Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417762/Gau-28300.inp" -scrdir="/scratch/webmo-13362/417762/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28301. 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 30-Sep-2019 ****************************************** -------------------------------------------- #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; ------------------- C10H16 (S)-limonene ------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 C 7 B10 6 A9 5 D8 0 H 11 B11 7 A10 6 D9 0 H 11 B12 7 A11 6 D10 0 H 11 B13 7 A12 6 D11 0 H 6 B14 5 A13 4 D12 0 H 5 B15 4 A14 3 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 C 3 B19 2 A18 1 D17 0 H 20 B20 3 A19 2 D18 0 H 20 B21 3 A20 2 D19 0 H 20 B22 3 A21 2 D20 0 H 2 B23 1 A22 6 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.50665 B2 1.34273 B3 1.5095 B4 1.53583 B5 1.53536 B6 1.51857 B7 1.34302 B8 1.10155 B9 1.09966 B10 1.51233 B11 1.11349 B12 1.11347 B13 1.11306 B14 1.11724 B15 1.11581 B16 1.11583 B17 1.11542 B18 1.1154 B19 1.50915 B20 1.11349 B21 1.11371 B22 1.11378 B23 1.10344 B24 1.11581 B25 1.11349 A1 123.57573 A2 121.97037 A3 113.21888 A4 110.30368 A5 111.46541 A6 123.84872 A7 121.11889 A8 122.86677 A9 115.58928 A10 110.29578 A11 112.6512 A12 110.59186 A13 108.43932 A14 110.28841 A15 109.07833 A16 109.60025 A17 107.41995 A18 121.88296 A19 110.0483 A20 110.2739 A21 112.62946 A22 116.8047 A23 109.46126 A24 105.89564 D1 -0.80373 D2 12.80847 D3 -44.03275 D4 -169.0133 D5 -93.36014 D6 178.96154 D7 -0.4189 D8 84.42357 D9 60.39814 D10 -179.78973 D11 -59.53533 D12 -52.03173 D13 76.3144 D14 -166.55303 D15 134.60257 D16 -108.82113 D17 -178.92771 D18 119.11079 D19 -121.11959 D20 -0.93791 D21 -160.92396 D22 141.364 D23 -102.22991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,6) 1.5388 estimate D2E/DX2 ! ! R3 R(1,25) 1.1158 estimate D2E/DX2 ! ! R4 R(1,26) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3427 estimate D2E/DX2 ! ! R6 R(2,24) 1.1034 estimate D2E/DX2 ! ! R7 R(3,4) 1.5095 estimate D2E/DX2 ! ! R8 R(3,20) 1.5091 estimate D2E/DX2 ! ! R9 R(4,5) 1.5358 estimate D2E/DX2 ! ! R10 R(4,18) 1.1154 estimate D2E/DX2 ! ! R11 R(4,19) 1.1154 estimate D2E/DX2 ! ! R12 R(5,6) 1.5354 estimate D2E/DX2 ! ! R13 R(5,16) 1.1158 estimate D2E/DX2 ! ! R14 R(5,17) 1.1158 estimate D2E/DX2 ! ! R15 R(6,7) 1.5186 estimate D2E/DX2 ! ! R16 R(6,15) 1.1172 estimate D2E/DX2 ! ! R17 R(7,8) 1.343 estimate D2E/DX2 ! ! R18 R(7,11) 1.5123 estimate D2E/DX2 ! ! R19 R(8,9) 1.1015 estimate D2E/DX2 ! ! R20 R(8,10) 1.0997 estimate D2E/DX2 ! ! R21 R(11,12) 1.1135 estimate D2E/DX2 ! ! R22 R(11,13) 1.1135 estimate D2E/DX2 ! ! R23 R(11,14) 1.1131 estimate D2E/DX2 ! ! R24 R(20,21) 1.1135 estimate D2E/DX2 ! ! R25 R(20,22) 1.1137 estimate D2E/DX2 ! ! R26 R(20,23) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5612 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4613 estimate D2E/DX2 ! ! A3 A(2,1,26) 105.8956 estimate D2E/DX2 ! ! A4 A(6,1,25) 109.1956 estimate D2E/DX2 ! ! A5 A(6,1,26) 112.4316 estimate D2E/DX2 ! ! A6 A(25,1,26) 108.182 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5757 estimate D2E/DX2 ! ! A8 A(1,2,24) 116.8047 estimate D2E/DX2 ! ! A9 A(3,2,24) 119.6066 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.9704 estimate D2E/DX2 ! ! A11 A(2,3,20) 121.883 estimate D2E/DX2 ! ! A12 A(4,3,20) 116.122 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.2189 estimate D2E/DX2 ! ! A14 A(3,4,18) 109.6003 estimate D2E/DX2 ! ! A15 A(3,4,19) 107.4199 estimate D2E/DX2 ! ! A16 A(5,4,18) 108.8982 estimate D2E/DX2 ! ! A17 A(5,4,19) 109.9878 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.5603 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.3037 estimate D2E/DX2 ! ! A20 A(4,5,16) 110.2884 estimate D2E/DX2 ! ! A21 A(4,5,17) 109.0783 estimate D2E/DX2 ! ! A22 A(6,5,16) 108.9128 estimate D2E/DX2 ! ! A23 A(6,5,17) 111.2896 estimate D2E/DX2 ! ! A24 A(16,5,17) 106.9133 estimate D2E/DX2 ! ! A25 A(1,6,5) 108.4928 estimate D2E/DX2 ! ! A26 A(1,6,7) 115.0266 estimate D2E/DX2 ! ! A27 A(1,6,15) 106.5668 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.4654 estimate D2E/DX2 ! ! A29 A(5,6,15) 108.4393 estimate D2E/DX2 ! ! A30 A(7,6,15) 106.5475 estimate D2E/DX2 ! ! A31 A(6,7,8) 123.8487 estimate D2E/DX2 ! ! A32 A(6,7,11) 115.5893 estimate D2E/DX2 ! ! A33 A(8,7,11) 120.5247 estimate D2E/DX2 ! ! A34 A(7,8,9) 121.1189 estimate D2E/DX2 ! ! A35 A(7,8,10) 122.8668 estimate D2E/DX2 ! ! A36 A(9,8,10) 116.0117 estimate D2E/DX2 ! ! A37 A(7,11,12) 110.2958 estimate D2E/DX2 ! ! A38 A(7,11,13) 112.6512 estimate D2E/DX2 ! ! A39 A(7,11,14) 110.5919 estimate D2E/DX2 ! ! A40 A(12,11,13) 107.2619 estimate D2E/DX2 ! ! A41 A(12,11,14) 108.4282 estimate D2E/DX2 ! ! A42 A(13,11,14) 107.4468 estimate D2E/DX2 ! ! A43 A(3,20,21) 110.0483 estimate D2E/DX2 ! ! A44 A(3,20,22) 110.2739 estimate D2E/DX2 ! ! A45 A(3,20,23) 112.6295 estimate D2E/DX2 ! ! A46 A(21,20,22) 108.5869 estimate D2E/DX2 ! ! A47 A(21,20,23) 107.5943 estimate D2E/DX2 ! ! A48 A(22,20,23) 107.5756 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 20.3945 estimate D2E/DX2 ! ! D2 D(6,1,2,24) -160.924 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 141.364 estimate D2E/DX2 ! ! D4 D(25,1,2,24) -39.9544 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -102.2299 estimate D2E/DX2 ! ! D6 D(26,1,2,24) 76.4517 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -50.4729 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -176.0639 estimate D2E/DX2 ! ! D9 D(2,1,6,15) 66.108 estimate D2E/DX2 ! ! D10 D(25,1,6,5) -171.5973 estimate D2E/DX2 ! ! D11 D(25,1,6,7) 62.8118 estimate D2E/DX2 ! ! D12 D(25,1,6,15) -55.0163 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 68.3249 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -57.2661 estimate D2E/DX2 ! ! D15 D(26,1,6,15) -175.0942 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.8037 estimate D2E/DX2 ! ! D17 D(1,2,3,20) -178.9277 estimate D2E/DX2 ! ! D18 D(24,2,3,4) -179.4502 estimate D2E/DX2 ! ! D19 D(24,2,3,20) 2.4258 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 12.8085 estimate D2E/DX2 ! ! D21 D(2,3,4,18) 134.6026 estimate D2E/DX2 ! ! D22 D(2,3,4,19) -108.8211 estimate D2E/DX2 ! ! D23 D(20,3,4,5) -168.9657 estimate D2E/DX2 ! ! D24 D(20,3,4,18) -47.1716 estimate D2E/DX2 ! ! D25 D(20,3,4,19) 69.4047 estimate D2E/DX2 ! ! D26 D(2,3,20,21) 119.1108 estimate D2E/DX2 ! ! D27 D(2,3,20,22) -121.1196 estimate D2E/DX2 ! ! D28 D(2,3,20,23) -0.9379 estimate D2E/DX2 ! ! D29 D(4,3,20,21) -59.1167 estimate D2E/DX2 ! ! D30 D(4,3,20,22) 60.6529 estimate D2E/DX2 ! ! D31 D(4,3,20,23) -179.1654 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -44.0328 estimate D2E/DX2 ! ! D33 D(3,4,5,16) 76.3144 estimate D2E/DX2 ! ! D34 D(3,4,5,17) -166.553 estimate D2E/DX2 ! ! D35 D(18,4,5,6) -166.2194 estimate D2E/DX2 ! ! D36 D(18,4,5,16) -45.8722 estimate D2E/DX2 ! ! D37 D(18,4,5,17) 71.2604 estimate D2E/DX2 ! ! D38 D(19,4,5,6) 76.1443 estimate D2E/DX2 ! ! D39 D(19,4,5,16) -163.5086 estimate D2E/DX2 ! ! D40 D(19,4,5,17) -46.376 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 63.337 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -169.0133 estimate D2E/DX2 ! ! D43 D(4,5,6,15) -52.0317 estimate D2E/DX2 ! ! D44 D(16,5,6,1) -57.8332 estimate D2E/DX2 ! ! D45 D(16,5,6,7) 69.8164 estimate D2E/DX2 ! ! D46 D(16,5,6,15) -173.202 estimate D2E/DX2 ! ! D47 D(17,5,6,1) -175.4505 estimate D2E/DX2 ! ! D48 D(17,5,6,7) -47.8008 estimate D2E/DX2 ! ! D49 D(17,5,6,15) 69.1808 estimate D2E/DX2 ! ! D50 D(1,6,7,8) 30.6765 estimate D2E/DX2 ! ! D51 D(1,6,7,11) -151.5398 estimate D2E/DX2 ! ! D52 D(5,6,7,8) -93.3601 estimate D2E/DX2 ! ! D53 D(5,6,7,11) 84.4236 estimate D2E/DX2 ! ! D54 D(15,6,7,8) 148.5154 estimate D2E/DX2 ! ! D55 D(15,6,7,11) -33.7009 estimate D2E/DX2 ! ! D56 D(6,7,8,9) 178.9615 estimate D2E/DX2 ! ! D57 D(6,7,8,10) -0.4189 estimate D2E/DX2 ! ! D58 D(11,7,8,9) 1.2821 estimate D2E/DX2 ! ! D59 D(11,7,8,10) -178.0983 estimate D2E/DX2 ! ! D60 D(6,7,11,12) 60.3981 estimate D2E/DX2 ! ! D61 D(6,7,11,13) -179.7897 estimate D2E/DX2 ! ! D62 D(6,7,11,14) -59.5353 estimate D2E/DX2 ! ! D63 D(8,7,11,12) -121.7386 estimate D2E/DX2 ! ! D64 D(8,7,11,13) -1.9265 estimate D2E/DX2 ! ! D65 D(8,7,11,14) 118.3279 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= 149 maximum allowed number of steps= 156. 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 1.506651 3 6 0 1.118703 0.000000 2.249232 4 6 0 2.492724 -0.017963 1.624463 5 6 0 2.476520 0.277484 0.117407 6 6 0 1.341395 -0.498713 -0.565492 7 6 0 1.461466 -0.442585 -2.078262 8 6 0 0.844420 0.471871 -2.844238 9 1 0 0.976687 0.481239 -3.937775 10 1 0 0.192355 1.254795 -2.430609 11 6 0 2.381145 -1.470157 -2.699095 12 1 0 2.024283 -2.498827 -2.465983 13 1 0 2.435645 -1.382655 -3.807782 14 1 0 3.415853 -1.358777 -2.304285 15 1 0 1.427291 -1.575226 -0.279196 16 1 0 2.327080 1.368698 -0.061352 17 1 0 3.468809 0.010219 -0.317340 18 1 0 3.144582 0.731148 2.132480 19 1 0 2.931001 -1.026629 1.810556 20 6 0 1.074247 -0.023981 3.757533 21 1 0 1.581101 -0.938744 4.139862 22 1 0 1.593294 0.869436 4.173164 23 1 0 0.034054 -0.024126 4.155661 24 1 0 -0.984610 0.022661 2.004246 25 1 0 -0.821796 -0.656877 -0.371755 26 1 0 -0.226856 1.046607 -0.304969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506651 0.000000 3 C 2.512079 1.342730 0.000000 4 C 2.975378 2.495571 1.509501 0.000000 5 C 2.494782 2.853094 2.542704 1.535828 0.000000 6 C 1.538777 2.518299 2.867225 2.520433 1.535364 7 C 2.578941 3.896583 4.363550 3.867036 2.523845 8 C 3.004230 4.457123 5.122630 4.788124 3.387165 9 H 4.085533 5.552232 6.207320 5.786714 4.328455 10 H 2.742147 4.136849 4.932905 4.832724 3.558783 11 C 3.887972 5.051684 5.314232 4.562288 3.316026 12 H 4.052522 5.111133 5.412714 4.806857 3.819205 13 H 4.726870 6.007270 6.350865 5.601333 4.262023 14 H 4.338669 5.295050 5.278038 4.252647 3.069900 15 H 2.143933 2.776283 2.994914 2.680323 2.165804 16 H 2.700445 3.122062 2.944878 2.189118 1.115811 17 H 3.483309 3.919143 3.479999 2.173507 1.115828 18 H 3.869165 3.288561 2.156941 1.115422 2.170860 19 H 3.594836 3.120432 2.128574 1.115404 2.184952 20 C 3.908150 2.494204 1.509147 2.561660 3.912515 21 H 4.529854 3.211685 2.160910 2.829510 4.296641 22 H 4.550802 3.225647 2.163947 2.844701 4.192810 23 H 4.155871 2.649340 2.193517 3.528748 4.729070 24 H 2.233153 1.103436 2.117654 3.498248 3.950256 25 H 1.115812 2.152961 3.326649 3.921624 3.462831 26 H 1.113488 2.104475 3.070808 3.500305 2.842217 6 7 8 9 10 6 C 0.000000 7 C 1.518565 0.000000 8 C 2.526203 1.343018 0.000000 9 H 3.530667 2.132194 1.101546 0.000000 10 H 2.806019 2.148462 1.099658 1.866846 0.000000 11 C 2.564575 1.512332 2.480739 2.704584 3.505460 12 H 2.842299 2.166846 3.218726 3.484884 4.176947 13 H 3.534287 2.196360 2.626724 2.370560 3.726271 14 H 2.840156 2.170281 3.202357 3.464603 4.151825 15 H 1.117239 2.126189 3.333135 4.221053 3.763331 16 H 2.170935 2.845691 3.278268 4.199739 3.191145 17 H 2.201472 2.708376 3.672296 4.420416 4.092679 18 H 3.470316 4.684108 5.488687 6.450598 5.460002 19 H 2.907085 4.198040 5.316619 6.255902 5.540086 20 C 4.357211 5.863589 6.624355 7.712492 6.380134 21 H 4.731959 6.239034 7.163113 8.223739 7.064794 22 H 4.938638 6.388982 7.068437 8.143600 6.761727 23 H 4.921754 6.408932 7.064085 8.163802 6.711159 24 H 3.505094 4.781905 5.201436 6.274121 4.750930 25 H 2.177600 2.858561 3.188028 4.152872 2.986950 26 H 2.217047 2.865780 2.815287 3.868519 2.176563 11 12 13 14 15 11 C 0.000000 12 H 1.113487 0.000000 13 H 1.113469 1.793177 0.000000 14 H 1.113059 1.806191 1.794960 0.000000 15 H 2.603226 2.447750 3.674885 2.846438 0.000000 16 H 3.875527 4.564175 4.649459 3.695307 3.086059 17 H 3.007870 3.605362 3.897526 2.413484 2.585127 18 H 5.364018 5.730067 6.344876 4.911848 3.752949 19 H 4.564648 4.612840 5.651358 4.156599 2.632331 20 C 6.744439 6.764584 7.805985 6.634036 4.338915 21 H 6.906070 6.802019 8.005769 6.713402 4.467307 22 H 7.302215 7.457159 8.335284 7.088300 5.082070 23 H 7.388337 7.343796 8.427910 7.412743 4.900508 24 H 5.973126 5.949310 6.888594 6.311567 3.685732 25 H 4.041877 3.984813 4.789985 4.710096 2.431116 26 H 4.343686 4.723104 5.025925 4.801298 3.100141 16 17 18 19 20 16 H 0.000000 17 H 1.792913 0.000000 18 H 2.426453 2.574195 0.000000 19 H 3.099411 2.427392 1.799731 0.000000 20 C 4.253590 4.726488 2.738121 2.871160 0.000000 21 H 4.850873 4.932608 3.043451 2.693626 1.113493 22 H 4.326526 4.941703 2.567101 3.311562 1.113712 23 H 4.998112 5.639722 3.786699 3.859642 1.113780 24 H 4.128656 5.022236 4.191494 4.058391 2.704641 25 H 3.756957 4.342495 4.891825 4.356912 4.587652 26 H 2.585669 3.838254 4.172201 4.329644 4.398062 21 22 23 24 25 21 H 0.000000 22 H 1.808528 0.000000 23 H 1.797256 1.797218 0.000000 24 H 3.473906 3.473733 2.380851 0.000000 25 H 5.119379 5.368294 4.650844 2.476623 0.000000 26 H 5.192961 4.837149 4.594754 2.637258 1.805622 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.030527 1.355929 -0.177031 2 6 0 -1.523297 1.183217 -0.285680 3 6 0 -2.156628 0.024932 -0.040340 4 6 0 -1.410039 -1.226170 0.354558 5 6 0 0.052161 -0.961608 0.742815 6 6 0 0.702324 0.005243 -0.257100 7 6 0 2.206547 0.077961 -0.061993 8 6 0 2.817713 0.993727 0.707127 9 1 0 3.912348 0.994618 0.830326 10 1 0 2.270063 1.773913 1.255430 11 6 0 3.008407 -0.998339 -0.758948 12 1 0 2.847441 -0.948239 -1.859599 13 1 0 4.103136 -0.900942 -0.580351 14 1 0 2.700839 -2.007433 -0.403940 15 1 0 0.533970 -0.387837 -1.289266 16 1 0 0.106685 -0.516104 1.764377 17 1 0 0.600415 -1.932648 0.782454 18 1 0 -1.928467 -1.716371 1.211938 19 1 0 -1.453627 -1.928286 -0.511039 20 6 0 -3.652709 -0.111513 -0.184031 21 1 0 -3.893818 -0.877672 -0.955220 22 1 0 -4.106162 -0.426473 0.783200 23 1 0 -4.142377 0.840657 -0.490795 24 1 0 -2.108704 2.076552 -0.562851 25 1 0 0.328132 2.017337 -1.001010 26 1 0 0.146409 1.878652 0.790083 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0192622 0.7318576 0.6510186 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.2926402886 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.60D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.671914354 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18882 -10.18847 -10.18446 -10.18314 -10.18238 Alpha occ. eigenvalues -- -10.18166 -10.18153 -10.18001 -10.17176 -10.16843 Alpha occ. eigenvalues -- -0.83952 -0.79412 -0.74233 -0.73418 -0.67468 Alpha occ. eigenvalues -- -0.66748 -0.61017 -0.59278 -0.52016 -0.49996 Alpha occ. eigenvalues -- -0.46638 -0.44098 -0.43621 -0.42948 -0.41555 Alpha occ. eigenvalues -- -0.40817 -0.40418 -0.39755 -0.37809 -0.36471 Alpha occ. eigenvalues -- -0.35883 -0.35112 -0.34057 -0.32591 -0.30934 Alpha occ. eigenvalues -- -0.29673 -0.23719 -0.22484 Alpha virt. eigenvalues -- 0.02624 0.03634 0.08469 0.10472 0.11402 Alpha virt. eigenvalues -- 0.12621 0.13361 0.13854 0.14057 0.15609 Alpha virt. eigenvalues -- 0.16939 0.17504 0.17718 0.18264 0.19302 Alpha virt. eigenvalues -- 0.20197 0.20920 0.21759 0.22675 0.24189 Alpha virt. eigenvalues -- 0.26739 0.27876 0.28173 0.28867 0.32102 Alpha virt. eigenvalues -- 0.35740 0.39177 0.45031 0.50054 0.52390 Alpha virt. eigenvalues -- 0.52752 0.54365 0.54566 0.55724 0.56496 Alpha virt. eigenvalues -- 0.57396 0.58506 0.61505 0.62913 0.63914 Alpha virt. eigenvalues -- 0.65328 0.67507 0.68583 0.69534 0.70738 Alpha virt. eigenvalues -- 0.72274 0.72989 0.75255 0.75469 0.78626 Alpha virt. eigenvalues -- 0.79240 0.80683 0.83631 0.83952 0.84342 Alpha virt. eigenvalues -- 0.86366 0.86676 0.87458 0.88549 0.89972 Alpha virt. eigenvalues -- 0.90390 0.91164 0.91395 0.92901 0.94008 Alpha virt. eigenvalues -- 0.94869 0.95801 0.96137 0.98495 1.00441 Alpha virt. eigenvalues -- 1.02238 1.04420 1.12117 1.12840 1.17994 Alpha virt. eigenvalues -- 1.20916 1.22504 1.26601 1.30365 1.37202 Alpha virt. eigenvalues -- 1.40082 1.42071 1.45646 1.47206 1.53406 Alpha virt. eigenvalues -- 1.56905 1.65698 1.67741 1.69599 1.76497 Alpha virt. eigenvalues -- 1.78725 1.80076 1.82755 1.84311 1.85933 Alpha virt. eigenvalues -- 1.87479 1.89622 1.91815 1.93556 1.94712 Alpha virt. eigenvalues -- 1.95492 1.96836 1.99225 2.01339 2.03250 Alpha virt. eigenvalues -- 2.08359 2.11478 2.13210 2.15129 2.17550 Alpha virt. eigenvalues -- 2.20604 2.20883 2.25118 2.25666 2.29870 Alpha virt. eigenvalues -- 2.32566 2.33299 2.36987 2.40737 2.43262 Alpha virt. eigenvalues -- 2.43957 2.46359 2.47789 2.49867 2.53735 Alpha virt. eigenvalues -- 2.58291 2.66825 2.70667 2.72357 2.78652 Alpha virt. eigenvalues -- 2.89754 2.94488 2.97657 3.08044 4.11464 Alpha virt. eigenvalues -- 4.14485 4.19177 4.21471 4.24907 4.32170 Alpha virt. eigenvalues -- 4.45783 4.48427 4.55529 4.67259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110236 0.327886 -0.026219 -0.031040 -0.037455 0.364339 2 C 0.327886 4.977976 0.722566 -0.046950 -0.012870 -0.033898 3 C -0.026219 0.722566 4.630007 0.376818 -0.027566 -0.012834 4 C -0.031040 -0.046950 0.376818 5.134672 0.331327 -0.032777 5 C -0.037455 -0.012870 -0.027566 0.331327 5.081510 0.356321 6 C 0.364339 -0.033898 -0.012834 -0.032777 0.356321 5.011428 7 C -0.029899 0.004181 0.000688 0.004319 -0.039208 0.380968 8 C -0.010436 0.000660 -0.000040 0.000185 -0.005634 -0.048603 9 H 0.000090 -0.000003 0.000000 0.000003 -0.000088 0.005749 10 H 0.003364 -0.000191 -0.000000 -0.000021 0.000392 -0.013118 11 C 0.004292 -0.000166 0.000003 -0.000053 -0.002075 -0.064124 12 H -0.000051 -0.000015 -0.000000 0.000020 0.000040 -0.003306 13 H -0.000129 0.000001 0.000000 0.000004 -0.000041 0.004034 14 H 0.000069 0.000013 -0.000005 -0.000268 0.000917 -0.000866 15 H -0.051544 0.000544 -0.001683 0.000166 -0.054203 0.372734 16 H -0.007502 0.001063 -0.003208 -0.034323 0.368726 -0.038045 17 H 0.005184 0.000409 0.003657 -0.031682 0.363602 -0.038744 18 H -0.000078 0.001952 -0.038839 0.362146 -0.033797 0.005177 19 H 0.001225 -0.002942 -0.036956 0.354728 -0.030157 -0.005883 20 C 0.007662 -0.038614 0.361632 -0.078550 0.004783 -0.000117 21 H -0.000110 -0.001389 -0.035423 -0.000872 0.000153 -0.000049 22 H -0.000254 -0.000353 -0.032080 -0.001304 -0.000183 0.000053 23 H 0.000018 -0.004066 -0.027107 0.004453 -0.000157 0.000016 24 H -0.053199 0.350170 -0.036128 0.007516 -0.000247 0.003859 25 H 0.362893 -0.031467 0.002463 -0.000003 0.006167 -0.036027 26 H 0.354084 -0.037894 -0.006016 0.001817 -0.008911 -0.024913 7 8 9 10 11 12 1 C -0.029899 -0.010436 0.000090 0.003364 0.004292 -0.000051 2 C 0.004181 0.000660 -0.000003 -0.000191 -0.000166 -0.000015 3 C 0.000688 -0.000040 0.000000 -0.000000 0.000003 -0.000000 4 C 0.004319 0.000185 0.000003 -0.000021 -0.000053 0.000020 5 C -0.039208 -0.005634 -0.000088 0.000392 -0.002075 0.000040 6 C 0.380968 -0.048603 0.005749 -0.013118 -0.064124 -0.003306 7 C 4.605068 0.676741 -0.019859 -0.028610 0.374080 -0.032194 8 C 0.676741 5.133397 0.351812 0.357003 -0.057521 0.000757 9 H -0.019859 0.351812 0.584675 -0.043701 -0.013042 0.000296 10 H -0.028610 0.357003 -0.043701 0.581528 0.006638 -0.000196 11 C 0.374080 -0.057521 -0.013042 0.006638 5.188775 0.358505 12 H -0.032194 0.000757 0.000296 -0.000196 0.358505 0.583130 13 H -0.026401 -0.004885 0.006793 0.000016 0.362412 -0.028615 14 H -0.033330 -0.000559 0.000139 -0.000203 0.359508 -0.033695 15 H -0.048639 0.005669 -0.000169 0.000030 -0.007953 0.006033 16 H -0.004510 0.003564 -0.000047 0.000027 -0.000065 0.000014 17 H -0.004167 -0.000114 -0.000015 0.000035 0.001927 0.000035 18 H -0.000064 -0.000001 -0.000000 0.000002 -0.000002 -0.000000 19 H -0.000282 -0.000003 -0.000000 -0.000001 0.000026 -0.000004 20 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000109 -0.000002 -0.000000 0.000007 0.000002 0.000000 25 H -0.001644 0.001508 -0.000053 0.000074 0.000070 -0.000016 26 H -0.007008 0.001417 -0.000031 0.005205 -0.000018 0.000006 13 14 15 16 17 18 1 C -0.000129 0.000069 -0.051544 -0.007502 0.005184 -0.000078 2 C 0.000001 0.000013 0.000544 0.001063 0.000409 0.001952 3 C 0.000000 -0.000005 -0.001683 -0.003208 0.003657 -0.038839 4 C 0.000004 -0.000268 0.000166 -0.034323 -0.031682 0.362146 5 C -0.000041 0.000917 -0.054203 0.368726 0.363602 -0.033797 6 C 0.004034 -0.000866 0.372734 -0.038045 -0.038744 0.005177 7 C -0.026401 -0.033330 -0.048639 -0.004510 -0.004167 -0.000064 8 C -0.004885 -0.000559 0.005669 0.003564 -0.000114 -0.000001 9 H 0.006793 0.000139 -0.000169 -0.000047 -0.000015 -0.000000 10 H 0.000016 -0.000203 0.000030 0.000027 0.000035 0.000002 11 C 0.362412 0.359508 -0.007953 -0.000065 0.001927 -0.000002 12 H -0.028615 -0.033695 0.006033 0.000014 0.000035 -0.000000 13 H 0.565923 -0.028356 0.000104 0.000000 -0.000142 -0.000000 14 H -0.028356 0.581003 -0.000339 -0.000064 0.003878 0.000005 15 H 0.000104 -0.000339 0.648453 0.006250 -0.003195 0.000190 16 H 0.000000 -0.000064 0.006250 0.599058 -0.034374 -0.005132 17 H -0.000142 0.003878 -0.003195 -0.034374 0.612185 -0.001561 18 H -0.000000 0.000005 0.000190 -0.005132 -0.001561 0.610257 19 H -0.000000 0.000015 0.003273 0.005003 -0.005106 -0.036242 20 C -0.000000 -0.000000 -0.000191 -0.000055 -0.000139 -0.003890 21 H -0.000000 -0.000000 -0.000019 0.000003 0.000007 -0.000729 22 H -0.000000 0.000000 0.000005 0.000003 -0.000007 0.005242 23 H -0.000000 0.000000 0.000001 0.000000 0.000002 0.000020 24 H -0.000000 0.000000 0.000086 -0.000051 0.000013 -0.000160 25 H -0.000005 0.000003 -0.005267 0.000104 -0.000151 -0.000002 26 H 0.000003 -0.000005 0.005846 0.004555 -0.000102 0.000141 19 20 21 22 23 24 1 C 0.001225 0.007662 -0.000110 -0.000254 0.000018 -0.053199 2 C -0.002942 -0.038614 -0.001389 -0.000353 -0.004066 0.350170 3 C -0.036956 0.361632 -0.035423 -0.032080 -0.027107 -0.036128 4 C 0.354728 -0.078550 -0.000872 -0.001304 0.004453 0.007516 5 C -0.030157 0.004783 0.000153 -0.000183 -0.000157 -0.000247 6 C -0.005883 -0.000117 -0.000049 0.000053 0.000016 0.003859 7 C -0.000282 -0.000002 -0.000001 0.000000 -0.000000 -0.000109 8 C -0.000003 -0.000000 -0.000000 -0.000000 0.000000 -0.000002 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000007 11 C 0.000026 0.000000 0.000000 -0.000000 0.000000 0.000002 12 H -0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000015 -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.003273 -0.000191 -0.000019 0.000005 0.000001 0.000086 16 H 0.005003 -0.000055 0.000003 0.000003 0.000000 -0.000051 17 H -0.005106 -0.000139 0.000007 -0.000007 0.000002 0.000013 18 H -0.036242 -0.003890 -0.000729 0.005242 0.000020 -0.000160 19 H 0.611733 -0.000678 0.004049 -0.000604 -0.000139 -0.000234 20 C -0.000678 5.188624 0.362554 0.357775 0.360280 -0.014660 21 H 0.004049 0.362554 0.588526 -0.034926 -0.028394 0.000159 22 H -0.000604 0.357775 -0.034926 0.589055 -0.028126 0.000238 23 H -0.000139 0.360280 -0.028394 -0.028126 0.568077 0.007537 24 H -0.000234 -0.014660 0.000159 0.000238 0.007537 0.625521 25 H 0.000087 -0.000150 0.000014 -0.000002 -0.000009 -0.003856 26 H -0.000075 -0.000249 -0.000008 0.000036 -0.000001 0.002209 25 26 1 C 0.362893 0.354084 2 C -0.031467 -0.037894 3 C 0.002463 -0.006016 4 C -0.000003 0.001817 5 C 0.006167 -0.008911 6 C -0.036027 -0.024913 7 C -0.001644 -0.007008 8 C 0.001508 0.001417 9 H -0.000053 -0.000031 10 H 0.000074 0.005205 11 C 0.000070 -0.000018 12 H -0.000016 0.000006 13 H -0.000005 0.000003 14 H 0.000003 -0.000005 15 H -0.005267 0.005846 16 H 0.000104 0.004555 17 H -0.000151 -0.000102 18 H -0.000002 0.000141 19 H 0.000087 -0.000075 20 C -0.000150 -0.000249 21 H 0.000014 -0.000008 22 H -0.000002 0.000036 23 H -0.000009 -0.000001 24 H -0.003856 0.002209 25 H 0.601697 -0.035184 26 H -0.035184 0.601358 Mulliken charges: 1 1 C -0.293425 2 C -0.176603 3 C 0.186270 4 C -0.320328 5 C -0.261347 6 C -0.151371 7 C 0.229882 8 C -0.404918 9 H 0.127450 10 H 0.131722 11 C -0.511218 12 H 0.149257 13 H 0.149285 14 H 0.152140 15 H 0.123816 16 H 0.139007 17 H 0.128563 18 H 0.135364 19 H 0.139166 20 C -0.506015 21 H 0.146454 22 H 0.145432 23 H 0.147593 24 H 0.111328 25 H 0.138753 26 H 0.143741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010931 2 C -0.065275 3 C 0.186270 4 C -0.045798 5 C 0.006223 6 C -0.027555 7 C 0.229882 8 C -0.145745 11 C -0.060536 20 C -0.066535 Electronic spatial extent (au): = 1890.6499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2530 Y= -0.5097 Z= -0.1554 Tot= 0.5899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0393 YY= -62.3508 ZZ= -63.7587 XY= -0.6171 XZ= -0.5507 YZ= 0.5037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0103 YY= 0.6988 ZZ= -0.7091 XY= -0.6171 XZ= -0.5507 YZ= 0.5037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5161 YYY= 0.5768 ZZZ= -0.8191 XYY= -2.8472 XXY= -2.5288 XXZ= -0.5201 XZZ= -1.1467 YZZ= -0.2157 YYZ= 0.2972 XYZ= 2.9833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1924.7384 YYYY= -457.7433 ZZZZ= -204.3729 XXXY= -8.6818 XXXZ= 3.1576 YYYX= -9.1201 YYYZ= -0.6215 ZZZX= -8.9774 ZZZY= 1.3934 XXYY= -405.7152 XXZZ= -366.5916 YYZZ= -108.6767 XXYZ= 1.9165 YYXZ= 7.5622 ZZXY= 5.5736 N-N= 5.262926402886D+02 E-N=-1.955234974800D+03 KE= 3.864537151941D+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 -0.010017892 -0.001522881 0.000220256 2 6 -0.001016915 -0.000463585 0.006149935 3 6 -0.009760542 -0.000071293 0.003533413 4 6 0.006471711 0.001459707 0.003193629 5 6 0.011962521 0.002639681 -0.000865379 6 6 -0.003543515 -0.004654368 -0.003769709 7 6 -0.002788929 0.006008073 -0.009519184 8 6 -0.001599799 0.002418723 -0.001888712 9 1 -0.000746545 0.000423430 0.009433615 10 1 0.004476256 -0.007310332 -0.003519604 11 6 0.003048023 -0.005477171 -0.005719805 12 1 0.005935024 0.007687537 -0.000745650 13 1 -0.001139258 0.000827251 0.011840137 14 1 -0.008437960 -0.004192922 -0.002597811 15 1 0.000680934 0.009638063 -0.000254776 16 1 0.001346320 -0.010894746 0.001397814 17 1 -0.010305246 0.003720373 0.003415373 18 1 -0.004066254 -0.009307042 -0.002187198 19 1 0.000910544 0.009212338 -0.000878786 20 6 -0.002713735 0.000869207 0.006529615 21 1 -0.002315595 0.009329010 -0.000354744 22 1 -0.002567679 -0.009542618 -0.000905213 23 1 0.010417555 -0.000212961 -0.005484986 24 1 0.008051019 -0.000352619 -0.003422115 25 1 0.006546296 0.009647726 0.001603146 26 1 0.001173661 -0.009878578 -0.005203262 ------------------------------------------------------------------- Cartesian Forces: Max 0.011962521 RMS 0.005653744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011779888 RMS 0.003722637 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00496 0.00520 0.00603 0.00609 0.00645 Eigenvalues --- 0.01105 0.01189 0.01226 0.01646 0.02843 Eigenvalues --- 0.02843 0.02947 0.03043 0.03939 0.04207 Eigenvalues --- 0.04942 0.05175 0.05401 0.05710 0.06127 Eigenvalues --- 0.06995 0.07041 0.07215 0.07294 0.07907 Eigenvalues --- 0.08104 0.09332 0.09474 0.09768 0.11848 Eigenvalues --- 0.14672 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18131 0.19331 0.23220 0.24979 0.24986 Eigenvalues --- 0.24989 0.27693 0.28035 0.28133 0.30505 Eigenvalues --- 0.30808 0.31117 0.31246 0.31436 0.31845 Eigenvalues --- 0.31991 0.31992 0.31992 0.32033 0.32035 Eigenvalues --- 0.32203 0.32210 0.32233 0.32234 0.32234 Eigenvalues --- 0.32235 0.32278 0.33305 0.33512 0.33720 Eigenvalues --- 0.54364 0.56534 RFO step: Lambda=-7.73608477D-03 EMin= 4.96064517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02760300 RMS(Int)= 0.00043250 Iteration 2 RMS(Cart)= 0.00048258 RMS(Int)= 0.00011992 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84716 0.00446 0.00000 0.01419 0.01421 2.86137 R2 2.90787 -0.00099 0.00000 -0.00306 -0.00314 2.90472 R3 2.10858 -0.01104 0.00000 -0.03368 -0.03368 2.07490 R4 2.10419 -0.00810 0.00000 -0.02454 -0.02454 2.07965 R5 2.53739 -0.00232 0.00000 -0.00463 -0.00458 2.53281 R6 2.08519 -0.00873 0.00000 -0.02563 -0.02563 2.05956 R7 2.85254 0.00339 0.00000 0.00898 0.00900 2.86155 R8 2.85187 -0.00031 0.00000 -0.00095 -0.00095 2.85093 R9 2.90229 0.00144 0.00000 0.00358 0.00352 2.90581 R10 2.10784 -0.00962 0.00000 -0.02933 -0.02933 2.07851 R11 2.10781 -0.00812 0.00000 -0.02475 -0.02475 2.08306 R12 2.90142 0.00333 0.00000 0.01433 0.01438 2.91580 R13 2.10858 -0.01106 0.00000 -0.03375 -0.03375 2.07483 R14 2.10861 -0.01139 0.00000 -0.03475 -0.03475 2.07386 R15 2.86967 0.00262 0.00000 0.00838 0.00838 2.87805 R16 2.11128 -0.00930 0.00000 -0.02851 -0.02851 2.08277 R17 2.53794 -0.00632 0.00000 -0.01102 -0.01102 2.52691 R18 2.85789 -0.00072 0.00000 -0.00225 -0.00225 2.85564 R19 2.08162 -0.00945 0.00000 -0.02757 -0.02757 2.05405 R20 2.07805 -0.00918 0.00000 -0.02662 -0.02662 2.05143 R21 2.10419 -0.00916 0.00000 -0.02775 -0.02775 2.07644 R22 2.10415 -0.01178 0.00000 -0.03569 -0.03569 2.06847 R23 2.10338 -0.00919 0.00000 -0.02779 -0.02779 2.07558 R24 2.10420 -0.00884 0.00000 -0.02678 -0.02678 2.07742 R25 2.10461 -0.00919 0.00000 -0.02786 -0.02786 2.07675 R26 2.10474 -0.01169 0.00000 -0.03545 -0.03545 2.06929 A1 1.94711 -0.00140 0.00000 0.00492 0.00473 1.95184 A2 1.91046 0.00130 0.00000 0.01460 0.01444 1.92490 A3 1.84823 0.00465 0.00000 0.04874 0.04911 1.89734 A4 1.90582 0.00139 0.00000 0.00787 0.00769 1.91351 A5 1.96230 -0.00346 0.00000 -0.03674 -0.03713 1.92518 A6 1.88813 -0.00240 0.00000 -0.03917 -0.03989 1.84824 A7 2.15680 0.00335 0.00000 0.01560 0.01556 2.17236 A8 2.03863 -0.00106 0.00000 -0.00414 -0.00414 2.03449 A9 2.08753 -0.00229 0.00000 -0.01127 -0.01127 2.07626 A10 2.12878 -0.00151 0.00000 -0.00759 -0.00763 2.12116 A11 2.12726 0.00206 0.00000 0.00904 0.00904 2.13630 A12 2.02671 -0.00054 0.00000 -0.00119 -0.00119 2.02552 A13 1.97604 -0.00092 0.00000 0.00010 -0.00006 1.97598 A14 1.91289 -0.00025 0.00000 -0.00132 -0.00133 1.91155 A15 1.87483 0.00206 0.00000 0.02291 0.02295 1.89779 A16 1.90063 0.00205 0.00000 0.01509 0.01512 1.91575 A17 1.91965 -0.00055 0.00000 -0.00361 -0.00368 1.91597 A18 1.87728 -0.00252 0.00000 -0.03543 -0.03537 1.84191 A19 1.92516 0.00182 0.00000 0.01851 0.01848 1.94365 A20 1.92490 -0.00022 0.00000 -0.00830 -0.00828 1.91661 A21 1.90378 -0.00003 0.00000 0.01062 0.01054 1.91432 A22 1.90089 -0.00133 0.00000 -0.01374 -0.01371 1.88718 A23 1.94237 -0.00027 0.00000 0.00014 -0.00018 1.94219 A24 1.86599 -0.00005 0.00000 -0.00832 -0.00832 1.85767 A25 1.89356 -0.00013 0.00000 0.00529 0.00500 1.89855 A26 2.00759 -0.00134 0.00000 0.00150 0.00154 2.00913 A27 1.85994 0.00073 0.00000 -0.00388 -0.00399 1.85596 A28 1.94544 0.00243 0.00000 0.01278 0.01272 1.95816 A29 1.89262 -0.00267 0.00000 -0.02993 -0.02980 1.86282 A30 1.85960 0.00076 0.00000 0.01094 0.01100 1.87061 A31 2.16157 -0.00018 0.00000 -0.00055 -0.00057 2.16100 A32 2.01741 -0.00166 0.00000 -0.00635 -0.00637 2.01104 A33 2.10355 0.00185 0.00000 0.00731 0.00729 2.11084 A34 2.11392 0.00026 0.00000 0.00157 0.00154 2.11546 A35 2.14443 -0.00018 0.00000 -0.00104 -0.00107 2.14336 A36 2.02479 -0.00007 0.00000 -0.00040 -0.00043 2.02436 A37 1.92502 0.00266 0.00000 0.01517 0.01518 1.94021 A38 1.96613 -0.00292 0.00000 -0.01431 -0.01426 1.95187 A39 1.93019 0.00269 0.00000 0.01369 0.01371 1.94390 A40 1.87207 0.00094 0.00000 0.01009 0.01014 1.88221 A41 1.89243 -0.00394 0.00000 -0.02956 -0.02957 1.86286 A42 1.87530 0.00035 0.00000 0.00354 0.00358 1.87888 A43 1.92071 0.00347 0.00000 0.01901 0.01901 1.93972 A44 1.92464 0.00341 0.00000 0.01919 0.01918 1.94383 A45 1.96575 -0.00281 0.00000 -0.01391 -0.01385 1.95190 A46 1.89520 -0.00460 0.00000 -0.03301 -0.03307 1.86213 A47 1.87787 0.00001 0.00000 0.00229 0.00235 1.88022 A48 1.87755 0.00023 0.00000 0.00455 0.00460 1.88215 D1 0.35595 -0.00073 0.00000 -0.02359 -0.02373 0.33222 D2 -2.80865 -0.00084 0.00000 -0.01424 -0.01431 -2.82296 D3 2.46727 0.00098 0.00000 -0.00068 -0.00086 2.46641 D4 -0.69734 0.00088 0.00000 0.00867 0.00856 -0.68877 D5 -1.78425 0.00132 0.00000 -0.01317 -0.01335 -1.79760 D6 1.33433 0.00121 0.00000 -0.00383 -0.00392 1.33041 D7 -0.88092 0.00216 0.00000 0.04124 0.04121 -0.83971 D8 -3.07290 0.00003 0.00000 0.01880 0.01885 -3.05405 D9 1.15380 -0.00064 0.00000 0.00694 0.00694 1.16074 D10 -2.99494 0.00050 0.00000 0.01447 0.01453 -2.98040 D11 1.09627 -0.00164 0.00000 -0.00797 -0.00783 1.08844 D12 -0.96022 -0.00230 0.00000 -0.01984 -0.01974 -0.97995 D13 1.19249 0.00479 0.00000 0.08195 0.08156 1.27406 D14 -0.99948 0.00265 0.00000 0.05951 0.05920 -0.94028 D15 -3.05597 0.00199 0.00000 0.04764 0.04729 -3.00868 D16 -0.01403 0.00049 0.00000 0.00807 0.00796 -0.00606 D17 -3.12288 0.00020 0.00000 -0.00172 -0.00179 -3.12467 D18 -3.13200 0.00058 0.00000 -0.00162 -0.00177 -3.13377 D19 0.04234 0.00029 0.00000 -0.01142 -0.01153 0.03081 D20 0.22355 -0.00048 0.00000 -0.00292 -0.00285 0.22070 D21 2.34926 0.00134 0.00000 0.01559 0.01563 2.36489 D22 -1.89929 -0.00064 0.00000 -0.01441 -0.01443 -1.91372 D23 -2.94901 -0.00015 0.00000 0.00653 0.00651 -2.94250 D24 -0.82330 0.00167 0.00000 0.02504 0.02499 -0.79831 D25 1.21134 -0.00031 0.00000 -0.00496 -0.00507 1.20627 D26 2.07888 0.00083 0.00000 0.01729 0.01725 2.09612 D27 -2.11394 -0.00052 0.00000 0.00056 0.00060 -2.11333 D28 -0.01637 0.00027 0.00000 0.01042 0.01043 -0.00594 D29 -1.03178 0.00058 0.00000 0.00817 0.00812 -1.02366 D30 1.05859 -0.00077 0.00000 -0.00856 -0.00852 1.05007 D31 -3.12703 0.00002 0.00000 0.00130 0.00130 -3.12573 D32 -0.76852 0.00044 0.00000 0.01144 0.01154 -0.75697 D33 1.33194 -0.00018 0.00000 0.00090 0.00091 1.33285 D34 -2.90690 -0.00038 0.00000 -0.00769 -0.00778 -2.91467 D35 -2.90108 -0.00009 0.00000 0.00217 0.00224 -2.89884 D36 -0.80062 -0.00071 0.00000 -0.00837 -0.00839 -0.80901 D37 1.24373 -0.00091 0.00000 -0.01697 -0.01708 1.22665 D38 1.32897 0.00207 0.00000 0.03824 0.03831 1.36728 D39 -2.85376 0.00145 0.00000 0.02769 0.02768 -2.82609 D40 -0.80941 0.00125 0.00000 0.01910 0.01899 -0.79042 D41 1.10544 -0.00027 0.00000 -0.02971 -0.02989 1.07555 D42 -2.94984 -0.00034 0.00000 -0.01450 -0.01457 -2.96440 D43 -0.90813 0.00034 0.00000 -0.01212 -0.01230 -0.92042 D44 -1.00938 -0.00029 0.00000 -0.02222 -0.02225 -1.03163 D45 1.21853 -0.00036 0.00000 -0.00700 -0.00693 1.21160 D46 -3.02294 0.00032 0.00000 -0.00462 -0.00466 -3.02761 D47 -3.06219 0.00074 0.00000 -0.00360 -0.00367 -3.06586 D48 -0.83428 0.00068 0.00000 0.01161 0.01165 -0.82263 D49 1.20743 0.00136 0.00000 0.01399 0.01392 1.22135 D50 0.53541 -0.00029 0.00000 -0.01612 -0.01614 0.51926 D51 -2.64487 -0.00001 0.00000 -0.00378 -0.00385 -2.64871 D52 -1.62944 -0.00107 0.00000 -0.03508 -0.03497 -1.66441 D53 1.47347 -0.00080 0.00000 -0.02274 -0.02267 1.45080 D54 2.59208 0.00036 0.00000 -0.01260 -0.01263 2.57946 D55 -0.58819 0.00064 0.00000 -0.00026 -0.00033 -0.58852 D56 3.12347 -0.00044 0.00000 -0.00890 -0.00887 3.11459 D57 -0.00731 -0.00098 0.00000 -0.02362 -0.02360 -0.03091 D58 0.02238 -0.00066 0.00000 -0.02152 -0.02155 0.00083 D59 -3.10840 -0.00119 0.00000 -0.03625 -0.03627 3.13851 D60 1.05415 -0.00077 0.00000 -0.00263 -0.00261 1.05153 D61 -3.13792 0.00033 0.00000 0.01120 0.01120 -3.12673 D62 -1.03909 0.00069 0.00000 0.01563 0.01560 -1.02349 D63 -2.12474 -0.00055 0.00000 0.00910 0.00912 -2.11562 D64 -0.03362 0.00055 0.00000 0.02292 0.02293 -0.01069 D65 2.06521 0.00091 0.00000 0.02735 0.02734 2.09255 Item Value Threshold Converged? Maximum Force 0.011780 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.117613 0.001800 NO RMS Displacement 0.027539 0.001200 NO Predicted change in Energy=-4.085988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000005 -0.009784 -0.004560 2 6 0 0.007628 0.006224 1.509507 3 6 0 1.116348 -0.000894 2.262570 4 6 0 2.496333 -0.034183 1.640048 5 6 0 2.486803 0.251760 0.129207 6 6 0 1.339470 -0.499593 -0.577807 7 6 0 1.456599 -0.432429 -2.094811 8 6 0 0.823600 0.470804 -2.850818 9 1 0 0.957278 0.495617 -3.929240 10 1 0 0.149583 1.214845 -2.437820 11 6 0 2.383280 -1.452345 -2.714957 12 1 0 2.051347 -2.476208 -2.493843 13 1 0 2.437330 -1.344892 -3.802913 14 1 0 3.403817 -1.358490 -2.319897 15 1 0 1.430318 -1.559873 -0.290939 16 1 0 2.349512 1.327042 -0.045199 17 1 0 3.460775 -0.011036 -0.302867 18 1 0 3.147847 0.689536 2.151456 19 1 0 2.946606 -1.022275 1.829808 20 6 0 1.069362 -0.005767 3.770475 21 1 0 1.567302 -0.896311 4.179735 22 1 0 1.588639 0.867120 4.190181 23 1 0 0.040765 0.003270 4.145944 24 1 0 -0.964332 0.037972 2.001553 25 1 0 -0.814528 -0.646410 -0.374481 26 1 0 -0.222284 1.005197 -0.367207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514171 0.000000 3 C 2.527094 1.340304 0.000000 4 C 2.989487 2.492454 1.514265 0.000000 5 C 2.504099 2.848127 2.548179 1.537691 0.000000 6 C 1.537114 2.527160 2.892443 2.544369 1.542976 7 C 2.582532 3.909353 4.391897 3.897283 2.544739 8 C 3.001745 4.460278 5.143437 4.818809 3.419763 9 H 4.071233 5.542681 6.213722 5.802271 4.343951 10 H 2.728158 4.130654 4.950386 4.867885 3.602743 11 C 3.886809 5.061349 5.337378 4.581488 3.317222 12 H 4.060520 5.134790 5.442873 4.821882 3.809439 13 H 4.706442 5.995897 6.351488 5.598862 4.244210 14 H 4.331951 5.297253 5.298546 4.272994 3.071145 15 H 2.128523 2.778186 3.008222 2.681945 2.138855 16 H 2.703513 3.105815 2.934263 2.171300 1.097951 17 H 3.473613 3.899901 3.475328 2.169240 1.097439 18 H 3.878972 3.277192 2.148494 1.099899 2.172122 19 H 3.615600 3.130176 2.140174 1.102308 2.174081 20 C 3.923577 2.497879 1.508645 2.564328 3.915903 21 H 4.555294 3.221377 2.163481 2.838375 4.309330 22 H 4.570405 3.229048 2.166147 2.852969 4.204387 23 H 4.150725 2.636647 2.168870 3.508665 4.709461 24 H 2.226365 1.089873 2.097349 3.480243 3.932140 25 H 1.097990 2.156683 3.331518 3.923639 3.458208 26 H 1.100503 2.138425 3.117672 3.535570 2.855389 6 7 8 9 10 6 C 0.000000 7 C 1.523001 0.000000 8 C 2.524752 1.337186 0.000000 9 H 3.516905 2.115590 1.086959 0.000000 10 H 2.795493 2.130601 1.085571 1.842280 0.000000 11 C 2.562164 1.511141 2.479831 2.702318 3.490002 12 H 2.843408 2.165637 3.212425 3.476938 4.152555 13 H 3.510147 2.170722 2.609092 2.365161 3.694526 14 H 2.834451 2.167928 3.207135 3.466014 4.150422 15 H 1.102152 2.127386 3.323362 4.205478 3.734761 16 H 2.154170 2.844986 3.306517 4.208962 3.252216 17 H 2.194131 2.721279 3.698502 4.435626 4.126112 18 H 3.483264 4.706369 5.520209 6.466147 5.506994 19 H 2.941546 4.239184 5.352075 6.279177 5.571418 20 C 4.384562 5.893520 6.642970 7.716837 6.393654 21 H 4.779487 6.292644 7.200748 8.250156 7.089354 22 H 4.966256 6.419298 7.093520 8.152400 6.791332 23 H 4.924767 6.414160 7.055927 8.141929 6.695200 24 H 3.499940 4.781463 5.189370 6.251107 4.725873 25 H 2.168549 2.857156 3.172362 4.132776 2.941284 26 H 2.178950 2.805358 2.747322 3.786703 2.114161 11 12 13 14 15 11 C 0.000000 12 H 1.098802 0.000000 13 H 1.094585 1.772716 0.000000 14 H 1.098352 1.763158 1.770203 0.000000 15 H 2.606830 2.465387 3.659816 2.837592 0.000000 16 H 3.854055 4.533152 4.611655 3.673948 3.039668 17 H 3.009409 3.586633 3.882902 2.426373 2.553780 18 H 5.371610 5.727395 6.332317 4.924727 3.738320 19 H 4.599694 4.648588 5.664891 4.188333 2.661900 20 C 6.773463 6.805076 7.811581 6.661245 4.363556 21 H 6.965039 6.875101 8.042440 6.769905 4.521726 22 H 7.327503 7.487865 8.336835 7.115429 5.098607 23 H 7.394468 7.367294 8.411028 7.414285 4.905120 24 H 5.972690 5.968585 6.868438 6.301252 3.680079 25 H 4.043927 4.006632 4.776673 4.699590 2.425021 26 H 4.282571 4.670349 4.939691 4.748540 3.052293 16 17 18 19 20 16 H 0.000000 17 H 1.758338 0.000000 18 H 2.422610 2.571464 0.000000 19 H 3.064549 2.415632 1.753355 0.000000 20 C 4.239638 4.723453 2.724843 2.885052 0.000000 21 H 4.837893 4.945975 3.021084 2.727729 1.099321 22 H 4.327689 4.946062 2.572754 3.314401 1.098969 23 H 4.964711 5.611470 3.755383 3.854886 1.095020 24 H 4.102738 4.989422 4.166176 4.055744 2.695721 25 H 3.743539 4.322852 4.885235 4.375648 4.597839 26 H 2.611782 3.821229 4.219133 4.356534 4.450933 21 22 23 24 25 21 H 0.000000 22 H 1.763592 0.000000 23 H 1.772203 1.773163 0.000000 24 H 3.467929 3.463414 2.368509 0.000000 25 H 5.145526 5.376069 4.646273 2.477167 0.000000 26 H 5.243379 4.905944 4.630506 2.664054 1.754597 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.020274 1.353311 -0.186011 2 6 0 -1.521862 1.181661 -0.278132 3 6 0 -2.169765 0.032157 -0.043022 4 6 0 -1.427730 -1.231349 0.338994 5 6 0 0.040546 -0.980148 0.720512 6 6 0 0.714622 0.005127 -0.257051 7 6 0 2.221876 0.078899 -0.051442 8 6 0 2.825787 1.004005 0.701907 9 1 0 3.903998 1.002145 0.839515 10 1 0 2.283203 1.797229 1.206747 11 6 0 3.019419 -1.005067 -0.738821 12 1 0 2.872524 -0.975955 -1.827371 13 1 0 4.091861 -0.908087 -0.542407 14 1 0 2.708560 -2.004007 -0.404363 15 1 0 0.543456 -0.388174 -1.272312 16 1 0 0.094660 -0.550915 1.729634 17 1 0 0.580767 -1.934611 0.759666 18 1 0 -1.948923 -1.726244 1.171590 19 1 0 -1.478105 -1.940064 -0.503780 20 6 0 -3.667991 -0.091797 -0.169364 21 1 0 -3.941393 -0.845445 -0.921544 22 1 0 -4.124749 -0.411023 0.777842 23 1 0 -4.131759 0.855752 -0.462859 24 1 0 -2.098432 2.067767 -0.543097 25 1 0 0.337667 2.011402 -0.988741 26 1 0 0.218900 1.869444 0.756066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0350156 0.7279046 0.6455826 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.3850242341 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.60D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000336 0.000364 0.001364 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.675882830 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0102 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 0.000444878 0.000580152 0.002917464 2 6 0.000647811 0.000888749 -0.001660486 3 6 -0.000577022 -0.000747001 0.000753426 4 6 -0.000777194 -0.000234312 -0.001718681 5 6 0.001565938 0.001236037 0.000897575 6 6 -0.001010708 -0.002117788 -0.000145879 7 6 0.000692072 0.000452512 0.000432203 8 6 -0.000606543 -0.000246364 -0.000043468 9 1 0.000099883 -0.000018168 -0.000257822 10 1 -0.000056772 0.000095504 -0.000014574 11 6 0.000229661 0.000170817 -0.000833434 12 1 0.000057675 0.000217328 0.000489006 13 1 -0.000056750 0.000441135 0.000048665 14 1 0.000035863 -0.000603478 0.000489412 15 1 0.000492354 -0.000058460 -0.000553575 16 1 0.000093954 0.000377064 0.000056405 17 1 -0.000622399 -0.000343709 -0.000142720 18 1 0.000203916 -0.000335161 -0.000039230 19 1 0.000519336 0.000290441 0.000374146 20 6 -0.001185074 0.000051102 -0.000616140 21 1 0.000527449 0.000245643 0.000087658 22 1 0.000448967 -0.000197607 -0.000086759 23 1 -0.000140314 -0.000081903 -0.000256382 24 1 -0.000297497 -0.000001341 -0.000037963 25 1 -0.000296613 0.000281290 0.000312585 26 1 -0.000432868 -0.000342482 -0.000451431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917464 RMS 0.000687597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263197 RMS 0.000355657 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.97D-03 DEPred=-4.09D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2555D-01 Trust test= 9.71D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00520 0.00594 0.00602 0.00645 Eigenvalues --- 0.01103 0.01194 0.01226 0.01640 0.02842 Eigenvalues --- 0.02851 0.02915 0.02955 0.03858 0.04096 Eigenvalues --- 0.04959 0.05123 0.05483 0.05713 0.06112 Eigenvalues --- 0.06988 0.07008 0.07078 0.07136 0.08055 Eigenvalues --- 0.08205 0.09373 0.09532 0.09858 0.11975 Eigenvalues --- 0.14830 0.15860 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.18344 0.19618 0.23187 0.24954 0.24991 Eigenvalues --- 0.25026 0.27683 0.27990 0.28134 0.30307 Eigenvalues --- 0.30513 0.31112 0.31140 0.31407 0.31859 Eigenvalues --- 0.31960 0.31992 0.32019 0.32033 0.32099 Eigenvalues --- 0.32207 0.32218 0.32231 0.32234 0.32235 Eigenvalues --- 0.32268 0.32914 0.33388 0.33644 0.34149 Eigenvalues --- 0.54353 0.56590 RFO step: Lambda=-2.11365249D-04 EMin= 4.92728326D-03 Quartic linear search produced a step of 0.01508. Iteration 1 RMS(Cart)= 0.02162806 RMS(Int)= 0.00016554 Iteration 2 RMS(Cart)= 0.00027096 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 -0.00226 0.00021 -0.00697 -0.00676 2.85461 R2 2.90472 0.00082 -0.00005 0.00342 0.00337 2.90809 R3 2.07490 -0.00005 -0.00051 -0.00018 -0.00069 2.07421 R4 2.07965 -0.00008 -0.00037 -0.00027 -0.00064 2.07901 R5 2.53281 -0.00072 -0.00007 -0.00147 -0.00154 2.53126 R6 2.05956 0.00025 -0.00039 0.00073 0.00034 2.05991 R7 2.86155 0.00058 0.00014 0.00125 0.00139 2.86294 R8 2.85093 -0.00086 -0.00001 -0.00278 -0.00279 2.84814 R9 2.90581 -0.00084 0.00005 -0.00332 -0.00326 2.90256 R10 2.07851 -0.00012 -0.00044 -0.00040 -0.00084 2.07767 R11 2.08306 0.00002 -0.00037 0.00003 -0.00034 2.08272 R12 2.91580 0.00076 0.00022 0.00323 0.00345 2.91925 R13 2.07483 0.00035 -0.00051 0.00107 0.00056 2.07539 R14 2.07386 -0.00041 -0.00052 -0.00134 -0.00187 2.07199 R15 2.87805 -0.00026 0.00013 -0.00084 -0.00072 2.87734 R16 2.08277 -0.00005 -0.00043 -0.00018 -0.00061 2.08216 R17 2.52691 0.00033 -0.00017 0.00058 0.00042 2.52733 R18 2.85564 -0.00007 -0.00003 -0.00023 -0.00026 2.85538 R19 2.05405 0.00027 -0.00042 0.00078 0.00037 2.05442 R20 2.05143 0.00010 -0.00040 0.00026 -0.00014 2.05129 R21 2.07644 -0.00012 -0.00042 -0.00040 -0.00082 2.07561 R22 2.06847 -0.00001 -0.00054 -0.00006 -0.00060 2.06787 R23 2.07558 0.00016 -0.00042 0.00047 0.00005 2.07563 R24 2.07742 0.00007 -0.00040 0.00020 -0.00020 2.07722 R25 2.07675 0.00002 -0.00042 0.00005 -0.00037 2.07638 R26 2.06929 0.00004 -0.00053 0.00010 -0.00043 2.06886 A1 1.95184 0.00026 0.00007 0.00381 0.00384 1.95568 A2 1.92490 -0.00039 0.00022 -0.00437 -0.00415 1.92076 A3 1.89734 0.00015 0.00074 0.00299 0.00373 1.90107 A4 1.91351 0.00034 0.00012 0.00259 0.00272 1.91623 A5 1.92518 -0.00014 -0.00056 -0.00041 -0.00098 1.92420 A6 1.84824 -0.00025 -0.00060 -0.00512 -0.00574 1.84250 A7 2.17236 0.00013 0.00023 0.00083 0.00100 2.17336 A8 2.03449 -0.00023 -0.00006 -0.00143 -0.00151 2.03298 A9 2.07626 0.00011 -0.00017 0.00076 0.00058 2.07684 A10 2.12116 0.00006 -0.00012 -0.00067 -0.00082 2.12034 A11 2.13630 -0.00048 0.00014 -0.00138 -0.00125 2.13505 A12 2.02552 0.00042 -0.00002 0.00223 0.00221 2.02773 A13 1.97598 0.00010 -0.00000 0.00029 0.00028 1.97626 A14 1.91155 0.00006 -0.00002 -0.00018 -0.00019 1.91136 A15 1.89779 0.00005 0.00035 0.00345 0.00378 1.90157 A16 1.91575 -0.00016 0.00023 -0.00191 -0.00168 1.91407 A17 1.91597 0.00023 -0.00006 0.00346 0.00340 1.91937 A18 1.84191 -0.00031 -0.00053 -0.00546 -0.00599 1.83592 A19 1.94365 -0.00070 0.00028 -0.00319 -0.00292 1.94073 A20 1.91661 0.00009 -0.00012 0.00145 0.00133 1.91795 A21 1.91432 0.00047 0.00016 0.00139 0.00152 1.91585 A22 1.88718 0.00044 -0.00021 0.00421 0.00400 1.89118 A23 1.94219 -0.00024 -0.00000 -0.00571 -0.00571 1.93648 A24 1.85767 -0.00003 -0.00013 0.00220 0.00208 1.85975 A25 1.89855 -0.00023 0.00008 -0.00085 -0.00081 1.89774 A26 2.00913 0.00050 0.00002 0.00150 0.00151 2.01065 A27 1.85596 0.00037 -0.00006 0.00915 0.00910 1.86505 A28 1.95816 -0.00050 0.00019 -0.00754 -0.00734 1.95083 A29 1.86282 0.00006 -0.00045 0.00002 -0.00043 1.86239 A30 1.87061 -0.00017 0.00017 -0.00142 -0.00129 1.86932 A31 2.16100 0.00048 -0.00001 0.00197 0.00196 2.16296 A32 2.01104 -0.00050 -0.00010 -0.00200 -0.00209 2.00895 A33 2.11084 0.00002 0.00011 0.00011 0.00021 2.11105 A34 2.11546 -0.00012 0.00002 -0.00077 -0.00075 2.11471 A35 2.14336 0.00012 -0.00002 0.00076 0.00074 2.14410 A36 2.02436 0.00000 -0.00001 0.00002 0.00001 2.02437 A37 1.94021 -0.00047 0.00023 -0.00392 -0.00369 1.93652 A38 1.95187 -0.00033 -0.00022 -0.00072 -0.00094 1.95093 A39 1.94390 0.00034 0.00021 0.00176 0.00196 1.94586 A40 1.88221 0.00057 0.00015 0.00442 0.00457 1.88678 A41 1.86286 -0.00035 -0.00045 -0.00484 -0.00529 1.85757 A42 1.87888 0.00027 0.00005 0.00342 0.00347 1.88236 A43 1.93972 0.00008 0.00029 -0.00003 0.00026 1.93998 A44 1.94383 -0.00020 0.00029 -0.00195 -0.00166 1.94216 A45 1.95190 -0.00022 -0.00021 -0.00015 -0.00036 1.95154 A46 1.86213 -0.00033 -0.00050 -0.00455 -0.00505 1.85708 A47 1.88022 0.00029 0.00004 0.00317 0.00321 1.88343 A48 1.88215 0.00040 0.00007 0.00356 0.00363 1.88578 D1 0.33222 -0.00022 -0.00036 -0.01992 -0.02028 0.31194 D2 -2.82296 -0.00002 -0.00022 -0.00618 -0.00640 -2.82936 D3 2.46641 0.00012 -0.00001 -0.01706 -0.01708 2.44932 D4 -0.68877 0.00032 0.00013 -0.00332 -0.00320 -0.69197 D5 -1.79760 -0.00031 -0.00020 -0.02393 -0.02414 -1.82173 D6 1.33041 -0.00011 -0.00006 -0.01019 -0.01025 1.32016 D7 -0.83971 -0.00021 0.00062 0.00980 0.01042 -0.82929 D8 -3.05405 0.00027 0.00028 0.01952 0.01982 -3.03423 D9 1.16074 -0.00006 0.00010 0.01407 0.01418 1.17492 D10 -2.98040 -0.00013 0.00022 0.01095 0.01116 -2.96924 D11 1.08844 0.00035 -0.00012 0.02067 0.02056 1.10900 D12 -0.97995 0.00001 -0.00030 0.01522 0.01492 -0.96504 D13 1.27406 0.00006 0.00123 0.01588 0.01709 1.29115 D14 -0.94028 0.00054 0.00089 0.02560 0.02649 -0.91379 D15 -3.00868 0.00020 0.00071 0.02015 0.02085 -2.98783 D16 -0.00606 0.00036 0.00012 0.01645 0.01656 0.01050 D17 -3.12467 0.00022 -0.00003 0.00645 0.00644 -3.11823 D18 -3.13377 0.00015 -0.00003 0.00242 0.00237 -3.13140 D19 0.03081 0.00002 -0.00017 -0.00758 -0.00776 0.02306 D20 0.22070 0.00014 -0.00004 -0.00100 -0.00103 0.21967 D21 2.36489 0.00005 0.00024 -0.00339 -0.00315 2.36173 D22 -1.91372 -0.00026 -0.00022 -0.00810 -0.00832 -1.92204 D23 -2.94250 0.00026 0.00010 0.00836 0.00847 -2.93403 D24 -0.79831 0.00017 0.00038 0.00596 0.00634 -0.79197 D25 1.20627 -0.00014 -0.00008 0.00125 0.00118 1.20745 D26 2.09612 0.00038 0.00026 0.01719 0.01744 2.11357 D27 -2.11333 -0.00012 0.00001 0.01017 0.01018 -2.10315 D28 -0.00594 0.00010 0.00016 0.01326 0.01342 0.00747 D29 -1.02366 0.00025 0.00012 0.00773 0.00785 -1.01580 D30 1.05007 -0.00024 -0.00013 0.00071 0.00059 1.05066 D31 -3.12573 -0.00002 0.00002 0.00381 0.00383 -3.12190 D32 -0.75697 -0.00027 0.00017 -0.00737 -0.00718 -0.76415 D33 1.33285 -0.00010 0.00001 -0.00319 -0.00317 1.32968 D34 -2.91467 0.00019 -0.00012 0.00113 0.00103 -2.91365 D35 -2.89884 -0.00031 0.00003 -0.00593 -0.00588 -2.90472 D36 -0.80901 -0.00014 -0.00013 -0.00174 -0.00187 -0.81089 D37 1.22665 0.00015 -0.00026 0.00258 0.00232 1.22897 D38 1.36728 0.00002 0.00058 -0.00022 0.00037 1.36765 D39 -2.82609 0.00020 0.00042 0.00396 0.00438 -2.82170 D40 -0.79042 0.00048 0.00029 0.00829 0.00858 -0.78185 D41 1.07555 0.00010 -0.00045 0.00111 0.00065 1.07620 D42 -2.96440 0.00020 -0.00022 -0.00330 -0.00352 -2.96792 D43 -0.92042 -0.00025 -0.00019 -0.00912 -0.00931 -0.92974 D44 -1.03163 0.00012 -0.00034 -0.00146 -0.00180 -1.03344 D45 1.21160 0.00022 -0.00010 -0.00588 -0.00597 1.20562 D46 -3.02761 -0.00022 -0.00007 -0.01170 -0.01177 -3.03937 D47 -3.06586 0.00003 -0.00006 -0.00345 -0.00350 -3.06937 D48 -0.82263 0.00013 0.00018 -0.00787 -0.00768 -0.83030 D49 1.22135 -0.00031 0.00021 -0.01369 -0.01347 1.20788 D50 0.51926 -0.00051 -0.00024 -0.03693 -0.03718 0.48208 D51 -2.64871 -0.00046 -0.00006 -0.03355 -0.03362 -2.68233 D52 -1.66441 -0.00017 -0.00053 -0.03052 -0.03104 -1.69545 D53 1.45080 -0.00013 -0.00034 -0.02715 -0.02747 1.42332 D54 2.57946 0.00014 -0.00019 -0.02551 -0.02571 2.55374 D55 -0.58852 0.00018 -0.00000 -0.02214 -0.02215 -0.61067 D56 3.11459 -0.00001 -0.00013 0.00071 0.00058 3.11517 D57 -0.03091 0.00003 -0.00036 0.00237 0.00202 -0.02889 D58 0.00083 -0.00005 -0.00032 -0.00283 -0.00315 -0.00232 D59 3.13851 -0.00001 -0.00055 -0.00116 -0.00171 3.13680 D60 1.05153 -0.00008 -0.00004 0.02292 0.02288 1.07441 D61 -3.12673 0.00009 0.00017 0.02534 0.02551 -3.10122 D62 -1.02349 0.00045 0.00024 0.03044 0.03068 -0.99281 D63 -2.11562 -0.00004 0.00014 0.02622 0.02636 -2.08926 D64 -0.01069 0.00014 0.00035 0.02865 0.02899 0.01830 D65 2.09255 0.00049 0.00041 0.03375 0.03416 2.12670 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.084502 0.001800 NO RMS Displacement 0.021606 0.001200 NO Predicted change in Energy=-1.091808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003207 -0.007344 0.000003 2 6 0 0.008262 0.024722 1.510212 3 6 0 1.116776 -0.001317 2.261707 4 6 0 2.495676 -0.053710 1.636310 5 6 0 2.488086 0.234938 0.127728 6 6 0 1.332210 -0.508784 -0.577422 7 6 0 1.452715 -0.431973 -2.093322 8 6 0 0.800658 0.457465 -2.849876 9 1 0 0.938826 0.487829 -3.927787 10 1 0 0.107567 1.184589 -2.438514 11 6 0 2.403904 -1.429666 -2.712174 12 1 0 2.077224 -2.459314 -2.513391 13 1 0 2.479490 -1.300175 -3.796123 14 1 0 3.414034 -1.337384 -2.290803 15 1 0 1.422195 -1.570947 -0.298591 16 1 0 2.363193 1.312150 -0.045961 17 1 0 3.455641 -0.041622 -0.307655 18 1 0 3.157670 0.660673 2.146428 19 1 0 2.938101 -1.044822 1.827719 20 6 0 1.069585 0.003125 3.768130 21 1 0 1.564341 -0.886421 4.183101 22 1 0 1.598378 0.873278 4.181061 23 1 0 0.041110 0.022009 4.142897 24 1 0 -0.963012 0.072021 2.002768 25 1 0 -0.824240 -0.642517 -0.356702 26 1 0 -0.225788 1.002098 -0.376621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510593 0.000000 3 C 2.523828 1.339488 0.000000 4 C 2.987318 2.491843 1.515002 0.000000 5 C 2.506304 2.846925 2.547582 1.535967 0.000000 6 C 1.538896 2.528969 2.892160 2.541920 1.544800 7 C 2.584962 3.909024 4.389145 3.891145 2.539651 8 C 2.997342 4.452587 5.141857 4.822889 3.429732 9 H 4.069417 5.536447 6.211342 5.803122 4.348720 10 H 2.716493 4.116745 4.951460 4.882688 3.626887 11 C 3.895265 5.067829 5.332577 4.561907 3.292877 12 H 4.081361 5.161436 5.455802 4.814775 3.795169 13 H 4.716542 6.001626 6.343605 5.573623 4.213461 14 H 4.323695 5.282265 5.271415 4.232425 3.029664 15 H 2.136769 2.795914 3.018633 2.682949 2.139881 16 H 2.709802 3.102393 2.933271 2.170981 1.098250 17 H 3.472673 3.897879 3.474699 2.168105 1.096451 18 H 3.878729 3.275359 2.148667 1.099454 2.169042 19 H 3.614998 3.135075 2.143472 1.102126 2.174918 20 C 3.917880 2.495009 1.507169 2.565467 3.913874 21 H 4.552834 3.224268 2.162285 2.836712 4.307761 22 H 4.563093 3.222104 2.163510 2.853105 4.198639 23 H 4.143236 2.632892 2.167136 3.509075 4.706869 24 H 2.222294 1.090056 2.097128 3.480319 3.930953 25 H 1.097624 2.150264 3.321859 3.916712 3.460651 26 H 1.100163 2.137798 3.125715 3.545841 2.864963 6 7 8 9 10 6 C 0.000000 7 C 1.522621 0.000000 8 C 2.525913 1.337406 0.000000 9 H 3.517518 2.115510 1.087154 0.000000 10 H 2.798379 2.131163 1.085497 1.842390 0.000000 11 C 2.560023 1.511003 2.480045 2.702028 3.490327 12 H 2.847383 2.162540 3.201631 3.461520 4.142848 13 H 3.507505 2.169694 2.608286 2.363883 3.693667 14 H 2.820681 2.169225 3.219282 3.483931 4.161116 15 H 1.101832 2.125853 3.318105 4.200389 3.728336 16 H 2.158976 2.839476 3.321739 4.216267 3.290658 17 H 2.190884 2.711585 3.709570 4.440725 4.153763 18 H 3.481277 4.698535 5.528097 6.469099 5.531664 19 H 2.941246 4.237513 5.357745 6.282673 5.584169 20 C 4.383474 5.890053 6.639033 7.712275 6.390913 21 H 4.781116 6.293844 7.200834 8.250233 7.089221 22 H 4.962268 6.410365 7.088254 8.144753 6.792511 23 H 4.922407 6.410083 7.047370 8.133808 6.683635 24 H 3.501822 4.782018 5.177572 6.241904 4.702013 25 H 2.171838 2.871359 3.172723 4.139895 2.922417 26 H 2.179551 2.796604 2.732619 3.772476 2.096623 11 12 13 14 15 11 C 0.000000 12 H 1.098366 0.000000 13 H 1.094270 1.775056 0.000000 14 H 1.098377 1.759355 1.772215 0.000000 15 H 2.609425 2.474591 3.663867 2.826815 0.000000 16 H 3.824645 4.515964 4.571814 3.628169 3.043279 17 H 2.968928 3.551132 3.834872 2.369305 2.544370 18 H 5.342631 5.711007 6.294344 4.873087 3.737662 19 H 4.587386 4.646196 5.648286 4.156240 2.663827 20 C 6.769612 6.821763 7.804124 6.633557 4.374958 21 H 6.967410 6.897830 8.042183 6.748049 4.535895 22 H 7.312258 7.493407 8.314790 7.075921 5.106129 23 H 7.394739 7.389784 8.409632 7.390336 4.916475 24 H 5.985137 6.003864 6.881924 6.291240 3.699298 25 H 4.072931 4.046054 4.814225 4.710260 2.431425 26 H 4.275928 4.674508 4.930718 4.731339 3.056549 16 17 18 19 20 16 H 0.000000 17 H 1.759154 0.000000 18 H 2.421195 2.569928 0.000000 19 H 3.065373 2.415384 1.748856 0.000000 20 C 4.234886 4.723059 2.724405 2.890457 0.000000 21 H 4.832892 4.945461 3.013343 2.731324 1.099216 22 H 4.318016 4.943181 2.572222 3.318461 1.098772 23 H 4.960148 5.609856 3.755892 3.858852 1.094791 24 H 4.098640 4.987530 4.164993 4.061609 2.693084 25 H 3.751934 4.322136 4.880530 4.369068 4.584503 26 H 2.628363 3.827143 4.234399 4.365683 4.455884 21 22 23 24 25 21 H 0.000000 22 H 1.760029 0.000000 23 H 1.774005 1.775161 0.000000 24 H 3.472748 3.456543 2.364512 0.000000 25 H 5.135622 5.362649 4.629991 2.469194 0.000000 26 H 5.249965 4.910870 4.632263 2.658954 1.750229 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.025666 1.354966 -0.189446 2 6 0 -1.524622 1.183335 -0.264050 3 6 0 -2.168642 0.029908 -0.042527 4 6 0 -1.421432 -1.235462 0.325913 5 6 0 0.044441 -0.983604 0.709294 6 6 0 0.714690 0.008111 -0.267268 7 6 0 2.220179 0.082445 -0.051973 8 6 0 2.824007 1.025420 0.679358 9 1 0 3.901570 1.021614 0.823395 10 1 0 2.282759 1.834413 1.159864 11 6 0 3.016781 -1.021674 -0.707316 12 1 0 2.892961 -1.000904 -1.798483 13 1 0 4.084950 -0.938819 -0.484661 14 1 0 2.679498 -2.012812 -0.375174 15 1 0 0.551676 -0.387968 -1.282444 16 1 0 0.098661 -0.561889 1.721899 17 1 0 0.589116 -1.934784 0.737401 18 1 0 -1.939231 -1.739671 1.154439 19 1 0 -1.473622 -1.940921 -0.519241 20 6 0 -3.666302 -0.092321 -0.159275 21 1 0 -3.945507 -0.846319 -0.908813 22 1 0 -4.115032 -0.417122 0.789643 23 1 0 -4.130737 0.856443 -0.446878 24 1 0 -2.103550 2.071542 -0.517334 25 1 0 0.318134 2.015213 -0.996077 26 1 0 0.227754 1.875250 0.746204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0354451 0.7306491 0.6449498 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.6012994867 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.58D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001964 -0.000168 -0.000361 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676014231 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0102 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 0.000783817 0.000111397 0.000896622 2 6 0.000174890 -0.000053344 -0.000816271 3 6 0.000304006 -0.000173726 0.000468250 4 6 -0.000435777 -0.000015186 -0.000533280 5 6 0.000432940 0.000174997 0.000543026 6 6 -0.000908401 0.000019242 -0.000319424 7 6 0.000174612 0.000538864 0.000267957 8 6 -0.000240685 -0.000365158 -0.000120566 9 1 0.000117025 0.000030805 -0.000130892 10 1 -0.000107041 -0.000019086 -0.000102038 11 6 0.000214302 0.000207309 -0.000204746 12 1 -0.000191987 -0.000243004 0.000020197 13 1 0.000045682 0.000062597 -0.000048660 14 1 0.000007666 -0.000151131 0.000065642 15 1 -0.000031615 -0.000069472 -0.000028776 16 1 -0.000131700 -0.000006609 -0.000005548 17 1 0.000080006 -0.000075842 -0.000042056 18 1 0.000155313 0.000171936 0.000274578 19 1 0.000087260 -0.000122093 0.000064185 20 6 -0.000261239 0.000006973 -0.000220171 21 1 0.000164229 -0.000108833 0.000096687 22 1 0.000139956 0.000183165 0.000109735 23 1 -0.000073237 -0.000044110 0.000005588 24 1 -0.000157904 0.000155712 0.000030678 25 1 -0.000265304 -0.000273773 -0.000117606 26 1 -0.000076813 0.000058370 -0.000153112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908401 RMS 0.000276789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660020 RMS 0.000145839 Search for a local minimum. Step number 3 out of a maximum of 149 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 1 2 3 DE= -1.31D-04 DEPred=-1.09D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9274D-01 Trust test= 1.20D+00 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00394 0.00497 0.00563 0.00609 0.00643 Eigenvalues --- 0.01077 0.01187 0.01242 0.01661 0.02835 Eigenvalues --- 0.02845 0.02929 0.02996 0.03965 0.04089 Eigenvalues --- 0.04950 0.05062 0.05490 0.05715 0.06157 Eigenvalues --- 0.06948 0.07001 0.07143 0.07157 0.08045 Eigenvalues --- 0.08164 0.09447 0.09547 0.09820 0.12011 Eigenvalues --- 0.14844 0.15711 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16093 Eigenvalues --- 0.18483 0.19619 0.23111 0.24581 0.25006 Eigenvalues --- 0.25217 0.27317 0.28112 0.28325 0.30392 Eigenvalues --- 0.31008 0.31073 0.31307 0.31555 0.31862 Eigenvalues --- 0.31971 0.32013 0.32030 0.32084 0.32155 Eigenvalues --- 0.32217 0.32217 0.32231 0.32234 0.32260 Eigenvalues --- 0.32758 0.33303 0.33462 0.33690 0.33980 Eigenvalues --- 0.54709 0.56578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.68237757D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69352 -0.69352 Iteration 1 RMS(Cart)= 0.01568796 RMS(Int)= 0.00009504 Iteration 2 RMS(Cart)= 0.00015375 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85461 -0.00045 -0.00469 0.00175 -0.00294 2.85167 R2 2.90809 -0.00040 0.00234 -0.00346 -0.00112 2.90697 R3 2.07421 0.00039 -0.00048 0.00172 0.00124 2.07544 R4 2.07901 0.00012 -0.00045 0.00065 0.00020 2.07921 R5 2.53126 0.00022 -0.00107 0.00127 0.00020 2.53146 R6 2.05991 0.00016 0.00024 0.00029 0.00053 2.06043 R7 2.86294 -0.00016 0.00097 -0.00139 -0.00042 2.86252 R8 2.84814 -0.00001 -0.00193 0.00135 -0.00058 2.84756 R9 2.90256 -0.00006 -0.00226 0.00118 -0.00107 2.90149 R10 2.07767 0.00033 -0.00058 0.00157 0.00098 2.07865 R11 2.08272 0.00016 -0.00024 0.00064 0.00040 2.08312 R12 2.91925 0.00054 0.00239 0.00088 0.00327 2.92252 R13 2.07539 0.00001 0.00039 -0.00046 -0.00007 2.07532 R14 2.07199 0.00011 -0.00129 0.00113 -0.00016 2.07183 R15 2.87734 0.00026 -0.00050 0.00149 0.00100 2.87833 R16 2.08216 0.00006 -0.00042 0.00035 -0.00007 2.08209 R17 2.52733 0.00008 0.00029 -0.00010 0.00019 2.52752 R18 2.85538 0.00020 -0.00018 0.00093 0.00075 2.85613 R19 2.05442 0.00015 0.00026 0.00020 0.00045 2.05488 R20 2.05129 0.00002 -0.00010 -0.00004 -0.00013 2.05116 R21 2.07561 0.00029 -0.00057 0.00138 0.00081 2.07642 R22 2.06787 0.00006 -0.00041 0.00030 -0.00011 2.06776 R23 2.07563 0.00002 0.00003 -0.00013 -0.00009 2.07554 R24 2.07722 0.00020 -0.00014 0.00072 0.00058 2.07780 R25 2.07638 0.00025 -0.00026 0.00102 0.00076 2.07714 R26 2.06886 0.00007 -0.00030 0.00026 -0.00004 2.06882 A1 1.95568 0.00017 0.00267 -0.00056 0.00207 1.95775 A2 1.92076 -0.00004 -0.00288 0.00134 -0.00153 1.91922 A3 1.90107 -0.00000 0.00259 -0.00027 0.00232 1.90340 A4 1.91623 -0.00009 0.00189 -0.00218 -0.00027 1.91596 A5 1.92420 -0.00006 -0.00068 -0.00014 -0.00083 1.92336 A6 1.84250 0.00001 -0.00398 0.00199 -0.00199 1.84051 A7 2.17336 0.00022 0.00069 0.00113 0.00178 2.17514 A8 2.03298 -0.00015 -0.00105 -0.00038 -0.00143 2.03155 A9 2.07684 -0.00007 0.00040 -0.00075 -0.00035 2.07649 A10 2.12034 -0.00025 -0.00057 -0.00102 -0.00162 2.11872 A11 2.13505 0.00009 -0.00086 0.00119 0.00032 2.13537 A12 2.02773 0.00017 0.00153 -0.00018 0.00135 2.02908 A13 1.97626 0.00004 0.00019 -0.00026 -0.00008 1.97619 A14 1.91136 -0.00011 -0.00013 -0.00122 -0.00135 1.91002 A15 1.90157 -0.00001 0.00262 -0.00143 0.00117 1.90274 A16 1.91407 0.00008 -0.00117 0.00196 0.00079 1.91486 A17 1.91937 0.00001 0.00235 -0.00110 0.00125 1.92062 A18 1.83592 -0.00003 -0.00416 0.00222 -0.00194 1.83398 A19 1.94073 0.00006 -0.00202 0.00182 -0.00021 1.94052 A20 1.91795 0.00003 0.00092 -0.00074 0.00019 1.91813 A21 1.91585 -0.00004 0.00106 -0.00054 0.00050 1.91635 A22 1.89118 -0.00009 0.00278 -0.00333 -0.00056 1.89063 A23 1.93648 -0.00001 -0.00396 0.00271 -0.00124 1.93523 A24 1.85975 0.00005 0.00144 -0.00007 0.00137 1.86113 A25 1.89774 -0.00022 -0.00056 -0.00030 -0.00089 1.89685 A26 2.01065 0.00027 0.00105 0.00249 0.00353 2.01418 A27 1.86505 0.00001 0.00631 -0.00512 0.00120 1.86625 A28 1.95083 0.00005 -0.00509 0.00445 -0.00063 1.95019 A29 1.86239 0.00000 -0.00030 -0.00135 -0.00165 1.86074 A30 1.86932 -0.00012 -0.00089 -0.00095 -0.00187 1.86746 A31 2.16296 0.00066 0.00136 0.00250 0.00383 2.16679 A32 2.00895 -0.00020 -0.00145 0.00002 -0.00145 2.00750 A33 2.11105 -0.00046 0.00015 -0.00233 -0.00220 2.10885 A34 2.11471 -0.00013 -0.00052 -0.00067 -0.00120 2.11352 A35 2.14410 0.00017 0.00052 0.00101 0.00153 2.14563 A36 2.02437 -0.00004 0.00001 -0.00034 -0.00034 2.02403 A37 1.93652 -0.00015 -0.00256 0.00045 -0.00212 1.93440 A38 1.95093 -0.00001 -0.00065 0.00036 -0.00029 1.95064 A39 1.94586 0.00015 0.00136 0.00048 0.00184 1.94770 A40 1.88678 0.00004 0.00317 -0.00225 0.00092 1.88770 A41 1.85757 -0.00002 -0.00367 0.00211 -0.00156 1.85601 A42 1.88236 -0.00000 0.00241 -0.00120 0.00121 1.88357 A43 1.93998 0.00002 0.00018 0.00006 0.00024 1.94021 A44 1.94216 0.00001 -0.00115 0.00100 -0.00016 1.94201 A45 1.95154 -0.00002 -0.00025 0.00012 -0.00013 1.95141 A46 1.85708 -0.00006 -0.00350 0.00151 -0.00200 1.85508 A47 1.88343 0.00001 0.00222 -0.00134 0.00089 1.88431 A48 1.88578 0.00003 0.00252 -0.00138 0.00113 1.88691 D1 0.31194 0.00004 -0.01406 0.00495 -0.00912 0.30282 D2 -2.82936 -0.00000 -0.00444 -0.00383 -0.00827 -2.83763 D3 2.44932 0.00002 -0.01185 0.00272 -0.00913 2.44019 D4 -0.69197 -0.00003 -0.00222 -0.00606 -0.00829 -0.70026 D5 -1.82173 0.00001 -0.01674 0.00569 -0.01105 -1.83279 D6 1.32016 -0.00004 -0.00711 -0.00309 -0.01021 1.30995 D7 -0.82929 0.00008 0.00723 -0.00099 0.00624 -0.82305 D8 -3.03423 -0.00001 0.01374 -0.00863 0.00512 -3.02911 D9 1.17492 -0.00002 0.00983 -0.00534 0.00449 1.17940 D10 -2.96924 0.00007 0.00774 -0.00077 0.00697 -2.96227 D11 1.10900 -0.00001 0.01426 -0.00841 0.00586 1.11486 D12 -0.96504 -0.00003 0.01035 -0.00512 0.00522 -0.95982 D13 1.29115 0.00015 0.01186 -0.00182 0.01003 1.30118 D14 -0.91379 0.00006 0.01837 -0.00946 0.00891 -0.90488 D15 -2.98783 0.00005 0.01446 -0.00617 0.00828 -2.97955 D16 0.01050 0.00008 0.01149 -0.00473 0.00675 0.01725 D17 -3.11823 0.00003 0.00446 -0.00387 0.00061 -3.11763 D18 -3.13140 0.00013 0.00165 0.00425 0.00588 -3.12552 D19 0.02306 0.00007 -0.00538 0.00512 -0.00026 0.02280 D20 0.21967 -0.00002 -0.00071 0.00114 0.00044 0.22010 D21 2.36173 0.00004 -0.00219 0.00259 0.00041 2.36214 D22 -1.92204 -0.00005 -0.00577 0.00378 -0.00198 -1.92402 D23 -2.93403 0.00003 0.00587 0.00034 0.00622 -2.92782 D24 -0.79197 0.00009 0.00440 0.00178 0.00619 -0.78578 D25 1.20745 -0.00000 0.00082 0.00298 0.00380 1.21124 D26 2.11357 0.00008 0.01210 0.00085 0.01294 2.12651 D27 -2.10315 0.00003 0.00706 0.00343 0.01049 -2.09266 D28 0.00747 0.00006 0.00930 0.00243 0.01174 0.01921 D29 -1.01580 0.00004 0.00545 0.00167 0.00712 -1.00869 D30 1.05066 -0.00001 0.00041 0.00426 0.00467 1.05532 D31 -3.12190 0.00002 0.00265 0.00326 0.00591 -3.11598 D32 -0.76415 -0.00001 -0.00498 0.00146 -0.00351 -0.76766 D33 1.32968 -0.00006 -0.00220 -0.00202 -0.00421 1.32547 D34 -2.91365 -0.00000 0.00071 -0.00286 -0.00213 -2.91578 D35 -2.90472 0.00004 -0.00408 0.00178 -0.00230 -2.90701 D36 -0.81089 -0.00002 -0.00130 -0.00170 -0.00300 -0.81388 D37 1.22897 0.00004 0.00161 -0.00254 -0.00092 1.22805 D38 1.36765 0.00002 0.00026 -0.00139 -0.00112 1.36653 D39 -2.82170 -0.00003 0.00304 -0.00486 -0.00182 -2.82353 D40 -0.78185 0.00003 0.00595 -0.00570 0.00025 -0.78159 D41 1.07620 -0.00007 0.00045 -0.00092 -0.00048 1.07572 D42 -2.96792 0.00015 -0.00244 0.00543 0.00298 -2.96494 D43 -0.92974 0.00003 -0.00646 0.00587 -0.00059 -0.93033 D44 -1.03344 -0.00009 -0.00125 0.00103 -0.00022 -1.03366 D45 1.20562 0.00013 -0.00414 0.00738 0.00324 1.20886 D46 -3.03937 0.00001 -0.00816 0.00782 -0.00033 -3.03971 D47 -3.06937 -0.00009 -0.00243 0.00157 -0.00086 -3.07022 D48 -0.83030 0.00013 -0.00532 0.00792 0.00261 -0.82770 D49 1.20788 0.00001 -0.00934 0.00837 -0.00096 1.20692 D50 0.48208 -0.00017 -0.02579 -0.00579 -0.03160 0.45049 D51 -2.68233 -0.00007 -0.02332 0.00383 -0.01948 -2.70181 D52 -1.69545 -0.00013 -0.02152 -0.01118 -0.03271 -1.72815 D53 1.42332 -0.00003 -0.01905 -0.00156 -0.02059 1.40273 D54 2.55374 -0.00008 -0.01783 -0.01140 -0.02925 2.52449 D55 -0.61067 0.00001 -0.01536 -0.00178 -0.01714 -0.62781 D56 3.11517 -0.00003 0.00040 0.00198 0.00239 3.11756 D57 -0.02889 -0.00004 0.00140 0.00076 0.00217 -0.02672 D58 -0.00232 -0.00014 -0.00219 -0.00822 -0.01041 -0.01274 D59 3.13680 -0.00014 -0.00119 -0.00944 -0.01063 3.12617 D60 1.07441 0.00005 0.01587 0.00336 0.01924 1.09366 D61 -3.10122 -0.00001 0.01769 0.00105 0.01875 -3.08246 D62 -0.99281 0.00008 0.02128 0.00010 0.02139 -0.97141 D63 -2.08926 0.00016 0.01828 0.01274 0.03101 -2.05825 D64 0.01830 0.00010 0.02010 0.01043 0.03052 0.04881 D65 2.12670 0.00019 0.02369 0.00948 0.03316 2.15986 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.070894 0.001800 NO RMS Displacement 0.015686 0.001200 NO Predicted change in Energy=-2.869741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002975 0.000936 0.002439 2 6 0 0.010777 0.036108 1.511003 3 6 0 1.118522 -0.003114 2.263247 4 6 0 2.496099 -0.066710 1.636513 5 6 0 2.489942 0.227588 0.129594 6 6 0 1.327753 -0.507003 -0.578537 7 6 0 1.451190 -0.428420 -2.094640 8 6 0 0.781849 0.442064 -2.858290 9 1 0 0.924646 0.469398 -3.935920 10 1 0 0.070052 1.155362 -2.454928 11 6 0 2.417343 -1.414845 -2.709329 12 1 0 2.090544 -2.447809 -2.526183 13 1 0 2.509178 -1.272861 -3.790395 14 1 0 3.420163 -1.325552 -2.270353 15 1 0 1.412938 -1.570416 -0.303140 16 1 0 2.371176 1.306078 -0.040184 17 1 0 3.454844 -0.054611 -0.307837 18 1 0 3.164734 0.639949 2.149837 19 1 0 2.931074 -1.061844 1.825336 20 6 0 1.071041 0.004600 3.769341 21 1 0 1.565657 -0.884289 4.186694 22 1 0 1.602253 0.874603 4.180552 23 1 0 0.042485 0.025682 4.143711 24 1 0 -0.960159 0.096759 2.003377 25 1 0 -0.828202 -0.632105 -0.350370 26 1 0 -0.223531 1.009351 -0.378414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509036 0.000000 3 C 2.523693 1.339593 0.000000 4 C 2.986661 2.490612 1.514780 0.000000 5 C 2.506427 2.844506 2.546860 1.535401 0.000000 6 C 1.538301 2.528947 2.893687 2.542703 1.546531 7 C 2.587795 3.910401 4.391212 3.891552 2.540979 8 C 2.999052 4.455342 5.151861 4.837433 3.448338 9 H 4.073157 5.540024 6.220171 5.814541 4.363144 10 H 2.716005 4.121268 4.970164 4.911115 3.660107 11 C 3.900777 5.070308 5.329769 4.550826 3.280601 12 H 4.095497 5.176305 5.464430 4.812706 3.790833 13 H 4.724306 6.005017 6.339777 5.559344 4.197384 14 H 4.317757 5.270359 5.253563 4.207396 3.006210 15 H 2.137133 2.799659 3.021500 2.682652 2.140097 16 H 2.709577 3.096852 2.930687 2.170592 1.098213 17 H 3.472156 3.895896 3.474411 2.167911 1.096366 18 H 3.879953 3.274168 2.147877 1.099974 2.169509 19 H 3.614014 3.135672 2.144300 1.102338 2.175494 20 C 3.917023 2.495044 1.506861 2.566092 3.912897 21 H 4.555460 3.228638 2.162417 2.835062 4.307044 22 H 4.560338 3.219063 2.163433 2.856076 4.197247 23 H 4.141596 2.632920 2.166755 3.509245 4.705736 24 H 2.220166 1.090334 2.097241 3.479515 3.928279 25 H 1.098278 2.148279 3.319090 3.913866 3.461144 26 H 1.100270 2.138223 3.131224 3.551651 2.869174 6 7 8 9 10 6 C 0.000000 7 C 1.523148 0.000000 8 C 2.529033 1.337505 0.000000 9 H 3.519640 2.115097 1.087393 0.000000 10 H 2.804658 2.132068 1.085427 1.842340 0.000000 11 C 2.559621 1.511399 2.478939 2.698711 3.490052 12 H 2.853402 2.161696 3.189724 3.443366 4.131623 13 H 3.506899 2.169794 2.606425 2.359531 3.691758 14 H 2.812551 2.170847 3.229681 3.496222 4.172799 15 H 1.101793 2.124874 3.313177 4.194801 3.723359 16 H 2.160051 2.841769 3.348761 4.239014 3.338993 17 H 2.191451 2.710541 3.727787 4.454152 4.186986 18 H 3.483393 4.700344 5.549652 6.487181 5.571945 19 H 2.942294 4.237629 5.368171 6.289874 5.605542 20 C 4.385394 5.892223 6.648345 7.720655 6.408412 21 H 4.786060 6.298895 7.211474 8.259553 7.106909 22 H 4.963176 6.410829 7.099680 8.154782 6.815868 23 H 4.922936 6.411528 7.053230 8.139750 6.694697 24 H 3.502192 4.783739 5.175870 6.242323 4.696643 25 H 2.171601 2.877428 3.167927 4.140284 2.903629 26 H 2.178499 2.795945 2.735396 3.776997 2.102242 11 12 13 14 15 11 C 0.000000 12 H 1.098797 0.000000 13 H 1.094211 1.775948 0.000000 14 H 1.098327 1.758635 1.772907 0.000000 15 H 2.612045 2.484126 3.667592 2.821141 0.000000 16 H 3.811809 4.511165 4.553466 3.605483 3.043285 17 H 2.948527 3.536915 3.808757 2.338368 2.543043 18 H 5.328440 5.705549 6.274947 4.844225 3.737861 19 H 4.577305 4.643609 5.635509 4.133209 2.663417 20 C 6.767608 6.832811 7.800625 6.615556 4.379803 21 H 6.968644 6.912511 8.042087 6.732559 4.544524 22 H 7.305917 7.500476 8.304825 7.054053 5.110524 23 H 7.394541 7.402715 8.409568 7.373924 4.919366 24 H 5.991833 6.024825 6.890570 6.282910 3.705548 25 H 4.087900 4.068171 4.835540 4.713364 2.430096 26 H 4.275992 4.681859 4.931309 4.723104 3.055961 16 17 18 19 20 16 H 0.000000 17 H 1.759957 0.000000 18 H 2.422737 2.570358 0.000000 19 H 3.066057 2.416460 1.748141 0.000000 20 C 4.230447 4.723283 2.722133 2.894163 0.000000 21 H 4.828361 4.945523 3.004852 2.733478 1.099524 22 H 4.311848 4.943802 2.572978 3.326055 1.099175 23 H 4.956531 5.609539 3.755169 3.860249 1.094772 24 H 4.091013 4.985667 4.163082 4.063958 2.693120 25 H 3.753503 4.322012 4.879825 4.364691 4.580888 26 H 2.633429 3.829809 4.243684 4.370114 4.459743 21 22 23 24 25 21 H 0.000000 22 H 1.759284 0.000000 23 H 1.774810 1.776203 0.000000 24 H 3.479810 3.451244 2.364609 0.000000 25 H 5.136059 5.357848 4.624667 2.467545 0.000000 26 H 5.256165 4.912821 4.635513 2.654877 1.749511 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.027454 1.355945 -0.185221 2 6 0 -1.525086 1.184527 -0.255270 3 6 0 -2.169771 0.029508 -0.043562 4 6 0 -1.421483 -1.237264 0.316871 5 6 0 0.042677 -0.986044 0.704917 6 6 0 0.715211 0.011283 -0.267089 7 6 0 2.221119 0.082256 -0.049867 8 6 0 2.833525 1.038767 0.656509 9 1 0 3.911549 1.028921 0.798608 10 1 0 2.300915 1.864691 1.117299 11 6 0 3.012452 -1.036173 -0.688017 12 1 0 2.904177 -1.017063 -1.781299 13 1 0 4.078103 -0.966458 -0.449635 14 1 0 2.656416 -2.021855 -0.359397 15 1 0 0.554613 -0.382548 -1.283482 16 1 0 0.094149 -0.567786 1.719058 17 1 0 0.588711 -1.936449 0.729301 18 1 0 -1.941424 -1.747588 1.140990 19 1 0 -1.472337 -1.938448 -0.532189 20 6 0 -3.667613 -0.090255 -0.156519 21 1 0 -3.950253 -0.845812 -0.903648 22 1 0 -4.114499 -0.414342 0.793979 23 1 0 -4.130955 0.858971 -0.444287 24 1 0 -2.104252 2.075933 -0.497736 25 1 0 0.312386 2.017933 -0.992992 26 1 0 0.231237 1.876590 0.748911 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0364375 0.7312337 0.6434327 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5309092939 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.57D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001329 -0.000172 0.000356 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676047673 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0102 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 0.000245341 -0.000055373 -0.000435297 2 6 -0.000046480 -0.000080247 0.000105482 3 6 0.000137828 0.000151323 0.000029036 4 6 0.000014775 -0.000047906 0.000101738 5 6 -0.000086893 -0.000181261 -0.000024680 6 6 0.000015977 0.000336767 -0.000181293 7 6 -0.000288611 0.000057334 0.000326038 8 6 -0.000065094 -0.000215344 0.000033322 9 1 0.000013251 0.000001331 0.000023414 10 1 -0.000031441 0.000056265 0.000043722 11 6 0.000333964 0.000126387 0.000204871 12 1 -0.000151669 -0.000063188 -0.000142270 13 1 0.000032139 -0.000062865 -0.000043319 14 1 -0.000012554 -0.000016441 -0.000109113 15 1 -0.000092726 -0.000159235 0.000034837 16 1 -0.000054377 0.000009408 -0.000002460 17 1 0.000115932 0.000067773 0.000054918 18 1 -0.000004924 0.000091659 0.000021584 19 1 -0.000048431 -0.000097357 -0.000092255 20 6 0.000168878 -0.000032677 -0.000001407 21 1 -0.000068302 -0.000061669 -0.000015693 22 1 -0.000084770 0.000097083 0.000010786 23 1 -0.000015400 -0.000006174 0.000072893 24 1 -0.000012097 0.000023084 0.000003431 25 1 -0.000013128 -0.000128340 -0.000059423 26 1 -0.000001187 0.000189665 0.000041138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435297 RMS 0.000124580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354850 RMS 0.000076901 Search for a local minimum. Step number 4 out of a maximum of 149 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 1 2 3 4 DE= -3.34D-05 DEPred=-2.87D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0468D-01 Trust test= 1.17D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00259 0.00496 0.00570 0.00615 0.00642 Eigenvalues --- 0.01117 0.01195 0.01241 0.01659 0.02835 Eigenvalues --- 0.02856 0.02928 0.03021 0.03974 0.04083 Eigenvalues --- 0.04963 0.05170 0.05503 0.05709 0.06198 Eigenvalues --- 0.06921 0.06998 0.07157 0.07378 0.08041 Eigenvalues --- 0.08431 0.09496 0.09572 0.10164 0.12012 Eigenvalues --- 0.14934 0.15721 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16098 0.16153 Eigenvalues --- 0.18509 0.19902 0.23148 0.24963 0.25128 Eigenvalues --- 0.25577 0.27220 0.28123 0.28368 0.30943 Eigenvalues --- 0.30988 0.31161 0.31464 0.31720 0.31904 Eigenvalues --- 0.31972 0.32008 0.32033 0.32076 0.32133 Eigenvalues --- 0.32217 0.32217 0.32232 0.32247 0.32257 Eigenvalues --- 0.32561 0.33115 0.33392 0.33739 0.34434 Eigenvalues --- 0.54670 0.56689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.28173333D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40336 -0.31950 -0.08386 Iteration 1 RMS(Cart)= 0.00958432 RMS(Int)= 0.00002858 Iteration 2 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85167 0.00021 -0.00175 0.00153 -0.00022 2.85144 R2 2.90697 -0.00031 -0.00017 -0.00086 -0.00103 2.90594 R3 2.07544 0.00010 0.00044 0.00004 0.00048 2.07592 R4 2.07921 0.00016 0.00003 0.00047 0.00050 2.07970 R5 2.53146 0.00012 -0.00005 0.00021 0.00016 2.53162 R6 2.06043 0.00001 0.00024 -0.00009 0.00015 2.06058 R7 2.86252 -0.00006 -0.00005 -0.00011 -0.00016 2.86236 R8 2.84756 0.00007 -0.00047 0.00040 -0.00007 2.84748 R9 2.90149 0.00001 -0.00071 0.00032 -0.00038 2.90111 R10 2.07865 0.00007 0.00033 -0.00002 0.00031 2.07896 R11 2.08312 0.00005 0.00013 0.00008 0.00021 2.08333 R12 2.92252 0.00001 0.00161 -0.00091 0.00070 2.92322 R13 2.07532 0.00002 0.00002 0.00005 0.00007 2.07539 R14 2.07183 0.00006 -0.00022 0.00026 0.00004 2.07187 R15 2.87833 -0.00035 0.00034 -0.00143 -0.00108 2.87725 R16 2.08209 0.00016 -0.00008 0.00052 0.00044 2.08253 R17 2.52752 -0.00012 0.00011 -0.00027 -0.00016 2.52736 R18 2.85613 0.00018 0.00028 0.00041 0.00069 2.85682 R19 2.05488 -0.00002 0.00021 -0.00018 0.00003 2.05490 R20 2.05116 0.00007 -0.00007 0.00026 0.00019 2.05135 R21 2.07642 0.00008 0.00026 0.00007 0.00033 2.07676 R22 2.06776 0.00004 -0.00009 0.00015 0.00005 2.06781 R23 2.07554 -0.00006 -0.00003 -0.00016 -0.00020 2.07534 R24 2.07780 0.00001 0.00022 -0.00010 0.00012 2.07792 R25 2.07714 0.00004 0.00028 -0.00005 0.00022 2.07736 R26 2.06882 0.00004 -0.00005 0.00013 0.00008 2.06890 A1 1.95775 -0.00001 0.00116 -0.00069 0.00046 1.95821 A2 1.91922 0.00003 -0.00097 0.00081 -0.00015 1.91907 A3 1.90340 -0.00005 0.00125 -0.00132 -0.00006 1.90333 A4 1.91596 -0.00007 0.00012 -0.00059 -0.00047 1.91549 A5 1.92336 0.00005 -0.00042 0.00057 0.00015 1.92351 A6 1.84051 0.00005 -0.00128 0.00134 0.00005 1.84057 A7 2.17514 0.00001 0.00080 -0.00040 0.00039 2.17553 A8 2.03155 -0.00001 -0.00070 0.00033 -0.00037 2.03118 A9 2.07649 -0.00000 -0.00009 0.00007 -0.00002 2.07647 A10 2.11872 -0.00006 -0.00072 0.00010 -0.00063 2.11809 A11 2.13537 0.00005 0.00002 0.00016 0.00018 2.13555 A12 2.02908 0.00002 0.00073 -0.00027 0.00045 2.02953 A13 1.97619 -0.00001 -0.00001 -0.00034 -0.00036 1.97583 A14 1.91002 -0.00003 -0.00056 0.00019 -0.00036 1.90965 A15 1.90274 0.00004 0.00079 -0.00027 0.00052 1.90326 A16 1.91486 0.00001 0.00018 -0.00008 0.00010 1.91495 A17 1.92062 -0.00006 0.00079 -0.00094 -0.00015 1.92047 A18 1.83398 0.00006 -0.00128 0.00159 0.00030 1.83428 A19 1.94052 0.00006 -0.00033 -0.00004 -0.00037 1.94016 A20 1.91813 -0.00002 0.00019 -0.00038 -0.00020 1.91794 A21 1.91635 -0.00007 0.00033 -0.00036 -0.00003 1.91632 A22 1.89063 -0.00005 0.00011 -0.00059 -0.00048 1.89015 A23 1.93523 0.00007 -0.00098 0.00179 0.00081 1.93605 A24 1.86113 0.00001 0.00073 -0.00046 0.00027 1.86140 A25 1.89685 0.00002 -0.00043 -0.00002 -0.00046 1.89640 A26 2.01418 -0.00020 0.00155 -0.00245 -0.00090 2.01328 A27 1.86625 0.00003 0.00125 -0.00054 0.00070 1.86695 A28 1.95019 0.00017 -0.00087 0.00156 0.00069 1.95088 A29 1.86074 -0.00001 -0.00070 0.00099 0.00028 1.86102 A30 1.86746 0.00001 -0.00086 0.00066 -0.00021 1.86724 A31 2.16679 -0.00017 0.00171 -0.00164 0.00006 2.16685 A32 2.00750 0.00018 -0.00076 0.00111 0.00034 2.00784 A33 2.10885 -0.00001 -0.00087 0.00051 -0.00037 2.10847 A34 2.11352 -0.00000 -0.00055 0.00028 -0.00026 2.11326 A35 2.14563 -0.00001 0.00068 -0.00047 0.00021 2.14584 A36 2.02403 0.00002 -0.00013 0.00019 0.00005 2.02409 A37 1.93440 -0.00008 -0.00116 0.00001 -0.00116 1.93324 A38 1.95064 0.00005 -0.00020 0.00005 -0.00015 1.95049 A39 1.94770 0.00014 0.00091 0.00083 0.00173 1.94944 A40 1.88770 -0.00010 0.00075 -0.00163 -0.00087 1.88682 A41 1.85601 0.00007 -0.00107 0.00151 0.00044 1.85645 A42 1.88357 -0.00009 0.00078 -0.00079 -0.00001 1.88356 A43 1.94021 -0.00003 0.00012 -0.00012 -0.00000 1.94021 A44 1.94201 0.00000 -0.00020 0.00020 -0.00000 1.94200 A45 1.95141 0.00006 -0.00008 0.00022 0.00013 1.95154 A46 1.85508 0.00008 -0.00123 0.00152 0.00029 1.85537 A47 1.88431 -0.00005 0.00063 -0.00082 -0.00019 1.88412 A48 1.88691 -0.00007 0.00076 -0.00099 -0.00023 1.88669 D1 0.30282 0.00003 -0.00538 0.00363 -0.00175 0.30107 D2 -2.83763 0.00002 -0.00387 0.00158 -0.00230 -2.83992 D3 2.44019 -0.00004 -0.00512 0.00297 -0.00215 2.43804 D4 -0.70026 -0.00005 -0.00361 0.00092 -0.00269 -0.70295 D5 -1.83279 0.00001 -0.00648 0.00428 -0.00221 -1.83499 D6 1.30995 -0.00001 -0.00498 0.00223 -0.00275 1.30720 D7 -0.82305 0.00001 0.00339 -0.00211 0.00128 -0.82177 D8 -3.02911 -0.00007 0.00373 -0.00230 0.00143 -3.02768 D9 1.17940 0.00002 0.00300 -0.00125 0.00175 1.18115 D10 -2.96227 0.00002 0.00375 -0.00225 0.00150 -2.96077 D11 1.11486 -0.00006 0.00409 -0.00244 0.00165 1.11650 D12 -0.95982 0.00003 0.00336 -0.00139 0.00197 -0.95785 D13 1.30118 -0.00002 0.00548 -0.00385 0.00162 1.30280 D14 -0.90488 -0.00010 0.00582 -0.00405 0.00177 -0.90311 D15 -2.97955 -0.00001 0.00509 -0.00299 0.00209 -2.97746 D16 0.01725 -0.00002 0.00411 -0.00394 0.00016 0.01741 D17 -3.11763 -0.00000 0.00078 -0.00051 0.00028 -3.11734 D18 -3.12552 -0.00001 0.00257 -0.00184 0.00072 -3.12480 D19 0.02280 0.00001 -0.00076 0.00159 0.00084 0.02363 D20 0.22010 0.00001 0.00009 0.00223 0.00232 0.22243 D21 2.36214 -0.00001 -0.00010 0.00203 0.00193 2.36407 D22 -1.92402 0.00006 -0.00150 0.00387 0.00238 -1.92164 D23 -2.92782 -0.00001 0.00322 -0.00100 0.00221 -2.92561 D24 -0.78578 -0.00003 0.00303 -0.00121 0.00182 -0.78396 D25 1.21124 0.00004 0.00163 0.00064 0.00227 1.21351 D26 2.12651 -0.00004 0.00668 -0.00279 0.00390 2.13041 D27 -2.09266 0.00005 0.00508 -0.00083 0.00426 -2.08840 D28 0.01921 0.00000 0.00586 -0.00180 0.00406 0.02327 D29 -1.00869 -0.00002 0.00353 0.00048 0.00401 -1.00467 D30 1.05532 0.00007 0.00193 0.00244 0.00437 1.05970 D31 -3.11598 0.00002 0.00271 0.00147 0.00417 -3.11181 D32 -0.76766 0.00000 -0.00202 -0.00084 -0.00285 -0.77051 D33 1.32547 -0.00004 -0.00196 -0.00185 -0.00381 1.32166 D34 -2.91578 -0.00008 -0.00078 -0.00284 -0.00361 -2.91940 D35 -2.90701 0.00005 -0.00142 -0.00079 -0.00220 -2.90922 D36 -0.81388 0.00001 -0.00137 -0.00179 -0.00316 -0.81705 D37 1.22805 -0.00003 -0.00018 -0.00279 -0.00297 1.22508 D38 1.36653 0.00000 -0.00042 -0.00212 -0.00254 1.36399 D39 -2.82353 -0.00003 -0.00037 -0.00313 -0.00350 -2.82702 D40 -0.78159 -0.00008 0.00082 -0.00412 -0.00330 -0.78489 D41 1.07572 0.00004 -0.00014 0.00120 0.00106 1.07678 D42 -2.96494 -0.00010 0.00091 -0.00086 0.00004 -2.96490 D43 -0.93033 0.00000 -0.00102 0.00134 0.00032 -0.93000 D44 -1.03366 0.00006 -0.00024 0.00208 0.00184 -1.03182 D45 1.20886 -0.00008 0.00081 0.00001 0.00082 1.20968 D46 -3.03971 0.00002 -0.00112 0.00222 0.00110 -3.03861 D47 -3.07022 0.00004 -0.00064 0.00198 0.00134 -3.06888 D48 -0.82770 -0.00009 0.00041 -0.00009 0.00032 -0.82738 D49 1.20692 0.00001 -0.00152 0.00211 0.00060 1.20752 D50 0.45049 -0.00003 -0.01586 -0.00249 -0.01836 0.43212 D51 -2.70181 -0.00002 -0.01068 -0.00457 -0.01525 -2.71706 D52 -1.72815 -0.00003 -0.01580 -0.00180 -0.01759 -1.74574 D53 1.40273 -0.00002 -0.01061 -0.00387 -0.01447 1.38826 D54 2.52449 -0.00011 -0.01396 -0.00421 -0.01817 2.50632 D55 -0.62781 -0.00010 -0.00877 -0.00629 -0.01506 -0.64286 D56 3.11756 -0.00001 0.00101 -0.00056 0.00046 3.11801 D57 -0.02672 0.00002 0.00104 0.00047 0.00151 -0.02520 D58 -0.01274 -0.00002 -0.00447 0.00163 -0.00284 -0.01557 D59 3.12617 0.00001 -0.00443 0.00266 -0.00178 3.12439 D60 1.09366 0.00012 0.00968 0.00249 0.01218 1.10584 D61 -3.08246 -0.00002 0.00970 0.00045 0.01016 -3.07230 D62 -0.97141 -0.00000 0.01120 0.00006 0.01127 -0.96015 D63 -2.05825 0.00013 0.01472 0.00047 0.01518 -2.04307 D64 0.04881 -0.00001 0.01474 -0.00156 0.01317 0.06198 D65 2.15986 0.00001 0.01624 -0.00196 0.01427 2.17413 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.041559 0.001800 NO RMS Displacement 0.009586 0.001200 NO Predicted change in Energy=-6.371227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001430 0.006022 0.001979 2 6 0 0.012147 0.042760 1.510389 3 6 0 1.119224 -0.002255 2.263444 4 6 0 2.496334 -0.074573 1.636837 5 6 0 2.491850 0.221545 0.130473 6 6 0 1.326526 -0.507927 -0.578606 7 6 0 1.449434 -0.428946 -2.094154 8 6 0 0.768732 0.431682 -2.858787 9 1 0 0.911492 0.459529 -3.936425 10 1 0 0.048060 1.136697 -2.456350 11 6 0 2.426106 -1.405617 -2.708687 12 1 0 2.102548 -2.441454 -2.535219 13 1 0 2.524034 -1.256186 -3.788242 14 1 0 3.425692 -1.314879 -2.262946 15 1 0 1.407080 -1.572179 -0.304116 16 1 0 2.376457 1.300670 -0.037840 17 1 0 3.456067 -0.063268 -0.306828 18 1 0 3.169434 0.627391 2.151119 19 1 0 2.924939 -1.072857 1.824242 20 6 0 1.071076 0.007056 3.769468 21 1 0 1.563812 -0.882423 4.187955 22 1 0 1.603528 0.876733 4.180083 23 1 0 0.042398 0.030340 4.143500 24 1 0 -0.958754 0.110310 2.002106 25 1 0 -0.829252 -0.624393 -0.350244 26 1 0 -0.218138 1.015121 -0.380027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508918 0.000000 3 C 2.523917 1.339678 0.000000 4 C 2.986316 2.490169 1.514694 0.000000 5 C 2.505875 2.843424 2.546322 1.535199 0.000000 6 C 1.537755 2.528784 2.894119 2.542525 1.546901 7 C 2.586113 3.909096 4.390873 3.891256 2.541405 8 C 2.993045 4.451222 5.152514 4.842679 3.456729 9 H 4.068184 5.536271 6.220511 5.818783 4.369648 10 H 2.706337 4.114973 4.972028 4.920915 3.674408 11 C 3.902994 5.072040 5.329113 4.545347 3.273043 12 H 4.105392 5.187296 5.472091 4.812821 3.788012 13 H 4.726194 6.006024 6.337881 5.552338 4.188204 14 H 4.315070 5.266263 5.246997 4.196471 2.993512 15 H 2.137361 2.801124 3.023224 2.682647 2.140804 16 H 2.707775 3.093430 2.928166 2.170301 1.098251 17 H 3.471952 3.895395 3.474313 2.167728 1.096387 18 H 3.880629 3.274262 2.147658 1.100138 2.169525 19 H 3.612237 3.134879 2.144689 1.102448 2.175292 20 C 3.917173 2.495205 1.506823 2.566348 3.912402 21 H 4.556502 3.230014 2.162429 2.833800 4.306177 22 H 4.559668 3.217961 2.163487 2.858353 4.197347 23 H 4.141824 2.633315 2.166847 3.509440 4.705397 24 H 2.219877 1.090412 2.097370 3.479259 3.927093 25 H 1.098532 2.148255 3.318881 3.912840 3.460697 26 H 1.100532 2.138268 3.132336 3.552961 2.869567 6 7 8 9 10 6 C 0.000000 7 C 1.522574 0.000000 8 C 2.528483 1.337423 0.000000 9 H 3.518973 2.114883 1.087409 0.000000 10 H 2.804494 2.132199 1.085528 1.842469 0.000000 11 C 2.559720 1.511762 2.478928 2.698178 3.490292 12 H 2.858159 2.161316 3.184129 3.434777 4.126780 13 H 3.506520 2.170029 2.606505 2.359222 3.691920 14 H 2.809745 2.172318 3.234956 3.502892 4.178041 15 H 1.102028 2.124385 3.308972 4.191314 3.717130 16 H 2.160047 2.842424 3.361200 4.248836 3.361177 17 H 2.192380 2.711980 3.738883 4.463424 4.204150 18 H 3.483770 4.700701 5.558852 6.494972 5.588483 19 H 2.940705 4.236221 5.370627 6.291856 5.610885 20 C 4.385911 5.891971 6.648721 7.720815 6.409639 21 H 4.787134 6.299494 7.212184 8.260260 7.107823 22 H 4.963781 6.410506 7.102158 8.156633 6.821239 23 H 4.923109 6.410852 7.051288 8.137857 6.691941 24 H 3.502114 4.782208 5.168731 6.235858 4.684547 25 H 2.170966 2.876079 3.156206 4.131073 2.882152 26 H 2.178324 2.793628 2.731037 3.772626 2.096845 11 12 13 14 15 11 C 0.000000 12 H 1.098972 0.000000 13 H 1.094239 1.775550 0.000000 14 H 1.098222 1.758981 1.772840 0.000000 15 H 2.616891 2.493419 3.672407 2.824538 0.000000 16 H 3.802614 4.507263 4.541454 3.590694 3.043658 17 H 2.937967 3.528953 3.796312 2.322466 2.544635 18 H 5.320091 5.702440 6.264216 4.829290 3.737938 19 H 4.572418 4.642660 5.629770 4.124856 2.661415 20 C 6.767440 6.841653 7.799093 6.609217 4.381891 21 H 6.970004 6.922563 8.042477 6.728130 4.547420 22 H 7.303485 7.506974 8.300052 7.045286 5.113100 23 H 7.395708 7.413452 8.409887 7.368775 4.920540 24 H 5.995572 6.039072 6.893856 6.280541 3.707641 25 H 4.095109 4.083048 4.843916 4.715903 2.429322 26 H 4.274886 4.688107 4.928922 4.717179 3.056340 16 17 18 19 20 16 H 0.000000 17 H 1.760181 0.000000 18 H 2.423563 2.569177 0.000000 19 H 3.066237 2.417194 1.748562 0.000000 20 C 4.227653 4.723274 2.721577 2.896019 0.000000 21 H 4.825311 4.945171 3.001044 2.734240 1.099588 22 H 4.309061 4.944478 2.575059 3.331217 1.099294 23 H 4.954308 5.609573 3.755584 3.860705 1.094815 24 H 4.086805 4.985173 4.163114 4.063815 2.693407 25 H 3.752337 4.322118 4.879884 4.361589 4.580612 26 H 2.632595 3.829891 4.246491 4.370056 4.460559 21 22 23 24 25 21 H 0.000000 22 H 1.759622 0.000000 23 H 1.774771 1.776188 0.000000 24 H 3.482354 3.449098 2.365221 0.000000 25 H 5.136982 5.356832 4.624087 2.467815 0.000000 26 H 5.257612 4.912456 4.636806 2.653631 1.749958 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026785 1.355564 -0.181607 2 6 0 -1.524471 1.185160 -0.250410 3 6 0 -2.169901 0.029654 -0.043130 4 6 0 -1.421455 -1.238770 0.310744 5 6 0 0.042089 -0.988700 0.701056 6 6 0 0.715413 0.011550 -0.267982 7 6 0 2.220644 0.082860 -0.050205 8 6 0 2.834119 1.048483 0.642557 9 1 0 3.912050 1.038638 0.785477 10 1 0 2.302612 1.881607 1.091752 11 6 0 3.011589 -1.044193 -0.674369 12 1 0 2.913811 -1.029324 -1.768882 13 1 0 4.075489 -0.978535 -0.427053 14 1 0 2.647989 -2.026577 -0.344508 15 1 0 0.555566 -0.379289 -1.285901 16 1 0 0.092176 -0.572309 1.716076 17 1 0 0.587862 -1.939310 0.724188 18 1 0 -1.941913 -1.753433 1.132053 19 1 0 -1.471131 -1.935668 -0.542050 20 6 0 -3.667897 -0.088683 -0.155023 21 1 0 -3.951797 -0.843638 -0.902376 22 1 0 -4.114446 -0.412540 0.795849 23 1 0 -4.130722 0.861049 -0.442114 24 1 0 -2.103290 2.078308 -0.487588 25 1 0 0.312455 2.019461 -0.988409 26 1 0 0.233212 1.874011 0.753693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0373305 0.7320957 0.6428558 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5749767881 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000746 0.000032 0.000094 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676055101 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0102 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 -0.000053962 -0.000060765 -0.000387083 2 6 -0.000094257 -0.000059054 0.000279243 3 6 -0.000005492 0.000060878 -0.000101267 4 6 0.000137193 0.000011453 0.000234796 5 6 -0.000174310 -0.000209756 -0.000143314 6 6 0.000202611 0.000322336 -0.000071216 7 6 -0.000009526 -0.000035108 0.000132611 8 6 -0.000046277 -0.000017321 -0.000060530 9 1 -0.000016748 -0.000005999 0.000027482 10 1 0.000029387 -0.000039179 -0.000036295 11 6 0.000120904 0.000027202 0.000151467 12 1 -0.000047524 -0.000013956 -0.000099131 13 1 0.000003702 -0.000050681 -0.000029866 14 1 -0.000066777 0.000035788 -0.000092287 15 1 -0.000075108 -0.000064005 0.000051209 16 1 -0.000015327 -0.000002475 -0.000006879 17 1 0.000051793 0.000066849 0.000068590 18 1 -0.000026817 0.000008264 -0.000040525 19 1 -0.000076324 -0.000025665 -0.000071470 20 6 0.000177975 0.000003732 0.000056768 21 1 -0.000074392 -0.000009638 -0.000034743 22 1 -0.000082579 0.000020489 -0.000006066 23 1 0.000000065 0.000008878 0.000041826 24 1 0.000032633 -0.000010509 -0.000000956 25 1 0.000052137 -0.000004060 0.000001456 26 1 0.000057020 0.000042302 0.000136179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387083 RMS 0.000100944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262277 RMS 0.000045791 Search for a local minimum. Step number 5 out of a maximum of 149 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 1 2 3 4 5 DE= -7.43D-06 DEPred=-6.37D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 8.4853D-01 1.6292D-01 Trust test= 1.17D+00 RLast= 5.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00500 0.00580 0.00637 0.00646 Eigenvalues --- 0.01112 0.01197 0.01254 0.01660 0.02851 Eigenvalues --- 0.02856 0.02933 0.03099 0.04012 0.04122 Eigenvalues --- 0.04983 0.05115 0.05492 0.05711 0.06189 Eigenvalues --- 0.06919 0.06997 0.07149 0.07195 0.08036 Eigenvalues --- 0.08246 0.09501 0.09593 0.10036 0.12005 Eigenvalues --- 0.15003 0.15763 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16090 0.16138 Eigenvalues --- 0.18536 0.19893 0.23254 0.24906 0.25047 Eigenvalues --- 0.25736 0.27763 0.28127 0.28576 0.30735 Eigenvalues --- 0.31113 0.31130 0.31440 0.31711 0.31849 Eigenvalues --- 0.31965 0.32014 0.32034 0.32090 0.32153 Eigenvalues --- 0.32196 0.32218 0.32222 0.32241 0.32638 Eigenvalues --- 0.32964 0.33130 0.33420 0.33884 0.35652 Eigenvalues --- 0.54690 0.56827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.39993905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75580 -0.60081 -0.36643 0.21144 Iteration 1 RMS(Cart)= 0.00749824 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85144 0.00026 0.00080 -0.00002 0.00079 2.85223 R2 2.90594 -0.00001 -0.00167 0.00140 -0.00026 2.90567 R3 2.07592 -0.00004 0.00070 -0.00078 -0.00008 2.07584 R4 2.07970 -0.00002 0.00054 -0.00052 0.00002 2.07973 R5 2.53162 -0.00000 0.00048 -0.00047 0.00001 2.53164 R6 2.06058 -0.00003 0.00012 -0.00019 -0.00007 2.06051 R7 2.86236 -0.00002 -0.00048 0.00058 0.00009 2.86245 R8 2.84748 0.00006 0.00045 -0.00035 0.00010 2.84758 R9 2.90111 0.00008 0.00024 -0.00002 0.00022 2.90132 R10 2.07896 -0.00003 0.00057 -0.00067 -0.00010 2.07886 R11 2.08333 -0.00002 0.00029 -0.00034 -0.00004 2.08328 R12 2.92322 -0.00011 0.00031 -0.00075 -0.00045 2.92277 R13 2.07539 0.00000 -0.00008 0.00014 0.00006 2.07545 R14 2.07187 0.00000 0.00040 -0.00048 -0.00008 2.07179 R15 2.87725 -0.00000 -0.00051 0.00013 -0.00038 2.87687 R16 2.08253 0.00007 0.00045 -0.00003 0.00042 2.08295 R17 2.52736 0.00002 -0.00018 0.00020 0.00002 2.52738 R18 2.85682 0.00004 0.00069 -0.00035 0.00034 2.85716 R19 2.05490 -0.00003 0.00001 -0.00012 -0.00010 2.05480 R20 2.05135 -0.00006 0.00015 -0.00035 -0.00019 2.05116 R21 2.07676 0.00001 0.00055 -0.00045 0.00010 2.07685 R22 2.06781 0.00002 0.00015 -0.00005 0.00009 2.06791 R23 2.07534 -0.00010 -0.00018 -0.00030 -0.00048 2.07486 R24 2.07792 -0.00004 0.00022 -0.00038 -0.00015 2.07777 R25 2.07736 -0.00003 0.00037 -0.00044 -0.00008 2.07729 R26 2.06890 0.00001 0.00015 -0.00008 0.00007 2.06897 A1 1.95821 0.00002 -0.00015 -0.00004 -0.00017 1.95804 A2 1.91907 -0.00000 0.00052 -0.00021 0.00031 1.91938 A3 1.90333 -0.00007 -0.00048 -0.00094 -0.00142 1.90191 A4 1.91549 -0.00003 -0.00097 0.00101 0.00003 1.91552 A5 1.92351 0.00004 0.00019 0.00022 0.00042 1.92393 A6 1.84057 0.00004 0.00095 -0.00006 0.00089 1.84145 A7 2.17553 -0.00005 0.00036 -0.00077 -0.00039 2.17514 A8 2.03118 0.00004 -0.00018 0.00041 0.00023 2.03141 A9 2.07647 0.00001 -0.00019 0.00035 0.00016 2.07663 A10 2.11809 0.00000 -0.00056 0.00042 -0.00012 2.11797 A11 2.13555 0.00003 0.00045 -0.00032 0.00013 2.13568 A12 2.02953 -0.00004 0.00008 -0.00010 -0.00002 2.02951 A13 1.97583 0.00001 -0.00034 0.00019 -0.00015 1.97568 A14 1.90965 -0.00000 -0.00044 0.00083 0.00038 1.91003 A15 1.90326 0.00001 -0.00023 0.00001 -0.00020 1.90306 A16 1.91495 -0.00001 0.00055 -0.00056 -0.00001 1.91494 A17 1.92047 -0.00005 -0.00064 -0.00011 -0.00075 1.91972 A18 1.83428 0.00005 0.00120 -0.00038 0.00081 1.83509 A19 1.94016 0.00007 0.00031 -0.00068 -0.00037 1.93978 A20 1.91794 -0.00002 -0.00040 0.00032 -0.00008 1.91785 A21 1.91632 -0.00007 -0.00027 -0.00023 -0.00049 1.91583 A22 1.89015 -0.00003 -0.00129 0.00095 -0.00034 1.88981 A23 1.93605 0.00004 0.00163 -0.00020 0.00142 1.93747 A24 1.86140 0.00000 -0.00002 -0.00011 -0.00013 1.86126 A25 1.89640 -0.00002 -0.00031 -0.00030 -0.00060 1.89580 A26 2.01328 -0.00002 -0.00045 0.00062 0.00017 2.01345 A27 1.86695 -0.00004 -0.00121 0.00043 -0.00078 1.86617 A28 1.95088 0.00009 0.00197 -0.00008 0.00189 1.95277 A29 1.86102 0.00000 0.00005 -0.00024 -0.00019 1.86083 A30 1.86724 -0.00002 -0.00018 -0.00048 -0.00065 1.86659 A31 2.16685 0.00004 0.00022 0.00010 0.00032 2.16716 A32 2.00784 0.00009 0.00048 0.00009 0.00056 2.00840 A33 2.10847 -0.00014 -0.00067 -0.00018 -0.00086 2.10761 A34 2.11326 -0.00000 -0.00022 0.00010 -0.00012 2.11313 A35 2.14584 0.00002 0.00024 -0.00001 0.00022 2.14607 A36 2.02409 -0.00001 -0.00001 -0.00009 -0.00010 2.02398 A37 1.93324 0.00002 -0.00042 0.00011 -0.00031 1.93293 A38 1.95049 0.00002 0.00004 -0.00024 -0.00020 1.95029 A39 1.94944 0.00002 0.00118 -0.00014 0.00104 1.95048 A40 1.88682 -0.00008 -0.00149 0.00025 -0.00123 1.88559 A41 1.85645 0.00005 0.00121 -0.00025 0.00096 1.85741 A42 1.88356 -0.00004 -0.00055 0.00028 -0.00027 1.88328 A43 1.94021 -0.00003 -0.00002 -0.00010 -0.00012 1.94009 A44 1.94200 0.00001 0.00032 -0.00016 0.00016 1.94216 A45 1.95154 0.00004 0.00015 -0.00004 0.00012 1.95166 A46 1.85537 0.00006 0.00098 -0.00014 0.00084 1.85621 A47 1.88412 -0.00003 -0.00069 0.00029 -0.00039 1.88372 A48 1.88669 -0.00005 -0.00076 0.00017 -0.00059 1.88609 D1 0.30107 0.00003 0.00155 0.00075 0.00230 0.30337 D2 -2.83992 0.00001 -0.00167 0.00191 0.00024 -2.83968 D3 2.43804 -0.00000 0.00057 0.00187 0.00245 2.44049 D4 -0.70295 -0.00002 -0.00264 0.00303 0.00039 -0.70256 D5 -1.83499 0.00001 0.00172 0.00115 0.00288 -1.83211 D6 1.30720 -0.00001 -0.00149 0.00231 0.00082 1.30802 D7 -0.82177 0.00002 -0.00027 -0.00156 -0.00182 -0.82359 D8 -3.02768 -0.00007 -0.00232 -0.00168 -0.00400 -3.03168 D9 1.18115 -0.00000 -0.00098 -0.00176 -0.00273 1.17842 D10 -2.96077 0.00003 -0.00015 -0.00198 -0.00213 -2.96290 D11 1.11650 -0.00006 -0.00219 -0.00211 -0.00431 1.11220 D12 -0.95785 0.00000 -0.00086 -0.00218 -0.00304 -0.96089 D13 1.30280 -0.00003 -0.00083 -0.00263 -0.00346 1.29934 D14 -0.90311 -0.00012 -0.00288 -0.00275 -0.00564 -0.90875 D15 -2.97746 -0.00005 -0.00155 -0.00283 -0.00437 -2.98184 D16 0.01741 -0.00004 -0.00233 0.00005 -0.00227 0.01514 D17 -3.11734 -0.00003 -0.00105 -0.00055 -0.00161 -3.11895 D18 -3.12480 -0.00002 0.00095 -0.00113 -0.00017 -3.12497 D19 0.02363 -0.00001 0.00223 -0.00174 0.00050 0.02413 D20 0.22243 -0.00001 0.00204 -0.00036 0.00168 0.22411 D21 2.36407 -0.00002 0.00219 -0.00035 0.00184 2.36591 D22 -1.92164 0.00004 0.00325 -0.00035 0.00289 -1.91875 D23 -2.92561 -0.00002 0.00085 0.00021 0.00105 -2.92456 D24 -0.78396 -0.00003 0.00099 0.00022 0.00121 -0.78275 D25 1.21351 0.00003 0.00205 0.00021 0.00227 1.21578 D26 2.13041 -0.00003 0.00126 -0.00038 0.00089 2.13130 D27 -2.08840 0.00003 0.00269 -0.00073 0.00196 -2.08644 D28 0.02327 -0.00000 0.00205 -0.00065 0.00140 0.02467 D29 -1.00467 -0.00003 0.00248 -0.00095 0.00152 -1.00315 D30 1.05970 0.00004 0.00391 -0.00131 0.00260 1.06230 D31 -3.11181 0.00000 0.00326 -0.00123 0.00203 -3.10978 D32 -0.77051 0.00000 -0.00118 -0.00022 -0.00141 -0.77192 D33 1.32166 -0.00000 -0.00286 0.00073 -0.00213 1.31953 D34 -2.91940 -0.00005 -0.00328 0.00066 -0.00263 -2.92202 D35 -2.90922 0.00001 -0.00078 -0.00101 -0.00179 -2.91101 D36 -0.81705 0.00001 -0.00246 -0.00005 -0.00251 -0.81955 D37 1.22508 -0.00004 -0.00288 -0.00013 -0.00300 1.22208 D38 1.36399 -0.00001 -0.00217 -0.00016 -0.00233 1.36166 D39 -2.82702 -0.00002 -0.00385 0.00080 -0.00305 -2.83007 D40 -0.78489 -0.00007 -0.00427 0.00072 -0.00355 -0.78844 D41 1.07678 -0.00003 0.00059 0.00089 0.00148 1.07826 D42 -2.96490 -0.00000 0.00124 0.00141 0.00265 -2.96225 D43 -0.93000 0.00002 0.00212 0.00065 0.00277 -0.92723 D44 -1.03182 -0.00003 0.00174 0.00030 0.00204 -1.02979 D45 1.20968 -0.00000 0.00238 0.00083 0.00321 1.21289 D46 -3.03861 0.00002 0.00327 0.00006 0.00333 -3.03528 D47 -3.06888 -0.00004 0.00162 -0.00002 0.00160 -3.06729 D48 -0.82738 -0.00001 0.00227 0.00050 0.00277 -0.82461 D49 1.20752 0.00001 0.00315 -0.00026 0.00289 1.21041 D50 0.43212 -0.00000 -0.01091 -0.00319 -0.01411 0.41802 D51 -2.71706 0.00002 -0.00743 -0.00271 -0.01013 -2.72719 D52 -1.74574 -0.00003 -0.01180 -0.00323 -0.01504 -1.76078 D53 1.38826 -0.00001 -0.00832 -0.00274 -0.01107 1.37719 D54 2.50632 -0.00007 -0.01283 -0.00261 -0.01545 2.49087 D55 -0.64286 -0.00005 -0.00935 -0.00212 -0.01147 -0.65434 D56 3.11801 0.00003 0.00059 0.00174 0.00233 3.12034 D57 -0.02520 0.00001 0.00105 0.00065 0.00170 -0.02350 D58 -0.01557 -0.00000 -0.00309 0.00122 -0.00187 -0.01744 D59 3.12439 -0.00002 -0.00263 0.00013 -0.00249 3.12190 D60 1.10584 0.00004 0.00735 -0.00277 0.00457 1.11041 D61 -3.07230 -0.00003 0.00519 -0.00253 0.00266 -3.06964 D62 -0.96015 -0.00005 0.00534 -0.00244 0.00290 -0.95725 D63 -2.04307 0.00007 0.01071 -0.00230 0.00841 -2.03466 D64 0.06198 -0.00001 0.00855 -0.00206 0.00649 0.06847 D65 2.17413 -0.00002 0.00870 -0.00197 0.00673 2.18086 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.030960 0.001800 NO RMS Displacement 0.007499 0.001200 NO Predicted change in Energy=-2.519951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000098 0.013300 0.001586 2 6 0 0.012733 0.046848 1.510496 3 6 0 1.119493 -0.002259 2.263775 4 6 0 2.496443 -0.079284 1.637257 5 6 0 2.493251 0.219581 0.131315 6 6 0 1.326107 -0.505447 -0.578813 7 6 0 1.448776 -0.429116 -2.094314 8 6 0 0.759161 0.421806 -2.861837 9 1 0 0.900824 0.446551 -3.939640 10 1 0 0.031676 1.121096 -2.461954 11 6 0 2.432378 -1.400111 -2.707228 12 1 0 2.113488 -2.437752 -2.535581 13 1 0 2.530934 -1.250108 -3.786698 14 1 0 3.430805 -1.304299 -2.260578 15 1 0 1.402200 -1.570046 -0.303509 16 1 0 2.380198 1.299293 -0.035016 17 1 0 3.457374 -0.066154 -0.305486 18 1 0 3.172730 0.618646 2.152731 19 1 0 2.920082 -1.080156 1.821989 20 6 0 1.071214 0.005997 3.769855 21 1 0 1.561882 -0.884898 4.187547 22 1 0 1.604606 0.874647 4.181309 23 1 0 0.042552 0.030808 4.143939 24 1 0 -0.958080 0.117539 2.001859 25 1 0 -0.830284 -0.612408 -0.352862 26 1 0 -0.211249 1.024828 -0.377017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509336 0.000000 3 C 2.524042 1.339686 0.000000 4 C 2.985921 2.490138 1.514744 0.000000 5 C 2.505034 2.843404 2.546333 1.535314 0.000000 6 C 1.537616 2.528872 2.894166 2.542099 1.546665 7 C 2.585961 3.909401 4.391307 3.891607 2.542668 8 C 2.990358 4.451409 5.155732 4.848822 3.465100 9 H 4.065990 5.536465 6.223472 5.824454 4.377215 10 H 2.701341 4.115183 4.977730 4.931482 3.687428 11 C 3.905303 5.073221 5.328089 4.541282 3.268706 12 H 4.112334 5.192027 5.472977 4.808492 3.783910 13 H 4.727835 6.006970 6.336996 5.548991 4.184762 14 H 4.315461 5.265910 5.244735 4.191278 2.987034 15 H 2.136810 2.799210 3.021395 2.680729 2.140615 16 H 2.705549 3.092267 2.927090 2.170365 1.098282 17 H 3.471795 3.895653 3.474317 2.167443 1.096345 18 H 3.880653 3.274905 2.147938 1.100084 2.169577 19 H 3.610515 3.133663 2.144565 1.102426 2.174829 20 C 3.917550 2.495347 1.506876 2.566423 3.912388 21 H 4.557214 3.230265 2.162326 2.833090 4.305849 22 H 4.559216 3.217539 2.163616 2.859643 4.197767 23 H 4.142607 2.633660 2.167005 3.509581 4.705604 24 H 2.220375 1.090373 2.097442 3.479282 3.926962 25 H 1.098489 2.148814 3.319745 3.913043 3.460133 26 H 1.100545 2.137597 3.130426 3.550768 2.867253 6 7 8 9 10 6 C 0.000000 7 C 1.522372 0.000000 8 C 2.528521 1.337433 0.000000 9 H 3.518852 2.114774 1.087355 0.000000 10 H 2.804891 2.132250 1.085425 1.842277 0.000000 11 C 2.560158 1.511942 2.478495 2.697157 3.489988 12 H 2.860544 2.161290 3.180835 3.429451 4.123683 13 H 3.506658 2.170082 2.605733 2.357817 3.691049 14 H 2.810027 2.173023 3.237071 3.505071 4.180570 15 H 1.102249 2.123882 3.305452 4.188017 3.712071 16 H 2.159608 2.845286 3.374709 4.261666 3.381913 17 H 2.193168 2.714058 3.748784 4.472794 4.218450 18 H 3.483523 4.701831 5.568658 6.504472 5.604819 19 H 2.938520 4.233914 5.372494 6.293219 5.616099 20 C 4.386053 5.892398 6.652038 7.723952 6.415570 21 H 4.787250 6.299389 7.214267 8.262016 7.112061 22 H 4.963969 6.411515 7.108146 8.162621 6.831383 23 H 4.923360 6.411302 7.053176 8.139638 6.695272 24 H 3.502213 4.782303 5.166917 6.234195 4.681066 25 H 2.170834 2.874086 3.144978 4.121056 2.862915 26 H 2.178515 2.796202 2.734897 3.776690 2.101248 11 12 13 14 15 11 C 0.000000 12 H 1.099023 0.000000 13 H 1.094289 1.774838 0.000000 14 H 1.097967 1.759450 1.772497 0.000000 15 H 2.620689 2.498198 3.675460 2.831251 0.000000 16 H 3.798713 4.504383 4.538423 3.582680 3.043300 17 H 2.932307 3.521907 3.791948 2.314324 2.546652 18 H 5.314387 5.695949 6.259469 4.820956 3.736076 19 H 4.566622 4.634876 5.624739 4.120489 2.657386 20 C 6.766278 6.842278 7.798081 6.606865 4.380155 21 H 6.968582 6.922144 8.041208 6.726596 4.545823 22 H 7.301485 7.506501 8.298301 7.041358 5.111857 23 H 7.395761 7.416101 8.409981 7.367537 4.918451 24 H 5.997831 6.045859 6.895728 6.281107 3.705885 25 H 4.099815 4.094135 4.847234 4.719637 2.429710 26 H 4.277730 4.696090 4.931615 4.715633 3.056467 16 17 18 19 20 16 H 0.000000 17 H 1.760087 0.000000 18 H 2.424382 2.567646 0.000000 19 H 3.066223 2.417237 1.749042 0.000000 20 C 4.226476 4.723068 2.721544 2.896934 0.000000 21 H 4.823937 4.944753 2.999325 2.734721 1.099506 22 H 4.308047 4.944612 2.576757 3.334385 1.099252 23 H 4.953515 5.609616 3.756126 3.860813 1.094852 24 H 4.085279 4.985361 4.163828 4.062877 2.693750 25 H 3.750043 4.322575 4.880330 4.360507 4.582021 26 H 2.628287 3.828074 4.244517 4.367130 4.458619 21 22 23 24 25 21 H 0.000000 22 H 1.760074 0.000000 23 H 1.774481 1.775803 0.000000 24 H 3.483148 3.448272 2.365859 0.000000 25 H 5.139263 5.357120 4.625666 2.468576 0.000000 26 H 5.256072 4.908994 4.635896 2.653297 1.750524 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026448 1.355870 -0.175599 2 6 0 -1.524458 1.185975 -0.247690 3 6 0 -2.170196 0.030109 -0.043351 4 6 0 -1.421903 -1.239374 0.307248 5 6 0 0.041133 -0.990041 0.700373 6 6 0 0.715355 0.012046 -0.265763 7 6 0 2.220792 0.082498 -0.050564 8 6 0 2.837647 1.054817 0.629742 9 1 0 3.915939 1.044931 0.769479 10 1 0 2.308940 1.893859 1.070905 11 6 0 3.009777 -1.050767 -0.666340 12 1 0 2.914467 -1.041677 -1.761184 13 1 0 4.073599 -0.985739 -0.418301 14 1 0 2.644270 -2.030322 -0.331066 15 1 0 0.554262 -0.375636 -1.284932 16 1 0 0.089496 -0.574983 1.716056 17 1 0 0.586124 -1.941053 0.723524 18 1 0 -1.943123 -1.757294 1.125950 19 1 0 -1.469319 -1.932727 -0.548530 20 6 0 -3.668192 -0.087917 -0.156281 21 1 0 -3.951588 -0.841801 -0.904787 22 1 0 -4.115580 -0.411940 0.794092 23 1 0 -4.130830 0.862102 -0.442865 24 1 0 -2.102865 2.079911 -0.482716 25 1 0 0.314623 2.022803 -0.979060 26 1 0 0.230541 1.870269 0.762777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375137 0.7324591 0.6422540 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5644568071 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000554 -0.000036 0.000160 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676058964 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 -0.000101213 -0.000031468 -0.000108119 2 6 -0.000001903 -0.000007602 0.000114717 3 6 -0.000025410 0.000020137 -0.000073212 4 6 0.000051010 0.000031096 0.000104685 5 6 -0.000114723 -0.000060747 -0.000081140 6 6 0.000126684 0.000060207 -0.000002057 7 6 0.000009174 -0.000053137 0.000008069 8 6 -0.000028211 0.000014320 -0.000008811 9 1 -0.000003817 -0.000002333 -0.000007542 10 1 0.000007000 0.000004941 0.000018302 11 6 -0.000012734 -0.000001230 0.000012807 12 1 0.000021977 0.000000029 0.000009548 13 1 -0.000012769 0.000003743 -0.000004806 14 1 0.000008352 0.000014163 -0.000011776 15 1 -0.000034141 -0.000008746 0.000000277 16 1 0.000021671 0.000011966 0.000007911 17 1 0.000015767 0.000008575 0.000018779 18 1 -0.000011551 -0.000011452 -0.000010568 19 1 -0.000022251 -0.000001380 -0.000007722 20 6 0.000033676 -0.000002964 0.000030092 21 1 -0.000002937 -0.000000903 0.000005120 22 1 -0.000001377 -0.000005605 -0.000005775 23 1 -0.000008938 0.000006133 -0.000000838 24 1 0.000011757 -0.000027892 -0.000006945 25 1 0.000024339 0.000026022 0.000010028 26 1 0.000050565 0.000014127 -0.000011023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126684 RMS 0.000038772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094151 RMS 0.000019359 Search for a local minimum. Step number 6 out of a maximum of 149 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 1 2 3 4 5 6 DE= -3.86D-06 DEPred=-2.52D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 8.4853D-01 1.1872D-01 Trust test= 1.53D+00 RLast= 3.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00495 0.00560 0.00639 0.00653 Eigenvalues --- 0.01086 0.01206 0.01234 0.01683 0.02842 Eigenvalues --- 0.02854 0.02938 0.03113 0.03964 0.04092 Eigenvalues --- 0.04919 0.05033 0.05500 0.05715 0.06158 Eigenvalues --- 0.06935 0.06991 0.07098 0.07158 0.07970 Eigenvalues --- 0.08073 0.09503 0.09633 0.10118 0.11996 Eigenvalues --- 0.15001 0.15731 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16074 0.16118 0.16205 Eigenvalues --- 0.18533 0.19898 0.23186 0.24694 0.25050 Eigenvalues --- 0.26438 0.27423 0.28127 0.28651 0.30679 Eigenvalues --- 0.31068 0.31153 0.31467 0.31736 0.31886 Eigenvalues --- 0.31969 0.32020 0.32035 0.32099 0.32157 Eigenvalues --- 0.32210 0.32218 0.32238 0.32249 0.32729 Eigenvalues --- 0.32973 0.33331 0.33640 0.33936 0.34783 Eigenvalues --- 0.54890 0.56899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.42543922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15116 0.22005 -0.45285 0.01834 0.06331 Iteration 1 RMS(Cart)= 0.00349657 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85223 0.00009 0.00070 -0.00029 0.00041 2.85264 R2 2.90567 0.00001 -0.00054 0.00049 -0.00005 2.90562 R3 2.07584 -0.00004 0.00011 -0.00020 -0.00009 2.07575 R4 2.07973 0.00001 0.00021 -0.00017 0.00004 2.07977 R5 2.53164 -0.00001 0.00014 -0.00016 -0.00001 2.53162 R6 2.06051 -0.00002 -0.00002 -0.00002 -0.00004 2.06046 R7 2.86245 -0.00002 -0.00010 0.00007 -0.00003 2.86243 R8 2.84758 0.00003 0.00021 -0.00011 0.00011 2.84769 R9 2.90132 0.00005 0.00019 0.00004 0.00023 2.90155 R10 2.07886 -0.00002 0.00007 -0.00013 -0.00005 2.07880 R11 2.08328 -0.00001 0.00006 -0.00008 -0.00002 2.08327 R12 2.92277 -0.00005 -0.00029 0.00004 -0.00026 2.92252 R13 2.07545 0.00001 0.00001 0.00004 0.00005 2.07550 R14 2.07179 0.00000 0.00013 -0.00012 0.00001 2.07181 R15 2.87687 -0.00002 -0.00050 0.00035 -0.00015 2.87672 R16 2.08295 0.00001 0.00027 -0.00015 0.00013 2.08308 R17 2.52738 0.00002 -0.00010 0.00014 0.00004 2.52743 R18 2.85716 -0.00001 0.00026 -0.00020 0.00006 2.85721 R19 2.05480 0.00001 -0.00006 0.00007 0.00001 2.05481 R20 2.05116 0.00001 0.00006 -0.00008 -0.00001 2.05114 R21 2.07685 -0.00000 0.00012 -0.00009 0.00003 2.07688 R22 2.06791 0.00000 0.00008 -0.00003 0.00005 2.06796 R23 2.07486 0.00000 -0.00014 0.00006 -0.00009 2.07477 R24 2.07777 0.00000 -0.00001 0.00000 -0.00001 2.07775 R25 2.07729 -0.00001 0.00003 -0.00005 -0.00002 2.07727 R26 2.06897 0.00001 0.00007 -0.00002 0.00005 2.06902 A1 1.95804 -0.00001 -0.00027 0.00013 -0.00013 1.95791 A2 1.91938 -0.00000 0.00038 -0.00017 0.00021 1.91959 A3 1.90191 0.00002 -0.00066 0.00035 -0.00032 1.90159 A4 1.91552 0.00001 -0.00032 0.00045 0.00013 1.91564 A5 1.92393 -0.00003 0.00025 -0.00051 -0.00026 1.92367 A6 1.84145 0.00001 0.00068 -0.00028 0.00040 1.84185 A7 2.17514 -0.00001 -0.00012 -0.00005 -0.00017 2.17497 A8 2.03141 0.00001 0.00011 -0.00002 0.00009 2.03150 A9 2.07663 0.00001 0.00001 0.00007 0.00008 2.07671 A10 2.11797 0.00002 -0.00007 0.00010 0.00004 2.11801 A11 2.13568 0.00002 0.00014 -0.00004 0.00010 2.13577 A12 2.02951 -0.00004 -0.00008 -0.00005 -0.00013 2.02938 A13 1.97568 -0.00001 -0.00017 0.00015 -0.00002 1.97566 A14 1.91003 0.00000 0.00004 0.00015 0.00019 1.91022 A15 1.90306 -0.00000 -0.00017 -0.00008 -0.00025 1.90280 A16 1.91494 0.00001 0.00008 0.00002 0.00010 1.91504 A17 1.91972 -0.00000 -0.00048 0.00019 -0.00029 1.91943 A18 1.83509 0.00000 0.00077 -0.00047 0.00030 1.83539 A19 1.93978 0.00002 0.00001 0.00003 0.00004 1.93982 A20 1.91785 -0.00002 -0.00018 0.00008 -0.00010 1.91775 A21 1.91583 -0.00002 -0.00022 -0.00010 -0.00032 1.91552 A22 1.88981 0.00001 -0.00044 0.00051 0.00007 1.88988 A23 1.93747 0.00000 0.00098 -0.00053 0.00045 1.93792 A24 1.86126 -0.00000 -0.00016 0.00002 -0.00014 1.86112 A25 1.89580 0.00000 -0.00014 -0.00007 -0.00020 1.89560 A26 2.01345 -0.00005 -0.00069 0.00038 -0.00031 2.01313 A27 1.86617 0.00000 -0.00053 0.00025 -0.00028 1.86589 A28 1.95277 0.00005 0.00106 -0.00026 0.00080 1.95357 A29 1.86083 -0.00000 0.00024 -0.00012 0.00012 1.86095 A30 1.86659 0.00000 0.00006 -0.00020 -0.00014 1.86645 A31 2.16716 -0.00007 -0.00037 0.00019 -0.00017 2.16699 A32 2.00840 0.00005 0.00046 -0.00014 0.00032 2.00872 A33 2.10761 0.00002 -0.00010 -0.00005 -0.00014 2.10747 A34 2.11313 0.00001 0.00003 0.00001 0.00004 2.11318 A35 2.14607 -0.00002 -0.00006 -0.00002 -0.00008 2.14599 A36 2.02398 0.00001 0.00003 0.00000 0.00003 2.02402 A37 1.93293 0.00002 -0.00007 0.00015 0.00008 1.93301 A38 1.95029 -0.00002 -0.00000 -0.00017 -0.00017 1.95012 A39 1.95048 -0.00000 0.00053 -0.00031 0.00022 1.95070 A40 1.88559 0.00000 -0.00088 0.00063 -0.00025 1.88535 A41 1.85741 -0.00001 0.00077 -0.00054 0.00023 1.85764 A42 1.88328 0.00000 -0.00036 0.00025 -0.00011 1.88317 A43 1.94009 0.00001 -0.00006 0.00009 0.00004 1.94012 A44 1.94216 -0.00001 0.00014 -0.00015 -0.00001 1.94215 A45 1.95166 -0.00001 0.00010 -0.00010 -0.00000 1.95165 A46 1.85621 -0.00000 0.00072 -0.00051 0.00021 1.85642 A47 1.88372 0.00000 -0.00041 0.00033 -0.00008 1.88365 A48 1.88609 0.00000 -0.00050 0.00035 -0.00015 1.88594 D1 0.30337 -0.00000 0.00172 -0.00037 0.00135 0.30472 D2 -2.83968 -0.00000 0.00026 0.00056 0.00083 -2.83885 D3 2.44049 0.00000 0.00140 0.00018 0.00158 2.44206 D4 -0.70256 0.00000 -0.00006 0.00111 0.00105 -0.70151 D5 -1.83211 0.00003 0.00205 -0.00006 0.00199 -1.83012 D6 1.30802 0.00003 0.00059 0.00088 0.00146 1.30949 D7 -0.82359 0.00001 -0.00097 0.00007 -0.00090 -0.82449 D8 -3.03168 -0.00003 -0.00175 0.00017 -0.00157 -3.03325 D9 1.17842 0.00000 -0.00103 0.00002 -0.00101 1.17741 D10 -2.96290 0.00001 -0.00104 -0.00013 -0.00117 -2.96407 D11 1.11220 -0.00002 -0.00182 -0.00003 -0.00185 1.11035 D12 -0.96089 0.00000 -0.00110 -0.00018 -0.00128 -0.96217 D13 1.29934 0.00001 -0.00182 0.00024 -0.00158 1.29776 D14 -0.90875 -0.00003 -0.00260 0.00035 -0.00225 -0.91100 D15 -2.98184 0.00000 -0.00188 0.00019 -0.00168 -2.98352 D16 0.01514 -0.00001 -0.00188 0.00081 -0.00107 0.01407 D17 -3.11895 -0.00001 -0.00060 -0.00005 -0.00065 -3.11960 D18 -3.12497 -0.00001 -0.00039 -0.00014 -0.00053 -3.12549 D19 0.02413 -0.00001 0.00090 -0.00101 -0.00011 0.02402 D20 0.22411 -0.00001 0.00115 -0.00088 0.00026 0.22437 D21 2.36591 -0.00000 0.00116 -0.00064 0.00052 2.36643 D22 -1.91875 0.00000 0.00201 -0.00117 0.00084 -1.91791 D23 -2.92456 -0.00001 -0.00006 -0.00007 -0.00013 -2.92469 D24 -0.78275 -0.00000 -0.00005 0.00017 0.00012 -0.78262 D25 1.21578 0.00000 0.00080 -0.00036 0.00044 1.21622 D26 2.13130 -0.00000 -0.00058 0.00023 -0.00035 2.13095 D27 -2.08644 -0.00000 0.00038 -0.00045 -0.00007 -2.08651 D28 0.02467 -0.00001 -0.00009 -0.00018 -0.00027 0.02439 D29 -1.00315 -0.00000 0.00064 -0.00059 0.00005 -1.00310 D30 1.06230 -0.00000 0.00160 -0.00127 0.00033 1.06263 D31 -3.10978 -0.00001 0.00113 -0.00101 0.00013 -3.10965 D32 -0.77192 -0.00000 -0.00053 0.00056 0.00002 -0.77190 D33 1.31953 0.00001 -0.00119 0.00126 0.00007 1.31960 D34 -2.92202 -0.00001 -0.00163 0.00128 -0.00035 -2.92237 D35 -2.91101 -0.00000 -0.00053 0.00024 -0.00029 -2.91129 D36 -0.81955 0.00001 -0.00119 0.00095 -0.00024 -0.81979 D37 1.22208 -0.00001 -0.00163 0.00097 -0.00066 1.22142 D38 1.36166 -0.00001 -0.00123 0.00070 -0.00053 1.36112 D39 -2.83007 0.00000 -0.00189 0.00140 -0.00049 -2.83056 D40 -0.78844 -0.00002 -0.00233 0.00142 -0.00091 -0.78935 D41 1.07826 0.00000 0.00062 -0.00032 0.00029 1.07856 D42 -2.96225 -0.00003 0.00040 -0.00007 0.00033 -2.96192 D43 -0.92723 0.00000 0.00118 -0.00052 0.00066 -0.92657 D44 -1.02979 0.00001 0.00112 -0.00077 0.00035 -1.02943 D45 1.21289 -0.00002 0.00090 -0.00051 0.00039 1.21328 D46 -3.03528 0.00001 0.00168 -0.00096 0.00072 -3.03456 D47 -3.06729 0.00000 0.00103 -0.00080 0.00023 -3.06706 D48 -0.82461 -0.00003 0.00081 -0.00054 0.00026 -0.82435 D49 1.21041 -0.00000 0.00159 -0.00100 0.00059 1.21100 D50 0.41802 -0.00001 -0.00402 -0.00215 -0.00616 0.41186 D51 -2.72719 -0.00001 -0.00347 -0.00169 -0.00516 -2.73236 D52 -1.76078 -0.00001 -0.00417 -0.00215 -0.00632 -1.76710 D53 1.37719 -0.00001 -0.00363 -0.00169 -0.00532 1.37187 D54 2.49087 -0.00003 -0.00507 -0.00174 -0.00681 2.48407 D55 -0.65434 -0.00003 -0.00452 -0.00129 -0.00581 -0.66015 D56 3.12034 0.00001 0.00029 0.00041 0.00070 3.12104 D57 -0.02350 0.00001 0.00051 0.00020 0.00072 -0.02279 D58 -0.01744 0.00000 -0.00029 -0.00007 -0.00035 -0.01779 D59 3.12190 0.00001 -0.00006 -0.00028 -0.00034 3.12156 D60 1.11041 -0.00002 0.00219 -0.00327 -0.00108 1.10933 D61 -3.06964 -0.00001 0.00103 -0.00248 -0.00145 -3.07110 D62 -0.95725 -0.00002 0.00093 -0.00250 -0.00157 -0.95882 D63 -2.03466 -0.00001 0.00271 -0.00283 -0.00012 -2.03479 D64 0.06847 -0.00001 0.00154 -0.00204 -0.00049 0.06798 D65 2.18086 -0.00002 0.00145 -0.00206 -0.00061 2.18025 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014024 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-6.806559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000814 0.016349 0.001206 2 6 0 0.012899 0.048633 1.510367 3 6 0 1.119444 -0.002115 2.263840 4 6 0 2.496396 -0.081241 1.637622 5 6 0 2.494001 0.217959 0.131622 6 6 0 1.325936 -0.504928 -0.578880 7 6 0 1.448290 -0.429494 -2.094373 8 6 0 0.754758 0.417687 -2.862543 9 1 0 0.895705 0.441766 -3.940460 10 1 0 0.024651 1.114434 -2.463020 11 6 0 2.435186 -1.397418 -2.706923 12 1 0 2.120652 -2.436129 -2.533624 13 1 0 2.531730 -1.248583 -3.786762 14 1 0 3.433801 -1.296878 -2.261847 15 1 0 1.399711 -1.569688 -0.303300 16 1 0 2.382789 1.297935 -0.034402 17 1 0 3.457998 -0.069018 -0.304662 18 1 0 3.173904 0.615222 2.153418 19 1 0 2.917894 -1.083095 1.821876 20 6 0 1.071029 0.005730 3.769973 21 1 0 1.560199 -0.886076 4.187457 22 1 0 1.605546 0.873530 4.181736 23 1 0 0.042341 0.032012 4.143970 24 1 0 -0.957944 0.120304 2.001478 25 1 0 -0.830872 -0.606934 -0.354306 26 1 0 -0.207466 1.028934 -0.376340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509555 0.000000 3 C 2.524121 1.339678 0.000000 4 C 2.985853 2.490144 1.514730 0.000000 5 C 2.504724 2.843497 2.546408 1.535435 0.000000 6 C 1.537588 2.528922 2.894221 2.542119 1.546530 7 C 2.585617 3.909360 4.391447 3.891991 2.543179 8 C 2.988405 4.450718 5.156455 4.851157 3.468413 9 H 4.064300 5.535829 6.224180 5.826727 4.380239 10 H 2.697919 4.113863 4.978800 4.935020 3.692361 11 C 3.906260 5.073861 5.327901 4.539949 3.266533 12 H 4.115061 5.193315 5.471974 4.804786 3.779829 13 H 4.728032 6.007233 6.337035 5.548682 4.184005 14 H 4.316408 5.267121 5.245427 4.190748 2.984401 15 H 2.136621 2.798499 3.020934 2.680555 2.140633 16 H 2.705095 3.092482 2.927129 2.170414 1.098308 17 H 3.471739 3.895751 3.474265 2.167325 1.096353 18 H 3.880614 3.275131 2.148047 1.100056 2.169733 19 H 3.610122 3.133184 2.144359 1.102417 2.174715 20 C 3.917790 2.495456 1.506932 2.566351 3.912479 21 H 4.557494 3.230268 2.162396 2.832999 4.305888 22 H 4.559250 3.217638 2.163649 2.859671 4.197922 23 H 4.143002 2.633820 2.167073 3.509557 4.705757 24 H 2.220610 1.090350 2.097465 3.479292 3.927063 25 H 1.098440 2.149121 3.320275 3.913419 3.459965 26 H 1.100568 2.137572 3.129585 3.549564 2.865943 6 7 8 9 10 6 C 0.000000 7 C 1.522295 0.000000 8 C 2.528355 1.337456 0.000000 9 H 3.518742 2.114824 1.087359 0.000000 10 H 2.804578 2.132220 1.085418 1.842294 0.000000 11 C 2.560380 1.511972 2.478440 2.697076 3.489924 12 H 2.860443 2.161388 3.180900 3.429572 4.123676 13 H 3.506775 2.170007 2.605430 2.357431 3.690744 14 H 2.811167 2.173168 3.236950 3.504648 4.180575 15 H 1.102317 2.123757 3.303839 4.186753 3.709406 16 H 2.159562 2.846187 3.379897 4.266349 3.390084 17 H 2.193377 2.715131 3.753285 4.477195 4.224564 18 H 3.483557 4.702435 5.572356 6.508119 5.610570 19 H 2.938067 4.233668 5.373574 6.294360 5.617858 20 C 4.386145 5.892563 6.652820 7.724742 6.416723 21 H 4.787287 6.299395 7.214640 8.262430 7.112579 22 H 4.964050 6.411876 7.110099 8.164580 6.834475 23 H 4.923538 6.411443 7.053191 8.139664 6.695092 24 H 3.502180 4.782074 5.165315 6.232653 4.678196 25 H 2.170866 2.872961 3.139320 4.115986 2.853367 26 H 2.178319 2.796458 2.735087 3.776864 2.101290 11 12 13 14 15 11 C 0.000000 12 H 1.099038 0.000000 13 H 1.094315 1.774713 0.000000 14 H 1.097922 1.759579 1.772408 0.000000 15 H 2.622840 2.498964 3.676830 2.836875 0.000000 16 H 3.796056 4.500896 4.537306 3.577596 3.043356 17 H 2.929445 3.515676 3.791354 2.310584 2.547265 18 H 5.312187 5.691084 6.258745 4.818531 3.735915 19 H 4.565285 4.629976 5.624352 4.121731 2.656695 20 C 6.766087 6.841032 7.798153 6.607749 4.379673 21 H 6.968468 6.920238 8.041359 6.728497 4.545325 22 H 7.300626 7.504348 8.298081 7.040807 5.111481 23 H 7.396196 7.416290 8.410320 7.369020 4.917937 24 H 5.998821 6.048161 6.896042 6.282656 3.704944 25 H 4.102050 4.099619 4.847738 4.722518 2.430020 26 H 4.278132 4.699007 4.931658 4.714167 3.056336 16 17 18 19 20 16 H 0.000000 17 H 1.760022 0.000000 18 H 2.424565 2.567304 0.000000 19 H 3.066172 2.417071 1.749212 0.000000 20 C 4.226556 4.722908 2.721547 2.896814 0.000000 21 H 4.823966 4.944528 2.999209 2.734616 1.099499 22 H 4.308137 4.944466 2.576925 3.334603 1.099243 23 H 4.953690 5.609568 3.756211 3.860620 1.094880 24 H 4.085598 4.985446 4.164156 4.062333 2.693962 25 H 3.749464 4.322757 4.880632 4.360705 4.582822 26 H 2.626538 3.827044 4.243170 4.365856 4.457960 21 22 23 24 25 21 H 0.000000 22 H 1.760199 0.000000 23 H 1.774449 1.775722 0.000000 24 H 3.483152 3.448530 2.366144 0.000000 25 H 5.140306 5.357573 4.626579 2.468752 0.000000 26 H 5.255487 4.907874 4.635672 2.653835 1.750767 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026135 1.355922 -0.172960 2 6 0 -1.524335 1.186352 -0.246425 3 6 0 -2.170280 0.030396 -0.043304 4 6 0 -1.422257 -1.239644 0.305788 5 6 0 0.040890 -0.991013 0.699419 6 6 0 0.715359 0.012104 -0.265259 7 6 0 2.220851 0.082506 -0.050974 8 6 0 2.838476 1.057832 0.624353 9 1 0 3.916878 1.048381 0.763309 10 1 0 2.310240 1.898985 1.062029 11 6 0 3.009335 -1.053475 -0.662447 12 1 0 2.912915 -1.049440 -1.757240 13 1 0 4.073462 -0.986833 -0.416040 14 1 0 2.644797 -2.031593 -0.322107 15 1 0 0.553799 -0.373812 -1.285096 16 1 0 0.089095 -0.577287 1.715681 17 1 0 0.585356 -1.942355 0.721702 18 1 0 -1.943644 -1.758771 1.123581 19 1 0 -1.469343 -1.931486 -0.551218 20 6 0 -3.668312 -0.087466 -0.156683 21 1 0 -3.951609 -0.840394 -0.906176 22 1 0 -4.115904 -0.412396 0.793272 23 1 0 -4.130877 0.862928 -0.442249 24 1 0 -2.102467 2.080590 -0.480875 25 1 0 0.315755 2.024509 -0.974629 26 1 0 0.229996 1.867885 0.767008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375872 0.7326616 0.6420064 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5637219363 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000218 -0.000011 0.000053 Ang= 0.03 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) = -390.676059840 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0102 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 -0.000062807 0.000005503 0.000036883 2 6 0.000013553 0.000009011 0.000012298 3 6 -0.000022501 0.000003785 -0.000026292 4 6 0.000000440 0.000013460 0.000012793 5 6 -0.000029293 -0.000001934 -0.000024727 6 6 0.000031758 -0.000026773 0.000020137 7 6 0.000026910 -0.000026626 -0.000028346 8 6 -0.000013836 0.000019191 -0.000001710 9 1 -0.000004760 -0.000008211 -0.000003762 10 1 0.000012106 0.000003392 0.000005435 11 6 -0.000032159 -0.000004642 -0.000031779 12 1 0.000032961 0.000011365 0.000032086 13 1 -0.000013183 0.000011104 0.000010386 14 1 0.000017191 0.000002170 -0.000000468 15 1 -0.000001470 0.000004792 -0.000014785 16 1 0.000014958 0.000004435 0.000006035 17 1 -0.000008465 -0.000006028 0.000007055 18 1 -0.000003580 -0.000012691 -0.000008476 19 1 0.000005592 0.000007914 0.000012843 20 6 -0.000025192 -0.000005429 0.000009657 21 1 0.000011529 0.000007071 0.000007263 22 1 0.000015597 -0.000013090 -0.000005896 23 1 0.000000960 0.000002148 -0.000011993 24 1 0.000002006 -0.000018814 -0.000003940 25 1 0.000007284 0.000025098 0.000011431 26 1 0.000024400 -0.000006201 -0.000022125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062807 RMS 0.000017581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039078 RMS 0.000010850 Search for a local minimum. Step number 7 out of a maximum of 149 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 1 2 3 4 5 6 7 DE= -8.76D-07 DEPred=-6.81D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00374 0.00514 0.00643 0.00652 Eigenvalues --- 0.01098 0.01210 0.01258 0.01670 0.02829 Eigenvalues --- 0.02853 0.02929 0.03126 0.03999 0.04130 Eigenvalues --- 0.04985 0.05183 0.05502 0.05717 0.06278 Eigenvalues --- 0.06921 0.06998 0.07144 0.07446 0.07999 Eigenvalues --- 0.08226 0.09497 0.09656 0.10301 0.12015 Eigenvalues --- 0.14961 0.15822 0.15972 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16079 0.16131 0.16254 Eigenvalues --- 0.18538 0.20084 0.23178 0.24665 0.25053 Eigenvalues --- 0.26201 0.27545 0.28146 0.28652 0.31009 Eigenvalues --- 0.31124 0.31396 0.31587 0.31856 0.31967 Eigenvalues --- 0.32004 0.32034 0.32055 0.32107 0.32154 Eigenvalues --- 0.32217 0.32222 0.32240 0.32348 0.32758 Eigenvalues --- 0.33087 0.33338 0.33539 0.34308 0.35136 Eigenvalues --- 0.54932 0.57021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.14100017D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.65316 -2.00000 0.32109 0.05815 -0.04241 RFO-DIIS coefs: 0.01001 Iteration 1 RMS(Cart)= 0.00589690 RMS(Int)= 0.00001503 Iteration 2 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85264 -0.00001 0.00039 -0.00019 0.00020 2.85284 R2 2.90562 0.00004 -0.00004 0.00014 0.00010 2.90572 R3 2.07575 -0.00002 -0.00009 -0.00005 -0.00014 2.07561 R4 2.07977 -0.00000 0.00007 -0.00004 0.00003 2.07980 R5 2.53162 -0.00002 -0.00001 -0.00006 -0.00007 2.53156 R6 2.06046 -0.00000 -0.00004 -0.00001 -0.00005 2.06041 R7 2.86243 -0.00000 -0.00010 0.00008 -0.00002 2.86240 R8 2.84769 -0.00000 0.00015 -0.00008 0.00007 2.84776 R9 2.90155 0.00001 0.00031 -0.00010 0.00021 2.90176 R10 2.07880 -0.00001 -0.00002 -0.00007 -0.00009 2.07871 R11 2.08327 -0.00000 -0.00000 -0.00000 -0.00001 2.08326 R12 2.92252 -0.00002 -0.00021 -0.00005 -0.00027 2.92225 R13 2.07550 0.00000 0.00005 -0.00004 0.00001 2.07551 R14 2.07181 -0.00001 0.00006 -0.00011 -0.00005 2.07176 R15 2.87672 0.00002 -0.00004 0.00007 0.00003 2.87675 R16 2.08308 -0.00001 0.00006 0.00004 0.00009 2.08317 R17 2.52743 0.00001 0.00007 -0.00004 0.00003 2.52746 R18 2.85721 -0.00001 -0.00001 0.00006 0.00004 2.85725 R19 2.05481 0.00000 0.00006 -0.00008 -0.00002 2.05479 R20 2.05114 -0.00000 0.00004 -0.00011 -0.00008 2.05106 R21 2.07688 -0.00001 0.00004 -0.00009 -0.00005 2.07684 R22 2.06796 -0.00001 0.00005 -0.00009 -0.00004 2.06792 R23 2.07477 0.00002 0.00003 -0.00007 -0.00004 2.07473 R24 2.07775 0.00000 0.00005 -0.00007 -0.00002 2.07774 R25 2.07727 -0.00000 0.00002 -0.00005 -0.00003 2.07723 R26 2.06902 -0.00001 0.00007 -0.00008 -0.00001 2.06901 A1 1.95791 -0.00000 -0.00014 0.00000 -0.00013 1.95778 A2 1.91959 -0.00001 0.00023 -0.00007 0.00017 1.91976 A3 1.90159 0.00002 0.00001 -0.00013 -0.00012 1.90147 A4 1.91564 0.00001 0.00018 0.00007 0.00025 1.91589 A5 1.92367 -0.00003 -0.00059 0.00011 -0.00048 1.92319 A6 1.84185 0.00000 0.00034 0.00000 0.00034 1.84220 A7 2.17497 -0.00000 -0.00011 -0.00011 -0.00021 2.17476 A8 2.03150 -0.00000 0.00004 0.00006 0.00010 2.03159 A9 2.07671 0.00000 0.00006 0.00005 0.00012 2.07683 A10 2.11801 0.00001 0.00007 -0.00004 0.00003 2.11804 A11 2.13577 0.00000 0.00013 -0.00005 0.00008 2.13585 A12 2.02938 -0.00001 -0.00021 0.00009 -0.00012 2.02926 A13 1.97566 -0.00000 0.00003 0.00011 0.00013 1.97579 A14 1.91022 0.00000 0.00016 0.00001 0.00017 1.91039 A15 1.90280 -0.00000 -0.00036 0.00016 -0.00021 1.90259 A16 1.91504 -0.00000 0.00020 -0.00022 -0.00002 1.91502 A17 1.91943 0.00001 -0.00021 0.00004 -0.00018 1.91926 A18 1.83539 -0.00001 0.00020 -0.00010 0.00010 1.83549 A19 1.93982 -0.00000 0.00022 -0.00015 0.00007 1.93989 A20 1.91775 -0.00001 -0.00015 0.00005 -0.00010 1.91765 A21 1.91552 0.00000 -0.00035 -0.00005 -0.00041 1.91511 A22 1.88988 0.00001 0.00019 -0.00005 0.00014 1.89002 A23 1.93792 -0.00001 0.00024 0.00014 0.00039 1.93830 A24 1.86112 -0.00000 -0.00017 0.00008 -0.00009 1.86104 A25 1.89560 -0.00001 -0.00013 -0.00021 -0.00034 1.89526 A26 2.01313 -0.00001 -0.00045 0.00024 -0.00021 2.01292 A27 1.86589 0.00001 -0.00026 0.00028 0.00001 1.86591 A28 1.95357 0.00001 0.00070 0.00014 0.00084 1.95441 A29 1.86095 -0.00000 0.00020 -0.00019 0.00001 1.86095 A30 1.86645 -0.00001 -0.00005 -0.00027 -0.00032 1.86613 A31 2.16699 -0.00003 -0.00029 0.00015 -0.00015 2.16684 A32 2.00872 0.00002 0.00030 0.00012 0.00042 2.00914 A33 2.10747 0.00000 -0.00000 -0.00026 -0.00026 2.10721 A34 2.11318 0.00000 0.00009 -0.00013 -0.00004 2.11314 A35 2.14599 -0.00001 -0.00017 0.00016 -0.00001 2.14598 A36 2.02402 0.00001 0.00008 -0.00003 0.00005 2.02406 A37 1.93301 0.00001 0.00024 -0.00006 0.00018 1.93320 A38 1.95012 -0.00002 -0.00021 -0.00010 -0.00031 1.94980 A39 1.95070 0.00000 -0.00001 0.00031 0.00030 1.95099 A40 1.88535 0.00002 0.00003 -0.00001 0.00002 1.88537 A41 1.85764 -0.00002 0.00004 -0.00005 -0.00000 1.85764 A42 1.88317 0.00001 -0.00009 -0.00009 -0.00018 1.88299 A43 1.94012 0.00001 0.00011 -0.00002 0.00009 1.94021 A44 1.94215 -0.00001 -0.00007 -0.00005 -0.00012 1.94203 A45 1.95165 -0.00001 -0.00005 0.00004 -0.00001 1.95164 A46 1.85642 -0.00001 0.00003 -0.00003 0.00001 1.85643 A47 1.88365 0.00001 0.00001 0.00002 0.00003 1.88368 A48 1.88594 0.00001 -0.00004 0.00003 -0.00000 1.88594 D1 0.30472 -0.00000 0.00139 0.00043 0.00183 0.30655 D2 -2.83885 0.00000 0.00114 0.00054 0.00167 -2.83718 D3 2.44206 0.00001 0.00169 0.00048 0.00217 2.44424 D4 -0.70151 0.00001 0.00144 0.00058 0.00202 -0.69949 D5 -1.83012 0.00001 0.00223 0.00038 0.00261 -1.82751 D6 1.30949 0.00002 0.00198 0.00048 0.00246 1.31194 D7 -0.82449 -0.00000 -0.00079 -0.00061 -0.00141 -0.82590 D8 -3.03325 -0.00001 -0.00128 -0.00080 -0.00209 -3.03534 D9 1.17741 -0.00000 -0.00076 -0.00080 -0.00156 1.17585 D10 -2.96407 0.00000 -0.00113 -0.00058 -0.00171 -2.96578 D11 1.11035 -0.00001 -0.00162 -0.00077 -0.00239 1.10797 D12 -0.96217 -0.00000 -0.00109 -0.00077 -0.00186 -0.96403 D13 1.29776 0.00001 -0.00130 -0.00069 -0.00199 1.29577 D14 -0.91100 0.00000 -0.00179 -0.00088 -0.00267 -0.91367 D15 -2.98352 0.00001 -0.00126 -0.00088 -0.00214 -2.98566 D16 0.01407 0.00000 -0.00093 0.00003 -0.00090 0.01317 D17 -3.11960 0.00000 -0.00056 0.00022 -0.00034 -3.11994 D18 -3.12549 -0.00000 -0.00066 -0.00008 -0.00074 -3.12623 D19 0.02402 -0.00000 -0.00030 0.00012 -0.00018 0.02384 D20 0.22437 -0.00000 -0.00018 -0.00025 -0.00043 0.22394 D21 2.36643 -0.00000 0.00021 -0.00046 -0.00024 2.36619 D22 -1.91791 -0.00001 0.00034 -0.00048 -0.00014 -1.91805 D23 -2.92469 -0.00000 -0.00052 -0.00044 -0.00096 -2.92564 D24 -0.78262 -0.00000 -0.00012 -0.00064 -0.00077 -0.78339 D25 1.21622 -0.00001 0.00000 -0.00067 -0.00067 1.21555 D26 2.13095 0.00001 -0.00074 0.00004 -0.00070 2.13025 D27 -2.08651 -0.00001 -0.00067 -0.00003 -0.00070 -2.08722 D28 0.02439 -0.00000 -0.00080 0.00000 -0.00079 0.02360 D29 -1.00310 0.00000 -0.00040 0.00023 -0.00017 -1.00326 D30 1.06263 -0.00001 -0.00033 0.00015 -0.00017 1.06245 D31 -3.10965 -0.00001 -0.00045 0.00019 -0.00026 -3.10991 D32 -0.77190 -0.00001 0.00056 0.00004 0.00060 -0.77130 D33 1.31960 0.00001 0.00084 -0.00010 0.00075 1.32034 D34 -2.92237 0.00000 0.00034 -0.00000 0.00034 -2.92203 D35 -2.91129 -0.00001 0.00019 0.00011 0.00030 -2.91099 D36 -0.81979 0.00000 0.00047 -0.00002 0.00045 -0.81934 D37 1.22142 -0.00000 -0.00003 0.00007 0.00005 1.22147 D38 1.36112 -0.00000 -0.00005 0.00034 0.00029 1.36142 D39 -2.83056 0.00001 0.00024 0.00021 0.00044 -2.83012 D40 -0.78935 0.00000 -0.00026 0.00030 0.00004 -0.78931 D41 1.07856 0.00000 -0.00008 0.00030 0.00022 1.07877 D42 -2.96192 -0.00001 -0.00025 0.00055 0.00030 -2.96162 D43 -0.92657 -0.00001 0.00019 0.00018 0.00037 -0.92621 D44 -1.02943 0.00000 -0.00016 0.00037 0.00021 -1.02922 D45 1.21328 -0.00000 -0.00033 0.00062 0.00029 1.21357 D46 -3.03456 -0.00000 0.00011 0.00025 0.00036 -3.03421 D47 -3.06706 -0.00000 -0.00020 0.00022 0.00002 -3.06704 D48 -0.82435 -0.00001 -0.00037 0.00047 0.00010 -0.82424 D49 1.21100 -0.00001 0.00007 0.00010 0.00017 1.21116 D50 0.41186 -0.00001 -0.00547 -0.00446 -0.00994 0.40192 D51 -2.73236 -0.00002 -0.00493 -0.00382 -0.00874 -2.74110 D52 -1.76710 -0.00001 -0.00553 -0.00448 -0.01001 -1.77712 D53 1.37187 -0.00001 -0.00498 -0.00384 -0.00882 1.36305 D54 2.48407 -0.00001 -0.00612 -0.00416 -0.01028 2.47379 D55 -0.66015 -0.00001 -0.00557 -0.00352 -0.00908 -0.66923 D56 3.12104 0.00001 0.00041 0.00098 0.00139 3.12244 D57 -0.02279 0.00001 0.00061 0.00074 0.00135 -0.02144 D58 -0.01779 0.00001 -0.00016 0.00030 0.00013 -0.01766 D59 3.12156 0.00001 0.00003 0.00006 0.00009 3.12165 D60 1.10933 -0.00003 -0.00330 -0.00204 -0.00534 1.10399 D61 -3.07110 -0.00001 -0.00324 -0.00216 -0.00540 -3.07650 D62 -0.95882 -0.00001 -0.00350 -0.00214 -0.00565 -0.96446 D63 -2.03479 -0.00003 -0.00277 -0.00142 -0.00419 -2.03897 D64 0.06798 -0.00001 -0.00271 -0.00154 -0.00425 0.06373 D65 2.18025 -0.00002 -0.00298 -0.00152 -0.00449 2.17576 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.026978 0.001800 NO RMS Displacement 0.005897 0.001200 NO Predicted change in Energy=-5.148199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001654 0.021501 0.000911 2 6 0 0.013079 0.051993 1.510220 3 6 0 1.119287 -0.001876 2.263906 4 6 0 2.496193 -0.084193 1.638022 5 6 0 2.495063 0.215080 0.131924 6 6 0 1.325187 -0.504225 -0.578926 7 6 0 1.447374 -0.430073 -2.094511 8 6 0 0.748122 0.411337 -2.863869 9 1 0 0.888138 0.434066 -3.941923 10 1 0 0.014094 1.104381 -2.465203 11 6 0 2.439729 -1.392973 -2.706215 12 1 0 2.134167 -2.433374 -2.527252 13 1 0 2.531030 -1.248045 -3.787021 14 1 0 3.439240 -1.282602 -2.265557 15 1 0 1.395491 -1.569204 -0.303085 16 1 0 2.387232 1.295424 -0.033983 17 1 0 3.458532 -0.074617 -0.303667 18 1 0 3.175363 0.610432 2.154009 19 1 0 2.914988 -1.087193 1.822183 20 6 0 1.070624 0.004708 3.770074 21 1 0 1.557105 -0.888864 4.186902 22 1 0 1.607610 0.870589 4.182616 23 1 0 0.041957 0.033723 4.143901 24 1 0 -0.957773 0.125187 2.001030 25 1 0 -0.832338 -0.597811 -0.355906 26 1 0 -0.201754 1.035530 -0.375457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509660 0.000000 3 C 2.524043 1.339642 0.000000 4 C 2.985637 2.490127 1.514719 0.000000 5 C 2.504342 2.843684 2.546601 1.535545 0.000000 6 C 1.537640 2.528939 2.894208 2.542153 1.546388 7 C 2.585502 3.909434 4.391672 3.892487 2.543793 8 C 2.985992 4.449951 5.157769 4.854722 3.473485 9 H 4.062266 5.535122 6.225415 5.830114 4.384791 10 H 2.693418 4.112360 4.980936 4.940645 3.700153 11 C 3.908130 5.074927 5.327365 4.537455 3.262503 12 H 4.118936 5.193962 5.467847 4.795751 3.770381 13 H 4.728416 6.007573 6.337165 5.548591 4.183319 14 H 4.319092 5.270314 5.247711 4.190877 2.980341 15 H 2.136712 2.797752 3.020306 2.680429 2.140552 16 H 2.704640 3.093103 2.927620 2.170441 1.098315 17 H 3.471601 3.895813 3.474159 2.167105 1.096328 18 H 3.880090 3.275112 2.148126 1.100008 2.169778 19 H 3.610228 3.133072 2.144195 1.102413 2.174679 20 C 3.917853 2.495512 1.506969 2.566280 3.912725 21 H 4.557490 3.230148 2.162487 2.833049 4.305962 22 H 4.559244 3.217815 2.163586 2.859397 4.198259 23 H 4.143204 2.633903 2.167093 3.509503 4.706016 24 H 2.220749 1.090324 2.097481 3.479295 3.927304 25 H 1.098366 2.149279 3.320752 3.913908 3.459822 26 H 1.100583 2.137586 3.128513 3.547787 2.864157 6 7 8 9 10 6 C 0.000000 7 C 1.522310 0.000000 8 C 2.528285 1.337474 0.000000 9 H 3.518686 2.114808 1.087347 0.000000 10 H 2.804393 2.132194 1.085376 1.842276 0.000000 11 C 2.560750 1.511994 2.478290 2.696753 3.489780 12 H 2.858678 2.161519 3.182266 3.431632 4.124836 13 H 3.507022 2.169788 2.604711 2.356392 3.689997 14 H 2.814217 2.173382 3.235664 3.502181 4.179613 15 H 1.102367 2.123563 3.301400 4.184692 3.705546 16 H 2.159546 2.847182 3.387705 4.273315 3.402809 17 H 2.193511 2.716289 3.759935 4.483592 4.233961 18 H 3.483467 4.703032 5.577655 6.513286 5.619139 19 H 2.938136 4.233933 5.375871 6.296608 5.621375 20 C 4.386070 5.892735 6.654213 7.726096 6.419051 21 H 4.786945 6.299101 7.215147 8.262897 7.113677 22 H 4.964087 6.412466 7.113550 8.168007 6.840135 23 H 4.923531 6.411559 7.053375 8.139832 6.695322 24 H 3.502033 4.781893 5.163255 6.230689 4.674460 25 H 2.171039 2.871928 3.131471 4.109055 2.839549 26 H 2.178025 2.796920 2.735704 3.777474 2.101992 11 12 13 14 15 11 C 0.000000 12 H 1.099014 0.000000 13 H 1.094294 1.774690 0.000000 14 H 1.097900 1.759539 1.772256 0.000000 15 H 2.626124 2.497869 3.678369 2.847867 0.000000 16 H 3.790918 4.492701 4.535990 3.568313 3.043363 17 H 2.923741 3.501715 3.790904 2.304043 2.547534 18 H 5.308161 5.680057 6.258190 4.815160 3.735782 19 H 4.563526 4.619466 5.624631 4.125851 2.656684 20 C 6.765374 6.836057 7.798196 6.610321 4.378740 21 H 6.967655 6.913637 8.041205 6.732881 4.544113 22 H 7.298777 7.497718 8.297978 7.040600 5.110685 23 H 7.396544 7.414054 8.410585 7.372611 4.917023 24 H 6.000499 6.050757 6.896306 6.286442 3.703749 25 H 4.106417 4.109037 4.848464 4.728857 2.430970 26 H 4.278725 4.703195 4.931692 4.712011 3.056316 16 17 18 19 20 16 H 0.000000 17 H 1.759950 0.000000 18 H 2.424391 2.567030 0.000000 19 H 3.066063 2.416607 1.749239 0.000000 20 C 4.227322 4.722686 2.721855 2.896239 0.000000 21 H 4.824530 4.944050 2.999884 2.734058 1.099491 22 H 4.309061 4.944296 2.576971 3.333736 1.099225 23 H 4.954485 5.609419 3.756395 3.860199 1.094872 24 H 4.086538 4.985509 4.164334 4.062035 2.694147 25 H 3.748814 4.322965 4.880696 4.361882 4.583449 26 H 2.624309 3.825607 4.240733 4.364591 4.457238 21 22 23 24 25 21 H 0.000000 22 H 1.760184 0.000000 23 H 1.774455 1.775701 0.000000 24 H 3.482951 3.449077 2.366373 0.000000 25 H 5.141133 5.357959 4.627255 2.468523 0.000000 26 H 5.254712 4.906835 4.635473 2.654803 1.750949 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026066 1.356252 -0.168715 2 6 0 -1.524324 1.187016 -0.243930 3 6 0 -2.170389 0.030776 -0.043056 4 6 0 -1.422589 -1.239984 0.303842 5 6 0 0.040810 -0.992494 0.697683 6 6 0 0.715256 0.012545 -0.264780 7 6 0 2.220968 0.082676 -0.051852 8 6 0 2.840025 1.062444 0.615725 9 1 0 3.918619 1.053457 0.753119 10 1 0 2.312817 1.906855 1.048232 11 6 0 3.008385 -1.057849 -0.656256 12 1 0 2.907267 -1.064255 -1.750590 13 1 0 4.073420 -0.987131 -0.415051 14 1 0 2.647178 -2.033392 -0.305216 15 1 0 0.553068 -0.370849 -1.285523 16 1 0 0.089249 -0.581191 1.714925 17 1 0 0.584652 -1.944210 0.717840 18 1 0 -1.943907 -1.760537 1.120709 19 1 0 -1.469841 -1.930149 -0.554502 20 6 0 -3.668374 -0.087022 -0.157593 21 1 0 -3.951224 -0.838273 -0.908924 22 1 0 -4.116367 -0.414152 0.791398 23 1 0 -4.130888 0.863974 -0.441199 24 1 0 -2.102164 2.081630 -0.477536 25 1 0 0.316618 2.027618 -0.967616 26 1 0 0.229285 1.864449 0.773525 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375569 0.7330087 0.6416263 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5653594118 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000363 -0.000050 0.000067 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676060803 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0102 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 0.000016136 0.000013431 0.000090501 2 6 0.000013541 0.000014682 -0.000061507 3 6 0.000005752 -0.000029991 0.000026258 4 6 -0.000038446 -0.000001344 -0.000052859 5 6 0.000045724 0.000037688 0.000036118 6 6 -0.000055422 -0.000063804 -0.000000877 7 6 0.000029740 0.000000218 -0.000005759 8 6 -0.000000209 0.000010983 0.000005098 9 1 -0.000000922 -0.000003961 -0.000011617 10 1 -0.000001728 0.000007230 0.000002945 11 6 -0.000028955 -0.000010728 -0.000028716 12 1 0.000021893 0.000002840 0.000028195 13 1 -0.000007264 0.000010638 0.000000770 14 1 0.000015037 0.000001698 0.000001465 15 1 0.000005730 0.000005135 -0.000016308 16 1 0.000003781 0.000009064 0.000000509 17 1 -0.000017909 -0.000011997 -0.000000120 18 1 0.000009599 0.000001182 0.000006775 19 1 0.000015389 0.000009957 0.000020713 20 6 -0.000035499 0.000004021 -0.000016572 21 1 0.000014451 0.000001811 0.000003041 22 1 0.000017584 -0.000005519 0.000003571 23 1 -0.000003890 -0.000000306 -0.000009079 24 1 -0.000006838 0.000001012 0.000003306 25 1 -0.000013127 0.000006807 0.000003405 26 1 -0.000004148 -0.000010747 -0.000029257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090501 RMS 0.000022842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056471 RMS 0.000009874 Search for a local minimum. Step number 8 out of a maximum of 149 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 1 2 3 4 5 6 7 8 DE= -9.63D-07 DEPred=-5.15D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00284 0.00512 0.00639 0.00650 Eigenvalues --- 0.01125 0.01226 0.01262 0.01677 0.02822 Eigenvalues --- 0.02856 0.02926 0.03134 0.04012 0.04135 Eigenvalues --- 0.04996 0.05232 0.05512 0.05717 0.06269 Eigenvalues --- 0.06918 0.07005 0.07139 0.07261 0.08043 Eigenvalues --- 0.08166 0.09517 0.09659 0.10140 0.12010 Eigenvalues --- 0.14908 0.15826 0.15962 0.15994 0.16000 Eigenvalues --- 0.16002 0.16012 0.16027 0.16129 0.16158 Eigenvalues --- 0.18525 0.20159 0.23292 0.24632 0.25147 Eigenvalues --- 0.26491 0.27965 0.28207 0.28720 0.31018 Eigenvalues --- 0.31131 0.31382 0.31559 0.31848 0.31886 Eigenvalues --- 0.31977 0.32011 0.32041 0.32126 0.32181 Eigenvalues --- 0.32200 0.32220 0.32241 0.32243 0.33012 Eigenvalues --- 0.33120 0.33231 0.33489 0.34561 0.36228 Eigenvalues --- 0.54783 0.57025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.60136442D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.98329 -2.00000 1.01671 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00419742 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85284 -0.00006 -0.00022 0.00006 -0.00016 2.85268 R2 2.90572 0.00001 0.00015 -0.00013 0.00002 2.90574 R3 2.07561 0.00000 -0.00004 0.00003 -0.00001 2.07560 R4 2.07980 0.00000 -0.00002 0.00005 0.00003 2.07983 R5 2.53156 -0.00000 -0.00005 0.00002 -0.00003 2.53153 R6 2.06041 0.00001 -0.00000 0.00002 0.00001 2.06043 R7 2.86240 -0.00000 0.00001 -0.00008 -0.00007 2.86233 R8 2.84776 -0.00002 -0.00004 -0.00001 -0.00005 2.84771 R9 2.90176 -0.00002 -0.00003 0.00005 0.00002 2.90178 R10 2.07871 0.00001 -0.00003 0.00007 0.00004 2.07875 R11 2.08326 0.00000 0.00001 -0.00001 0.00000 2.08326 R12 2.92225 0.00004 -0.00000 0.00017 0.00016 2.92241 R13 2.07551 0.00001 -0.00004 0.00008 0.00004 2.07556 R14 2.07176 -0.00001 -0.00006 -0.00003 -0.00009 2.07167 R15 2.87675 0.00001 0.00018 -0.00011 0.00007 2.87682 R16 2.08317 -0.00001 -0.00004 0.00005 0.00002 2.08319 R17 2.52746 0.00001 -0.00001 0.00006 0.00005 2.52751 R18 2.85725 -0.00000 -0.00002 0.00005 0.00003 2.85729 R19 2.05479 0.00001 -0.00003 0.00007 0.00004 2.05482 R20 2.05106 0.00001 -0.00006 0.00006 -0.00001 2.05106 R21 2.07684 -0.00000 -0.00007 0.00005 -0.00003 2.07681 R22 2.06792 0.00000 -0.00009 0.00008 -0.00001 2.06791 R23 2.07473 0.00001 0.00005 -0.00002 0.00003 2.07476 R24 2.07774 0.00001 -0.00000 0.00002 0.00002 2.07776 R25 2.07723 0.00001 -0.00001 0.00004 0.00002 2.07726 R26 2.06901 0.00000 -0.00007 0.00006 -0.00000 2.06900 A1 1.95778 0.00000 -0.00000 0.00007 0.00007 1.95785 A2 1.91976 -0.00001 -0.00005 -0.00000 -0.00005 1.91970 A3 1.90147 0.00002 0.00020 0.00006 0.00027 1.90174 A4 1.91589 0.00001 0.00012 0.00006 0.00018 1.91607 A5 1.92319 -0.00002 -0.00021 -0.00020 -0.00041 1.92278 A6 1.84220 -0.00001 -0.00006 0.00001 -0.00006 1.84214 A7 2.17476 0.00001 -0.00004 0.00001 -0.00003 2.17473 A8 2.03159 -0.00000 0.00001 0.00003 0.00003 2.03163 A9 2.07683 -0.00001 0.00003 -0.00003 -0.00000 2.07683 A10 2.11804 -0.00000 -0.00000 -0.00003 -0.00003 2.11801 A11 2.13585 -0.00001 -0.00002 0.00002 0.00000 2.13586 A12 2.02926 0.00001 0.00002 0.00001 0.00003 2.02929 A13 1.97579 0.00000 0.00015 0.00004 0.00019 1.97598 A14 1.91039 0.00000 -0.00003 0.00001 -0.00002 1.91037 A15 1.90259 -0.00000 0.00006 -0.00011 -0.00005 1.90254 A16 1.91502 -0.00000 -0.00012 0.00003 -0.00009 1.91493 A17 1.91926 0.00001 0.00012 0.00002 0.00014 1.91940 A18 1.83549 -0.00001 -0.00020 0.00001 -0.00019 1.83530 A19 1.93989 -0.00001 0.00003 0.00009 0.00012 1.94000 A20 1.91765 0.00000 0.00001 -0.00003 -0.00002 1.91763 A21 1.91511 0.00001 -0.00008 -0.00017 -0.00025 1.91486 A22 1.89002 0.00001 0.00006 0.00004 0.00010 1.89012 A23 1.93830 -0.00001 -0.00008 0.00009 0.00001 1.93831 A24 1.86104 0.00000 0.00006 -0.00002 0.00004 1.86108 A25 1.89526 -0.00001 -0.00014 -0.00010 -0.00024 1.89502 A26 2.01292 0.00000 0.00011 -0.00034 -0.00022 2.01270 A27 1.86591 0.00001 0.00030 -0.00007 0.00022 1.86613 A28 1.95441 0.00000 0.00001 0.00034 0.00035 1.95476 A29 1.86095 0.00000 -0.00011 0.00022 0.00011 1.86106 A30 1.86613 -0.00000 -0.00018 -0.00002 -0.00019 1.86594 A31 2.16684 -0.00001 0.00003 -0.00017 -0.00014 2.16670 A32 2.00914 0.00001 0.00008 0.00026 0.00035 2.00949 A33 2.10721 -0.00000 -0.00011 -0.00009 -0.00020 2.10700 A34 2.11314 -0.00000 -0.00008 0.00004 -0.00004 2.11310 A35 2.14598 0.00000 0.00007 -0.00004 0.00002 2.14600 A36 2.02406 0.00000 0.00001 0.00000 0.00002 2.02408 A37 1.93320 0.00001 0.00009 0.00014 0.00023 1.93343 A38 1.94980 -0.00002 -0.00013 -0.00014 -0.00028 1.94953 A39 1.95099 0.00000 0.00007 0.00005 0.00012 1.95111 A40 1.88537 0.00002 0.00027 -0.00003 0.00024 1.88561 A41 1.85764 -0.00001 -0.00024 0.00010 -0.00014 1.85750 A42 1.88299 0.00000 -0.00006 -0.00011 -0.00017 1.88282 A43 1.94021 -0.00000 0.00005 -0.00008 -0.00003 1.94018 A44 1.94203 0.00000 -0.00010 0.00010 -0.00000 1.94203 A45 1.95164 -0.00001 -0.00000 -0.00003 -0.00003 1.95161 A46 1.85643 -0.00001 -0.00021 0.00005 -0.00015 1.85627 A47 1.88368 0.00001 0.00011 -0.00001 0.00010 1.88378 A48 1.88594 0.00001 0.00015 -0.00003 0.00012 1.88607 D1 0.30655 -0.00000 0.00042 0.00000 0.00042 0.30697 D2 -2.83718 -0.00000 0.00080 -0.00008 0.00073 -2.83645 D3 2.44424 0.00000 0.00053 0.00013 0.00066 2.44490 D4 -0.69949 0.00001 0.00092 0.00005 0.00096 -0.69853 D5 -1.82751 0.00000 0.00054 0.00017 0.00071 -1.82680 D6 1.31194 0.00000 0.00093 0.00009 0.00101 1.31296 D7 -0.82590 -0.00000 -0.00047 -0.00001 -0.00048 -0.82638 D8 -3.03534 0.00000 -0.00045 -0.00012 -0.00057 -3.03591 D9 1.17585 -0.00000 -0.00051 0.00015 -0.00035 1.17550 D10 -2.96578 -0.00000 -0.00048 -0.00010 -0.00058 -2.96636 D11 1.10797 0.00000 -0.00047 -0.00021 -0.00068 1.10729 D12 -0.96403 -0.00000 -0.00053 0.00007 -0.00046 -0.96449 D13 1.29577 0.00001 -0.00035 -0.00003 -0.00038 1.29539 D14 -0.91367 0.00002 -0.00034 -0.00014 -0.00047 -0.91414 D15 -2.98566 0.00001 -0.00040 0.00014 -0.00025 -2.98592 D16 0.01317 0.00001 0.00020 0.00021 0.00042 0.01359 D17 -3.11994 0.00001 0.00032 -0.00019 0.00013 -3.11981 D18 -3.12623 0.00001 -0.00019 0.00030 0.00011 -3.12613 D19 0.02384 0.00000 -0.00007 -0.00011 -0.00018 0.02366 D20 0.22394 -0.00000 -0.00069 -0.00030 -0.00099 0.22295 D21 2.36619 -0.00000 -0.00077 -0.00022 -0.00099 2.36520 D22 -1.91805 -0.00001 -0.00099 -0.00026 -0.00126 -1.91931 D23 -2.92564 0.00000 -0.00081 0.00009 -0.00072 -2.92636 D24 -0.78339 0.00000 -0.00088 0.00016 -0.00072 -0.78411 D25 1.21555 -0.00001 -0.00111 0.00012 -0.00099 1.21456 D26 2.13025 0.00001 -0.00033 -0.00006 -0.00039 2.12986 D27 -2.08722 -0.00001 -0.00062 0.00002 -0.00060 -2.08782 D28 0.02360 0.00000 -0.00050 0.00003 -0.00047 0.02313 D29 -1.00326 0.00000 -0.00022 -0.00044 -0.00066 -1.00392 D30 1.06245 -0.00001 -0.00050 -0.00037 -0.00087 1.06158 D31 -3.10991 -0.00000 -0.00038 -0.00036 -0.00074 -3.11065 D32 -0.77130 -0.00000 0.00056 0.00020 0.00076 -0.77054 D33 1.32034 -0.00000 0.00067 0.00028 0.00095 1.32129 D34 -2.92203 0.00001 0.00069 0.00014 0.00084 -2.92119 D35 -2.91099 -0.00001 0.00059 0.00013 0.00072 -2.91027 D36 -0.81934 -0.00000 0.00069 0.00022 0.00091 -0.81843 D37 1.22147 0.00001 0.00072 0.00008 0.00080 1.22227 D38 1.36142 0.00000 0.00083 0.00009 0.00092 1.36234 D39 -2.83012 0.00001 0.00093 0.00018 0.00111 -2.82901 D40 -0.78931 0.00001 0.00096 0.00004 0.00100 -0.78831 D41 1.07877 0.00000 -0.00008 -0.00008 -0.00017 1.07860 D42 -2.96162 -0.00000 -0.00004 -0.00035 -0.00039 -2.96200 D43 -0.92621 -0.00000 -0.00031 -0.00006 -0.00037 -0.92658 D44 -1.02922 0.00000 -0.00015 -0.00013 -0.00028 -1.02950 D45 1.21357 -0.00000 -0.00011 -0.00039 -0.00050 1.21307 D46 -3.03421 -0.00000 -0.00038 -0.00010 -0.00048 -3.03468 D47 -3.06704 0.00000 -0.00022 -0.00018 -0.00040 -3.06744 D48 -0.82424 -0.00000 -0.00017 -0.00045 -0.00062 -0.82486 D49 1.21116 -0.00001 -0.00044 -0.00016 -0.00060 1.21057 D50 0.40192 -0.00001 -0.00351 -0.00317 -0.00668 0.39524 D51 -2.74110 -0.00001 -0.00335 -0.00230 -0.00565 -2.74674 D52 -1.77712 -0.00000 -0.00342 -0.00305 -0.00647 -1.78358 D53 1.36305 -0.00000 -0.00326 -0.00218 -0.00543 1.35762 D54 2.47379 -0.00000 -0.00319 -0.00348 -0.00667 2.46712 D55 -0.66923 0.00000 -0.00303 -0.00261 -0.00564 -0.67487 D56 3.12244 0.00000 0.00066 0.00055 0.00120 3.12364 D57 -0.02144 0.00000 0.00060 0.00048 0.00107 -0.02037 D58 -0.01766 0.00000 0.00049 -0.00037 0.00012 -0.01754 D59 3.12165 0.00000 0.00043 -0.00044 -0.00002 3.12164 D60 1.10399 -0.00002 -0.00415 -0.00264 -0.00679 1.09720 D61 -3.07650 -0.00001 -0.00383 -0.00267 -0.00651 -3.08300 D62 -0.96446 -0.00001 -0.00395 -0.00288 -0.00684 -0.97130 D63 -2.03897 -0.00002 -0.00399 -0.00180 -0.00579 -2.04476 D64 0.06373 -0.00000 -0.00368 -0.00183 -0.00551 0.05822 D65 2.17576 -0.00001 -0.00380 -0.00204 -0.00584 2.16991 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.021327 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-2.103513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002312 0.024543 0.000749 2 6 0 0.013288 0.054466 1.509987 3 6 0 1.119141 -0.001878 2.263983 4 6 0 2.496049 -0.086169 1.638462 5 6 0 2.495967 0.212778 0.132287 6 6 0 1.324743 -0.504159 -0.578921 7 6 0 1.446912 -0.430304 -2.094558 8 6 0 0.743964 0.407630 -2.864387 9 1 0 0.883228 0.429687 -3.942572 10 1 0 0.007487 1.098244 -2.466030 11 6 0 2.442563 -1.389901 -2.706138 12 1 0 2.144483 -2.431393 -2.521097 13 1 0 2.528225 -1.249079 -3.787942 14 1 0 3.443361 -1.271316 -2.270524 15 1 0 1.392788 -1.569343 -0.303267 16 1 0 2.390674 1.293359 -0.033862 17 1 0 3.458951 -0.079209 -0.302729 18 1 0 3.176027 0.607656 2.154500 19 1 0 2.913512 -1.089622 1.823181 20 6 0 1.070026 0.004087 3.770113 21 1 0 1.554329 -0.890824 4.186631 22 1 0 1.609066 0.868421 4.183250 23 1 0 0.041303 0.035375 4.143600 24 1 0 -0.957592 0.129120 2.000539 25 1 0 -0.833202 -0.592436 -0.356522 26 1 0 -0.198210 1.039166 -0.375611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509574 0.000000 3 C 2.523932 1.339625 0.000000 4 C 2.985479 2.490058 1.514681 0.000000 5 C 2.504206 2.843733 2.546734 1.535556 0.000000 6 C 1.537649 2.528935 2.894246 2.542333 1.546474 7 C 2.585356 3.909351 4.391795 3.892885 2.544192 8 C 2.984260 4.449018 5.158355 4.856880 3.476713 9 H 4.060781 5.534256 6.226013 5.832259 4.387762 10 H 2.690328 4.110745 4.981874 4.943949 3.705110 11 C 3.909311 5.075754 5.327303 4.536311 3.260075 12 H 4.120708 5.193374 5.463595 4.788069 3.762397 13 H 4.728269 6.007677 6.337730 5.549707 4.184048 14 H 4.321892 5.274028 5.251212 4.193107 2.978858 15 H 2.136896 2.797797 3.020364 2.680914 2.140716 16 H 2.704692 3.093588 2.928229 2.170453 1.098338 17 H 3.471486 3.895690 3.474003 2.166898 1.096282 18 H 3.879578 3.274803 2.148092 1.100027 2.169737 19 H 3.610777 3.133422 2.144123 1.102413 2.174791 20 C 3.917721 2.495477 1.506943 2.566248 3.912881 21 H 4.557221 3.229985 2.162450 2.833280 4.306080 22 H 4.559288 3.217976 2.163570 2.859009 4.198424 23 H 4.143048 2.633831 2.167044 3.509454 4.706110 24 H 2.220701 1.090331 2.097471 3.479237 3.927395 25 H 1.098359 2.149159 3.320761 3.914101 3.459866 26 H 1.100598 2.137720 3.128361 3.547098 2.863471 6 7 8 9 10 6 C 0.000000 7 C 1.522346 0.000000 8 C 2.528244 1.337499 0.000000 9 H 3.518687 2.114824 1.087366 0.000000 10 H 2.804290 2.132227 1.085372 1.842300 0.000000 11 C 2.561076 1.512011 2.478185 2.696515 3.489715 12 H 2.856267 2.161690 3.184236 3.434696 4.126515 13 H 3.507291 2.169603 2.604079 2.355458 3.689376 14 H 2.817551 2.173494 3.233926 3.499062 4.178309 15 H 1.102376 2.123456 3.299808 4.183338 3.703057 16 H 2.159715 2.847485 3.392350 4.277422 3.410732 17 H 2.193561 2.717025 3.764341 4.487960 4.240151 18 H 3.483529 4.703371 5.580696 6.516356 5.624022 19 H 2.938886 4.234891 5.377918 6.298752 5.623974 20 C 4.386034 5.892802 6.654754 7.726678 6.419942 21 H 4.786722 6.298965 7.215229 8.263055 7.113861 22 H 4.964181 6.412789 7.115470 8.169965 6.843304 23 H 4.923465 6.411490 7.052955 8.139441 6.694628 24 H 3.501958 4.781675 5.161431 6.228927 4.671277 25 H 2.171171 2.871581 3.126815 4.104951 2.831110 26 H 2.177745 2.796524 2.735057 3.776796 2.101346 11 12 13 14 15 11 C 0.000000 12 H 1.098999 0.000000 13 H 1.094289 1.774829 0.000000 14 H 1.097915 1.759446 1.772152 0.000000 15 H 2.628311 2.495386 3.678960 2.857232 0.000000 16 H 3.787299 4.485614 4.536081 3.562074 3.043586 17 H 2.920159 3.490237 3.792302 2.300779 2.547455 18 H 5.306035 5.671078 6.259371 4.814857 3.736293 19 H 4.563627 4.611346 5.626595 4.131849 2.657916 20 C 6.765271 6.831205 7.798780 6.614278 4.378616 21 H 6.967661 6.907624 8.041806 6.738552 4.543750 22 H 7.297835 7.491577 8.298708 7.042324 5.110607 23 H 7.397051 7.411241 8.410942 7.377156 4.916935 24 H 6.001774 6.051801 6.896149 6.290596 3.703591 25 H 4.109414 4.115065 4.848197 4.734266 2.431505 26 H 4.278482 4.704903 4.930874 4.710633 3.056277 16 17 18 19 20 16 H 0.000000 17 H 1.759957 0.000000 18 H 2.424025 2.567061 0.000000 19 H 3.066035 2.416181 1.749126 0.000000 20 C 4.228068 4.722493 2.722084 2.895719 0.000000 21 H 4.825214 4.943749 3.000817 2.733642 1.099502 22 H 4.309932 4.944096 2.576662 3.332482 1.099236 23 H 4.955123 5.609214 3.756396 3.859993 1.094870 24 H 4.087190 4.985408 4.164073 4.062295 2.694116 25 H 3.748828 4.323063 4.880510 4.363046 4.583366 26 H 2.623686 3.825036 4.239474 4.364544 4.457223 21 22 23 24 25 21 H 0.000000 22 H 1.760100 0.000000 23 H 1.774526 1.775787 0.000000 24 H 3.482676 3.449424 2.366281 0.000000 25 H 5.140971 5.358015 4.627095 2.468169 0.000000 26 H 5.254551 4.906997 4.635540 2.655360 1.750916 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026051 1.356296 -0.166231 2 6 0 -1.524236 1.187414 -0.241963 3 6 0 -2.170469 0.030959 -0.042986 4 6 0 -1.422907 -1.240258 0.302584 5 6 0 0.040725 -0.993760 0.696223 6 6 0 0.715204 0.012725 -0.264842 7 6 0 2.221011 0.082797 -0.052301 8 6 0 2.840657 1.065501 0.610447 9 1 0 3.919388 1.057058 0.746955 10 1 0 2.313864 1.911887 1.039579 11 6 0 3.008155 -1.060360 -0.652113 12 1 0 2.901719 -1.075417 -1.745842 13 1 0 4.074113 -0.985197 -0.416416 14 1 0 2.651196 -2.034173 -0.291994 15 1 0 0.552954 -0.369029 -1.286200 16 1 0 0.089675 -0.584301 1.714208 17 1 0 0.584114 -1.945721 0.714450 18 1 0 -1.944128 -1.761367 1.119182 19 1 0 -1.470871 -1.929748 -0.556263 20 6 0 -3.668407 -0.086518 -0.158113 21 1 0 -3.951094 -0.836357 -0.910930 22 1 0 -4.116640 -0.415600 0.790102 23 1 0 -4.130757 0.865073 -0.439977 24 1 0 -2.101915 2.082402 -0.474570 25 1 0 0.316735 2.029380 -0.963631 26 1 0 0.229562 1.862332 0.777117 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0376075 0.7332284 0.6413779 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5655152364 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000219 -0.000031 0.000029 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) = -390.676061234 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0102 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 0.000025511 0.000007449 0.000036040 2 6 -0.000002172 0.000004055 -0.000032164 3 6 0.000009096 0.000009432 0.000020506 4 6 -0.000018917 -0.000011757 -0.000026166 5 6 0.000028191 0.000009949 0.000025778 6 6 -0.000034773 -0.000005039 -0.000008344 7 6 -0.000018584 -0.000018625 0.000003251 8 6 0.000006171 0.000000429 -0.000005247 9 1 0.000000213 0.000000438 0.000002423 10 1 0.000007456 0.000002892 -0.000008664 11 6 0.000005612 0.000006299 -0.000005352 12 1 0.000000753 0.000006113 0.000004230 13 1 -0.000000599 -0.000000243 0.000002080 14 1 0.000008306 0.000002100 -0.000000380 15 1 0.000010736 0.000007132 -0.000000920 16 1 -0.000007764 -0.000006828 -0.000002438 17 1 -0.000002800 -0.000005713 -0.000007769 18 1 0.000000191 0.000002039 0.000004427 19 1 0.000009830 0.000001398 0.000001518 20 6 -0.000008527 -0.000001393 -0.000007997 21 1 0.000001119 -0.000001235 0.000003442 22 1 -0.000000030 -0.000001614 0.000000503 23 1 0.000001649 -0.000001761 -0.000000515 24 1 -0.000001765 0.000005098 0.000000317 25 1 -0.000006263 -0.000005916 -0.000003129 26 1 -0.000012640 -0.000004698 0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036040 RMS 0.000011225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030818 RMS 0.000006208 Search for a local minimum. Step number 9 out of a maximum of 149 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 1 2 3 4 5 6 7 8 9 DE= -4.31D-07 DEPred=-2.10D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 2.20D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00253 0.00507 0.00598 0.00644 Eigenvalues --- 0.01108 0.01223 0.01298 0.01710 0.02827 Eigenvalues --- 0.02873 0.02931 0.03144 0.03979 0.04092 Eigenvalues --- 0.04962 0.05111 0.05526 0.05717 0.06143 Eigenvalues --- 0.06917 0.06992 0.07055 0.07148 0.08027 Eigenvalues --- 0.08090 0.09522 0.09692 0.10044 0.12009 Eigenvalues --- 0.15056 0.15705 0.15976 0.15997 0.16000 Eigenvalues --- 0.16005 0.16014 0.16073 0.16107 0.16259 Eigenvalues --- 0.18528 0.20100 0.23291 0.24610 0.25128 Eigenvalues --- 0.27103 0.27682 0.28168 0.28782 0.30894 Eigenvalues --- 0.31056 0.31163 0.31477 0.31838 0.31905 Eigenvalues --- 0.31983 0.32018 0.32040 0.32115 0.32200 Eigenvalues --- 0.32202 0.32219 0.32239 0.32253 0.32951 Eigenvalues --- 0.33109 0.33343 0.33673 0.34679 0.35000 Eigenvalues --- 0.54906 0.57008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.02827788D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.90867 0.55793 -0.92844 0.46185 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088902 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85268 -0.00002 -0.00008 0.00001 -0.00007 2.85261 R2 2.90574 0.00000 0.00007 -0.00007 0.00000 2.90574 R3 2.07560 0.00001 -0.00002 0.00004 0.00002 2.07562 R4 2.07983 -0.00000 -0.00001 0.00001 -0.00000 2.07983 R5 2.53153 0.00001 -0.00002 0.00003 0.00001 2.53153 R6 2.06043 0.00000 -0.00000 0.00001 0.00000 2.06043 R7 2.86233 0.00000 0.00001 -0.00002 -0.00001 2.86232 R8 2.84771 -0.00000 -0.00001 -0.00000 -0.00002 2.84769 R9 2.90178 -0.00001 -0.00001 -0.00002 -0.00003 2.90175 R10 2.07875 0.00000 -0.00002 0.00003 0.00001 2.07876 R11 2.08326 0.00000 0.00000 0.00000 0.00001 2.08326 R12 2.92241 0.00001 -0.00002 0.00007 0.00005 2.92246 R13 2.07556 -0.00001 -0.00002 0.00001 -0.00001 2.07555 R14 2.07167 0.00000 -0.00002 0.00001 -0.00001 2.07166 R15 2.87682 0.00001 0.00007 -0.00005 0.00003 2.87685 R16 2.08319 -0.00001 -0.00002 0.00000 -0.00002 2.08317 R17 2.52751 0.00000 -0.00001 0.00002 0.00001 2.52752 R18 2.85729 -0.00000 -0.00001 0.00001 0.00000 2.85729 R19 2.05482 -0.00000 -0.00002 0.00002 -0.00000 2.05482 R20 2.05106 -0.00001 -0.00003 0.00001 -0.00002 2.05104 R21 2.07681 -0.00001 -0.00003 0.00001 -0.00002 2.07679 R22 2.06791 -0.00000 -0.00004 0.00003 -0.00001 2.06790 R23 2.07476 0.00001 0.00002 0.00000 0.00002 2.07478 R24 2.07776 0.00000 -0.00000 0.00001 0.00001 2.07777 R25 2.07726 -0.00000 -0.00001 0.00001 -0.00000 2.07725 R26 2.06900 -0.00000 -0.00003 0.00002 -0.00001 2.06900 A1 1.95785 0.00001 -0.00001 0.00005 0.00004 1.95789 A2 1.91970 -0.00000 -0.00001 -0.00002 -0.00003 1.91967 A3 1.90174 -0.00001 0.00007 -0.00004 0.00003 1.90177 A4 1.91607 -0.00000 0.00004 -0.00004 -0.00000 1.91607 A5 1.92278 0.00001 -0.00007 0.00008 0.00001 1.92279 A6 1.84214 -0.00000 -0.00002 -0.00003 -0.00005 1.84209 A7 2.17473 0.00000 -0.00002 0.00004 0.00002 2.17475 A8 2.03163 -0.00000 0.00000 -0.00001 -0.00001 2.03162 A9 2.07683 -0.00000 0.00002 -0.00003 -0.00001 2.07681 A10 2.11801 -0.00001 0.00000 -0.00003 -0.00003 2.11798 A11 2.13586 -0.00000 -0.00001 0.00000 -0.00001 2.13585 A12 2.02929 0.00001 0.00001 0.00003 0.00003 2.02933 A13 1.97598 0.00000 0.00005 -0.00002 0.00003 1.97601 A14 1.91037 -0.00000 -0.00001 -0.00005 -0.00006 1.91032 A15 1.90254 0.00000 0.00003 0.00004 0.00007 1.90261 A16 1.91493 0.00000 -0.00005 0.00002 -0.00002 1.91490 A17 1.91940 -0.00000 0.00004 -0.00000 0.00004 1.91943 A18 1.83530 -0.00000 -0.00007 0.00001 -0.00006 1.83524 A19 1.94000 -0.00000 0.00000 -0.00001 -0.00000 1.94000 A20 1.91763 0.00001 0.00000 0.00002 0.00003 1.91765 A21 1.91486 0.00000 -0.00002 0.00003 0.00001 1.91487 A22 1.89012 -0.00001 0.00002 -0.00006 -0.00004 1.89009 A23 1.93831 -0.00000 -0.00003 -0.00002 -0.00005 1.93827 A24 1.86108 0.00000 0.00002 0.00003 0.00005 1.86112 A25 1.89502 -0.00000 -0.00005 0.00003 -0.00002 1.89500 A26 2.01270 0.00002 0.00007 0.00004 0.00011 2.01281 A27 1.86613 0.00000 0.00011 -0.00006 0.00005 1.86618 A28 1.95476 -0.00001 -0.00001 0.00003 0.00002 1.95477 A29 1.86106 -0.00000 -0.00006 -0.00004 -0.00010 1.86096 A30 1.86594 -0.00000 -0.00007 -0.00000 -0.00007 1.86587 A31 2.16670 0.00003 0.00002 0.00005 0.00007 2.16676 A32 2.00949 -0.00001 0.00001 0.00000 0.00002 2.00950 A33 2.10700 -0.00002 -0.00004 -0.00005 -0.00009 2.10692 A34 2.11310 -0.00000 -0.00003 0.00000 -0.00003 2.11307 A35 2.14600 0.00001 0.00003 0.00002 0.00005 2.14605 A36 2.02408 -0.00001 0.00001 -0.00003 -0.00002 2.02406 A37 1.93343 -0.00001 0.00003 -0.00001 0.00001 1.93344 A38 1.94953 -0.00000 -0.00004 -0.00000 -0.00005 1.94948 A39 1.95111 0.00000 0.00003 0.00001 0.00004 1.95115 A40 1.88561 0.00000 0.00010 -0.00005 0.00005 1.88566 A41 1.85750 0.00000 -0.00010 0.00008 -0.00002 1.85748 A42 1.88282 -0.00000 -0.00002 -0.00002 -0.00004 1.88278 A43 1.94018 0.00000 0.00003 -0.00002 0.00001 1.94019 A44 1.94203 0.00000 -0.00005 0.00006 0.00001 1.94204 A45 1.95161 -0.00000 0.00000 -0.00001 -0.00001 1.95160 A46 1.85627 -0.00000 -0.00008 0.00004 -0.00004 1.85624 A47 1.88378 -0.00000 0.00004 -0.00004 0.00000 1.88378 A48 1.88607 0.00000 0.00006 -0.00004 0.00002 1.88609 D1 0.30697 -0.00000 0.00019 -0.00031 -0.00012 0.30685 D2 -2.83645 0.00000 0.00033 -0.00033 0.00000 -2.83645 D3 2.44490 -0.00000 0.00022 -0.00035 -0.00013 2.44477 D4 -0.69853 0.00000 0.00037 -0.00037 -0.00000 -0.69853 D5 -1.82680 -0.00001 0.00023 -0.00042 -0.00019 -1.82699 D6 1.31296 -0.00001 0.00038 -0.00044 -0.00006 1.31290 D7 -0.82638 0.00000 -0.00020 0.00026 0.00006 -0.82632 D8 -3.03591 0.00001 -0.00019 0.00016 -0.00003 -3.03594 D9 1.17550 -0.00000 -0.00023 0.00019 -0.00004 1.17546 D10 -2.96636 0.00000 -0.00020 0.00028 0.00008 -2.96628 D11 1.10729 0.00000 -0.00020 0.00019 -0.00001 1.10728 D12 -0.96449 -0.00000 -0.00023 0.00021 -0.00002 -0.96451 D13 1.29539 0.00000 -0.00017 0.00030 0.00013 1.29553 D14 -0.91414 0.00000 -0.00016 0.00021 0.00004 -0.91410 D15 -2.98592 -0.00000 -0.00020 0.00023 0.00003 -2.98589 D16 0.01359 0.00000 0.00004 0.00013 0.00017 0.01375 D17 -3.11981 0.00000 0.00013 0.00010 0.00023 -3.11958 D18 -3.12613 0.00000 -0.00011 0.00015 0.00004 -3.12609 D19 0.02366 0.00000 -0.00002 0.00012 0.00010 0.02376 D20 0.22295 0.00000 -0.00023 0.00013 -0.00011 0.22284 D21 2.36520 0.00000 -0.00026 0.00011 -0.00016 2.36504 D22 -1.91931 -0.00000 -0.00034 0.00011 -0.00023 -1.91953 D23 -2.92636 -0.00000 -0.00032 0.00016 -0.00016 -2.92653 D24 -0.78411 -0.00000 -0.00035 0.00014 -0.00021 -0.78433 D25 1.21456 -0.00000 -0.00043 0.00014 -0.00028 1.21428 D26 2.12986 -0.00000 -0.00013 0.00004 -0.00009 2.12978 D27 -2.08782 -0.00000 -0.00024 0.00012 -0.00012 -2.08794 D28 0.02313 -0.00000 -0.00020 0.00011 -0.00009 0.02304 D29 -1.00392 0.00000 -0.00004 0.00001 -0.00003 -1.00395 D30 1.06158 0.00000 -0.00015 0.00009 -0.00007 1.06152 D31 -3.11065 0.00000 -0.00011 0.00008 -0.00004 -3.11069 D32 -0.77054 -0.00000 0.00020 -0.00016 0.00004 -0.77050 D33 1.32129 -0.00001 0.00023 -0.00022 0.00001 1.32130 D34 -2.92119 0.00000 0.00025 -0.00016 0.00009 -2.92110 D35 -2.91027 0.00000 0.00021 -0.00010 0.00011 -2.91016 D36 -0.81843 -0.00000 0.00024 -0.00016 0.00008 -0.81835 D37 1.22227 0.00000 0.00025 -0.00010 0.00016 1.22243 D38 1.36234 0.00000 0.00030 -0.00012 0.00018 1.36252 D39 -2.82901 -0.00000 0.00033 -0.00019 0.00015 -2.82886 D40 -0.78831 0.00001 0.00035 -0.00012 0.00023 -0.78808 D41 1.07860 -0.00000 -0.00002 -0.00002 -0.00004 1.07856 D42 -2.96200 0.00001 0.00002 0.00007 0.00010 -2.96191 D43 -0.92658 -0.00000 -0.00010 0.00006 -0.00004 -0.92662 D44 -1.02950 -0.00001 -0.00004 -0.00001 -0.00005 -1.02955 D45 1.21307 0.00001 0.00000 0.00009 0.00009 1.21316 D46 -3.03468 -0.00000 -0.00012 0.00007 -0.00005 -3.03474 D47 -3.06744 -0.00000 -0.00006 0.00000 -0.00006 -3.06750 D48 -0.82486 0.00001 -0.00002 0.00010 0.00008 -0.82478 D49 1.21057 -0.00000 -0.00014 0.00008 -0.00006 1.21051 D50 0.39524 -0.00000 -0.00118 0.00011 -0.00107 0.39416 D51 -2.74674 -0.00001 -0.00118 -0.00025 -0.00142 -2.74817 D52 -1.78358 -0.00000 -0.00116 0.00001 -0.00115 -1.78473 D53 1.35762 -0.00001 -0.00116 -0.00034 -0.00150 1.35612 D54 2.46712 0.00001 -0.00104 0.00005 -0.00099 2.46613 D55 -0.67487 0.00000 -0.00104 -0.00030 -0.00134 -0.67621 D56 3.12364 -0.00000 0.00022 -0.00032 -0.00010 3.12354 D57 -0.02037 0.00000 0.00020 -0.00013 0.00007 -0.02030 D58 -0.01754 0.00000 0.00021 0.00005 0.00027 -0.01727 D59 3.12164 0.00001 0.00020 0.00024 0.00044 3.12207 D60 1.09720 0.00000 -0.00137 0.00016 -0.00121 1.09600 D61 -3.08300 0.00000 -0.00125 0.00009 -0.00116 -3.08416 D62 -0.97130 0.00000 -0.00128 0.00007 -0.00122 -0.97252 D63 -2.04476 -0.00001 -0.00137 -0.00018 -0.00154 -2.04631 D64 0.05822 -0.00001 -0.00125 -0.00025 -0.00150 0.05672 D65 2.16991 -0.00001 -0.00128 -0.00027 -0.00156 2.16836 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004898 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.263547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002245 0.025150 0.000831 2 6 0 0.013304 0.055113 1.510029 3 6 0 1.119146 -0.001823 2.264003 4 6 0 2.495981 -0.086686 1.638412 5 6 0 2.495995 0.212265 0.132252 6 6 0 1.324400 -0.504138 -0.578936 7 6 0 1.446614 -0.430464 -2.094594 8 6 0 0.743219 0.406860 -2.864687 9 1 0 0.882675 0.428809 -3.942849 10 1 0 0.006302 1.097152 -2.466612 11 6 0 2.443254 -1.389193 -2.705931 12 1 0 2.146855 -2.430937 -2.519669 13 1 0 2.527948 -1.249240 -3.787919 14 1 0 3.444207 -1.268724 -2.271165 15 1 0 1.392077 -1.569332 -0.303262 16 1 0 2.391170 1.292881 -0.033917 17 1 0 3.458804 -0.080211 -0.302811 18 1 0 3.176220 0.606909 2.154431 19 1 0 2.913145 -1.090259 1.823173 20 6 0 1.070046 0.003931 3.770127 21 1 0 1.553888 -0.891297 4.186514 22 1 0 1.609565 0.867899 4.183404 23 1 0 0.041345 0.035699 4.143618 24 1 0 -0.957527 0.130203 2.000617 25 1 0 -0.833570 -0.591491 -0.356353 26 1 0 -0.197915 1.039823 -0.375581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509535 0.000000 3 C 2.523914 1.339629 0.000000 4 C 2.985447 2.490035 1.514675 0.000000 5 C 2.504211 2.843716 2.546745 1.535541 0.000000 6 C 1.537650 2.528934 2.894262 2.542341 1.546498 7 C 2.585458 3.909408 4.391849 3.892902 2.544238 8 C 2.984282 4.449117 5.158663 4.857331 3.477317 9 H 4.060876 5.534377 6.226265 5.832578 4.388182 10 H 2.690257 4.110908 4.982458 4.944815 3.706169 11 C 3.909661 5.075923 5.327129 4.535705 3.259253 12 H 4.121242 5.193356 5.462628 4.786130 3.760466 13 H 4.728411 6.007747 6.337708 5.549560 4.183869 14 H 4.322404 5.274568 5.251543 4.192987 2.978061 15 H 2.136932 2.797831 3.020336 2.680847 2.140652 16 H 2.704684 3.093556 2.928266 2.170455 1.098332 17 H 3.471469 3.895661 3.474001 2.166891 1.096277 18 H 3.879504 3.274717 2.148049 1.100034 2.169713 19 H 3.610873 3.133531 2.144168 1.102416 2.174809 20 C 3.917683 2.495469 1.506935 2.566264 3.912910 21 H 4.557127 3.229963 2.162455 2.833331 4.306094 22 H 4.559344 3.218013 2.163568 2.859012 4.198505 23 H 4.142985 2.633810 2.167029 3.509455 4.706117 24 H 2.220662 1.090333 2.097468 3.479216 3.927382 25 H 1.098368 2.149110 3.320704 3.914054 3.459878 26 H 1.100596 2.137707 3.128431 3.547149 2.863546 6 7 8 9 10 6 C 0.000000 7 C 1.522361 0.000000 8 C 2.528309 1.337504 0.000000 9 H 3.518724 2.114810 1.087365 0.000000 10 H 2.804431 2.132254 1.085364 1.842278 0.000000 11 C 2.561106 1.512013 2.478129 2.696387 3.489687 12 H 2.855772 2.161693 3.184701 3.435366 4.127008 13 H 3.507318 2.169568 2.603897 2.355159 3.689188 14 H 2.818123 2.173531 3.233448 3.498227 4.177890 15 H 1.102368 2.123409 3.299583 4.183139 3.702782 16 H 2.159704 2.847542 3.393234 4.278075 3.412317 17 H 2.193545 2.716997 3.764950 4.488365 4.241225 18 H 3.483526 4.703392 5.581313 6.516816 5.625189 19 H 2.939009 4.234966 5.378287 6.298999 5.624656 20 C 4.386020 5.892831 6.655067 7.726941 6.420560 21 H 4.786655 6.298904 7.215388 8.263156 7.114284 22 H 4.964241 6.412922 7.116088 8.170505 6.844394 23 H 4.923431 6.411504 7.053136 8.139615 6.695002 24 H 3.501952 4.781736 5.161420 6.228989 4.671198 25 H 2.171176 2.871698 3.126453 4.104810 2.830211 26 H 2.177753 2.796646 2.735329 3.777091 2.101762 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.094284 1.774851 0.000000 14 H 1.097926 1.759437 1.772133 0.000000 15 H 2.628734 2.494897 3.679062 2.859063 0.000000 16 H 3.786277 4.483913 4.535815 3.560335 3.043517 17 H 2.918863 3.487346 3.791978 2.299390 2.547320 18 H 5.305165 5.668801 6.259159 4.814116 3.736234 19 H 4.563216 4.609218 5.626544 4.132490 2.657985 20 C 6.765044 6.830054 7.798716 6.614643 4.378511 21 H 6.967401 6.906156 8.041673 6.739241 4.543567 22 H 7.297427 7.490140 8.298657 7.042197 5.110535 23 H 7.397014 7.410592 8.410918 7.377699 4.916843 24 H 6.002122 6.052240 6.896270 6.291294 3.703635 25 H 4.110282 4.116604 4.848513 4.735454 2.431562 26 H 4.278601 4.705448 4.930942 4.710381 3.056304 16 17 18 19 20 16 H 0.000000 17 H 1.759980 0.000000 18 H 2.423990 2.567104 0.000000 19 H 3.066040 2.416143 1.749091 0.000000 20 C 4.228181 4.722507 2.722136 2.895669 0.000000 21 H 4.825320 4.943744 3.000991 2.733596 1.099507 22 H 4.310141 4.944161 2.576676 3.332326 1.099236 23 H 4.955198 5.609207 3.756407 3.859985 1.094866 24 H 4.087165 4.985382 4.163985 4.062402 2.694097 25 H 3.748836 4.323048 4.880431 4.363138 4.583243 26 H 2.623764 3.825097 4.239476 4.364683 4.457318 21 22 23 24 25 21 H 0.000000 22 H 1.760079 0.000000 23 H 1.774528 1.775797 0.000000 24 H 3.482644 3.449451 2.366248 0.000000 25 H 5.140766 5.357996 4.626941 2.468100 0.000000 26 H 5.254593 4.907228 4.635587 2.655322 1.750889 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026182 1.356445 -0.165840 2 6 0 -1.524328 1.187512 -0.241449 3 6 0 -2.170495 0.030947 -0.042868 4 6 0 -1.422826 -1.240310 0.302293 5 6 0 0.040812 -0.993874 0.695894 6 6 0 0.715181 0.012967 -0.264916 7 6 0 2.221036 0.082954 -0.052579 8 6 0 2.840996 1.066032 0.609331 9 1 0 3.919733 1.057376 0.745764 10 1 0 2.314498 1.912849 1.037951 11 6 0 3.007908 -1.061035 -0.651165 12 1 0 2.900405 -1.078049 -1.744751 13 1 0 4.074057 -0.985144 -0.416592 14 1 0 2.651610 -2.034343 -0.288997 15 1 0 0.552850 -0.368577 -1.286330 16 1 0 0.089850 -0.584714 1.713988 17 1 0 0.584268 -1.945799 0.713725 18 1 0 -1.943971 -1.761611 1.118827 19 1 0 -1.470874 -1.929667 -0.556659 20 6 0 -3.668409 -0.086593 -0.158142 21 1 0 -3.951004 -0.836160 -0.911272 22 1 0 -4.116687 -0.416111 0.789900 23 1 0 -4.130802 0.865075 -0.439659 24 1 0 -2.102073 2.082543 -0.473736 25 1 0 0.316449 2.029784 -0.963104 26 1 0 0.229539 1.862278 0.777586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375898 0.7332792 0.6413248 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5654277173 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000060 -0.000017 0.000003 Ang= 0.01 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) = -390.676061275 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0102 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 0.000018104 0.000002384 0.000001980 2 6 -0.000000219 -0.000002510 -0.000009670 3 6 0.000003326 -0.000000355 0.000008861 4 6 -0.000005792 -0.000003363 -0.000010010 5 6 0.000014357 0.000005121 0.000010434 6 6 -0.000020712 -0.000005333 -0.000009706 7 6 0.000002757 0.000013126 0.000012030 8 6 0.000006608 -0.000001437 0.000000922 9 1 -0.000002247 -0.000001652 0.000001302 10 1 -0.000002196 -0.000000369 -0.000001533 11 6 0.000002030 -0.000005246 0.000000411 12 1 0.000000655 -0.000000887 -0.000002059 13 1 0.000000090 -0.000001907 0.000000481 14 1 -0.000001047 0.000002297 -0.000003008 15 1 0.000001691 -0.000001759 0.000002603 16 1 -0.000003463 -0.000001664 -0.000000205 17 1 -0.000001688 0.000000370 -0.000000061 18 1 0.000000298 0.000001781 0.000002116 19 1 0.000002130 -0.000000171 -0.000001977 20 6 0.000000392 0.000002239 -0.000004270 21 1 -0.000001670 -0.000000978 -0.000000297 22 1 -0.000002125 0.000000740 0.000001293 23 1 -0.000000002 -0.000000822 0.000001194 24 1 -0.000000992 0.000004730 -0.000000663 25 1 -0.000002340 -0.000005248 -0.000001455 26 1 -0.000007945 0.000000912 0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020712 RMS 0.000005331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008562 RMS 0.000002274 Search for a local minimum. Step number 10 out of a maximum of 149 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 1 2 3 4 5 6 7 8 9 10 DE= -4.08D-08 DEPred=-4.26D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 4.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00234 0.00476 0.00576 0.00644 Eigenvalues --- 0.01064 0.01209 0.01582 0.01686 0.02821 Eigenvalues --- 0.02932 0.03029 0.03155 0.03967 0.04095 Eigenvalues --- 0.04909 0.05106 0.05556 0.05719 0.06175 Eigenvalues --- 0.06925 0.06989 0.07145 0.07217 0.08013 Eigenvalues --- 0.08133 0.09494 0.09689 0.10132 0.12021 Eigenvalues --- 0.15065 0.15761 0.15977 0.16000 0.16001 Eigenvalues --- 0.16007 0.16046 0.16096 0.16151 0.16309 Eigenvalues --- 0.18588 0.20072 0.23148 0.24728 0.25013 Eigenvalues --- 0.26557 0.27601 0.28151 0.28806 0.30810 Eigenvalues --- 0.31057 0.31240 0.31492 0.31852 0.31955 Eigenvalues --- 0.32015 0.32039 0.32069 0.32101 0.32181 Eigenvalues --- 0.32218 0.32226 0.32239 0.32386 0.32757 Eigenvalues --- 0.33293 0.33375 0.33858 0.34022 0.35925 Eigenvalues --- 0.54958 0.57185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.69404585D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.07287 0.02429 -0.17384 0.07668 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013118 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85261 -0.00001 -0.00004 0.00000 -0.00003 2.85258 R2 2.90574 -0.00001 -0.00001 -0.00002 -0.00002 2.90572 R3 2.07562 0.00001 0.00001 0.00001 0.00002 2.07563 R4 2.07983 0.00000 0.00000 0.00000 0.00000 2.07983 R5 2.53153 0.00000 0.00000 0.00000 0.00001 2.53154 R6 2.06043 0.00000 0.00001 -0.00000 0.00000 2.06043 R7 2.86232 0.00000 -0.00001 0.00001 -0.00000 2.86232 R8 2.84769 -0.00000 -0.00001 0.00000 -0.00001 2.84768 R9 2.90175 -0.00001 -0.00002 -0.00002 -0.00003 2.90172 R10 2.07876 0.00000 0.00001 -0.00000 0.00001 2.07877 R11 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 R12 2.92246 0.00001 0.00004 -0.00000 0.00004 2.92249 R13 2.07555 -0.00000 0.00000 -0.00001 -0.00001 2.07554 R14 2.07166 -0.00000 -0.00001 0.00000 -0.00001 2.07166 R15 2.87685 -0.00001 0.00001 -0.00003 -0.00002 2.87683 R16 2.08317 0.00000 -0.00001 0.00001 0.00000 2.08318 R17 2.52752 -0.00000 0.00000 -0.00001 -0.00000 2.52751 R18 2.85729 0.00001 0.00000 0.00002 0.00002 2.85731 R19 2.05482 -0.00000 0.00001 -0.00001 -0.00000 2.05482 R20 2.05104 0.00000 0.00000 -0.00000 0.00000 2.05104 R21 2.07679 0.00000 -0.00000 -0.00000 -0.00000 2.07679 R22 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06789 R23 2.07478 -0.00000 0.00001 -0.00001 -0.00000 2.07478 R24 2.07777 0.00000 0.00000 -0.00000 0.00000 2.07777 R25 2.07725 0.00000 0.00000 -0.00000 0.00000 2.07725 R26 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A1 1.95789 0.00000 0.00002 0.00001 0.00003 1.95791 A2 1.91967 -0.00000 -0.00002 -0.00001 -0.00003 1.91964 A3 1.90177 -0.00000 0.00004 -0.00003 0.00000 1.90177 A4 1.91607 -0.00000 -0.00000 -0.00003 -0.00003 1.91604 A5 1.92279 0.00000 -0.00000 0.00007 0.00006 1.92285 A6 1.84209 -0.00000 -0.00004 0.00000 -0.00003 1.84205 A7 2.17475 0.00000 0.00001 0.00001 0.00002 2.17477 A8 2.03162 -0.00000 -0.00000 -0.00001 -0.00002 2.03160 A9 2.07681 -0.00000 -0.00001 0.00000 -0.00001 2.07681 A10 2.11798 -0.00000 -0.00001 -0.00001 -0.00002 2.11796 A11 2.13585 -0.00000 -0.00001 0.00000 -0.00001 2.13585 A12 2.02933 0.00000 0.00001 0.00001 0.00003 2.02935 A13 1.97601 0.00000 0.00001 -0.00002 -0.00001 1.97600 A14 1.91032 -0.00000 -0.00002 -0.00001 -0.00003 1.91029 A15 1.90261 0.00000 0.00002 0.00004 0.00005 1.90266 A16 1.91490 0.00000 -0.00001 0.00000 -0.00001 1.91490 A17 1.91943 -0.00000 0.00003 -0.00002 0.00001 1.91944 A18 1.83524 0.00000 -0.00003 0.00002 -0.00001 1.83522 A19 1.94000 -0.00000 0.00001 -0.00003 -0.00002 1.93998 A20 1.91765 0.00000 0.00001 0.00000 0.00001 1.91767 A21 1.91487 0.00000 0.00001 0.00002 0.00003 1.91490 A22 1.89009 -0.00000 -0.00000 -0.00002 -0.00002 1.89006 A23 1.93827 0.00000 -0.00003 0.00002 -0.00002 1.93825 A24 1.86112 0.00000 0.00001 0.00001 0.00003 1.86115 A25 1.89500 0.00000 0.00000 0.00001 0.00001 1.89502 A26 2.01281 -0.00000 0.00000 0.00001 0.00001 2.01282 A27 1.86618 0.00000 0.00002 -0.00001 0.00001 1.86620 A28 1.95477 -0.00000 -0.00003 0.00001 -0.00002 1.95475 A29 1.86096 -0.00000 0.00000 -0.00003 -0.00003 1.86093 A30 1.86587 0.00000 0.00000 0.00001 0.00001 1.86588 A31 2.16676 0.00000 0.00000 0.00001 0.00001 2.16677 A32 2.00950 0.00000 0.00000 0.00001 0.00001 2.00952 A33 2.10692 -0.00000 -0.00001 -0.00002 -0.00002 2.10689 A34 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11307 A35 2.14605 0.00000 0.00001 0.00001 0.00002 2.14607 A36 2.02406 -0.00000 -0.00000 -0.00001 -0.00001 2.02405 A37 1.93344 0.00000 0.00001 0.00001 0.00002 1.93346 A38 1.94948 0.00000 -0.00001 -0.00000 -0.00001 1.94947 A39 1.95115 -0.00000 -0.00001 0.00001 -0.00000 1.95115 A40 1.88566 -0.00000 0.00003 -0.00003 -0.00001 1.88565 A41 1.85748 0.00000 -0.00001 0.00003 0.00001 1.85749 A42 1.88278 -0.00000 -0.00001 -0.00001 -0.00001 1.88276 A43 1.94019 -0.00000 -0.00001 0.00000 -0.00001 1.94019 A44 1.94204 0.00000 0.00001 0.00001 0.00002 1.94206 A45 1.95160 0.00000 -0.00000 0.00000 0.00000 1.95161 A46 1.85624 0.00000 -0.00002 0.00002 0.00000 1.85624 A47 1.88378 -0.00000 0.00001 -0.00002 -0.00001 1.88377 A48 1.88609 -0.00000 0.00001 -0.00002 -0.00000 1.88608 D1 0.30685 0.00000 -0.00011 -0.00009 -0.00019 0.30665 D2 -2.83645 -0.00000 -0.00006 -0.00013 -0.00019 -2.83664 D3 2.44477 -0.00000 -0.00011 -0.00013 -0.00024 2.44453 D4 -0.69853 -0.00000 -0.00006 -0.00017 -0.00023 -0.69876 D5 -1.82699 -0.00000 -0.00014 -0.00015 -0.00030 -1.82728 D6 1.31290 -0.00000 -0.00009 -0.00020 -0.00029 1.31260 D7 -0.82632 -0.00000 0.00007 0.00007 0.00013 -0.82618 D8 -3.03594 0.00000 0.00010 0.00004 0.00014 -3.03580 D9 1.17546 -0.00000 0.00008 0.00003 0.00011 1.17557 D10 -2.96628 0.00000 0.00008 0.00010 0.00018 -2.96610 D11 1.10728 0.00000 0.00012 0.00007 0.00019 1.10747 D12 -0.96451 0.00000 0.00010 0.00006 0.00016 -0.96435 D13 1.29553 0.00000 0.00013 0.00007 0.00020 1.29573 D14 -0.91410 0.00000 0.00016 0.00005 0.00021 -0.91389 D15 -2.98589 -0.00000 0.00014 0.00003 0.00018 -2.98571 D16 0.01375 0.00000 0.00012 -0.00002 0.00010 0.01385 D17 -3.11958 0.00000 0.00006 0.00002 0.00008 -3.11950 D18 -3.12609 0.00000 0.00007 0.00002 0.00009 -3.12600 D19 0.02376 0.00000 0.00000 0.00007 0.00007 0.02384 D20 0.22284 0.00000 -0.00007 0.00014 0.00007 0.22292 D21 2.36504 0.00000 -0.00009 0.00013 0.00004 2.36508 D22 -1.91953 0.00000 -0.00013 0.00016 0.00003 -1.91950 D23 -2.92653 0.00000 -0.00001 0.00010 0.00009 -2.92644 D24 -0.78433 0.00000 -0.00003 0.00008 0.00005 -0.78427 D25 1.21428 0.00000 -0.00007 0.00012 0.00005 1.21433 D26 2.12978 -0.00000 0.00001 -0.00000 0.00001 2.12978 D27 -2.08794 0.00000 -0.00001 0.00003 0.00002 -2.08792 D28 0.02304 0.00000 0.00001 0.00002 0.00003 0.02307 D29 -1.00395 -0.00000 -0.00005 0.00004 -0.00001 -1.00396 D30 1.06152 0.00000 -0.00008 0.00008 -0.00000 1.06152 D31 -3.11069 0.00000 -0.00005 0.00006 0.00001 -3.11068 D32 -0.77050 -0.00000 0.00003 -0.00014 -0.00011 -0.77062 D33 1.32130 -0.00000 0.00004 -0.00018 -0.00015 1.32116 D34 -2.92110 -0.00000 0.00006 -0.00016 -0.00009 -2.92120 D35 -2.91016 0.00000 0.00005 -0.00012 -0.00006 -2.91022 D36 -0.81835 -0.00000 0.00006 -0.00016 -0.00010 -0.81845 D37 1.22243 0.00000 0.00009 -0.00013 -0.00004 1.22239 D38 1.36252 0.00000 0.00008 -0.00013 -0.00005 1.36247 D39 -2.82886 -0.00000 0.00008 -0.00017 -0.00008 -2.82894 D40 -0.78808 0.00000 0.00011 -0.00014 -0.00003 -0.78811 D41 1.07856 0.00000 -0.00004 0.00005 0.00001 1.07858 D42 -2.96191 -0.00000 -0.00005 0.00007 0.00002 -2.96189 D43 -0.92662 0.00000 -0.00007 0.00007 0.00001 -0.92661 D44 -1.02955 0.00000 -0.00005 0.00007 0.00003 -1.02953 D45 1.21316 -0.00000 -0.00006 0.00010 0.00003 1.21319 D46 -3.03474 0.00000 -0.00008 0.00010 0.00002 -3.03472 D47 -3.06750 0.00000 -0.00004 0.00006 0.00002 -3.06748 D48 -0.82478 -0.00000 -0.00006 0.00008 0.00002 -0.82476 D49 1.21051 0.00000 -0.00008 0.00008 0.00001 1.21052 D50 0.39416 -0.00000 0.00003 -0.00006 -0.00003 0.39414 D51 -2.74817 0.00000 0.00002 0.00006 0.00008 -2.74809 D52 -1.78473 -0.00000 0.00006 -0.00009 -0.00003 -1.78477 D53 1.35612 0.00000 0.00004 0.00003 0.00007 1.35619 D54 2.46613 -0.00000 0.00007 -0.00006 0.00001 2.46613 D55 -0.67621 0.00000 0.00005 0.00006 0.00011 -0.67610 D56 3.12354 0.00000 0.00000 0.00014 0.00014 3.12368 D57 -0.02030 -0.00000 0.00001 0.00004 0.00004 -0.02026 D58 -0.01727 0.00000 0.00002 0.00001 0.00003 -0.01724 D59 3.12207 -0.00000 0.00002 -0.00009 -0.00007 3.12200 D60 1.09600 -0.00000 -0.00034 -0.00007 -0.00041 1.09559 D61 -3.08416 -0.00000 -0.00030 -0.00010 -0.00041 -3.08457 D62 -0.97252 -0.00000 -0.00032 -0.00011 -0.00043 -0.97295 D63 -2.04631 0.00000 -0.00035 0.00005 -0.00030 -2.04661 D64 0.05672 0.00000 -0.00032 0.00002 -0.00030 0.05641 D65 2.16836 -0.00000 -0.00034 0.00001 -0.00033 2.16803 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-6.023486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0903 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5069 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5355 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0963 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5224 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3375 -DE/DX = 0.0 ! ! R18 R(7,11) 1.512 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0874 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0854 -DE/DX = 0.0 ! ! R21 R(11,12) 1.099 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0979 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0992 -DE/DX = 0.0 ! ! R26 R(20,23) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1787 -DE/DX = 0.0 ! ! A2 A(2,1,25) 109.9891 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.9634 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.7826 -DE/DX = 0.0 ! ! A5 A(6,1,26) 110.1678 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.5438 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.604 -DE/DX = 0.0 ! ! A8 A(1,2,24) 116.4033 -DE/DX = 0.0 ! ! A9 A(3,2,24) 118.9926 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3514 -DE/DX = 0.0 ! ! A11 A(2,3,20) 122.3752 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.2718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2172 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.453 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.0114 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.716 -DE/DX = 0.0 ! ! A17 A(5,4,19) 109.9755 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.1513 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.154 -DE/DX = 0.0 ! ! A20 A(4,5,16) 109.8735 -DE/DX = 0.0 ! ! A21 A(4,5,17) 109.7142 -DE/DX = 0.0 ! ! A22 A(6,5,16) 108.2939 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.0546 -DE/DX = 0.0 ! ! A24 A(16,5,17) 106.6345 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.5758 -DE/DX = 0.0 ! ! A26 A(1,6,7) 115.3254 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.9244 -DE/DX = 0.0 ! ! A28 A(5,6,7) 112.0002 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.6251 -DE/DX = 0.0 ! ! A30 A(7,6,15) 106.9063 -DE/DX = 0.0 ! ! A31 A(6,7,8) 124.1465 -DE/DX = 0.0 ! ! A32 A(6,7,11) 115.1361 -DE/DX = 0.0 ! ! A33 A(8,7,11) 120.7174 -DE/DX = 0.0 ! ! A34 A(7,8,9) 121.07 -DE/DX = 0.0 ! ! A35 A(7,8,10) 122.9598 -DE/DX = 0.0 ! ! A36 A(9,8,10) 115.97 -DE/DX = 0.0 ! ! A37 A(7,11,12) 110.7779 -DE/DX = 0.0 ! ! A38 A(7,11,13) 111.697 -DE/DX = 0.0 ! ! A39 A(7,11,14) 111.7927 -DE/DX = 0.0 ! ! A40 A(12,11,13) 108.0403 -DE/DX = 0.0 ! ! A41 A(12,11,14) 106.4259 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.8752 -DE/DX = 0.0 ! ! A43 A(3,20,21) 111.1649 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.2707 -DE/DX = 0.0 ! ! A45 A(3,20,23) 111.8187 -DE/DX = 0.0 ! ! A46 A(21,20,22) 106.3545 -DE/DX = 0.0 ! ! A47 A(21,20,23) 107.9326 -DE/DX = 0.0 ! ! A48 A(22,20,23) 108.0648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 17.5811 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) -162.5168 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 140.0751 -DE/DX = 0.0 ! ! D4 D(25,1,2,24) -40.0228 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -104.6788 -DE/DX = 0.0 ! ! D6 D(26,1,2,24) 75.2234 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -47.3444 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -173.9467 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 67.3487 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -169.9554 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 63.4423 -DE/DX = 0.0 ! ! D12 D(25,1,6,15) -55.2623 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 74.2282 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -52.3741 -DE/DX = 0.0 ! ! D15 D(26,1,6,15) -171.0787 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.788 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) -178.7388 -DE/DX = 0.0 ! ! D18 D(24,2,3,4) -179.1117 -DE/DX = 0.0 ! ! D19 D(24,2,3,20) 1.3614 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 12.768 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 135.5071 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -109.9812 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) -167.6777 -DE/DX = 0.0 ! ! D24 D(20,3,4,18) -44.9385 -DE/DX = 0.0 ! ! D25 D(20,3,4,19) 69.5731 -DE/DX = 0.0 ! ! D26 D(2,3,20,21) 122.0271 -DE/DX = 0.0 ! ! D27 D(2,3,20,22) -119.6302 -DE/DX = 0.0 ! ! D28 D(2,3,20,23) 1.32 -DE/DX = 0.0 ! ! D29 D(4,3,20,21) -57.5222 -DE/DX = 0.0 ! ! D30 D(4,3,20,22) 60.8205 -DE/DX = 0.0 ! ! D31 D(4,3,20,23) -178.2293 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -44.1467 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 75.7051 -DE/DX = 0.0 ! ! D34 D(3,4,5,17) -167.3668 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -166.7399 -DE/DX = 0.0 ! ! D36 D(18,4,5,16) -46.8881 -DE/DX = 0.0 ! ! D37 D(18,4,5,17) 70.04 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 78.0664 -DE/DX = 0.0 ! ! D39 D(19,4,5,16) -162.0818 -DE/DX = 0.0 ! ! D40 D(19,4,5,17) -45.1537 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 61.7972 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -169.7047 -DE/DX = 0.0 ! ! D43 D(4,5,6,15) -53.0913 -DE/DX = 0.0 ! ! D44 D(16,5,6,1) -58.9891 -DE/DX = 0.0 ! ! D45 D(16,5,6,7) 69.509 -DE/DX = 0.0 ! ! D46 D(16,5,6,15) -173.8776 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) -175.7545 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) -47.2564 -DE/DX = 0.0 ! ! D49 D(17,5,6,15) 69.357 -DE/DX = 0.0 ! ! D50 D(1,6,7,8) 22.584 -DE/DX = 0.0 ! ! D51 D(1,6,7,11) -157.4585 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) -102.2577 -DE/DX = 0.0 ! ! D53 D(5,6,7,11) 77.6999 -DE/DX = 0.0 ! ! D54 D(15,6,7,8) 141.2986 -DE/DX = 0.0 ! ! D55 D(15,6,7,11) -38.7439 -DE/DX = 0.0 ! ! D56 D(6,7,8,9) 178.9656 -DE/DX = 0.0 ! ! D57 D(6,7,8,10) -1.1631 -DE/DX = 0.0 ! ! D58 D(11,7,8,9) -0.9897 -DE/DX = 0.0 ! ! D59 D(11,7,8,10) 178.8816 -DE/DX = 0.0 ! ! D60 D(6,7,11,12) 62.7961 -DE/DX = 0.0 ! ! D61 D(6,7,11,13) -176.7096 -DE/DX = 0.0 ! ! D62 D(6,7,11,14) -55.7214 -DE/DX = 0.0 ! ! D63 D(8,7,11,12) -117.2447 -DE/DX = 0.0 ! ! D64 D(8,7,11,13) 3.2496 -DE/DX = 0.0 ! ! D65 D(8,7,11,14) 124.2378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002245 0.025150 0.000831 2 6 0 0.013304 0.055113 1.510029 3 6 0 1.119146 -0.001823 2.264003 4 6 0 2.495981 -0.086686 1.638412 5 6 0 2.495995 0.212265 0.132252 6 6 0 1.324400 -0.504138 -0.578936 7 6 0 1.446614 -0.430464 -2.094594 8 6 0 0.743219 0.406860 -2.864687 9 1 0 0.882675 0.428809 -3.942849 10 1 0 0.006302 1.097152 -2.466612 11 6 0 2.443254 -1.389193 -2.705931 12 1 0 2.146855 -2.430937 -2.519669 13 1 0 2.527948 -1.249240 -3.787919 14 1 0 3.444207 -1.268724 -2.271165 15 1 0 1.392077 -1.569332 -0.303262 16 1 0 2.391170 1.292881 -0.033917 17 1 0 3.458804 -0.080211 -0.302811 18 1 0 3.176220 0.606909 2.154431 19 1 0 2.913145 -1.090259 1.823173 20 6 0 1.070046 0.003931 3.770127 21 1 0 1.553888 -0.891297 4.186514 22 1 0 1.609565 0.867899 4.183404 23 1 0 0.041345 0.035699 4.143618 24 1 0 -0.957527 0.130203 2.000617 25 1 0 -0.833570 -0.591491 -0.356353 26 1 0 -0.197915 1.039823 -0.375581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509535 0.000000 3 C 2.523914 1.339629 0.000000 4 C 2.985447 2.490035 1.514675 0.000000 5 C 2.504211 2.843716 2.546745 1.535541 0.000000 6 C 1.537650 2.528934 2.894262 2.542341 1.546498 7 C 2.585458 3.909408 4.391849 3.892902 2.544238 8 C 2.984282 4.449117 5.158663 4.857331 3.477317 9 H 4.060876 5.534377 6.226265 5.832578 4.388182 10 H 2.690257 4.110908 4.982458 4.944815 3.706169 11 C 3.909661 5.075923 5.327129 4.535705 3.259253 12 H 4.121242 5.193356 5.462628 4.786130 3.760466 13 H 4.728411 6.007747 6.337708 5.549560 4.183869 14 H 4.322404 5.274568 5.251543 4.192987 2.978061 15 H 2.136932 2.797831 3.020336 2.680847 2.140652 16 H 2.704684 3.093556 2.928266 2.170455 1.098332 17 H 3.471469 3.895661 3.474001 2.166891 1.096277 18 H 3.879504 3.274717 2.148049 1.100034 2.169713 19 H 3.610873 3.133531 2.144168 1.102416 2.174809 20 C 3.917683 2.495469 1.506935 2.566264 3.912910 21 H 4.557127 3.229963 2.162455 2.833331 4.306094 22 H 4.559344 3.218013 2.163568 2.859012 4.198505 23 H 4.142985 2.633810 2.167029 3.509455 4.706117 24 H 2.220662 1.090333 2.097468 3.479216 3.927382 25 H 1.098368 2.149110 3.320704 3.914054 3.459878 26 H 1.100596 2.137707 3.128431 3.547149 2.863546 6 7 8 9 10 6 C 0.000000 7 C 1.522361 0.000000 8 C 2.528309 1.337504 0.000000 9 H 3.518724 2.114810 1.087365 0.000000 10 H 2.804431 2.132254 1.085364 1.842278 0.000000 11 C 2.561106 1.512013 2.478129 2.696387 3.489687 12 H 2.855772 2.161693 3.184701 3.435366 4.127008 13 H 3.507318 2.169568 2.603897 2.355159 3.689188 14 H 2.818123 2.173531 3.233448 3.498227 4.177890 15 H 1.102368 2.123409 3.299583 4.183139 3.702782 16 H 2.159704 2.847542 3.393234 4.278075 3.412317 17 H 2.193545 2.716997 3.764950 4.488365 4.241225 18 H 3.483526 4.703392 5.581313 6.516816 5.625189 19 H 2.939009 4.234966 5.378287 6.298999 5.624656 20 C 4.386020 5.892831 6.655067 7.726941 6.420560 21 H 4.786655 6.298904 7.215388 8.263156 7.114284 22 H 4.964241 6.412922 7.116088 8.170505 6.844394 23 H 4.923431 6.411504 7.053136 8.139615 6.695002 24 H 3.501952 4.781736 5.161420 6.228989 4.671198 25 H 2.171176 2.871698 3.126453 4.104810 2.830211 26 H 2.177753 2.796646 2.735329 3.777091 2.101762 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.094284 1.774851 0.000000 14 H 1.097926 1.759437 1.772133 0.000000 15 H 2.628734 2.494897 3.679062 2.859063 0.000000 16 H 3.786277 4.483913 4.535815 3.560335 3.043517 17 H 2.918863 3.487346 3.791978 2.299390 2.547320 18 H 5.305165 5.668801 6.259159 4.814116 3.736234 19 H 4.563216 4.609218 5.626544 4.132490 2.657985 20 C 6.765044 6.830054 7.798716 6.614643 4.378511 21 H 6.967401 6.906156 8.041673 6.739241 4.543567 22 H 7.297427 7.490140 8.298657 7.042197 5.110535 23 H 7.397014 7.410592 8.410918 7.377699 4.916843 24 H 6.002122 6.052240 6.896270 6.291294 3.703635 25 H 4.110282 4.116604 4.848513 4.735454 2.431562 26 H 4.278601 4.705448 4.930942 4.710381 3.056304 16 17 18 19 20 16 H 0.000000 17 H 1.759980 0.000000 18 H 2.423990 2.567104 0.000000 19 H 3.066040 2.416143 1.749091 0.000000 20 C 4.228181 4.722507 2.722136 2.895669 0.000000 21 H 4.825320 4.943744 3.000991 2.733596 1.099507 22 H 4.310141 4.944161 2.576676 3.332326 1.099236 23 H 4.955198 5.609207 3.756407 3.859985 1.094866 24 H 4.087165 4.985382 4.163985 4.062402 2.694097 25 H 3.748836 4.323048 4.880431 4.363138 4.583243 26 H 2.623764 3.825097 4.239476 4.364683 4.457318 21 22 23 24 25 21 H 0.000000 22 H 1.760079 0.000000 23 H 1.774528 1.775797 0.000000 24 H 3.482644 3.449451 2.366248 0.000000 25 H 5.140766 5.357996 4.626941 2.468100 0.000000 26 H 5.254593 4.907228 4.635587 2.655322 1.750889 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026182 1.356445 -0.165840 2 6 0 -1.524328 1.187512 -0.241449 3 6 0 -2.170495 0.030947 -0.042868 4 6 0 -1.422826 -1.240310 0.302293 5 6 0 0.040812 -0.993874 0.695894 6 6 0 0.715181 0.012967 -0.264916 7 6 0 2.221036 0.082954 -0.052579 8 6 0 2.840996 1.066032 0.609331 9 1 0 3.919733 1.057376 0.745764 10 1 0 2.314498 1.912849 1.037951 11 6 0 3.007908 -1.061035 -0.651165 12 1 0 2.900405 -1.078049 -1.744751 13 1 0 4.074057 -0.985144 -0.416592 14 1 0 2.651610 -2.034343 -0.288997 15 1 0 0.552850 -0.368577 -1.286330 16 1 0 0.089850 -0.584714 1.713988 17 1 0 0.584268 -1.945799 0.713725 18 1 0 -1.943971 -1.761611 1.118827 19 1 0 -1.470874 -1.929667 -0.556659 20 6 0 -3.668409 -0.086593 -0.158142 21 1 0 -3.951004 -0.836160 -0.911272 22 1 0 -4.116687 -0.416111 0.789900 23 1 0 -4.130802 0.865075 -0.439659 24 1 0 -2.102073 2.082543 -0.473736 25 1 0 0.316449 2.029784 -0.963104 26 1 0 0.229539 1.862278 0.777586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375898 0.7332792 0.6413248 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18828 -10.18661 -10.18177 -10.18109 -10.17878 Alpha occ. eigenvalues -- -10.17825 -10.17703 -10.17567 -10.17064 -10.16553 Alpha occ. eigenvalues -- -0.83815 -0.79504 -0.74411 -0.73497 -0.67829 Alpha occ. eigenvalues -- -0.67098 -0.61404 -0.59465 -0.52215 -0.50204 Alpha occ. eigenvalues -- -0.47076 -0.44308 -0.43445 -0.43195 -0.41741 Alpha occ. eigenvalues -- -0.40927 -0.40465 -0.39804 -0.37923 -0.36786 Alpha occ. eigenvalues -- -0.36119 -0.35441 -0.34006 -0.32378 -0.31101 Alpha occ. eigenvalues -- -0.29753 -0.23907 -0.22560 Alpha virt. eigenvalues -- 0.02817 0.03650 0.08858 0.10883 0.12027 Alpha virt. eigenvalues -- 0.13202 0.13698 0.14252 0.14627 0.15968 Alpha virt. eigenvalues -- 0.17311 0.18016 0.18051 0.18633 0.19875 Alpha virt. eigenvalues -- 0.20610 0.21124 0.21917 0.23528 0.24436 Alpha virt. eigenvalues -- 0.26988 0.27916 0.28245 0.28555 0.32220 Alpha virt. eigenvalues -- 0.35873 0.39781 0.45470 0.49823 0.52355 Alpha virt. eigenvalues -- 0.52766 0.54168 0.54326 0.55559 0.56572 Alpha virt. eigenvalues -- 0.57299 0.58791 0.61867 0.63127 0.64075 Alpha virt. eigenvalues -- 0.65195 0.67413 0.68688 0.69866 0.70963 Alpha virt. eigenvalues -- 0.72716 0.73067 0.75184 0.75637 0.78273 Alpha virt. eigenvalues -- 0.79787 0.81288 0.84043 0.84781 0.85231 Alpha virt. eigenvalues -- 0.87310 0.87565 0.88268 0.89211 0.90715 Alpha virt. eigenvalues -- 0.91071 0.92207 0.92535 0.94341 0.95252 Alpha virt. eigenvalues -- 0.96381 0.96662 0.97258 1.00126 1.01582 Alpha virt. eigenvalues -- 1.02128 1.05119 1.12491 1.12574 1.18098 Alpha virt. eigenvalues -- 1.21486 1.21938 1.26530 1.31497 1.37121 Alpha virt. eigenvalues -- 1.38940 1.42626 1.45227 1.46036 1.53248 Alpha virt. eigenvalues -- 1.56796 1.64289 1.67388 1.70115 1.75343 Alpha virt. eigenvalues -- 1.78797 1.81010 1.82838 1.84686 1.86017 Alpha virt. eigenvalues -- 1.87923 1.90728 1.92069 1.93620 1.94445 Alpha virt. eigenvalues -- 1.95469 1.97170 1.99888 2.02691 2.04264 Alpha virt. eigenvalues -- 2.06922 2.12344 2.13113 2.16089 2.18517 Alpha virt. eigenvalues -- 2.20518 2.22049 2.26320 2.27300 2.32025 Alpha virt. eigenvalues -- 2.33367 2.34736 2.37962 2.41178 2.44052 Alpha virt. eigenvalues -- 2.45937 2.47387 2.48451 2.50714 2.54716 Alpha virt. eigenvalues -- 2.57894 2.66491 2.71183 2.72218 2.78022 Alpha virt. eigenvalues -- 2.89906 2.95555 2.98145 3.08715 4.11645 Alpha virt. eigenvalues -- 4.14526 4.19326 4.21670 4.25594 4.32770 Alpha virt. eigenvalues -- 4.45366 4.48193 4.55463 4.67843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106218 0.332154 -0.023540 -0.031133 -0.037859 0.367727 2 C 0.332154 4.962099 0.726581 -0.046182 -0.012102 -0.033495 3 C -0.023540 0.726581 4.612942 0.377074 -0.028046 -0.012223 4 C -0.031133 -0.046182 0.377074 5.128408 0.337877 -0.030177 5 C -0.037859 -0.012102 -0.028046 0.337877 5.078148 0.357795 6 C 0.367727 -0.033495 -0.012223 -0.030177 0.357795 5.002267 7 C -0.029933 0.003838 0.000611 0.003761 -0.037014 0.386344 8 C -0.010664 0.000690 -0.000035 0.000089 -0.004257 -0.047952 9 H 0.000098 -0.000004 0.000000 0.000003 -0.000100 0.006093 10 H 0.003690 -0.000136 -0.000002 -0.000012 0.000378 -0.014551 11 C 0.004462 -0.000156 -0.000000 0.000041 -0.003686 -0.064906 12 H -0.000054 -0.000010 0.000001 0.000010 0.000008 -0.002750 13 H -0.000130 0.000001 0.000000 0.000004 -0.000005 0.004221 14 H 0.000063 0.000012 -0.000006 -0.000283 0.001114 -0.001744 15 H -0.051743 0.000300 -0.001263 -0.000266 -0.057230 0.372300 16 H -0.007347 0.001139 -0.003241 -0.035430 0.369383 -0.039229 17 H 0.005237 0.000462 0.003627 -0.030534 0.364386 -0.038150 18 H -0.000025 0.001880 -0.038838 0.363957 -0.032254 0.004944 19 H 0.001162 -0.002808 -0.033346 0.354854 -0.030618 -0.005895 20 C 0.007643 -0.038712 0.364662 -0.078204 0.004702 -0.000101 21 H -0.000107 -0.000994 -0.033554 -0.001095 0.000148 -0.000043 22 H -0.000236 -0.000661 -0.030284 -0.001273 -0.000180 0.000048 23 H -0.000011 -0.004231 -0.027601 0.004700 -0.000162 0.000017 24 H -0.054412 0.350457 -0.037204 0.008032 -0.000244 0.003891 25 H 0.364848 -0.030702 0.001982 -0.000029 0.006264 -0.034455 26 H 0.354126 -0.033505 -0.005028 0.001631 -0.009245 -0.026932 7 8 9 10 11 12 1 C -0.029933 -0.010664 0.000098 0.003690 0.004462 -0.000054 2 C 0.003838 0.000690 -0.000004 -0.000136 -0.000156 -0.000010 3 C 0.000611 -0.000035 0.000000 -0.000002 -0.000000 0.000001 4 C 0.003761 0.000089 0.000003 -0.000012 0.000041 0.000010 5 C -0.037014 -0.004257 -0.000100 0.000378 -0.003686 0.000008 6 C 0.386344 -0.047952 0.006093 -0.014551 -0.064906 -0.002750 7 C 4.587005 0.683412 -0.019306 -0.026991 0.375459 -0.030593 8 C 0.683412 5.129938 0.352096 0.357331 -0.058391 -0.000310 9 H -0.019306 0.352096 0.584424 -0.045286 -0.013591 0.000302 10 H -0.026991 0.357331 -0.045286 0.578843 0.006925 -0.000203 11 C 0.375459 -0.058391 -0.013591 0.006925 5.188574 0.361068 12 H -0.030593 -0.000310 0.000302 -0.000203 0.361068 0.578513 13 H -0.026949 -0.004972 0.007130 -0.000008 0.363980 -0.027776 14 H -0.032128 0.000663 0.000139 -0.000197 0.360910 -0.037141 15 H -0.048172 0.004840 -0.000174 0.000027 -0.007125 0.005699 16 H -0.003733 0.002935 -0.000039 -0.000088 -0.000088 0.000023 17 H -0.004361 -0.000124 -0.000010 0.000020 0.002097 0.000034 18 H -0.000054 0.000000 -0.000000 0.000001 -0.000003 -0.000000 19 H -0.000220 -0.000003 -0.000000 -0.000001 0.000022 -0.000002 20 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000109 -0.000001 -0.000000 0.000009 0.000002 0.000000 25 H -0.001261 0.001653 -0.000053 0.000221 0.000016 -0.000020 26 H -0.007885 0.001714 -0.000032 0.005608 -0.000001 0.000010 13 14 15 16 17 18 1 C -0.000130 0.000063 -0.051743 -0.007347 0.005237 -0.000025 2 C 0.000001 0.000012 0.000300 0.001139 0.000462 0.001880 3 C 0.000000 -0.000006 -0.001263 -0.003241 0.003627 -0.038838 4 C 0.000004 -0.000283 -0.000266 -0.035430 -0.030534 0.363957 5 C -0.000005 0.001114 -0.057230 0.369383 0.364386 -0.032254 6 C 0.004221 -0.001744 0.372300 -0.039229 -0.038150 0.004944 7 C -0.026949 -0.032128 -0.048172 -0.003733 -0.004361 -0.000054 8 C -0.004972 0.000663 0.004840 0.002935 -0.000124 0.000000 9 H 0.007130 0.000139 -0.000174 -0.000039 -0.000010 -0.000000 10 H -0.000008 -0.000197 0.000027 -0.000088 0.000020 0.000001 11 C 0.363980 0.360910 -0.007125 -0.000088 0.002097 -0.000003 12 H -0.027776 -0.037141 0.005699 0.000023 0.000034 -0.000000 13 H 0.561222 -0.028303 0.000091 -0.000002 -0.000165 -0.000000 14 H -0.028303 0.579326 -0.000545 -0.000084 0.004657 0.000007 15 H 0.000091 -0.000545 0.650461 0.006890 -0.003607 0.000149 16 H -0.000002 -0.000084 0.006890 0.599654 -0.036171 -0.005556 17 H -0.000165 0.004657 -0.003607 -0.036171 0.608300 -0.001476 18 H -0.000000 0.000007 0.000149 -0.005556 -0.001476 0.610081 19 H -0.000000 0.000012 0.003309 0.005359 -0.004961 -0.041345 20 C -0.000000 -0.000000 -0.000162 -0.000041 -0.000141 -0.003641 21 H -0.000000 -0.000000 -0.000016 0.000003 0.000007 -0.000822 22 H -0.000000 0.000000 0.000005 0.000003 -0.000008 0.005116 23 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000026 24 H -0.000000 0.000000 0.000048 -0.000057 0.000013 -0.000173 25 H -0.000003 0.000003 -0.006172 0.000073 -0.000153 -0.000004 26 H 0.000003 -0.000008 0.006515 0.004561 -0.000128 0.000115 19 20 21 22 23 24 1 C 0.001162 0.007643 -0.000107 -0.000236 -0.000011 -0.054412 2 C -0.002808 -0.038712 -0.000994 -0.000661 -0.004231 0.350457 3 C -0.033346 0.364662 -0.033554 -0.030284 -0.027601 -0.037204 4 C 0.354854 -0.078204 -0.001095 -0.001273 0.004700 0.008032 5 C -0.030618 0.004702 0.000148 -0.000180 -0.000162 -0.000244 6 C -0.005895 -0.000101 -0.000043 0.000048 0.000017 0.003891 7 C -0.000220 -0.000002 -0.000000 0.000000 -0.000000 -0.000109 8 C -0.000003 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000009 11 C 0.000022 0.000000 0.000000 -0.000000 0.000000 0.000002 12 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000012 -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.003309 -0.000162 -0.000016 0.000005 0.000000 0.000048 16 H 0.005359 -0.000041 0.000003 0.000003 -0.000000 -0.000057 17 H -0.004961 -0.000141 0.000007 -0.000008 0.000002 0.000013 18 H -0.041345 -0.003641 -0.000822 0.005116 0.000026 -0.000173 19 H 0.611799 -0.000442 0.003722 -0.000582 -0.000150 -0.000229 20 C -0.000442 5.186796 0.364405 0.359920 0.361877 -0.015336 21 H 0.003722 0.364405 0.586635 -0.038954 -0.028418 0.000137 22 H -0.000582 0.359920 -0.038954 0.585492 -0.027744 0.000242 23 H -0.000150 0.361877 -0.028418 -0.027744 0.562788 0.008026 24 H -0.000229 -0.015336 0.000137 0.000242 0.008026 0.628280 25 H 0.000086 -0.000139 0.000014 -0.000003 -0.000009 -0.003620 26 H -0.000065 -0.000209 -0.000007 0.000029 -0.000001 0.001892 25 26 1 C 0.364848 0.354126 2 C -0.030702 -0.033505 3 C 0.001982 -0.005028 4 C -0.000029 0.001631 5 C 0.006264 -0.009245 6 C -0.034455 -0.026932 7 C -0.001261 -0.007885 8 C 0.001653 0.001714 9 H -0.000053 -0.000032 10 H 0.000221 0.005608 11 C 0.000016 -0.000001 12 H -0.000020 0.000010 13 H -0.000003 0.000003 14 H 0.000003 -0.000008 15 H -0.006172 0.006515 16 H 0.000073 0.004561 17 H -0.000153 -0.000128 18 H -0.000004 0.000115 19 H 0.000086 -0.000065 20 C -0.000139 -0.000209 21 H 0.000014 -0.000007 22 H -0.000003 0.000029 23 H -0.000009 -0.000001 24 H -0.003620 0.001892 25 H 0.600287 -0.041551 26 H -0.041551 0.603467 Mulliken charges: 1 1 C -0.300234 2 C -0.175916 3 C 0.186730 4 C -0.325824 5 C -0.267203 6 C -0.153044 7 C 0.228280 8 C -0.408654 9 H 0.128309 10 H 0.134420 11 C -0.515610 12 H 0.153192 13 H 0.151663 14 H 0.153532 15 H 0.125838 16 H 0.141084 17 H 0.131147 18 H 0.137913 19 H 0.140345 20 C -0.512877 21 H 0.148940 22 H 0.149069 23 H 0.150892 24 H 0.110355 25 H 0.142725 26 H 0.144925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012584 2 C -0.065560 3 C 0.186730 4 C -0.047565 5 C 0.005028 6 C -0.027205 7 C 0.228280 8 C -0.145925 11 C -0.057223 20 C -0.063976 Electronic spatial extent (au): = 1898.2310 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2664 Y= -0.5462 Z= -0.1654 Tot= 0.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3667 YY= -61.7162 ZZ= -64.0309 XY= -0.4104 XZ= -0.4274 YZ= 0.4874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3379 YY= 0.9884 ZZ= -1.3263 XY= -0.4104 XZ= -0.4274 YZ= 0.4874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5191 YYY= 1.0351 ZZZ= -1.1780 XYY= -2.3757 XXY= -3.2001 XXZ= 0.0450 XZZ= -1.1200 YZZ= -1.0356 YYZ= 0.3156 XYZ= 3.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1924.9045 YYYY= -471.0043 ZZZZ= -181.9068 XXXY= -5.7857 XXXZ= 5.1265 YYYX= -6.2450 YYYZ= -0.0800 ZZZX= -8.9370 ZZZY= 1.1603 XXYY= -406.6941 XXZZ= -365.7261 YYZZ= -108.2388 XXYZ= 2.5097 YYXZ= 6.9525 ZZXY= 3.8830 N-N= 5.265654277173D+02 E-N=-1.955999812418D+03 KE= 3.867424589815D+02 B after Tr= 0.004667 -0.001019 -0.004693 Rot= 1.000000 0.000032 0.000836 -0.000318 Ang= 0.10 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 C,7,B10,6,A9,5,D8,0 H,11,B11,7,A10,6,D9,0 H,11,B12,7,A11,6,D10,0 H,11,B13,7,A12,6,D11,0 H,6,B14,5,A13,4,D12,0 H,5,B15,4,A14,3,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,3,A16,2,D15,0 H,4,B18,3,A17,2,D16,0 C,3,B19,2,A18,1,D17,0 H,20,B20,3,A19,2,D18,0 H,20,B21,3,A20,2,D19,0 H,20,B22,3,A21,2,D20,0 H,2,B23,1,A22,6,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.50953548 B2=1.33962911 B3=1.51467523 B4=1.53554139 B5=1.54649791 B6=1.52236147 B7=1.33750442 B8=1.08736513 B9=1.08536377 B10=1.51201322 B11=1.09898914 B12=1.09428417 B13=1.09792632 B14=1.10236781 B15=1.09833204 B16=1.09627745 B17=1.10003379 B18=1.10241628 B19=1.50693451 B20=1.09950654 B21=1.09923583 B22=1.09486576 B23=1.09033337 B24=1.09836841 B25=1.1005962 A1=124.60399024 A2=121.35143522 A3=113.21719052 A4=111.1540438 A5=112.00015774 A6=124.14648339 A7=121.07000666 A8=122.95983775 A9=115.13610627 A10=110.77793565 A11=111.696993 A12=111.79274889 A13=106.62512755 A14=109.87347286 A15=109.71423558 A16=109.45304204 A17=109.01136491 A18=122.37521995 A19=111.1648615 A20=111.27070173 A21=111.81869895 A22=116.4033042 A23=109.9890648 A24=108.96336187 D1=0.78803846 D2=12.76797399 D3=-44.14665512 D4=-169.70469168 D5=-102.25769222 D6=178.96556954 D7=-1.1631037 D8=77.69987075 D9=62.79611914 D10=-176.70956391 D11=-55.72136353 D12=-53.09129714 D13=75.70511086 D14=-167.36675735 D15=135.50708775 D16=-109.98122799 D17=-178.73880961 D18=122.02714164 D19=-119.63015465 D20=1.32004029 D21=-162.51675255 D22=140.07509582 D23=-104.67878176 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C10H16\BESSELMAN\30-Sep-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H16 (S)-limonene\ \0,1\C,0.0022451318,0.0251497483,0.0008312167\C,0.0133036742,0.0551127 578,1.5100287819\C,1.1191458187,-0.001823048,2.2640033218\C,2.49598080 85,-0.0866860187,1.6384118023\C,2.4959946915,0.2122646014,0.132252483\ C,1.3243996955,-0.5041375025,-0.5789359359\C,1.4466140855,-0.430464065 7,-2.0945943152\C,0.7432191911,0.4068595176,-2.8646871054\H,0.88267526 91,0.4288093805,-3.9428490301\H,0.0063023794,1.0971524779,-2.466612038 2\C,2.443253951,-1.3891925507,-2.7059310969\H,2.1468547106,-2.43093687 06,-2.5196694578\H,2.5279478706,-1.2492400848,-3.7879191214\H,3.444207 3956,-1.2687240811,-2.2711647826\H,1.3920772571,-1.5693316462,-0.30326 22481\H,2.3911701606,1.2928814423,-0.0339171187\H,3.4588041044,-0.0802 10765,-0.3028112484\H,3.1762199771,0.6069086148,2.1544306988\H,2.91314 50531,-1.0902591761,1.8231726309\C,1.0700457298,0.0039310241,3.7701267 221\H,1.5538877652,-0.8912969978,4.1865139188\H,1.6095647527,0.8678988 057,4.1834042348\H,0.0413446331,0.0356989804,4.1436182004\H,-0.9575266 123,0.1302026428,2.0006171249\H,-0.8335698136,-0.5914911016,-0.3563530 594\H,-0.1979151171,1.0398230753,-0.3755806863\\Version=ES64L-G16RevC. 01\State=1-A\HF=-390.6760613\RMSD=9.346e-09\RMSF=5.331e-06\Dipole=0.17 85073,-0.1097969,0.1322285\Quadrupole=0.4417064,-0.5866833,0.144977,-0 .8119871,-0.1081654,0.4023716\PG=C01 [X(C10H16)]\\@ The archive entry for this job was punched. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 35 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 35 minutes 3.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:56:28 2019. 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-13362/417762/Gau-28301.chk" ------------------- C10H16 (S)-limonene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0022451318,0.0251497483,0.0008312167 C,0,0.0133036742,0.0551127578,1.5100287819 C,0,1.1191458187,-0.001823048,2.2640033218 C,0,2.4959808085,-0.0866860187,1.6384118023 C,0,2.4959946915,0.2122646014,0.132252483 C,0,1.3243996955,-0.5041375025,-0.5789359359 C,0,1.4466140855,-0.4304640657,-2.0945943152 C,0,0.7432191911,0.4068595176,-2.8646871054 H,0,0.8826752691,0.4288093805,-3.9428490301 H,0,0.0063023794,1.0971524779,-2.4666120382 C,0,2.443253951,-1.3891925507,-2.7059310969 H,0,2.1468547106,-2.4309368706,-2.5196694578 H,0,2.5279478706,-1.2492400848,-3.7879191214 H,0,3.4442073956,-1.2687240811,-2.2711647826 H,0,1.3920772571,-1.5693316462,-0.3032622481 H,0,2.3911701606,1.2928814423,-0.0339171187 H,0,3.4588041044,-0.080210765,-0.3028112484 H,0,3.1762199771,0.6069086148,2.1544306988 H,0,2.9131450531,-1.0902591761,1.8231726309 C,0,1.0700457298,0.0039310241,3.7701267221 H,0,1.5538877652,-0.8912969978,4.1865139188 H,0,1.6095647527,0.8678988057,4.1834042348 H,0,0.0413446331,0.0356989804,4.1436182004 H,0,-0.9575266123,0.1302026428,2.0006171249 H,0,-0.8335698136,-0.5914911016,-0.3563530594 H,0,-0.1979151171,1.0398230753,-0.3755806863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5377 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.5069 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5355 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.1 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5465 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5224 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3375 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.512 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0874 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.099 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.0992 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1787 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 109.9891 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 108.9634 calculate D2E/DX2 analytically ! ! A4 A(6,1,25) 109.7826 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 110.1678 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 105.5438 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.604 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 116.4033 calculate D2E/DX2 analytically ! ! A9 A(3,2,24) 118.9926 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3514 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 122.3752 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 116.2718 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.2172 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 109.453 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.0114 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 109.716 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 109.9755 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 105.1513 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.154 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 109.8735 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 109.7142 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 108.2939 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 111.0546 calculate D2E/DX2 analytically ! ! A24 A(16,5,17) 106.6345 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.5758 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 115.3254 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 106.9244 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 112.0002 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 106.6251 calculate D2E/DX2 analytically ! ! A30 A(7,6,15) 106.9063 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 124.1465 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 115.1361 calculate D2E/DX2 analytically ! ! A33 A(8,7,11) 120.7174 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 121.07 calculate D2E/DX2 analytically ! ! A35 A(7,8,10) 122.9598 calculate D2E/DX2 analytically ! ! A36 A(9,8,10) 115.97 calculate D2E/DX2 analytically ! ! A37 A(7,11,12) 110.7779 calculate D2E/DX2 analytically ! ! A38 A(7,11,13) 111.697 calculate D2E/DX2 analytically ! ! A39 A(7,11,14) 111.7927 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 108.0403 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 106.4259 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 107.8752 calculate D2E/DX2 analytically ! ! A43 A(3,20,21) 111.1649 calculate D2E/DX2 analytically ! ! A44 A(3,20,22) 111.2707 calculate D2E/DX2 analytically ! ! A45 A(3,20,23) 111.8187 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 106.3545 calculate D2E/DX2 analytically ! ! A47 A(21,20,23) 107.9326 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 108.0648 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 17.5811 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) -162.5168 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 140.0751 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,24) -40.0228 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -104.6788 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,24) 75.2234 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -47.3444 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -173.9467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) 67.3487 calculate D2E/DX2 analytically ! ! D10 D(25,1,6,5) -169.9554 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,7) 63.4423 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,15) -55.2623 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 74.2282 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -52.3741 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,15) -171.0787 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.788 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) -178.7388 calculate D2E/DX2 analytically ! ! D18 D(24,2,3,4) -179.1117 calculate D2E/DX2 analytically ! ! D19 D(24,2,3,20) 1.3614 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 12.768 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,18) 135.5071 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -109.9812 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) -167.6777 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,18) -44.9385 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,19) 69.5731 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,21) 122.0271 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,22) -119.6302 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,23) 1.32 calculate D2E/DX2 analytically ! ! D29 D(4,3,20,21) -57.5222 calculate D2E/DX2 analytically ! ! D30 D(4,3,20,22) 60.8205 calculate D2E/DX2 analytically ! ! D31 D(4,3,20,23) -178.2293 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -44.1467 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 75.7051 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,17) -167.3668 calculate D2E/DX2 analytically ! ! D35 D(18,4,5,6) -166.7399 calculate D2E/DX2 analytically ! ! D36 D(18,4,5,16) -46.8881 calculate D2E/DX2 analytically ! ! D37 D(18,4,5,17) 70.04 calculate D2E/DX2 analytically ! ! D38 D(19,4,5,6) 78.0664 calculate D2E/DX2 analytically ! ! D39 D(19,4,5,16) -162.0818 calculate D2E/DX2 analytically ! ! D40 D(19,4,5,17) -45.1537 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 61.7972 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) -169.7047 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,15) -53.0913 calculate D2E/DX2 analytically ! ! D44 D(16,5,6,1) -58.9891 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,7) 69.509 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,15) -173.8776 calculate D2E/DX2 analytically ! ! D47 D(17,5,6,1) -175.7545 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,7) -47.2564 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,15) 69.357 calculate D2E/DX2 analytically ! ! D50 D(1,6,7,8) 22.584 calculate D2E/DX2 analytically ! ! D51 D(1,6,7,11) -157.4585 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) -102.2577 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,11) 77.6999 calculate D2E/DX2 analytically ! ! D54 D(15,6,7,8) 141.2986 calculate D2E/DX2 analytically ! ! D55 D(15,6,7,11) -38.7439 calculate D2E/DX2 analytically ! ! D56 D(6,7,8,9) 178.9656 calculate D2E/DX2 analytically ! ! D57 D(6,7,8,10) -1.1631 calculate D2E/DX2 analytically ! ! D58 D(11,7,8,9) -0.9897 calculate D2E/DX2 analytically ! ! D59 D(11,7,8,10) 178.8816 calculate D2E/DX2 analytically ! ! D60 D(6,7,11,12) 62.7961 calculate D2E/DX2 analytically ! ! D61 D(6,7,11,13) -176.7096 calculate D2E/DX2 analytically ! ! D62 D(6,7,11,14) -55.7214 calculate D2E/DX2 analytically ! ! D63 D(8,7,11,12) -117.2447 calculate D2E/DX2 analytically ! ! D64 D(8,7,11,13) 3.2496 calculate D2E/DX2 analytically ! ! D65 D(8,7,11,14) 124.2378 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 0.002245 0.025150 0.000831 2 6 0 0.013304 0.055113 1.510029 3 6 0 1.119146 -0.001823 2.264003 4 6 0 2.495981 -0.086686 1.638412 5 6 0 2.495995 0.212265 0.132252 6 6 0 1.324400 -0.504138 -0.578936 7 6 0 1.446614 -0.430464 -2.094594 8 6 0 0.743219 0.406860 -2.864687 9 1 0 0.882675 0.428809 -3.942849 10 1 0 0.006302 1.097152 -2.466612 11 6 0 2.443254 -1.389193 -2.705931 12 1 0 2.146855 -2.430937 -2.519669 13 1 0 2.527948 -1.249240 -3.787919 14 1 0 3.444207 -1.268724 -2.271165 15 1 0 1.392077 -1.569332 -0.303262 16 1 0 2.391170 1.292881 -0.033917 17 1 0 3.458804 -0.080211 -0.302811 18 1 0 3.176220 0.606909 2.154431 19 1 0 2.913145 -1.090259 1.823173 20 6 0 1.070046 0.003931 3.770127 21 1 0 1.553888 -0.891297 4.186514 22 1 0 1.609565 0.867899 4.183404 23 1 0 0.041345 0.035699 4.143618 24 1 0 -0.957527 0.130203 2.000617 25 1 0 -0.833570 -0.591491 -0.356353 26 1 0 -0.197915 1.039823 -0.375581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509535 0.000000 3 C 2.523914 1.339629 0.000000 4 C 2.985447 2.490035 1.514675 0.000000 5 C 2.504211 2.843716 2.546745 1.535541 0.000000 6 C 1.537650 2.528934 2.894262 2.542341 1.546498 7 C 2.585458 3.909408 4.391849 3.892902 2.544238 8 C 2.984282 4.449117 5.158663 4.857331 3.477317 9 H 4.060876 5.534377 6.226265 5.832578 4.388182 10 H 2.690257 4.110908 4.982458 4.944815 3.706169 11 C 3.909661 5.075923 5.327129 4.535705 3.259253 12 H 4.121242 5.193356 5.462628 4.786130 3.760466 13 H 4.728411 6.007747 6.337708 5.549560 4.183869 14 H 4.322404 5.274568 5.251543 4.192987 2.978061 15 H 2.136932 2.797831 3.020336 2.680847 2.140652 16 H 2.704684 3.093556 2.928266 2.170455 1.098332 17 H 3.471469 3.895661 3.474001 2.166891 1.096277 18 H 3.879504 3.274717 2.148049 1.100034 2.169713 19 H 3.610873 3.133531 2.144168 1.102416 2.174809 20 C 3.917683 2.495469 1.506935 2.566264 3.912910 21 H 4.557127 3.229963 2.162455 2.833331 4.306094 22 H 4.559344 3.218013 2.163568 2.859012 4.198505 23 H 4.142985 2.633810 2.167029 3.509455 4.706117 24 H 2.220662 1.090333 2.097468 3.479216 3.927382 25 H 1.098368 2.149110 3.320704 3.914054 3.459878 26 H 1.100596 2.137707 3.128431 3.547149 2.863546 6 7 8 9 10 6 C 0.000000 7 C 1.522361 0.000000 8 C 2.528309 1.337504 0.000000 9 H 3.518724 2.114810 1.087365 0.000000 10 H 2.804431 2.132254 1.085364 1.842278 0.000000 11 C 2.561106 1.512013 2.478129 2.696387 3.489687 12 H 2.855772 2.161693 3.184701 3.435366 4.127008 13 H 3.507318 2.169568 2.603897 2.355159 3.689188 14 H 2.818123 2.173531 3.233448 3.498227 4.177890 15 H 1.102368 2.123409 3.299583 4.183139 3.702782 16 H 2.159704 2.847542 3.393234 4.278075 3.412317 17 H 2.193545 2.716997 3.764950 4.488365 4.241225 18 H 3.483526 4.703392 5.581313 6.516816 5.625189 19 H 2.939009 4.234966 5.378287 6.298999 5.624656 20 C 4.386020 5.892831 6.655067 7.726941 6.420560 21 H 4.786655 6.298904 7.215388 8.263156 7.114284 22 H 4.964241 6.412922 7.116088 8.170505 6.844394 23 H 4.923431 6.411504 7.053136 8.139615 6.695002 24 H 3.501952 4.781736 5.161420 6.228989 4.671198 25 H 2.171176 2.871698 3.126453 4.104810 2.830211 26 H 2.177753 2.796646 2.735329 3.777091 2.101762 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.094284 1.774851 0.000000 14 H 1.097926 1.759437 1.772133 0.000000 15 H 2.628734 2.494897 3.679062 2.859063 0.000000 16 H 3.786277 4.483913 4.535815 3.560335 3.043517 17 H 2.918863 3.487346 3.791978 2.299390 2.547320 18 H 5.305165 5.668801 6.259159 4.814116 3.736234 19 H 4.563216 4.609218 5.626544 4.132490 2.657985 20 C 6.765044 6.830054 7.798716 6.614643 4.378511 21 H 6.967401 6.906156 8.041673 6.739241 4.543567 22 H 7.297427 7.490140 8.298657 7.042197 5.110535 23 H 7.397014 7.410592 8.410918 7.377699 4.916843 24 H 6.002122 6.052240 6.896270 6.291294 3.703635 25 H 4.110282 4.116604 4.848513 4.735454 2.431562 26 H 4.278601 4.705448 4.930942 4.710381 3.056304 16 17 18 19 20 16 H 0.000000 17 H 1.759980 0.000000 18 H 2.423990 2.567104 0.000000 19 H 3.066040 2.416143 1.749091 0.000000 20 C 4.228181 4.722507 2.722136 2.895669 0.000000 21 H 4.825320 4.943744 3.000991 2.733596 1.099507 22 H 4.310141 4.944161 2.576676 3.332326 1.099236 23 H 4.955198 5.609207 3.756407 3.859985 1.094866 24 H 4.087165 4.985382 4.163985 4.062402 2.694097 25 H 3.748836 4.323048 4.880431 4.363138 4.583243 26 H 2.623764 3.825097 4.239476 4.364683 4.457318 21 22 23 24 25 21 H 0.000000 22 H 1.760079 0.000000 23 H 1.774528 1.775797 0.000000 24 H 3.482644 3.449451 2.366248 0.000000 25 H 5.140766 5.357996 4.626941 2.468100 0.000000 26 H 5.254593 4.907228 4.635587 2.655322 1.750889 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 -0.026182 1.356445 -0.165840 2 6 0 -1.524328 1.187512 -0.241449 3 6 0 -2.170495 0.030947 -0.042868 4 6 0 -1.422826 -1.240310 0.302293 5 6 0 0.040812 -0.993874 0.695894 6 6 0 0.715181 0.012967 -0.264916 7 6 0 2.221036 0.082954 -0.052579 8 6 0 2.840996 1.066032 0.609331 9 1 0 3.919733 1.057376 0.745764 10 1 0 2.314498 1.912849 1.037951 11 6 0 3.007908 -1.061035 -0.651165 12 1 0 2.900405 -1.078049 -1.744751 13 1 0 4.074057 -0.985144 -0.416592 14 1 0 2.651610 -2.034343 -0.288997 15 1 0 0.552850 -0.368577 -1.286330 16 1 0 0.089850 -0.584714 1.713988 17 1 0 0.584268 -1.945799 0.713725 18 1 0 -1.943971 -1.761611 1.118827 19 1 0 -1.470874 -1.929667 -0.556659 20 6 0 -3.668409 -0.086593 -0.158142 21 1 0 -3.951004 -0.836160 -0.911272 22 1 0 -4.116687 -0.416111 0.789900 23 1 0 -4.130802 0.865075 -0.439659 24 1 0 -2.102073 2.082543 -0.473736 25 1 0 0.316449 2.029784 -0.963104 26 1 0 0.229539 1.862278 0.777586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0375898 0.7332792 0.6413248 Standard basis: 6-31G(d) (6D, 7F) There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.5654277173 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417762/Gau-28301.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) = -390.676061275 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 182 NBasis= 182 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 182 NOA= 38 NOB= 38 NVA= 144 NVB= 144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.76D-15 1.23D-09 XBig12= 8.86D+01 3.12D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.76D-15 1.23D-09 XBig12= 4.80D+00 4.71D-01. 78 vectors produced by pass 2 Test12= 6.76D-15 1.23D-09 XBig12= 3.74D-02 2.40D-02. 78 vectors produced by pass 3 Test12= 6.76D-15 1.23D-09 XBig12= 7.15D-05 1.18D-03. 78 vectors produced by pass 4 Test12= 6.76D-15 1.23D-09 XBig12= 6.38D-08 2.20D-05. 33 vectors produced by pass 5 Test12= 6.76D-15 1.23D-09 XBig12= 3.50D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 6.76D-15 1.23D-09 XBig12= 2.87D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 426 with 81 vectors. Isotropic polarizability for W= 0.000000 102.18 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18828 -10.18661 -10.18177 -10.18109 -10.17878 Alpha occ. eigenvalues -- -10.17825 -10.17703 -10.17567 -10.17064 -10.16553 Alpha occ. eigenvalues -- -0.83816 -0.79504 -0.74411 -0.73497 -0.67829 Alpha occ. eigenvalues -- -0.67098 -0.61404 -0.59465 -0.52215 -0.50204 Alpha occ. eigenvalues -- -0.47076 -0.44308 -0.43445 -0.43195 -0.41741 Alpha occ. eigenvalues -- -0.40927 -0.40465 -0.39804 -0.37923 -0.36786 Alpha occ. eigenvalues -- -0.36119 -0.35441 -0.34006 -0.32378 -0.31101 Alpha occ. eigenvalues -- -0.29753 -0.23907 -0.22560 Alpha virt. eigenvalues -- 0.02817 0.03650 0.08858 0.10883 0.12027 Alpha virt. eigenvalues -- 0.13202 0.13698 0.14252 0.14627 0.15968 Alpha virt. eigenvalues -- 0.17311 0.18016 0.18051 0.18633 0.19875 Alpha virt. eigenvalues -- 0.20610 0.21124 0.21917 0.23528 0.24436 Alpha virt. eigenvalues -- 0.26988 0.27916 0.28245 0.28555 0.32220 Alpha virt. eigenvalues -- 0.35873 0.39781 0.45470 0.49823 0.52355 Alpha virt. eigenvalues -- 0.52766 0.54168 0.54326 0.55559 0.56572 Alpha virt. eigenvalues -- 0.57299 0.58791 0.61867 0.63127 0.64075 Alpha virt. eigenvalues -- 0.65195 0.67413 0.68688 0.69866 0.70963 Alpha virt. eigenvalues -- 0.72716 0.73067 0.75184 0.75637 0.78273 Alpha virt. eigenvalues -- 0.79787 0.81288 0.84043 0.84781 0.85231 Alpha virt. eigenvalues -- 0.87310 0.87565 0.88268 0.89211 0.90715 Alpha virt. eigenvalues -- 0.91071 0.92207 0.92535 0.94341 0.95252 Alpha virt. eigenvalues -- 0.96381 0.96662 0.97258 1.00126 1.01582 Alpha virt. eigenvalues -- 1.02128 1.05119 1.12491 1.12574 1.18098 Alpha virt. eigenvalues -- 1.21486 1.21938 1.26530 1.31497 1.37121 Alpha virt. eigenvalues -- 1.38940 1.42626 1.45227 1.46036 1.53248 Alpha virt. eigenvalues -- 1.56796 1.64289 1.67388 1.70115 1.75343 Alpha virt. eigenvalues -- 1.78797 1.81010 1.82838 1.84686 1.86017 Alpha virt. eigenvalues -- 1.87923 1.90728 1.92069 1.93620 1.94445 Alpha virt. eigenvalues -- 1.95469 1.97170 1.99888 2.02691 2.04264 Alpha virt. eigenvalues -- 2.06922 2.12344 2.13113 2.16089 2.18517 Alpha virt. eigenvalues -- 2.20518 2.22049 2.26320 2.27300 2.32025 Alpha virt. eigenvalues -- 2.33367 2.34736 2.37962 2.41178 2.44052 Alpha virt. eigenvalues -- 2.45937 2.47387 2.48451 2.50714 2.54716 Alpha virt. eigenvalues -- 2.57894 2.66491 2.71183 2.72218 2.78022 Alpha virt. eigenvalues -- 2.89906 2.95555 2.98145 3.08715 4.11645 Alpha virt. eigenvalues -- 4.14526 4.19326 4.21670 4.25594 4.32770 Alpha virt. eigenvalues -- 4.45366 4.48193 4.55463 4.67843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106218 0.332154 -0.023540 -0.031133 -0.037859 0.367727 2 C 0.332154 4.962099 0.726581 -0.046182 -0.012102 -0.033495 3 C -0.023540 0.726581 4.612942 0.377074 -0.028046 -0.012223 4 C -0.031133 -0.046182 0.377074 5.128408 0.337877 -0.030177 5 C -0.037859 -0.012102 -0.028046 0.337877 5.078149 0.357795 6 C 0.367727 -0.033495 -0.012223 -0.030177 0.357795 5.002268 7 C -0.029933 0.003838 0.000611 0.003761 -0.037014 0.386343 8 C -0.010664 0.000690 -0.000035 0.000089 -0.004257 -0.047952 9 H 0.000098 -0.000004 0.000000 0.000003 -0.000100 0.006093 10 H 0.003690 -0.000136 -0.000002 -0.000012 0.000378 -0.014551 11 C 0.004462 -0.000156 -0.000000 0.000041 -0.003686 -0.064906 12 H -0.000054 -0.000010 0.000001 0.000010 0.000008 -0.002750 13 H -0.000130 0.000001 0.000000 0.000004 -0.000005 0.004221 14 H 0.000063 0.000012 -0.000006 -0.000283 0.001114 -0.001744 15 H -0.051743 0.000300 -0.001263 -0.000266 -0.057230 0.372300 16 H -0.007347 0.001139 -0.003241 -0.035430 0.369383 -0.039229 17 H 0.005237 0.000462 0.003627 -0.030534 0.364386 -0.038150 18 H -0.000025 0.001880 -0.038838 0.363957 -0.032254 0.004944 19 H 0.001162 -0.002808 -0.033346 0.354854 -0.030618 -0.005895 20 C 0.007643 -0.038712 0.364662 -0.078204 0.004702 -0.000101 21 H -0.000107 -0.000994 -0.033554 -0.001095 0.000148 -0.000043 22 H -0.000236 -0.000661 -0.030284 -0.001273 -0.000180 0.000048 23 H -0.000011 -0.004231 -0.027601 0.004700 -0.000162 0.000017 24 H -0.054412 0.350457 -0.037204 0.008032 -0.000244 0.003891 25 H 0.364848 -0.030702 0.001982 -0.000029 0.006264 -0.034455 26 H 0.354126 -0.033505 -0.005028 0.001631 -0.009245 -0.026932 7 8 9 10 11 12 1 C -0.029933 -0.010664 0.000098 0.003690 0.004462 -0.000054 2 C 0.003838 0.000690 -0.000004 -0.000136 -0.000156 -0.000010 3 C 0.000611 -0.000035 0.000000 -0.000002 -0.000000 0.000001 4 C 0.003761 0.000089 0.000003 -0.000012 0.000041 0.000010 5 C -0.037014 -0.004257 -0.000100 0.000378 -0.003686 0.000008 6 C 0.386343 -0.047952 0.006093 -0.014551 -0.064906 -0.002750 7 C 4.587005 0.683412 -0.019306 -0.026991 0.375459 -0.030593 8 C 0.683412 5.129938 0.352096 0.357331 -0.058391 -0.000310 9 H -0.019306 0.352096 0.584424 -0.045286 -0.013591 0.000302 10 H -0.026991 0.357331 -0.045286 0.578843 0.006925 -0.000203 11 C 0.375459 -0.058391 -0.013591 0.006925 5.188574 0.361068 12 H -0.030593 -0.000310 0.000302 -0.000203 0.361068 0.578513 13 H -0.026949 -0.004972 0.007130 -0.000008 0.363980 -0.027776 14 H -0.032128 0.000663 0.000139 -0.000197 0.360910 -0.037141 15 H -0.048172 0.004840 -0.000174 0.000027 -0.007125 0.005699 16 H -0.003733 0.002935 -0.000039 -0.000088 -0.000088 0.000023 17 H -0.004361 -0.000124 -0.000010 0.000020 0.002097 0.000034 18 H -0.000054 0.000000 -0.000000 0.000001 -0.000003 -0.000000 19 H -0.000220 -0.000003 -0.000000 -0.000001 0.000022 -0.000002 20 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000109 -0.000001 -0.000000 0.000009 0.000002 0.000000 25 H -0.001261 0.001653 -0.000053 0.000221 0.000016 -0.000020 26 H -0.007885 0.001714 -0.000032 0.005608 -0.000001 0.000010 13 14 15 16 17 18 1 C -0.000130 0.000063 -0.051743 -0.007347 0.005237 -0.000025 2 C 0.000001 0.000012 0.000300 0.001139 0.000462 0.001880 3 C 0.000000 -0.000006 -0.001263 -0.003241 0.003627 -0.038838 4 C 0.000004 -0.000283 -0.000266 -0.035430 -0.030534 0.363957 5 C -0.000005 0.001114 -0.057230 0.369383 0.364386 -0.032254 6 C 0.004221 -0.001744 0.372300 -0.039229 -0.038150 0.004944 7 C -0.026949 -0.032128 -0.048172 -0.003733 -0.004361 -0.000054 8 C -0.004972 0.000663 0.004840 0.002935 -0.000124 0.000000 9 H 0.007130 0.000139 -0.000174 -0.000039 -0.000010 -0.000000 10 H -0.000008 -0.000197 0.000027 -0.000088 0.000020 0.000001 11 C 0.363980 0.360910 -0.007125 -0.000088 0.002097 -0.000003 12 H -0.027776 -0.037141 0.005699 0.000023 0.000034 -0.000000 13 H 0.561222 -0.028303 0.000091 -0.000002 -0.000165 -0.000000 14 H -0.028303 0.579326 -0.000545 -0.000084 0.004657 0.000007 15 H 0.000091 -0.000545 0.650461 0.006890 -0.003607 0.000149 16 H -0.000002 -0.000084 0.006890 0.599654 -0.036171 -0.005556 17 H -0.000165 0.004657 -0.003607 -0.036171 0.608300 -0.001476 18 H -0.000000 0.000007 0.000149 -0.005556 -0.001476 0.610081 19 H -0.000000 0.000012 0.003309 0.005359 -0.004961 -0.041345 20 C -0.000000 -0.000000 -0.000162 -0.000041 -0.000141 -0.003641 21 H -0.000000 -0.000000 -0.000016 0.000003 0.000007 -0.000822 22 H -0.000000 0.000000 0.000005 0.000003 -0.000008 0.005116 23 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000026 24 H -0.000000 0.000000 0.000048 -0.000057 0.000013 -0.000173 25 H -0.000003 0.000003 -0.006172 0.000073 -0.000153 -0.000004 26 H 0.000003 -0.000008 0.006515 0.004561 -0.000128 0.000115 19 20 21 22 23 24 1 C 0.001162 0.007643 -0.000107 -0.000236 -0.000011 -0.054412 2 C -0.002808 -0.038712 -0.000994 -0.000661 -0.004231 0.350457 3 C -0.033346 0.364662 -0.033554 -0.030284 -0.027601 -0.037204 4 C 0.354854 -0.078204 -0.001095 -0.001273 0.004700 0.008032 5 C -0.030618 0.004702 0.000148 -0.000180 -0.000162 -0.000244 6 C -0.005895 -0.000101 -0.000043 0.000048 0.000017 0.003891 7 C -0.000220 -0.000002 -0.000000 0.000000 -0.000000 -0.000109 8 C -0.000003 -0.000000 -0.000000 -0.000000 0.000000 -0.000001 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000009 11 C 0.000022 0.000000 0.000000 -0.000000 0.000000 0.000002 12 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000012 -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.003309 -0.000162 -0.000016 0.000005 0.000000 0.000048 16 H 0.005359 -0.000041 0.000003 0.000003 -0.000000 -0.000057 17 H -0.004961 -0.000141 0.000007 -0.000008 0.000002 0.000013 18 H -0.041345 -0.003641 -0.000822 0.005116 0.000026 -0.000173 19 H 0.611799 -0.000442 0.003722 -0.000582 -0.000150 -0.000229 20 C -0.000442 5.186796 0.364405 0.359920 0.361877 -0.015336 21 H 0.003722 0.364405 0.586635 -0.038954 -0.028418 0.000137 22 H -0.000582 0.359920 -0.038954 0.585492 -0.027744 0.000242 23 H -0.000150 0.361877 -0.028418 -0.027744 0.562788 0.008026 24 H -0.000229 -0.015336 0.000137 0.000242 0.008026 0.628280 25 H 0.000086 -0.000139 0.000014 -0.000003 -0.000009 -0.003620 26 H -0.000065 -0.000209 -0.000007 0.000029 -0.000001 0.001892 25 26 1 C 0.364848 0.354126 2 C -0.030702 -0.033505 3 C 0.001982 -0.005028 4 C -0.000029 0.001631 5 C 0.006264 -0.009245 6 C -0.034455 -0.026932 7 C -0.001261 -0.007885 8 C 0.001653 0.001714 9 H -0.000053 -0.000032 10 H 0.000221 0.005608 11 C 0.000016 -0.000001 12 H -0.000020 0.000010 13 H -0.000003 0.000003 14 H 0.000003 -0.000008 15 H -0.006172 0.006515 16 H 0.000073 0.004561 17 H -0.000153 -0.000128 18 H -0.000004 0.000115 19 H 0.000086 -0.000065 20 C -0.000139 -0.000209 21 H 0.000014 -0.000007 22 H -0.000003 0.000029 23 H -0.000009 -0.000001 24 H -0.003620 0.001892 25 H 0.600287 -0.041551 26 H -0.041551 0.603467 Mulliken charges: 1 1 C -0.300234 2 C -0.175916 3 C 0.186730 4 C -0.325823 5 C -0.267203 6 C -0.153044 7 C 0.228281 8 C -0.408654 9 H 0.128309 10 H 0.134420 11 C -0.515610 12 H 0.153192 13 H 0.151663 14 H 0.153532 15 H 0.125838 16 H 0.141084 17 H 0.131147 18 H 0.137913 19 H 0.140345 20 C -0.512877 21 H 0.148940 22 H 0.149069 23 H 0.150892 24 H 0.110355 25 H 0.142725 26 H 0.144925 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012584 2 C -0.065561 3 C 0.186730 4 C -0.047565 5 C 0.005028 6 C -0.027206 7 C 0.228281 8 C -0.145925 11 C -0.057223 20 C -0.063976 APT charges: 1 1 C 0.095188 2 C -0.018423 3 C 0.056897 4 C 0.108430 5 C 0.097704 6 C 0.063697 7 C 0.147955 8 C -0.173458 9 H 0.006487 10 H 0.031403 11 C 0.040654 12 H -0.025074 13 H -0.022692 14 H -0.011995 15 H -0.060782 16 H -0.038992 17 H -0.045393 18 H -0.059887 19 H -0.056632 20 C 0.090060 21 H -0.037254 22 H -0.041731 23 H -0.023981 24 H -0.030278 25 H -0.047684 26 H -0.044218 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003286 2 C -0.048701 3 C 0.056897 4 C -0.008090 5 C 0.013319 6 C 0.002915 7 C 0.147955 8 C -0.135569 11 C -0.019107 20 C -0.012906 Electronic spatial extent (au): = 1898.2310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2664 Y= -0.5462 Z= -0.1654 Tot= 0.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3667 YY= -61.7162 ZZ= -64.0309 XY= -0.4104 XZ= -0.4274 YZ= 0.4874 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3379 YY= 0.9884 ZZ= -1.3263 XY= -0.4104 XZ= -0.4274 YZ= 0.4874 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5192 YYY= 1.0351 ZZZ= -1.1780 XYY= -2.3757 XXY= -3.2001 XXZ= 0.0450 XZZ= -1.1200 YZZ= -1.0356 YYZ= 0.3156 XYZ= 3.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1924.9044 YYYY= -471.0043 ZZZZ= -181.9068 XXXY= -5.7857 XXXZ= 5.1265 YYYX= -6.2450 YYYZ= -0.0800 ZZZX= -8.9370 ZZZY= 1.1603 XXYY= -406.6941 XXZZ= -365.7261 YYZZ= -108.2388 XXYZ= 2.5097 YYXZ= 6.9525 ZZXY= 3.8830 N-N= 5.265654277173D+02 E-N=-1.955999816240D+03 KE= 3.867424598036D+02 Exact polarizability: 125.573 10.405 105.422 3.287 4.388 75.539 Approx polarizability: 150.657 24.078 166.035 6.137 10.378 117.562 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 --- -8.3560 -0.0009 0.0005 0.0006 4.0151 4.9444 Low frequencies --- 35.0671 81.0851 161.8514 Diagonal vibrational polarizability: 1.7849175 1.9534609 4.3829391 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 -- 35.0585 81.0841 161.8506 Red. masses -- 2.6504 2.9706 1.9628 Frc consts -- 0.0019 0.0115 0.0303 IR Inten -- 0.0371 0.0651 0.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.00 -0.03 -0.16 0.02 -0.07 0.05 2 6 0.00 -0.02 -0.10 -0.00 -0.01 -0.04 0.03 -0.02 -0.04 3 6 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.02 0.02 0.01 4 6 0.00 0.03 0.10 -0.00 -0.02 -0.13 -0.08 0.01 0.09 5 6 0.00 0.06 0.07 -0.01 -0.04 -0.12 -0.01 -0.11 -0.04 6 6 0.00 -0.02 -0.01 0.02 -0.03 -0.09 0.00 -0.08 -0.00 7 6 -0.00 -0.01 0.01 0.01 0.01 0.03 0.00 -0.00 -0.01 8 6 -0.03 -0.13 0.21 -0.07 0.02 0.09 -0.07 0.05 -0.01 9 1 -0.04 -0.14 0.24 -0.08 0.03 0.19 -0.07 0.15 -0.04 10 1 -0.06 -0.22 0.35 -0.11 0.02 0.03 -0.13 -0.00 0.02 11 6 0.02 0.10 -0.18 0.09 0.01 0.13 0.12 0.09 -0.02 12 1 0.10 0.34 -0.19 0.19 -0.01 0.12 -0.10 -0.08 -0.00 13 1 0.00 0.01 -0.08 0.06 0.04 0.23 0.15 0.34 -0.24 14 1 -0.05 0.03 -0.42 0.08 0.01 0.11 0.39 0.06 0.17 15 1 0.00 -0.10 0.02 0.11 -0.04 -0.10 0.01 -0.04 -0.02 16 1 0.01 0.14 0.04 -0.02 -0.06 -0.12 0.12 -0.21 -0.01 17 1 0.01 0.06 0.14 -0.01 -0.04 -0.14 -0.07 -0.16 -0.17 18 1 0.01 0.10 0.15 0.02 -0.11 -0.18 -0.05 0.13 0.19 19 1 -0.01 -0.05 0.16 -0.00 0.06 -0.20 -0.22 -0.08 0.17 20 6 0.00 -0.01 0.02 -0.04 0.07 0.25 -0.02 0.10 -0.03 21 1 -0.00 -0.07 0.09 -0.20 0.08 0.30 -0.04 0.01 0.07 22 1 0.01 0.08 0.05 0.10 0.10 0.32 -0.09 0.27 -0.00 23 1 0.00 -0.03 -0.06 -0.04 0.09 0.32 0.06 0.09 -0.19 24 1 0.00 -0.04 -0.17 -0.00 0.02 0.06 0.07 -0.01 -0.12 25 1 -0.00 -0.08 -0.19 -0.04 -0.09 -0.23 0.09 -0.03 0.12 26 1 0.01 0.08 -0.18 0.05 0.05 -0.21 -0.02 -0.15 0.10 4 5 6 A A A Frequencies -- 180.6072 187.1070 199.2781 Red. masses -- 1.1369 1.1699 2.2913 Frc consts -- 0.0218 0.0241 0.0536 IR Inten -- 0.1322 0.6052 0.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.01 0.03 0.04 0.03 -0.06 0.01 2 6 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.03 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.02 -0.06 4 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.01 -0.05 -0.13 5 6 0.01 -0.04 -0.03 0.01 0.01 -0.03 -0.09 -0.00 0.15 6 6 0.00 -0.02 -0.01 0.00 0.04 -0.00 0.00 -0.07 0.14 7 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.05 8 6 -0.01 0.04 -0.05 0.02 -0.02 0.02 0.03 0.07 -0.08 9 1 -0.02 0.05 -0.03 0.02 -0.05 0.03 0.05 0.15 -0.22 10 1 -0.02 0.07 -0.11 0.04 -0.01 0.02 0.03 0.05 -0.04 11 6 0.02 0.01 0.02 -0.04 -0.02 0.01 0.02 0.06 -0.07 12 1 0.47 0.34 -0.03 -0.07 -0.05 0.01 0.02 0.20 -0.08 13 1 -0.06 -0.26 0.47 -0.03 -0.04 -0.02 0.02 0.04 -0.07 14 1 -0.31 -0.03 -0.41 -0.05 -0.01 0.04 0.03 0.02 -0.19 15 1 0.01 0.01 -0.02 -0.00 0.08 -0.02 0.01 -0.15 0.16 16 1 0.06 -0.07 -0.01 0.03 -0.03 -0.02 -0.30 0.09 0.13 17 1 -0.02 -0.05 -0.08 0.02 0.01 -0.07 -0.06 0.01 0.33 18 1 -0.00 0.05 0.08 0.02 0.00 -0.02 -0.13 -0.21 -0.30 19 1 -0.08 -0.03 0.07 0.01 0.01 -0.02 0.20 0.08 -0.25 20 6 -0.00 0.02 -0.01 0.01 -0.03 0.03 -0.02 0.07 0.03 21 1 -0.00 -0.02 0.02 -0.02 -0.43 0.44 -0.13 -0.02 0.17 22 1 -0.03 0.08 -0.01 0.01 0.48 0.22 0.01 0.27 0.11 23 1 0.02 0.01 -0.08 0.02 -0.17 -0.46 0.05 0.07 -0.09 24 1 0.02 -0.01 -0.03 -0.02 -0.01 -0.06 0.05 0.00 0.06 25 1 0.02 0.02 0.07 0.02 0.08 0.10 0.06 -0.14 -0.04 26 1 -0.01 -0.07 0.06 -0.06 -0.03 0.09 0.01 0.02 -0.03 7 8 9 A A A Frequencies -- 271.2625 308.8640 322.3358 Red. masses -- 2.1234 3.8505 2.3258 Frc consts -- 0.0921 0.2164 0.1424 IR Inten -- 1.0771 0.2780 0.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 -0.06 -0.00 -0.02 0.02 -0.00 0.11 2 6 -0.01 0.04 0.23 -0.12 -0.00 0.01 -0.00 0.07 -0.03 3 6 -0.01 0.02 0.11 -0.17 0.03 0.02 -0.01 0.07 -0.05 4 6 0.01 0.00 -0.01 -0.11 0.06 0.00 0.00 0.08 -0.03 5 6 -0.01 0.03 0.01 -0.06 0.03 -0.04 -0.04 0.09 0.06 6 6 -0.02 -0.04 -0.05 0.06 0.03 0.03 -0.02 -0.03 -0.04 7 6 -0.01 -0.02 -0.05 0.13 -0.00 0.05 -0.01 -0.08 -0.09 8 6 -0.06 -0.02 -0.00 0.30 -0.06 -0.02 -0.11 -0.06 -0.03 9 1 -0.07 -0.01 0.05 0.31 -0.17 -0.15 -0.13 0.01 0.06 10 1 -0.08 -0.03 -0.01 0.43 0.00 0.05 -0.20 -0.10 -0.06 11 6 0.07 0.00 0.01 0.18 0.02 0.00 0.16 -0.03 -0.00 12 1 0.13 -0.04 0.01 0.20 0.05 0.00 0.29 -0.09 -0.01 13 1 0.05 0.07 0.07 0.17 0.08 0.02 0.12 0.12 0.12 14 1 0.11 -0.01 0.03 0.23 -0.01 -0.03 0.24 -0.06 0.00 15 1 -0.03 -0.09 -0.03 0.14 0.03 0.02 -0.13 -0.02 -0.03 16 1 -0.04 0.10 -0.02 -0.04 -0.03 -0.02 -0.11 0.25 -0.01 17 1 -0.00 0.03 0.09 -0.13 -0.01 -0.07 -0.05 0.09 0.24 18 1 0.01 -0.09 -0.07 -0.04 0.06 0.04 -0.05 0.05 -0.09 19 1 0.04 0.08 -0.08 -0.15 0.05 0.02 0.08 0.10 -0.05 20 6 0.01 -0.01 -0.10 -0.18 -0.08 -0.01 0.00 -0.10 0.05 21 1 0.19 -0.21 0.03 -0.09 -0.12 -0.00 0.05 -0.13 0.06 22 1 -0.19 0.23 -0.11 -0.18 -0.11 -0.02 0.15 -0.20 0.08 23 1 0.06 -0.09 -0.45 -0.26 -0.13 -0.04 -0.18 -0.16 0.12 24 1 -0.01 0.07 0.34 -0.07 0.03 -0.02 0.04 0.09 -0.03 25 1 -0.16 -0.14 -0.28 -0.13 -0.01 -0.06 0.12 0.16 0.29 26 1 0.24 0.15 -0.24 -0.05 0.06 -0.05 -0.06 -0.23 0.25 10 11 12 A A A Frequencies -- 340.1640 436.7681 457.1468 Red. masses -- 2.3806 2.0805 2.4921 Frc consts -- 0.1623 0.2338 0.3069 IR Inten -- 0.8196 1.7917 0.0958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 -0.03 -0.04 0.01 -0.08 0.15 -0.01 2 6 -0.03 -0.12 0.03 -0.03 -0.02 -0.12 -0.05 0.03 -0.06 3 6 -0.03 -0.14 -0.03 -0.06 0.05 0.23 0.07 -0.02 0.03 4 6 0.04 -0.10 0.02 0.07 0.04 -0.03 0.03 -0.06 0.01 5 6 0.03 0.12 0.01 0.07 -0.01 0.03 0.00 -0.08 0.04 6 6 0.01 0.06 -0.08 0.03 -0.01 0.01 -0.12 0.08 0.10 7 6 0.02 0.02 -0.09 0.03 0.01 -0.02 -0.10 -0.06 -0.03 8 6 0.01 -0.04 0.02 -0.02 0.01 0.02 0.01 -0.11 -0.06 9 1 0.00 -0.09 0.11 -0.03 0.07 0.07 0.02 -0.22 -0.15 10 1 0.01 -0.04 0.01 -0.09 -0.02 0.00 0.12 -0.07 -0.01 11 6 0.06 -0.02 0.02 -0.01 -0.03 -0.01 0.10 0.03 0.03 12 1 0.13 -0.11 0.01 -0.03 -0.05 -0.01 0.28 0.00 0.01 13 1 0.04 0.01 0.08 -0.00 -0.09 -0.03 0.05 0.26 0.19 14 1 0.05 0.01 0.08 -0.06 -0.01 0.01 0.27 -0.05 -0.01 15 1 -0.04 0.06 -0.07 0.02 -0.04 0.02 -0.21 0.10 0.10 16 1 -0.06 0.31 -0.06 0.10 -0.05 0.04 0.06 -0.29 0.12 17 1 0.12 0.17 0.22 0.03 -0.03 -0.03 0.07 -0.04 -0.22 18 1 0.11 -0.09 0.07 0.11 -0.37 -0.27 -0.04 -0.14 -0.08 19 1 0.13 -0.17 0.07 0.20 0.39 -0.32 0.07 0.04 -0.07 20 6 -0.07 0.16 -0.03 -0.05 0.03 -0.02 0.09 0.04 0.00 21 1 -0.29 0.25 -0.03 0.14 0.03 -0.10 0.05 0.07 -0.02 22 1 -0.16 0.29 -0.02 -0.28 0.01 -0.14 0.04 0.06 -0.01 23 1 0.20 0.29 -0.02 0.02 0.02 -0.13 0.16 0.08 0.01 24 1 -0.07 -0.14 0.06 0.01 -0.06 -0.36 -0.16 -0.07 -0.15 25 1 -0.11 0.16 0.16 0.05 0.03 0.11 -0.07 0.01 -0.13 26 1 -0.11 -0.12 0.14 -0.14 -0.12 0.08 -0.12 0.32 -0.09 13 14 15 A A A Frequencies -- 499.4361 507.4321 559.1251 Red. masses -- 2.4567 3.1214 2.6095 Frc consts -- 0.3610 0.4735 0.4806 IR Inten -- 1.0324 3.2269 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.00 0.07 0.12 -0.01 -0.06 -0.08 -0.01 2 6 0.07 -0.02 -0.04 0.08 -0.08 -0.03 -0.07 0.04 0.02 3 6 0.04 0.02 0.10 0.02 -0.04 0.14 -0.01 0.01 -0.04 4 6 -0.07 -0.05 -0.00 -0.10 -0.09 0.01 0.13 0.07 0.00 5 6 -0.10 0.01 -0.02 -0.13 0.10 -0.12 0.11 0.04 -0.02 6 6 -0.07 -0.05 -0.11 0.02 0.10 -0.02 -0.03 -0.06 -0.08 7 6 -0.10 0.10 -0.05 0.01 -0.15 0.19 -0.12 -0.12 0.20 8 6 0.10 -0.05 -0.00 -0.04 0.03 -0.04 0.01 -0.04 -0.05 9 1 0.12 -0.37 -0.13 -0.05 0.17 -0.00 0.01 -0.24 -0.07 10 1 0.40 0.06 0.14 -0.13 0.10 -0.28 0.20 0.21 -0.32 11 6 -0.05 0.14 0.07 0.03 -0.04 -0.04 -0.04 0.06 0.04 12 1 0.04 0.03 0.07 -0.14 0.22 -0.03 -0.17 0.36 0.04 13 1 -0.08 0.20 0.16 0.06 0.04 -0.21 -0.02 0.27 -0.11 14 1 -0.04 0.15 0.13 0.20 -0.17 -0.23 0.24 -0.12 -0.20 15 1 -0.04 -0.07 -0.10 0.12 0.21 -0.08 0.08 -0.10 -0.08 16 1 -0.19 0.21 -0.09 -0.25 0.21 -0.15 0.21 0.12 -0.06 17 1 -0.05 0.04 0.20 -0.01 0.17 0.05 0.10 0.03 0.00 18 1 -0.06 -0.11 -0.04 0.03 -0.12 0.07 0.14 0.06 -0.00 19 1 -0.10 0.04 -0.07 -0.20 -0.05 -0.02 0.19 0.04 0.02 20 6 0.08 -0.01 0.01 0.05 -0.02 0.01 -0.02 0.02 -0.01 21 1 0.20 -0.03 -0.02 0.17 -0.03 -0.03 -0.08 0.04 -0.00 22 1 0.02 -0.05 -0.03 -0.07 -0.04 -0.05 -0.02 0.05 0.00 23 1 0.05 -0.04 -0.03 0.06 -0.03 -0.05 0.03 0.05 -0.00 24 1 0.08 -0.04 -0.12 0.02 -0.15 -0.15 -0.04 0.08 0.09 25 1 0.12 0.06 0.14 0.02 0.18 0.02 -0.03 0.00 0.08 26 1 0.08 -0.28 0.11 -0.02 0.10 0.03 0.00 -0.23 0.05 16 17 18 A A A Frequencies -- 645.5934 720.2551 771.3324 Red. masses -- 3.3558 1.1794 2.7071 Frc consts -- 0.8241 0.3605 0.9489 IR Inten -- 0.3579 0.0931 0.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.06 -0.03 0.01 0.03 -0.00 -0.06 -0.12 0.05 2 6 -0.18 0.10 -0.02 0.01 0.01 -0.00 0.04 -0.17 0.06 3 6 0.08 0.02 0.03 -0.00 0.01 -0.01 -0.01 -0.07 -0.02 4 6 -0.03 -0.01 -0.01 -0.03 -0.03 0.01 -0.04 0.22 -0.01 5 6 -0.06 -0.04 -0.01 -0.01 -0.05 0.06 -0.08 0.12 -0.04 6 6 -0.02 -0.06 -0.05 -0.01 0.01 -0.03 0.01 0.03 0.05 7 6 0.11 0.01 0.04 0.03 0.03 -0.04 -0.00 0.01 -0.03 8 6 0.06 0.07 0.05 0.01 0.02 0.02 -0.01 -0.01 -0.01 9 1 0.06 0.19 0.11 -0.07 -0.32 0.63 -0.03 -0.12 0.18 10 1 -0.05 0.03 -0.00 0.08 0.33 -0.52 0.00 0.06 -0.15 11 6 0.05 -0.08 -0.04 0.01 -0.01 -0.01 -0.00 0.00 -0.00 12 1 -0.05 -0.04 -0.03 -0.07 0.09 -0.00 0.02 0.00 -0.01 13 1 0.08 -0.21 -0.13 0.04 0.00 -0.12 -0.01 0.04 0.01 14 1 -0.04 -0.04 -0.03 0.05 -0.05 -0.08 0.02 -0.00 -0.00 15 1 0.10 -0.10 -0.06 -0.09 -0.02 0.00 -0.04 0.03 0.06 16 1 -0.18 0.15 -0.08 0.01 -0.07 0.07 0.15 -0.16 0.06 17 1 -0.05 -0.03 0.24 -0.01 -0.05 0.02 -0.31 -0.02 -0.37 18 1 -0.08 0.12 0.04 -0.10 -0.07 -0.05 -0.02 0.05 -0.10 19 1 -0.16 -0.05 0.03 0.02 0.01 -0.03 0.08 0.29 -0.08 20 6 0.24 0.04 0.02 -0.02 -0.00 -0.00 0.13 -0.00 -0.00 21 1 0.27 0.05 -0.01 -0.02 -0.01 0.01 -0.01 0.02 0.03 22 1 0.17 0.05 -0.02 0.01 -0.01 0.01 0.21 0.04 0.05 23 1 0.30 0.06 -0.02 -0.04 -0.01 0.01 0.21 0.05 0.07 24 1 -0.28 0.06 0.10 0.01 0.01 -0.02 0.10 -0.21 -0.22 25 1 -0.16 0.08 0.13 0.01 0.03 -0.00 -0.27 -0.22 -0.12 26 1 -0.25 -0.22 0.08 0.03 0.00 0.00 -0.01 0.10 -0.08 19 20 21 A A A Frequencies -- 816.7502 826.8541 904.6396 Red. masses -- 1.6483 1.2406 2.7802 Frc consts -- 0.6478 0.4997 1.3405 IR Inten -- 3.4403 4.9434 0.6033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 0.01 0.01 -0.09 0.00 0.11 -0.03 2 6 0.01 -0.03 -0.08 0.03 -0.05 -0.05 -0.05 -0.03 0.02 3 6 -0.01 0.03 0.06 -0.00 -0.02 0.01 -0.01 -0.04 -0.01 4 6 0.04 0.02 -0.10 -0.02 0.02 0.01 -0.05 0.07 0.01 5 6 0.03 0.01 -0.06 -0.03 0.04 0.05 0.01 -0.10 0.06 6 6 0.05 0.02 0.13 -0.01 0.03 -0.01 0.21 -0.01 -0.04 7 6 -0.02 0.00 -0.05 0.00 -0.00 0.01 0.07 -0.09 -0.04 8 6 -0.02 -0.04 -0.03 0.01 0.00 0.00 -0.01 -0.12 -0.09 9 1 -0.05 -0.16 0.21 0.01 0.03 -0.03 -0.04 0.09 0.09 10 1 -0.04 0.03 -0.18 -0.01 -0.02 0.03 -0.32 -0.29 -0.15 11 6 -0.02 0.03 0.01 0.00 -0.01 -0.00 -0.10 0.16 0.08 12 1 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.14 0.17 0.09 13 1 -0.04 0.12 0.06 0.00 -0.01 -0.00 -0.10 0.17 0.09 14 1 0.03 0.01 0.01 0.01 -0.01 -0.00 -0.15 0.19 0.09 15 1 0.01 0.07 0.11 -0.01 -0.13 0.05 0.28 0.00 -0.06 16 1 -0.27 0.07 -0.06 0.16 -0.22 0.14 -0.01 0.04 0.01 17 1 0.08 0.04 0.16 -0.07 0.01 -0.30 -0.18 -0.20 0.25 18 1 0.20 0.33 0.21 -0.10 0.00 -0.06 -0.17 0.03 -0.09 19 1 -0.29 -0.24 0.13 0.13 -0.00 0.02 -0.05 0.13 -0.05 20 6 0.00 0.01 0.03 0.00 -0.00 0.02 0.03 -0.02 -0.00 21 1 0.19 0.01 -0.05 0.13 0.01 -0.04 -0.06 0.03 -0.01 22 1 -0.18 -0.03 -0.07 -0.12 -0.02 -0.05 0.01 0.04 0.01 23 1 0.02 -0.02 -0.10 0.03 -0.02 -0.08 0.14 0.04 0.02 24 1 0.05 0.11 0.37 -0.04 0.10 0.68 -0.15 -0.09 0.02 25 1 0.04 -0.19 -0.05 0.13 0.25 0.17 -0.10 0.27 0.07 26 1 -0.18 0.13 -0.04 -0.17 -0.25 0.11 -0.11 0.04 0.04 22 23 24 A A A Frequencies -- 920.9963 936.5403 941.0674 Red. masses -- 1.3510 1.9308 1.6638 Frc consts -- 0.6752 0.9978 0.8681 IR Inten -- 35.9731 0.3784 3.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.08 0.11 -0.03 -0.02 0.05 0.08 2 6 -0.01 0.01 0.00 -0.05 0.00 0.02 0.05 -0.08 -0.08 3 6 0.00 -0.01 0.00 0.04 -0.08 0.04 0.00 -0.01 -0.00 4 6 0.01 0.00 -0.00 0.10 0.12 -0.06 -0.01 0.09 0.04 5 6 -0.01 0.01 -0.01 -0.08 -0.03 -0.01 0.02 -0.10 0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.08 0.01 -0.02 -0.02 -0.08 7 6 -0.01 -0.02 0.04 -0.02 0.02 -0.00 -0.03 0.02 0.03 8 6 0.02 0.09 -0.14 -0.02 0.03 0.04 -0.01 0.05 0.01 9 1 -0.07 -0.35 0.57 -0.00 -0.10 -0.08 0.00 -0.10 -0.10 10 1 -0.07 -0.35 0.61 0.17 0.17 -0.02 0.15 0.07 0.17 11 6 0.00 -0.01 0.01 0.03 -0.02 -0.02 0.03 -0.04 -0.01 12 1 -0.02 0.04 0.01 -0.01 -0.04 -0.01 -0.01 -0.01 -0.01 13 1 0.01 -0.01 -0.02 0.05 -0.11 -0.05 0.05 -0.09 -0.06 14 1 0.01 -0.03 -0.03 -0.04 0.01 0.01 0.01 -0.04 -0.04 15 1 -0.00 -0.02 0.01 -0.06 -0.16 0.04 -0.04 0.28 -0.19 16 1 -0.01 -0.02 0.00 -0.20 -0.09 0.02 0.08 0.26 -0.14 17 1 -0.01 0.01 -0.03 -0.22 -0.12 0.03 -0.09 -0.16 0.34 18 1 0.03 0.00 0.01 0.19 0.29 0.11 -0.15 -0.00 -0.11 19 1 0.01 -0.01 0.01 -0.09 -0.05 0.08 0.07 0.19 -0.05 20 6 -0.00 -0.01 0.00 -0.04 -0.08 0.02 -0.01 -0.01 0.01 21 1 -0.02 0.01 -0.00 -0.25 0.12 -0.09 -0.00 0.01 -0.02 22 1 -0.02 0.01 -0.00 -0.30 0.13 -0.03 -0.05 -0.00 -0.01 23 1 0.03 0.01 0.00 0.38 0.12 -0.00 0.04 0.01 -0.02 24 1 -0.02 -0.01 -0.03 -0.21 -0.15 -0.15 0.01 0.04 0.46 25 1 0.04 0.01 0.02 0.20 0.15 0.07 -0.12 -0.15 -0.14 26 1 0.01 -0.02 0.01 0.12 -0.08 0.06 -0.05 0.36 -0.07 25 26 27 A A A Frequencies -- 975.2778 1009.7366 1025.0631 Red. masses -- 1.9743 2.1420 1.4333 Frc consts -- 1.1064 1.2867 0.8873 IR Inten -- 0.5417 2.0027 2.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.08 0.08 -0.03 -0.00 0.00 -0.04 -0.03 2 6 0.07 -0.08 0.08 -0.12 0.07 -0.02 0.02 0.02 0.01 3 6 -0.02 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.00 0.00 4 6 -0.04 0.04 -0.09 -0.09 -0.04 0.07 0.01 0.03 0.02 5 6 0.09 -0.07 0.09 0.02 0.04 -0.04 -0.01 -0.05 -0.00 6 6 0.07 0.07 -0.02 0.16 0.03 0.07 -0.04 0.06 -0.01 7 6 -0.07 0.03 0.02 -0.06 0.03 -0.00 -0.01 0.02 0.01 8 6 -0.05 0.04 0.01 -0.09 0.03 0.01 0.09 0.01 0.02 9 1 -0.03 -0.19 -0.17 -0.08 -0.39 -0.13 0.07 0.35 0.20 10 1 0.20 0.10 0.20 0.28 0.22 0.08 -0.21 -0.12 -0.07 11 6 0.01 -0.08 -0.04 -0.01 -0.05 -0.06 -0.09 -0.05 -0.04 12 1 0.12 -0.06 -0.05 0.19 -0.17 -0.07 0.29 -0.09 -0.07 13 1 -0.02 0.08 0.03 -0.06 0.11 0.11 -0.18 0.43 0.23 14 1 0.17 -0.15 -0.07 0.10 -0.06 0.03 0.31 -0.19 -0.03 15 1 0.14 -0.12 0.04 0.35 0.05 0.03 0.05 0.11 -0.04 16 1 -0.09 -0.06 0.09 0.08 0.06 -0.05 -0.07 0.06 -0.04 17 1 0.15 -0.03 0.15 0.00 0.02 0.00 0.06 -0.00 0.11 18 1 -0.11 0.26 0.01 -0.09 -0.25 -0.07 -0.09 0.01 -0.05 19 1 -0.27 -0.06 0.01 0.00 0.15 -0.09 -0.04 0.11 -0.04 20 6 0.00 0.03 0.00 0.05 -0.04 -0.02 -0.02 -0.06 -0.00 21 1 0.13 -0.05 0.03 -0.17 0.04 -0.01 -0.24 0.06 -0.04 22 1 0.07 -0.06 0.00 0.07 0.09 0.04 -0.10 0.10 0.01 23 1 -0.16 -0.05 -0.01 0.23 0.07 0.06 0.22 0.07 0.04 24 1 0.12 -0.14 -0.28 -0.17 0.08 0.15 0.08 0.05 0.01 25 1 -0.25 0.34 0.11 0.24 -0.10 0.01 0.07 -0.02 0.02 26 1 -0.13 -0.19 0.06 0.08 -0.03 -0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1043.4471 1062.3157 1075.8676 Red. masses -- 1.6996 1.3986 1.9408 Frc consts -- 1.0903 0.9299 1.3236 IR Inten -- 1.4431 1.1112 2.8636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 0.03 0.00 0.05 -0.07 -0.10 -0.03 2 6 0.03 -0.01 0.01 -0.05 0.01 0.01 0.07 0.08 0.02 3 6 0.01 0.02 0.00 -0.01 -0.02 -0.07 0.06 0.03 -0.03 4 6 0.13 0.00 0.07 0.01 -0.02 -0.02 0.05 -0.03 0.05 5 6 -0.13 -0.04 -0.05 -0.03 0.01 0.03 -0.09 -0.03 0.02 6 6 0.05 -0.02 0.03 0.04 -0.01 -0.04 0.05 0.12 -0.01 7 6 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 8 6 -0.00 0.01 0.00 0.01 0.02 0.01 -0.05 -0.03 -0.02 9 1 -0.01 -0.07 0.06 0.01 0.04 0.03 -0.04 -0.18 -0.12 10 1 0.03 0.07 -0.06 0.01 0.02 0.01 0.05 0.01 0.02 11 6 -0.02 -0.00 -0.05 -0.04 -0.01 -0.03 0.05 0.02 0.01 12 1 0.17 -0.19 -0.07 0.13 -0.08 -0.04 -0.13 0.02 0.03 13 1 -0.07 0.11 0.14 -0.08 0.17 0.11 0.09 -0.21 -0.11 14 1 0.03 0.03 0.10 0.10 -0.04 0.03 -0.15 0.10 0.02 15 1 0.20 0.00 -0.01 0.08 0.07 -0.08 0.13 0.23 -0.07 16 1 -0.17 -0.03 -0.05 0.16 -0.01 0.03 -0.10 -0.08 0.04 17 1 -0.33 -0.16 0.07 -0.19 -0.08 -0.06 -0.07 -0.02 -0.02 18 1 0.37 -0.18 0.11 -0.08 0.07 -0.02 -0.08 -0.02 -0.03 19 1 0.27 0.01 0.06 0.26 -0.19 0.11 0.17 -0.03 0.03 20 6 -0.03 0.07 -0.05 0.00 0.05 0.11 -0.04 -0.08 0.05 21 1 0.03 -0.11 0.10 0.55 0.04 -0.09 -0.12 0.12 -0.12 22 1 0.28 -0.08 0.05 -0.40 -0.15 -0.15 -0.38 0.09 -0.06 23 1 -0.39 -0.08 0.04 -0.03 -0.07 -0.23 0.30 0.06 -0.05 24 1 0.02 -0.00 0.08 -0.08 -0.07 -0.21 0.39 0.24 -0.15 25 1 -0.08 0.14 0.05 -0.00 -0.10 -0.06 -0.22 0.03 0.02 26 1 -0.16 -0.02 0.03 0.12 0.10 -0.03 -0.17 -0.04 -0.02 31 32 33 A A A Frequencies -- 1084.8191 1109.0527 1134.9848 Red. masses -- 1.5317 2.0172 2.4611 Frc consts -- 1.0620 1.4618 1.8680 IR Inten -- 0.2284 0.6267 6.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 0.00 -0.10 0.12 -0.10 -0.04 2 6 -0.03 0.01 -0.02 0.01 -0.02 0.09 -0.12 -0.04 0.01 3 6 -0.01 0.00 0.01 0.02 -0.04 -0.11 -0.08 -0.03 0.03 4 6 0.03 -0.01 0.01 -0.02 0.06 0.09 0.06 0.04 -0.02 5 6 -0.05 -0.01 0.01 0.04 -0.05 -0.11 -0.03 -0.10 0.08 6 6 0.05 0.02 -0.02 -0.06 -0.00 0.13 -0.05 0.21 -0.05 7 6 0.01 0.06 -0.11 -0.00 0.04 -0.05 -0.02 -0.02 0.04 8 6 -0.01 -0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.02 -0.02 9 1 0.01 0.06 -0.17 -0.00 -0.02 0.01 -0.00 0.05 -0.01 10 1 0.01 -0.07 0.18 -0.04 -0.03 -0.03 -0.06 -0.06 -0.03 11 6 -0.03 -0.08 0.12 0.03 -0.01 0.04 0.05 0.02 -0.01 12 1 -0.19 0.54 0.11 -0.13 0.15 0.05 -0.06 -0.08 0.00 13 1 0.03 0.19 -0.22 0.08 -0.09 -0.14 0.07 -0.19 -0.04 14 1 0.27 -0.37 -0.39 -0.02 -0.05 -0.11 -0.13 0.11 0.06 15 1 -0.03 0.02 -0.01 -0.00 0.13 0.06 -0.09 0.50 -0.15 16 1 -0.08 -0.09 0.05 -0.07 0.24 -0.21 -0.18 -0.08 0.08 17 1 -0.15 -0.06 -0.02 0.14 0.02 0.22 -0.01 -0.08 0.13 18 1 0.13 -0.04 0.05 -0.04 -0.18 -0.08 0.01 0.14 0.02 19 1 0.07 -0.06 0.04 0.02 0.29 -0.11 0.02 -0.05 0.06 20 6 0.01 0.01 -0.02 -0.01 0.03 0.06 0.04 0.05 -0.03 21 1 -0.02 -0.02 0.03 0.29 0.02 -0.05 0.09 -0.07 0.08 22 1 0.09 -0.00 0.02 -0.20 -0.11 -0.08 0.26 -0.04 0.04 23 1 -0.04 -0.00 0.02 -0.07 -0.05 -0.14 -0.15 -0.02 0.04 24 1 -0.02 0.03 0.03 -0.09 -0.14 -0.10 -0.17 -0.07 -0.00 25 1 -0.01 -0.04 -0.02 0.39 0.05 0.11 0.36 -0.18 -0.01 26 1 0.05 0.02 -0.02 -0.28 -0.15 0.07 0.21 -0.21 -0.01 34 35 36 A A A Frequencies -- 1180.2673 1188.6567 1245.2871 Red. masses -- 1.6698 1.4890 1.4027 Frc consts -- 1.3705 1.2396 1.2816 IR Inten -- 2.8867 3.5202 4.6417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.01 -0.03 0.05 0.01 0.03 0.01 2 6 0.02 0.03 0.02 -0.01 0.00 -0.05 0.00 -0.02 -0.03 3 6 0.18 -0.03 0.09 0.14 -0.04 -0.03 -0.04 0.02 0.03 4 6 -0.02 -0.01 -0.05 0.02 0.03 0.06 0.01 0.01 -0.01 5 6 -0.01 0.04 0.01 -0.02 0.00 -0.01 -0.02 -0.03 -0.04 6 6 0.02 -0.01 0.02 0.02 0.05 -0.02 -0.02 -0.01 0.07 7 6 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.10 0.08 -0.01 8 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.05 -0.02 9 1 -0.01 -0.05 -0.02 -0.01 -0.01 -0.01 0.01 0.13 0.12 10 1 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.16 -0.12 -0.11 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.05 -0.02 0.01 12 1 -0.01 0.03 0.01 -0.01 -0.00 0.00 -0.05 -0.01 0.01 13 1 0.01 0.01 -0.02 -0.00 -0.01 0.01 0.09 -0.16 -0.12 14 1 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.03 -0.02 -0.06 15 1 0.13 0.23 -0.09 0.08 -0.23 0.07 0.51 -0.12 0.03 16 1 0.34 0.13 -0.04 -0.36 -0.17 0.07 0.15 0.16 -0.12 17 1 -0.16 -0.05 -0.06 0.22 0.14 -0.07 0.12 0.06 0.01 18 1 -0.38 0.27 -0.11 -0.10 -0.02 -0.06 -0.23 0.14 -0.07 19 1 0.13 -0.16 0.07 -0.27 0.29 -0.14 0.32 -0.16 0.11 20 6 -0.08 0.02 -0.05 -0.07 0.04 0.01 0.01 -0.00 -0.01 21 1 -0.17 -0.06 0.06 0.06 -0.01 0.00 -0.00 -0.01 0.01 22 1 0.04 -0.00 0.01 -0.11 -0.08 -0.05 0.04 0.02 0.01 23 1 -0.29 -0.05 0.06 -0.24 -0.07 -0.07 0.04 0.02 0.03 24 1 -0.28 -0.20 -0.07 -0.28 -0.13 0.13 0.01 -0.00 0.02 25 1 0.30 -0.17 0.02 -0.23 -0.05 -0.06 -0.25 0.12 -0.02 26 1 -0.22 0.04 -0.00 0.43 -0.12 -0.03 0.39 -0.16 0.00 37 38 39 A A A Frequencies -- 1263.9422 1296.7098 1337.5397 Red. masses -- 1.5307 1.3695 1.2814 Frc consts -- 1.4408 1.3567 1.3506 IR Inten -- 6.4195 1.6825 1.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.03 -0.00 -0.03 0.04 -0.02 -0.02 2 6 0.03 0.03 0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 3 6 0.04 -0.02 -0.03 0.03 -0.00 0.01 0.00 0.02 -0.02 4 6 -0.06 -0.02 -0.03 -0.05 -0.01 -0.03 0.02 -0.00 -0.03 5 6 0.05 0.04 0.06 0.05 -0.00 -0.02 -0.07 -0.00 0.07 6 6 0.01 0.03 -0.03 -0.04 0.05 0.08 -0.04 -0.08 0.04 7 6 -0.12 0.07 0.03 0.08 -0.05 -0.01 0.04 -0.00 -0.02 8 6 0.04 -0.04 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 9 1 0.02 0.16 0.09 -0.02 -0.05 -0.04 -0.01 -0.06 -0.00 10 1 -0.18 -0.13 -0.10 0.12 0.08 0.07 0.03 0.03 0.01 11 6 0.05 -0.02 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 12 1 -0.03 -0.04 0.00 -0.00 0.06 0.00 0.02 0.00 0.00 13 1 0.08 -0.16 -0.10 -0.04 0.12 0.06 -0.01 0.03 -0.00 14 1 -0.04 0.00 -0.04 -0.02 0.03 0.05 0.01 -0.01 -0.02 15 1 0.22 -0.05 -0.03 -0.23 0.12 0.09 0.29 0.52 -0.24 16 1 0.14 -0.04 0.09 0.24 0.17 -0.10 0.31 0.07 0.03 17 1 -0.41 -0.23 0.07 -0.38 -0.25 0.20 0.26 0.18 -0.13 18 1 0.47 -0.25 0.15 0.14 -0.08 0.04 0.27 -0.05 0.10 19 1 -0.35 0.09 -0.11 0.05 -0.07 0.02 -0.32 0.11 -0.10 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 21 1 -0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.02 22 1 -0.06 -0.02 -0.02 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 23 1 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.03 24 1 -0.03 -0.01 0.02 -0.03 -0.00 0.04 -0.14 -0.08 0.03 25 1 0.18 -0.13 -0.00 -0.24 0.13 -0.01 -0.27 0.15 -0.00 26 1 0.04 0.01 -0.01 0.50 -0.36 0.01 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1345.6344 1360.7362 1383.9087 Red. masses -- 1.6015 1.3233 1.3739 Frc consts -- 1.7086 1.4437 1.5503 IR Inten -- 0.6568 2.4270 1.4018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.02 -0.02 0.05 -0.00 -0.00 0.02 -0.02 2 6 0.09 -0.02 0.01 -0.06 -0.02 -0.00 -0.01 0.00 -0.01 3 6 -0.06 0.04 -0.01 -0.01 -0.09 0.01 0.01 -0.02 0.01 4 6 -0.02 0.01 -0.01 0.08 -0.03 0.01 -0.03 -0.00 0.02 5 6 0.00 -0.01 0.02 -0.01 0.02 0.01 0.11 0.08 -0.02 6 6 -0.05 0.01 -0.03 -0.04 -0.01 0.01 -0.01 -0.10 0.02 7 6 0.09 -0.03 -0.02 0.03 -0.01 -0.02 -0.02 0.02 0.00 8 6 -0.04 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 9 1 -0.03 -0.11 -0.06 -0.01 -0.03 -0.00 0.01 0.02 0.03 10 1 0.08 0.05 0.04 0.04 0.03 0.02 -0.03 -0.02 -0.02 11 6 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 12 1 0.01 0.06 0.00 0.01 0.03 0.00 0.02 -0.03 -0.00 13 1 -0.03 0.09 0.03 -0.01 0.05 -0.00 0.01 -0.01 -0.03 14 1 -0.00 0.01 0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 15 1 0.50 -0.03 -0.11 0.25 -0.04 -0.02 0.05 0.54 -0.23 16 1 -0.17 -0.13 0.08 0.15 0.06 -0.01 -0.54 -0.36 0.19 17 1 0.14 0.07 -0.04 -0.16 -0.06 -0.02 -0.17 -0.08 0.01 18 1 0.13 -0.04 0.05 -0.26 0.15 -0.09 -0.16 0.04 -0.03 19 1 0.15 -0.07 0.06 -0.40 0.16 -0.12 0.15 -0.01 0.02 20 6 0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 0.00 -0.00 21 1 0.02 0.01 -0.03 0.06 -0.06 0.06 -0.00 -0.02 0.02 22 1 0.02 0.04 0.03 0.06 -0.09 -0.02 -0.00 -0.01 -0.01 23 1 0.12 0.04 0.01 -0.07 -0.01 -0.02 -0.01 -0.00 0.01 24 1 -0.10 -0.15 0.02 0.57 0.37 -0.04 0.10 0.08 -0.00 25 1 0.52 -0.32 -0.02 0.19 -0.04 0.00 -0.12 0.08 -0.02 26 1 0.26 -0.11 -0.01 0.13 -0.03 0.01 0.08 -0.11 0.02 43 44 45 A A A Frequencies -- 1411.9650 1425.5683 1440.6728 Red. masses -- 1.9577 1.6448 1.2307 Frc consts -- 2.2996 1.9695 1.5050 IR Inten -- 0.2236 1.5000 4.3197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.01 -0.11 0.05 -0.02 0.01 -0.00 0.00 2 6 0.07 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 3 6 -0.10 0.12 -0.04 0.02 -0.05 0.01 0.00 -0.01 0.00 4 6 0.15 -0.11 0.05 -0.03 0.04 -0.01 -0.01 0.01 -0.00 5 6 -0.03 0.05 -0.02 -0.07 -0.03 0.01 0.00 -0.00 0.00 6 6 0.08 -0.02 0.02 0.15 -0.05 0.01 0.00 -0.01 -0.00 7 6 -0.05 0.01 0.01 -0.07 0.00 0.01 -0.04 -0.01 -0.01 8 6 0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 -0.00 9 1 0.01 0.08 0.04 0.01 0.15 0.08 0.00 0.18 0.11 10 1 -0.01 -0.01 -0.01 0.03 0.00 0.01 0.14 0.06 0.05 11 6 0.02 -0.01 -0.01 0.01 0.01 -0.00 0.08 -0.10 -0.05 12 1 -0.05 0.03 0.00 -0.06 -0.08 0.01 -0.34 0.44 -0.00 13 1 0.01 0.03 0.02 0.00 -0.07 0.04 -0.05 0.41 0.29 14 1 -0.05 0.02 0.02 0.02 -0.02 -0.06 -0.37 0.23 0.33 15 1 -0.30 0.14 0.02 -0.49 0.27 -0.02 0.06 0.01 -0.02 16 1 0.11 -0.04 0.01 0.13 0.04 -0.02 -0.02 -0.03 0.01 17 1 -0.22 -0.07 0.02 0.36 0.21 -0.08 0.06 0.03 -0.00 18 1 -0.42 0.20 -0.12 0.14 -0.06 0.03 0.03 -0.00 0.01 19 1 -0.37 0.16 -0.14 0.08 -0.03 0.04 0.03 -0.00 0.01 20 6 0.01 -0.03 0.01 -0.03 0.01 -0.00 0.02 0.00 0.00 21 1 0.03 0.07 -0.09 0.08 -0.05 0.02 -0.08 0.01 0.03 22 1 0.02 0.11 0.06 0.08 -0.06 0.02 -0.08 -0.01 -0.05 23 1 0.11 0.02 0.01 0.05 0.04 -0.01 -0.08 -0.04 0.00 24 1 -0.36 -0.30 0.05 0.24 0.15 -0.00 0.02 0.02 -0.00 25 1 0.09 -0.06 -0.01 0.27 -0.07 0.03 -0.00 0.01 0.01 26 1 0.14 -0.13 0.01 0.36 -0.17 -0.03 -0.04 0.03 -0.01 46 47 48 A A A Frequencies -- 1443.4943 1474.5043 1504.2060 Red. masses -- 1.2715 1.2046 1.0822 Frc consts -- 1.5610 1.5431 1.4427 IR Inten -- 0.3286 1.3662 1.0722 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.02 0.03 0.00 2 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.03 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 -0.01 5 6 0.01 0.01 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.03 6 6 -0.01 0.00 0.00 -0.00 0.02 0.01 0.00 0.01 -0.01 7 6 0.00 0.00 -0.00 -0.04 -0.09 -0.06 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.02 0.52 0.31 0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.53 0.25 0.22 -0.00 -0.00 0.00 11 6 0.01 -0.02 -0.01 0.00 0.05 0.03 -0.00 -0.01 0.01 12 1 -0.04 0.08 -0.00 -0.09 -0.29 0.04 0.10 -0.03 -0.00 13 1 -0.01 0.07 0.04 0.01 -0.01 -0.03 0.02 0.09 -0.12 14 1 -0.06 0.04 0.06 -0.06 -0.06 -0.30 -0.11 0.02 -0.03 15 1 0.05 -0.01 -0.00 0.14 -0.03 -0.00 -0.01 -0.04 0.01 16 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 0.18 -0.24 0.08 17 1 -0.03 -0.02 -0.00 -0.04 -0.02 -0.00 0.07 0.05 0.30 18 1 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.11 0.37 0.32 19 1 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.25 0.32 -0.29 20 6 -0.15 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 21 1 0.54 -0.09 -0.16 0.02 0.01 -0.02 0.09 -0.13 0.09 22 1 0.50 0.02 0.28 0.01 0.02 0.02 -0.09 0.04 -0.03 23 1 0.46 0.26 -0.02 0.01 0.00 0.00 0.03 0.08 0.19 24 1 -0.03 -0.00 -0.00 -0.03 -0.02 -0.00 0.03 0.02 0.00 25 1 -0.07 0.03 -0.00 -0.01 0.02 0.03 -0.07 -0.19 -0.20 26 1 -0.07 0.03 0.00 -0.07 0.06 -0.02 -0.12 -0.20 0.15 49 50 51 A A A Frequencies -- 1508.9299 1510.2285 1511.0360 Red. masses -- 1.0622 1.0699 1.0523 Frc consts -- 1.4249 1.4377 1.4156 IR Inten -- 7.3587 2.8243 4.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 0.02 0.04 0.01 0.01 0.02 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 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 4 6 -0.01 -0.02 0.00 0.02 0.04 0.00 -0.01 -0.02 -0.00 5 6 0.01 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.01 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 11 6 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.04 12 1 -0.12 0.04 0.00 -0.11 -0.04 0.01 -0.48 -0.01 0.03 13 1 -0.03 -0.13 0.16 -0.02 -0.03 0.11 -0.10 -0.31 0.55 14 1 0.15 -0.03 0.04 0.04 -0.03 -0.04 0.39 -0.12 -0.02 15 1 0.01 0.01 -0.01 0.01 -0.00 0.00 0.04 -0.01 -0.00 16 1 -0.08 0.13 -0.04 0.02 -0.02 0.01 -0.01 0.02 -0.00 17 1 -0.05 -0.04 -0.15 0.01 0.02 0.02 -0.03 -0.02 -0.01 18 1 0.03 0.13 0.11 -0.04 -0.29 -0.23 0.02 0.13 0.11 19 1 0.06 0.13 -0.12 -0.19 -0.22 0.20 0.08 0.10 -0.10 20 6 0.00 -0.01 -0.04 0.01 -0.02 -0.03 -0.00 0.00 0.01 21 1 0.24 -0.26 0.14 0.20 -0.12 0.02 -0.09 0.07 -0.03 22 1 -0.24 0.22 -0.06 -0.19 0.30 -0.00 0.09 -0.11 0.01 23 1 -0.02 0.14 0.50 -0.11 0.06 0.41 0.04 -0.03 -0.19 24 1 -0.02 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 -0.00 25 1 0.10 0.24 0.26 -0.12 -0.26 -0.29 -0.05 -0.10 -0.12 26 1 0.15 0.26 -0.20 -0.16 -0.30 0.22 -0.07 -0.11 0.09 52 53 54 A A A Frequencies -- 1523.0338 1524.6852 1528.1501 Red. masses -- 1.0609 1.0675 1.0798 Frc consts -- 1.4499 1.4621 1.4857 IR Inten -- 5.7690 4.1061 8.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 2 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 5 6 0.00 -0.00 0.00 0.01 -0.02 0.03 -0.03 0.03 -0.05 6 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 8 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 9 1 -0.00 0.03 0.02 -0.02 0.18 0.10 -0.01 0.11 0.07 10 1 0.03 0.01 0.01 0.18 0.06 0.07 0.12 0.04 0.04 11 6 -0.01 -0.00 -0.00 -0.04 -0.00 -0.01 -0.03 0.01 -0.02 12 1 0.07 0.10 -0.01 0.31 0.36 -0.04 0.10 0.25 -0.02 13 1 0.01 -0.08 -0.04 0.04 -0.28 -0.19 0.00 -0.30 0.01 14 1 0.06 0.02 0.11 0.21 0.07 0.41 0.28 0.01 0.29 15 1 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.03 -0.01 -0.01 16 1 -0.01 0.02 -0.01 -0.16 0.27 -0.08 0.25 -0.43 0.14 17 1 0.01 0.00 -0.02 -0.05 -0.05 -0.31 0.08 0.08 0.49 18 1 0.04 0.09 0.09 0.01 0.05 0.05 -0.03 -0.12 -0.11 19 1 0.07 0.08 -0.07 0.03 0.05 -0.04 -0.07 -0.11 0.10 20 6 0.01 -0.05 0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 21 1 0.13 0.40 -0.46 -0.03 -0.07 0.09 -0.00 -0.03 0.03 22 1 0.09 0.54 0.24 -0.01 -0.11 -0.05 -0.01 -0.03 -0.02 23 1 -0.34 -0.21 -0.02 0.08 0.04 -0.01 0.01 0.01 0.01 24 1 0.09 0.05 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 25 1 0.04 0.02 0.02 -0.06 -0.14 -0.16 0.04 0.11 0.12 26 1 0.03 0.02 -0.02 -0.10 -0.17 0.12 0.04 0.14 -0.09 55 56 57 A A A Frequencies -- 1731.6804 1753.3562 2989.0957 Red. masses -- 4.7373 6.5277 1.0812 Frc consts -- 8.3698 11.8236 5.6918 IR Inten -- 17.8736 0.8856 9.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.04 -0.00 0.00 0.01 0.02 2 6 0.02 0.03 -0.00 -0.29 -0.38 0.06 0.00 -0.00 0.00 3 6 -0.02 -0.04 0.01 0.26 0.43 -0.07 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.02 -0.04 0.01 0.00 0.01 0.00 5 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 6 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.00 -0.01 -0.03 -0.07 7 6 0.20 0.32 0.22 0.02 0.04 0.03 -0.00 -0.00 -0.00 8 6 -0.18 -0.28 -0.19 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 9 1 -0.25 0.37 0.18 -0.03 0.03 0.01 0.01 -0.00 -0.00 10 1 0.51 -0.02 0.06 0.04 -0.01 -0.00 -0.00 0.01 0.00 11 6 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.18 -0.01 -0.00 -0.02 -0.00 -0.01 0.00 -0.06 13 1 -0.04 0.16 0.09 -0.01 0.02 0.02 0.01 0.00 0.01 14 1 0.03 -0.10 -0.16 0.01 -0.01 -0.02 -0.01 -0.03 0.01 15 1 -0.22 -0.00 0.01 -0.03 0.01 -0.01 0.14 0.33 0.89 16 1 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.10 17 1 0.01 0.01 -0.00 -0.06 -0.03 -0.02 0.01 -0.00 0.00 18 1 -0.01 0.02 0.01 0.13 -0.22 -0.03 -0.02 -0.02 0.03 19 1 -0.00 0.02 -0.01 0.03 -0.15 0.11 -0.00 -0.07 -0.09 20 6 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.00 21 1 0.02 0.01 -0.01 -0.18 -0.06 0.10 0.00 0.00 0.00 22 1 0.01 0.01 0.01 -0.14 -0.12 -0.09 0.00 0.00 -0.00 23 1 -0.02 -0.01 0.00 0.18 0.08 -0.01 0.00 -0.00 0.00 24 1 -0.02 0.01 -0.00 0.41 0.01 0.04 -0.00 0.01 -0.00 25 1 -0.01 -0.00 -0.02 0.22 0.03 0.08 0.02 0.02 -0.02 26 1 -0.05 0.00 0.02 0.16 0.04 -0.05 -0.05 -0.09 -0.17 58 59 60 A A A Frequencies -- 2998.0892 3015.6951 3022.8345 Red. masses -- 1.0677 1.0654 1.0412 Frc consts -- 5.6543 5.7087 5.6053 IR Inten -- 34.2104 31.8803 40.6504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 -0.04 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.02 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.02 5 6 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.01 -0.01 0.00 -0.05 0.00 -0.00 0.01 13 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.00 0.01 -0.00 15 1 0.01 0.03 0.09 0.02 0.05 0.14 0.00 0.00 0.00 16 1 -0.00 -0.03 -0.07 -0.00 -0.04 -0.10 0.00 0.02 0.05 17 1 0.03 -0.06 0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 18 1 0.14 0.13 -0.25 -0.00 -0.00 0.01 0.06 0.06 -0.09 19 1 0.03 0.57 0.73 0.00 0.01 0.01 -0.01 -0.09 -0.11 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.02 -0.00 21 1 -0.02 -0.06 -0.06 -0.00 0.00 0.00 -0.15 -0.44 -0.45 22 1 -0.02 -0.02 0.06 0.00 0.00 -0.00 -0.24 -0.18 0.55 23 1 -0.01 0.03 -0.01 0.00 0.00 -0.00 -0.14 0.32 -0.09 24 1 -0.01 0.01 -0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 25 1 0.00 0.00 -0.00 0.11 0.21 -0.28 0.00 0.00 -0.00 26 1 -0.01 -0.02 -0.04 0.21 0.40 0.78 0.00 0.01 0.01 61 62 63 A A A Frequencies -- 3030.8344 3031.7350 3047.5704 Red. masses -- 1.0818 1.0411 1.0694 Frc consts -- 5.8550 5.6383 5.8520 IR Inten -- 32.8696 28.9279 34.0905 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 -0.01 0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.03 0.02 -0.06 0.01 0.00 -0.01 0.02 0.01 -0.04 5 6 0.01 -0.00 0.03 -0.00 0.00 0.01 -0.02 0.01 -0.05 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.00 0.01 -0.04 -0.04 -0.00 -0.00 0.01 12 1 -0.01 0.00 -0.11 0.07 -0.00 0.71 -0.01 -0.00 -0.08 13 1 0.06 0.01 0.01 -0.36 -0.04 -0.09 0.01 0.00 0.00 14 1 -0.04 -0.10 0.04 0.19 0.48 -0.20 0.01 0.02 -0.01 15 1 -0.01 -0.02 -0.06 0.01 0.02 0.06 0.01 0.02 0.06 16 1 -0.01 -0.16 -0.38 -0.00 -0.03 -0.07 0.02 0.27 0.65 17 1 -0.11 0.19 0.01 0.01 -0.02 0.00 0.25 -0.43 -0.01 18 1 -0.38 -0.38 0.61 -0.07 -0.07 0.12 -0.21 -0.20 0.32 19 1 0.02 0.15 0.16 0.00 0.03 0.03 0.01 0.10 0.11 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.10 -0.10 -0.00 -0.01 -0.01 -0.01 -0.04 -0.04 22 1 -0.03 -0.02 0.07 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 1 -0.03 0.07 -0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 25 1 -0.02 -0.04 0.04 0.01 0.02 -0.02 0.05 0.10 -0.12 26 1 -0.01 -0.02 -0.04 0.01 0.01 0.03 0.00 0.01 0.01 64 65 66 A A A Frequencies -- 3055.9760 3065.7635 3077.4332 Red. masses -- 1.0949 1.0996 1.0996 Frc consts -- 6.0247 6.0891 6.1356 IR Inten -- 38.8754 31.0950 32.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.02 6 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.07 12 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.07 -0.02 -0.59 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.00 14 1 0.01 0.03 -0.01 0.00 0.01 -0.00 0.24 0.63 -0.23 15 1 0.02 0.04 0.11 0.00 0.00 0.00 -0.01 -0.02 -0.05 16 1 0.00 0.03 0.08 0.00 0.00 0.01 -0.01 -0.08 -0.21 17 1 0.06 -0.11 -0.00 0.01 -0.02 -0.00 0.12 -0.21 0.00 18 1 -0.02 -0.02 0.03 -0.02 -0.03 0.04 0.01 0.01 -0.02 19 1 0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.03 -0.04 20 6 -0.00 0.00 0.00 0.01 -0.02 -0.09 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.18 0.48 0.46 -0.00 -0.01 -0.01 22 1 0.00 0.00 -0.00 -0.29 -0.23 0.61 0.00 0.00 -0.01 23 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 24 1 -0.02 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.28 -0.56 0.66 0.00 0.00 -0.00 0.01 0.02 -0.03 26 1 0.09 0.17 0.29 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 67 68 69 A A A Frequencies -- 3087.1136 3118.1747 3125.1424 Red. masses -- 1.1012 1.0992 1.0998 Frc consts -- 6.1834 6.2970 6.3286 IR Inten -- 46.8979 21.6217 27.0263 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 0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.03 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 11 6 0.00 -0.02 0.02 0.00 0.00 0.00 -0.08 -0.03 -0.03 12 1 -0.02 -0.00 -0.19 -0.00 0.00 -0.00 0.01 -0.01 0.24 13 1 -0.08 -0.01 -0.01 -0.01 -0.00 -0.00 0.89 0.07 0.20 14 1 0.09 0.24 -0.09 -0.00 -0.00 0.00 0.09 0.26 -0.11 15 1 0.01 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.02 0.17 0.45 0.00 0.00 0.00 0.00 0.01 0.02 17 1 -0.40 0.69 -0.01 -0.00 0.00 0.00 -0.02 0.03 -0.00 18 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 19 1 0.01 0.06 0.08 -0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.02 -0.09 0.02 0.00 -0.00 0.00 21 1 0.00 0.01 0.01 0.06 0.15 0.18 0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 0.11 0.06 -0.23 0.00 0.00 -0.00 23 1 0.00 -0.01 0.00 -0.38 0.81 -0.24 -0.00 0.00 -0.00 24 1 -0.01 0.01 -0.00 0.05 -0.07 0.02 0.00 -0.00 0.00 25 1 -0.01 -0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3147.1294 3165.4178 3241.3871 Red. masses -- 1.0893 1.0614 1.1134 Frc consts -- 6.3567 6.2663 6.8921 IR Inten -- 40.4439 12.6725 21.5554 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 0.04 -0.07 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 -0.04 -0.03 0.08 -0.05 -0.02 9 1 -0.01 0.00 -0.00 0.80 -0.02 0.09 -0.57 -0.00 -0.08 10 1 0.00 -0.00 -0.00 -0.30 0.45 0.22 -0.40 0.63 0.32 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.05 0.00 0.01 -0.02 0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.04 0.07 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.52 0.81 -0.21 -0.00 0.01 -0.00 0.00 -0.00 0.00 25 1 0.02 0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.01 0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 136.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 594.135916 2461.192532 2814.082908 X 0.999998 -0.001797 -0.001075 Y 0.001812 0.999899 0.014088 Z 0.001050 -0.014090 0.999900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14578 0.03519 0.03078 Rotational constants (GHZ): 3.03759 0.73328 0.64132 Zero-point vibrational energy 620058.6 (Joules/Mol) 148.19756 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.44 116.66 232.87 259.85 269.21 (Kelvin) 286.72 390.29 444.39 463.77 489.42 628.41 657.73 718.58 730.08 804.46 928.86 1036.29 1109.78 1175.12 1189.66 1301.57 1325.11 1347.47 1353.99 1403.21 1452.79 1474.84 1501.29 1528.44 1547.93 1560.81 1595.68 1632.99 1698.14 1710.21 1791.69 1818.53 1865.68 1924.42 1936.07 1957.80 1991.14 2031.50 2051.07 2072.81 2076.87 2121.48 2164.22 2171.01 2172.88 2174.04 2191.31 2193.68 2198.67 2491.50 2522.69 4300.64 4313.58 4338.91 4349.18 4360.69 4361.99 4384.77 4396.87 4410.95 4427.74 4441.67 4486.36 4496.38 4528.02 4554.33 4663.63 Zero-point correction= 0.236168 (Hartree/Particle) Thermal correction to Energy= 0.246904 Thermal correction to Enthalpy= 0.247848 Thermal correction to Gibbs Free Energy= 0.199928 Sum of electronic and zero-point Energies= -390.439893 Sum of electronic and thermal Energies= -390.429158 Sum of electronic and thermal Enthalpies= -390.428213 Sum of electronic and thermal Free Energies= -390.476133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 154.934 41.157 100.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.799 Vibrational 153.157 35.195 30.420 Vibration 1 0.594 1.982 5.520 Vibration 2 0.600 1.962 3.864 Vibration 3 0.622 1.889 2.528 Vibration 4 0.630 1.866 2.322 Vibration 5 0.632 1.858 2.256 Vibration 6 0.637 1.841 2.140 Vibration 7 0.675 1.726 1.588 Vibration 8 0.698 1.657 1.368 Vibration 9 0.707 1.631 1.298 Vibration 10 0.720 1.595 1.211 Vibration 11 0.797 1.390 0.837 Vibration 12 0.815 1.345 0.774 Vibration 13 0.855 1.251 0.660 Vibration 14 0.863 1.234 0.640 Vibration 15 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.109562D-91 -91.960338 -211.746504 Total V=0 0.466907D+17 16.669231 38.382322 Vib (Bot) 0.241697-105 -105.616730 -243.191507 Vib (Bot) 1 0.590377D+01 0.771130 1.775592 Vib (Bot) 2 0.253944D+01 0.404738 0.931945 Vib (Bot) 3 0.124837D+01 0.096344 0.221840 Vib (Bot) 4 0.111185D+01 0.046047 0.106026 Vib (Bot) 5 0.107077D+01 0.029697 0.068381 Vib (Bot) 6 0.100086D+01 0.000374 0.000862 Vib (Bot) 7 0.711992D+00 -0.147525 -0.339689 Vib (Bot) 8 0.612623D+00 -0.212807 -0.490006 Vib (Bot) 9 0.582371D+00 -0.234800 -0.540647 Vib (Bot) 10 0.545812D+00 -0.262957 -0.605481 Vib (Bot) 11 0.396812D+00 -0.401416 -0.924294 Vib (Bot) 12 0.372940D+00 -0.428361 -0.986337 Vib (Bot) 13 0.329241D+00 -0.482486 -1.110964 Vib (Bot) 14 0.321749D+00 -0.492483 -1.133985 Vib (Bot) 15 0.278211D+00 -0.555626 -1.279377 Vib (V=0) 0.103000D+04 3.012839 6.937319 Vib (V=0) 1 0.642491D+01 0.807867 1.860182 Vib (V=0) 2 0.308820D+01 0.489705 1.127588 Vib (V=0) 3 0.184478D+01 0.265944 0.612360 Vib (V=0) 4 0.171910D+01 0.235302 0.541803 Vib (V=0) 5 0.168176D+01 0.225764 0.519840 Vib (V=0) 6 0.161881D+01 0.209195 0.481689 Vib (V=0) 7 0.137002D+01 0.136726 0.314824 Vib (V=0) 8 0.129076D+01 0.110847 0.255234 Vib (V=0) 9 0.126757D+01 0.102970 0.237098 Vib (V=0) 10 0.124021D+01 0.093495 0.215281 Vib (V=0) 11 0.113833D+01 0.056266 0.129558 Vib (V=0) 12 0.112377D+01 0.050676 0.116686 Vib (V=0) 13 0.109867D+01 0.040865 0.094096 Vib (V=0) 14 0.109458D+01 0.039246 0.090368 Vib (V=0) 15 0.107219D+01 0.030272 0.069703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624254D+08 7.795362 17.949484 Rotational 0.726156D+06 5.861030 13.495520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018067 0.000002346 0.000001972 2 6 -0.000000234 -0.000002505 -0.000009651 3 6 0.000003353 -0.000000363 0.000008884 4 6 -0.000005818 -0.000003342 -0.000009989 5 6 0.000014376 0.000005165 0.000010486 6 6 -0.000020758 -0.000005351 -0.000009718 7 6 0.000002786 0.000013123 0.000011982 8 6 0.000006602 -0.000001440 0.000000921 9 1 -0.000002247 -0.000001651 0.000001308 10 1 -0.000002202 -0.000000369 -0.000001530 11 6 0.000001990 -0.000005255 0.000000396 12 1 0.000000657 -0.000000878 -0.000002057 13 1 0.000000093 -0.000001905 0.000000493 14 1 -0.000001020 0.000002299 -0.000002995 15 1 0.000001696 -0.000001757 0.000002607 16 1 -0.000003466 -0.000001671 -0.000000213 17 1 -0.000001666 0.000000358 -0.000000080 18 1 0.000000296 0.000001777 0.000002106 19 1 0.000002140 -0.000000191 -0.000001982 20 6 0.000000382 0.000002238 -0.000004281 21 1 -0.000001670 -0.000000974 -0.000000298 22 1 -0.000002126 0.000000739 0.000001291 23 1 0.000000008 -0.000000823 0.000001190 24 1 -0.000000984 0.000004733 -0.000000673 25 1 -0.000002315 -0.000005235 -0.000001450 26 1 -0.000007940 0.000000932 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020758 RMS 0.000005333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008560 RMS 0.000002273 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 --- 0.00087 0.00239 0.00246 0.00265 0.00501 Eigenvalues --- 0.00874 0.01373 0.01634 0.01803 0.02787 Eigenvalues --- 0.03010 0.03162 0.03698 0.04022 0.04125 Eigenvalues --- 0.04328 0.04548 0.04766 0.05248 0.05921 Eigenvalues --- 0.05937 0.06036 0.06138 0.06180 0.06755 Eigenvalues --- 0.07848 0.07902 0.08441 0.09350 0.10525 Eigenvalues --- 0.10959 0.12077 0.12328 0.12605 0.12705 Eigenvalues --- 0.13724 0.14174 0.14795 0.14847 0.14902 Eigenvalues --- 0.17719 0.18659 0.19246 0.19965 0.21077 Eigenvalues --- 0.23310 0.25059 0.25661 0.25945 0.29375 Eigenvalues --- 0.29656 0.31457 0.31657 0.31883 0.32047 Eigenvalues --- 0.32272 0.32747 0.32939 0.33044 0.33176 Eigenvalues --- 0.33411 0.33661 0.33800 0.33947 0.34406 Eigenvalues --- 0.34624 0.34697 0.35213 0.36196 0.37710 Eigenvalues --- 0.58408 0.62873 Angle between quadratic step and forces= 71.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021315 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85261 -0.00001 0.00000 -0.00003 -0.00003 2.85258 R2 2.90574 -0.00001 0.00000 -0.00004 -0.00004 2.90570 R3 2.07562 0.00000 0.00000 0.00002 0.00002 2.07564 R4 2.07983 0.00000 0.00000 0.00000 0.00000 2.07983 R5 2.53153 0.00000 0.00000 0.00001 0.00001 2.53154 R6 2.06043 0.00000 0.00000 0.00000 0.00000 2.06044 R7 2.86232 0.00000 0.00000 0.00001 0.00001 2.86233 R8 2.84769 -0.00000 0.00000 -0.00001 -0.00001 2.84768 R9 2.90175 -0.00001 0.00000 -0.00004 -0.00004 2.90171 R10 2.07876 0.00000 0.00000 0.00001 0.00001 2.07877 R11 2.08326 0.00000 0.00000 0.00000 0.00000 2.08327 R12 2.92246 0.00001 0.00000 0.00005 0.00005 2.92251 R13 2.07555 -0.00000 0.00000 -0.00001 -0.00001 2.07554 R14 2.07166 -0.00000 0.00000 -0.00001 -0.00001 2.07166 R15 2.87685 -0.00001 0.00000 -0.00003 -0.00003 2.87681 R16 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R17 2.52752 -0.00000 0.00000 -0.00000 -0.00000 2.52751 R18 2.85729 0.00001 0.00000 0.00002 0.00002 2.85731 R19 2.05482 -0.00000 0.00000 -0.00000 -0.00000 2.05482 R20 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104 R21 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 R22 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R23 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 R24 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 R25 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 R26 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A1 1.95789 0.00000 0.00000 0.00004 0.00004 1.95793 A2 1.91967 -0.00000 0.00000 -0.00004 -0.00004 1.91963 A3 1.90177 -0.00000 0.00000 -0.00002 -0.00002 1.90175 A4 1.91607 -0.00000 0.00000 -0.00005 -0.00005 1.91601 A5 1.92279 0.00000 0.00000 0.00011 0.00011 1.92290 A6 1.84209 -0.00000 0.00000 -0.00004 -0.00004 1.84205 A7 2.17475 0.00000 0.00000 0.00004 0.00004 2.17479 A8 2.03162 -0.00000 0.00000 -0.00004 -0.00004 2.03158 A9 2.07681 -0.00000 0.00000 -0.00000 -0.00000 2.07681 A10 2.11798 -0.00000 0.00000 -0.00003 -0.00003 2.11795 A11 2.13585 -0.00000 0.00000 -0.00000 -0.00000 2.13585 A12 2.02933 0.00000 0.00000 0.00004 0.00004 2.02936 A13 1.97601 0.00000 0.00000 -0.00004 -0.00004 1.97598 A14 1.91032 -0.00000 0.00000 -0.00003 -0.00003 1.91029 A15 1.90261 0.00000 0.00000 0.00006 0.00006 1.90267 A16 1.91490 0.00000 0.00000 0.00001 0.00001 1.91492 A17 1.91943 -0.00000 0.00000 -0.00001 -0.00001 1.91942 A18 1.83524 0.00000 0.00000 0.00000 0.00000 1.83524 A19 1.94000 -0.00000 0.00000 -0.00005 -0.00005 1.93996 A20 1.91765 0.00000 0.00000 0.00001 0.00001 1.91766 A21 1.91487 0.00000 0.00000 0.00004 0.00004 1.91491 A22 1.89009 -0.00000 0.00000 -0.00002 -0.00002 1.89007 A23 1.93827 0.00000 0.00000 -0.00001 -0.00001 1.93825 A24 1.86112 0.00000 0.00000 0.00003 0.00003 1.86116 A25 1.89500 0.00000 0.00000 0.00003 0.00003 1.89503 A26 2.01281 -0.00000 0.00000 0.00001 0.00001 2.01282 A27 1.86618 0.00000 0.00000 -0.00001 -0.00001 1.86618 A28 1.95477 -0.00000 0.00000 -0.00001 -0.00001 1.95477 A29 1.86096 -0.00000 0.00000 -0.00004 -0.00004 1.86091 A30 1.86587 0.00000 0.00000 0.00001 0.00001 1.86588 A31 2.16676 0.00000 0.00000 0.00002 0.00002 2.16678 A32 2.00950 0.00000 0.00000 0.00001 0.00001 2.00952 A33 2.10692 -0.00000 0.00000 -0.00003 -0.00003 2.10688 A34 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A35 2.14605 0.00000 0.00000 0.00002 0.00002 2.14607 A36 2.02406 -0.00000 0.00000 -0.00002 -0.00002 2.02404 A37 1.93344 0.00000 0.00000 0.00002 0.00002 1.93346 A38 1.94948 0.00000 0.00000 -0.00001 -0.00001 1.94947 A39 1.95115 -0.00000 0.00000 -0.00000 -0.00000 1.95115 A40 1.88566 -0.00000 0.00000 -0.00002 -0.00002 1.88564 A41 1.85748 0.00000 0.00000 0.00003 0.00003 1.85751 A42 1.88278 -0.00000 0.00000 -0.00002 -0.00002 1.88276 A43 1.94019 -0.00000 0.00000 -0.00001 -0.00001 1.94018 A44 1.94204 0.00000 0.00000 0.00003 0.00003 1.94207 A45 1.95160 0.00000 0.00000 0.00000 0.00000 1.95161 A46 1.85624 0.00000 0.00000 0.00001 0.00001 1.85625 A47 1.88378 -0.00000 0.00000 -0.00002 -0.00002 1.88376 A48 1.88609 -0.00000 0.00000 -0.00001 -0.00001 1.88608 D1 0.30685 0.00000 0.00000 -0.00034 -0.00034 0.30651 D2 -2.83645 -0.00000 0.00000 -0.00040 -0.00040 -2.83685 D3 2.44477 -0.00000 0.00000 -0.00041 -0.00041 2.44436 D4 -0.69853 -0.00000 0.00000 -0.00047 -0.00047 -0.69900 D5 -1.82699 -0.00000 0.00000 -0.00049 -0.00049 -1.82748 D6 1.31290 -0.00000 0.00000 -0.00055 -0.00055 1.31235 D7 -0.82632 -0.00000 0.00000 0.00026 0.00026 -0.82606 D8 -3.03594 0.00000 0.00000 0.00024 0.00024 -3.03571 D9 1.17546 -0.00000 0.00000 0.00022 0.00022 1.17568 D10 -2.96628 0.00000 0.00000 0.00032 0.00032 -2.96596 D11 1.10728 0.00000 0.00000 0.00029 0.00029 1.10757 D12 -0.96451 0.00000 0.00000 0.00028 0.00028 -0.96423 D13 1.29553 0.00000 0.00000 0.00033 0.00033 1.29586 D14 -0.91410 0.00000 0.00000 0.00031 0.00031 -0.91379 D15 -2.98589 -0.00000 0.00000 0.00029 0.00029 -2.98559 D16 0.01375 0.00000 0.00000 0.00010 0.00010 0.01385 D17 -3.11958 0.00000 0.00000 0.00004 0.00004 -3.11954 D18 -3.12609 0.00000 0.00000 0.00016 0.00016 -3.12593 D19 0.02376 0.00000 0.00000 0.00010 0.00010 0.02386 D20 0.22284 0.00000 0.00000 0.00023 0.00023 0.22308 D21 2.36504 0.00000 0.00000 0.00021 0.00021 2.36525 D22 -1.91953 0.00000 0.00000 0.00023 0.00023 -1.91931 D23 -2.92653 0.00000 0.00000 0.00029 0.00029 -2.92624 D24 -0.78433 0.00000 0.00000 0.00026 0.00026 -0.78406 D25 1.21428 0.00000 0.00000 0.00028 0.00028 1.21456 D26 2.12978 -0.00000 0.00000 0.00005 0.00005 2.12983 D27 -2.08794 0.00000 0.00000 0.00008 0.00008 -2.08786 D28 0.02304 0.00000 0.00000 0.00008 0.00008 0.02312 D29 -1.00395 -0.00000 0.00000 -0.00000 -0.00000 -1.00396 D30 1.06152 0.00000 0.00000 0.00002 0.00002 1.06154 D31 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D32 -0.77050 -0.00000 0.00000 -0.00027 -0.00027 -0.77078 D33 1.32130 -0.00000 0.00000 -0.00032 -0.00032 1.32098 D34 -2.92110 -0.00000 0.00000 -0.00025 -0.00025 -2.92135 D35 -2.91016 0.00000 0.00000 -0.00022 -0.00022 -2.91038 D36 -0.81835 -0.00000 0.00000 -0.00027 -0.00027 -0.81862 D37 1.22243 0.00000 0.00000 -0.00020 -0.00020 1.22223 D38 1.36252 0.00000 0.00000 -0.00023 -0.00023 1.36229 D39 -2.82886 -0.00000 0.00000 -0.00027 -0.00027 -2.82913 D40 -0.78808 0.00000 0.00000 -0.00020 -0.00020 -0.78828 D41 1.07856 0.00000 0.00000 0.00004 0.00004 1.07860 D42 -2.96191 -0.00000 0.00000 0.00007 0.00007 -2.96183 D43 -0.92662 0.00000 0.00000 0.00006 0.00006 -0.92656 D44 -1.02955 0.00000 0.00000 0.00007 0.00007 -1.02949 D45 1.21316 -0.00000 0.00000 0.00010 0.00010 1.21326 D46 -3.03474 0.00000 0.00000 0.00008 0.00008 -3.03465 D47 -3.06750 0.00000 0.00000 0.00005 0.00005 -3.06745 D48 -0.82478 -0.00000 0.00000 0.00008 0.00008 -0.82470 D49 1.21051 0.00000 0.00000 0.00006 0.00006 1.21057 D50 0.39416 -0.00000 0.00000 0.00008 0.00008 0.39425 D51 -2.74817 0.00000 0.00000 0.00015 0.00015 -2.74802 D52 -1.78473 -0.00000 0.00000 0.00004 0.00004 -1.78469 D53 1.35612 0.00000 0.00000 0.00011 0.00011 1.35623 D54 2.46613 -0.00000 0.00000 0.00009 0.00009 2.46622 D55 -0.67621 0.00000 0.00000 0.00016 0.00016 -0.67605 D56 3.12354 0.00000 0.00000 0.00010 0.00010 3.12364 D57 -0.02030 -0.00000 0.00000 0.00003 0.00003 -0.02027 D58 -0.01727 0.00000 0.00000 0.00003 0.00003 -0.01724 D59 3.12207 -0.00000 0.00000 -0.00004 -0.00004 3.12203 D60 1.09600 -0.00000 0.00000 -0.00039 -0.00039 1.09561 D61 -3.08416 -0.00000 0.00000 -0.00040 -0.00040 -3.08457 D62 -0.97252 -0.00000 0.00000 -0.00044 -0.00044 -0.97296 D63 -2.04631 0.00000 0.00000 -0.00033 -0.00033 -2.04663 D64 0.05672 0.00000 0.00000 -0.00034 -0.00034 0.05638 D65 2.16836 -0.00000 0.00000 -0.00037 -0.00037 2.16799 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-8.593091D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5377 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0903 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5069 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5355 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0963 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5224 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3375 -DE/DX = 0.0 ! ! R18 R(7,11) 1.512 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0874 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0854 -DE/DX = 0.0 ! ! R21 R(11,12) 1.099 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0979 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0992 -DE/DX = 0.0 ! ! R26 R(20,23) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1787 -DE/DX = 0.0 ! ! A2 A(2,1,25) 109.9891 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.9634 -DE/DX = 0.0 ! ! A4 A(6,1,25) 109.7826 -DE/DX = 0.0 ! ! A5 A(6,1,26) 110.1678 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.5438 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.604 -DE/DX = 0.0 ! ! A8 A(1,2,24) 116.4033 -DE/DX = 0.0 ! ! A9 A(3,2,24) 118.9926 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3514 -DE/DX = 0.0 ! ! A11 A(2,3,20) 122.3752 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.2718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2172 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.453 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.0114 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.716 -DE/DX = 0.0 ! ! A17 A(5,4,19) 109.9755 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.1513 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.154 -DE/DX = 0.0 ! ! A20 A(4,5,16) 109.8735 -DE/DX = 0.0 ! ! A21 A(4,5,17) 109.7142 -DE/DX = 0.0 ! ! A22 A(6,5,16) 108.2939 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.0546 -DE/DX = 0.0 ! ! A24 A(16,5,17) 106.6345 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.5758 -DE/DX = 0.0 ! ! A26 A(1,6,7) 115.3254 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.9244 -DE/DX = 0.0 ! ! A28 A(5,6,7) 112.0002 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.6251 -DE/DX = 0.0 ! ! A30 A(7,6,15) 106.9063 -DE/DX = 0.0 ! ! A31 A(6,7,8) 124.1465 -DE/DX = 0.0 ! ! A32 A(6,7,11) 115.1361 -DE/DX = 0.0 ! ! A33 A(8,7,11) 120.7174 -DE/DX = 0.0 ! ! A34 A(7,8,9) 121.07 -DE/DX = 0.0 ! ! A35 A(7,8,10) 122.9598 -DE/DX = 0.0 ! ! A36 A(9,8,10) 115.97 -DE/DX = 0.0 ! ! A37 A(7,11,12) 110.7779 -DE/DX = 0.0 ! ! A38 A(7,11,13) 111.697 -DE/DX = 0.0 ! ! A39 A(7,11,14) 111.7927 -DE/DX = 0.0 ! ! A40 A(12,11,13) 108.0403 -DE/DX = 0.0 ! ! A41 A(12,11,14) 106.4259 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.8752 -DE/DX = 0.0 ! ! A43 A(3,20,21) 111.1649 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.2707 -DE/DX = 0.0 ! ! A45 A(3,20,23) 111.8187 -DE/DX = 0.0 ! ! A46 A(21,20,22) 106.3545 -DE/DX = 0.0 ! ! A47 A(21,20,23) 107.9326 -DE/DX = 0.0 ! ! A48 A(22,20,23) 108.0648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 17.5811 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) -162.5168 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 140.0751 -DE/DX = 0.0 ! ! D4 D(25,1,2,24) -40.0228 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -104.6788 -DE/DX = 0.0 ! ! D6 D(26,1,2,24) 75.2234 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -47.3444 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -173.9467 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 67.3487 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -169.9554 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 63.4423 -DE/DX = 0.0 ! ! D12 D(25,1,6,15) -55.2623 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 74.2282 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -52.3741 -DE/DX = 0.0 ! ! D15 D(26,1,6,15) -171.0787 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.788 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) -178.7388 -DE/DX = 0.0 ! ! D18 D(24,2,3,4) -179.1117 -DE/DX = 0.0 ! ! D19 D(24,2,3,20) 1.3614 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 12.768 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 135.5071 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -109.9812 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) -167.6777 -DE/DX = 0.0 ! ! D24 D(20,3,4,18) -44.9385 -DE/DX = 0.0 ! ! D25 D(20,3,4,19) 69.5731 -DE/DX = 0.0 ! ! D26 D(2,3,20,21) 122.0271 -DE/DX = 0.0 ! ! D27 D(2,3,20,22) -119.6302 -DE/DX = 0.0 ! ! D28 D(2,3,20,23) 1.32 -DE/DX = 0.0 ! ! D29 D(4,3,20,21) -57.5222 -DE/DX = 0.0 ! ! D30 D(4,3,20,22) 60.8205 -DE/DX = 0.0 ! ! D31 D(4,3,20,23) -178.2293 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -44.1467 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 75.7051 -DE/DX = 0.0 ! ! D34 D(3,4,5,17) -167.3668 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -166.7399 -DE/DX = 0.0 ! ! D36 D(18,4,5,16) -46.8881 -DE/DX = 0.0 ! ! D37 D(18,4,5,17) 70.04 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 78.0664 -DE/DX = 0.0 ! ! D39 D(19,4,5,16) -162.0818 -DE/DX = 0.0 ! ! D40 D(19,4,5,17) -45.1537 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 61.7972 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -169.7047 -DE/DX = 0.0 ! ! D43 D(4,5,6,15) -53.0913 -DE/DX = 0.0 ! ! D44 D(16,5,6,1) -58.9891 -DE/DX = 0.0 ! ! D45 D(16,5,6,7) 69.509 -DE/DX = 0.0 ! ! D46 D(16,5,6,15) -173.8776 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) -175.7545 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) -47.2564 -DE/DX = 0.0 ! ! D49 D(17,5,6,15) 69.357 -DE/DX = 0.0 ! ! D50 D(1,6,7,8) 22.584 -DE/DX = 0.0 ! ! D51 D(1,6,7,11) -157.4585 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) -102.2577 -DE/DX = 0.0 ! ! D53 D(5,6,7,11) 77.6999 -DE/DX = 0.0 ! ! D54 D(15,6,7,8) 141.2986 -DE/DX = 0.0 ! ! D55 D(15,6,7,11) -38.7439 -DE/DX = 0.0 ! ! D56 D(6,7,8,9) 178.9656 -DE/DX = 0.0 ! ! D57 D(6,7,8,10) -1.1631 -DE/DX = 0.0 ! ! D58 D(11,7,8,9) -0.9897 -DE/DX = 0.0 ! ! D59 D(11,7,8,10) 178.8816 -DE/DX = 0.0 ! ! D60 D(6,7,11,12) 62.7961 -DE/DX = 0.0 ! ! D61 D(6,7,11,13) -176.7096 -DE/DX = 0.0 ! ! D62 D(6,7,11,14) -55.7214 -DE/DX = 0.0 ! ! D63 D(8,7,11,12) -117.2447 -DE/DX = 0.0 ! ! D64 D(8,7,11,13) 3.2496 -DE/DX = 0.0 ! ! D65 D(8,7,11,14) 124.2378 -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 0.247799D+00 0.629843D+00 0.210093D+01 x 0.178506D+00 0.453718D+00 0.151344D+01 y -0.109797D+00 -0.279077D+00 -0.930899D+00 z 0.132229D+00 0.336092D+00 0.112108D+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 0.102178D+03 0.151413D+02 0.168469D+02 aniso 0.481265D+02 0.713160D+01 0.793498D+01 xx 0.993792D+02 0.147265D+02 0.163854D+02 yx -0.104031D+02 -0.154158D+01 -0.171524D+01 yy 0.792735D+02 0.117471D+02 0.130704D+02 zx 0.787203D+01 0.116651D+01 0.129792D+01 zy -0.229835D+01 -0.340580D+00 -0.378947D+00 zz 0.127882D+03 0.189502D+02 0.210849D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01156706 0.04302100 -0.01716385 6 -2.01728857 1.36042155 1.49464851 6 -1.68343264 2.33285098 3.80799589 6 0.85626098 2.21070935 5.12250008 6 3.02418766 1.44219455 3.35341908 6 2.24571923 -0.79458360 1.64123679 6 4.49076155 -1.89420397 0.21755691 6 4.98895640 -1.43591499 -2.21762593 1 6.63965008 -2.24766119 -3.13336232 1 3.79718722 -0.25496111 -3.39737183 6 6.19199778 -3.59390601 1.76057977 1 5.15813022 -5.27111695 2.41718602 1 7.82584182 -4.23594828 0.66763195 1 6.89902274 -2.63768004 3.46071501 1 1.53611700 -2.29237610 2.90325625 1 3.54434329 3.04248036 2.13833975 1 4.70520595 0.97464150 4.47027358 1 1.27710152 4.05323384 5.98809274 1 0.73161661 0.87578818 6.71700366 6 -3.79284113 3.58412511 5.25508511 1 -4.10681813 2.64790559 7.08320544 1 -3.34107269 5.56601904 5.68285683 1 -5.57496291 3.54461104 4.20473904 1 -3.86941952 1.51310188 0.60488592 1 -0.78974450 -1.60089193 -0.99881027 1 0.67279102 1.32110891 -1.51881224 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.247799D+00 0.629843D+00 0.210093D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.247799D+00 0.629843D+00 0.210093D+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 0.102178D+03 0.151413D+02 0.168469D+02 aniso 0.481265D+02 0.713160D+01 0.793498D+01 xx 0.103619D+03 0.153548D+02 0.170845D+02 yx -0.168398D+02 -0.249541D+01 -0.277651D+01 yy 0.855876D+02 0.126828D+02 0.141115D+02 zx -0.990691D+01 -0.146805D+01 -0.163343D+01 zy 0.117008D+02 0.173387D+01 0.192919D+01 zz 0.117328D+03 0.173862D+02 0.193447D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C10H16\BESSELMAN\30-Sep-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C10H16 (S)-limonene\\0,1\C,0.0022451318,0.0251497483,0.0008312167\ C,0.0133036742,0.0551127578,1.5100287819\C,1.1191458187,-0.001823048,2 .2640033218\C,2.4959808085,-0.0866860187,1.6384118023\C,2.4959946915,0 .2122646014,0.132252483\C,1.3243996955,-0.5041375025,-0.5789359359\C,1 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IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 35 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 35 minutes 37.5 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:32:06 2019.