15 H 3.231340 2.562637 3.761420 2.353715 0.000000 16 H 4.815448 4.389840 4.863000 3.716589 2.430581 17 H 4.983135 4.888536 5.614957 2.875258 2.504944 18 H 4.641494 5.328485 5.345974 2.939717 3.853371 19 H 5.753080 6.032048 6.024336 4.281424 4.313694 20 H 4.803638 4.929431 4.386324 4.705502 4.191796 21 H 4.927207 5.630889 4.900424 4.642424 5.000925 16 17 18 19 20 16 H 0.000000 17 H 1.763027 0.000000 18 H 3.066291 2.483746 0.000000 19 H 2.473188 2.518736 1.760594 0.000000 20 H 2.666102 3.831476 3.068711 2.472737 0.000000 21 H 3.822318 4.329396 2.476784 2.526982 1.760015 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987292 0.782883 -0.408759 2 6 0 1.918856 -0.727841 -0.139022 3 6 0 0.935132 -1.050369 0.994634 4 6 0 -0.453945 -0.447306 0.766046 5 6 0 -0.392079 1.061577 0.471826 6 6 0 0.593093 1.375010 -0.669081 7 1 0 0.661638 2.463310 -0.794143 8 1 0 0.189553 0.975908 -1.609154 9 1 0 0.031098 1.487818 1.397602 10 6 0 -1.766937 1.701472 0.255195 11 1 0 -2.231307 1.338919 -0.667164 12 1 0 -2.447860 1.476410 1.084941 13 1 0 -1.673038 2.791090 0.183275 14 17 0 -1.301134 -1.365963 -0.599934 15 1 0 -1.099613 -0.634135 1.628023 16 1 0 1.311152 -0.624419 1.937605 17 1 0 0.850165 -2.131486 1.147348 18 1 0 1.601636 -1.250571 -1.049985 19 1 0 2.912277 -1.115729 0.117804 20 1 0 2.438055 1.286938 0.459464 21 1 0 2.647051 0.984761 -1.261775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872898 1.6206713 1.1318720 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4823540328 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000046 -0.000347 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452982 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0057 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 0.000001280 -0.000001308 0.000003845 2 6 -0.000013246 0.000004194 -0.000003495 3 6 0.000016668 -0.000001349 -0.000006720 4 6 0.000005166 0.000013794 0.000002554 5 6 0.000003260 -0.000019125 0.000018273 6 6 -0.000003361 0.000009870 -0.000001630 7 1 -0.000000832 -0.000000432 0.000000990 8 1 0.000001458 -0.000000533 -0.000000399 9 1 -0.000001337 -0.000000769 0.000000553 10 6 0.000001671 0.000005543 0.000002739 11 1 0.000000338 0.000000333 0.000000391 12 1 -0.000000203 -0.000000494 0.000002052 13 1 0.000001043 -0.000002261 0.000001610 14 17 0.000002165 -0.000008627 -0.000011151 15 1 -0.000008253 -0.000003367 -0.000007999 16 1 -0.000004312 0.000005010 -0.000000261 17 1 -0.000004193 0.000001930 0.000001227 18 1 0.000005330 -0.000002975 -0.000001560 19 1 -0.000003620 -0.000001624 -0.000002506 20 1 0.000000701 0.000001790 0.000000923 21 1 0.000000277 0.000000403 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019125 RMS 0.000005822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022344 RMS 0.000003381 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 15 DE= -8.25D-08 DEPred=-8.95D-08 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.34D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00295 0.00463 0.00519 0.00709 0.01861 Eigenvalues --- 0.01918 0.03299 0.03589 0.03955 0.04262 Eigenvalues --- 0.04698 0.04778 0.04803 0.05145 0.05441 Eigenvalues --- 0.05528 0.05558 0.05720 0.06481 0.06906 Eigenvalues --- 0.08113 0.08152 0.08203 0.08416 0.08670 Eigenvalues --- 0.08753 0.10945 0.11923 0.12994 0.15868 Eigenvalues --- 0.15983 0.15993 0.16373 0.17463 0.19184 Eigenvalues --- 0.19903 0.22043 0.27015 0.27525 0.28002 Eigenvalues --- 0.28807 0.29099 0.30657 0.31534 0.33651 Eigenvalues --- 0.33713 0.33774 0.33826 0.33914 0.33989 Eigenvalues --- 0.34016 0.34096 0.34129 0.34199 0.34457 Eigenvalues --- 0.34651 0.39076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-5.20144820D-09. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.90392 0.03830 0.06300 -0.00563 0.00041 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90289 -0.00001 0.00001 -0.00003 -0.00002 2.90287 R2 2.90439 -0.00000 0.00001 -0.00001 -0.00000 2.90439 R3 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 R4 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R5 2.90115 0.00001 0.00000 0.00002 0.00003 2.90118 R6 2.07330 -0.00001 -0.00000 -0.00002 -0.00002 2.07328 R7 2.07294 0.00000 0.00001 0.00000 0.00001 2.07295 R8 2.89410 -0.00001 0.00003 -0.00004 -0.00001 2.89410 R9 2.08043 -0.00001 -0.00001 -0.00001 -0.00002 2.08041 R10 2.06954 0.00000 -0.00001 0.00001 0.00001 2.06954 R11 2.90743 -0.00002 -0.00002 -0.00004 -0.00005 2.90738 R12 3.49858 -0.00001 0.00004 -0.00009 -0.00005 3.49853 R13 2.06560 -0.00001 0.00000 -0.00002 -0.00002 2.06558 R14 2.90949 0.00000 0.00000 0.00000 0.00000 2.90949 R15 2.08541 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 R16 2.89482 0.00000 0.00002 -0.00001 0.00001 2.89483 R17 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 R18 2.07514 -0.00000 0.00000 -0.00001 -0.00000 2.07514 R19 2.06822 0.00000 -0.00000 0.00000 0.00000 2.06822 R20 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A1 1.94789 -0.00000 0.00000 -0.00000 -0.00000 1.94789 A2 1.90727 0.00000 -0.00000 -0.00001 -0.00001 1.90726 A3 1.92227 -0.00000 -0.00000 0.00000 0.00000 1.92227 A4 1.90575 -0.00000 -0.00000 -0.00000 -0.00001 1.90575 A5 1.92082 0.00000 0.00001 0.00001 0.00001 1.92084 A6 1.85752 0.00000 -0.00000 0.00001 0.00001 1.85753 A7 1.94424 -0.00000 0.00001 -0.00001 -0.00000 1.94423 A8 1.91309 0.00000 -0.00003 0.00003 0.00001 1.91309 A9 1.92679 -0.00000 0.00001 -0.00003 -0.00002 1.92677 A10 1.90473 -0.00000 -0.00001 -0.00002 -0.00003 1.90470 A11 1.91041 0.00000 0.00001 0.00002 0.00003 1.91044 A12 1.86269 0.00000 0.00001 0.00001 0.00001 1.86270 A13 1.96952 0.00000 -0.00000 0.00001 0.00001 1.96953 A14 1.90959 -0.00000 -0.00001 0.00001 -0.00000 1.90959 A15 1.93915 -0.00000 0.00001 -0.00004 -0.00003 1.93912 A16 1.86010 -0.00000 -0.00001 -0.00000 -0.00001 1.86008 A17 1.91683 0.00000 -0.00001 0.00001 0.00000 1.91683 A18 1.86398 0.00000 0.00002 0.00001 0.00003 1.86401 A19 1.95871 -0.00000 0.00005 -0.00006 -0.00002 1.95869 A20 1.90687 0.00001 -0.00005 0.00007 0.00002 1.90689 A21 1.92918 0.00000 0.00003 -0.00003 0.00001 1.92918 A22 1.94329 -0.00001 -0.00005 0.00002 -0.00003 1.94326 A23 1.92003 -0.00000 0.00002 -0.00005 -0.00003 1.92001 A24 1.79951 0.00000 -0.00001 0.00006 0.00005 1.79955 A25 1.94667 0.00000 -0.00003 0.00001 -0.00002 1.94666 A26 1.80677 0.00000 0.00000 0.00003 0.00003 1.80680 A27 1.98299 -0.00001 0.00002 -0.00006 -0.00005 1.98295 A28 1.87303 -0.00000 0.00001 0.00002 0.00003 1.87306 A29 1.96542 -0.00000 -0.00001 -0.00001 -0.00002 1.96539 A30 1.87702 0.00000 0.00001 0.00002 0.00004 1.87705 A31 1.95682 -0.00000 0.00001 -0.00004 -0.00003 1.95678 A32 1.92266 -0.00000 0.00002 -0.00003 -0.00001 1.92265 A33 1.91594 0.00000 -0.00002 0.00004 0.00002 1.91596 A34 1.90312 0.00000 -0.00001 0.00003 0.00001 1.90314 A35 1.90206 0.00000 -0.00000 0.00000 0.00000 1.90207 A36 1.86060 -0.00000 0.00001 -0.00000 0.00001 1.86061 A37 1.94079 -0.00000 -0.00001 -0.00000 -0.00001 1.94078 A38 1.94392 -0.00000 0.00001 -0.00001 0.00000 1.94392 A39 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A40 1.88199 0.00000 -0.00001 0.00001 -0.00000 1.88199 A41 1.88639 0.00000 0.00001 -0.00000 0.00001 1.88639 A42 1.88268 0.00000 0.00000 0.00000 0.00000 1.88269 D1 -0.94139 0.00000 0.00002 0.00002 0.00003 -0.94136 D2 1.16845 -0.00000 -0.00001 0.00001 -0.00001 1.16844 D3 -3.06773 -0.00000 -0.00002 0.00002 0.00000 -3.06773 D4 1.16820 0.00000 0.00001 0.00000 0.00001 1.16822 D5 -3.00514 -0.00000 -0.00002 -0.00001 -0.00002 -3.00517 D6 -0.95814 -0.00000 -0.00002 0.00001 -0.00001 -0.95815 D7 -3.08035 0.00000 0.00001 0.00001 0.00001 -3.08034 D8 -0.97051 -0.00000 -0.00002 0.00000 -0.00002 -0.97053 D9 1.07650 -0.00000 -0.00002 0.00001 -0.00001 1.07648 D10 0.95505 0.00000 0.00004 0.00002 0.00005 0.95511 D11 3.07780 0.00000 0.00003 0.00001 0.00004 3.07785 D12 -1.16165 0.00000 0.00005 0.00001 0.00006 -1.16160 D13 -1.15543 0.00000 0.00004 0.00003 0.00007 -1.15536 D14 0.96732 0.00000 0.00004 0.00003 0.00006 0.96738 D15 3.01105 0.00000 0.00005 0.00003 0.00008 3.01113 D16 3.09484 -0.00000 0.00004 0.00002 0.00006 3.09490 D17 -1.06560 -0.00000 0.00004 0.00002 0.00005 -1.06555 D18 0.97813 -0.00000 0.00005 0.00002 0.00007 0.97820 D19 0.92748 -0.00000 -0.00007 0.00002 -0.00006 0.92743 D20 -1.14018 -0.00000 -0.00005 0.00001 -0.00005 -1.14023 D21 3.08918 -0.00000 -0.00008 0.00002 -0.00006 3.08911 D22 -1.18725 -0.00000 -0.00004 -0.00000 -0.00004 -1.18729 D23 3.02827 0.00000 -0.00002 -0.00002 -0.00003 3.02824 D24 0.97445 0.00000 -0.00004 -0.00001 -0.00005 0.97440 D25 3.06329 -0.00000 -0.00004 -0.00001 -0.00006 3.06323 D26 0.99562 -0.00000 -0.00002 -0.00002 -0.00005 0.99558 D27 -1.05820 -0.00000 -0.00005 -0.00001 -0.00006 -1.05827 D28 -0.91550 -0.00000 0.00005 -0.00006 -0.00000 -0.91550 D29 1.24870 -0.00001 -0.00001 -0.00002 -0.00004 1.24867 D30 -3.06600 0.00000 -0.00003 0.00007 0.00004 -3.06596 D31 1.18083 -0.00000 0.00003 -0.00004 -0.00001 1.18082 D32 -2.93816 -0.00001 -0.00003 -0.00001 -0.00004 -2.93819 D33 -0.96967 0.00000 -0.00005 0.00009 0.00003 -0.96963 D34 -3.08945 0.00000 0.00005 -0.00003 0.00002 -3.08943 D35 -0.92524 -0.00000 -0.00002 0.00000 -0.00001 -0.92526 D36 1.04324 0.00000 -0.00004 0.00010 0.00006 1.04330 D37 0.91004 0.00000 -0.00001 0.00010 0.00009 0.91012 D38 -1.09862 0.00000 -0.00001 0.00005 0.00004 -1.09858 D39 -3.12895 -0.00000 -0.00004 0.00004 0.00000 -3.12895 D40 -1.23375 0.00000 0.00005 0.00004 0.00009 -1.23366 D41 3.04078 -0.00000 0.00005 -0.00001 0.00005 3.04083 D42 1.01045 -0.00000 0.00003 -0.00002 0.00000 1.01046 D43 3.06566 0.00000 0.00008 -0.00001 0.00006 3.06572 D44 1.05700 -0.00000 0.00008 -0.00006 0.00002 1.05702 D45 -0.97333 -0.00000 0.00006 -0.00008 -0.00002 -0.97335 D46 -0.93464 -0.00000 -0.00002 -0.00009 -0.00011 -0.93476 D47 -3.06855 -0.00000 -0.00004 -0.00005 -0.00009 -3.06864 D48 1.19003 -0.00000 -0.00004 -0.00007 -0.00011 1.18992 D49 1.03278 -0.00000 -0.00003 -0.00004 -0.00007 1.03272 D50 -1.10112 0.00000 -0.00005 -0.00000 -0.00005 -1.10117 D51 -3.12573 -0.00000 -0.00005 -0.00001 -0.00007 -3.12580 D52 3.09503 0.00000 -0.00001 -0.00000 -0.00001 3.09501 D53 0.96112 0.00000 -0.00003 0.00004 0.00001 0.96113 D54 -1.06349 0.00000 -0.00004 0.00002 -0.00001 -1.06350 D55 -1.17969 -0.00000 -0.00017 0.00001 -0.00016 -1.17985 D56 0.91992 -0.00000 -0.00018 0.00001 -0.00017 0.91975 D57 3.01040 -0.00000 -0.00017 0.00001 -0.00016 3.01024 D58 1.05488 -0.00000 -0.00020 -0.00005 -0.00024 1.05464 D59 -3.12869 -0.00000 -0.00021 -0.00004 -0.00025 -3.12894 D60 -1.03821 -0.00000 -0.00020 -0.00004 -0.00024 -1.03845 D61 3.11478 0.00000 -0.00019 -0.00001 -0.00019 3.11459 D62 -1.06879 -0.00000 -0.00020 -0.00000 -0.00020 -1.06899 D63 1.02169 -0.00000 -0.00019 -0.00001 -0.00020 1.02149 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.484395D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5315 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1009 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5385 -DE/DX = 0.0 ! ! R12 R(4,14) 1.8514 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5396 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1035 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5319 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0976 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0967 -DE/DX = 0.0 ! ! R21 R(10,13) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6058 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2788 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.1377 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.1917 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0551 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3965 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.6119 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.3968 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.1329 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4582 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.7243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.845 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.4115 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.105 -DE/DX = 0.0 ! ! A16 A(4,3,16) 106.5757 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.8264 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.7984 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2255 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.2555 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.5336 -DE/DX = 0.0 ! ! A22 A(5,4,14) 111.3425 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.0099 -DE/DX = 0.0 ! ! A24 A(14,4,15) 103.1041 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5363 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.5205 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.6171 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.3164 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.61 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.5451 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1173 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.1603 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7753 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.041 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9803 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6048 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.199 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3781 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.3448 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.83 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.0821 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.8697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.9378 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.9471 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.7681 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.9331 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.182 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.8972 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.4911 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6061 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.6787 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7206 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.3452 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.5579 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.2011 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.4235 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.5204 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.3211 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -61.0543 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.0427 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.1408 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.3277 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.9968 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -68.0241 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.5073 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.8318 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.5135 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.045 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.6306 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.4544 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 71.5453 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -175.6687 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 67.6564 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -168.3439 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.5579 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.0123 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -53.0126 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7734 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.1412 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.9465 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -179.2757 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.6884 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 174.224 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.8947 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.6493 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 60.5616 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.7676 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.5512 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.8151 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.1834 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 59.1741 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -63.0898 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -179.0912 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.3321 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.0682 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.9333 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -67.5914 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 52.7075 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 172.4831 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 60.4404 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -179.2606 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -59.485 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) 178.4639 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -61.2371 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 58.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018034 0.000685 0.003960 2 6 0 0.046423 -0.049019 1.539034 3 6 0 1.485588 -0.034444 2.073360 4 6 0 2.311968 1.132131 1.524114 5 6 0 2.269448 1.202923 -0.012214 6 6 0 0.822650 1.192464 -0.538653 7 1 0 0.840988 1.168381 -1.635840 8 1 0 0.332046 2.132621 -0.253562 9 1 0 2.740475 0.255981 -0.327258 10 6 0 3.100671 2.349106 -0.596991 11 1 0 2.668283 3.321674 -0.342072 12 1 0 4.130011 2.329767 -0.219005 13 1 0 3.142033 2.271022 -1.689441 14 17 0 1.721311 2.711734 2.288013 15 1 0 3.347623 1.063189 1.866842 16 1 0 2.000211 -0.957101 1.763706 17 1 0 1.499553 -0.016466 3.168274 18 1 0 -0.496825 0.813181 1.945508 19 1 0 -0.469081 -0.946659 1.902078 20 1 0 0.439444 -0.933220 -0.397667 21 1 0 -1.018040 0.052383 -0.353182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.537196 1.535224 0.000000 4 C 2.975428 2.555002 1.531494 0.000000 5 C 2.552353 2.985895 2.548555 1.538545 0.000000 6 C 1.536936 2.541770 2.960980 2.544939 1.539634 7 H 2.174790 3.491880 3.952273 3.485743 2.162835 8 H 2.170270 2.838051 3.382513 2.842746 2.162432 9 H 2.754372 3.291503 2.724345 2.092567 1.103549 10 C 3.921591 4.431934 3.926905 2.569468 1.531872 11 H 4.262924 4.666292 4.300768 2.898915 2.181050 12 H 4.731035 5.042322 4.223435 2.788920 2.185002 13 H 4.216801 5.038695 4.713561 3.508991 2.171482 14 Cl 3.932916 3.314811 2.764622 1.851368 2.804996 15 H 3.960480 3.498912 2.171318 1.093067 2.170906 16 H 2.818349 2.166190 1.100917 2.125909 2.809286 17 H 3.494006 2.183362 1.095151 2.163922 3.492156 18 H 2.166757 1.097146 2.159809 2.858080 3.411281 19 H 2.176602 1.096951 2.163840 3.492629 3.973004 20 H 1.100487 2.164969 2.829874 3.386040 2.839119 21 H 1.097120 2.173442 3.487664 3.972286 3.499655 6 7 8 9 10 6 C 0.000000 7 H 1.097605 0.000000 8 H 1.098119 1.760532 0.000000 9 H 2.144701 2.480506 3.054135 0.000000 10 C 2.555505 2.753086 2.798231 2.140951 0.000000 11 H 2.824631 3.106366 2.622915 3.066579 1.094455 12 H 3.512018 3.764825 3.803236 2.498623 1.096717 13 H 2.804842 2.552155 3.158628 2.465195 1.096018 14 Cl 3.332539 4.307381 2.953816 3.729485 3.218288 15 H 3.489786 4.308487 3.838424 2.415427 2.790169 16 H 3.362757 4.173535 4.049510 2.528179 4.208908 17 H 3.957400 4.991702 4.206021 3.719256 4.726175 18 H 2.838296 3.839527 2.695154 3.994502 4.665334 19 H 3.493076 4.325106 3.843247 4.088708 5.463565 20 H 2.164545 2.472052 3.071104 2.591119 4.230310 21 H 2.173091 2.519256 2.481944 3.764115 4.722093 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 H 1.773052 1.772494 0.000000 14 Cl 2.861141 3.497553 4.246507 0.000000 15 H 3.231340 2.562637 3.761420 2.353715 0.000000 16 H 4.815448 4.389840 4.863000 3.716589 2.430581 17 H 4.983135 4.888536 5.614957 2.875258 2.504944 18 H 4.641494 5.328485 5.345974 2.939717 3.853371 19 H 5.753080 6.032048 6.024336 4.281424 4.313694 20 H 4.803638 4.929431 4.386324 4.705502 4.191796 21 H 4.927207 5.630889 4.900424 4.642424 5.000925 16 17 18 19 20 16 H 0.000000 17 H 1.763027 0.000000 18 H 3.066291 2.483746 0.000000 19 H 2.473188 2.518736 1.760594 0.000000 20 H 2.666102 3.831476 3.068711 2.472737 0.000000 21 H 3.822318 4.329396 2.476784 2.526982 1.760015 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987292 0.782883 -0.408759 2 6 0 1.918856 -0.727841 -0.139022 3 6 0 0.935132 -1.050369 0.994634 4 6 0 -0.453945 -0.447306 0.766046 5 6 0 -0.392079 1.061577 0.471826 6 6 0 0.593093 1.375010 -0.669081 7 1 0 0.661638 2.463310 -0.794143 8 1 0 0.189553 0.975908 -1.609154 9 1 0 0.031098 1.487818 1.397602 10 6 0 -1.766937 1.701472 0.255195 11 1 0 -2.231307 1.338919 -0.667164 12 1 0 -2.447860 1.476410 1.084941 13 1 0 -1.673038 2.791090 0.183275 14 17 0 -1.301134 -1.365963 -0.599934 15 1 0 -1.099613 -0.634135 1.628023 16 1 0 1.311152 -0.624419 1.937605 17 1 0 0.850165 -2.131486 1.147348 18 1 0 1.601636 -1.250571 -1.049985 19 1 0 2.912277 -1.115729 0.117804 20 1 0 2.438055 1.286938 0.459464 21 1 0 2.647051 0.984761 -1.261775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872898 1.6206713 1.1318720 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52010 -10.24566 -10.19942 -10.19225 -10.18225 Alpha occ. eigenvalues -- -10.18190 -10.18064 -10.17513 -9.43643 -7.19994 Alpha occ. eigenvalues -- -7.19084 -7.19074 -0.86414 -0.79961 -0.76815 Alpha occ. eigenvalues -- -0.73161 -0.67586 -0.61284 -0.59233 -0.54166 Alpha occ. eigenvalues -- -0.48708 -0.45704 -0.44534 -0.44079 -0.41799 Alpha occ. eigenvalues -- -0.39424 -0.38908 -0.37359 -0.36330 -0.35303 Alpha occ. eigenvalues -- -0.33767 -0.32323 -0.31363 -0.31056 -0.28397 Alpha occ. eigenvalues -- -0.28163 Alpha virt. eigenvalues -- 0.02867 0.07481 0.10820 0.11912 0.13183 Alpha virt. eigenvalues -- 0.15062 0.15485 0.16075 0.16806 0.16976 Alpha virt. eigenvalues -- 0.18014 0.18499 0.18868 0.19251 0.20216 Alpha virt. eigenvalues -- 0.23620 0.25118 0.26049 0.26692 0.27180 Alpha virt. eigenvalues -- 0.28125 0.41317 0.44194 0.47491 0.48953 Alpha virt. eigenvalues -- 0.49955 0.51323 0.52973 0.55068 0.56540 Alpha virt. eigenvalues -- 0.58003 0.58914 0.62712 0.64411 0.65938 Alpha virt. eigenvalues -- 0.66677 0.69418 0.70273 0.72643 0.74958 Alpha virt. eigenvalues -- 0.75903 0.78308 0.82065 0.83106 0.86171 Alpha virt. eigenvalues -- 0.86359 0.87469 0.88285 0.89370 0.90602 Alpha virt. eigenvalues -- 0.90873 0.91891 0.92757 0.93496 0.95623 Alpha virt. eigenvalues -- 0.95866 0.97149 0.97984 0.99997 1.01586 Alpha virt. eigenvalues -- 1.06994 1.08591 1.10696 1.17132 1.23824 Alpha virt. eigenvalues -- 1.34731 1.39425 1.40672 1.43404 1.46658 Alpha virt. eigenvalues -- 1.52357 1.60995 1.69228 1.69903 1.72606 Alpha virt. eigenvalues -- 1.74265 1.80368 1.85598 1.88366 1.88943 Alpha virt. eigenvalues -- 1.91140 1.93981 1.97286 1.98823 2.01245 Alpha virt. eigenvalues -- 2.03438 2.06290 2.10308 2.15250 2.18586 Alpha virt. eigenvalues -- 2.19687 2.24177 2.29195 2.30956 2.37046 Alpha virt. eigenvalues -- 2.38150 2.39124 2.42291 2.44866 2.52272 Alpha virt. eigenvalues -- 2.61142 2.62853 2.70547 2.71345 2.78412 Alpha virt. eigenvalues -- 2.79824 4.09469 4.21517 4.23226 4.31061 Alpha virt. eigenvalues -- 4.35235 4.54372 4.55432 4.61172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997433 0.381846 -0.045738 -0.012315 -0.033915 0.371705 2 C 0.381846 4.998777 0.379493 -0.041075 -0.017353 -0.039939 3 C -0.045738 0.379493 5.070648 0.348706 -0.035509 -0.015535 4 C -0.012315 -0.041075 0.348706 5.177588 0.347183 -0.044601 5 C -0.033915 -0.017353 -0.035509 0.347183 4.946009 0.385965 6 C 0.371705 -0.039939 -0.015535 -0.044601 0.385965 5.033660 7 H -0.031639 0.004657 0.000046 0.005614 -0.035026 0.367271 8 H -0.036626 -0.004035 -0.000321 -0.008195 -0.038620 0.373594 9 H -0.002538 -0.001257 -0.003288 -0.046915 0.366516 -0.047783 10 C 0.004076 0.000207 0.004445 -0.046581 0.378010 -0.046558 11 H 0.000075 -0.000016 0.000077 -0.007512 -0.030435 -0.005079 12 H -0.000166 0.000004 0.000033 -0.003831 -0.029757 0.004682 13 H 0.000019 0.000003 -0.000131 0.005105 -0.028838 -0.003932 14 Cl -0.000104 -0.007426 -0.060843 0.229916 -0.057413 -0.007687 15 H -0.000178 0.004693 -0.039643 0.367877 -0.040983 0.005445 16 H -0.003457 -0.039161 0.358833 -0.036030 -0.003560 -0.000726 17 H 0.004587 -0.031268 0.371144 -0.033878 0.004613 0.000029 18 H -0.037689 0.377941 -0.038922 -0.005953 -0.000669 -0.003651 19 H -0.032469 0.370039 -0.033468 0.004969 0.000180 0.004665 20 H 0.372222 -0.042394 -0.003653 -0.001194 -0.004961 -0.041622 21 H 0.369424 -0.032715 0.004853 0.000118 0.004306 -0.031111 7 8 9 10 11 12 1 C -0.031639 -0.036626 -0.002538 0.004076 0.000075 -0.000166 2 C 0.004657 -0.004035 -0.001257 0.000207 -0.000016 0.000004 3 C 0.000046 -0.000321 -0.003288 0.004445 0.000077 0.000033 4 C 0.005614 -0.008195 -0.046915 -0.046581 -0.007512 -0.003831 5 C -0.035026 -0.038620 0.366516 0.378010 -0.030435 -0.029757 6 C 0.367271 0.373594 -0.047783 -0.046558 -0.005079 0.004682 7 H 0.605025 -0.035822 -0.005028 -0.003770 -0.000289 -0.000038 8 H -0.035822 0.578801 0.006169 -0.003866 0.004024 -0.000032 9 H -0.005028 0.006169 0.636183 -0.043173 0.005227 -0.002721 10 C -0.003770 -0.003866 -0.043173 5.105907 0.377253 0.367312 11 H -0.000289 0.004024 0.005227 0.377253 0.538866 -0.029211 12 H -0.000038 -0.000032 -0.002721 0.367312 -0.029211 0.578433 13 H 0.004379 -0.000251 -0.004175 0.368124 -0.029417 -0.030368 14 Cl -0.000102 0.008434 0.005647 -0.008292 0.008289 -0.000114 15 H -0.000137 0.000035 -0.003549 -0.004336 -0.000097 0.004806 16 H -0.000035 0.000092 0.003895 -0.000062 -0.000006 -0.000005 17 H 0.000012 -0.000023 -0.000080 -0.000133 0.000003 -0.000003 18 H -0.000035 0.003298 0.000110 -0.000023 -0.000009 0.000000 19 H -0.000160 -0.000035 -0.000046 0.000005 -0.000000 -0.000000 20 H -0.004573 0.005559 0.005414 0.000017 0.000004 0.000001 21 H -0.002251 -0.004076 -0.000033 -0.000135 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000019 -0.000104 -0.000178 -0.003457 0.004587 -0.037689 2 C 0.000003 -0.007426 0.004693 -0.039161 -0.031268 0.377941 3 C -0.000131 -0.060843 -0.039643 0.358833 0.371144 -0.038922 4 C 0.005105 0.229916 0.367877 -0.036030 -0.033878 -0.005953 5 C -0.028838 -0.057413 -0.040983 -0.003560 0.004613 -0.000669 6 C -0.003932 -0.007687 0.005445 -0.000726 0.000029 -0.003651 7 H 0.004379 -0.000102 -0.000137 -0.000035 0.000012 -0.000035 8 H -0.000251 0.008434 0.000035 0.000092 -0.000023 0.003298 9 H -0.004175 0.005647 -0.003549 0.003895 -0.000080 0.000110 10 C 0.368124 -0.008292 -0.004336 -0.000062 -0.000133 -0.000023 11 H -0.029417 0.008289 -0.000097 -0.000006 0.000003 -0.000009 12 H -0.030368 -0.000114 0.004806 -0.000005 -0.000003 0.000000 13 H 0.576968 0.000128 -0.000095 -0.000004 0.000002 -0.000000 14 Cl 0.000128 17.053109 -0.051200 0.005667 -0.001366 0.008555 15 H -0.000095 -0.051200 0.585680 -0.003006 -0.002858 0.000045 16 H -0.000004 0.005667 -0.003006 0.605218 -0.033065 0.005550 17 H 0.000002 -0.001366 -0.002858 -0.033065 0.571999 -0.003788 18 H -0.000000 0.008555 0.000045 0.005550 -0.003788 0.572421 19 H -0.000000 -0.000086 -0.000128 -0.004692 -0.002144 -0.035113 20 H -0.000004 0.000054 -0.000055 0.004602 -0.000042 0.005573 21 H -0.000003 -0.000008 0.000013 -0.000043 -0.000148 -0.004147 19 20 21 1 C -0.032469 0.372222 0.369424 2 C 0.370039 -0.042394 -0.032715 3 C -0.033468 -0.003653 0.004853 4 C 0.004969 -0.001194 0.000118 5 C 0.000180 -0.004961 0.004306 6 C 0.004665 -0.041622 -0.031111 7 H -0.000160 -0.004573 -0.002251 8 H -0.000035 0.005559 -0.004076 9 H -0.000046 0.005414 -0.000033 10 C 0.000005 0.000017 -0.000135 11 H -0.000000 0.000004 0.000001 12 H -0.000000 0.000001 0.000002 13 H -0.000000 -0.000004 -0.000003 14 Cl -0.000086 0.000054 -0.000008 15 H -0.000128 -0.000055 0.000013 16 H -0.004692 0.004602 -0.000043 17 H -0.002144 -0.000042 -0.000148 18 H -0.035113 0.005573 -0.004147 19 H 0.600396 -0.004671 -0.002054 20 H -0.004671 0.620887 -0.037008 21 H -0.002054 -0.037008 0.599273 Mulliken charges: 1 1 C -0.264551 2 C -0.261018 3 C -0.261228 4 C -0.198998 5 C -0.075743 6 C -0.258793 7 H 0.131900 8 H 0.151896 9 H 0.131424 10 C -0.448427 11 H 0.168252 12 H 0.140975 13 H 0.142492 14 Cl -0.125159 15 H 0.177672 16 H 0.139996 17 H 0.156406 18 H 0.156505 19 H 0.134813 20 H 0.125845 21 H 0.135743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002964 2 C 0.030300 3 C 0.035173 4 C -0.021326 5 C 0.055681 6 C 0.025004 10 C 0.003291 14 Cl -0.125159 Electronic spatial extent (au): = 1190.1041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2818 Y= 1.2657 Z= 1.4004 Tot= 2.2816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0574 YY= -59.0092 ZZ= -56.4782 XY= -2.0815 XZ= -1.0780 YZ= -1.1426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8758 YY= -0.8276 ZZ= 1.7034 XY= -2.0815 XZ= -1.0780 YZ= -1.1426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1038 YYY= -1.5476 ZZZ= -0.9027 XYY= 1.3590 XXY= -0.5063 XXZ= 0.4181 XZZ= -2.3955 YZZ= -2.6351 YYZ= 0.4591 XYZ= 0.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.1191 YYYY= -598.3754 ZZZZ= -237.7186 XXXY= 2.6838 XXXZ= 1.7198 YYYX= 2.6175 YYYZ= 1.2577 ZZZX= 1.8219 ZZZY= 4.2011 XXYY= -231.6008 XXZZ= -160.7894 YYZZ= -139.9056 XXYZ= 0.7021 YYXZ= 2.5445 ZZXY= 5.1186 N-N= 4.794823540328D+02 E-N=-2.687129705111D+03 KE= 7.305951991096D+02 B after Tr= -0.100595 -0.094418 -0.149637 Rot= 0.999716 -0.013091 -0.013156 0.014919 Ang= -2.73 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 Cl,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53614111 B2=1.53522382 B3=1.53149371 B4=1.53854517 B5=1.53693576 B6=1.09760472 B7=1.09811894 B8=1.10354905 B9=1.53187175 B10=1.09445461 B11=1.09671712 B12=1.09601808 B13=1.85136776 B14=1.0930669 B15=1.10091677 B16=1.09515111 B17=1.09714563 B18=1.09695125 B19=1.10048657 B20=1.09712028 A1=111.39647984 A2=112.84502147 A3=112.22554986 A4=111.60579765 A5=110.16030021 A6=109.7753114 A7=107.31644559 A8=112.61004217 A9=111.19896726 A10=111.37812628 A11=110.34483545 A12=109.2555338 A13=110.53362504 A14=109.4115429 A15=111.10498245 A16=109.6118904 A17=110.39682577 A18=109.27878596 A19=110.13773827 D1=53.14082488 D2=-52.45439145 D3=-53.93784355 D4=176.34519698 D5=-66.55786512 D6=59.17413922 D7=177.33206794 D8=60.44043591 D9=-179.26057216 D10=-59.48501419 D11=71.54534897 D12=-175.66866686 D13=-65.3276838 D14=176.99675122 D15=66.94709581 D16=-175.76809747 D17=66.93308772 D18=-176.49108151 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H13Cl S,R-1-chlo ro-2-methylcyclohexane\\0,1\C,0.018033733,0.0006853325,0.0039600459\C, 0.0464229837,-0.0490191585,1.5390343227\C,1.4855880841,-0.0344444318,2 .07335966\C,2.311968184,1.1321308579,1.5241137993\C,2.2694480216,1.202 9234603,-0.0122135384\C,0.8226499054,1.1924635199,-0.5386531641\H,0.84 09882123,1.1683813293,-1.6358404185\H,0.3320456971,2.1326208215,-0.253 5619973\H,2.740474934,0.2559805003,-0.3272582865\C,3.1006708277,2.3491 062411,-0.5969910608\H,2.6682827427,3.321673871,-0.3420721732\H,4.1300 109142,2.3297668238,-0.2190050578\H,3.1420328899,2.2710221452,-1.68944 13756\Cl,1.7213107203,2.7117335667,2.2880127653\H,3.3476225174,1.06318 86662,1.8668415818\H,2.0002112282,-0.9571011853,1.7637061935\H,1.49955 25688,-0.0164659616,3.1682741433\H,-0.4968247316,0.8131812826,1.945508 0054\H,-0.469081237,-0.9466585578,1.902078344\H,0.4394440467,-0.933220 2724,-0.3976671066\H,-1.0180404355,0.0523828636,-0.3531822057\\Version =ES64L-G16RevC.01\State=1-A\HF=-734.793453\RMSD=6.878e-09\RMSF=5.822e- 06\Dipole=0.1500463,-0.7660062,-0.4433061\Quadrupole=1.2942447,-0.7913 535,-0.5028912,-0.600579,-0.0800409,-1.8214773\PG=C01 [X(C7H13Cl1)]\\@ The archive entry for this job was punched. MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 49 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 9.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 09:04:13 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/509389/Gau-31136.chk" ---------------------------------------- C7H13Cl S,R-1-chloro-2-methylcyclohexane ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.018033733,0.0006853325,0.0039600459 C,0,0.0464229837,-0.0490191585,1.5390343227 C,0,1.4855880841,-0.0344444318,2.07335966 C,0,2.311968184,1.1321308579,1.5241137993 C,0,2.2694480216,1.2029234603,-0.0122135384 C,0,0.8226499054,1.1924635199,-0.5386531641 H,0,0.8409882123,1.1683813293,-1.6358404185 H,0,0.3320456971,2.1326208215,-0.2535619973 H,0,2.740474934,0.2559805003,-0.3272582865 C,0,3.1006708277,2.3491062411,-0.5969910608 H,0,2.6682827427,3.321673871,-0.3420721732 H,0,4.1300109142,2.3297668238,-0.2190050578 H,0,3.1420328899,2.2710221452,-1.6894413756 Cl,0,1.7213107203,2.7117335667,2.2880127653 H,0,3.3476225174,1.0631886662,1.8668415818 H,0,2.0002112282,-0.9571011853,1.7637061935 H,0,1.4995525688,-0.0164659616,3.1682741433 H,0,-0.4968247316,0.8131812826,1.9455080054 H,0,-0.469081237,-0.9466585578,1.902078344 H,0,0.4394440467,-0.9332202724,-0.3976671066 H,0,-1.0180404355,0.0523828636,-0.3531822057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1005 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5352 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5315 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1009 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5385 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.8514 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5396 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1035 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.5319 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0981 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0967 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6058 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.2788 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.1377 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 109.1917 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 110.0551 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.428 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3965 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.6119 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.3968 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.1329 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 109.4582 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.7243 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.845 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 109.4115 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 111.105 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 106.5757 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 109.8264 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.7984 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.2255 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.2555 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.5336 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 111.3425 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 110.0099 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 103.1041 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5363 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 103.5205 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 113.6171 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.3164 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 112.61 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 107.5451 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.1173 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.1603 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.7753 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.041 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.9803 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.6048 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 111.199 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 111.3781 calculate D2E/DX2 analytically ! ! A39 A(5,10,13) 110.3448 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 107.83 calculate D2E/DX2 analytically ! ! A41 A(11,10,13) 108.0821 calculate D2E/DX2 analytically ! ! A42 A(12,10,13) 107.8697 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.9378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 66.9471 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -175.7681 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 66.9331 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -172.182 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -54.8972 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -176.4911 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) -55.6061 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 61.6787 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.7206 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.3452 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.5579 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -66.2011 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 55.4235 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 172.5204 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 177.3211 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -61.0543 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) 56.0427 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.1408 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -65.3277 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 176.9968 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -68.0241 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) 173.5073 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 55.8318 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 175.5135 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) 57.045 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -60.6306 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.4544 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,14) 71.5453 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -175.6687 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 67.6564 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -168.3439 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) -55.5579 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) -177.0123 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,14) -53.0126 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 59.7734 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.1412 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -62.9465 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -179.2757 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,6) -70.6884 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,9) 174.224 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,10) 57.8947 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) 175.6493 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) 60.5616 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) -55.7676 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -53.5512 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.8151 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.1834 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 59.1741 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -63.0898 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -179.0912 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 177.3321 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 55.0682 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -60.9333 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -67.5914 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 52.7075 calculate D2E/DX2 analytically ! ! D57 D(4,5,10,13) 172.4831 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,11) 60.4404 calculate D2E/DX2 analytically ! ! D59 D(6,5,10,12) -179.2606 calculate D2E/DX2 analytically ! ! D60 D(6,5,10,13) -59.485 calculate D2E/DX2 analytically ! ! D61 D(9,5,10,11) 178.4639 calculate D2E/DX2 analytically ! ! D62 D(9,5,10,12) -61.2371 calculate D2E/DX2 analytically ! ! D63 D(9,5,10,13) 58.5384 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018034 0.000685 0.003960 2 6 0 0.046423 -0.049019 1.539034 3 6 0 1.485588 -0.034444 2.073360 4 6 0 2.311968 1.132131 1.524114 5 6 0 2.269448 1.202923 -0.012214 6 6 0 0.822650 1.192464 -0.538653 7 1 0 0.840988 1.168381 -1.635840 8 1 0 0.332046 2.132621 -0.253562 9 1 0 2.740475 0.255981 -0.327258 10 6 0 3.100671 2.349106 -0.596991 11 1 0 2.668283 3.321674 -0.342072 12 1 0 4.130011 2.329767 -0.219005 13 1 0 3.142033 2.271022 -1.689441 14 17 0 1.721311 2.711734 2.288013 15 1 0 3.347623 1.063189 1.866842 16 1 0 2.000211 -0.957101 1.763706 17 1 0 1.499553 -0.016466 3.168274 18 1 0 -0.496825 0.813181 1.945508 19 1 0 -0.469081 -0.946659 1.902078 20 1 0 0.439444 -0.933220 -0.397667 21 1 0 -1.018040 0.052383 -0.353182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536141 0.000000 3 C 2.537196 1.535224 0.000000 4 C 2.975428 2.555002 1.531494 0.000000 5 C 2.552353 2.985895 2.548555 1.538545 0.000000 6 C 1.536936 2.541770 2.960980 2.544939 1.539634 7 H 2.174790 3.491880 3.952273 3.485743 2.162835 8 H 2.170270 2.838051 3.382513 2.842746 2.162432 9 H 2.754372 3.291503 2.724345 2.092567 1.103549 10 C 3.921591 4.431934 3.926905 2.569468 1.531872 11 H 4.262924 4.666292 4.300768 2.898915 2.181050 12 H 4.731035 5.042322 4.223435 2.788920 2.185002 13 H 4.216801 5.038695 4.713561 3.508991 2.171482 14 Cl 3.932916 3.314811 2.764622 1.851368 2.804996 15 H 3.960480 3.498912 2.171318 1.093067 2.170906 16 H 2.818349 2.166190 1.100917 2.125909 2.809286 17 H 3.494006 2.183362 1.095151 2.163922 3.492156 18 H 2.166757 1.097146 2.159809 2.858080 3.411281 19 H 2.176602 1.096951 2.163840 3.492629 3.973004 20 H 1.100487 2.164969 2.829874 3.386040 2.839119 21 H 1.097120 2.173442 3.487664 3.972286 3.499655 6 7 8 9 10 6 C 0.000000 7 H 1.097605 0.000000 8 H 1.098119 1.760532 0.000000 9 H 2.144701 2.480506 3.054135 0.000000 10 C 2.555505 2.753086 2.798231 2.140951 0.000000 11 H 2.824631 3.106366 2.622915 3.066579 1.094455 12 H 3.512018 3.764825 3.803236 2.498623 1.096717 13 H 2.804842 2.552155 3.158628 2.465195 1.096018 14 Cl 3.332539 4.307381 2.953816 3.729485 3.218288 15 H 3.489786 4.308487 3.838424 2.415427 2.790169 16 H 3.362757 4.173535 4.049510 2.528179 4.208908 17 H 3.957400 4.991702 4.206021 3.719256 4.726175 18 H 2.838296 3.839527 2.695154 3.994502 4.665334 19 H 3.493076 4.325106 3.843247 4.088708 5.463565 20 H 2.164545 2.472052 3.071104 2.591119 4.230310 21 H 2.173091 2.519256 2.481944 3.764115 4.722093 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 H 1.773052 1.772494 0.000000 14 Cl 2.861141 3.497553 4.246507 0.000000 15 H 3.231340 2.562637 3.761420 2.353715 0.000000 16 H 4.815448 4.389840 4.863000 3.716589 2.430581 17 H 4.983135 4.888536 5.614957 2.875258 2.504944 18 H 4.641494 5.328485 5.345974 2.939717 3.853371 19 H 5.753080 6.032048 6.024336 4.281424 4.313694 20 H 4.803638 4.929431 4.386324 4.705502 4.191796 21 H 4.927207 5.630889 4.900424 4.642424 5.000925 16 17 18 19 20 16 H 0.000000 17 H 1.763027 0.000000 18 H 3.066291 2.483746 0.000000 19 H 2.473188 2.518736 1.760594 0.000000 20 H 2.666102 3.831476 3.068711 2.472737 0.000000 21 H 3.822318 4.329396 2.476784 2.526982 1.760015 21 21 H 0.000000 Stoichiometry C7H13Cl Framework group C1[X(C7H13Cl)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987292 0.782883 -0.408759 2 6 0 1.918856 -0.727841 -0.139022 3 6 0 0.935132 -1.050369 0.994634 4 6 0 -0.453945 -0.447306 0.766046 5 6 0 -0.392079 1.061577 0.471826 6 6 0 0.593093 1.375010 -0.669081 7 1 0 0.661638 2.463310 -0.794143 8 1 0 0.189553 0.975908 -1.609154 9 1 0 0.031098 1.487818 1.397602 10 6 0 -1.766937 1.701472 0.255195 11 1 0 -2.231307 1.338919 -0.667164 12 1 0 -2.447860 1.476410 1.084941 13 1 0 -1.673038 2.791090 0.183275 14 17 0 -1.301134 -1.365963 -0.599934 15 1 0 -1.099613 -0.634135 1.628023 16 1 0 1.311152 -0.624419 1.937605 17 1 0 0.850165 -2.131486 1.147348 18 1 0 1.601636 -1.250571 -1.049985 19 1 0 2.912277 -1.115729 0.117804 20 1 0 2.438055 1.286938 0.459464 21 1 0 2.647051 0.984761 -1.261775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9872898 1.6206713 1.1318720 Standard basis: 6-31G(d) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 300 primitive gaussians, 150 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 479.4823540328 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 3.79D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/509389/Gau-31136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -734.793452982 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 150 NOA= 36 NOB= 36 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 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=75836804. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.22D-15 1.52D-09 XBig12= 5.20D+01 1.66D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.22D-15 1.52D-09 XBig12= 2.29D+00 2.78D-01. 63 vectors produced by pass 2 Test12= 6.22D-15 1.52D-09 XBig12= 4.08D-02 2.98D-02. 63 vectors produced by pass 3 Test12= 6.22D-15 1.52D-09 XBig12= 8.28D-05 1.08D-03. 63 vectors produced by pass 4 Test12= 6.22D-15 1.52D-09 XBig12= 6.51D-08 3.36D-05. 26 vectors produced by pass 5 Test12= 6.22D-15 1.52D-09 XBig12= 4.29D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 1.52D-09 XBig12= 3.02D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 344 with 66 vectors. Isotropic polarizability for W= 0.000000 80.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52010 -10.24566 -10.19942 -10.19225 -10.18225 Alpha occ. eigenvalues -- -10.18190 -10.18063 -10.17513 -9.43643 -7.19994 Alpha occ. eigenvalues -- -7.19084 -7.19074 -0.86414 -0.79961 -0.76815 Alpha occ. eigenvalues -- -0.73161 -0.67586 -0.61284 -0.59233 -0.54166 Alpha occ. eigenvalues -- -0.48708 -0.45704 -0.44534 -0.44079 -0.41799 Alpha occ. eigenvalues -- -0.39424 -0.38908 -0.37359 -0.36330 -0.35303 Alpha occ. eigenvalues -- -0.33767 -0.32323 -0.31363 -0.31056 -0.28397 Alpha occ. eigenvalues -- -0.28163 Alpha virt. eigenvalues -- 0.02867 0.07481 0.10820 0.11912 0.13183 Alpha virt. eigenvalues -- 0.15062 0.15485 0.16075 0.16806 0.16976 Alpha virt. eigenvalues -- 0.18014 0.18499 0.18868 0.19251 0.20216 Alpha virt. eigenvalues -- 0.23620 0.25118 0.26049 0.26692 0.27180 Alpha virt. eigenvalues -- 0.28125 0.41317 0.44194 0.47491 0.48953 Alpha virt. eigenvalues -- 0.49955 0.51323 0.52973 0.55068 0.56540 Alpha virt. eigenvalues -- 0.58003 0.58914 0.62712 0.64411 0.65938 Alpha virt. eigenvalues -- 0.66677 0.69418 0.70273 0.72643 0.74958 Alpha virt. eigenvalues -- 0.75903 0.78308 0.82065 0.83106 0.86171 Alpha virt. eigenvalues -- 0.86359 0.87469 0.88285 0.89370 0.90602 Alpha virt. eigenvalues -- 0.90873 0.91891 0.92757 0.93496 0.95623 Alpha virt. eigenvalues -- 0.95866 0.97149 0.97984 0.99997 1.01586 Alpha virt. eigenvalues -- 1.06994 1.08591 1.10696 1.17132 1.23824 Alpha virt. eigenvalues -- 1.34731 1.39425 1.40672 1.43404 1.46658 Alpha virt. eigenvalues -- 1.52357 1.60995 1.69228 1.69903 1.72606 Alpha virt. eigenvalues -- 1.74265 1.80368 1.85598 1.88366 1.88943 Alpha virt. eigenvalues -- 1.91140 1.93981 1.97286 1.98823 2.01245 Alpha virt. eigenvalues -- 2.03438 2.06290 2.10308 2.15250 2.18586 Alpha virt. eigenvalues -- 2.19687 2.24177 2.29195 2.30956 2.37046 Alpha virt. eigenvalues -- 2.38150 2.39124 2.42291 2.44866 2.52272 Alpha virt. eigenvalues -- 2.61142 2.62853 2.70547 2.71345 2.78412 Alpha virt. eigenvalues -- 2.79824 4.09469 4.21517 4.23226 4.31060 Alpha virt. eigenvalues -- 4.35235 4.54372 4.55432 4.61172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997433 0.381846 -0.045738 -0.012315 -0.033915 0.371705 2 C 0.381846 4.998778 0.379493 -0.041075 -0.017353 -0.039939 3 C -0.045738 0.379493 5.070648 0.348706 -0.035509 -0.015535 4 C -0.012315 -0.041075 0.348706 5.177589 0.347183 -0.044601 5 C -0.033915 -0.017353 -0.035509 0.347183 4.946010 0.385965 6 C 0.371705 -0.039939 -0.015535 -0.044601 0.385965 5.033660 7 H -0.031639 0.004657 0.000046 0.005614 -0.035026 0.367271 8 H -0.036626 -0.004035 -0.000321 -0.008195 -0.038620 0.373594 9 H -0.002538 -0.001257 -0.003288 -0.046915 0.366516 -0.047783 10 C 0.004076 0.000207 0.004445 -0.046581 0.378010 -0.046558 11 H 0.000075 -0.000016 0.000077 -0.007512 -0.030435 -0.005079 12 H -0.000166 0.000004 0.000033 -0.003831 -0.029757 0.004682 13 H 0.000019 0.000003 -0.000131 0.005105 -0.028838 -0.003932 14 Cl -0.000104 -0.007426 -0.060843 0.229916 -0.057413 -0.007687 15 H -0.000178 0.004693 -0.039643 0.367877 -0.040983 0.005445 16 H -0.003457 -0.039161 0.358833 -0.036030 -0.003560 -0.000726 17 H 0.004587 -0.031268 0.371144 -0.033878 0.004613 0.000029 18 H -0.037689 0.377941 -0.038922 -0.005953 -0.000669 -0.003651 19 H -0.032469 0.370039 -0.033468 0.004969 0.000180 0.004665 20 H 0.372222 -0.042394 -0.003653 -0.001194 -0.004961 -0.041622 21 H 0.369424 -0.032715 0.004853 0.000118 0.004306 -0.031111 7 8 9 10 11 12 1 C -0.031639 -0.036626 -0.002538 0.004076 0.000075 -0.000166 2 C 0.004657 -0.004035 -0.001257 0.000207 -0.000016 0.000004 3 C 0.000046 -0.000321 -0.003288 0.004445 0.000077 0.000033 4 C 0.005614 -0.008195 -0.046915 -0.046581 -0.007512 -0.003831 5 C -0.035026 -0.038620 0.366516 0.378010 -0.030435 -0.029757 6 C 0.367271 0.373594 -0.047783 -0.046558 -0.005079 0.004682 7 H 0.605025 -0.035822 -0.005028 -0.003770 -0.000289 -0.000038 8 H -0.035822 0.578801 0.006169 -0.003866 0.004024 -0.000032 9 H -0.005028 0.006169 0.636183 -0.043173 0.005227 -0.002721 10 C -0.003770 -0.003866 -0.043173 5.105907 0.377253 0.367312 11 H -0.000289 0.004024 0.005227 0.377253 0.538866 -0.029211 12 H -0.000038 -0.000032 -0.002721 0.367312 -0.029211 0.578433 13 H 0.004379 -0.000251 -0.004175 0.368124 -0.029417 -0.030368 14 Cl -0.000102 0.008434 0.005647 -0.008292 0.008289 -0.000114 15 H -0.000137 0.000035 -0.003549 -0.004336 -0.000097 0.004806 16 H -0.000035 0.000092 0.003895 -0.000062 -0.000006 -0.000005 17 H 0.000012 -0.000023 -0.000080 -0.000133 0.000003 -0.000003 18 H -0.000035 0.003298 0.000110 -0.000023 -0.000009 0.000000 19 H -0.000160 -0.000035 -0.000046 0.000005 -0.000000 -0.000000 20 H -0.004573 0.005559 0.005414 0.000017 0.000004 0.000001 21 H -0.002251 -0.004076 -0.000033 -0.000135 0.000001 0.000002 13 14 15 16 17 18 1 C 0.000019 -0.000104 -0.000178 -0.003457 0.004587 -0.037689 2 C 0.000003 -0.007426 0.004693 -0.039161 -0.031268 0.377941 3 C -0.000131 -0.060843 -0.039643 0.358833 0.371144 -0.038922 4 C 0.005105 0.229916 0.367877 -0.036030 -0.033878 -0.005953 5 C -0.028838 -0.057413 -0.040983 -0.003560 0.004613 -0.000669 6 C -0.003932 -0.007687 0.005445 -0.000726 0.000029 -0.003651 7 H 0.004379 -0.000102 -0.000137 -0.000035 0.000012 -0.000035 8 H -0.000251 0.008434 0.000035 0.000092 -0.000023 0.003298 9 H -0.004175 0.005647 -0.003549 0.003895 -0.000080 0.000110 10 C 0.368124 -0.008292 -0.004336 -0.000062 -0.000133 -0.000023 11 H -0.029417 0.008289 -0.000097 -0.000006 0.000003 -0.000009 12 H -0.030368 -0.000114 0.004806 -0.000005 -0.000003 0.000000 13 H 0.576968 0.000128 -0.000095 -0.000004 0.000002 -0.000000 14 Cl 0.000128 17.053109 -0.051200 0.005667 -0.001366 0.008555 15 H -0.000095 -0.051200 0.585680 -0.003006 -0.002858 0.000045 16 H -0.000004 0.005667 -0.003006 0.605218 -0.033065 0.005550 17 H 0.000002 -0.001366 -0.002858 -0.033065 0.571999 -0.003788 18 H -0.000000 0.008555 0.000045 0.005550 -0.003788 0.572421 19 H -0.000000 -0.000086 -0.000128 -0.004692 -0.002144 -0.035113 20 H -0.000004 0.000054 -0.000055 0.004602 -0.000042 0.005573 21 H -0.000003 -0.000008 0.000013 -0.000043 -0.000148 -0.004147 19 20 21 1 C -0.032469 0.372222 0.369424 2 C 0.370039 -0.042394 -0.032715 3 C -0.033468 -0.003653 0.004853 4 C 0.004969 -0.001194 0.000118 5 C 0.000180 -0.004961 0.004306 6 C 0.004665 -0.041622 -0.031111 7 H -0.000160 -0.004573 -0.002251 8 H -0.000035 0.005559 -0.004076 9 H -0.000046 0.005414 -0.000033 10 C 0.000005 0.000017 -0.000135 11 H -0.000000 0.000004 0.000001 12 H -0.000000 0.000001 0.000002 13 H -0.000000 -0.000004 -0.000003 14 Cl -0.000086 0.000054 -0.000008 15 H -0.000128 -0.000055 0.000013 16 H -0.004692 0.004602 -0.000043 17 H -0.002144 -0.000042 -0.000148 18 H -0.035113 0.005573 -0.004147 19 H 0.600396 -0.004671 -0.002054 20 H -0.004671 0.620887 -0.037008 21 H -0.002054 -0.037008 0.599273 Mulliken charges: 1 1 C -0.264552 2 C -0.261018 3 C -0.261228 4 C -0.198998 5 C -0.075743 6 C -0.258792 7 H 0.131900 8 H 0.151896 9 H 0.131424 10 C -0.448427 11 H 0.168252 12 H 0.140975 13 H 0.142492 14 Cl -0.125159 15 H 0.177672 16 H 0.139995 17 H 0.156405 18 H 0.156505 19 H 0.134813 20 H 0.125845 21 H 0.135743 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002964 2 C 0.030300 3 C 0.035173 4 C -0.021326 5 C 0.055681 6 C 0.025004 10 C 0.003291 14 Cl -0.125159 APT charges: 1 1 C 0.128117 2 C 0.097473 3 C 0.051622 4 C 0.435409 5 C 0.063732 6 C 0.079732 7 H -0.050837 8 H -0.020379 9 H -0.067294 10 C 0.063274 11 H 0.005514 12 H -0.032049 13 H -0.026953 14 Cl -0.392043 15 H -0.070937 16 H -0.043159 17 H -0.034092 18 H -0.020626 19 H -0.052316 20 H -0.054828 21 H -0.059361 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013928 2 C 0.024531 3 C -0.025628 4 C 0.364472 5 C -0.003562 6 C 0.008516 10 C 0.009786 14 Cl -0.392043 Electronic spatial extent (au): = 1190.1041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2818 Y= 1.2657 Z= 1.4004 Tot= 2.2816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0574 YY= -59.0092 ZZ= -56.4782 XY= -2.0815 XZ= -1.0780 YZ= -1.1426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8758 YY= -0.8276 ZZ= 1.7034 XY= -2.0815 XZ= -1.0780 YZ= -1.1426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1038 YYY= -1.5476 ZZZ= -0.9027 XYY= 1.3590 XXY= -0.5063 XXZ= 0.4181 XZZ= -2.3955 YZZ= -2.6351 YYZ= 0.4591 XYZ= 0.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.1191 YYYY= -598.3754 ZZZZ= -237.7186 XXXY= 2.6838 XXXZ= 1.7198 YYYX= 2.6175 YYYZ= 1.2577 ZZZX= 1.8219 ZZZY= 4.2011 XXYY= -231.6008 XXZZ= -160.7894 YYZZ= -139.9056 XXYZ= 0.7021 YYXZ= 2.5445 ZZXY= 5.1186 N-N= 4.794823540328D+02 E-N=-2.687129708419D+03 KE= 7.305952000169D+02 Exact polarizability: 85.170 0.832 82.287 2.370 2.224 74.506 Approx polarizability: 110.621 6.417 112.274 8.563 9.167 115.878 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 --- -2.4351 -0.0035 0.0016 0.0027 5.7017 12.0068 Low frequencies --- 119.1905 178.0312 209.9581 Diagonal vibrational polarizability: 3.6872914 3.3760021 2.6395151 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 -- 119.1902 178.0293 209.9577 Red. masses -- 3.6452 2.5586 3.8371 Frc consts -- 0.0305 0.0478 0.0997 IR Inten -- 0.6291 0.5157 1.1736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 -0.14 -0.02 -0.09 -0.05 -0.01 -0.04 -0.04 2 6 -0.05 -0.06 0.09 -0.15 -0.09 -0.12 0.09 -0.03 0.05 3 6 -0.05 0.05 0.13 -0.01 0.03 0.03 0.07 -0.04 0.03 4 6 -0.04 0.02 0.03 -0.00 0.03 0.06 0.07 -0.01 0.07 5 6 -0.01 0.01 0.03 -0.03 0.04 0.06 -0.00 -0.04 0.02 6 6 -0.11 -0.09 -0.08 0.03 0.10 0.12 -0.04 -0.11 -0.04 7 1 -0.08 -0.10 -0.17 0.14 0.12 0.31 -0.08 -0.12 -0.16 8 1 -0.20 -0.14 -0.02 -0.04 0.31 0.06 -0.07 -0.22 0.02 9 1 0.11 -0.00 -0.02 -0.15 0.06 0.10 -0.04 0.09 -0.02 10 6 -0.01 0.07 0.19 -0.05 -0.05 -0.11 -0.09 -0.24 -0.07 11 1 -0.18 0.03 0.29 0.12 -0.05 -0.19 0.13 -0.16 -0.21 12 1 0.12 0.18 0.32 -0.16 -0.12 -0.22 -0.17 -0.54 -0.23 13 1 0.04 0.06 0.09 -0.12 -0.04 -0.06 -0.29 -0.21 0.15 14 17 0.14 0.04 -0.10 0.10 0.01 0.02 -0.03 0.21 0.00 15 1 -0.12 -0.01 -0.04 -0.02 0.01 0.04 0.09 -0.04 0.08 16 1 -0.07 0.16 0.09 0.11 0.12 -0.06 0.06 -0.06 0.05 17 1 -0.03 0.06 0.24 -0.02 0.05 0.15 0.06 -0.04 0.02 18 1 -0.02 -0.21 0.17 -0.37 -0.03 -0.08 0.16 -0.11 0.07 19 1 -0.03 0.02 0.16 -0.15 -0.22 -0.30 0.10 0.06 0.11 20 1 -0.00 0.03 -0.26 0.15 -0.20 -0.08 -0.01 0.04 -0.09 21 1 -0.18 -0.23 -0.24 -0.10 -0.11 -0.12 -0.05 -0.06 -0.07 4 5 6 A A A Frequencies -- 231.0707 289.1617 315.4260 Red. masses -- 1.1081 2.1507 2.3325 Frc consts -- 0.0349 0.1060 0.1367 IR Inten -- 0.3831 0.9904 0.5182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.06 0.01 0.14 0.06 -0.03 0.05 2 6 0.01 0.01 0.02 -0.08 -0.02 -0.09 -0.05 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.02 -0.07 -0.05 -0.04 0.05 0.03 4 6 -0.01 -0.00 -0.01 0.01 0.03 0.03 0.01 0.08 -0.07 5 6 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.05 0.06 -0.13 6 6 -0.01 0.00 -0.01 -0.05 -0.09 -0.09 0.11 0.08 -0.09 7 1 -0.01 0.00 -0.01 -0.12 -0.11 -0.30 0.20 0.08 -0.02 8 1 -0.02 0.00 0.00 0.03 -0.31 -0.03 0.18 0.15 -0.15 9 1 0.02 -0.04 0.01 0.05 0.08 -0.09 0.07 0.05 -0.13 10 6 0.03 0.05 0.02 -0.01 0.05 0.01 -0.08 -0.13 0.14 11 1 0.24 0.49 -0.27 0.01 0.18 -0.06 -0.20 -0.11 0.19 12 1 -0.16 -0.39 -0.25 -0.04 -0.05 -0.04 0.14 -0.41 0.25 13 1 0.00 0.09 0.58 0.00 0.06 0.16 -0.35 -0.10 0.28 14 17 -0.01 -0.03 -0.00 0.09 0.03 0.04 -0.02 -0.02 -0.00 15 1 -0.02 0.00 -0.02 0.02 0.05 0.05 -0.03 0.18 -0.08 16 1 -0.03 0.05 0.01 0.08 -0.19 -0.04 -0.05 0.13 -0.00 17 1 0.01 0.02 0.04 -0.11 -0.08 -0.16 -0.07 0.07 0.12 18 1 0.02 -0.02 0.03 -0.18 0.14 -0.14 -0.12 0.00 0.02 19 1 0.01 0.03 0.04 -0.09 -0.12 -0.21 -0.07 -0.12 -0.03 20 1 0.03 0.03 -0.07 -0.31 -0.08 0.33 -0.00 -0.09 0.12 21 1 -0.03 -0.03 -0.06 0.15 0.17 0.34 0.17 -0.05 0.13 7 8 9 A A A Frequencies -- 368.9675 415.7361 473.5769 Red. masses -- 1.9197 3.3289 2.3797 Frc consts -- 0.1540 0.3390 0.3144 IR Inten -- 0.3362 0.3052 0.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.06 -0.02 0.13 -0.05 0.16 0.03 -0.03 2 6 -0.04 0.01 -0.07 -0.20 0.15 0.05 0.00 0.05 -0.03 3 6 0.09 0.15 0.08 -0.10 -0.06 0.10 -0.10 0.07 -0.09 4 6 0.00 -0.05 0.02 -0.03 -0.04 0.06 -0.09 0.09 0.04 5 6 -0.00 -0.07 0.02 0.16 -0.07 0.01 0.00 0.08 0.12 6 6 0.01 -0.09 0.01 0.01 0.05 -0.07 0.06 -0.13 0.07 7 1 -0.09 -0.10 -0.09 -0.15 0.06 -0.06 -0.08 -0.17 -0.33 8 1 0.06 -0.22 0.04 -0.01 -0.00 -0.04 0.04 -0.49 0.23 9 1 0.01 -0.06 0.01 0.22 -0.08 -0.02 -0.04 0.08 0.14 10 6 0.04 -0.01 0.01 0.20 -0.14 -0.02 -0.04 -0.03 0.02 11 1 0.02 0.02 0.00 0.28 -0.21 -0.03 0.06 -0.15 0.02 12 1 0.02 0.04 0.00 0.16 -0.14 -0.06 -0.05 -0.10 -0.00 13 1 0.11 -0.01 -0.00 0.14 -0.14 -0.07 -0.22 -0.01 -0.02 14 17 -0.05 0.01 -0.05 0.00 0.00 -0.01 0.01 -0.03 -0.01 15 1 0.00 -0.10 0.00 -0.14 0.07 0.00 -0.09 0.01 0.02 16 1 0.09 0.51 -0.08 -0.12 -0.22 0.17 -0.07 -0.07 -0.04 17 1 0.27 0.19 0.42 -0.04 -0.10 -0.13 -0.14 0.05 -0.21 18 1 -0.29 0.11 -0.04 -0.38 0.25 0.05 -0.02 0.14 -0.08 19 1 -0.05 -0.15 -0.27 -0.20 0.02 -0.15 -0.08 -0.13 0.02 20 1 -0.05 -0.06 0.15 0.03 0.22 -0.12 0.34 0.08 -0.16 21 1 0.09 0.12 0.12 -0.01 -0.07 -0.09 -0.02 -0.05 -0.20 10 11 12 A A A Frequencies -- 516.7289 558.1904 690.3584 Red. masses -- 4.0962 2.2588 2.7882 Frc consts -- 0.6444 0.4147 0.7829 IR Inten -- 13.1426 4.5133 21.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 0.04 -0.09 -0.03 0.01 0.04 -0.00 -0.06 2 6 0.02 -0.06 0.01 0.02 -0.04 -0.04 0.03 0.01 -0.08 3 6 0.09 -0.04 0.05 -0.11 0.11 -0.12 -0.03 0.05 -0.02 4 6 0.17 0.17 0.07 -0.08 0.02 -0.10 -0.09 0.04 0.34 5 6 0.12 0.23 0.14 0.07 -0.01 0.06 -0.02 -0.06 -0.01 6 6 -0.08 0.05 -0.00 -0.04 -0.01 0.02 0.04 -0.02 -0.07 7 1 0.02 0.02 -0.27 -0.01 -0.00 0.07 0.09 0.03 0.31 8 1 -0.26 -0.14 0.16 -0.13 0.05 0.04 0.06 0.31 -0.21 9 1 0.14 0.28 0.11 0.11 -0.11 0.08 0.05 0.14 -0.13 10 6 0.06 -0.02 -0.01 0.13 -0.09 0.01 0.01 -0.01 0.00 11 1 0.32 -0.25 -0.06 0.24 -0.18 -0.01 -0.03 0.05 0.00 12 1 -0.05 -0.11 -0.12 0.08 -0.10 -0.04 0.02 -0.01 0.01 13 1 -0.20 -0.01 -0.13 0.05 -0.08 -0.06 0.06 -0.01 0.06 14 17 -0.08 -0.09 -0.10 0.03 0.01 0.04 -0.01 -0.02 -0.05 15 1 0.08 0.11 -0.01 -0.04 0.04 -0.06 -0.12 0.00 0.31 16 1 0.18 -0.10 0.05 -0.13 0.36 -0.23 0.20 -0.08 -0.05 17 1 -0.07 -0.02 0.04 -0.04 0.15 0.16 -0.02 0.04 -0.10 18 1 0.02 -0.13 0.05 0.36 -0.20 -0.06 0.29 -0.14 -0.07 19 1 0.08 0.08 -0.04 0.00 0.15 0.32 -0.00 0.12 0.24 20 1 -0.26 -0.08 0.13 -0.26 -0.13 0.16 -0.21 -0.11 0.14 21 1 -0.05 0.05 0.14 0.04 0.15 0.16 0.24 0.19 0.14 13 14 15 A A A Frequencies -- 772.3754 838.1033 852.2864 Red. masses -- 2.5750 1.4698 2.7553 Frc consts -- 0.9051 0.6083 1.1792 IR Inten -- 7.2367 7.5275 1.2227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.05 -0.05 0.04 0.06 0.09 0.14 -0.03 2 6 0.01 0.04 0.03 -0.07 -0.02 -0.03 0.17 -0.17 -0.08 3 6 0.02 0.12 -0.04 -0.02 -0.07 -0.04 -0.05 -0.08 0.14 4 6 0.09 0.19 -0.01 0.04 -0.00 0.07 -0.08 0.09 -0.01 5 6 -0.04 -0.09 -0.11 0.01 0.00 -0.08 -0.02 -0.02 -0.05 6 6 -0.05 -0.13 0.13 0.03 0.04 0.06 -0.11 0.05 0.04 7 1 0.02 -0.11 0.36 -0.13 0.02 -0.21 -0.35 0.06 -0.01 8 1 0.02 0.10 -0.00 0.19 -0.25 0.12 -0.09 -0.05 0.07 9 1 -0.08 -0.02 -0.12 -0.11 0.10 -0.06 -0.07 -0.05 -0.02 10 6 0.08 -0.06 -0.01 0.02 -0.01 -0.03 0.06 -0.04 -0.01 11 1 -0.13 0.11 0.03 -0.19 0.11 0.03 -0.03 0.03 0.01 12 1 0.22 -0.04 0.10 0.18 -0.03 0.10 0.12 -0.03 0.05 13 1 0.25 -0.07 0.12 0.09 -0.01 0.10 0.12 -0.04 0.04 14 17 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 15 1 0.10 0.20 -0.00 0.03 0.09 0.08 -0.22 0.27 -0.08 16 1 0.05 -0.25 0.11 0.13 0.23 -0.23 -0.01 -0.03 0.10 17 1 -0.26 0.10 -0.36 0.06 -0.03 0.31 -0.29 -0.05 0.29 18 1 -0.17 0.11 0.05 0.29 -0.06 -0.12 -0.02 -0.05 -0.08 19 1 0.00 -0.07 -0.11 -0.04 0.22 0.23 0.16 -0.30 -0.24 20 1 0.07 0.04 -0.08 0.29 0.02 -0.10 0.06 0.10 0.01 21 1 -0.30 -0.05 -0.11 -0.27 -0.14 -0.15 -0.01 0.39 -0.05 16 17 18 A A A Frequencies -- 887.5696 910.3680 974.9549 Red. masses -- 2.2354 1.4359 2.6260 Frc consts -- 1.0376 0.7012 1.4706 IR Inten -- 5.6809 1.9375 5.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 -0.01 0.01 0.01 0.09 0.03 0.10 -0.09 2 6 -0.07 -0.08 0.06 0.06 -0.03 0.05 -0.07 0.03 -0.02 3 6 -0.05 0.06 -0.07 -0.03 -0.03 -0.09 -0.11 -0.09 0.03 4 6 0.17 0.04 0.01 -0.01 -0.00 0.05 0.18 0.04 -0.04 5 6 -0.05 -0.09 0.06 0.00 0.02 0.00 0.11 -0.04 0.02 6 6 -0.06 0.11 -0.07 -0.07 -0.02 -0.07 0.03 -0.17 0.06 7 1 -0.29 0.11 -0.17 0.06 0.01 0.21 0.05 -0.13 0.46 8 1 -0.06 -0.07 0.00 -0.01 0.23 -0.20 -0.07 0.19 -0.04 9 1 -0.09 -0.05 0.06 0.21 0.08 -0.12 0.17 0.03 -0.04 10 6 -0.03 -0.05 0.03 0.01 0.01 0.02 -0.11 0.06 -0.02 11 1 0.04 0.13 -0.08 0.18 -0.10 -0.02 -0.09 0.02 -0.01 12 1 -0.26 0.27 -0.08 -0.11 -0.01 -0.08 -0.12 0.03 -0.03 13 1 0.42 -0.09 -0.01 -0.08 0.01 -0.08 -0.17 0.07 -0.03 14 17 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.27 -0.08 0.05 0.08 -0.06 0.10 0.12 0.10 -0.08 16 1 -0.02 0.01 -0.06 -0.02 0.22 -0.20 -0.13 0.20 -0.08 17 1 -0.22 0.08 -0.05 0.01 0.01 0.22 -0.14 -0.04 0.37 18 1 -0.02 -0.13 0.07 -0.07 0.34 -0.12 0.10 0.00 -0.06 19 1 -0.17 -0.20 0.25 -0.01 -0.31 -0.11 -0.10 0.07 0.15 20 1 0.06 -0.02 0.05 0.14 0.35 -0.18 -0.24 0.14 0.03 21 1 0.26 -0.09 0.08 -0.19 -0.24 -0.11 0.11 0.31 0.02 19 20 21 A A A Frequencies -- 985.0456 1013.3204 1048.1834 Red. masses -- 1.4877 1.4037 1.6980 Frc consts -- 0.8505 0.8492 1.0991 IR Inten -- 3.1827 4.1490 0.4767 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.03 -0.04 -0.03 0.11 -0.07 0.01 2 6 -0.01 -0.03 0.07 0.06 0.06 0.00 -0.06 0.07 0.01 3 6 -0.01 0.02 -0.06 -0.05 -0.05 -0.00 0.08 -0.08 0.01 4 6 0.02 -0.08 0.03 0.00 0.03 0.00 -0.05 0.09 -0.05 5 6 0.02 0.07 -0.02 -0.03 0.03 0.06 -0.00 -0.00 0.00 6 6 -0.07 0.00 0.04 0.06 -0.00 -0.03 -0.10 -0.02 0.00 7 1 -0.11 0.01 0.06 0.34 -0.03 -0.11 -0.21 0.01 0.16 8 1 -0.28 0.05 0.11 -0.16 0.03 0.05 -0.33 0.10 0.05 9 1 -0.19 0.22 0.00 -0.33 0.18 0.13 -0.06 -0.07 0.05 10 6 0.05 0.02 -0.09 0.00 -0.09 -0.02 0.01 -0.01 -0.01 11 1 -0.31 0.06 0.09 -0.21 0.24 -0.03 -0.03 0.01 0.00 12 1 0.47 -0.23 0.19 0.04 0.16 0.08 0.04 -0.01 0.02 13 1 -0.18 0.06 0.16 0.44 -0.11 0.14 0.02 -0.01 0.02 14 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.14 -0.21 0.09 -0.03 0.01 -0.02 -0.23 0.32 -0.13 16 1 -0.12 0.04 -0.02 -0.15 0.14 -0.05 0.34 0.05 -0.15 17 1 0.12 0.00 -0.07 -0.02 -0.03 0.20 0.26 -0.08 0.07 18 1 -0.14 -0.01 0.10 -0.04 0.25 -0.08 0.17 0.16 -0.12 19 1 -0.10 -0.27 0.07 0.10 0.03 -0.22 -0.07 0.11 0.13 20 1 -0.14 0.04 0.04 -0.20 0.13 -0.03 0.02 -0.03 0.03 21 1 0.16 0.09 0.07 0.08 -0.07 0.05 0.34 -0.35 0.11 22 23 24 A A A Frequencies -- 1096.7768 1105.0072 1119.3989 Red. masses -- 1.7507 1.8924 1.4065 Frc consts -- 1.2408 1.3614 1.0384 IR Inten -- 1.1618 0.0345 1.0261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.03 0.08 0.01 0.02 0.01 -0.03 0.00 2 6 -0.08 -0.10 0.07 -0.05 0.03 -0.06 0.02 0.02 0.02 3 6 0.10 -0.01 -0.03 -0.01 -0.03 0.06 -0.00 -0.00 -0.03 4 6 -0.07 0.03 -0.04 0.04 -0.03 -0.05 -0.03 -0.02 0.02 5 6 -0.05 0.04 0.02 -0.13 0.14 0.01 0.12 0.04 -0.04 6 6 0.07 -0.05 -0.01 -0.06 -0.07 -0.02 -0.05 0.01 0.05 7 1 0.28 -0.06 0.02 0.01 -0.04 0.20 -0.04 0.01 0.01 8 1 0.07 0.06 -0.06 0.22 0.14 -0.23 -0.00 -0.03 0.05 9 1 -0.14 0.01 0.08 -0.02 0.51 -0.23 0.26 0.23 -0.20 10 6 0.02 -0.04 0.02 0.08 -0.05 0.04 -0.08 -0.05 0.01 11 1 0.03 0.03 -0.02 0.19 -0.03 -0.02 -0.06 0.19 -0.09 12 1 -0.03 0.05 0.00 0.01 0.02 -0.00 -0.23 0.24 -0.04 13 1 0.15 -0.05 0.02 0.20 -0.07 0.01 0.29 -0.08 -0.00 14 17 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 15 1 -0.15 0.05 -0.10 -0.00 -0.35 -0.15 -0.12 0.26 0.01 16 1 0.41 -0.06 -0.14 -0.11 -0.03 0.10 -0.21 0.06 0.02 17 1 0.23 -0.03 -0.10 0.02 -0.04 0.01 0.45 -0.05 -0.14 18 1 -0.02 -0.14 0.07 0.11 -0.14 -0.01 -0.13 -0.10 0.13 19 1 -0.21 -0.30 0.30 -0.03 0.17 0.11 -0.05 -0.16 0.04 20 1 -0.19 0.34 -0.07 0.24 -0.19 0.05 0.08 -0.19 0.06 21 1 -0.13 0.27 -0.06 -0.05 0.12 -0.06 -0.13 0.23 -0.04 25 26 27 A A A Frequencies -- 1146.2687 1172.7705 1246.4141 Red. masses -- 1.8607 1.5375 1.4923 Frc consts -- 1.4404 1.2459 1.3659 IR Inten -- 2.2915 1.5308 2.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.09 0.03 -0.06 0.01 0.02 0.01 0.06 2 6 0.00 -0.04 -0.09 0.01 0.05 -0.05 0.00 0.02 -0.04 3 6 -0.01 0.10 0.08 -0.06 0.02 0.06 -0.01 -0.03 0.00 4 6 0.00 -0.06 -0.03 0.08 -0.08 0.03 0.04 0.05 0.00 5 6 0.13 -0.00 0.08 -0.04 0.02 -0.09 -0.02 -0.05 0.11 6 6 -0.03 -0.00 -0.06 -0.04 0.03 0.03 -0.04 -0.01 -0.11 7 1 0.02 0.01 0.07 0.44 -0.04 -0.25 0.19 -0.01 -0.01 8 1 -0.12 0.10 -0.05 -0.28 -0.01 0.14 0.10 0.10 -0.22 9 1 0.15 0.12 0.02 -0.10 -0.20 0.04 -0.18 -0.23 0.27 10 6 -0.06 -0.02 -0.07 0.02 0.01 0.04 0.02 0.03 -0.05 11 1 -0.35 0.22 -0.02 0.19 -0.09 -0.00 -0.15 -0.04 0.06 12 1 0.08 0.09 0.08 -0.09 -0.02 -0.06 0.18 -0.10 0.06 13 1 0.07 -0.01 0.13 -0.03 0.01 -0.10 -0.13 0.05 0.09 14 17 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.24 -0.21 -0.26 -0.03 0.19 0.00 0.01 0.33 0.05 16 1 0.28 -0.21 0.10 0.09 -0.07 0.05 -0.32 0.06 0.09 17 1 -0.23 0.08 -0.17 0.04 -0.00 -0.05 0.33 -0.06 -0.06 18 1 0.24 0.07 -0.23 0.18 0.22 -0.21 -0.05 -0.19 0.10 19 1 -0.06 -0.05 0.17 -0.21 -0.30 0.29 -0.06 -0.06 0.10 20 1 0.12 0.18 -0.08 -0.07 0.08 -0.02 0.26 -0.15 0.02 21 1 -0.14 -0.16 -0.06 -0.13 0.22 -0.05 -0.23 0.16 -0.10 28 29 30 A A A Frequencies -- 1261.8657 1292.1578 1312.8921 Red. masses -- 1.3540 1.2294 1.1964 Frc consts -- 1.2703 1.2094 1.2150 IR Inten -- 7.1210 4.4877 17.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.05 0.03 -0.02 -0.02 -0.04 -0.03 -0.05 2 6 -0.05 -0.05 -0.04 -0.01 0.05 0.06 0.01 0.01 0.00 3 6 0.04 0.02 0.02 0.02 -0.03 -0.01 -0.01 0.01 0.05 4 6 -0.06 -0.04 -0.02 -0.05 0.01 -0.02 -0.02 -0.03 -0.06 5 6 0.02 0.06 -0.03 0.00 0.02 0.03 -0.01 0.02 0.05 6 6 -0.01 -0.04 -0.00 -0.05 0.01 -0.01 0.01 0.01 0.01 7 1 0.15 -0.05 0.04 0.26 -0.02 -0.12 -0.32 0.04 0.09 8 1 -0.30 0.10 0.07 0.02 0.02 -0.05 0.43 -0.05 -0.15 9 1 -0.06 -0.09 0.07 0.33 -0.23 -0.01 -0.04 0.12 0.02 10 6 -0.01 -0.03 0.02 -0.01 -0.02 -0.04 0.00 -0.00 -0.01 11 1 0.01 0.06 -0.03 -0.14 0.08 -0.01 -0.02 0.01 0.00 12 1 -0.06 0.07 -0.01 0.09 0.02 0.05 0.03 0.02 0.02 13 1 0.10 -0.04 -0.02 0.06 -0.02 0.07 -0.00 0.00 0.04 14 17 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 15 1 0.48 0.27 0.47 0.27 -0.15 0.19 0.35 0.31 0.31 16 1 -0.17 -0.06 0.14 0.34 -0.01 -0.14 0.07 -0.07 0.06 17 1 -0.09 0.02 -0.03 -0.32 0.02 0.19 0.06 -0.01 -0.03 18 1 0.06 -0.20 0.01 -0.05 0.09 0.05 0.18 0.31 -0.24 19 1 0.09 0.28 -0.08 -0.00 0.03 -0.01 -0.12 -0.25 0.13 20 1 0.04 0.22 -0.05 0.16 -0.31 0.09 -0.14 -0.05 0.00 21 1 0.05 -0.15 0.01 -0.12 0.35 -0.06 0.04 -0.03 0.01 31 32 33 A A A Frequencies -- 1341.1552 1351.2436 1376.7538 Red. masses -- 1.2964 1.2938 1.4842 Frc consts -- 1.3739 1.3919 1.6575 IR Inten -- 3.1854 0.8476 4.2047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.01 0.05 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.04 0.01 -0.01 -0.02 -0.03 0.01 -0.00 3 6 -0.03 0.03 -0.04 0.00 0.01 -0.02 0.10 -0.02 -0.01 4 6 0.03 -0.11 0.00 0.03 -0.05 0.01 -0.05 0.02 -0.04 5 6 0.05 0.02 -0.00 -0.07 0.00 0.05 0.02 -0.15 0.04 6 6 -0.03 -0.03 -0.02 -0.07 0.01 0.07 -0.00 0.03 0.00 7 1 -0.00 -0.02 0.06 0.39 -0.04 -0.15 0.26 -0.00 -0.14 8 1 0.09 0.06 -0.11 0.30 -0.06 -0.06 -0.18 -0.04 0.11 9 1 -0.45 0.20 0.14 0.45 -0.01 -0.18 -0.11 0.68 -0.29 10 6 0.01 0.01 0.03 0.00 -0.00 -0.04 0.02 0.04 0.02 11 1 0.06 -0.00 0.01 -0.07 -0.02 0.01 -0.03 -0.08 0.08 12 1 -0.09 0.03 -0.04 0.12 -0.03 0.05 -0.08 -0.08 -0.09 13 1 -0.07 0.02 -0.05 0.03 -0.00 0.09 -0.15 0.05 -0.04 14 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.18 0.45 -0.03 -0.18 0.35 -0.06 0.04 0.10 0.05 16 1 0.38 -0.02 -0.18 -0.05 0.00 0.00 -0.21 0.05 0.08 17 1 -0.30 0.06 0.04 -0.08 0.02 0.00 -0.29 0.02 0.06 18 1 -0.17 -0.08 0.16 -0.05 -0.14 0.07 0.07 0.05 -0.05 19 1 0.10 0.10 -0.14 0.01 -0.01 -0.02 -0.09 -0.08 0.12 20 1 0.13 -0.20 0.06 -0.08 0.13 -0.03 0.05 -0.06 0.02 21 1 -0.00 0.02 -0.01 0.30 -0.33 0.11 -0.04 0.07 -0.02 34 35 36 A A A Frequencies -- 1388.3510 1402.4709 1406.6639 Red. masses -- 1.4083 1.4548 1.5072 Frc consts -- 1.5993 1.6859 1.7571 IR Inten -- 4.0128 0.5651 4.1919 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.01 0.06 -0.11 0.03 -0.05 0.03 0.03 2 6 -0.05 -0.07 0.05 0.01 0.10 -0.07 0.08 0.06 -0.06 3 6 -0.08 0.03 0.02 0.03 -0.04 -0.00 -0.12 -0.02 0.05 4 6 0.02 -0.00 -0.02 -0.03 0.01 -0.00 -0.00 0.02 -0.05 5 6 -0.03 -0.05 0.04 0.05 0.00 -0.01 -0.05 -0.04 0.02 6 6 -0.01 0.04 0.00 -0.05 0.04 0.02 0.07 0.00 -0.02 7 1 0.02 0.03 -0.09 -0.09 0.04 0.01 -0.04 0.01 0.03 8 1 0.06 -0.03 -0.00 0.33 -0.09 -0.08 -0.31 -0.01 0.15 9 1 0.09 0.20 -0.13 -0.15 -0.00 0.08 0.16 0.20 -0.19 10 6 0.01 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 11 1 -0.04 -0.06 0.04 0.02 0.03 -0.02 -0.03 -0.03 0.04 12 1 0.03 -0.05 -0.01 -0.01 0.03 0.01 -0.01 -0.04 -0.03 13 1 -0.06 0.02 0.03 -0.01 -0.00 -0.02 -0.02 0.01 0.00 14 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.04 0.11 0.02 0.05 -0.10 0.03 0.28 -0.02 0.15 16 1 0.22 0.01 -0.10 0.02 0.06 -0.04 0.46 -0.03 -0.17 17 1 0.30 -0.03 -0.19 -0.26 -0.00 0.11 0.25 -0.06 -0.05 18 1 0.06 0.06 -0.06 -0.17 -0.40 0.28 -0.23 -0.31 0.26 19 1 0.24 0.43 -0.32 -0.11 -0.09 0.14 -0.05 -0.18 0.08 20 1 -0.18 0.35 -0.09 -0.33 0.50 -0.13 0.13 -0.02 -0.03 21 1 -0.14 0.35 -0.06 -0.08 0.06 -0.03 0.06 -0.19 0.06 37 38 39 A A A Frequencies -- 1416.3665 1441.4164 1506.3075 Red. masses -- 1.5483 1.2329 1.0867 Frc consts -- 1.8300 1.5092 1.4528 IR Inten -- 0.0732 3.3664 3.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 -0.00 -0.01 0.01 -0.03 -0.01 -0.00 2 6 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 3 6 -0.05 0.00 0.04 0.01 0.00 -0.00 0.02 -0.04 0.06 4 6 -0.03 0.07 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.01 5 6 0.11 -0.05 -0.04 0.01 -0.01 0.01 -0.00 0.01 -0.00 6 6 -0.12 0.00 0.04 0.02 0.00 -0.01 -0.00 0.00 -0.01 7 1 0.43 -0.06 -0.12 -0.09 0.01 -0.00 0.03 0.01 0.10 8 1 0.33 -0.04 -0.13 -0.09 0.03 0.02 0.00 -0.09 0.03 9 1 -0.36 0.07 0.12 0.01 0.06 -0.02 0.01 -0.05 0.02 10 6 -0.04 0.03 0.02 -0.12 0.06 -0.02 -0.00 -0.01 0.00 11 1 0.12 -0.05 -0.03 0.43 -0.36 -0.11 0.03 0.04 -0.03 12 1 0.01 -0.10 0.02 0.36 -0.31 0.26 0.03 0.02 0.03 13 1 0.09 0.01 -0.09 0.56 -0.01 0.09 -0.02 -0.00 -0.02 14 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.19 -0.39 0.05 -0.02 0.08 0.01 0.00 0.00 0.02 16 1 0.14 -0.02 -0.03 0.00 0.01 -0.00 -0.04 0.60 -0.22 17 1 0.30 -0.04 -0.10 -0.08 0.01 0.01 -0.23 -0.09 -0.60 18 1 0.06 0.01 -0.04 -0.02 -0.01 0.01 0.12 -0.03 -0.02 19 1 0.04 -0.01 -0.08 -0.01 -0.00 0.02 -0.01 -0.09 -0.09 20 1 0.04 -0.09 0.04 0.01 0.00 -0.00 0.18 0.03 -0.12 21 1 0.19 -0.23 0.06 -0.05 0.05 -0.02 0.13 0.11 0.14 40 41 42 A A A Frequencies -- 1515.6770 1518.3986 1524.6741 Red. masses -- 1.0916 1.0801 1.0432 Frc consts -- 1.4775 1.4672 1.4288 IR Inten -- 3.6689 4.8932 7.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.01 -0.00 -0.00 2 6 0.03 -0.03 -0.03 0.02 -0.03 -0.02 -0.00 0.00 0.00 3 6 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 4 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 6 6 0.01 -0.04 0.06 -0.01 0.01 -0.02 -0.00 0.00 0.00 7 1 -0.19 -0.07 -0.52 0.07 0.02 0.19 0.05 -0.00 0.03 8 1 -0.00 0.53 -0.20 0.04 -0.19 0.05 -0.02 -0.04 0.03 9 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.06 0.04 -0.02 10 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.03 -0.04 11 1 -0.04 -0.08 0.05 0.02 0.10 -0.05 0.31 -0.24 -0.09 12 1 -0.06 0.04 -0.04 0.05 -0.06 0.03 0.05 0.60 0.19 13 1 0.00 0.01 0.10 -0.00 -0.01 -0.13 -0.27 0.05 0.57 14 17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.02 -0.03 0.00 16 1 -0.01 0.15 -0.06 -0.02 -0.13 0.06 0.01 -0.05 0.02 17 1 -0.05 -0.03 -0.15 0.04 0.02 0.13 0.03 0.01 0.04 18 1 -0.33 0.18 -0.01 -0.33 0.21 -0.03 0.01 -0.01 -0.00 19 1 0.02 0.20 0.31 0.01 0.22 0.32 -0.00 -0.01 -0.01 20 1 -0.00 0.01 -0.01 0.37 0.16 -0.32 0.07 0.02 -0.05 21 1 0.02 -0.02 0.01 0.30 0.28 0.32 0.05 0.04 0.05 43 44 45 A A A Frequencies -- 1531.0515 1534.1312 2983.5635 Red. masses -- 1.0834 1.0687 1.0817 Frc consts -- 1.4963 1.4820 5.6731 IR Inten -- 1.9645 5.5316 14.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 2 6 0.02 -0.03 -0.02 -0.02 0.02 0.01 -0.00 -0.00 -0.00 3 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.03 -0.03 -0.07 6 6 -0.00 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 7 1 0.09 0.03 0.16 -0.10 -0.04 -0.29 0.00 -0.03 0.00 8 1 -0.01 -0.18 0.07 -0.03 0.29 -0.09 -0.03 -0.03 -0.07 9 1 0.03 0.02 -0.03 0.01 0.04 -0.02 0.38 0.39 0.82 10 6 -0.02 -0.02 0.01 -0.02 -0.03 0.02 -0.00 0.00 0.00 11 1 0.22 0.30 -0.23 0.24 0.41 -0.28 -0.01 -0.01 -0.03 12 1 0.22 0.09 0.23 0.26 0.06 0.25 0.02 0.01 -0.03 13 1 -0.19 -0.01 -0.20 -0.22 -0.02 -0.32 -0.01 -0.04 0.01 14 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.01 -0.01 0.02 -0.01 0.02 0.00 -0.03 16 1 0.00 0.12 -0.05 0.00 -0.09 0.04 -0.04 -0.05 -0.10 17 1 -0.02 -0.03 -0.12 0.04 0.02 0.10 0.00 0.02 0.00 18 1 -0.30 0.18 -0.01 0.23 -0.14 0.02 0.00 0.00 0.01 19 1 0.03 0.20 0.27 -0.02 -0.15 -0.21 0.01 -0.00 0.00 20 1 -0.27 -0.12 0.23 0.13 0.06 -0.11 -0.02 -0.02 -0.04 21 1 -0.21 -0.19 -0.24 0.08 0.10 0.11 -0.01 -0.00 0.01 46 47 48 A A A Frequencies -- 3019.0069 3022.6231 3041.5556 Red. masses -- 1.0682 1.0702 1.0590 Frc consts -- 5.7363 5.7607 5.7721 IR Inten -- 18.4920 35.8767 16.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.02 2 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 3 6 0.01 0.00 0.03 -0.02 -0.01 -0.06 -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 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.04 0.05 7 1 -0.01 -0.09 0.01 -0.00 -0.05 0.01 0.05 0.67 -0.06 8 1 -0.03 -0.03 -0.08 -0.02 -0.02 -0.05 -0.24 -0.26 -0.56 9 1 -0.00 -0.00 -0.00 0.04 0.05 0.10 -0.02 -0.02 -0.03 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.05 0.11 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.10 0.04 -0.13 13 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.16 0.01 14 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.01 -0.01 0.02 0.04 0.02 -0.06 0.00 -0.00 -0.00 16 1 -0.13 -0.14 -0.30 0.30 0.35 0.74 -0.00 -0.00 -0.00 17 1 0.01 0.10 -0.01 -0.02 -0.23 0.02 0.00 0.01 -0.00 18 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.10 -0.00 -0.00 -0.01 19 1 -0.05 0.01 -0.01 -0.09 0.04 -0.02 0.01 -0.00 0.00 20 1 0.34 0.39 0.69 0.13 0.15 0.26 0.03 0.03 0.04 21 1 0.17 0.05 -0.25 0.07 0.02 -0.09 -0.10 -0.03 0.14 49 50 51 A A A Frequencies -- 3049.6609 3050.2365 3073.3255 Red. masses -- 1.0388 1.0621 1.0927 Frc consts -- 5.6924 5.8223 6.0808 IR Inten -- 35.8114 21.9488 51.4654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.07 2 6 0.00 -0.00 0.00 -0.04 0.05 0.03 0.02 -0.01 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.04 0.01 7 1 0.01 0.16 -0.01 -0.00 -0.05 0.00 -0.02 -0.39 0.04 8 1 -0.07 -0.07 -0.17 0.01 0.01 0.03 -0.05 -0.05 -0.13 9 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.18 -0.15 -0.37 0.00 0.00 0.00 0.01 0.01 0.03 12 1 -0.39 -0.14 0.49 0.00 0.00 -0.00 0.02 0.01 -0.03 13 1 0.06 0.56 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 14 17 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.02 16 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.03 17 1 0.00 0.01 -0.00 0.01 0.11 -0.01 -0.00 -0.04 0.00 18 1 -0.00 -0.00 -0.00 -0.21 -0.31 -0.56 0.02 0.03 0.05 19 1 -0.01 0.00 -0.00 0.62 -0.23 0.17 -0.25 0.10 -0.07 20 1 0.01 0.01 0.02 0.03 0.04 0.06 0.09 0.10 0.15 21 1 -0.04 -0.01 0.06 -0.14 -0.04 0.18 -0.50 -0.15 0.65 52 53 54 A A A Frequencies -- 3081.3670 3090.6549 3098.1931 Red. masses -- 1.1041 1.1015 1.0959 Frc consts -- 6.1764 6.1993 6.1978 IR Inten -- 28.4054 42.9957 32.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.00 -0.01 2 6 0.03 -0.00 0.02 -0.06 -0.01 -0.05 -0.02 -0.01 -0.02 3 6 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.08 -0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.02 -0.07 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 7 1 0.03 0.56 -0.07 0.01 0.13 -0.02 0.00 0.03 -0.00 8 1 0.24 0.24 0.56 0.08 0.07 0.17 0.02 0.02 0.05 9 1 0.03 0.03 0.06 0.01 0.01 0.02 0.01 0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.04 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 12 1 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 13 1 -0.01 -0.04 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 14 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.06 0.02 -0.08 -0.16 -0.05 0.21 16 1 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.09 0.10 0.24 17 1 0.00 0.01 -0.00 -0.03 -0.34 0.05 0.07 0.84 -0.11 18 1 -0.05 -0.09 -0.16 0.18 0.30 0.52 0.09 0.15 0.26 19 1 -0.27 0.11 -0.07 0.52 -0.20 0.13 0.11 -0.05 0.03 20 1 0.08 0.08 0.14 0.09 0.10 0.17 0.03 0.04 0.06 21 1 -0.16 -0.05 0.20 -0.11 -0.03 0.15 -0.04 -0.01 0.06 55 56 57 A A A Frequencies -- 3106.2720 3110.8730 3132.0028 Red. masses -- 1.0883 1.1011 1.1011 Frc consts -- 6.1872 6.2786 6.3636 IR Inten -- 12.9738 42.5744 22.5881 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 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.05 0.01 -0.06 -0.01 -0.00 0.02 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.03 -0.00 0.00 0.04 -0.01 0.00 0.03 -0.00 8 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 0.01 0.03 9 1 0.01 0.02 0.03 -0.00 -0.00 -0.01 0.03 0.03 0.06 10 6 -0.01 -0.01 0.02 -0.04 -0.07 0.05 -0.02 -0.05 -0.07 11 1 -0.03 -0.03 -0.05 -0.04 -0.04 -0.06 0.37 0.29 0.74 12 1 0.09 0.03 -0.12 0.41 0.13 -0.51 -0.17 -0.07 0.19 13 1 0.01 0.17 -0.01 0.06 0.69 -0.03 0.03 0.37 -0.04 14 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.55 -0.17 0.72 0.14 0.04 -0.18 -0.02 -0.01 0.03 16 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 17 1 -0.02 -0.28 0.04 0.00 0.06 -0.01 0.00 0.01 -0.00 18 1 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 19 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 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 Molecular mass: 132.07058 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 908.141938 1113.576300 1594.474690 X 0.975701 -0.217954 -0.022445 Y 0.217136 0.975548 -0.034043 Z 0.029316 0.028342 0.999168 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09537 0.07778 0.05432 Rotational constants (GHZ): 1.98729 1.62067 1.13187 Zero-point vibrational energy 499537.5 (Joules/Mol) 119.39233 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.49 256.14 302.08 332.46 416.04 (Kelvin) 453.83 530.86 598.15 681.37 743.46 803.11 993.27 1111.28 1205.84 1226.25 1277.01 1309.82 1402.74 1417.26 1457.94 1508.10 1578.02 1589.86 1610.57 1649.23 1687.36 1793.31 1815.54 1859.13 1888.96 1929.62 1944.14 1980.84 1997.53 2017.84 2023.88 2037.84 2073.88 2167.24 2180.72 2184.64 2193.67 2202.84 2207.27 4292.68 4343.68 4348.88 4376.12 4387.78 4388.61 4421.83 4433.40 4446.76 4457.61 4469.23 4475.85 4506.25 Zero-point correction= 0.190264 (Hartree/Particle) Thermal correction to Energy= 0.198401 Thermal correction to Enthalpy= 0.199346 Thermal correction to Gibbs Free Energy= 0.157710 Sum of electronic and zero-point Energies= -734.603189 Sum of electronic and thermal Energies= -734.595052 Sum of electronic and thermal Enthalpies= -734.594107 Sum of electronic and thermal Free Energies= -734.635743 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.499 31.757 87.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 28.868 Vibrational 122.721 25.796 18.213 Vibration 1 0.609 1.933 3.113 Vibration 2 0.628 1.869 2.349 Vibration 3 0.642 1.826 2.044 Vibration 4 0.653 1.793 1.871 Vibration 5 0.686 1.694 1.479 Vibration 6 0.703 1.644 1.334 Vibration 7 0.741 1.536 1.084 Vibration 8 0.779 1.436 0.907 Vibration 9 0.830 1.309 0.728 Vibration 10 0.872 1.213 0.618 Vibration 11 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.287311D-72 -72.541647 -167.033316 Total V=0 0.940895D+15 14.973541 34.477853 Vib (Bot) 0.105949D-85 -85.974902 -197.964527 Vib (Bot) 1 0.171487D+01 0.234231 0.539337 Vib (Bot) 2 0.112895D+01 0.052675 0.121289 Vib (Bot) 3 0.945997D+00 -0.024110 -0.055516 Vib (Bot) 4 0.851972D+00 -0.069575 -0.160202 Vib (Bot) 5 0.661638D+00 -0.179380 -0.413037 Vib (Bot) 6 0.597584D+00 -0.223601 -0.514861 Vib (Bot) 7 0.493775D+00 -0.306471 -0.705675 Vib (Bot) 8 0.423729D+00 -0.372911 -0.858660 Vib (Bot) 9 0.355095D+00 -0.449655 -1.035370 Vib (Bot) 10 0.313312D+00 -0.504023 -1.160557 Vib (Bot) 11 0.278930D+00 -0.554505 -1.276795 Vib (V=0) 0.346966D+02 1.540287 3.546642 Vib (V=0) 1 0.228627D+01 0.359128 0.826923 Vib (V=0) 2 0.173472D+01 0.239229 0.550845 Vib (V=0) 3 0.157000D+01 0.195901 0.451079 Vib (V=0) 4 0.148785D+01 0.172560 0.397335 Vib (V=0) 5 0.132932D+01 0.123628 0.284664 Vib (V=0) 6 0.127917D+01 0.106928 0.246212 Vib (V=0) 7 0.120272D+01 0.080164 0.184585 Vib (V=0) 8 0.115540D+01 0.062732 0.144445 Vib (V=0) 9 0.111326D+01 0.046598 0.107296 Vib (V=0) 10 0.109005D+01 0.037448 0.086228 Vib (V=0) 11 0.107254D+01 0.030413 0.070030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596572D+08 7.775663 17.904126 Rotational 0.454560D+06 5.657591 13.027085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001280 -0.000001284 0.000003816 2 6 -0.000013225 0.000004181 -0.000003465 3 6 0.000016669 -0.000001364 -0.000006722 4 6 0.000005182 0.000013770 0.000002598 5 6 0.000003226 -0.000019129 0.000018253 6 6 -0.000003379 0.000009874 -0.000001635 7 1 -0.000000827 -0.000000435 0.000000992 8 1 0.000001464 -0.000000538 -0.000000397 9 1 -0.000001329 -0.000000775 0.000000553 10 6 0.000001701 0.000005583 0.000002743 11 1 0.000000338 0.000000321 0.000000391 12 1 -0.000000212 -0.000000499 0.000002050 13 1 0.000001040 -0.000002268 0.000001604 14 17 0.000002160 -0.000008623 -0.000011156 15 1 -0.000008259 -0.000003362 -0.000008008 16 1 -0.000004317 0.000005022 -0.000000262 17 1 -0.000004193 0.000001934 0.000001223 18 1 0.000005321 -0.000002967 -0.000001562 19 1 -0.000003622 -0.000001621 -0.000002509 20 1 0.000000702 0.000001779 0.000000924 21 1 0.000000280 0.000000400 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019129 RMS 0.000005821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022317 RMS 0.000003380 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 --- 0.00245 0.00445 0.00494 0.00720 0.01590 Eigenvalues --- 0.01678 0.03445 0.03614 0.03822 0.04023 Eigenvalues --- 0.04033 0.04052 0.04381 0.04489 0.04714 Eigenvalues --- 0.04772 0.05152 0.05524 0.05621 0.06595 Eigenvalues --- 0.06724 0.06905 0.07211 0.07573 0.08066 Eigenvalues --- 0.08231 0.10020 0.10460 0.11804 0.12677 Eigenvalues --- 0.13889 0.15337 0.16172 0.16385 0.19795 Eigenvalues --- 0.19914 0.22287 0.24751 0.25147 0.25689 Eigenvalues --- 0.27675 0.27931 0.29082 0.30280 0.32116 Eigenvalues --- 0.32461 0.32651 0.32935 0.33194 0.33519 Eigenvalues --- 0.33635 0.33808 0.33941 0.33990 0.34153 Eigenvalues --- 0.34308 0.34825 Angle between quadratic step and forces= 73.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009271 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 2.90289 -0.00001 0.00000 -0.00002 -0.00002 2.90286 R2 2.90439 -0.00000 0.00000 0.00000 0.00000 2.90439 R3 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 R4 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R5 2.90115 0.00001 0.00000 0.00004 0.00004 2.90119 R6 2.07330 -0.00001 0.00000 -0.00002 -0.00002 2.07329 R7 2.07294 0.00000 0.00000 0.00001 0.00001 2.07294 R8 2.89410 -0.00001 0.00000 -0.00001 -0.00001 2.89409 R9 2.08043 -0.00001 0.00000 -0.00002 -0.00002 2.08041 R10 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R11 2.90743 -0.00002 0.00000 -0.00006 -0.00006 2.90737 R12 3.49858 -0.00001 0.00000 -0.00010 -0.00010 3.49848 R13 2.06560 -0.00001 0.00000 -0.00003 -0.00003 2.06557 R14 2.90949 0.00000 0.00000 0.00001 0.00001 2.90950 R15 2.08541 -0.00000 0.00000 -0.00001 -0.00001 2.08540 R16 2.89482 0.00000 0.00000 0.00002 0.00002 2.89484 R17 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 R18 2.07514 -0.00000 0.00000 -0.00001 -0.00001 2.07514 R19 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R20 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A1 1.94789 -0.00000 0.00000 0.00000 0.00000 1.94789 A2 1.90727 0.00000 0.00000 -0.00001 -0.00001 1.90727 A3 1.92227 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A4 1.90575 -0.00000 0.00000 -0.00002 -0.00002 1.90574 A5 1.92082 0.00000 0.00000 0.00002 0.00002 1.92084 A6 1.85752 0.00000 0.00000 0.00001 0.00001 1.85752 A7 1.94424 -0.00000 0.00000 -0.00001 -0.00001 1.94423 A8 1.91309 0.00000 0.00000 0.00002 0.00002 1.91311 A9 1.92679 -0.00000 0.00000 -0.00001 -0.00001 1.92677 A10 1.90473 -0.00000 0.00000 -0.00003 -0.00003 1.90470 A11 1.91041 0.00000 0.00000 0.00002 0.00002 1.91043 A12 1.86269 0.00000 0.00000 0.00002 0.00002 1.86271 A13 1.96952 0.00000 0.00000 0.00000 0.00000 1.96952 A14 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A15 1.93915 -0.00000 0.00000 -0.00004 -0.00004 1.93911 A16 1.86010 -0.00000 0.00000 0.00000 0.00000 1.86010 A17 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A18 1.86398 0.00000 0.00000 0.00003 0.00003 1.86402 A19 1.95871 -0.00000 0.00000 -0.00002 -0.00002 1.95868 A20 1.90687 0.00001 0.00000 0.00004 0.00004 1.90691 A21 1.92918 0.00000 0.00000 -0.00001 -0.00001 1.92917 A22 1.94329 -0.00001 0.00000 -0.00003 -0.00003 1.94327 A23 1.92003 -0.00000 0.00000 -0.00004 -0.00004 1.91999 A24 1.79951 0.00000 0.00000 0.00007 0.00007 1.79958 A25 1.94667 0.00000 0.00000 -0.00000 -0.00000 1.94667 A26 1.80677 0.00000 0.00000 0.00004 0.00004 1.80682 A27 1.98299 -0.00001 0.00000 -0.00005 -0.00005 1.98294 A28 1.87303 -0.00000 0.00000 0.00002 0.00002 1.87304 A29 1.96542 -0.00000 0.00000 -0.00003 -0.00003 1.96539 A30 1.87702 0.00000 0.00000 0.00003 0.00003 1.87705 A31 1.95682 -0.00000 0.00000 -0.00004 -0.00004 1.95677 A32 1.92266 -0.00000 0.00000 -0.00001 -0.00001 1.92265 A33 1.91594 0.00000 0.00000 0.00002 0.00002 1.91596 A34 1.90312 0.00000 0.00000 0.00002 0.00002 1.90315 A35 1.90206 0.00000 0.00000 0.00000 0.00000 1.90207 A36 1.86060 -0.00000 0.00000 0.00001 0.00001 1.86061 A37 1.94079 -0.00000 0.00000 -0.00001 -0.00001 1.94078 A38 1.94392 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A39 1.92588 -0.00000 0.00000 -0.00000 -0.00000 1.92588 A40 1.88199 0.00000 0.00000 -0.00000 -0.00000 1.88198 A41 1.88639 0.00000 0.00000 0.00001 0.00001 1.88640 A42 1.88268 0.00000 0.00000 0.00001 0.00001 1.88269 D1 -0.94139 0.00000 0.00000 0.00001 0.00001 -0.94138 D2 1.16845 -0.00000 0.00000 -0.00002 -0.00002 1.16843 D3 -3.06773 -0.00000 0.00000 0.00000 0.00000 -3.06773 D4 1.16820 0.00000 0.00000 -0.00002 -0.00002 1.16819 D5 -3.00514 -0.00000 0.00000 -0.00005 -0.00005 -3.00519 D6 -0.95814 -0.00000 0.00000 -0.00002 -0.00002 -0.95816 D7 -3.08035 0.00000 0.00000 -0.00001 -0.00001 -3.08036 D8 -0.97051 -0.00000 0.00000 -0.00005 -0.00005 -0.97056 D9 1.07650 -0.00000 0.00000 -0.00002 -0.00002 1.07647 D10 0.95505 0.00000 0.00000 0.00004 0.00004 0.95510 D11 3.07780 0.00000 0.00000 0.00004 0.00004 3.07784 D12 -1.16165 0.00000 0.00000 0.00005 0.00005 -1.16160 D13 -1.15543 0.00000 0.00000 0.00006 0.00006 -1.15536 D14 0.96732 0.00000 0.00000 0.00006 0.00006 0.96738 D15 3.01105 0.00000 0.00000 0.00008 0.00008 3.01113 D16 3.09484 -0.00000 0.00000 0.00006 0.00006 3.09489 D17 -1.06560 -0.00000 0.00000 0.00005 0.00005 -1.06555 D18 0.97813 -0.00000 0.00000 0.00007 0.00007 0.97820 D19 0.92748 -0.00000 0.00000 -0.00003 -0.00003 0.92746 D20 -1.14018 -0.00000 0.00000 -0.00003 -0.00003 -1.14021 D21 3.08918 -0.00000 0.00000 -0.00004 -0.00004 3.08914 D22 -1.18725 -0.00000 0.00000 -0.00002 -0.00002 -1.18727 D23 3.02827 0.00000 0.00000 -0.00002 -0.00002 3.02825 D24 0.97445 0.00000 0.00000 -0.00003 -0.00003 0.97441 D25 3.06329 -0.00000 0.00000 -0.00004 -0.00004 3.06325 D26 0.99562 -0.00000 0.00000 -0.00004 -0.00004 0.99559 D27 -1.05820 -0.00000 0.00000 -0.00005 -0.00005 -1.05825 D28 -0.91550 -0.00000 0.00000 -0.00002 -0.00002 -0.91553 D29 1.24870 -0.00001 0.00000 -0.00005 -0.00005 1.24865 D30 -3.06600 0.00000 0.00000 0.00005 0.00005 -3.06594 D31 1.18083 -0.00000 0.00000 -0.00003 -0.00003 1.18080 D32 -2.93816 -0.00001 0.00000 -0.00005 -0.00005 -2.93821 D33 -0.96967 0.00000 0.00000 0.00005 0.00005 -0.96962 D34 -3.08945 0.00000 0.00000 0.00002 0.00002 -3.08943 D35 -0.92524 -0.00000 0.00000 -0.00001 -0.00001 -0.92525 D36 1.04324 0.00000 0.00000 0.00010 0.00010 1.04334 D37 0.91004 0.00000 0.00000 0.00009 0.00009 0.91013 D38 -1.09862 0.00000 0.00000 0.00005 0.00005 -1.09857 D39 -3.12895 -0.00000 0.00000 0.00001 0.00001 -3.12894 D40 -1.23375 0.00000 0.00000 0.00008 0.00008 -1.23367 D41 3.04078 -0.00000 0.00000 0.00004 0.00004 3.04082 D42 1.01045 -0.00000 0.00000 -0.00000 -0.00000 1.01045 D43 3.06566 0.00000 0.00000 0.00003 0.00003 3.06569 D44 1.05700 -0.00000 0.00000 -0.00001 -0.00001 1.05699 D45 -0.97333 -0.00000 0.00000 -0.00005 -0.00005 -0.97338 D46 -0.93464 -0.00000 0.00000 -0.00010 -0.00010 -0.93474 D47 -3.06855 -0.00000 0.00000 -0.00008 -0.00008 -3.06863 D48 1.19003 -0.00000 0.00000 -0.00010 -0.00010 1.18992 D49 1.03278 -0.00000 0.00000 -0.00004 -0.00004 1.03275 D50 -1.10112 0.00000 0.00000 -0.00001 -0.00001 -1.10114 D51 -3.12573 -0.00000 0.00000 -0.00004 -0.00004 -3.12577 D52 3.09503 0.00000 0.00000 -0.00000 -0.00000 3.09503 D53 0.96112 0.00000 0.00000 0.00002 0.00002 0.96114 D54 -1.06349 0.00000 0.00000 -0.00001 -0.00001 -1.06349 D55 -1.17969 -0.00000 0.00000 -0.00025 -0.00025 -1.17994 D56 0.91992 -0.00000 0.00000 -0.00026 -0.00026 0.91966 D57 3.01040 -0.00000 0.00000 -0.00025 -0.00025 3.01015 D58 1.05488 -0.00000 0.00000 -0.00032 -0.00032 1.05457 D59 -3.12869 -0.00000 0.00000 -0.00033 -0.00033 -3.12902 D60 -1.03821 -0.00000 0.00000 -0.00032 -0.00032 -1.03853 D61 3.11478 0.00000 0.00000 -0.00029 -0.00029 3.11449 D62 -1.06879 -0.00000 0.00000 -0.00030 -0.00030 -1.06909 D63 1.02169 -0.00000 0.00000 -0.00030 -0.00030 1.02139 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.326252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,19) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5315 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1009 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5385 -DE/DX = 0.0 ! ! R12 R(4,14) 1.8514 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0931 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5396 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1035 -DE/DX = 0.0 ! ! R16 R(5,10) 1.5319 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0976 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0945 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0967 -DE/DX = 0.0 ! ! R21 R(10,13) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6058 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.2788 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.1377 -DE/DX = 0.0 ! ! A4 A(6,1,20) 109.1917 -DE/DX = 0.0 ! ! A5 A(6,1,21) 110.0551 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.428 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3965 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.6119 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.3968 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.1329 -DE/DX = 0.0 ! ! A11 A(3,2,19) 109.4582 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.7243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.845 -DE/DX = 0.0 ! ! A14 A(2,3,16) 109.4115 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.105 -DE/DX = 0.0 ! ! A16 A(4,3,16) 106.5757 -DE/DX = 0.0 ! ! A17 A(4,3,17) 109.8264 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.7984 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2255 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.2555 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.5336 -DE/DX = 0.0 ! ! A22 A(5,4,14) 111.3425 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.0099 -DE/DX = 0.0 ! ! A24 A(14,4,15) 103.1041 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5363 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.5205 -DE/DX = 0.0 ! ! A27 A(4,5,10) 113.6171 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.3164 -DE/DX = 0.0 ! ! A29 A(6,5,10) 112.61 -DE/DX = 0.0 ! ! A30 A(9,5,10) 107.5451 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1173 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.1603 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7753 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.041 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.9803 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6048 -DE/DX = 0.0 ! ! A37 A(5,10,11) 111.199 -DE/DX = 0.0 ! ! A38 A(5,10,12) 111.3781 -DE/DX = 0.0 ! ! A39 A(5,10,13) 110.3448 -DE/DX = 0.0 ! ! A40 A(11,10,12) 107.83 -DE/DX = 0.0 ! ! A41 A(11,10,13) 108.0821 -DE/DX = 0.0 ! ! A42 A(12,10,13) 107.8697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.9378 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 66.9471 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -175.7681 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.9331 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -172.182 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -54.8972 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -176.4911 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) -55.6061 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 61.6787 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7206 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.3452 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.5579 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -66.2011 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 55.4235 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 172.5204 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 177.3211 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -61.0543 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) 56.0427 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.1408 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -65.3277 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 176.9968 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -68.0241 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) 173.5073 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 55.8318 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 175.5135 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) 57.045 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -60.6306 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.4544 -DE/DX = 0.0 ! ! D29 D(2,3,4,14) 71.5453 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -175.6687 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 67.6564 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -168.3439 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) -55.5579 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) -177.0123 -DE/DX = 0.0 ! ! D35 D(17,3,4,14) -53.0126 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 59.7734 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.1412 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.9465 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -179.2757 -DE/DX = 0.0 ! ! D40 D(14,4,5,6) -70.6884 -DE/DX = 0.0 ! ! D41 D(14,4,5,9) 174.224 -DE/DX = 0.0 ! ! D42 D(14,4,5,10) 57.8947 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) 175.6493 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) 60.5616 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) -55.7676 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.5512 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.8151 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.1834 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 59.1741 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -63.0898 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -179.0912 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 177.3321 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.0682 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.9333 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -67.5914 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 52.7075 -DE/DX = 0.0 ! ! D57 D(4,5,10,13) 172.4831 -DE/DX = 0.0 ! ! D58 D(6,5,10,11) 60.4404 -DE/DX = 0.0 ! ! D59 D(6,5,10,12) -179.2606 -DE/DX = 0.0 ! ! D60 D(6,5,10,13) -59.485 -DE/DX = 0.0 ! ! D61 D(9,5,10,11) 178.4639 -DE/DX = 0.0 ! ! D62 D(9,5,10,12) -61.2371 -DE/DX = 0.0 ! ! D63 D(9,5,10,13) 58.5384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897663D+00 0.228163D+01 0.761071D+01 x 0.150046D+00 0.381380D+00 0.127215D+01 y -0.766006D+00 -0.194699D+01 -0.649447D+01 z -0.443306D+00 -0.112677D+01 -0.375851D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.806543D+02 0.119517D+02 0.132981D+02 aniso 0.111828D+02 0.165712D+01 0.184380D+01 xx 0.772521D+02 0.114476D+02 0.127371D+02 yx 0.454403D+01 0.673356D+00 0.749209D+00 yy 0.831320D+02 0.123189D+02 0.137066D+02 zx -0.207893D+01 -0.308065D+00 -0.342769D+00 zy 0.272586D+01 0.403931D+00 0.449434D+00 zz 0.815789D+02 0.120887D+02 0.134505D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03481596 0.00246810 0.00089557 6 0.56337901 2.52089723 -1.34256373 6 3.40354900 3.10873756 -1.41012324 6 4.97297474 0.94401745 -2.51769978 6 4.42161685 -1.59430801 -1.21154063 6 1.57052565 -2.17204031 -1.16038672 1 1.25361579 -3.92131101 -0.09183120 1 0.92044915 -2.53440174 -3.09747670 1 5.02470368 -1.27014384 0.75826136 6 5.98511980 -3.79744741 -2.25154398 1 5.43931565 -4.25035978 -4.19435122 1 8.00981513 -3.35491882 -2.24796628 1 5.70265713 -5.49092892 -1.09305490 17 4.40398262 0.75246784 -5.96438005 1 6.98929185 1.37659450 -2.39923577 1 4.09356498 3.41020616 0.52925515 1 3.77854134 4.85442658 -2.45651155 1 -0.16004359 2.43927903 -3.28384960 1 -0.43985421 4.06877660 -0.39669787 1 0.52089812 0.18333739 2.01480282 1 -1.98994438 -0.43657474 -0.07644087 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.897663D+00 0.228163D+01 0.761071D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.897663D+00 0.228163D+01 0.761071D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.806543D+02 0.119517D+02 0.132981D+02 aniso 0.111828D+02 0.165712D+01 0.184380D+01 xx 0.776831D+02 0.115114D+02 0.128082D+02 yx -0.371659D+01 -0.550741D+00 -0.612782D+00 yy 0.803466D+02 0.119061D+02 0.132474D+02 zx -0.413675D+01 -0.613003D+00 -0.682058D+00 zy -0.960219D+00 -0.142290D+00 -0.158319D+00 zz 0.839333D+02 0.124376D+02 0.138387D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H13Cl1\BESSELMAN\24-Jul-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H13Cl S,R-1-chloro-2-methylcyclohexane\\0,1\C,0.018033733,0.00 06853325,0.0039600459\C,0.0464229837,-0.0490191585,1.5390343227\C,1.48 55880841,-0.0344444318,2.07335966\C,2.311968184,1.1321308579,1.5241137 993\C,2.2694480216,1.2029234603,-0.0122135384\C,0.8226499054,1.1924635 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LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 23 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 09:06:11 2020.