Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417763/Gau-28340.inp" -scrdir="/scratch/webmo-13362/417763/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28341. 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 (R)-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 H 6 B6 5 A5 4 D4 0 C 6 B7 5 A6 4 D5 0 C 8 B8 6 A7 5 D6 0 H 9 B9 8 A8 6 D7 0 H 9 B10 8 A9 6 D8 0 C 8 B11 6 A10 5 D9 0 H 12 B12 8 A11 6 D10 0 H 12 B13 8 A12 6 D11 0 H 12 B14 8 A13 6 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 1.50662 B2 1.3432 B3 1.50986 B4 1.53563 B5 1.5347 B6 1.11733 B7 1.51878 B8 1.34338 B9 1.10142 B10 1.10147 B11 1.51059 B12 1.11291 B13 1.11258 B14 1.11357 B15 1.1165 B16 1.11591 B17 1.1153 B18 1.11549 B19 1.50896 B20 1.11352 B21 1.11353 B22 1.11362 B23 1.10311 B24 1.11411 B25 1.11582 A1 123.86188 A2 121.99482 A3 112.65692 A4 110.11776 A5 106.66436 A6 113.55772 A7 121.01059 A8 121.53953 A9 121.65016 A10 118.25287 A11 110.6118 A12 111.03711 A13 112.41498 A14 109.64592 A15 109.15653 A16 107.78635 A17 109.5556 A18 121.98113 A19 110.19648 A20 110.0473 A21 112.70663 A22 116.6129 A23 107.24945 A24 109.3137 D1 0.26685 D2 -15.15392 D3 46.23974 D4 52.73472 D5 171.79298 D6 -132.95391 D7 -179.40287 D8 0.43983 D9 48.31568 D10 -65.00209 D11 55.68407 D12 175.57341 D13 168.29018 D14 -74.10343 D15 106.7014 D16 -136.59108 D17 178.44619 D18 120.30917 D19 -120.10364 D20 0.09503 D21 163.70728 D22 105.42884 D23 -138.10388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5066 estimate D2E/DX2 ! ! R2 R(1,6) 1.5371 estimate D2E/DX2 ! ! R3 R(1,25) 1.1141 estimate D2E/DX2 ! ! R4 R(1,26) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.3432 estimate D2E/DX2 ! ! R6 R(2,24) 1.1031 estimate D2E/DX2 ! ! R7 R(3,4) 1.5099 estimate D2E/DX2 ! ! R8 R(3,20) 1.509 estimate D2E/DX2 ! ! R9 R(4,5) 1.5356 estimate D2E/DX2 ! ! R10 R(4,18) 1.1153 estimate D2E/DX2 ! ! R11 R(4,19) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.5347 estimate D2E/DX2 ! ! R13 R(5,16) 1.1165 estimate D2E/DX2 ! ! R14 R(5,17) 1.1159 estimate D2E/DX2 ! ! R15 R(6,7) 1.1173 estimate D2E/DX2 ! ! R16 R(6,8) 1.5188 estimate D2E/DX2 ! ! R17 R(8,9) 1.3434 estimate D2E/DX2 ! ! R18 R(8,12) 1.5106 estimate D2E/DX2 ! ! R19 R(9,10) 1.1014 estimate D2E/DX2 ! ! R20 R(9,11) 1.1015 estimate D2E/DX2 ! ! R21 R(12,13) 1.1129 estimate D2E/DX2 ! ! R22 R(12,14) 1.1126 estimate D2E/DX2 ! ! R23 R(12,15) 1.1136 estimate D2E/DX2 ! ! R24 R(20,21) 1.1135 estimate D2E/DX2 ! ! R25 R(20,22) 1.1135 estimate D2E/DX2 ! ! R26 R(20,23) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.9088 estimate D2E/DX2 ! ! A2 A(2,1,25) 107.2495 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.3137 estimate D2E/DX2 ! ! A4 A(6,1,25) 111.4131 estimate D2E/DX2 ! ! A5 A(6,1,26) 109.1662 estimate D2E/DX2 ! ! A6 A(25,1,26) 107.6747 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.8619 estimate D2E/DX2 ! ! A8 A(1,2,24) 116.6129 estimate D2E/DX2 ! ! A9 A(3,2,24) 119.521 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.9948 estimate D2E/DX2 ! ! A11 A(2,3,20) 121.9811 estimate D2E/DX2 ! ! A12 A(4,3,20) 116.0009 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6569 estimate D2E/DX2 ! ! A14 A(3,4,18) 107.7863 estimate D2E/DX2 ! ! A15 A(3,4,19) 109.5556 estimate D2E/DX2 ! ! A16 A(5,4,18) 110.2488 estimate D2E/DX2 ! ! A17 A(5,4,19) 108.942 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.519 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.1178 estimate D2E/DX2 ! ! A20 A(4,5,16) 109.6459 estimate D2E/DX2 ! ! A21 A(4,5,17) 109.1565 estimate D2E/DX2 ! ! A22 A(6,5,16) 110.7104 estimate D2E/DX2 ! ! A23 A(6,5,17) 109.586 estimate D2E/DX2 ! ! A24 A(16,5,17) 107.5734 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.241 estimate D2E/DX2 ! ! A26 A(1,6,7) 107.4824 estimate D2E/DX2 ! ! A27 A(1,6,8) 111.4296 estimate D2E/DX2 ! ! A28 A(5,6,7) 106.6644 estimate D2E/DX2 ! ! A29 A(5,6,8) 113.5577 estimate D2E/DX2 ! ! A30 A(7,6,8) 108.1743 estimate D2E/DX2 ! ! A31 A(6,8,9) 121.0106 estimate D2E/DX2 ! ! A32 A(6,8,12) 118.2529 estimate D2E/DX2 ! ! A33 A(9,8,12) 120.7242 estimate D2E/DX2 ! ! A34 A(8,9,10) 121.5395 estimate D2E/DX2 ! ! A35 A(8,9,11) 121.6502 estimate D2E/DX2 ! ! A36 A(10,9,11) 116.8101 estimate D2E/DX2 ! ! A37 A(8,12,13) 110.6118 estimate D2E/DX2 ! ! A38 A(8,12,14) 111.0371 estimate D2E/DX2 ! ! A39 A(8,12,15) 112.415 estimate D2E/DX2 ! ! A40 A(13,12,14) 108.6302 estimate D2E/DX2 ! ! A41 A(13,12,15) 106.9089 estimate D2E/DX2 ! ! A42 A(14,12,15) 107.0431 estimate D2E/DX2 ! ! A43 A(3,20,21) 110.1965 estimate D2E/DX2 ! ! A44 A(3,20,22) 110.0473 estimate D2E/DX2 ! ! A45 A(3,20,23) 112.7066 estimate D2E/DX2 ! ! A46 A(21,20,22) 108.4795 estimate D2E/DX2 ! ! A47 A(21,20,23) 107.6029 estimate D2E/DX2 ! ! A48 A(22,20,23) 107.6725 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -17.0452 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 163.7073 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 105.4288 estimate D2E/DX2 ! ! D4 D(25,1,2,24) -73.8187 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -138.1039 estimate D2E/DX2 ! ! D6 D(26,1,2,24) 42.6486 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 47.5023 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -67.8621 estimate D2E/DX2 ! ! D9 D(2,1,6,8) 173.7838 estimate D2E/DX2 ! ! D10 D(25,1,6,5) -72.5659 estimate D2E/DX2 ! ! D11 D(25,1,6,7) 172.0697 estimate D2E/DX2 ! ! D12 D(25,1,6,8) 53.7156 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 168.6464 estimate D2E/DX2 ! ! D14 D(26,1,6,7) 53.282 estimate D2E/DX2 ! ! D15 D(26,1,6,8) -65.0721 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.2669 estimate D2E/DX2 ! ! D17 D(1,2,3,20) 178.4462 estimate D2E/DX2 ! ! D18 D(24,2,3,4) 179.4938 estimate D2E/DX2 ! ! D19 D(24,2,3,20) -2.3269 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -15.1539 estimate D2E/DX2 ! ! D21 D(2,3,4,18) 106.7014 estimate D2E/DX2 ! ! D22 D(2,3,4,19) -136.5911 estimate D2E/DX2 ! ! D23 D(20,3,4,5) 166.5643 estimate D2E/DX2 ! ! D24 D(20,3,4,18) -71.5804 estimate D2E/DX2 ! ! D25 D(20,3,4,19) 45.1271 estimate D2E/DX2 ! ! D26 D(2,3,20,21) 120.3092 estimate D2E/DX2 ! ! D27 D(2,3,20,22) -120.1036 estimate D2E/DX2 ! ! D28 D(2,3,20,23) 0.095 estimate D2E/DX2 ! ! D29 D(4,3,20,21) -61.4088 estimate D2E/DX2 ! ! D30 D(4,3,20,22) 58.1784 estimate D2E/DX2 ! ! D31 D(4,3,20,23) 178.3771 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 46.2397 estimate D2E/DX2 ! ! D33 D(3,4,5,16) 168.2902 estimate D2E/DX2 ! ! D34 D(3,4,5,17) -74.1034 estimate D2E/DX2 ! ! D35 D(18,4,5,6) -74.2115 estimate D2E/DX2 ! ! D36 D(18,4,5,16) 47.839 estimate D2E/DX2 ! ! D37 D(18,4,5,17) 165.4454 estimate D2E/DX2 ! ! D38 D(19,4,5,6) 168.025 estimate D2E/DX2 ! ! D39 D(19,4,5,16) -69.9245 estimate D2E/DX2 ! ! D40 D(19,4,5,17) 47.6819 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -63.1535 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 52.7347 estimate D2E/DX2 ! ! D43 D(4,5,6,8) 171.793 estimate D2E/DX2 ! ! D44 D(16,5,6,1) 175.4286 estimate D2E/DX2 ! ! D45 D(16,5,6,7) -68.6832 estimate D2E/DX2 ! ! D46 D(16,5,6,8) 50.3751 estimate D2E/DX2 ! ! D47 D(17,5,6,1) 56.9304 estimate D2E/DX2 ! ! D48 D(17,5,6,7) 172.8186 estimate D2E/DX2 ! ! D49 D(17,5,6,8) -68.1232 estimate D2E/DX2 ! ! D50 D(1,6,8,9) 103.1745 estimate D2E/DX2 ! ! D51 D(1,6,8,12) -75.556 estimate D2E/DX2 ! ! D52 D(5,6,8,9) -132.9539 estimate D2E/DX2 ! ! D53 D(5,6,8,12) 48.3157 estimate D2E/DX2 ! ! D54 D(7,6,8,9) -14.7637 estimate D2E/DX2 ! ! D55 D(7,6,8,12) 166.5059 estimate D2E/DX2 ! ! D56 D(6,8,9,10) -179.4029 estimate D2E/DX2 ! ! D57 D(6,8,9,11) 0.4398 estimate D2E/DX2 ! ! D58 D(12,8,9,10) -0.7038 estimate D2E/DX2 ! ! D59 D(12,8,9,11) 179.1389 estimate D2E/DX2 ! ! D60 D(6,8,12,13) -65.0021 estimate D2E/DX2 ! ! D61 D(6,8,12,14) 55.6841 estimate D2E/DX2 ! ! D62 D(6,8,12,15) 175.5734 estimate D2E/DX2 ! ! D63 D(9,8,12,13) 116.2637 estimate D2E/DX2 ! ! D64 D(9,8,12,14) -123.0501 estimate D2E/DX2 ! ! D65 D(9,8,12,15) -3.1608 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 1.506618 3 6 0 1.115373 0.000000 2.255040 4 6 0 2.493155 0.005964 1.637487 5 6 0 2.474431 -0.358775 0.145916 6 6 0 1.363461 0.418027 -0.573546 7 1 0 1.515109 1.497027 -0.326194 8 6 0 1.399153 0.268851 -2.084564 9 6 0 1.293069 1.339901 -2.888471 10 1 0 1.308143 1.240755 -3.985314 11 1 0 1.184366 2.358301 -2.483143 12 6 0 1.528013 -1.120610 -2.663079 13 1 0 2.510343 -1.568164 -2.392354 14 1 0 0.718904 -1.785934 -2.288207 15 1 0 1.465418 -1.125142 -3.774882 16 1 0 3.469863 -0.135320 -0.307686 17 1 0 2.293936 -1.454809 0.039195 18 1 0 2.926235 1.023739 1.780575 19 1 0 3.148085 -0.716786 2.178799 20 6 0 1.066112 0.034706 3.762797 21 1 0 1.566995 -0.865908 4.184633 22 1 0 1.591651 0.940582 4.141132 23 1 0 0.025411 0.057644 4.158483 24 1 0 -0.986150 -0.012951 2.000765 25 1 0 -0.283068 -1.025656 -0.330370 26 1 0 -0.783822 0.703188 -0.369045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506618 0.000000 3 C 2.515803 1.343203 0.000000 4 C 2.982821 2.496594 1.509865 0.000000 5 C 2.504560 2.846583 2.534593 1.535633 0.000000 6 C 1.537117 2.522073 2.870052 2.516877 1.534699 7 H 2.154773 2.809954 3.010589 2.652524 2.141772 8 C 2.524939 3.863483 4.357176 3.888394 2.554443 9 C 3.436659 4.773276 5.318140 4.868663 3.672685 10 H 4.374179 5.780314 6.365427 5.877487 4.581025 11 H 3.623576 4.783565 5.293083 4.921992 3.994837 12 C 3.268422 4.580061 5.061022 4.549234 3.060482 13 H 3.805827 4.895196 5.099349 4.326406 2.811890 14 H 2.990363 4.255241 4.897738 4.665826 3.323193 15 H 4.202752 5.595322 6.143976 5.624000 4.120447 16 H 3.486106 3.917902 3.482743 2.181196 1.116500 17 H 2.716643 3.087385 2.900940 2.174415 1.115911 18 H 3.575100 3.112225 2.133631 1.115302 2.188054 19 H 3.895046 3.297886 2.156737 1.115491 2.171312 20 C 3.911067 2.495626 1.508961 2.560121 3.901284 21 H 4.551530 3.221341 2.162657 2.847084 4.170355 22 H 4.535088 3.218495 2.160758 2.820365 4.292945 23 H 4.158960 2.652614 2.194182 3.528152 4.719301 24 H 2.230633 1.103106 2.116890 3.498270 3.941533 25 H 1.114111 2.122881 3.113191 3.555857 2.876696 26 H 1.115815 2.151037 3.314700 3.905236 3.465424 6 7 8 9 10 6 C 0.000000 7 H 1.117327 0.000000 8 C 1.518783 2.147959 0.000000 9 C 2.492726 2.576675 1.343379 0.000000 10 H 3.510000 3.673918 2.136757 1.101418 0.000000 11 H 2.728241 2.345979 2.137943 1.101475 1.876365 12 C 2.600121 3.509020 1.510591 2.481957 2.715270 13 H 2.927175 3.828173 2.168894 3.191352 3.445698 14 H 2.865826 3.906567 2.174017 3.234320 3.519691 15 H 3.555322 4.332631 2.191981 2.625236 2.380438 16 H 2.194038 2.546756 2.758349 3.684448 4.482362 17 H 2.179163 3.074641 2.877845 4.169336 4.943129 18 H 2.889816 2.579487 4.223877 4.956529 5.992562 19 H 3.471035 3.720560 4.712378 5.774796 6.724109 20 C 4.363396 4.365756 5.861517 6.781918 7.845149 21 H 4.932564 5.092515 6.373279 7.414137 8.441154 22 H 4.749034 4.502498 6.264788 7.047263 8.136928 23 H 4.930756 4.939974 6.395891 7.273974 8.328661 24 H 3.511908 3.735113 4.739093 5.561446 6.532129 25 H 2.203274 3.097965 2.753692 3.824127 4.585541 26 H 2.175767 2.432509 2.810167 3.326618 4.212208 11 12 13 14 15 11 H 0.000000 12 C 3.500470 0.000000 13 H 4.145309 1.112910 0.000000 14 H 4.174846 1.112584 1.807630 0.000000 15 H 3.725849 1.113573 1.788721 1.790009 0.000000 16 H 4.021724 3.207719 2.705469 3.770248 4.125409 17 H 4.704588 2.828535 2.443790 2.829694 3.916926 18 H 4.795254 5.128286 4.929936 5.414939 6.133089 19 H 5.919971 5.121669 4.693293 5.195973 6.200358 20 C 6.665197 6.545227 6.522337 6.328502 7.636838 21 H 7.416277 6.852558 6.681305 6.592675 7.964383 22 H 6.786518 7.109842 7.058629 7.037895 8.182080 23 H 7.123721 7.083771 7.192469 6.740884 8.149287 24 H 5.517192 5.412889 5.826118 4.944285 6.372225 25 H 4.270710 2.954753 3.514149 2.327036 3.864164 26 H 3.329050 3.732749 4.483787 3.483833 4.472314 16 17 18 19 20 16 H 0.000000 17 H 1.801161 0.000000 18 H 2.449445 3.094415 0.000000 19 H 2.573762 2.419122 1.799229 0.000000 20 C 4.730302 4.194213 2.892654 2.721838 0.000000 21 H 4.933112 4.249695 3.346311 2.558409 1.113524 22 H 4.947446 4.801770 2.712980 3.003350 1.113525 23 H 5.643416 4.939864 3.873314 3.777564 1.113621 24 H 5.019958 4.084811 4.053390 4.197497 2.705330 25 H 3.857164 2.638504 4.353819 4.261941 4.438319 26 H 4.335978 3.781033 4.299784 4.895685 4.576160 21 22 23 24 25 21 H 0.000000 22 H 1.807182 0.000000 23 H 1.797251 1.798051 0.000000 24 H 3.466319 3.483598 2.384111 0.000000 25 H 4.881957 5.232112 4.628013 2.637060 0.000000 26 H 5.359513 5.103031 4.644362 2.483906 1.800320 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 -0.059203 -1.238653 -0.376782 2 6 0 1.445569 -1.185337 -0.324679 3 6 0 2.144835 -0.083748 -0.005739 4 6 0 1.468306 1.220863 0.340657 5 6 0 -0.011861 1.246292 -0.067544 6 6 0 -0.701064 -0.055039 0.364704 7 1 0 -0.486509 -0.184879 1.453523 8 6 0 -2.208189 -0.034737 0.177984 9 6 0 -3.032267 -0.448108 1.155064 10 1 0 -4.126036 -0.446228 1.025492 11 1 0 -2.647214 -0.807316 2.122509 12 6 0 -2.758171 0.435700 -1.147948 13 1 0 -2.519505 1.510262 -1.312038 14 1 0 -2.332772 -0.155341 -1.989108 15 1 0 -3.865796 0.337216 -1.207214 16 1 0 -0.513330 2.130760 0.393778 17 1 0 -0.084300 1.357799 -1.175504 18 1 0 1.568025 1.374763 1.440779 19 1 0 1.998002 2.062049 -0.165453 20 6 0 3.652042 -0.087033 0.066926 21 1 0 4.073345 0.648381 -0.655296 22 1 0 3.985409 0.193844 1.091579 23 1 0 4.091702 -1.082212 -0.170709 24 1 0 1.982073 -2.114978 -0.579182 25 1 0 -0.352273 -1.252504 -1.451567 26 1 0 -0.410798 -2.192819 0.082557 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0411839 0.7165648 0.6742130 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 527.1475020442 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= 1.65D-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) = -390.673082240 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 -- -10.18825 -10.18769 -10.18493 -10.18280 -10.18240 Alpha occ. eigenvalues -- -10.18239 -10.18219 -10.18040 -10.17245 -10.16879 Alpha occ. eigenvalues -- -0.83996 -0.79436 -0.74236 -0.73444 -0.67733 Alpha occ. eigenvalues -- -0.66690 -0.61132 -0.58820 -0.52090 -0.50258 Alpha occ. eigenvalues -- -0.46471 -0.44154 -0.43669 -0.42863 -0.42068 Alpha occ. eigenvalues -- -0.40694 -0.40389 -0.39464 -0.37917 -0.36435 Alpha occ. eigenvalues -- -0.35787 -0.35330 -0.34573 -0.31913 -0.31208 Alpha occ. eigenvalues -- -0.29736 -0.23793 -0.22487 Alpha virt. eigenvalues -- 0.02701 0.03499 0.08808 0.10139 0.11343 Alpha virt. eigenvalues -- 0.12533 0.13316 0.14104 0.14930 0.15406 Alpha virt. eigenvalues -- 0.16831 0.17045 0.17637 0.18225 0.19443 Alpha virt. eigenvalues -- 0.19832 0.20652 0.21782 0.22270 0.23699 Alpha virt. eigenvalues -- 0.26488 0.27968 0.28418 0.28824 0.32119 Alpha virt. eigenvalues -- 0.35741 0.38796 0.45503 0.49706 0.51595 Alpha virt. eigenvalues -- 0.52549 0.54141 0.54571 0.56080 0.56562 Alpha virt. eigenvalues -- 0.58170 0.58553 0.61879 0.63600 0.64535 Alpha virt. eigenvalues -- 0.65400 0.66520 0.67836 0.69874 0.71056 Alpha virt. eigenvalues -- 0.72205 0.74208 0.74790 0.75426 0.77271 Alpha virt. eigenvalues -- 0.79951 0.80165 0.83204 0.83397 0.84545 Alpha virt. eigenvalues -- 0.86780 0.87237 0.87881 0.88556 0.89749 Alpha virt. eigenvalues -- 0.90346 0.90979 0.91060 0.91884 0.92108 Alpha virt. eigenvalues -- 0.94086 0.95425 0.97125 0.97685 0.99769 Alpha virt. eigenvalues -- 1.02116 1.04984 1.09282 1.16016 1.17693 Alpha virt. eigenvalues -- 1.20759 1.25583 1.28276 1.30768 1.35474 Alpha virt. eigenvalues -- 1.41282 1.43390 1.45215 1.47398 1.51555 Alpha virt. eigenvalues -- 1.61268 1.64250 1.65743 1.72404 1.73358 Alpha virt. eigenvalues -- 1.76713 1.79488 1.81710 1.83788 1.85388 Alpha virt. eigenvalues -- 1.88604 1.90220 1.92613 1.93385 1.94993 Alpha virt. eigenvalues -- 1.96491 1.97697 1.98425 2.01013 2.06813 Alpha virt. eigenvalues -- 2.07845 2.08877 2.13676 2.15296 2.18528 Alpha virt. eigenvalues -- 2.19524 2.20966 2.24504 2.26493 2.30710 Alpha virt. eigenvalues -- 2.32512 2.34064 2.38507 2.40385 2.42065 Alpha virt. eigenvalues -- 2.42815 2.44019 2.47757 2.50176 2.55045 Alpha virt. eigenvalues -- 2.61800 2.64748 2.70541 2.72766 2.77866 Alpha virt. eigenvalues -- 2.86115 2.96219 2.99143 3.06682 4.11387 Alpha virt. eigenvalues -- 4.14033 4.18475 4.20904 4.27459 4.32050 Alpha virt. eigenvalues -- 4.44793 4.51676 4.53749 4.66725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136731 0.326959 -0.024690 -0.031771 -0.044336 0.356924 2 C 0.326959 4.969840 0.722630 -0.046713 -0.013358 -0.032787 3 C -0.024690 0.722630 4.630052 0.374655 -0.027888 -0.013388 4 C -0.031771 -0.046713 0.374655 5.124847 0.342712 -0.028823 5 C -0.044336 -0.013358 -0.027888 0.342712 5.089728 0.356511 6 C 0.356924 -0.032787 -0.013388 -0.028823 0.356511 5.009087 7 H -0.046215 0.000780 -0.001563 -0.000573 -0.056472 0.369746 8 C -0.043898 0.004764 0.000579 0.003717 -0.041899 0.390699 9 C -0.002886 0.000012 0.000002 -0.000149 0.001549 -0.033531 10 H -0.000140 0.000003 -0.000000 0.000003 -0.000182 0.005419 11 H 0.000318 -0.000019 -0.000002 -0.000013 0.000204 -0.013178 12 C -0.005924 0.000161 -0.000038 0.000277 -0.006468 -0.069696 13 H -0.000034 0.000020 -0.000007 0.000024 0.004695 -0.005084 14 H 0.002327 -0.000273 0.000011 -0.000022 -0.001534 -0.000708 15 H 0.000033 0.000001 0.000000 -0.000002 0.000120 0.004283 16 H 0.005412 0.000336 0.003804 -0.031049 0.362101 -0.038332 17 H -0.006608 0.001620 -0.003552 -0.036205 0.367507 -0.035853 18 H 0.001227 -0.003143 -0.035582 0.354482 -0.029397 -0.006770 19 H -0.000014 0.002207 -0.038898 0.363750 -0.034997 0.004922 20 C 0.007679 -0.038464 0.361878 -0.078362 0.004717 -0.000100 21 H -0.000249 -0.000462 -0.032087 -0.001318 -0.000203 0.000054 22 H -0.000116 -0.001232 -0.035320 -0.000842 0.000183 -0.000052 23 H 0.000019 -0.004025 -0.027123 0.004477 -0.000160 0.000016 24 H -0.053778 0.349500 -0.035362 0.007524 -0.000239 0.003883 25 H 0.354139 -0.035098 -0.004784 0.001643 -0.008394 -0.030782 26 H 0.359983 -0.031314 0.001838 -0.000019 0.006479 -0.034211 7 8 9 10 11 12 1 C -0.046215 -0.043898 -0.002886 -0.000140 0.000318 -0.005924 2 C 0.000780 0.004764 0.000012 0.000003 -0.000019 0.000161 3 C -0.001563 0.000579 0.000002 -0.000000 -0.000002 -0.000038 4 C -0.000573 0.003717 -0.000149 0.000003 -0.000013 0.000277 5 C -0.056472 -0.041899 0.001549 -0.000182 0.000204 -0.006468 6 C 0.369746 0.390699 -0.033531 0.005419 -0.013178 -0.069696 7 H 0.636073 -0.037939 -0.010542 0.000102 0.007530 0.005875 8 C -0.037939 4.582009 0.669965 -0.021175 -0.027052 0.378166 9 C -0.010542 0.669965 5.137319 0.352283 0.355268 -0.060053 10 H 0.000102 -0.021175 0.352283 0.584496 -0.043298 -0.012195 11 H 0.007530 -0.027052 0.355268 -0.043298 0.585013 0.006793 12 C 0.005875 0.378166 -0.060053 -0.012195 0.006793 5.197063 13 H -0.000077 -0.030126 0.000105 0.000221 -0.000190 0.359470 14 H -0.000019 -0.033965 0.000554 0.000147 -0.000206 0.358662 15 H -0.000119 -0.025514 -0.006108 0.006805 0.000034 0.362189 16 H -0.003276 0.000247 0.001174 -0.000032 0.000034 -0.001009 17 H 0.006104 -0.008253 -0.000029 0.000008 -0.000004 0.003979 18 H 0.003961 -0.000221 -0.000003 0.000000 0.000001 0.000007 19 H 0.000155 -0.000065 0.000001 -0.000000 0.000000 -0.000001 20 C -0.000162 -0.000002 0.000000 0.000000 -0.000000 0.000000 21 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000057 -0.000119 -0.000002 -0.000000 0.000001 -0.000001 25 H 0.005795 -0.005671 -0.000064 0.000002 0.000023 0.002266 26 H -0.005867 -0.001726 0.002712 -0.000059 0.000204 0.000008 13 14 15 16 17 18 1 C -0.000034 0.002327 0.000033 0.005412 -0.006608 0.001227 2 C 0.000020 -0.000273 0.000001 0.000336 0.001620 -0.003143 3 C -0.000007 0.000011 0.000000 0.003804 -0.003552 -0.035582 4 C 0.000024 -0.000022 -0.000002 -0.031049 -0.036205 0.354482 5 C 0.004695 -0.001534 0.000120 0.362101 0.367507 -0.029397 6 C -0.005084 -0.000708 0.004283 -0.038332 -0.035853 -0.006770 7 H -0.000077 -0.000019 -0.000119 -0.003276 0.006104 0.003961 8 C -0.030126 -0.033965 -0.025514 0.000247 -0.008253 -0.000221 9 C 0.000105 0.000554 -0.006108 0.001174 -0.000029 -0.000003 10 H 0.000221 0.000147 0.006805 -0.000032 0.000008 0.000000 11 H -0.000190 -0.000206 0.000034 0.000034 -0.000004 0.000001 12 C 0.359470 0.358662 0.362189 -0.001009 0.003979 0.000007 13 H 0.576212 -0.033055 -0.029223 0.000746 0.000236 -0.000004 14 H -0.033055 0.579646 -0.028660 0.000191 0.000405 -0.000001 15 H -0.029223 -0.028660 0.566944 -0.000054 0.000004 0.000000 16 H 0.000746 0.000191 -0.000054 0.610098 -0.035238 -0.004803 17 H 0.000236 0.000405 0.000004 -0.035238 0.606827 0.005197 18 H -0.000004 -0.000001 0.000000 -0.004803 0.005197 0.608052 19 H 0.000009 0.000001 -0.000000 -0.001820 -0.005210 -0.036616 20 C -0.000000 -0.000000 -0.000000 -0.000138 -0.000031 -0.000555 21 H 0.000000 0.000000 0.000000 -0.000008 0.000002 -0.000545 22 H -0.000000 -0.000000 -0.000000 0.000007 0.000004 0.003802 23 H 0.000000 0.000000 -0.000000 0.000002 -0.000001 -0.000151 24 H 0.000000 0.000005 -0.000000 0.000013 -0.000059 -0.000227 25 H 0.000020 0.004601 -0.000104 -0.000122 0.003826 -0.000074 26 H 0.000013 -0.000186 -0.000014 -0.000150 0.000079 0.000095 19 20 21 22 23 24 1 C -0.000014 0.007679 -0.000249 -0.000116 0.000019 -0.053778 2 C 0.002207 -0.038464 -0.000462 -0.001232 -0.004025 0.349500 3 C -0.038898 0.361878 -0.032087 -0.035320 -0.027123 -0.035362 4 C 0.363750 -0.078362 -0.001318 -0.000842 0.004477 0.007524 5 C -0.034997 0.004717 -0.000203 0.000183 -0.000160 -0.000239 6 C 0.004922 -0.000100 0.000054 -0.000052 0.000016 0.003883 7 H 0.000155 -0.000162 0.000005 -0.000018 0.000001 0.000057 8 C -0.000065 -0.000002 0.000000 -0.000000 -0.000000 -0.000119 9 C 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 12 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000001 13 H 0.000009 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000005 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.001820 -0.000138 -0.000008 0.000007 0.000002 0.000013 17 H -0.005210 -0.000031 0.000002 0.000004 -0.000001 -0.000059 18 H -0.036616 -0.000555 -0.000545 0.003802 -0.000151 -0.000227 19 H 0.611516 -0.004108 0.005296 -0.000751 0.000034 -0.000159 20 C -0.004108 5.188257 0.357842 0.362690 0.360197 -0.014697 21 H 0.005296 0.357842 0.588602 -0.034931 -0.028072 0.000249 22 H -0.000751 0.362690 -0.034931 0.587684 -0.028323 0.000153 23 H 0.000034 0.360197 -0.028072 -0.028323 0.567891 0.007550 24 H -0.000159 -0.014697 0.000249 0.000153 0.007550 0.626252 25 H 0.000119 -0.000233 0.000033 -0.000007 -0.000001 0.001725 26 H -0.000001 -0.000149 -0.000003 0.000015 -0.000008 -0.003516 25 26 1 C 0.354139 0.359983 2 C -0.035098 -0.031314 3 C -0.004784 0.001838 4 C 0.001643 -0.000019 5 C -0.008394 0.006479 6 C -0.030782 -0.034211 7 H 0.005795 -0.005867 8 C -0.005671 -0.001726 9 C -0.000064 0.002712 10 H 0.000002 -0.000059 11 H 0.000023 0.000204 12 C 0.002266 0.000008 13 H 0.000020 0.000013 14 H 0.004601 -0.000186 15 H -0.000104 -0.000014 16 H -0.000122 -0.000150 17 H 0.003826 0.000079 18 H -0.000074 0.000095 19 H 0.000119 -0.000001 20 C -0.000233 -0.000149 21 H 0.000033 -0.000003 22 H -0.000007 0.000015 23 H -0.000001 -0.000008 24 H 0.001725 -0.003516 25 H 0.607236 -0.035558 26 H -0.035558 0.600323 Mulliken charges: 1 1 C -0.291091 2 C -0.171945 3 C 0.184836 4 C -0.322251 5 C -0.270981 6 C -0.158250 7 H 0.126659 8 C 0.247478 9 C -0.407576 10 H 0.127590 11 H 0.128539 12 C -0.519529 13 H 0.156030 14 H 0.152079 15 H 0.149386 16 H 0.131866 17 H 0.135248 18 H 0.141269 19 H 0.134630 20 C -0.506260 21 H 0.145796 22 H 0.147056 23 H 0.147678 24 H 0.111247 25 H 0.139465 26 H 0.141031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010595 2 C -0.060698 3 C 0.184836 4 C -0.046351 5 C -0.003868 6 C -0.031591 8 C 0.247478 9 C -0.151448 12 C -0.062033 20 C -0.065731 Electronic spatial extent (au): = 1875.1154 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3467 Y= 0.3165 Z= -0.2832 Tot= 0.5482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2094 YY= -63.1607 ZZ= -63.0644 XY= 0.0852 XZ= 1.2617 YZ= -0.1723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0645 YY= -0.0159 ZZ= 0.0804 XY= 0.0852 XZ= 1.2617 YZ= -0.1723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0673 YYY= -0.1325 ZZZ= 1.9334 XYY= 4.8483 XXY= 0.9018 XXZ= -3.0488 XZZ= -0.4886 YZZ= -0.5104 YYZ= -1.8946 XYZ= 2.0665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1908.7671 YYYY= -387.8249 ZZZZ= -264.4346 XXXY= -2.4888 XXXZ= 7.0679 YYYX= -9.9033 YYYZ= 0.4602 ZZZX= 3.0303 ZZZY= -1.1474 XXYY= -394.6703 XXZZ= -371.9557 YYZZ= -110.7412 XXYZ= -3.9705 YYXZ= -2.2734 ZZXY= 7.6106 N-N= 5.271475020442D+02 E-N=-1.956933942696D+03 KE= 3.864577084525D+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 -0.011343042 0.000991226 0.002106545 2 6 -0.001502326 -0.000514639 0.006154713 3 6 -0.009618628 0.000809702 0.003319067 4 6 0.006098204 -0.001627871 0.002339696 5 6 0.009483638 -0.005356406 -0.001892427 6 6 0.002596495 0.007105935 -0.003380336 7 1 -0.003155486 -0.009822938 -0.003698495 8 6 -0.000934943 0.007692221 -0.008651625 9 6 0.000252851 0.001988617 -0.000880209 10 1 -0.000885453 0.001533790 0.009219970 11 1 0.001790244 -0.008080817 -0.003844188 12 6 0.001638826 -0.007816690 -0.005987664 13 1 -0.010152622 0.000798983 -0.001091759 14 1 0.009154251 0.003291961 -0.002049204 15 1 0.000219548 0.002482304 0.011811335 16 1 -0.010553101 -0.003514927 0.003861405 17 1 0.002920128 0.010508174 0.000789917 18 1 0.000606103 -0.009186932 -0.000604608 19 1 -0.004232032 0.009185674 -0.002833640 20 6 -0.002821777 -0.000702741 0.006550704 21 1 -0.002391846 0.009404538 -0.000925364 22 1 -0.002712509 -0.009197131 -0.000408320 23 1 0.010361684 -0.000004032 -0.005402332 24 1 0.007803640 0.000262678 -0.003133250 25 1 0.000961039 0.009104662 -0.002937022 26 1 0.006417112 -0.009335338 0.001567091 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811335 RMS 0.005681641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011814943 RMS 0.003690876 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 --- 0.00504 0.00517 0.00609 0.00626 0.00647 Eigenvalues --- 0.01106 0.01161 0.01227 0.01645 0.02838 Eigenvalues --- 0.02838 0.02955 0.03095 0.04001 0.04210 Eigenvalues --- 0.04963 0.05258 0.05374 0.05734 0.06106 Eigenvalues --- 0.07025 0.07031 0.07144 0.07306 0.07855 Eigenvalues --- 0.08085 0.09343 0.09392 0.09801 0.11811 Eigenvalues --- 0.14692 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18030 0.19433 0.23185 0.24987 0.24994 Eigenvalues --- 0.24996 0.27811 0.28070 0.28178 0.30484 Eigenvalues --- 0.30795 0.31239 0.31291 0.31455 0.31836 Eigenvalues --- 0.31921 0.31982 0.31992 0.32026 0.32045 Eigenvalues --- 0.32169 0.32220 0.32225 0.32230 0.32230 Eigenvalues --- 0.32294 0.32328 0.33341 0.33520 0.33526 Eigenvalues --- 0.54256 0.56454 RFO step: Lambda=-7.18830081D-03 EMin= 5.04070247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02523035 RMS(Int)= 0.00031686 Iteration 2 RMS(Cart)= 0.00037943 RMS(Int)= 0.00007724 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84709 0.00360 0.00000 0.01163 0.01163 2.85873 R2 2.90473 0.00342 0.00000 0.01192 0.01191 2.91664 R3 2.10536 -0.00776 0.00000 -0.02358 -0.02358 2.08178 R4 2.10859 -0.01091 0.00000 -0.03335 -0.03335 2.07524 R5 2.53829 -0.00342 0.00000 -0.00627 -0.00629 2.53200 R6 2.08457 -0.00838 0.00000 -0.02461 -0.02461 2.05995 R7 2.85323 0.00348 0.00000 0.00975 0.00973 2.86296 R8 2.85152 -0.00028 0.00000 -0.00086 -0.00086 2.85066 R9 2.90193 0.00111 0.00000 0.00248 0.00245 2.90438 R10 2.10762 -0.00823 0.00000 -0.02511 -0.02511 2.08251 R11 2.10797 -0.00981 0.00000 -0.02996 -0.02996 2.07801 R12 2.90016 0.00298 0.00000 0.01210 0.01216 2.91232 R13 2.10988 -0.01168 0.00000 -0.03579 -0.03579 2.07409 R14 2.10877 -0.01087 0.00000 -0.03324 -0.03324 2.07553 R15 2.11144 -0.01073 0.00000 -0.03297 -0.03297 2.07847 R16 2.87008 0.00131 0.00000 0.00418 0.00418 2.87427 R17 2.53862 -0.00642 0.00000 -0.01122 -0.01122 2.52740 R18 2.85460 0.00019 0.00000 0.00059 0.00059 2.85520 R19 2.08138 -0.00933 0.00000 -0.02725 -0.02725 2.05413 R20 2.08149 -0.00906 0.00000 -0.02647 -0.02647 2.05502 R21 2.10310 -0.00955 0.00000 -0.02893 -0.02893 2.07417 R22 2.10248 -0.00932 0.00000 -0.02819 -0.02819 2.07429 R23 2.10435 -0.01181 0.00000 -0.03586 -0.03586 2.06848 R24 2.10425 -0.00903 0.00000 -0.02741 -0.02741 2.07684 R25 2.10426 -0.00890 0.00000 -0.02701 -0.02701 2.07724 R26 2.10444 -0.01160 0.00000 -0.03523 -0.03523 2.06921 A1 1.95318 -0.00012 0.00000 0.00751 0.00746 1.96064 A2 1.87186 0.00272 0.00000 0.03278 0.03295 1.90481 A3 1.90788 0.00114 0.00000 0.01306 0.01295 1.92083 A4 1.94453 -0.00199 0.00000 -0.02240 -0.02273 1.92179 A5 1.90531 0.00024 0.00000 0.00234 0.00216 1.90747 A6 1.87928 -0.00199 0.00000 -0.03414 -0.03451 1.84476 A7 2.16180 0.00246 0.00000 0.01054 0.01052 2.17231 A8 2.03528 -0.00050 0.00000 -0.00089 -0.00090 2.03438 A9 2.08604 -0.00196 0.00000 -0.00954 -0.00955 2.07649 A10 2.12921 -0.00164 0.00000 -0.00861 -0.00865 2.12056 A11 2.12897 0.00156 0.00000 0.00737 0.00736 2.13634 A12 2.02460 0.00009 0.00000 0.00154 0.00153 2.02613 A13 1.96623 0.00057 0.00000 0.00615 0.00606 1.97230 A14 1.88123 0.00165 0.00000 0.01897 0.01896 1.90019 A15 1.91211 -0.00078 0.00000 -0.00065 -0.00074 1.91137 A16 1.92420 -0.00110 0.00000 -0.00647 -0.00658 1.91763 A17 1.90140 0.00167 0.00000 0.01413 0.01408 1.91548 A18 1.87656 -0.00218 0.00000 -0.03432 -0.03425 1.84231 A19 1.92192 0.00127 0.00000 0.01366 0.01371 1.93562 A20 1.91368 0.00012 0.00000 0.00719 0.00712 1.92080 A21 1.90514 -0.00036 0.00000 -0.00553 -0.00556 1.89959 A22 1.93226 -0.00049 0.00000 -0.00164 -0.00178 1.93048 A23 1.91264 -0.00010 0.00000 -0.00121 -0.00124 1.91140 A24 1.87751 -0.00048 0.00000 -0.01320 -0.01319 1.86432 A25 1.90662 -0.00201 0.00000 -0.00341 -0.00364 1.90298 A26 1.87592 -0.00030 0.00000 -0.01345 -0.01340 1.86252 A27 1.94481 0.00165 0.00000 0.01512 0.01510 1.95991 A28 1.86164 0.00046 0.00000 0.00404 0.00410 1.86574 A29 1.98196 0.00148 0.00000 0.01124 0.01113 1.99309 A30 1.88800 -0.00141 0.00000 -0.01565 -0.01560 1.87240 A31 2.11203 -0.00082 0.00000 -0.00315 -0.00315 2.10888 A32 2.06390 -0.00088 0.00000 -0.00340 -0.00340 2.06050 A33 2.10703 0.00171 0.00000 0.00669 0.00668 2.11371 A34 2.12127 0.00068 0.00000 0.00410 0.00409 2.12536 A35 2.12320 0.00023 0.00000 0.00141 0.00140 2.12460 A36 2.03872 -0.00092 0.00000 -0.00549 -0.00550 2.03322 A37 1.93054 0.00324 0.00000 0.01829 0.01833 1.94887 A38 1.93796 0.00262 0.00000 0.01368 0.01371 1.95168 A39 1.96201 -0.00404 0.00000 -0.02107 -0.02098 1.94103 A40 1.89595 -0.00422 0.00000 -0.03112 -0.03113 1.86482 A41 1.86591 0.00108 0.00000 0.01025 0.01034 1.87626 A42 1.86825 0.00111 0.00000 0.00872 0.00879 1.87705 A43 1.92329 0.00343 0.00000 0.01970 0.01969 1.94298 A44 1.92069 0.00336 0.00000 0.01844 0.01843 1.93912 A45 1.96710 -0.00279 0.00000 -0.01412 -0.01407 1.95303 A46 1.89332 -0.00444 0.00000 -0.03160 -0.03167 1.86165 A47 1.87803 0.00020 0.00000 0.00436 0.00441 1.88243 A48 1.87924 -0.00004 0.00000 0.00142 0.00147 1.88071 D1 -0.29749 0.00004 0.00000 0.01787 0.01796 -0.27953 D2 2.85723 0.00014 0.00000 0.00752 0.00756 2.86479 D3 1.84008 -0.00069 0.00000 0.01676 0.01693 1.85701 D4 -1.28838 -0.00059 0.00000 0.00641 0.00653 -1.28185 D5 -2.41037 -0.00095 0.00000 0.00114 0.00120 -2.40917 D6 0.74436 -0.00086 0.00000 -0.00920 -0.00920 0.73516 D7 0.82907 -0.00127 0.00000 -0.02938 -0.02934 0.79973 D8 -1.18442 -0.00062 0.00000 -0.02517 -0.02523 -1.20965 D9 3.03310 0.00034 0.00000 -0.00646 -0.00649 3.02661 D10 -1.26651 -0.00327 0.00000 -0.06091 -0.06066 -1.32718 D11 3.00318 -0.00262 0.00000 -0.05670 -0.05655 2.94663 D12 0.93751 -0.00167 0.00000 -0.03800 -0.03780 0.89971 D13 2.94343 0.00025 0.00000 -0.00648 -0.00650 2.93694 D14 0.92995 0.00090 0.00000 -0.00227 -0.00238 0.92756 D15 -1.13572 0.00185 0.00000 0.01643 0.01636 -1.11936 D16 0.00466 -0.00060 0.00000 -0.01129 -0.01118 -0.00652 D17 3.11447 -0.00018 0.00000 0.00042 0.00048 3.11495 D18 3.13276 -0.00069 0.00000 -0.00059 -0.00048 3.13227 D19 -0.04061 -0.00026 0.00000 0.01111 0.01117 -0.02944 D20 -0.26449 0.00075 0.00000 0.00782 0.00774 -0.25674 D21 1.86229 0.00087 0.00000 0.01671 0.01675 1.87904 D22 -2.38396 -0.00122 0.00000 -0.01386 -0.01391 -2.39788 D23 2.90710 0.00032 0.00000 -0.00334 -0.00333 2.90377 D24 -1.24931 0.00044 0.00000 0.00555 0.00567 -1.24364 D25 0.78762 -0.00165 0.00000 -0.02502 -0.02499 0.76263 D26 2.09979 0.00044 0.00000 0.00020 0.00015 2.09994 D27 -2.09620 -0.00077 0.00000 -0.01489 -0.01485 -2.11106 D28 0.00166 -0.00034 0.00000 -0.00965 -0.00966 -0.00801 D29 -1.07179 0.00081 0.00000 0.01106 0.01103 -1.06075 D30 1.01540 -0.00040 0.00000 -0.00403 -0.00397 1.01143 D31 3.11327 0.00003 0.00000 0.00121 0.00122 3.11448 D32 0.80704 0.00027 0.00000 -0.00822 -0.00834 0.79870 D33 2.93722 0.00057 0.00000 0.00334 0.00332 2.94054 D34 -1.29335 -0.00016 0.00000 -0.01170 -0.01176 -1.30511 D35 -1.29523 -0.00144 0.00000 -0.03203 -0.03207 -1.32730 D36 0.83495 -0.00115 0.00000 -0.02047 -0.02041 0.81454 D37 2.88757 -0.00188 0.00000 -0.03550 -0.03549 2.85207 D38 2.93259 0.00084 0.00000 0.00497 0.00496 2.93755 D39 -1.22041 0.00114 0.00000 0.01653 0.01661 -1.20380 D40 0.83221 0.00041 0.00000 0.00150 0.00153 0.83373 D41 -1.10224 0.00089 0.00000 0.02518 0.02519 -1.07705 D42 0.92039 -0.00022 0.00000 0.00985 0.00985 0.93025 D43 2.99835 -0.00079 0.00000 -0.00026 -0.00022 2.99813 D44 3.06181 0.00022 0.00000 0.00812 0.00811 3.06992 D45 -1.19875 -0.00089 0.00000 -0.00721 -0.00723 -1.20597 D46 0.87921 -0.00147 0.00000 -0.01732 -0.01730 0.86191 D47 0.99362 0.00118 0.00000 0.02612 0.02612 1.01974 D48 3.01625 0.00007 0.00000 0.01079 0.01079 3.02704 D49 -1.18897 -0.00051 0.00000 0.00068 0.00071 -1.18826 D50 1.80073 0.00044 0.00000 0.02265 0.02258 1.82332 D51 -1.31870 0.00028 0.00000 0.01513 0.01509 -1.30361 D52 -2.32048 0.00019 0.00000 0.03863 0.03868 -2.28180 D53 0.84327 0.00003 0.00000 0.03111 0.03119 0.87446 D54 -0.25768 0.00072 0.00000 0.03999 0.03997 -0.21771 D55 2.90608 0.00056 0.00000 0.03247 0.03247 2.93855 D56 -3.13117 0.00054 0.00000 0.01323 0.01322 -3.11795 D57 0.00768 0.00075 0.00000 0.01914 0.01913 0.02681 D58 -0.01228 0.00067 0.00000 0.02080 0.02081 0.00853 D59 3.12656 0.00088 0.00000 0.02672 0.02673 -3.12990 D60 -1.13450 0.00081 0.00000 0.01130 0.01127 -1.12323 D61 0.97187 -0.00060 0.00000 -0.00658 -0.00654 0.96533 D62 3.06433 -0.00010 0.00000 -0.00025 -0.00023 3.06410 D63 2.02918 0.00068 0.00000 0.00393 0.00388 2.03306 D64 -2.14763 -0.00073 0.00000 -0.01395 -0.01392 -2.16155 D65 -0.05517 -0.00023 0.00000 -0.00762 -0.00762 -0.06278 Item Value Threshold Converged? Maximum Force 0.011815 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.116353 0.001800 NO RMS Displacement 0.025185 0.001200 NO Predicted change in Energy=-3.776221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006356 -0.004609 0.004904 2 6 0 0.002529 -0.011119 1.517638 3 6 0 1.111524 0.002973 2.269434 4 6 0 2.491464 0.018941 1.644309 5 6 0 2.478321 -0.341979 0.150414 6 6 0 1.356030 0.413311 -0.587885 7 1 0 1.485903 1.481453 -0.359971 8 6 0 1.396435 0.266058 -2.101199 9 6 0 1.316776 1.338339 -2.896569 10 1 0 1.322348 1.249120 -3.979886 11 1 0 1.245937 2.345704 -2.493105 12 6 0 1.509451 -1.126255 -2.676983 13 1 0 2.461063 -1.601006 -2.405361 14 1 0 0.710157 -1.784551 -2.312774 15 1 0 1.450371 -1.108897 -3.769844 16 1 0 3.454482 -0.119244 -0.299187 17 1 0 2.320963 -1.424174 0.048391 18 1 0 2.934721 1.018108 1.784402 19 1 0 3.149179 -0.674376 2.188296 20 6 0 1.065845 0.029563 3.777014 21 1 0 1.570948 -0.846359 4.207675 22 1 0 1.580452 0.916519 4.172987 23 1 0 0.038012 0.043605 4.154298 24 1 0 -0.969456 -0.031201 2.010709 25 1 0 -0.286601 -1.005951 -0.358922 26 1 0 -0.786313 0.674657 -0.364200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512773 0.000000 3 C 2.525432 1.339876 0.000000 4 C 2.987860 2.492338 1.515014 0.000000 5 C 2.511695 2.847510 2.545068 1.536932 0.000000 6 C 1.543422 2.538766 2.896969 2.535238 1.541132 7 H 2.137370 2.820210 3.039709 2.677169 2.137824 8 C 2.544947 3.887901 4.387803 3.910113 2.570981 9 C 3.460164 4.799323 5.339749 4.872400 3.668346 10 H 4.383588 5.792485 6.375839 5.874670 4.574631 11 H 3.651337 4.815261 5.309259 4.907480 3.966183 12 C 3.278457 4.594474 5.089257 4.577051 3.089979 13 H 3.800792 4.895104 5.123251 4.361763 2.849110 14 H 3.008857 4.279936 4.934872 4.699377 3.357783 15 H 4.194071 5.590960 6.150118 5.627517 4.124714 16 H 3.476062 3.902374 3.478821 2.173402 1.097562 17 H 2.726439 3.087159 2.903881 2.158381 1.098324 18 H 3.586432 3.119010 2.142383 1.102016 2.174409 19 H 3.895278 3.284981 2.148819 1.099636 2.171060 20 C 3.921682 2.497414 1.508506 2.565333 3.909650 21 H 4.567243 3.223952 2.165460 2.857785 4.187970 22 H 4.554047 3.225094 2.162863 2.833690 4.309418 23 H 4.149911 2.637467 2.169515 3.509997 4.704771 24 H 2.225201 1.090081 2.097280 3.480622 3.929942 25 H 1.101632 2.143539 3.143395 3.575050 2.888784 26 H 1.098168 2.152643 3.314962 3.899730 3.457775 6 7 8 9 10 6 C 0.000000 7 H 1.099881 0.000000 8 C 1.520998 2.125338 0.000000 9 C 2.487416 2.546255 1.337440 0.000000 10 H 3.493620 3.631048 2.121642 1.086998 0.000000 11 H 2.715902 2.314039 2.121595 1.087467 1.849013 12 C 2.599641 3.488443 1.510906 2.481847 2.715689 13 H 2.929469 3.825716 2.170685 3.192245 3.449496 14 H 2.867576 3.883555 2.172727 3.234385 3.515282 15 H 3.528581 4.282337 2.162820 2.601811 2.370813 16 H 2.184139 2.537957 2.762474 3.666160 4.468328 17 H 2.170782 3.050697 2.886585 4.160848 4.936673 18 H 2.913038 2.629087 4.246151 4.963042 5.990002 19 H 3.479314 3.729309 4.728244 5.767545 6.714433 20 C 4.391334 4.404439 5.892249 6.805334 7.856374 21 H 4.962898 5.127313 6.408574 7.436921 8.455116 22 H 4.792649 4.569004 6.310497 7.087036 8.163735 23 H 4.935803 4.954031 6.405157 7.281916 8.322724 24 H 3.515418 3.733234 4.753271 5.584253 6.540551 25 H 2.182880 3.054333 2.736082 3.808696 4.559106 26 H 2.169785 2.411204 2.819309 3.358028 4.224883 11 12 13 14 15 11 H 0.000000 12 C 3.486796 0.000000 13 H 4.130466 1.097603 0.000000 14 H 4.168763 1.097667 1.762933 0.000000 15 H 3.688648 1.094594 1.767904 1.768468 0.000000 16 H 3.970757 3.232821 2.760157 3.789340 4.128115 17 H 4.671923 2.859191 2.464101 2.880913 3.928899 18 H 4.786603 5.151082 4.963690 5.439709 6.130016 19 H 5.887166 5.154013 4.736436 5.238411 6.210812 20 C 6.686654 6.571665 6.544245 6.364200 7.641925 21 H 7.429358 6.890620 6.715209 6.643600 7.982749 22 H 6.825779 7.148431 7.098455 7.079427 8.198036 23 H 7.137697 7.085204 7.183665 6.754033 8.131116 24 H 5.553556 5.414664 5.808134 4.958613 6.358599 25 H 4.258756 2.934908 3.477307 2.327506 3.829107 26 H 3.384475 3.723275 4.459868 3.476214 4.447722 16 17 18 19 20 16 H 0.000000 17 H 1.763099 0.000000 18 H 2.430033 3.058624 0.000000 19 H 2.566895 2.413987 1.753175 0.000000 20 C 4.726853 4.194199 2.905241 2.712902 0.000000 21 H 4.938441 4.265682 3.347890 2.568712 1.099017 22 H 4.958339 4.799948 2.747672 2.988453 1.099230 23 H 5.615364 4.921861 3.867427 3.749670 1.094980 24 H 4.991452 4.076508 4.049057 4.172333 2.695547 25 H 3.845194 2.672116 4.366643 4.289854 4.472959 26 H 4.314956 3.772331 4.310515 4.880904 4.582170 21 22 23 24 25 21 H 0.000000 22 H 1.763245 0.000000 23 H 1.773352 1.772414 0.000000 24 H 3.456124 3.475004 2.369718 0.000000 25 H 4.932521 5.264976 4.645007 2.651712 0.000000 26 H 5.363973 5.123099 4.636223 2.484345 1.753334 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 -0.054449 -1.256238 -0.335409 2 6 0 1.456232 -1.190831 -0.290174 3 6 0 2.159071 -0.087416 -0.000765 4 6 0 1.474947 1.228909 0.306698 5 6 0 -0.008062 1.243645 -0.096572 6 6 0 -0.715012 -0.047267 0.360434 7 1 0 -0.518177 -0.155586 1.437124 8 6 0 -2.224764 -0.029747 0.176653 9 6 0 -3.041063 -0.380295 1.176412 10 1 0 -4.121207 -0.394161 1.055329 11 1 0 -2.658818 -0.663682 2.154250 12 6 0 -2.771848 0.375969 -1.172024 13 1 0 -2.530292 1.419913 -1.409858 14 1 0 -2.358145 -0.238726 -1.981883 15 1 0 -3.861260 0.274594 -1.204306 16 1 0 -0.504382 2.126428 0.326517 17 1 0 -0.077644 1.333017 -1.189041 18 1 0 1.572210 1.438023 1.384310 19 1 0 2.006345 2.046547 -0.201517 20 6 0 3.666172 -0.082824 0.064170 21 1 0 4.095259 0.623715 -0.660070 22 1 0 4.018587 0.230602 1.057083 23 1 0 4.086897 -1.072402 -0.142485 24 1 0 1.991006 -2.114069 -0.513613 25 1 0 -0.382139 -1.314408 -1.385565 26 1 0 -0.405585 -2.183240 0.137184 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0515508 0.7102823 0.6696866 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 526.9930003860 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= 1.67D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999827 0.018594 -0.000062 0.000078 Ang= 2.13 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) = -390.676780338 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000548286 -0.000908664 0.002415925 2 6 0.000771856 -0.000657089 -0.001435892 3 6 -0.000177228 0.000736085 0.000973003 4 6 -0.000718204 0.000076358 -0.001477591 5 6 0.000488399 -0.000700479 0.000486300 6 6 0.001089834 0.002092798 0.000178225 7 1 -0.000303869 -0.000086908 -0.000419653 8 6 0.000040478 -0.000801867 0.000630623 9 6 0.000599994 0.000009290 0.000414822 10 1 -0.000007661 0.000103795 -0.000368977 11 1 -0.000088667 0.000169670 -0.000013641 12 6 -0.000501994 -0.000271137 -0.001357461 13 1 -0.000179445 -0.000047625 0.000705757 14 1 0.000314369 -0.000326449 0.000567294 15 1 -0.000046212 0.000384224 0.000032633 16 1 -0.000317601 0.000212912 0.000010678 17 1 0.000002485 -0.000123963 -0.000365703 18 1 0.000521400 -0.000205405 0.000300790 19 1 0.000176031 0.000272966 0.000078456 20 6 -0.000965535 -0.000153557 -0.000599985 21 1 0.000450516 0.000193956 -0.000034286 22 1 0.000455837 -0.000192402 0.000105553 23 1 -0.000170860 0.000071030 -0.000296140 24 1 -0.000291480 0.000024018 -0.000163024 25 1 -0.000458149 0.000249609 -0.000531462 26 1 -0.000136008 -0.000121165 0.000163758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415925 RMS 0.000617367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820280 RMS 0.000301042 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= -3.70D-03 DEPred=-3.78D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8206D-01 Trust test= 9.79D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00516 0.00597 0.00626 0.00647 Eigenvalues --- 0.01103 0.01163 0.01224 0.01638 0.02838 Eigenvalues --- 0.02846 0.02916 0.03017 0.03936 0.04088 Eigenvalues --- 0.04950 0.05270 0.05385 0.05722 0.06065 Eigenvalues --- 0.06989 0.07004 0.07060 0.07143 0.08000 Eigenvalues --- 0.08194 0.09398 0.09497 0.09926 0.11917 Eigenvalues --- 0.14817 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16115 Eigenvalues --- 0.18330 0.19524 0.23131 0.24965 0.24998 Eigenvalues --- 0.25010 0.27834 0.28004 0.28144 0.30332 Eigenvalues --- 0.30527 0.31110 0.31290 0.31419 0.31845 Eigenvalues --- 0.31922 0.31986 0.32011 0.32036 0.32092 Eigenvalues --- 0.32176 0.32222 0.32226 0.32230 0.32280 Eigenvalues --- 0.32315 0.32896 0.33387 0.33519 0.34149 Eigenvalues --- 0.54254 0.56487 RFO step: Lambda=-2.02770606D-04 EMin= 5.00882597D-03 Quartic linear search produced a step of 0.01802. Iteration 1 RMS(Cart)= 0.03044703 RMS(Int)= 0.00024858 Iteration 2 RMS(Cart)= 0.00045793 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85873 -0.00182 0.00021 -0.00574 -0.00553 2.85319 R2 2.91664 0.00107 0.00021 0.00443 0.00464 2.92129 R3 2.08178 0.00007 -0.00042 0.00030 -0.00012 2.08166 R4 2.07524 -0.00003 -0.00060 0.00003 -0.00057 2.07467 R5 2.53200 -0.00027 -0.00011 -0.00075 -0.00087 2.53113 R6 2.05995 0.00019 -0.00044 0.00067 0.00022 2.06018 R7 2.86296 0.00036 0.00018 0.00040 0.00057 2.86353 R8 2.85066 -0.00082 -0.00002 -0.00264 -0.00266 2.84801 R9 2.90438 -0.00065 0.00004 -0.00250 -0.00245 2.90193 R10 2.08251 0.00006 -0.00045 0.00030 -0.00015 2.08236 R11 2.07801 -0.00003 -0.00054 0.00003 -0.00051 2.07751 R12 2.91232 -0.00017 0.00022 -0.00003 0.00020 2.91251 R13 2.07409 -0.00024 -0.00064 -0.00063 -0.00127 2.07282 R14 2.07553 0.00016 -0.00060 0.00063 0.00003 2.07557 R15 2.07847 -0.00021 -0.00059 -0.00052 -0.00112 2.07735 R16 2.87427 -0.00053 0.00008 -0.00178 -0.00171 2.87256 R17 2.52740 0.00018 -0.00020 0.00036 0.00016 2.52756 R18 2.85520 0.00023 0.00001 0.00074 0.00076 2.85595 R19 2.05413 0.00036 -0.00049 0.00120 0.00071 2.05484 R20 2.05502 0.00016 -0.00048 0.00059 0.00011 2.05513 R21 2.07417 0.00004 -0.00052 0.00025 -0.00027 2.07390 R22 2.07429 0.00015 -0.00051 0.00060 0.00010 2.07439 R23 2.06848 -0.00002 -0.00065 0.00007 -0.00057 2.06791 R24 2.07684 0.00004 -0.00049 0.00024 -0.00026 2.07658 R25 2.07724 0.00010 -0.00049 0.00042 -0.00007 2.07717 R26 2.06921 0.00006 -0.00063 0.00034 -0.00030 2.06891 A1 1.96064 -0.00022 0.00013 0.00179 0.00191 1.96255 A2 1.90481 0.00029 0.00059 0.00408 0.00468 1.90948 A3 1.92083 -0.00007 0.00023 -0.00313 -0.00290 1.91794 A4 1.92179 0.00003 -0.00041 0.00081 0.00039 1.92218 A5 1.90747 0.00024 0.00004 0.00019 0.00023 1.90770 A6 1.84476 -0.00027 -0.00062 -0.00412 -0.00474 1.84002 A7 2.17231 0.00028 0.00019 0.00158 0.00173 2.17405 A8 2.03438 -0.00043 -0.00002 -0.00261 -0.00264 2.03174 A9 2.07649 0.00015 -0.00017 0.00106 0.00088 2.07737 A10 2.12056 -0.00004 -0.00016 -0.00089 -0.00107 2.11949 A11 2.13634 -0.00038 0.00013 -0.00111 -0.00098 2.13536 A12 2.02613 0.00042 0.00003 0.00215 0.00217 2.02830 A13 1.97230 0.00005 0.00011 0.00054 0.00064 1.97294 A14 1.90019 0.00011 0.00034 0.00302 0.00335 1.90354 A15 1.91137 -0.00002 -0.00001 -0.00063 -0.00064 1.91073 A16 1.91763 0.00009 -0.00012 0.00225 0.00212 1.91975 A17 1.91548 0.00003 0.00025 -0.00070 -0.00044 1.91504 A18 1.84231 -0.00029 -0.00062 -0.00482 -0.00544 1.83687 A19 1.93562 -0.00047 0.00025 -0.00057 -0.00031 1.93531 A20 1.92080 0.00016 0.00013 -0.00057 -0.00046 1.92035 A21 1.89959 0.00039 -0.00010 0.00409 0.00398 1.90357 A22 1.93048 -0.00001 -0.00003 -0.00322 -0.00326 1.92722 A23 1.91140 0.00001 -0.00002 -0.00011 -0.00014 1.91126 A24 1.86432 -0.00006 -0.00024 0.00056 0.00032 1.86465 A25 1.90298 0.00006 -0.00007 0.00010 -0.00001 1.90297 A26 1.86252 0.00007 -0.00024 0.00503 0.00479 1.86731 A27 1.95991 0.00010 0.00027 -0.00360 -0.00336 1.95655 A28 1.86574 0.00025 0.00007 0.00569 0.00576 1.87151 A29 1.99309 -0.00056 0.00020 -0.00840 -0.00822 1.98487 A30 1.87240 0.00014 -0.00028 0.00267 0.00241 1.87481 A31 2.10888 -0.00020 -0.00006 -0.00078 -0.00084 2.10804 A32 2.06050 -0.00012 -0.00006 -0.00044 -0.00051 2.05999 A33 2.11371 0.00032 0.00012 0.00130 0.00141 2.11512 A34 2.12536 0.00013 0.00007 0.00081 0.00088 2.12624 A35 2.12460 0.00002 0.00003 0.00009 0.00012 2.12472 A36 2.03322 -0.00015 -0.00010 -0.00089 -0.00099 2.03223 A37 1.94887 -0.00045 0.00033 -0.00412 -0.00379 1.94507 A38 1.95168 0.00014 0.00025 0.00023 0.00047 1.95215 A39 1.94103 -0.00027 -0.00038 0.00013 -0.00024 1.94079 A40 1.86482 -0.00036 -0.00056 -0.00537 -0.00595 1.85887 A41 1.87626 0.00057 0.00019 0.00470 0.00489 1.88114 A42 1.87705 0.00041 0.00016 0.00471 0.00486 1.88191 A43 1.94298 -0.00009 0.00035 -0.00117 -0.00082 1.94217 A44 1.93912 0.00010 0.00033 -0.00000 0.00033 1.93945 A45 1.95303 -0.00033 -0.00025 -0.00098 -0.00123 1.95180 A46 1.86165 -0.00034 -0.00057 -0.00400 -0.00458 1.85708 A47 1.88243 0.00039 0.00008 0.00348 0.00356 1.88599 A48 1.88071 0.00028 0.00003 0.00275 0.00278 1.88349 D1 -0.27953 0.00011 0.00032 0.01547 0.01579 -0.26375 D2 2.86479 -0.00002 0.00014 0.00411 0.00424 2.86904 D3 1.85701 0.00021 0.00031 0.02060 0.02091 1.87791 D4 -1.28185 0.00008 0.00012 0.00924 0.00937 -1.27248 D5 -2.40917 0.00001 0.00002 0.01622 0.01624 -2.39293 D6 0.73516 -0.00012 -0.00017 0.00486 0.00470 0.73986 D7 0.79973 0.00030 -0.00053 -0.00880 -0.00933 0.79040 D8 -1.20965 -0.00006 -0.00045 -0.01812 -0.01858 -1.22823 D9 3.02661 -0.00032 -0.00012 -0.02248 -0.02260 3.00401 D10 -1.32718 0.00005 -0.00109 -0.01584 -0.01693 -1.34410 D11 2.94663 -0.00030 -0.00102 -0.02516 -0.02618 2.92046 D12 0.89971 -0.00057 -0.00068 -0.02952 -0.03020 0.86951 D13 2.93694 0.00023 -0.00012 -0.01145 -0.01156 2.92538 D14 0.92756 -0.00013 -0.00004 -0.02077 -0.02082 0.90675 D15 -1.11936 -0.00039 0.00029 -0.02513 -0.02484 -1.14420 D16 -0.00652 -0.00020 -0.00020 -0.01342 -0.01362 -0.02014 D17 3.11495 -0.00007 0.00001 -0.00372 -0.00372 3.11123 D18 3.13227 -0.00007 -0.00001 -0.00181 -0.00180 3.13047 D19 -0.02944 0.00006 0.00020 0.00789 0.00809 -0.02135 D20 -0.25674 0.00002 0.00014 0.00391 0.00405 -0.25270 D21 1.87904 0.00026 0.00030 0.00932 0.00963 1.88867 D22 -2.39788 -0.00003 -0.00025 0.00490 0.00464 -2.39324 D23 2.90377 -0.00009 -0.00006 -0.00517 -0.00524 2.89853 D24 -1.24364 0.00014 0.00010 0.00024 0.00034 -1.24330 D25 0.76263 -0.00015 -0.00045 -0.00419 -0.00464 0.75799 D26 2.09994 0.00012 0.00000 -0.00561 -0.00561 2.09433 D27 -2.11106 -0.00029 -0.00027 -0.01141 -0.01168 -2.12273 D28 -0.00801 -0.00009 -0.00017 -0.00857 -0.00874 -0.01675 D29 -1.06075 0.00024 0.00020 0.00357 0.00377 -1.05699 D30 1.01143 -0.00017 -0.00007 -0.00223 -0.00230 1.00913 D31 3.11448 0.00003 0.00002 0.00061 0.00063 3.11512 D32 0.79870 0.00011 -0.00015 0.00211 0.00196 0.80066 D33 2.94054 -0.00010 0.00006 -0.00276 -0.00270 2.93784 D34 -1.30511 0.00014 -0.00021 -0.00003 -0.00025 -1.30536 D35 -1.32730 -0.00014 -0.00058 -0.00377 -0.00435 -1.33165 D36 0.81454 -0.00035 -0.00037 -0.00864 -0.00901 0.80553 D37 2.85207 -0.00010 -0.00064 -0.00592 -0.00656 2.84551 D38 2.93755 0.00014 0.00009 0.00116 0.00125 2.93880 D39 -1.20380 -0.00007 0.00030 -0.00371 -0.00341 -1.20721 D40 0.83373 0.00018 0.00003 -0.00098 -0.00096 0.83278 D41 -1.07705 -0.00024 0.00045 0.00172 0.00217 -1.07487 D42 0.93025 0.00001 0.00018 0.01062 0.01081 0.94106 D43 2.99813 0.00002 -0.00000 0.01284 0.01283 3.01096 D44 3.06992 -0.00012 0.00015 0.00507 0.00521 3.07513 D45 -1.20597 0.00013 -0.00013 0.01397 0.01385 -1.19213 D46 0.86191 0.00014 -0.00031 0.01619 0.01587 0.87777 D47 1.01974 -0.00005 0.00047 0.00637 0.00684 1.02658 D48 3.02704 0.00020 0.00019 0.01527 0.01547 3.04251 D49 -1.18826 0.00021 0.00001 0.01749 0.01749 -1.17077 D50 1.82332 0.00046 0.00041 0.05432 0.05471 1.87802 D51 -1.30361 0.00039 0.00027 0.04848 0.04874 -1.25487 D52 -2.28180 0.00016 0.00070 0.04465 0.04536 -2.23644 D53 0.87446 0.00009 0.00056 0.03881 0.03939 0.91385 D54 -0.21771 0.00023 0.00072 0.04855 0.04927 -0.16844 D55 2.93855 0.00016 0.00059 0.04272 0.04330 2.98185 D56 -3.11795 -0.00004 0.00024 -0.00320 -0.00297 -3.12092 D57 0.02681 -0.00010 0.00034 -0.00562 -0.00528 0.02153 D58 0.00853 0.00003 0.00038 0.00280 0.00317 0.01170 D59 -3.12990 -0.00003 0.00048 0.00038 0.00086 -3.12903 D60 -1.12323 0.00032 0.00020 0.00531 0.00551 -1.11773 D61 0.96533 -0.00035 -0.00012 -0.00422 -0.00433 0.96100 D62 3.06410 0.00009 -0.00000 0.00203 0.00203 3.06613 D63 2.03306 0.00025 0.00007 -0.00053 -0.00047 2.03260 D64 -2.16155 -0.00041 -0.00025 -0.01006 -0.01031 -2.17186 D65 -0.06278 0.00002 -0.00014 -0.00380 -0.00394 -0.06673 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.135791 0.001800 NO RMS Displacement 0.030448 0.001200 NO Predicted change in Energy=-1.058572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005440 -0.010508 0.005130 2 6 0 0.005543 -0.033912 1.514753 3 6 0 1.113093 0.000228 2.267216 4 6 0 2.492639 0.041394 1.641640 5 6 0 2.485926 -0.313574 0.147610 6 6 0 1.352929 0.428178 -0.588275 7 1 0 1.468518 1.499100 -0.368728 8 6 0 1.396162 0.266142 -2.099091 9 6 0 1.359393 1.334181 -2.903399 10 1 0 1.370268 1.237069 -3.986374 11 1 0 1.317795 2.346596 -2.508433 12 6 0 1.470064 -1.134764 -2.661271 13 1 0 2.404225 -1.633772 -2.373609 14 1 0 0.652221 -1.766914 -2.291807 15 1 0 1.418890 -1.125708 -3.754326 16 1 0 3.457010 -0.070271 -0.300679 17 1 0 2.347088 -1.397474 0.036978 18 1 0 2.924738 1.044357 1.788663 19 1 0 3.161060 -0.643493 2.182708 20 6 0 1.064527 0.013097 3.773478 21 1 0 1.584890 -0.857334 4.196690 22 1 0 1.567578 0.902581 4.178425 23 1 0 0.035652 0.008426 4.147683 24 1 0 -0.966802 -0.073489 2.006195 25 1 0 -0.280800 -1.007307 -0.374371 26 1 0 -0.792980 0.665801 -0.352218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509844 0.000000 3 C 2.523542 1.339416 0.000000 4 C 2.986847 2.491469 1.515317 0.000000 5 C 2.513772 2.845978 2.544774 1.535634 0.000000 6 C 1.545879 2.540020 2.897325 2.533981 1.541235 7 H 2.142718 2.835123 3.053055 2.686133 2.141848 8 C 2.543377 3.883776 4.383546 3.904592 2.563458 9 C 3.482887 4.819197 5.345593 4.859313 3.645934 10 H 4.402400 5.808637 6.379914 5.862073 4.554011 11 H 3.691190 4.855393 5.324863 4.890533 3.936445 12 C 3.248192 4.560249 5.070071 4.576466 3.097763 13 H 3.754979 4.840721 5.086672 4.351577 2.847129 14 H 2.965367 4.232185 4.911201 4.704160 3.380152 15 H 4.172038 5.563521 6.133533 5.624190 4.125922 16 H 3.476442 3.899967 3.477500 2.171425 1.096889 17 H 2.731130 3.086414 2.906936 2.160201 1.098342 18 H 3.588827 3.124003 2.145058 1.101935 2.174762 19 H 3.894770 3.282536 2.148415 1.099368 2.169395 20 C 3.917376 2.495095 1.507099 2.566133 3.908197 21 H 4.562394 3.219495 2.163533 2.856572 4.183610 22 H 4.552418 3.226782 2.161831 2.834194 4.309276 23 H 4.142800 2.633443 2.167279 3.509718 4.701926 24 H 2.220911 1.090200 2.097506 3.480493 3.928525 25 H 1.101568 2.144359 3.152150 3.585531 2.899741 26 H 1.097867 2.147747 3.307195 3.893667 3.458356 6 7 8 9 10 6 C 0.000000 7 H 1.099289 0.000000 8 C 1.520095 2.125930 0.000000 9 C 2.486098 2.542374 1.337525 0.000000 10 H 3.493091 3.628454 2.122548 1.087374 0.000000 11 H 2.714510 2.306361 2.121790 1.087526 1.848814 12 C 2.598811 3.491847 1.511305 2.483257 2.718722 13 H 2.923060 3.835360 2.168230 3.190784 3.451349 14 H 2.865562 3.877038 2.173455 3.238971 3.522934 15 H 3.527435 4.284199 2.162769 2.603588 2.374643 16 H 2.181358 2.534099 2.755821 3.625829 4.432604 17 H 2.170783 3.053953 2.869611 4.133195 4.907378 18 H 2.915493 2.642292 4.249329 4.954771 5.983693 19 H 3.477954 3.737008 4.719756 5.746798 6.693357 20 C 4.390940 4.419195 5.887366 6.812701 7.861736 21 H 4.960065 5.139005 6.398021 7.434034 8.449564 22 H 4.795056 4.587183 6.312023 7.098017 8.174029 23 H 4.933630 4.967210 6.398405 7.295730 8.333885 24 H 3.516262 3.747543 4.748929 5.612204 6.564324 25 H 2.185279 3.056505 2.721862 3.816908 4.561778 26 H 2.171892 2.410194 2.829070 3.404111 4.267679 11 12 13 14 15 11 H 0.000000 12 C 3.488038 0.000000 13 H 4.128176 1.097458 0.000000 14 H 4.172635 1.097718 1.758959 0.000000 15 H 3.690443 1.094291 1.770705 1.771409 0.000000 16 H 3.910456 3.263969 2.801773 3.835366 4.146753 17 H 4.642911 2.849339 2.422814 2.903842 3.912722 18 H 4.768976 5.163967 4.976728 5.451406 6.140155 19 H 5.860465 5.154119 4.723714 5.251441 6.206131 20 C 6.706099 6.548896 6.503356 6.334518 7.621699 21 H 7.436073 6.864531 6.666558 6.617991 7.957276 22 H 6.845556 7.137346 7.075465 7.058894 8.189298 23 H 7.170411 7.051685 7.129810 6.708131 8.101935 24 H 5.608748 5.371207 5.742908 4.895074 6.323156 25 H 4.284669 2.882998 3.405696 2.263646 3.785111 26 H 3.453941 3.700693 4.426757 3.430556 4.435788 16 17 18 19 20 16 H 0.000000 17 H 1.762785 0.000000 18 H 2.427151 3.060168 0.000000 19 H 2.565810 2.415615 1.749273 0.000000 20 C 4.725429 4.194771 2.909188 2.712399 0.000000 21 H 4.934636 4.263321 3.348166 2.566353 1.098880 22 H 4.957698 4.800987 2.751898 2.985367 1.099193 23 H 5.612469 4.921096 3.871039 3.748906 1.094821 24 H 4.989168 4.075859 4.054749 4.170768 2.693898 25 H 3.854178 2.688351 4.377616 4.303186 4.478368 26 H 4.313569 3.777380 4.306752 4.875913 4.571403 21 22 23 24 25 21 H 0.000000 22 H 1.760095 0.000000 23 H 1.775410 1.774050 0.000000 24 H 3.453088 3.477697 2.365924 0.000000 25 H 4.939422 5.271823 4.645517 2.647586 0.000000 26 H 5.354136 5.114198 4.622540 2.477675 1.749889 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 -0.053417 -1.276172 -0.249748 2 6 0 1.454418 -1.203130 -0.222807 3 6 0 2.157101 -0.086208 0.006885 4 6 0 1.471531 1.244616 0.241594 5 6 0 -0.011234 1.235564 -0.157776 6 6 0 -0.716111 -0.027166 0.375203 7 1 0 -0.529249 -0.072049 1.457563 8 6 0 -2.222741 -0.017747 0.173540 9 6 0 -3.051768 -0.252252 1.196621 10 1 0 -4.131358 -0.268331 1.067741 11 1 0 -2.681406 -0.436316 2.202436 12 6 0 -2.751563 0.252467 -1.216199 13 1 0 -2.491944 1.263615 -1.554714 14 1 0 -2.330981 -0.441504 -1.955455 15 1 0 -3.841251 0.158157 -1.250205 16 1 0 -0.507228 2.138527 0.218803 17 1 0 -0.087981 1.263754 -1.253071 18 1 0 1.573996 1.519924 1.303652 19 1 0 2.000498 2.032392 -0.313576 20 6 0 3.663230 -0.077739 0.060292 21 1 0 4.085649 0.588359 -0.704831 22 1 0 4.023123 0.295342 1.029576 23 1 0 4.081629 -1.077929 -0.092011 24 1 0 1.988352 -2.137523 -0.397046 25 1 0 -0.395009 -1.406767 -1.288840 26 1 0 -0.393519 -2.173045 0.284350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0518514 0.7107827 0.6720448 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 527.2604825784 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= 1.65D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999345 0.036165 0.000919 0.000112 Ang= 4.15 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) = -390.676898529 A.U. after 10 cycles NFock= 10 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 0.000197261 -0.000297380 0.000984037 2 6 0.000131467 0.000018898 -0.000706318 3 6 0.000327355 0.000118113 0.000445501 4 6 -0.000411797 -0.000115138 -0.000497072 5 6 0.000227847 0.000071346 0.000455474 6 6 -0.000257983 -0.000137290 -0.000230882 7 1 -0.000152860 -0.000067094 -0.000063117 8 6 -0.000046883 -0.000015483 0.000179020 9 6 0.000295300 -0.000129665 -0.000044656 10 1 0.000098888 0.000051562 -0.000155108 11 1 -0.000090153 0.000094700 0.000008369 12 6 -0.000247841 -0.000013533 -0.000400241 13 1 0.000156356 -0.000053775 0.000048255 14 1 0.000062299 -0.000055556 -0.000055904 15 1 0.000010880 0.000075833 0.000002053 16 1 0.000105461 0.000119575 -0.000195628 17 1 -0.000092111 0.000040394 0.000027242 18 1 0.000109257 0.000103378 0.000023755 19 1 0.000146654 -0.000138765 0.000230193 20 6 -0.000275410 0.000024852 -0.000205997 21 1 0.000132315 -0.000132382 0.000075127 22 1 0.000140453 0.000103477 0.000102595 23 1 -0.000061203 0.000030417 0.000004787 24 1 -0.000162765 -0.000137167 0.000053109 25 1 -0.000132634 0.000155673 0.000021230 26 1 -0.000210152 0.000285010 -0.000105824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984037 RMS 0.000223091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734443 RMS 0.000151130 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= -1.18D-04 DEPred=-1.06D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3814D-01 Trust test= 1.12D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00419 0.00502 0.00591 0.00626 0.00647 Eigenvalues --- 0.01077 0.01155 0.01223 0.01668 0.02838 Eigenvalues --- 0.02847 0.02925 0.03207 0.04041 0.04246 Eigenvalues --- 0.04929 0.05238 0.05382 0.05724 0.06038 Eigenvalues --- 0.06984 0.07003 0.07112 0.07150 0.07973 Eigenvalues --- 0.08137 0.09419 0.09505 0.09931 0.11926 Eigenvalues --- 0.14638 0.15716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16119 Eigenvalues --- 0.18585 0.19546 0.22986 0.24854 0.25002 Eigenvalues --- 0.25620 0.27854 0.27929 0.28123 0.30157 Eigenvalues --- 0.30931 0.31076 0.31324 0.31484 0.31859 Eigenvalues --- 0.31932 0.32010 0.32028 0.32060 0.32150 Eigenvalues --- 0.32205 0.32221 0.32229 0.32280 0.32287 Eigenvalues --- 0.32720 0.32910 0.33409 0.33520 0.34103 Eigenvalues --- 0.54385 0.56492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.04152630D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39270 -0.39270 Iteration 1 RMS(Cart)= 0.01280965 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00009807 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85319 -0.00039 -0.00217 -0.00001 -0.00219 2.85100 R2 2.92129 0.00025 0.00182 -0.00009 0.00173 2.92302 R3 2.08166 -0.00011 -0.00005 -0.00046 -0.00051 2.08116 R4 2.07467 0.00036 -0.00022 0.00125 0.00103 2.07570 R5 2.53113 0.00023 -0.00034 0.00070 0.00035 2.53148 R6 2.06018 0.00017 0.00009 0.00044 0.00053 2.06071 R7 2.86353 -0.00008 0.00022 -0.00035 -0.00013 2.86341 R8 2.84801 -0.00002 -0.00104 0.00049 -0.00055 2.84745 R9 2.90193 -0.00009 -0.00096 -0.00002 -0.00098 2.90094 R10 2.08236 0.00014 -0.00006 0.00043 0.00037 2.08272 R11 2.07751 0.00029 -0.00020 0.00100 0.00080 2.07831 R12 2.91251 0.00019 0.00008 0.00073 0.00081 2.91332 R13 2.07282 0.00020 -0.00050 0.00084 0.00034 2.07316 R14 2.07557 -0.00003 0.00001 -0.00025 -0.00023 2.07533 R15 2.07735 -0.00009 -0.00044 -0.00022 -0.00065 2.07670 R16 2.87256 0.00043 -0.00067 0.00195 0.00128 2.87384 R17 2.52756 0.00012 0.00006 0.00016 0.00022 2.52778 R18 2.85595 0.00019 0.00030 0.00054 0.00083 2.85679 R19 2.05484 0.00015 0.00028 0.00025 0.00053 2.05537 R20 2.05513 0.00009 0.00004 0.00019 0.00023 2.05536 R21 2.07390 0.00017 -0.00011 0.00054 0.00044 2.07433 R22 2.07439 -0.00003 0.00004 -0.00025 -0.00021 2.07418 R23 2.06791 -0.00000 -0.00023 -0.00002 -0.00025 2.06766 R24 2.07658 0.00020 -0.00010 0.00063 0.00053 2.07711 R25 2.07717 0.00019 -0.00003 0.00055 0.00053 2.07770 R26 2.06891 0.00006 -0.00012 0.00014 0.00002 2.06893 A1 1.96255 0.00009 0.00075 0.00000 0.00074 1.96330 A2 1.90948 -0.00008 0.00184 -0.00027 0.00157 1.91105 A3 1.91794 0.00002 -0.00114 -0.00015 -0.00128 1.91666 A4 1.92218 0.00007 0.00015 0.00118 0.00133 1.92350 A5 1.90770 -0.00008 0.00009 -0.00109 -0.00099 1.90671 A6 1.84002 -0.00002 -0.00186 0.00035 -0.00152 1.83850 A7 2.17405 0.00016 0.00068 0.00091 0.00157 2.17562 A8 2.03174 -0.00011 -0.00104 -0.00025 -0.00129 2.03045 A9 2.07737 -0.00005 0.00035 -0.00064 -0.00029 2.07707 A10 2.11949 -0.00020 -0.00042 -0.00044 -0.00087 2.11861 A11 2.13536 -0.00000 -0.00038 0.00012 -0.00027 2.13509 A12 2.02830 0.00020 0.00085 0.00031 0.00116 2.02947 A13 1.97294 0.00014 0.00025 0.00029 0.00054 1.97348 A14 1.90354 -0.00004 0.00132 -0.00034 0.00098 1.90452 A15 1.91073 -0.00008 -0.00025 -0.00067 -0.00092 1.90981 A16 1.91975 -0.00007 0.00083 -0.00058 0.00025 1.92000 A17 1.91504 0.00006 -0.00017 0.00083 0.00066 1.91569 A18 1.83687 -0.00001 -0.00213 0.00046 -0.00167 1.83520 A19 1.93531 0.00008 -0.00012 0.00072 0.00061 1.93592 A20 1.92035 0.00001 -0.00018 0.00110 0.00092 1.92126 A21 1.90357 0.00002 0.00156 -0.00119 0.00037 1.90394 A22 1.92722 -0.00009 -0.00128 -0.00057 -0.00185 1.92537 A23 1.91126 -0.00008 -0.00006 -0.00073 -0.00079 1.91047 A24 1.86465 0.00005 0.00013 0.00064 0.00076 1.86541 A25 1.90297 -0.00016 -0.00000 0.00100 0.00097 1.90394 A26 1.86731 -0.00015 0.00188 -0.00411 -0.00223 1.86508 A27 1.95655 0.00056 -0.00132 0.00689 0.00557 1.96212 A28 1.87151 0.00008 0.00226 -0.00293 -0.00067 1.87084 A29 1.98487 -0.00019 -0.00323 0.00175 -0.00149 1.98337 A30 1.87481 -0.00016 0.00095 -0.00354 -0.00258 1.87223 A31 2.10804 -0.00020 -0.00033 -0.00070 -0.00105 2.10699 A32 2.05999 0.00073 -0.00020 0.00340 0.00318 2.06317 A33 2.11512 -0.00053 0.00055 -0.00263 -0.00210 2.11303 A34 2.12624 0.00006 0.00035 0.00028 0.00062 2.12686 A35 2.12472 -0.00000 0.00005 -0.00005 -0.00000 2.12472 A36 2.03223 -0.00006 -0.00039 -0.00023 -0.00062 2.03161 A37 1.94507 -0.00005 -0.00149 0.00045 -0.00105 1.94403 A38 1.95215 0.00018 0.00019 0.00142 0.00160 1.95375 A39 1.94079 -0.00013 -0.00010 -0.00108 -0.00117 1.93961 A40 1.85887 -0.00003 -0.00234 0.00116 -0.00118 1.85770 A41 1.88114 0.00004 0.00192 -0.00113 0.00079 1.88193 A42 1.88191 -0.00000 0.00191 -0.00086 0.00105 1.88296 A43 1.94217 -0.00001 -0.00032 0.00009 -0.00023 1.94193 A44 1.93945 0.00004 0.00013 0.00024 0.00037 1.93982 A45 1.95180 -0.00001 -0.00048 0.00025 -0.00023 1.95157 A46 1.85708 -0.00006 -0.00180 0.00019 -0.00161 1.85547 A47 1.88599 0.00003 0.00140 -0.00038 0.00102 1.88701 A48 1.88349 0.00000 0.00109 -0.00043 0.00067 1.88415 D1 -0.26375 -0.00003 0.00620 0.00184 0.00804 -0.25571 D2 2.86904 0.00001 0.00167 0.00443 0.00609 2.87513 D3 1.87791 0.00006 0.00821 0.00316 0.01137 1.88928 D4 -1.27248 0.00010 0.00368 0.00575 0.00943 -1.26306 D5 -2.39293 0.00000 0.00638 0.00334 0.00971 -2.38321 D6 0.73986 0.00004 0.00185 0.00592 0.00777 0.74763 D7 0.79040 -0.00009 -0.00366 -0.00292 -0.00659 0.78382 D8 -1.22823 -0.00003 -0.00730 0.00219 -0.00511 -1.23334 D9 3.00401 -0.00005 -0.00888 0.00519 -0.00368 3.00034 D10 -1.34410 -0.00010 -0.00665 -0.00343 -0.01008 -1.35418 D11 2.92046 -0.00003 -0.01028 0.00168 -0.00860 2.91185 D12 0.86951 -0.00006 -0.01186 0.00469 -0.00717 0.86234 D13 2.92538 -0.00007 -0.00454 -0.00389 -0.00843 2.91695 D14 0.90675 -0.00000 -0.00817 0.00123 -0.00695 0.89980 D15 -1.14420 -0.00003 -0.00975 0.00423 -0.00552 -1.14972 D16 -0.02014 -0.00002 -0.00535 -0.00016 -0.00551 -0.02565 D17 3.11123 -0.00000 -0.00146 -0.00053 -0.00200 3.10922 D18 3.13047 -0.00006 -0.00071 -0.00281 -0.00351 3.12696 D19 -0.02135 -0.00004 0.00318 -0.00318 -0.00001 -0.02135 D20 -0.25270 0.00005 0.00159 -0.00040 0.00119 -0.25151 D21 1.88867 0.00003 0.00378 -0.00118 0.00260 1.89126 D22 -2.39324 -0.00005 0.00182 -0.00118 0.00064 -2.39260 D23 2.89853 0.00004 -0.00206 -0.00005 -0.00211 2.89642 D24 -1.24330 0.00002 0.00013 -0.00083 -0.00070 -1.24400 D25 0.75799 -0.00006 -0.00182 -0.00083 -0.00266 0.75533 D26 2.09433 0.00000 -0.00220 -0.00226 -0.00446 2.08987 D27 -2.12273 -0.00005 -0.00459 -0.00180 -0.00639 -2.12912 D28 -0.01675 -0.00002 -0.00343 -0.00201 -0.00544 -0.02219 D29 -1.05699 0.00001 0.00148 -0.00261 -0.00113 -1.05812 D30 1.00913 -0.00004 -0.00090 -0.00216 -0.00306 1.00607 D31 3.11512 -0.00001 0.00025 -0.00236 -0.00212 3.11300 D32 0.80066 -0.00003 0.00077 -0.00079 -0.00002 0.80064 D33 2.93784 -0.00009 -0.00106 -0.00027 -0.00133 2.93651 D34 -1.30536 -0.00000 -0.00010 0.00044 0.00034 -1.30502 D35 -1.33165 -0.00003 -0.00171 -0.00014 -0.00185 -1.33351 D36 0.80553 -0.00008 -0.00354 0.00038 -0.00316 0.80237 D37 2.84551 0.00000 -0.00258 0.00109 -0.00149 2.84402 D38 2.93880 -0.00000 0.00049 -0.00084 -0.00035 2.93845 D39 -1.20721 -0.00006 -0.00134 -0.00032 -0.00166 -1.20886 D40 0.83278 0.00003 -0.00038 0.00039 0.00001 0.83279 D41 -1.07487 0.00017 0.00085 0.00225 0.00311 -1.07176 D42 0.94106 -0.00005 0.00424 -0.00362 0.00063 0.94169 D43 3.01096 -0.00031 0.00504 -0.00895 -0.00391 3.00705 D44 3.07513 0.00016 0.00205 0.00076 0.00280 3.07793 D45 -1.19213 -0.00005 0.00544 -0.00512 0.00032 -1.19181 D46 0.87777 -0.00031 0.00623 -0.01045 -0.00422 0.87356 D47 1.02658 0.00020 0.00269 0.00075 0.00344 1.03002 D48 3.04251 -0.00002 0.00608 -0.00512 0.00095 3.04347 D49 -1.17077 -0.00028 0.00687 -0.01045 -0.00358 -1.17436 D50 1.87802 0.00010 0.02148 0.00378 0.02527 1.90329 D51 -1.25487 -0.00002 0.01914 -0.00651 0.01262 -1.24225 D52 -2.23644 0.00019 0.01781 0.01208 0.02990 -2.20654 D53 0.91385 0.00007 0.01547 0.00180 0.01726 0.93111 D54 -0.16844 0.00007 0.01935 0.00710 0.02646 -0.14197 D55 2.98185 -0.00005 0.01701 -0.00318 0.01382 2.99567 D56 -3.12092 -0.00015 -0.00116 -0.00875 -0.00990 -3.13082 D57 0.02153 -0.00014 -0.00207 -0.00776 -0.00982 0.01171 D58 0.01170 -0.00002 0.00125 0.00190 0.00313 0.01484 D59 -3.12903 -0.00001 0.00034 0.00288 0.00321 -3.12582 D60 -1.11773 0.00002 0.00216 0.00396 0.00613 -1.11160 D61 0.96100 0.00006 -0.00170 0.00669 0.00500 0.96600 D62 3.06613 0.00009 0.00080 0.00583 0.00663 3.07276 D63 2.03260 -0.00010 -0.00018 -0.00638 -0.00657 2.02603 D64 -2.17186 -0.00006 -0.00405 -0.00365 -0.00770 -2.17956 D65 -0.06673 -0.00003 -0.00155 -0.00451 -0.00606 -0.07279 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.064800 0.001800 NO RMS Displacement 0.012813 0.001200 NO Predicted change in Energy=-2.030908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010571 -0.018176 0.009955 2 6 0 0.005479 -0.043768 1.518338 3 6 0 1.113983 0.000967 2.269172 4 6 0 2.491660 0.050716 1.640275 5 6 0 2.484760 -0.306868 0.147406 6 6 0 1.345021 0.425148 -0.588712 7 1 0 1.453991 1.496952 -0.371836 8 6 0 1.392356 0.263232 -2.100098 9 6 0 1.381267 1.333292 -2.902680 10 1 0 1.404558 1.238712 -3.985963 11 1 0 1.349301 2.345575 -2.506144 12 6 0 1.457336 -1.136623 -2.667158 13 1 0 2.384306 -1.645267 -2.372317 14 1 0 0.631199 -1.763519 -2.307660 15 1 0 1.416656 -1.121618 -3.760459 16 1 0 3.452607 -0.056429 -0.304378 17 1 0 2.353213 -1.391736 0.038578 18 1 0 2.918556 1.056427 1.785175 19 1 0 3.165837 -0.628498 2.182212 20 6 0 1.067258 0.013404 3.775203 21 1 0 1.592761 -0.854723 4.197520 22 1 0 1.568042 0.904500 4.180170 23 1 0 0.038781 0.004451 4.150458 24 1 0 -0.965779 -0.092619 2.011715 25 1 0 -0.287687 -1.013410 -0.371590 26 1 0 -0.800706 0.658510 -0.342598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508685 0.000000 3 C 2.523698 1.339603 0.000000 4 C 2.987281 2.490962 1.515249 0.000000 5 C 2.515734 2.845262 2.544737 1.535113 0.000000 6 C 1.546793 2.540456 2.898415 2.534435 1.541662 7 H 2.141569 2.836330 3.054259 2.686438 2.141464 8 C 2.549455 3.887256 4.385978 3.904360 2.563130 9 C 3.499589 4.830579 5.347391 4.849372 3.634672 10 H 4.421506 5.822328 6.383037 5.852151 4.543170 11 H 3.710435 4.869423 5.325054 4.874849 3.919955 12 C 3.251555 4.562959 5.077338 4.586238 3.108997 13 H 3.749411 4.833302 5.085983 4.357611 2.854891 14 H 2.971436 4.241147 4.928883 4.726410 3.403655 15 H 4.179783 5.569459 6.140705 5.630091 4.132320 16 H 3.477625 3.899378 3.477875 2.171768 1.097067 17 H 2.734038 3.085217 2.907038 2.159924 1.098220 18 H 3.589702 3.125324 2.145864 1.102130 2.174635 19 H 3.896250 3.281844 2.147998 1.099792 2.169735 20 C 3.916606 2.494811 1.506807 2.566755 3.908043 21 H 4.561379 3.217938 2.163321 2.857855 4.183208 22 H 4.553465 3.228958 2.162048 2.834269 4.309405 23 H 4.140859 2.632772 2.166866 3.509953 4.701506 24 H 2.219235 1.090481 2.097726 3.480287 3.927820 25 H 1.101300 2.144290 3.157098 3.592316 2.907752 26 H 1.098412 2.146209 3.304503 3.891127 3.459240 6 7 8 9 10 6 C 0.000000 7 H 1.098942 0.000000 8 C 1.520772 2.124325 0.000000 9 C 2.486058 2.537173 1.337642 0.000000 10 H 3.493815 3.623678 2.123251 1.087653 0.000000 11 H 2.713780 2.299215 2.121999 1.087649 1.848800 12 C 2.602246 3.493456 1.511746 2.482284 2.717398 13 H 2.923692 3.839395 2.168049 3.187347 3.446897 14 H 2.873080 3.880087 2.174894 3.241433 3.525362 15 H 3.529532 4.282647 2.162220 2.600695 2.371109 16 H 2.180523 2.532195 2.751624 3.601798 4.407490 17 H 2.170486 3.053123 2.869861 4.125706 4.900625 18 H 2.917167 2.644184 4.248975 4.941244 5.969208 19 H 3.479017 3.737796 4.720022 5.734931 6.680940 20 C 4.392088 4.421359 5.889590 6.814311 7.864531 21 H 4.960590 5.140880 6.399217 7.432696 8.449099 22 H 4.798099 4.591815 6.315367 7.098275 8.174604 23 H 4.933861 4.968050 6.400671 7.301701 8.342067 24 H 3.517115 3.750112 4.753361 5.629665 6.585065 25 H 2.186853 3.055382 2.727655 3.833906 4.582514 26 H 2.172366 2.405722 2.838057 3.430795 4.298131 11 12 13 14 15 11 H 0.000000 12 C 3.487593 0.000000 13 H 4.125041 1.097689 0.000000 14 H 4.176090 1.097607 1.758280 0.000000 15 H 3.687719 1.094160 1.771297 1.771893 0.000000 16 H 3.878311 3.275768 2.818164 3.858451 4.150207 17 H 4.631516 2.861587 2.424388 2.934005 3.922089 18 H 4.747618 5.173770 4.986913 5.471325 6.144398 19 H 5.841712 5.166581 4.731632 5.279358 6.214350 20 C 6.706258 6.555817 6.502138 6.352072 7.628666 21 H 7.432381 6.871798 6.664402 6.638363 7.964400 22 H 6.843342 7.145932 7.078325 7.077283 8.196442 23 H 7.176954 7.056503 7.125282 6.721902 8.108586 24 H 5.631646 5.371525 5.731799 4.898902 6.328730 25 H 4.303351 2.886160 3.397307 2.270546 3.794855 26 H 3.485635 3.704704 4.423962 3.431915 4.446045 16 17 18 19 20 16 H 0.000000 17 H 1.763330 0.000000 18 H 2.426909 3.060019 0.000000 19 H 2.567612 2.416208 1.748645 0.000000 20 C 4.726283 4.194100 2.911257 2.711769 0.000000 21 H 4.935928 4.261862 3.351065 2.566556 1.099159 22 H 4.958441 4.800207 2.753720 2.982426 1.099471 23 H 5.612796 4.920721 3.872250 3.748746 1.094833 24 H 4.988761 4.073903 4.057054 4.169711 2.693394 25 H 3.861364 2.699208 4.383589 4.312412 4.481754 26 H 4.313151 3.781006 4.303332 4.874887 4.567465 21 22 23 24 25 21 H 0.000000 22 H 1.759483 0.000000 23 H 1.776302 1.774714 0.000000 24 H 3.450315 3.480905 2.364907 0.000000 25 H 4.943484 5.276422 4.646670 2.643446 0.000000 26 H 5.350815 5.111449 4.617368 2.476738 1.749098 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 -0.047607 -1.287413 -0.214705 2 6 0 1.458778 -1.207136 -0.192543 3 6 0 2.158776 -0.083111 0.010204 4 6 0 1.468844 1.251200 0.209170 5 6 0 -0.012871 1.227975 -0.191522 6 6 0 -0.716215 -0.022405 0.372908 7 1 0 -0.531204 -0.038002 1.456052 8 6 0 -2.223700 -0.016787 0.172401 9 6 0 -3.051517 -0.192570 1.208309 10 1 0 -4.132072 -0.201742 1.084597 11 1 0 -2.679388 -0.333262 2.220587 12 6 0 -2.757896 0.197612 -1.225470 13 1 0 -2.491489 1.191523 -1.607688 14 1 0 -2.346850 -0.529458 -1.937615 15 1 0 -3.848383 0.111064 -1.248605 16 1 0 -0.512906 2.138324 0.161726 17 1 0 -0.088653 1.227185 -1.287124 18 1 0 1.569640 1.556076 1.263486 19 1 0 1.997414 2.025569 -0.365729 20 6 0 3.664622 -0.069872 0.062336 21 1 0 4.084986 0.575576 -0.721781 22 1 0 4.024767 0.332979 1.019856 23 1 0 4.084857 -1.073281 -0.061085 24 1 0 1.995464 -2.144090 -0.344971 25 1 0 -0.391595 -1.454676 -1.247447 26 1 0 -0.381872 -2.168757 0.349217 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0514328 0.7096053 0.6715259 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 527.0827742843 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.016557 -0.000156 -0.000419 Ang= 1.90 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) = -390.676923025 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000374699 0.000001492 -0.000155982 2 6 -0.000006104 0.000108554 -0.000025892 3 6 0.000129474 -0.000062567 -0.000008830 4 6 -0.000039656 0.000025903 0.000046098 5 6 0.000068812 0.000032134 -0.000039487 6 6 -0.000677140 -0.000131788 -0.000142689 7 1 0.000004450 0.000125273 0.000049353 8 6 0.000404341 -0.000049526 0.000251899 9 6 0.000032627 0.000009118 -0.000072899 10 1 0.000001162 -0.000001605 0.000037840 11 1 -0.000062780 0.000022678 -0.000020400 12 6 -0.000156521 0.000063477 0.000169583 13 1 0.000096599 0.000005520 -0.000051852 14 1 -0.000099775 0.000023872 -0.000066299 15 1 0.000006941 -0.000041697 -0.000032317 16 1 0.000030599 0.000005151 -0.000053110 17 1 -0.000018262 -0.000075911 0.000035132 18 1 -0.000039948 0.000074140 -0.000040107 19 1 0.000003832 -0.000088159 0.000023880 20 6 0.000090238 0.000018866 0.000000541 21 1 -0.000048488 -0.000081866 0.000030925 22 1 -0.000042954 0.000053704 -0.000008732 23 1 0.000008618 0.000001950 0.000058873 24 1 -0.000004981 -0.000059027 0.000031200 25 1 -0.000033197 -0.000110094 0.000042917 26 1 -0.000022587 0.000130409 -0.000059642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677140 RMS 0.000121369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319041 RMS 0.000058856 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= -2.45D-05 DEPred=-2.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 8.4853D-01 2.0488D-01 Trust test= 1.21D+00 RLast= 6.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00309 0.00501 0.00607 0.00630 0.00647 Eigenvalues --- 0.01086 0.01223 0.01293 0.01660 0.02812 Eigenvalues --- 0.02847 0.02920 0.03210 0.04033 0.04293 Eigenvalues --- 0.04937 0.05225 0.05462 0.05720 0.06057 Eigenvalues --- 0.06998 0.07040 0.07150 0.07245 0.07948 Eigenvalues --- 0.08099 0.09428 0.09520 0.09986 0.11969 Eigenvalues --- 0.14162 0.15933 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16072 0.16165 Eigenvalues --- 0.18663 0.19438 0.22958 0.24971 0.25055 Eigenvalues --- 0.25702 0.27836 0.28076 0.28513 0.30801 Eigenvalues --- 0.31046 0.31217 0.31453 0.31495 0.31877 Eigenvalues --- 0.31956 0.31997 0.32027 0.32060 0.32083 Eigenvalues --- 0.32216 0.32223 0.32230 0.32284 0.32298 Eigenvalues --- 0.32590 0.33024 0.33368 0.33529 0.33970 Eigenvalues --- 0.54321 0.56459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.80486912D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07809 0.05943 -0.13752 Iteration 1 RMS(Cart)= 0.00636728 RMS(Int)= 0.00001412 Iteration 2 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85100 0.00010 -0.00093 0.00085 -0.00008 2.85092 R2 2.92302 -0.00032 0.00077 -0.00150 -0.00072 2.92229 R3 2.08116 0.00009 -0.00006 0.00025 0.00020 2.08135 R4 2.07570 0.00012 0.00000 0.00046 0.00046 2.07616 R5 2.53148 0.00007 -0.00009 0.00029 0.00020 2.53168 R6 2.06071 0.00002 0.00007 0.00007 0.00014 2.06085 R7 2.86341 -0.00010 0.00007 -0.00034 -0.00027 2.86313 R8 2.84745 0.00008 -0.00041 0.00051 0.00010 2.84755 R9 2.90094 0.00001 -0.00041 0.00018 -0.00023 2.90071 R10 2.08272 0.00005 0.00001 0.00018 0.00019 2.08291 R11 2.07831 0.00007 -0.00001 0.00030 0.00030 2.07860 R12 2.91332 0.00006 0.00009 0.00019 0.00028 2.91360 R13 2.07316 0.00005 -0.00015 0.00032 0.00017 2.07333 R14 2.07533 0.00007 -0.00001 0.00020 0.00018 2.07552 R15 2.07670 0.00013 -0.00021 0.00047 0.00027 2.07697 R16 2.87384 -0.00021 -0.00013 -0.00035 -0.00049 2.87336 R17 2.52778 0.00006 0.00004 0.00009 0.00013 2.52791 R18 2.85679 -0.00006 0.00017 -0.00021 -0.00005 2.85674 R19 2.05537 -0.00004 0.00014 -0.00014 -0.00001 2.05536 R20 2.05536 0.00002 0.00003 0.00005 0.00008 2.05544 R21 2.07433 0.00007 -0.00000 0.00025 0.00025 2.07458 R22 2.07418 0.00004 -0.00000 0.00009 0.00009 2.07427 R23 2.06766 0.00003 -0.00010 0.00015 0.00005 2.06771 R24 2.07711 0.00005 0.00001 0.00022 0.00022 2.07733 R25 2.07770 0.00002 0.00003 0.00010 0.00013 2.07783 R26 2.06893 0.00001 -0.00004 0.00008 0.00004 2.06898 A1 1.96330 0.00001 0.00032 -0.00039 -0.00008 1.96322 A2 1.91105 -0.00008 0.00077 -0.00084 -0.00007 1.91098 A3 1.91666 0.00006 -0.00050 0.00047 -0.00003 1.91663 A4 1.92350 0.00006 0.00016 0.00055 0.00070 1.92421 A5 1.90671 -0.00008 -0.00005 -0.00063 -0.00067 1.90604 A6 1.83850 0.00003 -0.00077 0.00093 0.00016 1.83866 A7 2.17562 0.00002 0.00036 0.00006 0.00041 2.17603 A8 2.03045 0.00002 -0.00046 0.00030 -0.00017 2.03028 A9 2.07707 -0.00003 0.00010 -0.00033 -0.00023 2.07684 A10 2.11861 -0.00007 -0.00022 -0.00011 -0.00033 2.11829 A11 2.13509 0.00005 -0.00016 0.00026 0.00010 2.13519 A12 2.02947 0.00001 0.00039 -0.00016 0.00023 2.02969 A13 1.97348 0.00002 0.00013 -0.00039 -0.00026 1.97322 A14 1.90452 -0.00003 0.00054 -0.00039 0.00015 1.90467 A15 1.90981 -0.00000 -0.00016 -0.00010 -0.00026 1.90954 A16 1.92000 -0.00002 0.00031 -0.00030 0.00001 1.92002 A17 1.91569 -0.00002 -0.00001 0.00007 0.00006 1.91575 A18 1.83520 0.00005 -0.00088 0.00123 0.00035 1.83555 A19 1.93592 0.00002 0.00000 -0.00004 -0.00003 1.93589 A20 1.92126 -0.00000 0.00001 0.00042 0.00043 1.92169 A21 1.90394 -0.00001 0.00058 -0.00075 -0.00017 1.90376 A22 1.92537 -0.00001 -0.00059 0.00015 -0.00044 1.92493 A23 1.91047 0.00000 -0.00008 0.00011 0.00003 1.91050 A24 1.86541 0.00001 0.00010 0.00010 0.00020 1.86561 A25 1.90394 0.00001 0.00007 -0.00001 0.00005 1.90400 A26 1.86508 -0.00002 0.00048 -0.00051 -0.00003 1.86505 A27 1.96212 0.00015 -0.00003 0.00181 0.00178 1.96390 A28 1.87084 0.00002 0.00074 -0.00092 -0.00018 1.87066 A29 1.98337 -0.00017 -0.00125 -0.00026 -0.00150 1.98187 A30 1.87223 0.00001 0.00013 -0.00027 -0.00014 1.87209 A31 2.10699 0.00008 -0.00020 0.00033 0.00012 2.10711 A32 2.06317 -0.00003 0.00018 0.00014 0.00031 2.06348 A33 2.11303 -0.00005 0.00003 -0.00045 -0.00043 2.11260 A34 2.12686 -0.00003 0.00017 -0.00021 -0.00004 2.12682 A35 2.12472 0.00004 0.00002 0.00021 0.00023 2.12494 A36 2.03161 -0.00001 -0.00019 -0.00000 -0.00019 2.03142 A37 1.94403 0.00000 -0.00060 0.00051 -0.00010 1.94393 A38 1.95375 -0.00002 0.00019 0.00002 0.00021 1.95397 A39 1.93961 0.00003 -0.00013 -0.00006 -0.00018 1.93943 A40 1.85770 0.00008 -0.00091 0.00148 0.00056 1.85826 A41 1.88193 -0.00005 0.00073 -0.00098 -0.00024 1.88169 A42 1.88296 -0.00005 0.00075 -0.00100 -0.00025 1.88271 A43 1.94193 0.00002 -0.00013 0.00027 0.00014 1.94207 A44 1.93982 -0.00003 0.00007 -0.00012 -0.00004 1.93977 A45 1.95157 0.00006 -0.00019 0.00033 0.00015 1.95171 A46 1.85547 0.00005 -0.00076 0.00100 0.00024 1.85571 A47 1.88701 -0.00006 0.00057 -0.00082 -0.00026 1.88675 A48 1.88415 -0.00004 0.00043 -0.00067 -0.00024 1.88391 D1 -0.25571 -0.00004 0.00280 -0.00186 0.00094 -0.25478 D2 2.87513 -0.00000 0.00106 0.00118 0.00224 2.87737 D3 1.88928 -0.00001 0.00376 -0.00203 0.00173 1.89102 D4 -1.26306 0.00002 0.00202 0.00101 0.00304 -1.26002 D5 -2.38321 0.00001 0.00299 -0.00113 0.00187 -2.38135 D6 0.74763 0.00005 0.00125 0.00191 0.00317 0.75080 D7 0.78382 0.00001 -0.00180 0.00096 -0.00084 0.78298 D8 -1.23334 -0.00002 -0.00295 0.00231 -0.00064 -1.23397 D9 3.00034 -0.00010 -0.00340 0.00195 -0.00144 2.99889 D10 -1.35418 0.00006 -0.00311 0.00191 -0.00120 -1.35538 D11 2.91185 0.00004 -0.00427 0.00327 -0.00100 2.91085 D12 0.86234 -0.00005 -0.00471 0.00291 -0.00180 0.86054 D13 2.91695 0.00003 -0.00225 0.00085 -0.00140 2.91555 D14 0.89980 0.00001 -0.00341 0.00221 -0.00120 0.89860 D15 -1.14972 -0.00008 -0.00385 0.00185 -0.00200 -1.15172 D16 -0.02565 0.00003 -0.00230 0.00223 -0.00007 -0.02572 D17 3.10922 0.00001 -0.00067 0.00081 0.00013 3.10936 D18 3.12696 -0.00001 -0.00052 -0.00088 -0.00140 3.12556 D19 -0.02135 -0.00003 0.00111 -0.00231 -0.00120 -0.02255 D20 -0.25151 -0.00001 0.00065 -0.00164 -0.00100 -0.25251 D21 1.89126 -0.00004 0.00153 -0.00258 -0.00105 1.89021 D22 -2.39260 -0.00000 0.00069 -0.00139 -0.00070 -2.39330 D23 2.89642 -0.00000 -0.00089 -0.00030 -0.00119 2.89523 D24 -1.24400 -0.00003 -0.00001 -0.00124 -0.00124 -1.24524 D25 0.75533 0.00001 -0.00085 -0.00004 -0.00089 0.75444 D26 2.08987 -0.00003 -0.00112 -0.00060 -0.00172 2.08815 D27 -2.12912 0.00003 -0.00210 0.00075 -0.00135 -2.13048 D28 -0.02219 -0.00000 -0.00163 0.00004 -0.00159 -0.02378 D29 -1.05812 -0.00004 0.00043 -0.00196 -0.00153 -1.05965 D30 1.00607 0.00002 -0.00056 -0.00061 -0.00116 1.00491 D31 3.11300 -0.00002 -0.00008 -0.00132 -0.00140 3.11160 D32 0.80064 -0.00002 0.00027 0.00081 0.00108 0.80171 D33 2.93651 -0.00003 -0.00047 0.00127 0.00079 2.93731 D34 -1.30502 -0.00002 -0.00001 0.00118 0.00118 -1.30384 D35 -1.33351 0.00002 -0.00074 0.00181 0.00106 -1.33245 D36 0.80237 0.00001 -0.00149 0.00226 0.00077 0.80315 D37 2.84402 0.00001 -0.00102 0.00218 0.00116 2.84518 D38 2.93845 -0.00002 0.00014 0.00045 0.00060 2.93904 D39 -1.20886 -0.00003 -0.00060 0.00091 0.00031 -1.20855 D40 0.83279 -0.00002 -0.00013 0.00083 0.00070 0.83349 D41 -1.07176 -0.00000 0.00054 -0.00089 -0.00035 -1.07211 D42 0.94169 -0.00001 0.00154 -0.00199 -0.00045 0.94123 D43 3.00705 -0.00008 0.00146 -0.00308 -0.00162 3.00542 D44 3.07793 -0.00000 0.00094 -0.00151 -0.00057 3.07736 D45 -1.19181 -0.00000 0.00193 -0.00260 -0.00067 -1.19248 D46 0.87356 -0.00008 0.00185 -0.00370 -0.00184 0.87171 D47 1.03002 -0.00000 0.00121 -0.00178 -0.00057 1.02945 D48 3.04347 -0.00001 0.00220 -0.00287 -0.00067 3.04280 D49 -1.17436 -0.00008 0.00213 -0.00397 -0.00184 -1.17620 D50 1.90329 0.00004 0.00950 0.00045 0.00995 1.91324 D51 -1.24225 0.00009 0.00769 0.00429 0.01198 -1.23027 D52 -2.20654 0.00003 0.00857 0.00170 0.01027 -2.19627 D53 0.93111 0.00008 0.00676 0.00553 0.01230 0.94341 D54 -0.14197 -0.00003 0.00884 0.00023 0.00907 -0.13291 D55 2.99567 0.00002 0.00703 0.00406 0.01110 3.00677 D56 -3.13082 0.00002 -0.00118 0.00172 0.00054 -3.13028 D57 0.01171 -0.00003 -0.00149 0.00032 -0.00117 0.01054 D58 0.01484 -0.00003 0.00068 -0.00223 -0.00155 0.01328 D59 -3.12582 -0.00008 0.00037 -0.00363 -0.00326 -3.12909 D60 -1.11160 -0.00006 0.00124 -0.00136 -0.00012 -1.11172 D61 0.96600 0.00003 -0.00021 0.00088 0.00067 0.96667 D62 3.07276 -0.00002 0.00080 -0.00042 0.00038 3.07314 D63 2.02603 -0.00001 -0.00058 0.00250 0.00192 2.02795 D64 -2.17956 0.00008 -0.00202 0.00473 0.00271 -2.17684 D65 -0.07279 0.00003 -0.00102 0.00343 0.00241 -0.07038 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027982 0.001800 NO RMS Displacement 0.006368 0.001200 NO Predicted change in Energy=-3.323893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010496 -0.022122 0.009997 2 6 0 0.006201 -0.048109 1.518323 3 6 0 1.114575 0.000665 2.269283 4 6 0 2.491746 0.055832 1.640078 5 6 0 2.485600 -0.302780 0.147579 6 6 0 1.343274 0.425248 -0.588793 7 1 0 1.448850 1.497584 -0.372147 8 6 0 1.393862 0.263062 -2.099786 9 6 0 1.391682 1.333121 -2.902556 10 1 0 1.416952 1.238209 -3.985763 11 1 0 1.363794 2.345745 -2.506463 12 6 0 1.449068 -1.137049 -2.667186 13 1 0 2.371128 -1.653328 -2.369750 14 1 0 0.616391 -1.757279 -2.311084 15 1 0 1.412198 -1.121090 -3.760636 16 1 0 3.452374 -0.049496 -0.305133 17 1 0 2.357299 -1.388231 0.039713 18 1 0 2.914564 1.063498 1.784102 19 1 0 3.168728 -0.620569 2.182357 20 6 0 1.067884 0.012267 3.775374 21 1 0 1.595352 -0.854942 4.197431 22 1 0 1.566427 0.904535 4.180721 23 1 0 0.039482 0.000723 4.150826 24 1 0 -0.964773 -0.102139 2.011886 25 1 0 -0.285671 -1.017959 -0.371683 26 1 0 -0.802306 0.653235 -0.342104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508643 0.000000 3 C 2.524021 1.339707 0.000000 4 C 2.987383 2.490695 1.515104 0.000000 5 C 2.515591 2.844507 2.544291 1.534989 0.000000 6 C 1.546410 2.540034 2.898478 2.534427 1.541810 7 H 2.141316 2.836245 3.054449 2.686137 2.141560 8 C 2.550439 3.887564 4.385843 3.903188 2.561781 9 C 3.505104 4.834411 5.347911 4.845321 3.629898 10 H 4.426300 5.825787 6.383459 5.848357 4.538852 11 H 3.718607 4.875705 5.326280 4.869269 3.913704 12 C 3.246644 4.559183 5.076910 4.589408 3.113408 13 H 3.741144 4.825632 5.082838 4.360561 2.859026 14 H 2.964991 4.237683 4.931361 4.734554 3.413874 15 H 4.177255 5.567363 6.140589 5.631898 4.134727 16 H 3.477287 3.898859 3.477850 2.172038 1.097157 17 H 2.733787 3.083809 2.905921 2.159759 1.098316 18 H 3.589150 3.124881 2.145920 1.102229 2.174611 19 H 3.896762 3.281803 2.147797 1.099949 2.169786 20 C 3.916906 2.495014 1.506859 2.566859 3.907693 21 H 4.561463 3.217764 2.163554 2.858861 4.183148 22 H 4.554155 3.229582 2.162116 2.833969 4.309144 23 H 4.141194 2.633166 2.167032 3.510055 4.701233 24 H 2.219146 1.090556 2.097739 3.480045 3.926954 25 H 1.101404 2.144276 3.158003 3.593640 2.908790 26 H 1.098656 2.146336 3.304486 3.890593 3.458913 6 7 8 9 10 6 C 0.000000 7 H 1.099085 0.000000 8 C 1.520515 2.124101 0.000000 9 C 2.485976 2.536392 1.337711 0.000000 10 H 3.493671 3.623052 2.123288 1.087650 0.000000 11 H 2.714073 2.298242 2.122230 1.087693 1.848727 12 C 2.602246 3.494066 1.511721 2.482022 2.716897 13 H 2.923827 3.843079 2.168059 3.187800 3.447163 14 H 2.873686 3.878994 2.175060 3.240600 3.523975 15 H 3.529376 4.282599 2.162090 2.599975 2.370020 16 H 2.180400 2.532204 2.748807 3.592309 4.398654 17 H 2.170707 3.053332 2.869222 4.122514 4.897642 18 H 2.916667 2.643134 4.247095 4.935244 5.963615 19 H 3.479265 3.737652 4.718866 5.729846 6.676037 20 C 4.392305 4.421904 5.889539 6.815002 7.865114 21 H 4.960884 5.141682 6.398866 7.432289 8.448537 22 H 4.798727 4.592836 6.315540 7.098383 8.174665 23 H 4.933972 4.968320 6.401041 7.304378 8.344631 24 H 3.516923 3.750774 4.754196 5.636009 6.590974 25 H 2.187109 3.055572 2.729137 3.840106 4.588114 26 H 2.171716 2.404482 2.839866 3.439730 4.306222 11 12 13 14 15 11 H 0.000000 12 C 3.487544 0.000000 13 H 4.126257 1.097820 0.000000 14 H 4.175116 1.097654 1.758792 0.000000 15 H 3.687036 1.094187 1.771267 1.771792 0.000000 16 H 3.865902 3.282576 2.829136 3.870808 4.153448 17 H 4.627380 2.866231 2.424042 2.948424 3.925205 18 H 4.738986 5.177263 4.993090 5.478040 6.146027 19 H 5.834538 5.171272 4.735444 5.291270 6.217321 20 C 6.707768 6.555365 6.498861 6.354534 7.628532 21 H 7.432376 6.871969 6.660865 6.643293 7.964623 22 H 6.843726 7.146725 7.078056 7.080350 8.197079 23 H 7.181394 7.054555 7.119717 6.721582 8.107653 24 H 5.641794 5.365760 5.721290 4.891588 6.325366 25 H 4.311905 2.879728 3.384457 2.263092 3.791886 26 H 3.498718 3.698622 4.416136 3.420549 4.442816 16 17 18 19 20 16 H 0.000000 17 H 1.763609 0.000000 18 H 2.427529 3.060132 0.000000 19 H 2.567914 2.416328 1.749082 0.000000 20 C 4.726536 4.192749 2.912126 2.711407 0.000000 21 H 4.936634 4.260467 3.353340 2.567288 1.099275 22 H 4.958817 4.798979 2.754365 2.981069 1.099542 23 H 5.613014 4.919626 3.872592 3.748741 1.094856 24 H 4.988239 4.071813 4.057074 4.169371 2.693450 25 H 3.862037 2.700303 4.384219 4.314384 4.482361 26 H 4.312482 3.781067 4.301650 4.874894 4.567502 21 22 23 24 25 21 H 0.000000 22 H 1.759794 0.000000 23 H 1.776251 1.774635 0.000000 24 H 3.449284 3.481983 2.365200 0.000000 25 H 4.943847 5.277370 4.647206 2.642216 0.000000 26 H 5.350771 5.111751 4.617445 2.477550 1.749479 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 -0.047346 -1.290936 -0.195179 2 6 0 1.458954 -1.209427 -0.174692 3 6 0 2.158848 -0.082383 0.011678 4 6 0 1.468339 1.254158 0.191669 5 6 0 -0.012980 1.224378 -0.209578 6 6 0 -0.716275 -0.017786 0.373157 7 1 0 -0.531438 -0.017141 1.456588 8 6 0 -2.223490 -0.012692 0.172553 9 6 0 -3.051948 -0.160891 1.212344 10 1 0 -4.132495 -0.170419 1.088616 11 1 0 -2.680512 -0.279151 2.227788 12 6 0 -2.757506 0.166545 -1.230303 13 1 0 -2.488175 1.149419 -1.638501 14 1 0 -2.349598 -0.580626 -1.923261 15 1 0 -3.848322 0.083154 -1.250602 16 1 0 -0.514091 2.139531 0.129741 17 1 0 -0.087847 1.207023 -1.305202 18 1 0 1.568279 1.573835 1.241777 19 1 0 1.997017 2.020526 -0.394052 20 6 0 3.664768 -0.067913 0.062849 21 1 0 4.084755 0.565087 -0.731712 22 1 0 4.025248 0.349952 1.013868 23 1 0 4.085377 -1.072997 -0.044873 24 1 0 1.996054 -2.148099 -0.315164 25 1 0 -0.391442 -1.474965 -1.225141 26 1 0 -0.381001 -2.163442 0.383139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0519904 0.7094569 0.6716696 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 527.0878822935 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 0.009085 0.000030 -0.000022 Ang= 1.04 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) = -390.676927529 A.U. after 9 cycles NFock= 9 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 0.000171471 0.000084247 -0.000256978 2 6 -0.000035987 0.000035812 0.000128308 3 6 -0.000019978 -0.000051359 -0.000081022 4 6 0.000097989 0.000018050 0.000135436 5 6 0.000106524 -0.000001297 -0.000067540 6 6 -0.000332293 -0.000085514 -0.000067291 7 1 0.000023648 0.000040676 0.000036465 8 6 -0.000021828 0.000028704 0.000076134 9 6 -0.000041637 0.000015800 -0.000030169 10 1 0.000038089 -0.000008495 0.000035810 11 1 0.000003179 -0.000012249 -0.000009838 12 6 0.000054114 0.000007015 0.000139000 13 1 0.000002000 -0.000019793 -0.000045161 14 1 -0.000025149 0.000063071 -0.000056813 15 1 0.000016991 -0.000038425 -0.000017684 16 1 -0.000017371 -0.000022513 0.000004664 17 1 -0.000000534 -0.000020273 0.000014895 18 1 -0.000038585 0.000003982 -0.000032299 19 1 -0.000025573 -0.000001322 -0.000026090 20 6 0.000096754 0.000000224 0.000030512 21 1 -0.000052479 -0.000008851 -0.000006547 22 1 -0.000044507 0.000000158 -0.000027533 23 1 0.000008508 -0.000003813 0.000029947 24 1 0.000026736 0.000001896 0.000001850 25 1 0.000001754 -0.000026707 0.000082985 26 1 0.000008162 0.000000979 0.000008961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332293 RMS 0.000069759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173061 RMS 0.000033401 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= -4.50D-06 DEPred=-3.32D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 8.4853D-01 8.6755D-02 Trust test= 1.36D+00 RLast= 2.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00500 0.00598 0.00644 0.00652 Eigenvalues --- 0.01099 0.01227 0.01484 0.01678 0.02774 Eigenvalues --- 0.02919 0.02977 0.03217 0.04048 0.04315 Eigenvalues --- 0.04943 0.05213 0.05333 0.05720 0.06039 Eigenvalues --- 0.06997 0.07013 0.07122 0.07159 0.07873 Eigenvalues --- 0.08020 0.09498 0.09534 0.09984 0.11886 Eigenvalues --- 0.13445 0.15766 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16104 0.16202 Eigenvalues --- 0.18692 0.19383 0.23166 0.24960 0.24993 Eigenvalues --- 0.25881 0.27595 0.28007 0.28234 0.30341 Eigenvalues --- 0.31000 0.31083 0.31424 0.31481 0.31857 Eigenvalues --- 0.31923 0.32000 0.32027 0.32059 0.32167 Eigenvalues --- 0.32221 0.32228 0.32257 0.32279 0.32399 Eigenvalues --- 0.32948 0.33115 0.33440 0.33526 0.35406 Eigenvalues --- 0.54464 0.56512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.39008060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46009 -0.30703 -0.20172 0.04865 Iteration 1 RMS(Cart)= 0.00423237 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85092 0.00011 -0.00010 0.00033 0.00023 2.85115 R2 2.92229 -0.00017 -0.00029 -0.00056 -0.00086 2.92143 R3 2.08135 -0.00000 0.00002 0.00001 0.00003 2.08138 R4 2.07616 -0.00001 0.00040 -0.00025 0.00015 2.07631 R5 2.53168 -0.00002 0.00019 -0.00013 0.00006 2.53174 R6 2.06085 -0.00002 0.00014 -0.00014 -0.00001 2.06085 R7 2.86313 -0.00001 -0.00017 0.00012 -0.00006 2.86307 R8 2.84755 0.00003 0.00009 -0.00003 0.00006 2.84761 R9 2.90071 0.00004 -0.00014 0.00014 -0.00000 2.90071 R10 2.08291 -0.00002 0.00015 -0.00013 0.00002 2.08293 R11 2.07860 -0.00003 0.00028 -0.00027 0.00002 2.07862 R12 2.91360 0.00009 0.00024 0.00022 0.00046 2.91406 R13 2.07333 -0.00002 0.00019 -0.00022 -0.00003 2.07330 R14 2.07552 0.00002 0.00005 0.00008 0.00012 2.07564 R15 2.07697 0.00005 0.00008 0.00015 0.00023 2.07720 R16 2.87336 -0.00009 0.00006 -0.00053 -0.00048 2.87288 R17 2.52791 -0.00000 0.00009 -0.00004 0.00005 2.52796 R18 2.85674 -0.00002 0.00007 -0.00010 -0.00003 2.85671 R19 2.05536 -0.00003 0.00004 -0.00012 -0.00008 2.05528 R20 2.05544 -0.00001 0.00007 -0.00008 -0.00001 2.05543 R21 2.07458 -0.00000 0.00019 -0.00010 0.00009 2.07467 R22 2.07427 -0.00004 0.00000 -0.00010 -0.00010 2.07416 R23 2.06771 0.00002 0.00001 0.00006 0.00007 2.06778 R24 2.07733 -0.00002 0.00019 -0.00018 0.00001 2.07734 R25 2.07783 -0.00003 0.00015 -0.00019 -0.00004 2.07779 R26 2.06898 0.00000 0.00004 -0.00000 0.00003 2.06901 A1 1.96322 0.00001 -0.00002 -0.00019 -0.00020 1.96301 A2 1.91098 -0.00007 -0.00002 -0.00069 -0.00071 1.91027 A3 1.91663 0.00001 -0.00007 0.00009 0.00002 1.91665 A4 1.92421 0.00005 0.00051 0.00019 0.00070 1.92491 A5 1.90604 -0.00001 -0.00047 0.00041 -0.00006 1.90597 A6 1.83866 0.00001 0.00007 0.00022 0.00029 1.83895 A7 2.17603 -0.00002 0.00035 -0.00021 0.00014 2.17617 A8 2.03028 0.00002 -0.00015 0.00014 -0.00000 2.03027 A9 2.07684 -0.00001 -0.00019 0.00007 -0.00013 2.07672 A10 2.11829 0.00002 -0.00023 0.00024 0.00001 2.11830 A11 2.13519 0.00001 0.00005 -0.00005 0.00000 2.13519 A12 2.02969 -0.00003 0.00018 -0.00019 -0.00001 2.02968 A13 1.97322 -0.00002 -0.00007 -0.00027 -0.00034 1.97287 A14 1.90467 -0.00001 0.00005 -0.00004 0.00001 1.90468 A15 1.90954 0.00002 -0.00023 0.00026 0.00003 1.90957 A16 1.92002 0.00000 -0.00006 -0.00006 -0.00012 1.91990 A17 1.91575 -0.00001 0.00015 -0.00010 0.00005 1.91580 A18 1.83555 0.00002 0.00017 0.00026 0.00043 1.83597 A19 1.93589 0.00000 0.00009 -0.00019 -0.00009 1.93579 A20 1.92169 -0.00001 0.00036 -0.00008 0.00028 1.92197 A21 1.90376 0.00000 -0.00022 0.00006 -0.00016 1.90360 A22 1.92493 0.00001 -0.00033 0.00021 -0.00011 1.92481 A23 1.91050 -0.00000 -0.00010 0.00015 0.00005 1.91055 A24 1.86561 -0.00000 0.00019 -0.00015 0.00004 1.86565 A25 1.90400 0.00002 0.00017 -0.00007 0.00011 1.90410 A26 1.86505 -0.00002 -0.00059 0.00059 0.00001 1.86505 A27 1.96390 0.00008 0.00183 -0.00029 0.00155 1.96545 A28 1.87066 0.00000 -0.00047 0.00009 -0.00037 1.87028 A29 1.98187 -0.00009 -0.00052 -0.00078 -0.00130 1.98057 A30 1.87209 0.00001 -0.00058 0.00057 -0.00001 1.87208 A31 2.10711 0.00005 -0.00006 0.00027 0.00020 2.10731 A32 2.06348 -0.00004 0.00065 -0.00066 -0.00000 2.06347 A33 2.11260 -0.00000 -0.00059 0.00039 -0.00020 2.11239 A34 2.12682 -0.00002 0.00003 -0.00015 -0.00012 2.12670 A35 2.12494 0.00001 0.00010 0.00008 0.00017 2.12512 A36 2.03142 0.00001 -0.00013 0.00008 -0.00006 2.03137 A37 1.94393 0.00007 -0.00002 0.00050 0.00048 1.94442 A38 1.95397 -0.00005 0.00032 -0.00058 -0.00026 1.95371 A39 1.93943 0.00004 -0.00025 0.00028 0.00003 1.93946 A40 1.85826 0.00003 0.00037 0.00016 0.00053 1.85878 A41 1.88169 -0.00006 -0.00023 -0.00015 -0.00038 1.88131 A42 1.88271 -0.00003 -0.00019 -0.00023 -0.00042 1.88230 A43 1.94207 0.00001 0.00007 0.00004 0.00011 1.94218 A44 1.93977 -0.00002 0.00002 -0.00014 -0.00012 1.93965 A45 1.95171 0.00003 0.00009 0.00007 0.00016 1.95187 A46 1.85571 0.00004 0.00009 0.00034 0.00043 1.85614 A47 1.88675 -0.00004 -0.00013 -0.00020 -0.00033 1.88642 A48 1.88391 -0.00002 -0.00014 -0.00010 -0.00024 1.88367 D1 -0.25478 -0.00002 0.00089 -0.00140 -0.00051 -0.25528 D2 2.87737 -0.00001 0.00176 -0.00095 0.00080 2.87817 D3 1.89102 -0.00000 0.00152 -0.00178 -0.00026 1.89076 D4 -1.26002 0.00001 0.00238 -0.00133 0.00105 -1.25897 D5 -2.38135 -0.00002 0.00156 -0.00186 -0.00030 -2.38165 D6 0.75080 -0.00001 0.00242 -0.00141 0.00101 0.75181 D7 0.78298 -0.00000 -0.00094 0.00104 0.00010 0.78308 D8 -1.23397 -0.00001 -0.00017 0.00066 0.00048 -1.23349 D9 2.99889 -0.00005 -0.00013 -0.00024 -0.00037 2.99852 D10 -1.35538 0.00005 -0.00127 0.00192 0.00065 -1.35473 D11 2.91085 0.00004 -0.00050 0.00154 0.00103 2.91189 D12 0.86054 -0.00000 -0.00046 0.00064 0.00018 0.86072 D13 2.91555 0.00001 -0.00137 0.00131 -0.00006 2.91549 D14 0.89860 0.00000 -0.00060 0.00093 0.00032 0.89892 D15 -1.15172 -0.00004 -0.00056 0.00003 -0.00053 -1.15225 D16 -0.02572 0.00002 -0.00021 0.00121 0.00100 -0.02472 D17 3.10936 0.00001 -0.00006 0.00076 0.00070 3.11006 D18 3.12556 0.00000 -0.00110 0.00075 -0.00034 3.12521 D19 -0.02255 -0.00001 -0.00095 0.00030 -0.00064 -0.02320 D20 -0.25251 -0.00001 -0.00047 -0.00062 -0.00109 -0.25360 D21 1.89021 -0.00004 -0.00056 -0.00092 -0.00147 1.88874 D22 -2.39330 -0.00000 -0.00045 -0.00049 -0.00094 -2.39424 D23 2.89523 -0.00000 -0.00061 -0.00020 -0.00081 2.89442 D24 -1.24524 -0.00002 -0.00070 -0.00050 -0.00119 -1.24643 D25 0.75444 0.00001 -0.00059 -0.00007 -0.00066 0.75378 D26 2.08815 -0.00001 -0.00120 0.00017 -0.00103 2.08712 D27 -2.13048 0.00002 -0.00103 0.00053 -0.00050 -2.13098 D28 -0.02378 0.00000 -0.00114 0.00035 -0.00079 -0.02457 D29 -1.05965 -0.00002 -0.00106 -0.00025 -0.00131 -1.06096 D30 1.00491 0.00001 -0.00089 0.00010 -0.00079 1.00412 D31 3.11160 -0.00001 -0.00100 -0.00007 -0.00107 3.11053 D32 0.80171 -0.00002 0.00040 0.00020 0.00060 0.80231 D33 2.93731 -0.00001 0.00029 0.00029 0.00059 2.93789 D34 -1.30384 -0.00002 0.00060 0.00010 0.00070 -1.30314 D35 -1.33245 0.00000 0.00042 0.00050 0.00091 -1.33153 D36 0.80315 0.00001 0.00031 0.00058 0.00090 0.80404 D37 2.84518 0.00001 0.00062 0.00039 0.00101 2.84619 D38 2.93904 -0.00002 0.00016 0.00028 0.00044 2.93948 D39 -1.20855 -0.00000 0.00006 0.00036 0.00042 -1.20813 D40 0.83349 -0.00001 0.00037 0.00017 0.00054 0.83402 D41 -1.07211 0.00000 0.00021 -0.00064 -0.00043 -1.07254 D42 0.94123 -0.00000 -0.00064 0.00007 -0.00056 0.94067 D43 3.00542 -0.00004 -0.00197 0.00038 -0.00159 3.00384 D44 3.07736 0.00001 -0.00009 -0.00055 -0.00064 3.07672 D45 -1.19248 -0.00000 -0.00093 0.00016 -0.00078 -1.19326 D46 0.87171 -0.00004 -0.00227 0.00046 -0.00180 0.86991 D47 1.02945 0.00000 -0.00007 -0.00058 -0.00065 1.02880 D48 3.04280 -0.00000 -0.00092 0.00013 -0.00079 3.04201 D49 -1.17620 -0.00004 -0.00225 0.00043 -0.00181 -1.17801 D50 1.91324 0.00002 0.00578 0.00146 0.00724 1.92048 D51 -1.23027 0.00000 0.00507 0.00015 0.00522 -1.22505 D52 -2.19627 0.00003 0.00709 0.00051 0.00761 -2.18867 D53 0.94341 0.00001 0.00638 -0.00080 0.00558 0.94899 D54 -0.13291 -0.00001 0.00583 0.00054 0.00637 -0.12653 D55 3.00677 -0.00003 0.00512 -0.00077 0.00435 3.01112 D56 -3.13028 -0.00004 -0.00112 -0.00161 -0.00273 -3.13301 D57 0.01054 -0.00001 -0.00179 0.00003 -0.00175 0.00878 D58 0.01328 -0.00002 -0.00039 -0.00026 -0.00065 0.01263 D59 -3.12909 0.00001 -0.00105 0.00138 0.00033 -3.12876 D60 -1.11172 0.00001 0.00061 0.00411 0.00473 -1.10700 D61 0.96667 0.00006 0.00129 0.00426 0.00555 0.97222 D62 3.07314 0.00001 0.00109 0.00377 0.00486 3.07800 D63 2.02795 -0.00001 -0.00010 0.00280 0.00270 2.03065 D64 -2.17684 0.00004 0.00057 0.00295 0.00352 -2.17333 D65 -0.07038 -0.00001 0.00037 0.00245 0.00283 -0.06755 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.019050 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-1.192606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011550 -0.024608 0.010500 2 6 0 0.006240 -0.050105 1.518945 3 6 0 1.114988 0.000506 2.269286 4 6 0 2.491646 0.058774 1.639314 5 6 0 2.485047 -0.300623 0.147006 6 6 0 1.340647 0.425137 -0.588895 7 1 0 1.444479 1.497737 -0.372098 8 6 0 1.393176 0.263081 -2.099581 9 6 0 1.397736 1.333182 -2.902328 10 1 0 1.427033 1.238089 -3.985375 11 1 0 1.372502 2.345962 -2.506466 12 6 0 1.445211 -1.137079 -2.667116 13 1 0 2.362934 -1.658221 -2.364608 14 1 0 0.607009 -1.753013 -2.316733 15 1 0 1.415093 -1.120629 -3.760802 16 1 0 3.450911 -0.045923 -0.306818 17 1 0 2.358507 -1.386428 0.039963 18 1 0 2.911911 1.067668 1.782288 19 1 0 3.170582 -0.615817 2.181423 20 6 0 1.069161 0.011602 3.775440 21 1 0 1.597558 -0.855275 4.197036 22 1 0 1.566759 0.904442 4.180624 23 1 0 0.041033 -0.001143 4.151657 24 1 0 -0.964245 -0.106674 2.013176 25 1 0 -0.285344 -1.021309 -0.369954 26 1 0 -0.804839 0.649295 -0.341300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508765 0.000000 3 C 2.524249 1.339736 0.000000 4 C 2.987638 2.490700 1.515074 0.000000 5 C 2.515516 2.844198 2.543976 1.534989 0.000000 6 C 1.545957 2.539584 2.898350 2.534548 1.542054 7 H 2.141013 2.835558 3.054043 2.685694 2.141577 8 C 2.551169 3.887853 4.385582 3.902270 2.560683 9 C 3.509166 4.837086 5.348043 4.842238 3.626294 10 H 4.430682 5.828862 6.383555 5.844768 4.534711 11 H 3.724288 4.879728 5.326846 4.865306 3.909359 12 C 3.244900 4.557988 5.076536 4.590254 3.114515 13 H 3.734703 4.818924 5.077570 4.358443 2.857654 14 H 2.964121 4.239486 4.936035 4.741807 3.421473 15 H 4.178432 5.568359 6.140763 5.631271 4.133785 16 H 3.477037 3.898613 3.477788 2.172230 1.097143 17 H 2.733605 3.083230 2.905135 2.159689 1.098382 18 H 3.588722 3.124370 2.145911 1.102240 2.174530 19 H 3.897230 3.282067 2.147799 1.099959 2.169829 20 C 3.917145 2.495071 1.506892 2.566851 3.907397 21 H 4.561395 3.217571 2.163668 2.859515 4.183063 22 H 4.554572 3.229693 2.162038 2.833518 4.308771 23 H 4.141557 2.633397 2.167187 3.510122 4.701077 24 H 2.219250 1.090553 2.097686 3.479989 3.926553 25 H 1.101418 2.143875 3.157630 3.593802 2.908901 26 H 1.098734 2.146514 3.304818 3.890805 3.458922 6 7 8 9 10 6 C 0.000000 7 H 1.099205 0.000000 8 C 1.520261 2.123960 0.000000 9 C 2.485916 2.536006 1.337737 0.000000 10 H 3.493484 3.622635 2.123207 1.087608 0.000000 11 H 2.714344 2.297867 2.122352 1.087689 1.848656 12 C 2.602010 3.494190 1.511704 2.481888 2.716535 13 H 2.922090 3.843661 2.168426 3.188925 3.448393 14 H 2.875411 3.879477 2.174821 3.239255 3.521861 15 H 3.529296 4.282525 2.162126 2.599705 2.369415 16 H 2.180523 2.532374 2.746589 3.585266 4.390506 17 H 2.171007 3.053466 2.868866 4.120247 4.894801 18 H 2.916200 2.641911 4.245329 4.930401 5.958174 19 H 3.479498 3.737247 4.717905 5.725916 6.671307 20 C 4.392282 4.421712 5.889321 6.815213 7.865278 21 H 4.960907 5.141702 6.398428 7.431706 8.447669 22 H 4.798872 4.592846 6.315255 7.097929 8.174006 23 H 4.933917 4.967964 6.401256 7.306146 8.346735 24 H 3.516550 3.750416 4.754884 5.640418 6.596151 25 H 2.187233 3.055796 2.731061 3.845686 4.594386 26 H 2.171327 2.404212 2.841124 3.446434 4.313608 11 12 13 14 15 11 H 0.000000 12 C 3.487502 0.000000 13 H 4.127295 1.097869 0.000000 14 H 4.174156 1.097601 1.759134 0.000000 15 H 3.686791 1.094224 1.771092 1.771510 0.000000 16 H 3.857376 3.283970 2.831554 3.878362 4.150849 17 H 4.624635 2.867850 2.419887 2.959079 3.925111 18 H 4.732570 5.177771 4.992854 5.483684 6.144506 19 H 5.829368 5.172712 4.733424 5.300805 6.216640 20 C 6.708472 6.554954 6.493254 6.359404 7.628667 21 H 7.432060 6.871624 6.654750 6.649535 7.964352 22 H 6.843456 7.146616 7.073980 7.085114 8.196961 23 H 7.184171 7.053916 7.113286 6.725284 8.108532 24 H 5.648272 5.363986 5.713353 4.891562 6.326782 25 H 4.318756 2.878399 3.376045 2.263102 3.794628 26 H 3.508196 3.696388 4.410578 3.415661 4.444517 16 17 18 19 20 16 H 0.000000 17 H 1.763677 0.000000 18 H 2.427956 3.060154 0.000000 19 H 2.568017 2.416435 1.749383 0.000000 20 C 4.726614 4.191741 2.912672 2.711184 0.000000 21 H 4.937072 4.259393 3.355033 2.567964 1.099283 22 H 4.958867 4.797919 2.754649 2.979973 1.099519 23 H 5.613134 4.918916 3.872751 3.748829 1.094873 24 H 4.987952 4.070875 4.056719 4.169451 2.693381 25 H 3.861990 2.700240 4.383881 4.314786 4.481728 26 H 4.312300 3.781044 4.301034 4.875306 4.567940 21 22 23 24 25 21 H 0.000000 22 H 1.760064 0.000000 23 H 1.776055 1.774475 0.000000 24 H 3.448548 3.482265 2.365338 0.000000 25 H 4.942701 5.276985 4.646744 2.641358 0.000000 26 H 5.350864 5.112472 4.617925 2.477994 1.749747 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 -0.046608 -1.293548 -0.184800 2 6 0 1.459740 -1.210633 -0.164460 3 6 0 2.158824 -0.081538 0.012513 4 6 0 1.467344 1.255824 0.182115 5 6 0 -0.013721 1.221510 -0.219707 6 6 0 -0.716296 -0.016668 0.372943 7 1 0 -0.531294 -0.006926 1.456425 8 6 0 -2.223283 -0.011809 0.172543 9 6 0 -3.052054 -0.142994 1.214402 10 1 0 -4.132609 -0.149843 1.090927 11 1 0 -2.681010 -0.248441 2.231395 12 6 0 -2.757239 0.150184 -1.232412 13 1 0 -2.482612 1.125320 -1.655504 14 1 0 -2.354793 -0.609979 -1.914260 15 1 0 -3.848593 0.073136 -1.250812 16 1 0 -0.516052 2.138869 0.111712 17 1 0 -0.087778 1.195014 -1.315269 18 1 0 1.566229 1.583293 1.229931 19 1 0 1.995670 2.018118 -0.409231 20 6 0 3.664778 -0.065487 0.063193 21 1 0 4.084229 0.560456 -0.737232 22 1 0 4.025028 0.360902 1.010480 23 1 0 4.086280 -1.071133 -0.035601 24 1 0 1.997655 -2.149849 -0.297975 25 1 0 -0.389449 -1.486395 -1.213583 26 1 0 -0.379799 -2.161584 0.400617 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0521983 0.7094233 0.6717657 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 527.0969872051 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004986 0.000021 -0.000078 Ang= 0.57 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) = -390.676929186 A.U. after 8 cycles NFock= 8 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 0.000013338 0.000076677 -0.000144759 2 6 -0.000025426 -0.000013779 0.000131616 3 6 -0.000070454 -0.000018728 -0.000072479 4 6 0.000086315 0.000005834 0.000087691 5 6 0.000054481 -0.000028480 -0.000028227 6 6 -0.000065979 -0.000018047 0.000011280 7 1 0.000013262 -0.000022296 0.000012938 8 6 0.000034261 0.000047510 -0.000056189 9 6 -0.000023453 0.000003979 0.000001327 10 1 0.000002599 -0.000008412 0.000006018 11 1 -0.000013663 -0.000016551 0.000003649 12 6 0.000044972 -0.000010585 0.000033978 13 1 -0.000054220 0.000005210 -0.000010681 14 1 -0.000012744 0.000009467 -0.000014968 15 1 0.000007386 -0.000009627 -0.000003803 16 1 -0.000019781 -0.000012019 0.000013728 17 1 0.000002192 0.000024378 0.000008079 18 1 -0.000018676 -0.000020560 -0.000007789 19 1 -0.000019050 0.000027347 -0.000026516 20 6 0.000039398 -0.000003147 0.000030816 21 1 -0.000016729 0.000019098 -0.000014984 22 1 -0.000011492 -0.000014835 -0.000009863 23 1 0.000000567 -0.000003778 0.000000761 24 1 0.000019784 0.000028527 -0.000007371 25 1 0.000021858 0.000003234 0.000027762 26 1 0.000011255 -0.000050418 0.000027985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144759 RMS 0.000037509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077156 RMS 0.000016639 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= -1.66D-06 DEPred=-1.19D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9100D-02 Trust test= 1.39D+00 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00502 0.00556 0.00623 0.00649 Eigenvalues --- 0.01090 0.01214 0.01595 0.01722 0.02740 Eigenvalues --- 0.02932 0.03040 0.03219 0.04042 0.04302 Eigenvalues --- 0.04935 0.05209 0.05337 0.05726 0.06005 Eigenvalues --- 0.06947 0.07003 0.07152 0.07194 0.07929 Eigenvalues --- 0.08007 0.09475 0.09510 0.09992 0.11916 Eigenvalues --- 0.14184 0.15621 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16041 0.16123 0.16161 Eigenvalues --- 0.18737 0.19421 0.23141 0.24953 0.24988 Eigenvalues --- 0.25940 0.27217 0.28021 0.28385 0.30337 Eigenvalues --- 0.31018 0.31188 0.31499 0.31567 0.31901 Eigenvalues --- 0.31942 0.32007 0.32040 0.32112 0.32173 Eigenvalues --- 0.32221 0.32229 0.32271 0.32423 0.32566 Eigenvalues --- 0.33083 0.33329 0.33498 0.33789 0.34814 Eigenvalues --- 0.54652 0.56556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.80014114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60139 -0.46855 -0.23741 0.08915 0.01542 Iteration 1 RMS(Cart)= 0.00189766 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85115 0.00008 0.00044 -0.00014 0.00031 2.85146 R2 2.92143 -0.00003 -0.00086 0.00049 -0.00037 2.92106 R3 2.08138 -0.00002 0.00010 -0.00014 -0.00005 2.08133 R4 2.07631 -0.00005 0.00005 -0.00016 -0.00011 2.07619 R5 2.53174 -0.00004 0.00004 -0.00010 -0.00006 2.53168 R6 2.06085 -0.00002 -0.00004 -0.00002 -0.00006 2.06078 R7 2.86307 0.00003 -0.00007 0.00019 0.00012 2.86320 R8 2.84761 0.00001 0.00015 -0.00011 0.00004 2.84765 R9 2.90071 0.00004 0.00011 0.00005 0.00016 2.90086 R10 2.08293 -0.00003 0.00000 -0.00008 -0.00008 2.08285 R11 2.07862 -0.00004 -0.00003 -0.00010 -0.00012 2.07850 R12 2.91406 0.00005 0.00023 0.00007 0.00030 2.91436 R13 2.07330 -0.00003 -0.00001 -0.00007 -0.00008 2.07322 R14 2.07564 -0.00003 0.00012 -0.00017 -0.00005 2.07559 R15 2.07720 -0.00002 0.00026 -0.00026 0.00000 2.07720 R16 2.87288 0.00004 -0.00046 0.00049 0.00003 2.87291 R17 2.52796 -0.00002 0.00002 -0.00005 -0.00003 2.52793 R18 2.85671 0.00000 -0.00012 0.00013 0.00000 2.85671 R19 2.05528 -0.00001 -0.00011 0.00009 -0.00002 2.05526 R20 2.05543 -0.00001 -0.00002 -0.00002 -0.00004 2.05540 R21 2.07467 -0.00005 0.00005 -0.00019 -0.00014 2.07453 R22 2.07416 -0.00000 -0.00003 0.00002 -0.00001 2.07415 R23 2.06778 0.00000 0.00008 -0.00004 0.00004 2.06783 R24 2.07734 -0.00003 -0.00001 -0.00007 -0.00008 2.07726 R25 2.07779 -0.00002 -0.00006 -0.00001 -0.00007 2.07772 R26 2.06901 0.00000 0.00003 -0.00000 0.00002 2.06903 A1 1.96301 0.00001 -0.00024 0.00013 -0.00011 1.96290 A2 1.91027 -0.00001 -0.00067 0.00019 -0.00049 1.90978 A3 1.91665 -0.00002 0.00019 -0.00018 0.00000 1.91665 A4 1.92491 -0.00000 0.00037 -0.00029 0.00008 1.92499 A5 1.90597 0.00002 -0.00003 0.00042 0.00039 1.90637 A6 1.83895 0.00000 0.00043 -0.00029 0.00014 1.83909 A7 2.17617 -0.00002 -0.00005 -0.00009 -0.00014 2.17603 A8 2.03027 0.00001 0.00015 -0.00005 0.00010 2.03037 A9 2.07672 0.00001 -0.00009 0.00013 0.00004 2.07676 A10 2.11830 0.00003 0.00007 0.00009 0.00017 2.11846 A11 2.13519 -0.00000 0.00006 -0.00008 -0.00002 2.13517 A12 2.02968 -0.00003 -0.00013 -0.00002 -0.00015 2.02953 A13 1.97287 -0.00002 -0.00031 0.00016 -0.00014 1.97273 A14 1.90468 0.00000 -0.00013 0.00001 -0.00011 1.90457 A15 1.90957 0.00001 0.00009 0.00008 0.00017 1.90974 A16 1.91990 0.00001 -0.00013 0.00003 -0.00010 1.91980 A17 1.91580 -0.00000 -0.00002 0.00007 0.00004 1.91585 A18 1.83597 -0.00000 0.00056 -0.00039 0.00017 1.83614 A19 1.93579 -0.00000 -0.00012 0.00000 -0.00012 1.93568 A20 1.92197 -0.00000 0.00014 -0.00005 0.00009 1.92206 A21 1.90360 -0.00000 -0.00022 0.00013 -0.00009 1.90351 A22 1.92481 0.00000 0.00012 -0.00005 0.00006 1.92488 A23 1.91055 0.00000 0.00012 -0.00009 0.00003 1.91058 A24 1.86565 -0.00000 -0.00003 0.00007 0.00003 1.86568 A25 1.90410 0.00000 -0.00003 0.00000 -0.00002 1.90408 A26 1.86505 0.00000 0.00016 -0.00018 -0.00002 1.86503 A27 1.96545 -0.00001 0.00064 -0.00012 0.00052 1.96597 A28 1.87028 -0.00001 -0.00027 -0.00013 -0.00040 1.86988 A29 1.98057 0.00001 -0.00070 0.00061 -0.00009 1.98048 A30 1.87208 0.00000 0.00021 -0.00023 -0.00003 1.87205 A31 2.10731 0.00001 0.00026 -0.00017 0.00009 2.10740 A32 2.06347 -0.00002 -0.00029 0.00024 -0.00004 2.06343 A33 2.11239 0.00001 0.00002 -0.00006 -0.00004 2.11235 A34 2.12670 -0.00001 -0.00016 0.00009 -0.00007 2.12664 A35 2.12512 -0.00001 0.00013 -0.00014 -0.00001 2.12511 A36 2.03137 0.00001 0.00002 0.00005 0.00008 2.03144 A37 1.94442 0.00003 0.00045 -0.00012 0.00032 1.94474 A38 1.95371 -0.00001 -0.00030 0.00012 -0.00018 1.95353 A39 1.93946 0.00001 0.00012 -0.00005 0.00007 1.93953 A40 1.85878 -0.00000 0.00061 -0.00048 0.00013 1.85891 A41 1.88131 -0.00001 -0.00042 0.00030 -0.00012 1.88119 A42 1.88230 -0.00001 -0.00047 0.00023 -0.00024 1.88206 A43 1.94218 -0.00001 0.00012 -0.00015 -0.00003 1.94215 A44 1.93965 -0.00000 -0.00012 0.00010 -0.00002 1.93963 A45 1.95187 0.00000 0.00016 -0.00012 0.00004 1.95191 A46 1.85614 0.00001 0.00053 -0.00036 0.00017 1.85631 A47 1.88642 -0.00000 -0.00040 0.00028 -0.00012 1.88630 A48 1.88367 0.00000 -0.00029 0.00025 -0.00004 1.88363 D1 -0.25528 0.00000 -0.00126 0.00029 -0.00097 -0.25626 D2 2.87817 -0.00000 0.00008 -0.00079 -0.00071 2.87746 D3 1.89076 -0.00000 -0.00144 0.00014 -0.00130 1.88946 D4 -1.25897 -0.00001 -0.00010 -0.00094 -0.00104 -1.26001 D5 -2.38165 -0.00002 -0.00120 -0.00020 -0.00140 -2.38305 D6 0.75181 -0.00002 0.00014 -0.00129 -0.00114 0.75066 D7 0.78308 -0.00001 0.00078 -0.00010 0.00068 0.78377 D8 -1.23349 0.00001 0.00103 0.00015 0.00118 -1.23231 D9 2.99852 0.00001 0.00032 0.00062 0.00094 2.99946 D10 -1.35473 0.00000 0.00155 -0.00021 0.00133 -1.35339 D11 2.91189 0.00002 0.00179 0.00004 0.00183 2.91372 D12 0.86072 0.00002 0.00108 0.00050 0.00158 0.86230 D13 2.91549 -0.00001 0.00084 0.00005 0.00089 2.91639 D14 0.89892 0.00001 0.00108 0.00031 0.00139 0.90031 D15 -1.15225 0.00001 0.00038 0.00077 0.00114 -1.15110 D16 -0.02472 0.00000 0.00138 -0.00057 0.00081 -0.02391 D17 3.11006 0.00000 0.00071 -0.00020 0.00050 3.11056 D18 3.12521 0.00001 0.00000 0.00054 0.00054 3.12576 D19 -0.02320 0.00001 -0.00067 0.00091 0.00024 -0.02296 D20 -0.25360 -0.00001 -0.00098 0.00062 -0.00035 -0.25395 D21 1.88874 -0.00001 -0.00145 0.00078 -0.00066 1.88807 D22 -2.39424 -0.00000 -0.00080 0.00036 -0.00043 -2.39467 D23 2.89442 -0.00001 -0.00034 0.00028 -0.00007 2.89435 D24 -1.24643 -0.00001 -0.00081 0.00044 -0.00038 -1.24681 D25 0.75378 0.00000 -0.00017 0.00002 -0.00015 0.75363 D26 2.08712 -0.00000 -0.00029 0.00022 -0.00007 2.08705 D27 -2.13098 0.00000 0.00037 -0.00025 0.00011 -2.13087 D28 -0.02457 0.00000 0.00002 0.00005 0.00007 -0.02450 D29 -1.06096 -0.00000 -0.00093 0.00057 -0.00036 -1.06132 D30 1.00412 0.00000 -0.00027 0.00009 -0.00018 1.00395 D31 3.11053 0.00000 -0.00062 0.00040 -0.00022 3.11031 D32 0.80231 -0.00001 0.00048 -0.00046 0.00002 0.80233 D33 2.93789 -0.00000 0.00064 -0.00056 0.00008 2.93797 D34 -1.30314 -0.00000 0.00055 -0.00043 0.00011 -1.30303 D35 -1.33153 0.00000 0.00095 -0.00061 0.00034 -1.33120 D36 0.80404 0.00001 0.00111 -0.00071 0.00040 0.80444 D37 2.84619 0.00000 0.00102 -0.00059 0.00043 2.84663 D38 2.93948 -0.00000 0.00036 -0.00019 0.00017 2.93964 D39 -1.20813 0.00000 0.00052 -0.00029 0.00023 -1.20790 D40 0.83402 -0.00000 0.00043 -0.00017 0.00026 0.83428 D41 -1.07254 0.00000 -0.00066 0.00033 -0.00033 -1.07287 D42 0.94067 0.00000 -0.00063 0.00005 -0.00058 0.94008 D43 3.00384 0.00000 -0.00096 0.00003 -0.00093 3.00291 D44 3.07672 0.00000 -0.00083 0.00043 -0.00040 3.07632 D45 -1.19326 0.00000 -0.00080 0.00015 -0.00066 -1.19391 D46 0.86991 -0.00000 -0.00113 0.00013 -0.00101 0.86891 D47 1.02880 -0.00000 -0.00093 0.00044 -0.00050 1.02830 D48 3.04201 -0.00000 -0.00090 0.00015 -0.00075 3.04125 D49 -1.17801 -0.00000 -0.00123 0.00013 -0.00110 -1.17911 D50 1.92048 -0.00001 0.00219 -0.00046 0.00173 1.92221 D51 -1.22505 0.00000 0.00266 -0.00014 0.00252 -1.22254 D52 -2.18867 0.00000 0.00211 -0.00007 0.00205 -2.18662 D53 0.94899 0.00001 0.00258 0.00025 0.00283 0.95182 D54 -0.12653 -0.00001 0.00151 -0.00003 0.00148 -0.12505 D55 3.01112 0.00000 0.00198 0.00029 0.00227 3.01339 D56 -3.13301 0.00000 -0.00049 0.00038 -0.00011 -3.13312 D57 0.00878 -0.00001 -0.00010 -0.00027 -0.00038 0.00841 D58 0.01263 -0.00001 -0.00097 0.00005 -0.00092 0.01172 D59 -3.12876 -0.00002 -0.00058 -0.00060 -0.00119 -3.12994 D60 -1.10700 0.00001 0.00210 0.00103 0.00313 -1.10387 D61 0.97222 0.00001 0.00297 0.00042 0.00339 0.97561 D62 3.07800 0.00000 0.00225 0.00077 0.00301 3.08101 D63 2.03065 0.00002 0.00257 0.00135 0.00392 2.03456 D64 -2.17333 0.00002 0.00344 0.00074 0.00418 -2.16915 D65 -0.06755 0.00001 0.00272 0.00109 0.00380 -0.06374 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009308 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-3.377768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011378 -0.026199 0.010480 2 6 0 0.006342 -0.050720 1.519104 3 6 0 1.115122 0.000525 2.269298 4 6 0 2.491834 0.059610 1.639366 5 6 0 2.485372 -0.300290 0.147094 6 6 0 1.340257 0.424610 -0.588876 7 1 0 1.443417 1.497183 -0.371623 8 6 0 1.393492 0.263201 -2.099625 9 6 0 1.399500 1.333586 -2.901960 10 1 0 1.429423 1.238802 -3.985004 11 1 0 1.374634 2.346215 -2.505740 12 6 0 1.443503 -1.136795 -2.667751 13 1 0 2.358474 -1.660998 -2.362482 14 1 0 0.602083 -1.750265 -2.320792 15 1 0 1.417200 -1.119740 -3.761548 16 1 0 3.450982 -0.045177 -0.306936 17 1 0 2.359462 -1.386186 0.040507 18 1 0 2.911104 1.068945 1.781839 19 1 0 3.171346 -0.614173 2.181625 20 6 0 1.069422 0.011961 3.775475 21 1 0 1.598137 -0.854613 4.197182 22 1 0 1.566577 0.905136 4.180364 23 1 0 0.041338 -0.001190 4.151833 24 1 0 -0.964069 -0.107340 2.013399 25 1 0 -0.283761 -1.023688 -0.368851 26 1 0 -0.805625 0.646231 -0.341789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508927 0.000000 3 C 2.524277 1.339705 0.000000 4 C 2.987759 2.490844 1.515138 0.000000 5 C 2.515462 2.844342 2.543978 1.535071 0.000000 6 C 1.545759 2.539458 2.898222 2.534643 1.542213 7 H 2.140823 2.834790 3.053232 2.685120 2.141412 8 C 2.551461 3.888178 4.385655 3.902288 2.560756 9 C 3.510256 4.837664 5.347881 4.841472 3.625658 10 H 4.431707 5.829514 6.383448 5.844035 4.534101 11 H 3.725686 4.880255 5.326405 4.864010 3.908357 12 C 3.243921 4.557932 5.076985 4.591474 3.115860 13 H 3.730913 4.815831 5.075428 4.358103 2.857552 14 H 2.963709 4.241246 4.939373 4.746542 3.426320 15 H 4.179099 5.569435 6.141445 5.631659 4.134003 16 H 3.476931 3.898717 3.477832 2.172334 1.097101 17 H 2.733377 3.083325 2.904971 2.159676 1.098355 18 H 3.588586 3.124151 2.145854 1.102199 2.174498 19 H 3.897347 3.282326 2.147928 1.099893 2.169884 20 C 3.917240 2.495051 1.506914 2.566805 3.907373 21 H 4.561281 3.217477 2.163632 2.859532 4.183022 22 H 4.554696 3.229597 2.162015 2.833317 4.308654 23 H 4.141764 2.633427 2.167245 3.510145 4.701137 24 H 2.219434 1.090519 2.097655 3.480092 3.926699 25 H 1.101394 2.143642 3.156852 3.593104 2.908195 26 H 1.098674 2.146615 3.305145 3.891316 3.459129 6 7 8 9 10 6 C 0.000000 7 H 1.099206 0.000000 8 C 1.520279 2.123957 0.000000 9 C 2.485982 2.536000 1.337722 0.000000 10 H 3.493501 3.622635 2.123145 1.087596 0.000000 11 H 2.714427 2.297834 2.122317 1.087670 1.848672 12 C 2.601992 3.494287 1.511707 2.481848 2.716397 13 H 2.920993 3.843820 2.168600 3.190329 3.450297 14 H 2.876546 3.879823 2.174693 3.237864 3.519746 15 H 3.529417 4.282589 2.162193 2.599618 2.369135 16 H 2.180677 2.532465 2.746288 3.583813 4.389019 17 H 2.171148 3.053327 2.869449 4.120291 4.894923 18 H 2.915993 2.641002 4.244777 4.928788 5.956569 19 H 3.479602 3.736661 4.718013 5.725036 6.670467 20 C 4.392174 4.420880 5.889392 6.814968 7.865099 21 H 4.960773 5.140901 6.398528 7.431386 8.447427 22 H 4.798727 4.591979 6.315085 7.097239 8.173334 23 H 4.933844 4.967152 6.401480 7.306314 8.347004 24 H 3.516351 3.749508 4.755245 5.641230 6.597101 25 H 2.187101 3.055805 2.732186 3.847954 4.596784 26 H 2.171400 2.404828 2.841270 3.448117 4.315043 11 12 13 14 15 11 H 0.000000 12 C 3.487455 0.000000 13 H 4.128706 1.097793 0.000000 14 H 4.172792 1.097595 1.759152 0.000000 15 H 3.686693 1.094247 1.770972 1.771371 0.000000 16 H 3.855479 3.285582 2.833676 3.883191 4.150338 17 H 4.624292 2.869815 2.418652 2.965918 3.926127 18 H 4.730274 5.178609 4.993334 5.487359 6.144203 19 H 5.827817 5.174458 4.733446 5.306937 6.217229 20 C 6.707873 6.555512 6.491145 6.363044 7.629444 21 H 7.431313 6.872470 6.652636 6.654195 7.965201 22 H 6.842334 7.147119 7.072551 7.088472 8.197342 23 H 7.184098 7.054246 7.110582 6.728192 8.109608 24 H 5.649078 5.363706 5.709770 4.892571 6.328144 25 H 4.321205 2.877703 3.370776 2.263340 3.796431 26 H 3.510863 3.694301 4.406589 3.411934 4.444588 16 17 18 19 20 16 H 0.000000 17 H 1.763643 0.000000 18 H 2.428110 3.060100 0.000000 19 H 2.568051 2.416515 1.749411 0.000000 20 C 4.726645 4.191540 2.912660 2.711178 0.000000 21 H 4.937135 4.259124 3.355270 2.568125 1.099240 22 H 4.958824 4.797629 2.754543 2.979688 1.099482 23 H 5.613219 4.918832 3.872675 3.748922 1.094885 24 H 4.988035 4.071070 4.056381 4.169753 2.693368 25 H 3.861298 2.699186 4.383119 4.313976 4.480972 26 H 4.312536 3.780826 4.301460 4.875709 4.568366 21 22 23 24 25 21 H 0.000000 22 H 1.760113 0.000000 23 H 1.775954 1.774428 0.000000 24 H 3.448511 3.482100 2.365378 0.000000 25 H 4.941536 5.276312 4.646264 2.641520 0.000000 26 H 5.350969 5.113144 4.618348 2.477879 1.749773 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 -0.046635 -1.293955 -0.181763 2 6 0 1.459873 -1.211158 -0.160811 3 6 0 2.158828 -0.081493 0.012759 4 6 0 1.467405 1.256460 0.178468 5 6 0 -0.013635 1.220941 -0.223653 6 6 0 -0.716231 -0.015746 0.372488 7 1 0 -0.530695 -0.002815 1.455846 8 6 0 -2.223336 -0.010920 0.172844 9 6 0 -3.051726 -0.136959 1.215622 10 1 0 -4.132319 -0.143624 1.092582 11 1 0 -2.680296 -0.238415 2.232860 12 6 0 -2.757854 0.144052 -1.232692 13 1 0 -2.480266 1.115334 -1.662466 14 1 0 -2.358795 -0.622103 -1.909798 15 1 0 -3.849505 0.070702 -1.249827 16 1 0 -0.516134 2.139183 0.104915 17 1 0 -0.087309 1.191218 -1.319132 18 1 0 1.565877 1.586586 1.225446 19 1 0 1.995829 2.017143 -0.414737 20 6 0 3.664794 -0.065204 0.063668 21 1 0 4.084315 0.558181 -0.738655 22 1 0 4.024812 0.364048 1.009707 23 1 0 4.086416 -1.071117 -0.031976 24 1 0 1.997822 -2.150774 -0.291062 25 1 0 -0.388445 -1.488915 -1.210465 26 1 0 -0.380211 -2.160740 0.405174 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0521041 0.7093634 0.6717540 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 527.0894770974 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001770 -0.000028 0.000007 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.676929704 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000027148 0.000007248 -0.000017534 2 6 0.000001511 -0.000007013 0.000034420 3 6 -0.000022945 0.000000828 -0.000019279 4 6 0.000007808 -0.000002877 0.000002830 5 6 -0.000008014 -0.000019242 -0.000000878 6 6 0.000068075 0.000027246 0.000024212 7 1 0.000001201 -0.000008882 -0.000007271 8 6 -0.000039119 -0.000003249 -0.000038448 9 6 -0.000019419 0.000006178 0.000009140 10 1 0.000002953 -0.000002754 -0.000001136 11 1 0.000003208 -0.000003162 0.000004292 12 6 0.000035440 0.000000675 -0.000017589 13 1 -0.000020868 -0.000009826 0.000016141 14 1 -0.000007682 -0.000000347 0.000004512 15 1 0.000003378 0.000007452 0.000005821 16 1 -0.000005649 0.000002340 0.000003644 17 1 0.000002721 0.000005746 -0.000001764 18 1 -0.000000689 -0.000005665 0.000005720 19 1 -0.000002284 0.000007616 -0.000005085 20 6 -0.000007132 0.000002393 0.000011916 21 1 0.000007713 0.000007449 -0.000003469 22 1 0.000007181 -0.000005470 0.000004388 23 1 0.000001703 -0.000000513 -0.000007889 24 1 0.000003381 0.000014811 -0.000005264 25 1 0.000013319 -0.000000202 -0.000009093 26 1 0.000001356 -0.000020781 0.000007664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068075 RMS 0.000015066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020406 RMS 0.000007135 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= -5.18D-07 DEPred=-3.38D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00404 0.00523 0.00622 0.00647 Eigenvalues --- 0.01081 0.01224 0.01650 0.01725 0.02775 Eigenvalues --- 0.02929 0.03142 0.03242 0.04054 0.04384 Eigenvalues --- 0.04951 0.05229 0.05423 0.05727 0.06102 Eigenvalues --- 0.06972 0.07010 0.07152 0.07389 0.07942 Eigenvalues --- 0.08116 0.09511 0.09599 0.09996 0.11958 Eigenvalues --- 0.14396 0.15905 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16045 0.16052 0.16096 0.16488 Eigenvalues --- 0.18772 0.19427 0.23077 0.24956 0.25173 Eigenvalues --- 0.25883 0.27800 0.28102 0.28536 0.30541 Eigenvalues --- 0.31018 0.31199 0.31496 0.31618 0.31890 Eigenvalues --- 0.31963 0.32014 0.32041 0.32091 0.32153 Eigenvalues --- 0.32222 0.32230 0.32266 0.32407 0.32744 Eigenvalues --- 0.32843 0.33290 0.33388 0.33564 0.34541 Eigenvalues --- 0.54454 0.56470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.59170577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85676 -0.73061 -0.32770 0.18943 0.03242 RFO-DIIS coefs: -0.02030 Iteration 1 RMS(Cart)= 0.00137543 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85146 0.00002 0.00022 -0.00006 0.00016 2.85162 R2 2.92106 0.00001 -0.00021 0.00010 -0.00011 2.92095 R3 2.08133 0.00000 -0.00007 0.00008 0.00000 2.08134 R4 2.07619 -0.00002 -0.00019 0.00012 -0.00007 2.07612 R5 2.53168 -0.00001 -0.00011 0.00007 -0.00004 2.53164 R6 2.06078 -0.00001 -0.00009 0.00005 -0.00004 2.06075 R7 2.86320 0.00001 0.00016 -0.00011 0.00005 2.86325 R8 2.84765 0.00000 -0.00002 0.00008 0.00005 2.84771 R9 2.90086 0.00000 0.00014 -0.00007 0.00008 2.90094 R10 2.08285 -0.00000 -0.00011 0.00008 -0.00003 2.08282 R11 2.07850 -0.00001 -0.00018 0.00013 -0.00005 2.07845 R12 2.91436 -0.00000 0.00025 -0.00017 0.00008 2.91444 R13 2.07322 -0.00001 -0.00014 0.00010 -0.00003 2.07319 R14 2.07559 -0.00001 -0.00006 0.00003 -0.00003 2.07556 R15 2.07720 -0.00001 -0.00004 0.00002 -0.00002 2.07718 R16 2.87291 0.00002 0.00002 0.00005 0.00006 2.87297 R17 2.52793 -0.00001 -0.00004 0.00003 -0.00002 2.52791 R18 2.85671 -0.00000 0.00001 -0.00003 -0.00001 2.85670 R19 2.05526 0.00000 -0.00002 0.00002 -0.00000 2.05525 R20 2.05540 -0.00000 -0.00005 0.00004 -0.00001 2.05539 R21 2.07453 -0.00001 -0.00017 0.00011 -0.00006 2.07447 R22 2.07415 0.00001 -0.00004 0.00007 0.00004 2.07419 R23 2.06783 -0.00001 0.00003 -0.00004 -0.00001 2.06782 R24 2.07726 -0.00000 -0.00012 0.00010 -0.00002 2.07724 R25 2.07772 0.00000 -0.00010 0.00009 -0.00001 2.07771 R26 2.06903 -0.00000 0.00001 -0.00002 -0.00001 2.06902 A1 1.96290 -0.00000 -0.00008 -0.00003 -0.00011 1.96279 A2 1.90978 0.00001 -0.00042 0.00035 -0.00007 1.90971 A3 1.91665 -0.00001 -0.00003 0.00006 0.00003 1.91668 A4 1.92499 -0.00001 0.00001 -0.00015 -0.00014 1.92485 A5 1.90637 0.00001 0.00048 -0.00023 0.00025 1.90662 A6 1.83909 -0.00000 0.00005 -0.00000 0.00005 1.83914 A7 2.17603 -0.00001 -0.00017 0.00005 -0.00012 2.17591 A8 2.03037 -0.00000 0.00008 -0.00003 0.00005 2.03042 A9 2.07676 0.00001 0.00009 -0.00001 0.00007 2.07683 A10 2.11846 0.00001 0.00020 -0.00014 0.00006 2.11852 A11 2.13517 0.00001 -0.00005 0.00010 0.00004 2.13521 A12 2.02953 -0.00001 -0.00015 0.00004 -0.00010 2.02943 A13 1.97273 0.00000 -0.00011 0.00014 0.00003 1.97276 A14 1.90457 -0.00000 -0.00007 -0.00006 -0.00013 1.90444 A15 1.90974 -0.00000 0.00020 -0.00013 0.00007 1.90981 A16 1.91980 0.00000 -0.00006 0.00004 -0.00003 1.91977 A17 1.91585 -0.00000 0.00002 0.00001 0.00003 1.91587 A18 1.83614 -0.00000 0.00004 -0.00002 0.00002 1.83616 A19 1.93568 -0.00000 -0.00012 0.00005 -0.00007 1.93560 A20 1.92206 0.00000 0.00000 0.00000 0.00000 1.92206 A21 1.90351 -0.00000 0.00001 0.00000 0.00002 1.90353 A22 1.92488 -0.00000 0.00008 -0.00012 -0.00003 1.92484 A23 1.91058 0.00000 0.00003 0.00002 0.00005 1.91062 A24 1.86568 -0.00000 -0.00001 0.00005 0.00004 1.86572 A25 1.90408 -0.00000 -0.00003 -0.00013 -0.00016 1.90391 A26 1.86503 0.00001 0.00011 0.00000 0.00011 1.86514 A27 1.96597 -0.00002 0.00015 -0.00013 0.00002 1.96599 A28 1.86988 -0.00000 -0.00023 0.00020 -0.00003 1.86985 A29 1.98048 0.00002 -0.00009 0.00018 0.00009 1.98057 A30 1.87205 -0.00000 0.00009 -0.00011 -0.00003 1.87202 A31 2.10740 -0.00001 0.00007 -0.00012 -0.00005 2.10735 A32 2.06343 -0.00001 -0.00015 0.00013 -0.00002 2.06340 A33 2.11235 0.00002 0.00008 -0.00001 0.00007 2.11242 A34 2.12664 0.00000 -0.00005 0.00003 -0.00002 2.12661 A35 2.12511 -0.00001 -0.00003 -0.00001 -0.00004 2.12507 A36 2.03144 0.00001 0.00008 -0.00002 0.00006 2.03150 A37 1.94474 0.00001 0.00029 -0.00008 0.00021 1.94495 A38 1.95353 -0.00001 -0.00024 0.00005 -0.00019 1.95335 A39 1.93953 -0.00001 0.00011 -0.00013 -0.00002 1.93951 A40 1.85891 -0.00001 -0.00004 -0.00002 -0.00007 1.85884 A41 1.88119 0.00001 -0.00001 0.00012 0.00011 1.88131 A42 1.88206 0.00001 -0.00012 0.00007 -0.00005 1.88201 A43 1.94215 -0.00000 -0.00005 -0.00001 -0.00006 1.94209 A44 1.93963 0.00001 -0.00002 0.00008 0.00006 1.93969 A45 1.95191 -0.00001 0.00000 -0.00003 -0.00002 1.95189 A46 1.85631 -0.00001 0.00008 -0.00012 -0.00004 1.85627 A47 1.88630 0.00001 -0.00003 0.00005 0.00002 1.88632 A48 1.88363 0.00000 0.00003 0.00001 0.00004 1.88368 D1 -0.25626 0.00000 -0.00086 -0.00007 -0.00094 -0.25719 D2 2.87746 -0.00000 -0.00095 0.00000 -0.00095 2.87651 D3 1.88946 -0.00001 -0.00121 -0.00003 -0.00124 1.88823 D4 -1.26001 -0.00001 -0.00129 0.00005 -0.00125 -1.26126 D5 -2.38305 -0.00001 -0.00140 0.00020 -0.00120 -2.38425 D6 0.75066 -0.00001 -0.00149 0.00028 -0.00121 0.74945 D7 0.78377 0.00000 0.00066 0.00022 0.00088 0.78465 D8 -1.23231 0.00000 0.00089 0.00005 0.00094 -1.23137 D9 2.99946 0.00001 0.00063 0.00026 0.00089 3.00035 D10 -1.35339 -0.00000 0.00124 -0.00010 0.00114 -1.35225 D11 2.91372 -0.00000 0.00147 -0.00027 0.00120 2.91492 D12 0.86230 0.00001 0.00122 -0.00007 0.00115 0.86345 D13 2.91639 0.00000 0.00091 0.00012 0.00102 2.91741 D14 0.90031 -0.00000 0.00114 -0.00006 0.00108 0.90139 D15 -1.15110 0.00001 0.00088 0.00015 0.00103 -1.15007 D16 -0.02391 -0.00000 0.00062 -0.00029 0.00033 -0.02357 D17 3.11056 -0.00000 0.00044 -0.00016 0.00028 3.11084 D18 3.12576 0.00000 0.00071 -0.00037 0.00034 3.12610 D19 -0.02296 0.00000 0.00053 -0.00024 0.00029 -0.02267 D20 -0.25395 0.00000 -0.00017 0.00044 0.00027 -0.25368 D21 1.88807 0.00001 -0.00038 0.00055 0.00017 1.88824 D22 -2.39467 0.00000 -0.00026 0.00042 0.00016 -2.39451 D23 2.89435 -0.00000 -0.00000 0.00033 0.00033 2.89468 D24 -1.24681 0.00000 -0.00021 0.00043 0.00022 -1.24659 D25 0.75363 -0.00000 -0.00009 0.00030 0.00021 0.75385 D26 2.08705 0.00000 0.00010 -0.00002 0.00007 2.08712 D27 -2.13087 -0.00000 0.00015 -0.00012 0.00002 -2.13084 D28 -0.02450 0.00000 0.00017 -0.00007 0.00011 -0.02439 D29 -1.06132 0.00000 -0.00008 0.00009 0.00002 -1.06131 D30 1.00395 -0.00000 -0.00003 -0.00001 -0.00003 1.00391 D31 3.11031 0.00000 -0.00000 0.00005 0.00005 3.11036 D32 0.80233 0.00000 -0.00009 -0.00018 -0.00027 0.80206 D33 2.93797 0.00000 -0.00006 -0.00030 -0.00036 2.93761 D34 -1.30303 0.00000 -0.00006 -0.00023 -0.00029 -1.30332 D35 -1.33120 0.00000 0.00012 -0.00023 -0.00011 -1.33130 D36 0.80444 -0.00000 0.00015 -0.00035 -0.00019 0.80425 D37 2.84663 0.00000 0.00015 -0.00028 -0.00013 2.84650 D38 2.93964 0.00000 0.00011 -0.00023 -0.00013 2.93952 D39 -1.20790 0.00000 0.00013 -0.00035 -0.00022 -1.20812 D40 0.83428 0.00000 0.00013 -0.00029 -0.00016 0.83413 D41 -1.07287 -0.00000 -0.00026 -0.00006 -0.00032 -1.07319 D42 0.94008 0.00000 -0.00027 -0.00002 -0.00029 0.93979 D43 3.00291 0.00001 -0.00036 0.00008 -0.00029 3.00262 D44 3.07632 -0.00000 -0.00024 -0.00002 -0.00026 3.07606 D45 -1.19391 0.00000 -0.00025 0.00002 -0.00022 -1.19414 D46 0.86891 0.00001 -0.00034 0.00012 -0.00022 0.86869 D47 1.02830 -0.00000 -0.00030 -0.00002 -0.00032 1.02798 D48 3.04125 0.00000 -0.00031 0.00002 -0.00028 3.04097 D49 -1.17911 0.00001 -0.00040 0.00012 -0.00028 -1.17939 D50 1.92221 0.00000 0.00119 -0.00006 0.00114 1.92334 D51 -1.22254 -0.00000 0.00124 -0.00002 0.00122 -1.22132 D52 -2.18662 -0.00000 0.00120 -0.00020 0.00100 -2.18562 D53 0.95182 -0.00001 0.00124 -0.00016 0.00108 0.95290 D54 -0.12505 0.00001 0.00092 0.00009 0.00101 -0.12405 D55 3.01339 0.00000 0.00097 0.00012 0.00109 3.01448 D56 -3.13312 -0.00000 -0.00048 0.00020 -0.00029 -3.13340 D57 0.00841 0.00000 -0.00029 0.00012 -0.00018 0.00823 D58 0.01172 -0.00000 -0.00053 0.00016 -0.00037 0.01135 D59 -3.12994 0.00000 -0.00034 0.00008 -0.00026 -3.13020 D60 -1.10387 0.00002 0.00334 0.00023 0.00357 -1.10030 D61 0.97561 0.00001 0.00332 0.00018 0.00350 0.97911 D62 3.08101 0.00001 0.00308 0.00021 0.00329 3.08430 D63 2.03456 0.00002 0.00338 0.00026 0.00364 2.03821 D64 -2.16915 0.00001 0.00336 0.00022 0.00358 -2.16557 D65 -0.06374 0.00000 0.00312 0.00025 0.00337 -0.06037 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006343 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-1.219714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011168 -0.027416 0.010453 2 6 0 0.006408 -0.051081 1.519175 3 6 0 1.115189 0.000585 2.269301 4 6 0 2.491929 0.059733 1.639369 5 6 0 2.485559 -0.300243 0.147074 6 6 0 1.340126 0.424312 -0.588828 7 1 0 1.442803 1.496867 -0.371321 8 6 0 1.393409 0.263326 -2.099653 9 6 0 1.400074 1.333979 -2.901608 10 1 0 1.430308 1.239536 -3.984671 11 1 0 1.375561 2.346461 -2.505005 12 6 0 1.442598 -1.136534 -2.668166 13 1 0 2.355399 -1.662830 -2.360126 14 1 0 0.598749 -1.748358 -2.324149 15 1 0 1.419770 -1.118988 -3.762028 16 1 0 3.451028 -0.044749 -0.307002 17 1 0 2.360040 -1.386171 0.040519 18 1 0 2.910963 1.069158 1.781770 19 1 0 3.171552 -0.613854 2.181678 20 6 0 1.069605 0.012539 3.775506 21 1 0 1.598551 -0.853785 4.197407 22 1 0 1.566626 0.905914 4.180106 23 1 0 0.041550 -0.000739 4.151926 24 1 0 -0.964012 -0.107400 2.013445 25 1 0 -0.282289 -1.025474 -0.368290 26 1 0 -0.806141 0.643842 -0.342296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509010 0.000000 3 C 2.524254 1.339684 0.000000 4 C 2.987718 2.490892 1.515165 0.000000 5 C 2.515302 2.844456 2.544063 1.535111 0.000000 6 C 1.545700 2.539386 2.898110 2.534646 1.542254 7 H 2.140846 2.834317 3.052716 2.684939 2.141420 8 C 2.551453 3.888257 4.385681 3.902369 2.560895 9 C 3.510712 4.837770 5.347654 4.841109 3.625386 10 H 4.432159 5.829709 6.383296 5.843698 4.533850 11 H 3.726370 4.880247 5.325874 4.863255 3.907770 12 C 3.243236 4.557924 5.077284 4.592059 3.116525 13 H 3.727582 4.812949 5.073132 4.356814 2.856509 14 H 2.963782 4.242965 4.942195 4.750032 3.429874 15 H 4.179799 5.570379 6.141917 5.631519 4.133683 16 H 3.476762 3.898765 3.477864 2.172360 1.097083 17 H 2.733083 3.083581 2.905205 2.159712 1.098340 18 H 3.588716 3.124153 2.145772 1.102183 2.174502 19 H 3.897157 3.282341 2.147986 1.099866 2.169919 20 C 3.917306 2.495088 1.506942 2.566771 3.907464 21 H 4.561213 3.217481 2.163604 2.859405 4.183108 22 H 4.554837 3.229655 2.162080 2.833293 4.308665 23 H 4.141894 2.633467 2.167251 3.510122 4.701246 24 H 2.219524 1.090500 2.097666 3.480143 3.926840 25 H 1.101396 2.143668 3.156363 3.592305 2.907326 26 H 1.098636 2.146679 3.305409 3.891716 3.459201 6 7 8 9 10 6 C 0.000000 7 H 1.099194 0.000000 8 C 1.520311 2.123957 0.000000 9 C 2.485969 2.535885 1.337713 0.000000 10 H 3.493490 3.622523 2.123121 1.087593 0.000000 11 H 2.714341 2.297594 2.122282 1.087665 1.848700 12 C 2.601997 3.494324 1.511700 2.481882 2.716440 13 H 2.919664 3.843419 2.168720 3.191664 3.452342 14 H 2.877755 3.880393 2.174570 3.236724 3.518002 15 H 3.529492 4.282537 2.162170 2.599569 2.369032 16 H 2.180676 2.532525 2.746324 3.583195 4.388387 17 H 2.171209 3.053334 2.869765 4.120300 4.894987 18 H 2.916006 2.640877 4.244735 4.928179 5.955939 19 H 3.479600 3.736512 4.718159 5.724683 6.670146 20 C 4.392055 4.420258 5.889417 6.814636 7.864857 21 H 4.960682 5.140341 6.398671 7.431132 8.447290 22 H 4.798538 4.591301 6.314926 7.096594 8.172727 23 H 4.933732 4.966498 6.401522 7.306121 8.346924 24 H 3.516190 3.748805 4.755254 5.641296 6.597302 25 H 2.186949 3.055840 2.732505 3.849034 4.597985 26 H 2.171505 2.405462 2.840971 3.448732 4.315490 11 12 13 14 15 11 H 0.000000 12 C 3.487459 0.000000 13 H 4.129829 1.097762 0.000000 14 H 4.171773 1.097614 1.759099 0.000000 15 H 3.686651 1.094241 1.771015 1.771349 0.000000 16 H 3.854435 3.286469 2.834415 3.886728 4.149361 17 H 4.624007 2.870713 2.416539 2.970687 3.926176 18 H 4.729208 5.179103 4.992767 5.490292 6.143724 19 H 5.827011 5.175274 4.732277 5.311204 6.217036 20 C 6.707132 6.555944 6.488922 6.366180 7.630032 21 H 7.430588 6.873163 6.650460 6.658120 7.965859 22 H 6.841227 7.147433 7.070732 7.091352 8.197517 23 H 7.183569 7.054546 7.107972 6.730839 8.110526 24 H 5.649020 5.363615 5.706661 4.893841 6.329440 25 H 4.322495 2.876977 3.366160 2.263663 3.797789 26 H 3.512271 3.692728 4.403148 3.409410 4.444864 16 17 18 19 20 16 H 0.000000 17 H 1.763644 0.000000 18 H 2.428051 3.060084 0.000000 19 H 2.568174 2.416524 1.749390 0.000000 20 C 4.726662 4.191866 2.912392 2.711243 0.000000 21 H 4.937197 4.259462 3.354912 2.568085 1.099228 22 H 4.958717 4.797847 2.754252 2.979798 1.099477 23 H 5.613245 4.919195 3.872447 3.748960 1.094881 24 H 4.988084 4.071488 4.056278 4.169855 2.693482 25 H 3.860470 2.697986 4.382590 4.312863 4.480640 26 H 4.312643 3.780503 4.302257 4.875889 4.568726 21 22 23 24 25 21 H 0.000000 22 H 1.760073 0.000000 23 H 1.775953 1.774449 0.000000 24 H 3.448698 3.482148 2.365510 0.000000 25 H 4.940914 5.276045 4.646214 2.642019 0.000000 26 H 5.351107 5.113788 4.618669 2.477660 1.749775 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 -0.046721 -1.293954 -0.180783 2 6 0 1.459876 -1.211423 -0.159191 3 6 0 2.158822 -0.081548 0.012886 4 6 0 1.467478 1.256739 0.176462 5 6 0 -0.013608 1.220730 -0.225604 6 6 0 -0.716155 -0.015206 0.372255 7 1 0 -0.530298 -0.000950 1.455528 8 6 0 -2.223358 -0.010623 0.173090 9 6 0 -3.051366 -0.134235 1.216449 10 1 0 -4.132006 -0.140767 1.093833 11 1 0 -2.679528 -0.233638 2.233734 12 6 0 -2.758280 0.141192 -1.232629 13 1 0 -2.477742 1.109887 -1.666229 14 1 0 -2.362165 -0.628800 -1.907137 15 1 0 -3.850166 0.071284 -1.248797 16 1 0 -0.516091 2.139368 0.101822 17 1 0 -0.087314 1.189580 -1.321025 18 1 0 1.565948 1.588356 1.222952 19 1 0 1.995958 2.016500 -0.417825 20 6 0 3.664800 -0.065189 0.064230 21 1 0 4.084499 0.557052 -0.738871 22 1 0 4.024595 0.365454 1.009717 23 1 0 4.086427 -1.071239 -0.029878 24 1 0 1.997734 -2.151321 -0.287601 25 1 0 -0.388040 -1.489276 -1.209581 26 1 0 -0.380738 -2.160379 0.406365 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0520482 0.7093400 0.6717607 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 527.0878657587 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000822 -0.000025 0.000015 Ang= 0.09 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) = -390.676929903 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000031498 -0.000014582 0.000039559 2 6 0.000001256 -0.000004845 -0.000020251 3 6 0.000010783 0.000001320 0.000012682 4 6 -0.000020400 0.000000583 -0.000023717 5 6 -0.000017676 0.000008884 0.000006145 6 6 0.000061511 0.000011454 0.000006859 7 1 -0.000002964 -0.000001857 -0.000005059 8 6 -0.000009876 -0.000018483 -0.000004903 9 6 -0.000004965 0.000002680 0.000003288 10 1 -0.000000223 0.000001375 -0.000002947 11 1 -0.000000020 0.000001165 -0.000000148 12 6 0.000003028 0.000003810 -0.000017908 13 1 -0.000003509 -0.000002410 0.000010281 14 1 -0.000002527 -0.000002917 0.000001693 15 1 0.000000838 0.000004537 0.000002466 16 1 0.000005240 0.000000296 0.000001880 17 1 0.000000684 -0.000000269 -0.000002901 18 1 0.000007949 0.000000935 0.000006341 19 1 0.000003695 -0.000003749 0.000003069 20 6 -0.000012305 0.000004342 -0.000006468 21 1 0.000006891 -0.000000153 0.000000164 22 1 0.000005139 0.000000024 0.000001104 23 1 0.000000285 0.000000909 -0.000003536 24 1 -0.000003390 0.000002792 0.000001780 25 1 0.000005416 0.000002915 -0.000008495 26 1 -0.000003361 0.000001244 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061511 RMS 0.000011631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031110 RMS 0.000004974 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= -1.99D-07 DEPred=-1.22D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.00D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00344 0.00525 0.00617 0.00646 Eigenvalues --- 0.01088 0.01247 0.01663 0.01708 0.02766 Eigenvalues --- 0.02921 0.03155 0.03227 0.04058 0.04354 Eigenvalues --- 0.04951 0.05219 0.05388 0.05732 0.06079 Eigenvalues --- 0.06991 0.07016 0.07138 0.07188 0.07927 Eigenvalues --- 0.08052 0.09512 0.09679 0.09970 0.11935 Eigenvalues --- 0.13742 0.15858 0.15986 0.15997 0.16000 Eigenvalues --- 0.16007 0.16014 0.16060 0.16104 0.16232 Eigenvalues --- 0.18783 0.19390 0.23237 0.24944 0.25060 Eigenvalues --- 0.26024 0.27917 0.28190 0.28443 0.30586 Eigenvalues --- 0.31121 0.31166 0.31518 0.31598 0.31899 Eigenvalues --- 0.31942 0.32001 0.32036 0.32123 0.32183 Eigenvalues --- 0.32222 0.32233 0.32268 0.32402 0.32748 Eigenvalues --- 0.33220 0.33334 0.33518 0.33692 0.36957 Eigenvalues --- 0.54568 0.56582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.44428805D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.52844 -0.61950 0.09581 -0.00474 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060962 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85162 -0.00002 0.00006 -0.00009 -0.00003 2.85159 R2 2.92095 0.00003 -0.00003 0.00012 0.00009 2.92104 R3 2.08134 -0.00000 0.00001 -0.00001 -0.00001 2.08133 R4 2.07612 0.00000 -0.00003 0.00002 -0.00000 2.07612 R5 2.53164 0.00000 -0.00002 0.00001 -0.00000 2.53163 R6 2.06075 0.00000 -0.00001 0.00002 0.00000 2.06075 R7 2.86325 -0.00000 0.00002 -0.00002 -0.00000 2.86325 R8 2.84771 -0.00001 0.00002 -0.00005 -0.00002 2.84768 R9 2.90094 -0.00001 0.00003 -0.00004 -0.00002 2.90092 R10 2.08282 0.00000 -0.00001 0.00002 0.00001 2.08283 R11 2.07845 0.00001 -0.00002 0.00002 0.00001 2.07845 R12 2.91444 -0.00002 0.00002 -0.00005 -0.00003 2.91440 R13 2.07319 0.00000 -0.00001 0.00001 0.00000 2.07319 R14 2.07556 0.00000 -0.00001 0.00000 -0.00001 2.07555 R15 2.07718 -0.00000 -0.00001 -0.00000 -0.00001 2.07716 R16 2.87297 0.00001 0.00003 0.00001 0.00004 2.87301 R17 2.52791 0.00000 -0.00001 0.00001 0.00001 2.52792 R18 2.85670 -0.00000 -0.00001 -0.00001 -0.00001 2.85668 R19 2.05525 0.00000 -0.00000 0.00000 0.00000 2.05526 R20 2.05539 0.00000 -0.00000 -0.00000 -0.00000 2.05538 R21 2.07447 0.00000 -0.00002 0.00000 -0.00002 2.07445 R22 2.07419 0.00000 0.00002 -0.00000 0.00002 2.07421 R23 2.06782 -0.00000 -0.00001 -0.00000 -0.00001 2.06780 R24 2.07724 0.00000 -0.00000 0.00001 0.00000 2.07724 R25 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 R26 2.06902 -0.00000 -0.00001 -0.00000 -0.00001 2.06902 A1 1.96279 -0.00000 -0.00005 0.00001 -0.00003 1.96276 A2 1.90971 0.00001 0.00001 0.00005 0.00006 1.90977 A3 1.91668 -0.00000 0.00001 -0.00001 0.00000 1.91668 A4 1.92485 -0.00001 -0.00008 -0.00002 -0.00010 1.92476 A5 1.90662 0.00000 0.00010 -0.00004 0.00006 1.90668 A6 1.83914 -0.00000 0.00001 -0.00000 0.00001 1.83915 A7 2.17591 -0.00000 -0.00005 0.00001 -0.00004 2.17587 A8 2.03042 0.00000 0.00002 0.00001 0.00002 2.03044 A9 2.07683 0.00000 0.00004 -0.00002 0.00002 2.07685 A10 2.11852 -0.00000 0.00002 0.00000 0.00002 2.11854 A11 2.13521 -0.00000 0.00002 -0.00003 -0.00000 2.13521 A12 2.02943 0.00000 -0.00004 0.00003 -0.00001 2.02942 A13 1.97276 0.00000 0.00003 0.00004 0.00007 1.97284 A14 1.90444 0.00000 -0.00006 0.00006 -0.00000 1.90444 A15 1.90981 -0.00000 0.00002 -0.00005 -0.00003 1.90979 A16 1.91977 -0.00000 -0.00001 0.00003 0.00003 1.91980 A17 1.91587 0.00000 0.00001 -0.00004 -0.00003 1.91585 A18 1.83616 -0.00000 -0.00000 -0.00005 -0.00005 1.83611 A19 1.93560 -0.00000 -0.00003 0.00003 0.00000 1.93560 A20 1.92206 -0.00000 -0.00000 -0.00003 -0.00003 1.92203 A21 1.90353 0.00000 0.00002 -0.00001 0.00001 1.90354 A22 1.92484 0.00000 -0.00002 0.00007 0.00004 1.92489 A23 1.91062 0.00000 0.00002 -0.00004 -0.00001 1.91061 A24 1.86572 -0.00000 0.00002 -0.00003 -0.00001 1.86571 A25 1.90391 -0.00000 -0.00008 0.00003 -0.00005 1.90386 A26 1.86514 0.00000 0.00006 -0.00004 0.00002 1.86516 A27 1.96599 -0.00001 -0.00003 0.00001 -0.00002 1.96596 A28 1.86985 0.00000 0.00002 0.00001 0.00003 1.86988 A29 1.98057 0.00001 0.00005 0.00001 0.00007 1.98064 A30 1.87202 -0.00000 -0.00001 -0.00002 -0.00004 1.87199 A31 2.10735 -0.00001 -0.00003 -0.00004 -0.00007 2.10729 A32 2.06340 0.00001 -0.00001 0.00008 0.00007 2.06347 A33 2.11242 -0.00000 0.00004 -0.00004 0.00000 2.11242 A34 2.12661 0.00000 -0.00001 0.00001 0.00001 2.12662 A35 2.12507 -0.00000 -0.00002 0.00001 -0.00001 2.12506 A36 2.03150 -0.00000 0.00002 -0.00003 -0.00000 2.03150 A37 1.94495 -0.00000 0.00008 -0.00005 0.00003 1.94498 A38 1.95335 0.00000 -0.00008 0.00004 -0.00004 1.95331 A39 1.93951 -0.00000 -0.00002 -0.00001 -0.00002 1.93949 A40 1.85884 -0.00000 -0.00004 0.00000 -0.00004 1.85880 A41 1.88131 0.00001 0.00007 0.00001 0.00008 1.88138 A42 1.88201 0.00000 -0.00001 0.00001 -0.00000 1.88201 A43 1.94209 -0.00000 -0.00003 0.00000 -0.00003 1.94206 A44 1.93969 0.00000 0.00003 -0.00003 0.00000 1.93969 A45 1.95189 -0.00000 -0.00001 0.00000 -0.00001 1.95188 A46 1.85627 -0.00000 -0.00003 -0.00000 -0.00004 1.85624 A47 1.88632 0.00000 0.00002 0.00002 0.00004 1.88636 A48 1.88368 0.00000 0.00003 0.00001 0.00003 1.88371 D1 -0.25719 0.00000 -0.00041 0.00014 -0.00027 -0.25746 D2 2.87651 -0.00000 -0.00043 0.00001 -0.00042 2.87609 D3 1.88823 -0.00000 -0.00054 0.00016 -0.00037 1.88785 D4 -1.26126 -0.00000 -0.00056 0.00004 -0.00052 -1.26178 D5 -2.38425 0.00000 -0.00051 0.00019 -0.00032 -2.38458 D6 0.74945 -0.00000 -0.00053 0.00006 -0.00047 0.74898 D7 0.78465 0.00000 0.00041 -0.00011 0.00029 0.78494 D8 -1.23137 0.00000 0.00039 -0.00011 0.00028 -1.23109 D9 3.00035 0.00001 0.00038 -0.00006 0.00032 3.00067 D10 -1.35225 -0.00000 0.00049 -0.00017 0.00031 -1.35194 D11 2.91492 -0.00000 0.00047 -0.00018 0.00030 2.91521 D12 0.86345 0.00000 0.00047 -0.00013 0.00034 0.86379 D13 2.91741 -0.00000 0.00046 -0.00014 0.00032 2.91773 D14 0.90139 -0.00000 0.00045 -0.00014 0.00030 0.90169 D15 -1.15007 0.00000 0.00044 -0.00009 0.00035 -1.14973 D16 -0.02357 -0.00000 0.00011 -0.00015 -0.00004 -0.02361 D17 3.11084 -0.00000 0.00010 -0.00020 -0.00010 3.11074 D18 3.12610 -0.00000 0.00013 -0.00002 0.00011 3.12622 D19 -0.02267 0.00000 0.00013 -0.00007 0.00005 -0.02262 D20 -0.25368 0.00000 0.00017 0.00013 0.00030 -0.25338 D21 1.88824 0.00001 0.00014 0.00024 0.00038 1.88862 D22 -2.39451 0.00000 0.00012 0.00019 0.00031 -2.39420 D23 2.89468 0.00000 0.00017 0.00018 0.00036 2.89504 D24 -1.24659 0.00001 0.00015 0.00030 0.00044 -1.24615 D25 0.75385 0.00000 0.00012 0.00024 0.00036 0.75421 D26 2.08712 0.00000 0.00004 0.00003 0.00007 2.08719 D27 -2.13084 -0.00000 -0.00000 0.00002 0.00001 -2.13083 D28 -0.02439 -0.00000 0.00005 0.00000 0.00005 -0.02434 D29 -1.06131 0.00000 0.00004 -0.00002 0.00001 -1.06129 D30 1.00391 -0.00000 -0.00000 -0.00004 -0.00004 1.00387 D31 3.11036 0.00000 0.00004 -0.00005 -0.00001 3.11036 D32 0.80206 0.00000 -0.00014 -0.00010 -0.00024 0.80182 D33 2.93761 0.00000 -0.00019 -0.00002 -0.00021 2.93740 D34 -1.30332 0.00000 -0.00016 -0.00007 -0.00023 -1.30356 D35 -1.33130 -0.00000 -0.00008 -0.00023 -0.00031 -1.33162 D36 0.80425 -0.00000 -0.00013 -0.00014 -0.00028 0.80397 D37 2.84650 -0.00000 -0.00010 -0.00020 -0.00030 2.84619 D38 2.93952 0.00000 -0.00008 -0.00017 -0.00025 2.93927 D39 -1.20812 0.00000 -0.00013 -0.00008 -0.00022 -1.20834 D40 0.83413 0.00000 -0.00010 -0.00013 -0.00024 0.83389 D41 -1.07319 -0.00000 -0.00014 0.00012 -0.00002 -1.07322 D42 0.93979 0.00000 -0.00010 0.00009 -0.00001 0.93978 D43 3.00262 0.00000 -0.00007 0.00007 0.00000 3.00262 D44 3.07606 0.00000 -0.00010 0.00009 -0.00001 3.07605 D45 -1.19414 0.00000 -0.00006 0.00006 -0.00000 -1.19414 D46 0.86869 0.00000 -0.00003 0.00004 0.00001 0.86870 D47 1.02798 0.00000 -0.00012 0.00011 -0.00002 1.02796 D48 3.04097 0.00000 -0.00009 0.00008 -0.00001 3.04096 D49 -1.17939 0.00000 -0.00006 0.00006 0.00000 -1.17938 D50 1.92334 -0.00000 0.00048 -0.00007 0.00041 1.92375 D51 -1.22132 -0.00000 0.00044 0.00005 0.00049 -1.22083 D52 -2.18562 -0.00000 0.00038 -0.00001 0.00037 -2.18524 D53 0.95290 -0.00000 0.00034 0.00011 0.00045 0.95336 D54 -0.12405 0.00000 0.00043 -0.00001 0.00042 -0.12362 D55 3.01448 0.00000 0.00039 0.00011 0.00050 3.01498 D56 -3.13340 -0.00000 -0.00016 0.00010 -0.00006 -3.13346 D57 0.00823 -0.00000 -0.00007 -0.00001 -0.00008 0.00815 D58 0.01135 0.00000 -0.00012 -0.00003 -0.00014 0.01121 D59 -3.13020 0.00000 -0.00003 -0.00013 -0.00016 -3.13036 D60 -1.10030 0.00001 0.00162 0.00001 0.00163 -1.09867 D61 0.97911 0.00000 0.00157 0.00000 0.00157 0.98068 D62 3.08430 0.00000 0.00149 0.00004 0.00153 3.08583 D63 2.03821 0.00001 0.00158 0.00013 0.00171 2.03992 D64 -2.16557 0.00000 0.00153 0.00012 0.00165 -2.16392 D65 -0.06037 0.00000 0.00145 0.00016 0.00161 -0.05876 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-2.703741D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011079 -0.027971 0.010495 2 6 0 0.006449 -0.051354 1.519206 3 6 0 1.115228 0.000561 2.269313 4 6 0 2.491970 0.059674 1.639384 5 6 0 2.485691 -0.300201 0.147074 6 6 0 1.340132 0.424158 -0.588787 7 1 0 1.442554 1.496718 -0.371217 8 6 0 1.393385 0.263335 -2.099651 9 6 0 1.400228 1.334136 -2.901412 10 1 0 1.430497 1.239895 -3.984493 11 1 0 1.375815 2.346544 -2.504620 12 6 0 1.442230 -1.136425 -2.668420 13 1 0 2.354092 -1.663605 -2.359142 14 1 0 0.597345 -1.747593 -2.325754 15 1 0 1.420968 -1.118580 -3.762302 16 1 0 3.451136 -0.044500 -0.306939 17 1 0 2.360385 -1.386141 0.040435 18 1 0 2.911089 1.069051 1.781915 19 1 0 3.171538 -0.613989 2.181673 20 6 0 1.069643 0.012920 3.775502 21 1 0 1.598695 -0.853239 4.197614 22 1 0 1.566613 0.906430 4.179865 23 1 0 0.041590 -0.000350 4.151913 24 1 0 -0.963980 -0.107529 2.013478 25 1 0 -0.281710 -1.026200 -0.368136 26 1 0 -0.806318 0.642886 -0.342409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508994 0.000000 3 C 2.524210 1.339682 0.000000 4 C 2.987677 2.490901 1.515164 0.000000 5 C 2.515278 2.844523 2.544116 1.535102 0.000000 6 C 1.545746 2.539381 2.898060 2.534626 1.542237 7 H 2.140894 2.834189 3.052544 2.684937 2.141419 8 C 2.551489 3.888283 4.385689 3.902403 2.560952 9 C 3.510887 4.837775 5.347527 4.840969 3.625266 10 H 4.432331 5.829746 6.383215 5.843598 4.533781 11 H 3.726607 4.880190 5.325597 4.862957 3.907501 12 C 3.243049 4.557967 5.077487 4.592362 3.116904 13 H 3.726192 4.811690 5.072162 4.356250 2.856100 14 H 2.964008 4.243832 4.943571 4.751646 3.431570 15 H 4.180214 5.570832 6.142177 5.631478 4.133595 16 H 3.476775 3.898810 3.477868 2.172331 1.097084 17 H 2.733013 3.083737 2.905384 2.159707 1.098335 18 H 3.588934 3.124301 2.145773 1.102187 2.174516 19 H 3.896984 3.282257 2.147967 1.099869 2.169895 20 C 3.917258 2.495072 1.506930 2.566749 3.907522 21 H 4.561184 3.217473 2.163575 2.859352 4.183239 22 H 4.554762 3.229639 2.162072 2.833253 4.308604 23 H 4.141844 2.633435 2.167229 3.510095 4.701305 24 H 2.219524 1.090501 2.097675 3.480157 3.926934 25 H 1.101392 2.143694 3.156234 3.592014 2.907065 26 H 1.098634 2.146666 3.305453 3.891831 3.459239 6 7 8 9 10 6 C 0.000000 7 H 1.099186 0.000000 8 C 1.520332 2.123942 0.000000 9 C 2.485942 2.535766 1.337716 0.000000 10 H 3.493481 3.622411 2.123129 1.087594 0.000000 11 H 2.714269 2.297404 2.122279 1.087663 1.848698 12 C 2.602060 3.494364 1.511692 2.481879 2.716447 13 H 2.919079 3.843225 2.168730 3.192235 3.453274 14 H 2.878418 3.880740 2.174542 3.236210 3.517192 15 H 3.529557 4.282488 2.162143 2.599496 2.368937 16 H 2.180692 2.532565 2.746437 3.583037 4.388286 17 H 2.171180 3.053317 2.869813 4.120228 4.894977 18 H 2.916165 2.641112 4.244897 4.928136 5.955904 19 H 3.479547 3.736538 4.718184 5.724551 6.670061 20 C 4.391959 4.419955 5.889392 6.814403 7.864681 21 H 4.960668 5.140126 6.398783 7.431027 8.447270 22 H 4.798325 4.590880 6.314736 7.096133 8.172298 23 H 4.933625 4.966147 6.401478 7.305898 8.346758 24 H 3.516163 3.748571 4.755264 5.641278 6.597327 25 H 2.186915 3.055849 2.732579 3.849362 4.598356 26 H 2.171588 2.405678 2.840890 3.448937 4.315615 11 12 13 14 15 11 H 0.000000 12 C 3.487452 0.000000 13 H 4.130313 1.097754 0.000000 14 H 4.171327 1.097623 1.759070 0.000000 15 H 3.686583 1.094234 1.771054 1.771350 0.000000 16 H 3.854070 3.287035 2.834879 3.888478 4.149068 17 H 4.623811 2.871108 2.415574 2.972845 3.926182 18 H 4.729000 5.179494 4.992595 5.491797 6.143658 19 H 5.826725 5.175601 4.731692 5.313043 6.216909 20 C 6.706674 6.556215 6.488020 6.367716 7.630349 21 H 7.430224 6.873652 6.649689 6.660098 7.966320 22 H 6.840517 7.147569 7.069923 7.092701 8.197555 23 H 7.183140 7.054743 7.106892 6.732154 8.110976 24 H 5.648922 5.363641 5.705329 4.894536 6.330074 25 H 4.322888 2.876704 3.364200 2.263938 3.798422 26 H 3.512736 3.692187 4.401739 3.408566 4.445136 16 17 18 19 20 16 H 0.000000 17 H 1.763635 0.000000 18 H 2.427953 3.060064 0.000000 19 H 2.568206 2.416421 1.749361 0.000000 20 C 4.726641 4.192149 2.912169 2.711323 0.000000 21 H 4.937266 4.259846 3.354575 2.568092 1.099229 22 H 4.958539 4.798003 2.753947 2.979972 1.099477 23 H 5.613226 4.919499 3.872277 3.748996 1.094876 24 H 4.988141 4.071749 4.056367 4.169808 2.693484 25 H 3.860262 2.697620 4.382552 4.312351 4.480588 26 H 4.312734 3.780414 4.302730 4.875866 4.568729 21 22 23 24 25 21 H 0.000000 22 H 1.760051 0.000000 23 H 1.775974 1.774465 0.000000 24 H 3.448743 3.482132 2.365494 0.000000 25 H 4.940841 5.275952 4.646260 2.642260 0.000000 26 H 5.351102 5.113826 4.618618 2.477536 1.749779 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 -0.046712 -1.293944 -0.180454 2 6 0 1.459872 -1.211509 -0.158684 3 6 0 2.158826 -0.081563 0.012878 4 6 0 1.467523 1.256852 0.175563 5 6 0 -0.013597 1.220698 -0.226328 6 6 0 -0.716106 -0.014935 0.372158 7 1 0 -0.530141 -0.000225 1.455399 8 6 0 -2.223355 -0.010491 0.173194 9 6 0 -3.051153 -0.133227 1.216827 10 1 0 -4.131821 -0.139797 1.094451 11 1 0 -2.679101 -0.231857 2.234107 12 6 0 -2.758560 0.140053 -1.232547 13 1 0 -2.476710 1.107653 -1.667718 14 1 0 -2.363803 -0.631537 -1.906040 15 1 0 -3.850544 0.071692 -1.248201 16 1 0 -0.515988 2.139523 0.100716 17 1 0 -0.087429 1.189041 -1.321722 18 1 0 1.566160 1.589248 1.221794 19 1 0 1.995988 2.016162 -0.419320 20 6 0 3.664780 -0.065245 0.064569 21 1 0 4.084671 0.556557 -0.738774 22 1 0 4.024376 0.365935 1.009885 23 1 0 4.086370 -1.071367 -0.028884 24 1 0 1.997702 -2.151525 -0.286352 25 1 0 -0.387972 -1.489424 -1.209236 26 1 0 -0.380866 -2.160210 0.406846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0519947 0.7093305 0.6717610 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 527.0867007280 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000319 -0.000016 0.000006 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.676929941 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 -0.000011645 -0.000011635 0.000023505 2 6 0.000000489 0.000001002 -0.000018348 3 6 0.000012169 0.000006687 0.000008173 4 6 -0.000013489 -0.000000878 -0.000010028 5 6 -0.000014676 0.000006804 0.000002515 6 6 0.000027159 0.000003996 -0.000001931 7 1 -0.000002969 0.000001294 -0.000001568 8 6 -0.000005190 -0.000008771 0.000004100 9 6 -0.000001552 -0.000000748 0.000000754 10 1 0.000000091 0.000000967 -0.000002530 11 1 0.000000260 0.000002240 -0.000000526 12 6 -0.000000819 0.000003258 -0.000004994 13 1 0.000001884 -0.000001883 0.000002409 14 1 -0.000002165 -0.000001525 0.000000934 15 1 -0.000000072 0.000001240 -0.000000357 16 1 0.000002954 0.000000461 -0.000001090 17 1 0.000000779 -0.000003203 -0.000001304 18 1 0.000002905 0.000001205 0.000003446 19 1 0.000003647 -0.000004149 0.000003233 20 6 -0.000003497 -0.000000538 -0.000004297 21 1 0.000002730 -0.000001339 0.000002761 22 1 0.000002286 0.000002418 0.000000715 23 1 -0.000000547 0.000000344 0.000000175 24 1 -0.000001560 -0.000001989 0.000002497 25 1 0.000000591 0.000000263 -0.000005421 26 1 0.000000237 0.000004481 -0.000002825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027159 RMS 0.000006359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010480 RMS 0.000002475 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= -3.77D-08 DEPred=-2.70D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.51D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00333 0.00526 0.00585 0.00646 Eigenvalues --- 0.01099 0.01207 0.01680 0.01730 0.02765 Eigenvalues --- 0.02924 0.03177 0.03206 0.04073 0.04336 Eigenvalues --- 0.04949 0.05192 0.05299 0.05730 0.06014 Eigenvalues --- 0.06968 0.07009 0.07095 0.07157 0.07786 Eigenvalues --- 0.08005 0.09511 0.09596 0.09961 0.11878 Eigenvalues --- 0.13591 0.15678 0.15986 0.15998 0.16002 Eigenvalues --- 0.16006 0.16033 0.16072 0.16132 0.16192 Eigenvalues --- 0.18840 0.19414 0.23232 0.24830 0.25022 Eigenvalues --- 0.26134 0.26947 0.28068 0.28399 0.30414 Eigenvalues --- 0.31012 0.31177 0.31538 0.31645 0.31904 Eigenvalues --- 0.31940 0.32004 0.32051 0.32122 0.32188 Eigenvalues --- 0.32222 0.32233 0.32274 0.32422 0.32761 Eigenvalues --- 0.33249 0.33405 0.33525 0.34031 0.35073 Eigenvalues --- 0.54753 0.56564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.64665735D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.18856 -0.18856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011806 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85159 -0.00001 -0.00001 -0.00003 -0.00004 2.85155 R2 2.92104 0.00001 0.00002 0.00004 0.00005 2.92109 R3 2.08133 0.00000 -0.00000 0.00000 0.00000 2.08133 R4 2.07612 0.00000 -0.00000 0.00001 0.00001 2.07612 R5 2.53163 0.00001 -0.00000 0.00001 0.00001 2.53164 R6 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R7 2.86325 -0.00001 -0.00000 -0.00002 -0.00002 2.86322 R8 2.84768 -0.00000 -0.00000 -0.00000 -0.00001 2.84768 R9 2.90092 -0.00000 -0.00000 -0.00000 -0.00001 2.90092 R10 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 R11 2.07845 0.00001 0.00000 0.00002 0.00002 2.07847 R12 2.91440 -0.00001 -0.00001 -0.00003 -0.00004 2.91436 R13 2.07319 0.00000 0.00000 0.00001 0.00001 2.07320 R14 2.07555 0.00000 -0.00000 0.00001 0.00001 2.07556 R15 2.07716 0.00000 -0.00000 0.00000 -0.00000 2.07716 R16 2.87301 0.00000 0.00001 0.00000 0.00001 2.87302 R17 2.52792 0.00000 0.00000 0.00001 0.00001 2.52792 R18 2.85668 -0.00000 -0.00000 -0.00000 -0.00000 2.85668 R19 2.05526 0.00000 0.00000 0.00001 0.00001 2.05526 R20 2.05538 0.00000 -0.00000 0.00001 0.00000 2.05539 R21 2.07445 0.00000 -0.00000 0.00001 0.00001 2.07446 R22 2.07421 0.00000 0.00000 0.00001 0.00001 2.07422 R23 2.06780 0.00000 -0.00000 0.00000 -0.00000 2.06780 R24 2.07724 0.00000 0.00000 0.00001 0.00001 2.07725 R25 2.07771 0.00000 -0.00000 0.00001 0.00001 2.07772 R26 2.06902 0.00000 -0.00000 0.00000 0.00000 2.06902 A1 1.96276 -0.00000 -0.00001 0.00000 -0.00001 1.96275 A2 1.90977 0.00000 0.00001 0.00006 0.00007 1.90984 A3 1.91668 0.00000 0.00000 0.00000 0.00000 1.91669 A4 1.92476 -0.00000 -0.00002 -0.00002 -0.00003 1.92472 A5 1.90668 -0.00000 0.00001 -0.00005 -0.00004 1.90664 A6 1.83915 0.00000 0.00000 -0.00000 -0.00000 1.83915 A7 2.17587 0.00000 -0.00001 0.00001 0.00000 2.17587 A8 2.03044 0.00000 0.00000 0.00000 0.00001 2.03045 A9 2.07685 -0.00000 0.00000 -0.00001 -0.00001 2.07684 A10 2.11854 -0.00000 0.00000 -0.00001 -0.00001 2.11853 A11 2.13521 0.00000 -0.00000 0.00000 0.00000 2.13521 A12 2.02942 0.00000 -0.00000 0.00001 0.00001 2.02943 A13 1.97284 0.00000 0.00001 0.00002 0.00003 1.97287 A14 1.90444 -0.00000 -0.00000 -0.00000 -0.00000 1.90444 A15 1.90979 -0.00000 -0.00001 -0.00001 -0.00002 1.90977 A16 1.91980 0.00000 0.00000 0.00002 0.00003 1.91982 A17 1.91585 0.00000 -0.00000 -0.00001 -0.00001 1.91583 A18 1.83611 -0.00000 -0.00001 -0.00002 -0.00003 1.83608 A19 1.93560 0.00000 0.00000 0.00003 0.00003 1.93563 A20 1.92203 -0.00000 -0.00001 -0.00001 -0.00002 1.92202 A21 1.90354 -0.00000 0.00000 0.00000 0.00001 1.90355 A22 1.92489 -0.00000 0.00001 -0.00000 0.00000 1.92489 A23 1.91061 0.00000 -0.00000 -0.00000 -0.00000 1.91061 A24 1.86571 -0.00000 -0.00000 -0.00001 -0.00002 1.86570 A25 1.90386 -0.00000 -0.00001 -0.00002 -0.00003 1.90383 A26 1.86516 0.00000 0.00000 -0.00001 -0.00001 1.86515 A27 1.96596 -0.00000 -0.00000 -0.00004 -0.00004 1.96592 A28 1.86988 0.00000 0.00001 0.00004 0.00004 1.86993 A29 1.98064 0.00000 0.00001 0.00003 0.00004 1.98068 A30 1.87199 -0.00000 -0.00001 0.00000 -0.00000 1.87199 A31 2.10729 -0.00000 -0.00001 -0.00001 -0.00002 2.10726 A32 2.06347 0.00001 0.00001 0.00002 0.00003 2.06351 A33 2.11242 -0.00000 0.00000 -0.00001 -0.00001 2.11241 A34 2.12662 0.00000 0.00000 0.00001 0.00001 2.12663 A35 2.12506 0.00000 -0.00000 0.00000 0.00000 2.12507 A36 2.03150 -0.00000 -0.00000 -0.00001 -0.00001 2.03149 A37 1.94498 -0.00000 0.00001 -0.00000 0.00000 1.94498 A38 1.95331 0.00000 -0.00001 0.00000 -0.00000 1.95330 A39 1.93949 -0.00000 -0.00000 -0.00001 -0.00001 1.93948 A40 1.85880 -0.00000 -0.00001 -0.00001 -0.00001 1.85879 A41 1.88138 0.00000 0.00001 0.00001 0.00002 1.88141 A42 1.88201 0.00000 -0.00000 0.00001 0.00001 1.88202 A43 1.94206 0.00000 -0.00000 0.00002 0.00002 1.94208 A44 1.93969 -0.00000 0.00000 -0.00001 -0.00001 1.93969 A45 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A46 1.85624 -0.00000 -0.00001 -0.00001 -0.00002 1.85622 A47 1.88636 -0.00000 0.00001 0.00000 0.00001 1.88637 A48 1.88371 0.00000 0.00001 0.00000 0.00001 1.88371 D1 -0.25746 -0.00000 -0.00005 0.00004 -0.00001 -0.25748 D2 2.87609 0.00000 -0.00008 0.00002 -0.00006 2.87604 D3 1.88785 -0.00000 -0.00007 0.00006 -0.00001 1.88784 D4 -1.26178 -0.00000 -0.00010 0.00005 -0.00005 -1.26183 D5 -2.38458 0.00000 -0.00006 0.00009 0.00003 -2.38454 D6 0.74898 0.00000 -0.00009 0.00008 -0.00001 0.74897 D7 0.78494 0.00000 0.00006 0.00000 0.00006 0.78500 D8 -1.23109 0.00000 0.00005 -0.00003 0.00003 -1.23107 D9 3.00067 0.00000 0.00006 -0.00000 0.00006 3.00073 D10 -1.35194 -0.00000 0.00006 -0.00006 -0.00001 -1.35194 D11 2.91521 -0.00000 0.00006 -0.00010 -0.00004 2.91517 D12 0.86379 -0.00000 0.00006 -0.00007 -0.00001 0.86378 D13 2.91773 0.00000 0.00006 -0.00003 0.00003 2.91776 D14 0.90169 -0.00000 0.00006 -0.00006 0.00000 0.90169 D15 -1.14973 0.00000 0.00007 -0.00003 0.00003 -1.14969 D16 -0.02361 -0.00000 -0.00001 -0.00011 -0.00012 -0.02373 D17 3.11074 0.00000 -0.00002 -0.00003 -0.00005 3.11069 D18 3.12622 -0.00000 0.00002 -0.00010 -0.00007 3.12614 D19 -0.02262 -0.00000 0.00001 -0.00002 -0.00001 -0.02262 D20 -0.25338 0.00000 0.00006 0.00013 0.00019 -0.25319 D21 1.88862 0.00000 0.00007 0.00017 0.00024 1.88887 D22 -2.39420 0.00000 0.00006 0.00014 0.00019 -2.39401 D23 2.89504 0.00000 0.00007 0.00005 0.00012 2.89516 D24 -1.24615 0.00000 0.00008 0.00009 0.00018 -1.24597 D25 0.75421 0.00000 0.00007 0.00006 0.00013 0.75434 D26 2.08719 0.00000 0.00001 0.00002 0.00003 2.08722 D27 -2.13083 -0.00000 0.00000 0.00001 0.00001 -2.13082 D28 -0.02434 -0.00000 0.00001 -0.00000 0.00001 -0.02433 D29 -1.06129 0.00000 0.00000 0.00009 0.00009 -1.06120 D30 1.00387 0.00000 -0.00001 0.00008 0.00007 1.00394 D31 3.11036 0.00000 -0.00000 0.00007 0.00007 3.11043 D32 0.80182 0.00000 -0.00005 -0.00006 -0.00011 0.80171 D33 2.93740 0.00000 -0.00004 -0.00006 -0.00010 2.93730 D34 -1.30356 0.00000 -0.00004 -0.00008 -0.00013 -1.30368 D35 -1.33162 0.00000 -0.00006 -0.00009 -0.00015 -1.33177 D36 0.80397 -0.00000 -0.00005 -0.00009 -0.00014 0.80383 D37 2.84619 -0.00000 -0.00006 -0.00011 -0.00017 2.84603 D38 2.93927 0.00000 -0.00005 -0.00007 -0.00012 2.93914 D39 -1.20834 0.00000 -0.00004 -0.00007 -0.00011 -1.20845 D40 0.83389 -0.00000 -0.00004 -0.00009 -0.00014 0.83375 D41 -1.07322 -0.00000 -0.00000 0.00002 0.00001 -1.07320 D42 0.93978 -0.00000 -0.00000 0.00002 0.00001 0.93980 D43 3.00262 0.00000 0.00000 0.00006 0.00006 3.00268 D44 3.07605 -0.00000 -0.00000 0.00002 0.00001 3.07606 D45 -1.19414 -0.00000 -0.00000 0.00002 0.00002 -1.19413 D46 0.86870 0.00000 0.00000 0.00006 0.00006 0.86876 D47 1.02796 0.00000 -0.00000 0.00004 0.00003 1.02800 D48 3.04096 0.00000 -0.00000 0.00004 0.00004 3.04100 D49 -1.17938 0.00000 0.00000 0.00008 0.00008 -1.17930 D50 1.92375 0.00000 0.00008 -0.00004 0.00004 1.92379 D51 -1.22083 -0.00000 0.00009 -0.00006 0.00003 -1.22080 D52 -2.18524 -0.00000 0.00007 -0.00008 -0.00001 -2.18525 D53 0.95336 -0.00000 0.00009 -0.00010 -0.00001 0.95334 D54 -0.12362 0.00000 0.00008 -0.00001 0.00007 -0.12355 D55 3.01498 0.00000 0.00009 -0.00003 0.00006 3.01504 D56 -3.13346 -0.00000 -0.00001 -0.00001 -0.00002 -3.13349 D57 0.00815 0.00000 -0.00001 0.00001 -0.00000 0.00815 D58 0.01121 -0.00000 -0.00003 0.00001 -0.00002 0.01119 D59 -3.13036 0.00000 -0.00003 0.00004 0.00001 -3.13036 D60 -1.09867 0.00000 0.00031 0.00001 0.00032 -1.09835 D61 0.98068 0.00000 0.00030 0.00000 0.00030 0.98098 D62 3.08583 0.00000 0.00029 0.00001 0.00030 3.08613 D63 2.03992 0.00000 0.00032 -0.00001 0.00031 2.04023 D64 -2.16392 0.00000 0.00031 -0.00002 0.00029 -2.16362 D65 -0.05876 0.00000 0.00030 -0.00001 0.00029 -0.05847 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.117054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5457 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1014 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5152 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5069 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0999 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5422 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0992 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5203 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3377 -DE/DX = 0.0 ! ! R18 R(8,12) 1.5117 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0976 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0992 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0995 -DE/DX = 0.0 ! ! R26 R(20,23) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4579 -DE/DX = 0.0 ! ! A2 A(2,1,25) 109.4219 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.8178 -DE/DX = 0.0 ! ! A4 A(6,1,25) 110.2804 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.2446 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.3755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6681 -DE/DX = 0.0 ! ! A8 A(1,2,24) 116.3356 -DE/DX = 0.0 ! ! A9 A(3,2,24) 118.9947 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3832 -DE/DX = 0.0 ! ! A11 A(2,3,20) 122.3385 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.2771 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.0352 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.1163 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.4227 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.9962 -DE/DX = 0.0 ! ! A17 A(5,4,19) 109.7699 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.2013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9019 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.1245 -DE/DX = 0.0 ! ! A21 A(4,5,17) 109.0648 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.2878 -DE/DX = 0.0 ! ! A23 A(6,5,17) 109.4699 -DE/DX = 0.0 ! ! A24 A(16,5,17) 106.8975 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.0833 -DE/DX = 0.0 ! ! A26 A(1,6,7) 106.8656 -DE/DX = 0.0 ! ! A27 A(1,6,8) 112.6414 -DE/DX = 0.0 ! ! A28 A(5,6,7) 107.1363 -DE/DX = 0.0 ! ! A29 A(5,6,8) 113.4823 -DE/DX = 0.0 ! ! A30 A(7,6,8) 107.2571 -DE/DX = 0.0 ! ! A31 A(6,8,9) 120.7386 -DE/DX = 0.0 ! ! A32 A(6,8,12) 118.2282 -DE/DX = 0.0 ! ! A33 A(9,8,12) 121.0329 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.8465 -DE/DX = 0.0 ! ! A35 A(8,9,11) 121.7572 -DE/DX = 0.0 ! ! A36 A(10,9,11) 116.3963 -DE/DX = 0.0 ! ! A37 A(8,12,13) 111.4391 -DE/DX = 0.0 ! ! A38 A(8,12,14) 111.9162 -DE/DX = 0.0 ! ! A39 A(8,12,15) 111.1246 -DE/DX = 0.0 ! ! A40 A(13,12,14) 106.5014 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.7954 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.8311 -DE/DX = 0.0 ! ! A43 A(3,20,21) 111.272 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.1363 -DE/DX = 0.0 ! ! A45 A(3,20,23) 111.8346 -DE/DX = 0.0 ! ! A46 A(21,20,22) 106.3546 -DE/DX = 0.0 ! ! A47 A(21,20,23) 108.0803 -DE/DX = 0.0 ! ! A48 A(22,20,23) 107.9284 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.7514 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 164.788 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 108.166 -DE/DX = 0.0 ! ! D4 D(25,1,2,24) -72.2946 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -136.6261 -DE/DX = 0.0 ! ! D6 D(26,1,2,24) 42.9133 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.9739 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -70.5365 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 171.9259 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -77.4603 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 167.0293 -DE/DX = 0.0 ! ! D12 D(25,1,6,8) 49.4917 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 167.1736 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 51.6632 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) -65.8745 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.3529 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 178.2323 -DE/DX = 0.0 ! ! D18 D(24,2,3,4) 179.119 -DE/DX = 0.0 ! ! D19 D(24,2,3,20) -1.2958 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -14.5176 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 108.2102 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -137.1778 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 165.8733 -DE/DX = 0.0 ! ! D24 D(20,3,4,18) -71.3989 -DE/DX = 0.0 ! ! D25 D(20,3,4,19) 43.2131 -DE/DX = 0.0 ! ! D26 D(2,3,20,21) 119.5874 -DE/DX = 0.0 ! ! D27 D(2,3,20,22) -122.0876 -DE/DX = 0.0 ! ! D28 D(2,3,20,23) -1.3947 -DE/DX = 0.0 ! ! D29 D(4,3,20,21) -60.8076 -DE/DX = 0.0 ! ! D30 D(4,3,20,22) 57.5174 -DE/DX = 0.0 ! ! D31 D(4,3,20,23) 178.2103 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 45.9408 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 168.3007 -DE/DX = 0.0 ! ! D34 D(3,4,5,17) -74.6883 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -76.296 -DE/DX = 0.0 ! ! D36 D(18,4,5,16) 46.0639 -DE/DX = 0.0 ! ! D37 D(18,4,5,17) 163.0749 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 168.4075 -DE/DX = 0.0 ! ! D39 D(19,4,5,16) -69.2326 -DE/DX = 0.0 ! ! D40 D(19,4,5,17) 47.7784 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -61.4907 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 53.8455 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 172.0375 -DE/DX = 0.0 ! ! D44 D(16,5,6,1) 176.2444 -DE/DX = 0.0 ! ! D45 D(16,5,6,7) -68.4193 -DE/DX = 0.0 ! ! D46 D(16,5,6,8) 49.7726 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) 58.898 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) 174.2343 -DE/DX = 0.0 ! ! D49 D(17,5,6,8) -67.5738 -DE/DX = 0.0 ! ! D50 D(1,6,8,9) 110.223 -DE/DX = 0.0 ! ! D51 D(1,6,8,12) -69.9485 -DE/DX = 0.0 ! ! D52 D(5,6,8,9) -125.2052 -DE/DX = 0.0 ! ! D53 D(5,6,8,12) 54.6234 -DE/DX = 0.0 ! ! D54 D(7,6,8,9) -7.0831 -DE/DX = 0.0 ! ! D55 D(7,6,8,12) 172.7455 -DE/DX = 0.0 ! ! D56 D(6,8,9,10) -179.5342 -DE/DX = 0.0 ! ! D57 D(6,8,9,11) 0.4671 -DE/DX = 0.0 ! ! D58 D(12,8,9,10) 0.6421 -DE/DX = 0.0 ! ! D59 D(12,8,9,11) -179.3566 -DE/DX = 0.0 ! ! D60 D(6,8,12,13) -62.9492 -DE/DX = 0.0 ! ! D61 D(6,8,12,14) 56.1887 -DE/DX = 0.0 ! ! D62 D(6,8,12,15) 176.8051 -DE/DX = 0.0 ! ! D63 D(9,8,12,13) 116.8789 -DE/DX = 0.0 ! ! D64 D(9,8,12,14) -123.9833 -DE/DX = 0.0 ! ! D65 D(9,8,12,15) -3.3669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011079 -0.027971 0.010495 2 6 0 0.006449 -0.051354 1.519206 3 6 0 1.115228 0.000561 2.269313 4 6 0 2.491970 0.059674 1.639384 5 6 0 2.485691 -0.300201 0.147074 6 6 0 1.340132 0.424158 -0.588787 7 1 0 1.442554 1.496718 -0.371217 8 6 0 1.393385 0.263335 -2.099651 9 6 0 1.400228 1.334136 -2.901412 10 1 0 1.430497 1.239895 -3.984493 11 1 0 1.375815 2.346544 -2.504620 12 6 0 1.442230 -1.136425 -2.668420 13 1 0 2.354092 -1.663605 -2.359142 14 1 0 0.597345 -1.747593 -2.325754 15 1 0 1.420968 -1.118580 -3.762302 16 1 0 3.451136 -0.044500 -0.306939 17 1 0 2.360385 -1.386141 0.040435 18 1 0 2.911089 1.069051 1.781915 19 1 0 3.171538 -0.613989 2.181673 20 6 0 1.069643 0.012920 3.775502 21 1 0 1.598695 -0.853239 4.197614 22 1 0 1.566613 0.906430 4.179865 23 1 0 0.041590 -0.000350 4.151913 24 1 0 -0.963980 -0.107529 2.013478 25 1 0 -0.281710 -1.026200 -0.368136 26 1 0 -0.806318 0.642886 -0.342409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508994 0.000000 3 C 2.524210 1.339682 0.000000 4 C 2.987677 2.490901 1.515164 0.000000 5 C 2.515278 2.844523 2.544116 1.535102 0.000000 6 C 1.545746 2.539381 2.898060 2.534626 1.542237 7 H 2.140894 2.834189 3.052544 2.684937 2.141419 8 C 2.551489 3.888283 4.385689 3.902403 2.560952 9 C 3.510887 4.837775 5.347527 4.840969 3.625266 10 H 4.432331 5.829746 6.383215 5.843598 4.533781 11 H 3.726607 4.880190 5.325597 4.862957 3.907501 12 C 3.243049 4.557967 5.077487 4.592362 3.116904 13 H 3.726192 4.811690 5.072162 4.356250 2.856100 14 H 2.964008 4.243832 4.943571 4.751646 3.431570 15 H 4.180214 5.570832 6.142177 5.631478 4.133595 16 H 3.476775 3.898810 3.477868 2.172331 1.097084 17 H 2.733013 3.083737 2.905384 2.159707 1.098335 18 H 3.588934 3.124301 2.145773 1.102187 2.174516 19 H 3.896984 3.282257 2.147967 1.099869 2.169895 20 C 3.917258 2.495072 1.506930 2.566749 3.907522 21 H 4.561184 3.217473 2.163575 2.859352 4.183239 22 H 4.554762 3.229639 2.162072 2.833253 4.308604 23 H 4.141844 2.633435 2.167229 3.510095 4.701305 24 H 2.219524 1.090501 2.097675 3.480157 3.926934 25 H 1.101392 2.143694 3.156234 3.592014 2.907065 26 H 1.098634 2.146666 3.305453 3.891831 3.459239 6 7 8 9 10 6 C 0.000000 7 H 1.099186 0.000000 8 C 1.520332 2.123942 0.000000 9 C 2.485942 2.535766 1.337716 0.000000 10 H 3.493481 3.622411 2.123129 1.087594 0.000000 11 H 2.714269 2.297404 2.122279 1.087663 1.848698 12 C 2.602060 3.494364 1.511692 2.481879 2.716447 13 H 2.919079 3.843225 2.168730 3.192235 3.453274 14 H 2.878418 3.880740 2.174542 3.236210 3.517192 15 H 3.529557 4.282488 2.162143 2.599496 2.368937 16 H 2.180692 2.532565 2.746437 3.583037 4.388286 17 H 2.171180 3.053317 2.869813 4.120228 4.894977 18 H 2.916165 2.641112 4.244897 4.928136 5.955904 19 H 3.479547 3.736538 4.718184 5.724551 6.670061 20 C 4.391959 4.419955 5.889392 6.814403 7.864681 21 H 4.960668 5.140126 6.398783 7.431027 8.447270 22 H 4.798325 4.590880 6.314736 7.096133 8.172298 23 H 4.933625 4.966147 6.401478 7.305898 8.346758 24 H 3.516163 3.748571 4.755264 5.641278 6.597327 25 H 2.186915 3.055849 2.732579 3.849362 4.598356 26 H 2.171588 2.405678 2.840890 3.448937 4.315615 11 12 13 14 15 11 H 0.000000 12 C 3.487452 0.000000 13 H 4.130313 1.097754 0.000000 14 H 4.171327 1.097623 1.759070 0.000000 15 H 3.686583 1.094234 1.771054 1.771350 0.000000 16 H 3.854070 3.287035 2.834879 3.888478 4.149068 17 H 4.623811 2.871108 2.415574 2.972845 3.926182 18 H 4.729000 5.179494 4.992595 5.491797 6.143658 19 H 5.826725 5.175601 4.731692 5.313043 6.216909 20 C 6.706674 6.556215 6.488020 6.367716 7.630349 21 H 7.430224 6.873652 6.649689 6.660098 7.966320 22 H 6.840517 7.147569 7.069923 7.092701 8.197555 23 H 7.183140 7.054743 7.106892 6.732154 8.110976 24 H 5.648922 5.363641 5.705329 4.894536 6.330074 25 H 4.322888 2.876704 3.364200 2.263938 3.798422 26 H 3.512736 3.692187 4.401739 3.408566 4.445136 16 17 18 19 20 16 H 0.000000 17 H 1.763635 0.000000 18 H 2.427953 3.060064 0.000000 19 H 2.568206 2.416421 1.749361 0.000000 20 C 4.726641 4.192149 2.912169 2.711323 0.000000 21 H 4.937266 4.259846 3.354575 2.568092 1.099229 22 H 4.958539 4.798003 2.753947 2.979972 1.099477 23 H 5.613226 4.919499 3.872277 3.748996 1.094876 24 H 4.988141 4.071749 4.056367 4.169808 2.693484 25 H 3.860262 2.697620 4.382552 4.312351 4.480588 26 H 4.312734 3.780414 4.302730 4.875866 4.568729 21 22 23 24 25 21 H 0.000000 22 H 1.760051 0.000000 23 H 1.775974 1.774465 0.000000 24 H 3.448743 3.482132 2.365494 0.000000 25 H 4.940841 5.275952 4.646260 2.642260 0.000000 26 H 5.351102 5.113826 4.618618 2.477536 1.749779 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 -0.046712 -1.293944 -0.180454 2 6 0 1.459872 -1.211509 -0.158684 3 6 0 2.158826 -0.081563 0.012878 4 6 0 1.467523 1.256852 0.175563 5 6 0 -0.013597 1.220698 -0.226328 6 6 0 -0.716106 -0.014935 0.372158 7 1 0 -0.530141 -0.000225 1.455399 8 6 0 -2.223355 -0.010491 0.173194 9 6 0 -3.051153 -0.133227 1.216827 10 1 0 -4.131821 -0.139797 1.094451 11 1 0 -2.679101 -0.231857 2.234107 12 6 0 -2.758560 0.140053 -1.232547 13 1 0 -2.476710 1.107653 -1.667718 14 1 0 -2.363803 -0.631537 -1.906040 15 1 0 -3.850544 0.071692 -1.248201 16 1 0 -0.515988 2.139523 0.100716 17 1 0 -0.087429 1.189041 -1.321722 18 1 0 1.566160 1.589248 1.221794 19 1 0 1.995988 2.016162 -0.419320 20 6 0 3.664780 -0.065245 0.064569 21 1 0 4.084671 0.556557 -0.738774 22 1 0 4.024376 0.365935 1.009885 23 1 0 4.086370 -1.071367 -0.028884 24 1 0 1.997702 -2.151525 -0.286352 25 1 0 -0.387972 -1.489424 -1.209236 26 1 0 -0.380866 -2.160210 0.406846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0519947 0.7093305 0.6717610 ********************************************************************** 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 -- -10.18752 -10.18521 -10.18226 -10.18115 -10.17980 Alpha occ. eigenvalues -- -10.17799 -10.17713 -10.17592 -10.17111 -10.16589 Alpha occ. eigenvalues -- -0.83800 -0.79518 -0.74381 -0.73479 -0.68139 Alpha occ. eigenvalues -- -0.66986 -0.61474 -0.59063 -0.52281 -0.50380 Alpha occ. eigenvalues -- -0.46737 -0.44443 -0.43584 -0.43065 -0.42295 Alpha occ. eigenvalues -- -0.40692 -0.40367 -0.39561 -0.37983 -0.36365 Alpha occ. eigenvalues -- -0.36132 -0.35762 -0.34615 -0.31821 -0.31318 Alpha occ. eigenvalues -- -0.29794 -0.23891 -0.22564 Alpha virt. eigenvalues -- 0.02780 0.03672 0.09194 0.10525 0.11787 Alpha virt. eigenvalues -- 0.12921 0.13710 0.14362 0.15254 0.16222 Alpha virt. eigenvalues -- 0.17224 0.17604 0.18210 0.18667 0.19771 Alpha virt. eigenvalues -- 0.20097 0.21060 0.22288 0.22839 0.23911 Alpha virt. eigenvalues -- 0.26591 0.27767 0.28387 0.28751 0.32218 Alpha virt. eigenvalues -- 0.35862 0.39200 0.45862 0.49761 0.51598 Alpha virt. eigenvalues -- 0.51903 0.54208 0.54350 0.55634 0.56487 Alpha virt. eigenvalues -- 0.57931 0.58483 0.62480 0.63663 0.64321 Alpha virt. eigenvalues -- 0.65358 0.66741 0.67655 0.69837 0.71218 Alpha virt. eigenvalues -- 0.72460 0.74439 0.74911 0.75552 0.77267 Alpha virt. eigenvalues -- 0.79933 0.80360 0.83595 0.84271 0.85541 Alpha virt. eigenvalues -- 0.87653 0.88074 0.88550 0.89707 0.90421 Alpha virt. eigenvalues -- 0.91177 0.91945 0.92132 0.92440 0.93923 Alpha virt. eigenvalues -- 0.95112 0.96805 0.98553 0.98958 1.00400 Alpha virt. eigenvalues -- 1.01453 1.04698 1.08979 1.16164 1.18096 Alpha virt. eigenvalues -- 1.20400 1.25538 1.29142 1.29946 1.36245 Alpha virt. eigenvalues -- 1.41090 1.42244 1.44704 1.46184 1.51083 Alpha virt. eigenvalues -- 1.60004 1.64856 1.66765 1.72689 1.73176 Alpha virt. eigenvalues -- 1.75659 1.79190 1.82134 1.84178 1.85545 Alpha virt. eigenvalues -- 1.88240 1.90363 1.92929 1.93378 1.95052 Alpha virt. eigenvalues -- 1.96673 1.96922 1.98693 2.01420 2.06428 Alpha virt. eigenvalues -- 2.08003 2.09586 2.13781 2.16453 2.19564 Alpha virt. eigenvalues -- 2.20465 2.21731 2.26407 2.27390 2.32724 Alpha virt. eigenvalues -- 2.33983 2.35404 2.39021 2.40972 2.43377 Alpha virt. eigenvalues -- 2.43511 2.45562 2.48080 2.50931 2.55001 Alpha virt. eigenvalues -- 2.61315 2.65449 2.70535 2.73777 2.76897 Alpha virt. eigenvalues -- 2.86171 2.96087 2.99524 3.07070 4.11518 Alpha virt. eigenvalues -- 4.14320 4.18819 4.21154 4.27747 4.32751 Alpha virt. eigenvalues -- 4.45414 4.51096 4.53759 4.66933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134779 0.330933 -0.022601 -0.032162 -0.044663 0.357372 2 C 0.330933 4.957344 0.726562 -0.045857 -0.012723 -0.032490 3 C -0.022601 0.726562 4.612235 0.375736 -0.027979 -0.012408 4 C -0.032162 -0.045857 0.375736 5.120834 0.346402 -0.027592 5 C -0.044663 -0.012723 -0.027979 0.346402 5.078355 0.360124 6 C 0.357372 -0.032490 -0.012408 -0.027592 0.360124 5.001947 7 H -0.047898 0.000793 -0.001138 -0.000673 -0.054636 0.368525 8 C -0.040087 0.004178 0.000524 0.003578 -0.042275 0.394675 9 C -0.001479 -0.000053 0.000004 -0.000122 0.000149 -0.031254 10 H -0.000154 0.000003 -0.000000 0.000003 -0.000185 0.005697 11 H 0.000283 -0.000009 -0.000002 -0.000017 0.000254 -0.014499 12 C -0.006930 0.000208 -0.000038 0.000231 -0.005672 -0.071135 13 H -0.000115 0.000014 -0.000005 -0.000015 0.004446 -0.004348 14 H 0.002184 -0.000240 0.000008 -0.000016 -0.001159 -0.001532 15 H 0.000078 0.000001 0.000000 -0.000001 0.000095 0.004504 16 H 0.005582 0.000349 0.003769 -0.030174 0.363236 -0.038323 17 H -0.006413 0.001650 -0.003521 -0.036654 0.369248 -0.036473 18 H 0.001172 -0.003043 -0.032550 0.355114 -0.030079 -0.006553 19 H 0.000025 0.002147 -0.038703 0.364581 -0.033292 0.004805 20 C 0.007698 -0.038882 0.364966 -0.077825 0.004635 -0.000092 21 H -0.000235 -0.000633 -0.030228 -0.001309 -0.000193 0.000050 22 H -0.000111 -0.000978 -0.033552 -0.001028 0.000165 -0.000046 23 H -0.000010 -0.004231 -0.027672 0.004697 -0.000163 0.000017 24 H -0.054995 0.349976 -0.036206 0.008004 -0.000237 0.003830 25 H 0.354728 -0.031600 -0.004055 0.001488 -0.007823 -0.031924 26 H 0.361355 -0.031094 0.001395 -0.000031 0.006481 -0.033100 7 8 9 10 11 12 1 C -0.047898 -0.040087 -0.001479 -0.000154 0.000283 -0.006930 2 C 0.000793 0.004178 -0.000053 0.000003 -0.000009 0.000208 3 C -0.001138 0.000524 0.000004 -0.000000 -0.000002 -0.000038 4 C -0.000673 0.003578 -0.000122 0.000003 -0.000017 0.000231 5 C -0.054636 -0.042275 0.000149 -0.000185 0.000254 -0.005672 6 C 0.368525 0.394675 -0.031254 0.005697 -0.014499 -0.071135 7 H 0.638317 -0.039294 -0.011532 0.000110 0.008479 0.006364 8 C -0.039294 4.567306 0.674480 -0.021058 -0.025211 0.380737 9 C -0.011532 0.674480 5.134073 0.353258 0.355857 -0.061587 10 H 0.000110 -0.021058 0.353258 0.584189 -0.045222 -0.012601 11 H 0.008479 -0.025211 0.355857 -0.045222 0.582562 0.007062 12 C 0.006364 0.380737 -0.061587 -0.012601 0.007062 5.194939 13 H -0.000059 -0.029279 -0.000073 0.000196 -0.000189 0.362071 14 H -0.000028 -0.031626 0.000860 0.000160 -0.000203 0.359874 15 H -0.000143 -0.026528 -0.006134 0.007158 0.000005 0.363887 16 H -0.003733 0.000795 0.001664 -0.000043 0.000049 -0.000769 17 H 0.006329 -0.007808 -0.000036 0.000009 -0.000004 0.003571 18 H 0.003633 -0.000180 -0.000001 0.000000 0.000001 0.000005 19 H 0.000123 -0.000067 0.000000 -0.000000 0.000000 0.000001 20 C -0.000133 -0.000001 0.000000 0.000000 -0.000000 0.000000 21 H 0.000004 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000015 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000019 -0.000110 -0.000000 -0.000000 0.000000 -0.000001 25 H 0.006182 -0.006649 -0.000029 0.000003 0.000020 0.002812 26 H -0.006600 -0.000657 0.002027 -0.000041 0.000077 0.000002 13 14 15 16 17 18 1 C -0.000115 0.002184 0.000078 0.005582 -0.006413 0.001172 2 C 0.000014 -0.000240 0.000001 0.000349 0.001650 -0.003043 3 C -0.000005 0.000008 0.000000 0.003769 -0.003521 -0.032550 4 C -0.000015 -0.000016 -0.000001 -0.030174 -0.036654 0.355114 5 C 0.004446 -0.001159 0.000095 0.363236 0.369248 -0.030079 6 C -0.004348 -0.001532 0.004504 -0.038323 -0.036473 -0.006553 7 H -0.000059 -0.000028 -0.000143 -0.003733 0.006329 0.003633 8 C -0.029279 -0.031626 -0.026528 0.000795 -0.007808 -0.000180 9 C -0.000073 0.000860 -0.006134 0.001664 -0.000036 -0.000001 10 H 0.000196 0.000160 0.007158 -0.000043 0.000009 0.000000 11 H -0.000189 -0.000203 0.000005 0.000049 -0.000004 0.000001 12 C 0.362071 0.359874 0.363887 -0.000769 0.003571 0.000005 13 H 0.573264 -0.036947 -0.028355 0.000349 0.000866 -0.000002 14 H -0.036947 0.576865 -0.028059 0.000152 0.000268 -0.000001 15 H -0.028355 -0.028059 0.561669 -0.000050 -0.000016 0.000000 16 H 0.000349 0.000152 -0.000050 0.607026 -0.037650 -0.004958 17 H 0.000866 0.000268 -0.000016 -0.037650 0.606612 0.005550 18 H -0.000002 -0.000001 0.000000 -0.004958 0.005550 0.608477 19 H 0.000008 0.000000 -0.000000 -0.001655 -0.005659 -0.041479 20 C -0.000000 -0.000000 -0.000000 -0.000138 -0.000016 -0.000233 21 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000545 22 H -0.000000 -0.000000 -0.000000 0.000007 0.000004 0.003498 23 H 0.000000 0.000000 -0.000000 0.000002 -0.000001 -0.000159 24 H 0.000000 0.000006 -0.000000 0.000014 -0.000062 -0.000228 25 H 0.000019 0.005081 -0.000118 -0.000142 0.003435 -0.000066 26 H 0.000022 -0.000202 -0.000017 -0.000154 0.000062 0.000094 19 20 21 22 23 24 1 C 0.000025 0.007698 -0.000235 -0.000111 -0.000010 -0.054995 2 C 0.002147 -0.038882 -0.000633 -0.000978 -0.004231 0.349976 3 C -0.038703 0.364966 -0.030228 -0.033552 -0.027672 -0.036206 4 C 0.364581 -0.077825 -0.001309 -0.001028 0.004697 0.008004 5 C -0.033292 0.004635 -0.000193 0.000165 -0.000163 -0.000237 6 C 0.004805 -0.000092 0.000050 -0.000046 0.000017 0.003830 7 H 0.000123 -0.000133 0.000004 -0.000015 0.000001 0.000019 8 C -0.000067 -0.000001 0.000000 -0.000000 -0.000000 -0.000110 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000001 13 H 0.000008 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000006 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.001655 -0.000138 -0.000008 0.000007 0.000002 0.000014 17 H -0.005659 -0.000016 0.000000 0.000004 -0.000001 -0.000062 18 H -0.041479 -0.000233 -0.000545 0.003498 -0.000159 -0.000228 19 H 0.612018 -0.003967 0.005205 -0.000821 0.000037 -0.000172 20 C -0.003967 5.186350 0.359773 0.364628 0.361860 -0.015410 21 H 0.005205 0.359773 0.585450 -0.038841 -0.027747 0.000255 22 H -0.000821 0.364628 -0.038841 0.585768 -0.028436 0.000132 23 H 0.000037 0.361860 -0.027747 -0.028436 0.562938 0.008066 24 H -0.000172 -0.015410 0.000255 0.000132 0.008066 0.628337 25 H 0.000104 -0.000207 0.000028 -0.000006 -0.000001 0.001502 26 H -0.000003 -0.000141 -0.000003 0.000015 -0.000009 -0.003292 25 26 1 C 0.354728 0.361355 2 C -0.031600 -0.031094 3 C -0.004055 0.001395 4 C 0.001488 -0.000031 5 C -0.007823 0.006481 6 C -0.031924 -0.033100 7 H 0.006182 -0.006600 8 C -0.006649 -0.000657 9 C -0.000029 0.002027 10 H 0.000003 -0.000041 11 H 0.000020 0.000077 12 C 0.002812 0.000002 13 H 0.000019 0.000022 14 H 0.005081 -0.000202 15 H -0.000118 -0.000017 16 H -0.000142 -0.000154 17 H 0.003435 0.000062 18 H -0.000066 0.000094 19 H 0.000104 -0.000003 20 C -0.000207 -0.000141 21 H 0.000028 -0.000003 22 H -0.000006 0.000015 23 H -0.000001 -0.000009 24 H 0.001502 -0.003292 25 H 0.607194 -0.040478 26 H -0.040478 0.600416 Mulliken charges: 1 1 C -0.298336 2 C -0.172325 3 C 0.185457 4 C -0.327192 5 C -0.272513 6 C -0.159778 7 H 0.127002 8 C 0.244557 9 C -0.410071 10 H 0.128518 11 H 0.130705 12 C -0.523032 13 H 0.158134 14 H 0.154554 15 H 0.152025 16 H 0.134803 17 H 0.136707 18 H 0.142532 19 H 0.136762 20 C -0.512864 21 H 0.148977 22 H 0.149617 23 H 0.150812 24 H 0.110572 25 H 0.140501 26 H 0.143875 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013960 2 C -0.061753 3 C 0.185457 4 C -0.047898 5 C -0.001003 6 C -0.032776 8 C 0.244557 9 C -0.150848 12 C -0.058319 20 C -0.063458 Electronic spatial extent (au): = 1882.6991 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3476 Y= 0.2593 Z= -0.3199 Tot= 0.5389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5563 YY= -63.0000 ZZ= -62.8370 XY= 0.4787 XZ= 1.2075 YZ= 0.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2414 YY= -0.2022 ZZ= -0.0392 XY= 0.4787 XZ= 1.2075 YZ= 0.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5855 YYY= -1.3241 ZZZ= 2.0648 XYY= 5.7947 XXY= 0.9148 XXZ= -2.6734 XZZ= -1.8522 YZZ= 1.0081 YYZ= -2.0831 XYZ= 0.8052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1906.1180 YYYY= -377.4324 ZZZZ= -267.9274 XXXY= 0.5497 XXXZ= 6.2846 YYYX= -7.1164 YYYZ= -0.1406 ZZZX= -1.0968 ZZZY= 0.0438 XXYY= -395.3104 XXZZ= -372.0429 YYZZ= -110.1323 XXYZ= -1.4653 YYXZ= 2.5342 ZZXY= 6.0278 N-N= 5.270867007280D+02 E-N=-1.957042602912D+03 KE= 3.867437607537D+02 B after Tr= -0.000178 0.002837 -0.000607 Rot= 1.000000 -0.000172 0.000005 0.000331 Ang= -0.04 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 H,6,B6,5,A5,4,D4,0 C,6,B7,5,A6,4,D5,0 C,8,B8,6,A7,5,D6,0 H,9,B9,8,A8,6,D7,0 H,9,B10,8,A9,6,D8,0 C,8,B11,6,A10,5,D9,0 H,12,B12,8,A11,6,D10,0 H,12,B13,8,A12,6,D11,0 H,12,B14,8,A13,6,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=1.50899391 B2=1.3396816 B3=1.51516436 B4=1.53510224 B5=1.5422365 B6=1.09918624 B7=1.52033179 B8=1.33771566 B9=1.08759415 B10=1.08766279 B11=1.51169242 B12=1.09775362 B13=1.0976227 B14=1.0942345 B15=1.09708441 B16=1.0983352 B17=1.10218691 B18=1.09986943 B19=1.50692966 B20=1.09922944 B21=1.09947662 B22=1.09487565 B23=1.09050067 B24=1.1013923 B25=1.0986343 A1=124.66812891 A2=121.3832343 A3=113.03524552 A4=110.90189613 A5=107.13634888 A6=113.48229884 A7=120.7386486 A8=121.84645267 A9=121.75719965 A10=118.22820211 A11=111.43914718 A12=111.91622387 A13=111.12457788 A14=110.12447662 A15=109.06476411 A16=109.11631981 A17=109.42271252 A18=122.33848654 A19=111.27202469 A20=111.13631778 A21=111.83464018 A22=116.335642 A23=109.42185178 A24=109.81784854 D1=-1.35288586 D2=-14.51756904 D3=45.9408352 D4=53.84552224 D5=172.03747 D6=-125.2052094 D7=-179.53421226 D8=0.46713842 D9=54.62336045 D10=-62.94916178 D11=56.18867955 D12=176.80509667 D13=168.30072932 D14=-74.68826309 D15=108.21016299 D16=-137.17783436 D17=178.23225904 D18=119.58735951 D19=-122.08759356 D20=-1.39469141 D21=164.78799585 D22=108.16601587 D23=-136.62613639 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 (R)-limonene\ \0,1\C,-0.0110786827,-0.0279709616,0.0104954793\C,0.0064490348,-0.0513 540384,1.5192064\C,1.1152283804,0.0005611269,2.269313032\C,2.491970280 6,0.0596743307,1.6393841502\C,2.4856911017,-0.3002009767,0.147074117\C ,1.3401320209,0.4241582274,-0.5887869927\H,1.4425542534,1.4967175614,- 0.3712173642\C,1.3933854824,0.2633351085,-2.0996505682\C,1.4002275883, 1.3341361319,-2.9014120839\H,1.4304970541,1.2398949882,-3.9844925962\H ,1.3758149475,2.3465443447,-2.5046199637\C,1.4422299606,-1.1364254184, -2.6684199985\H,2.3540918699,-1.6636045998,-2.359141844\H,0.5973452963 ,-1.7475929822,-2.3257544114\H,1.4209681636,-1.1185801488,-3.762302356 2\H,3.4511358975,-0.0445003505,-0.3069388103\H,2.3603845392,-1.3861414 279,0.0404353629\H,2.9110890348,1.0690505692,1.7819150332\H,3.17153832 02,-0.613989365,2.1816730691\C,1.069642658,0.0129198751,3.7755023303\H ,1.5986947224,-0.8532389446,4.1976138839\H,1.5666127657,0.9064300346,4 .1798649669\H,0.0415902744,-0.0003498054,4.1519128902\H,-0.9639795096, -0.1075290207,2.0134781157\H,-0.2817101099,-1.0262002105,-0.3681362685 \H,-0.806318384,0.6428862644,-0.3424092123\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-390.6769299\RMSD=5.399e-09\RMSF=6.359e-06\Dipole=0.084329 7,-0.1378759,0.1372027\Quadrupole=-0.1802084,-0.0799632,0.2601716,0.00 00073,0.4183756,0.8565277\PG=C01 [X(C10H16)]\\@ The archive entry for this job was punched. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 31 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 31 minutes 42.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:55:10 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-13362/417763/Gau-28341.chk" ------------------- C10H16 (R)-limonene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0110786827,-0.0279709616,0.0104954793 C,0,0.0064490348,-0.0513540384,1.5192064 C,0,1.1152283804,0.0005611269,2.269313032 C,0,2.4919702806,0.0596743307,1.6393841502 C,0,2.4856911017,-0.3002009767,0.147074117 C,0,1.3401320209,0.4241582274,-0.5887869927 H,0,1.4425542534,1.4967175614,-0.3712173642 C,0,1.3933854824,0.2633351085,-2.0996505682 C,0,1.4002275883,1.3341361319,-2.9014120839 H,0,1.4304970541,1.2398949882,-3.9844925962 H,0,1.3758149475,2.3465443447,-2.5046199637 C,0,1.4422299606,-1.1364254184,-2.6684199985 H,0,2.3540918699,-1.6636045998,-2.359141844 H,0,0.5973452963,-1.7475929822,-2.3257544114 H,0,1.4209681636,-1.1185801488,-3.7623023562 H,0,3.4511358975,-0.0445003505,-0.3069388103 H,0,2.3603845392,-1.3861414279,0.0404353629 H,0,2.9110890348,1.0690505692,1.7819150332 H,0,3.1715383202,-0.613989365,2.1816730691 C,0,1.069642658,0.0129198751,3.7755023303 H,0,1.5986947224,-0.8532389446,4.1976138839 H,0,1.5666127657,0.9064300346,4.1798649669 H,0,0.0415902744,-0.0003498054,4.1519128902 H,0,-0.9639795096,-0.1075290207,2.0134781157 H,0,-0.2817101099,-1.0262002105,-0.3681362685 H,0,-0.806318384,0.6428862644,-0.3424092123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5457 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.1014 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3397 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5152 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.5069 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5351 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0999 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5422 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.5203 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3377 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.5117 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0978 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0976 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0992 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.0995 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4579 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 109.4219 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 109.8178 calculate D2E/DX2 analytically ! ! A4 A(6,1,25) 110.2804 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 109.2446 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 105.3755 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6681 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 116.3356 calculate D2E/DX2 analytically ! ! A9 A(3,2,24) 118.9947 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3832 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 122.3385 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 116.2771 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.0352 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 109.1163 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.4227 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 109.9962 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 109.7699 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 105.2013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9019 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 110.1245 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 109.0648 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 110.2878 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 109.4699 calculate D2E/DX2 analytically ! ! A24 A(16,5,17) 106.8975 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.0833 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 106.8656 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 112.6414 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 107.1363 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 113.4823 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 107.2571 calculate D2E/DX2 analytically ! ! A31 A(6,8,9) 120.7386 calculate D2E/DX2 analytically ! ! A32 A(6,8,12) 118.2282 calculate D2E/DX2 analytically ! ! A33 A(9,8,12) 121.0329 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 121.8465 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 121.7572 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 116.3963 calculate D2E/DX2 analytically ! ! A37 A(8,12,13) 111.4391 calculate D2E/DX2 analytically ! ! A38 A(8,12,14) 111.9162 calculate D2E/DX2 analytically ! ! A39 A(8,12,15) 111.1246 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 106.5014 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 107.7954 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 107.8311 calculate D2E/DX2 analytically ! ! A43 A(3,20,21) 111.272 calculate D2E/DX2 analytically ! ! A44 A(3,20,22) 111.1363 calculate D2E/DX2 analytically ! ! A45 A(3,20,23) 111.8346 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 106.3546 calculate D2E/DX2 analytically ! ! A47 A(21,20,23) 108.0803 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 107.9284 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.7514 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 164.788 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 108.166 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,24) -72.2946 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -136.6261 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,24) 42.9133 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 44.9739 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -70.5365 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) 171.9259 calculate D2E/DX2 analytically ! ! D10 D(25,1,6,5) -77.4603 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,7) 167.0293 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,8) 49.4917 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 167.1736 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) 51.6632 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,8) -65.8745 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.3529 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) 178.2323 calculate D2E/DX2 analytically ! ! D18 D(24,2,3,4) 179.119 calculate D2E/DX2 analytically ! ! D19 D(24,2,3,20) -1.2958 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -14.5176 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,18) 108.2102 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -137.1778 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) 165.8733 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,18) -71.3989 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,19) 43.2131 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,21) 119.5874 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,22) -122.0876 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,23) -1.3947 calculate D2E/DX2 analytically ! ! D29 D(4,3,20,21) -60.8076 calculate D2E/DX2 analytically ! ! D30 D(4,3,20,22) 57.5174 calculate D2E/DX2 analytically ! ! D31 D(4,3,20,23) 178.2103 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 45.9408 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 168.3007 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,17) -74.6883 calculate D2E/DX2 analytically ! ! D35 D(18,4,5,6) -76.296 calculate D2E/DX2 analytically ! ! D36 D(18,4,5,16) 46.0639 calculate D2E/DX2 analytically ! ! D37 D(18,4,5,17) 163.0749 calculate D2E/DX2 analytically ! ! D38 D(19,4,5,6) 168.4075 calculate D2E/DX2 analytically ! ! D39 D(19,4,5,16) -69.2326 calculate D2E/DX2 analytically ! ! D40 D(19,4,5,17) 47.7784 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -61.4907 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 53.8455 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,8) 172.0375 calculate D2E/DX2 analytically ! ! D44 D(16,5,6,1) 176.2444 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,7) -68.4193 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,8) 49.7726 calculate D2E/DX2 analytically ! ! D47 D(17,5,6,1) 58.898 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,7) 174.2343 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,8) -67.5738 calculate D2E/DX2 analytically ! ! D50 D(1,6,8,9) 110.223 calculate D2E/DX2 analytically ! ! D51 D(1,6,8,12) -69.9485 calculate D2E/DX2 analytically ! ! D52 D(5,6,8,9) -125.2052 calculate D2E/DX2 analytically ! ! D53 D(5,6,8,12) 54.6234 calculate D2E/DX2 analytically ! ! D54 D(7,6,8,9) -7.0831 calculate D2E/DX2 analytically ! ! D55 D(7,6,8,12) 172.7455 calculate D2E/DX2 analytically ! ! D56 D(6,8,9,10) -179.5342 calculate D2E/DX2 analytically ! ! D57 D(6,8,9,11) 0.4671 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,10) 0.6421 calculate D2E/DX2 analytically ! ! D59 D(12,8,9,11) -179.3566 calculate D2E/DX2 analytically ! ! D60 D(6,8,12,13) -62.9492 calculate D2E/DX2 analytically ! ! D61 D(6,8,12,14) 56.1887 calculate D2E/DX2 analytically ! ! D62 D(6,8,12,15) 176.8051 calculate D2E/DX2 analytically ! ! D63 D(9,8,12,13) 116.8789 calculate D2E/DX2 analytically ! ! D64 D(9,8,12,14) -123.9833 calculate D2E/DX2 analytically ! ! D65 D(9,8,12,15) -3.3669 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 -0.011079 -0.027971 0.010495 2 6 0 0.006449 -0.051354 1.519206 3 6 0 1.115228 0.000561 2.269313 4 6 0 2.491970 0.059674 1.639384 5 6 0 2.485691 -0.300201 0.147074 6 6 0 1.340132 0.424158 -0.588787 7 1 0 1.442554 1.496718 -0.371217 8 6 0 1.393385 0.263335 -2.099651 9 6 0 1.400228 1.334136 -2.901412 10 1 0 1.430497 1.239895 -3.984493 11 1 0 1.375815 2.346544 -2.504620 12 6 0 1.442230 -1.136425 -2.668420 13 1 0 2.354092 -1.663605 -2.359142 14 1 0 0.597345 -1.747593 -2.325754 15 1 0 1.420968 -1.118580 -3.762302 16 1 0 3.451136 -0.044500 -0.306939 17 1 0 2.360385 -1.386141 0.040435 18 1 0 2.911089 1.069051 1.781915 19 1 0 3.171538 -0.613989 2.181673 20 6 0 1.069643 0.012920 3.775502 21 1 0 1.598695 -0.853239 4.197614 22 1 0 1.566613 0.906430 4.179865 23 1 0 0.041590 -0.000350 4.151913 24 1 0 -0.963980 -0.107529 2.013478 25 1 0 -0.281710 -1.026200 -0.368136 26 1 0 -0.806318 0.642886 -0.342409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508994 0.000000 3 C 2.524210 1.339682 0.000000 4 C 2.987677 2.490901 1.515164 0.000000 5 C 2.515278 2.844523 2.544116 1.535102 0.000000 6 C 1.545746 2.539381 2.898060 2.534626 1.542237 7 H 2.140894 2.834189 3.052544 2.684937 2.141419 8 C 2.551489 3.888283 4.385689 3.902403 2.560952 9 C 3.510887 4.837775 5.347527 4.840969 3.625266 10 H 4.432331 5.829746 6.383215 5.843598 4.533781 11 H 3.726607 4.880190 5.325597 4.862957 3.907501 12 C 3.243049 4.557967 5.077487 4.592362 3.116904 13 H 3.726192 4.811690 5.072162 4.356250 2.856100 14 H 2.964008 4.243832 4.943571 4.751646 3.431570 15 H 4.180214 5.570832 6.142177 5.631478 4.133595 16 H 3.476775 3.898810 3.477868 2.172331 1.097084 17 H 2.733013 3.083737 2.905384 2.159707 1.098335 18 H 3.588934 3.124301 2.145773 1.102187 2.174516 19 H 3.896984 3.282257 2.147967 1.099869 2.169895 20 C 3.917258 2.495072 1.506930 2.566749 3.907522 21 H 4.561184 3.217473 2.163575 2.859352 4.183239 22 H 4.554762 3.229639 2.162072 2.833253 4.308604 23 H 4.141844 2.633435 2.167229 3.510095 4.701305 24 H 2.219524 1.090501 2.097675 3.480157 3.926934 25 H 1.101392 2.143694 3.156234 3.592014 2.907065 26 H 1.098634 2.146666 3.305453 3.891831 3.459239 6 7 8 9 10 6 C 0.000000 7 H 1.099186 0.000000 8 C 1.520332 2.123942 0.000000 9 C 2.485942 2.535766 1.337716 0.000000 10 H 3.493481 3.622411 2.123129 1.087594 0.000000 11 H 2.714269 2.297404 2.122279 1.087663 1.848698 12 C 2.602060 3.494364 1.511692 2.481879 2.716447 13 H 2.919079 3.843225 2.168730 3.192235 3.453274 14 H 2.878418 3.880740 2.174542 3.236210 3.517192 15 H 3.529557 4.282488 2.162143 2.599496 2.368937 16 H 2.180692 2.532565 2.746437 3.583037 4.388286 17 H 2.171180 3.053317 2.869813 4.120228 4.894977 18 H 2.916165 2.641112 4.244897 4.928136 5.955904 19 H 3.479547 3.736538 4.718184 5.724551 6.670061 20 C 4.391959 4.419955 5.889392 6.814403 7.864681 21 H 4.960668 5.140126 6.398783 7.431027 8.447270 22 H 4.798325 4.590880 6.314736 7.096133 8.172298 23 H 4.933625 4.966147 6.401478 7.305898 8.346758 24 H 3.516163 3.748571 4.755264 5.641278 6.597327 25 H 2.186915 3.055849 2.732579 3.849362 4.598356 26 H 2.171588 2.405678 2.840890 3.448937 4.315615 11 12 13 14 15 11 H 0.000000 12 C 3.487452 0.000000 13 H 4.130313 1.097754 0.000000 14 H 4.171327 1.097623 1.759070 0.000000 15 H 3.686583 1.094234 1.771054 1.771350 0.000000 16 H 3.854070 3.287035 2.834879 3.888478 4.149068 17 H 4.623811 2.871108 2.415574 2.972845 3.926182 18 H 4.729000 5.179494 4.992595 5.491797 6.143658 19 H 5.826725 5.175601 4.731692 5.313043 6.216909 20 C 6.706674 6.556215 6.488020 6.367716 7.630349 21 H 7.430224 6.873652 6.649689 6.660098 7.966320 22 H 6.840517 7.147569 7.069923 7.092701 8.197555 23 H 7.183140 7.054743 7.106892 6.732154 8.110976 24 H 5.648922 5.363641 5.705329 4.894536 6.330074 25 H 4.322888 2.876704 3.364200 2.263938 3.798422 26 H 3.512736 3.692187 4.401739 3.408566 4.445136 16 17 18 19 20 16 H 0.000000 17 H 1.763635 0.000000 18 H 2.427953 3.060064 0.000000 19 H 2.568206 2.416421 1.749361 0.000000 20 C 4.726641 4.192149 2.912169 2.711323 0.000000 21 H 4.937266 4.259846 3.354575 2.568092 1.099229 22 H 4.958539 4.798003 2.753947 2.979972 1.099477 23 H 5.613226 4.919499 3.872277 3.748996 1.094876 24 H 4.988141 4.071749 4.056367 4.169808 2.693484 25 H 3.860262 2.697620 4.382552 4.312351 4.480588 26 H 4.312734 3.780414 4.302730 4.875866 4.568729 21 22 23 24 25 21 H 0.000000 22 H 1.760051 0.000000 23 H 1.775974 1.774465 0.000000 24 H 3.448743 3.482132 2.365494 0.000000 25 H 4.940841 5.275952 4.646260 2.642260 0.000000 26 H 5.351102 5.113826 4.618618 2.477536 1.749779 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 -0.046712 -1.293944 -0.180454 2 6 0 1.459872 -1.211509 -0.158684 3 6 0 2.158826 -0.081563 0.012878 4 6 0 1.467523 1.256852 0.175563 5 6 0 -0.013597 1.220698 -0.226328 6 6 0 -0.716106 -0.014935 0.372158 7 1 0 -0.530141 -0.000225 1.455399 8 6 0 -2.223355 -0.010491 0.173194 9 6 0 -3.051153 -0.133227 1.216827 10 1 0 -4.131821 -0.139797 1.094451 11 1 0 -2.679101 -0.231857 2.234107 12 6 0 -2.758560 0.140053 -1.232547 13 1 0 -2.476710 1.107653 -1.667718 14 1 0 -2.363803 -0.631537 -1.906040 15 1 0 -3.850544 0.071692 -1.248201 16 1 0 -0.515988 2.139523 0.100716 17 1 0 -0.087429 1.189041 -1.321722 18 1 0 1.566160 1.589248 1.221794 19 1 0 1.995988 2.016162 -0.419320 20 6 0 3.664780 -0.065245 0.064569 21 1 0 4.084671 0.556557 -0.738774 22 1 0 4.024376 0.365935 1.009885 23 1 0 4.086370 -1.071367 -0.028884 24 1 0 1.997702 -2.151525 -0.286352 25 1 0 -0.387972 -1.489424 -1.209236 26 1 0 -0.380866 -2.160210 0.406846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0519947 0.7093305 0.6717610 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 527.0867007280 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= 1.64D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Initial guess from the checkpoint file: "/scratch/webmo-13362/417763/Gau-28341.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) = -390.676929941 A.U. after 1 cycles NFock= 1 Conv=0.15D-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= 8.60D+01 3.51D+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= 6.27D+00 5.53D-01. 78 vectors produced by pass 2 Test12= 6.76D-15 1.23D-09 XBig12= 4.77D-02 3.18D-02. 78 vectors produced by pass 3 Test12= 6.76D-15 1.23D-09 XBig12= 9.18D-05 1.29D-03. 78 vectors produced by pass 4 Test12= 6.76D-15 1.23D-09 XBig12= 8.00D-08 2.41D-05. 34 vectors produced by pass 5 Test12= 6.76D-15 1.23D-09 XBig12= 3.98D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 6.76D-15 1.23D-09 XBig12= 3.00D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 427 with 81 vectors. Isotropic polarizability for W= 0.000000 102.84 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 -- -10.18752 -10.18521 -10.18226 -10.18115 -10.17980 Alpha occ. eigenvalues -- -10.17799 -10.17713 -10.17592 -10.17111 -10.16589 Alpha occ. eigenvalues -- -0.83800 -0.79518 -0.74381 -0.73479 -0.68139 Alpha occ. eigenvalues -- -0.66986 -0.61474 -0.59063 -0.52281 -0.50380 Alpha occ. eigenvalues -- -0.46737 -0.44443 -0.43584 -0.43065 -0.42295 Alpha occ. eigenvalues -- -0.40692 -0.40367 -0.39561 -0.37983 -0.36365 Alpha occ. eigenvalues -- -0.36132 -0.35762 -0.34615 -0.31821 -0.31318 Alpha occ. eigenvalues -- -0.29794 -0.23891 -0.22564 Alpha virt. eigenvalues -- 0.02780 0.03672 0.09194 0.10525 0.11787 Alpha virt. eigenvalues -- 0.12921 0.13710 0.14362 0.15254 0.16222 Alpha virt. eigenvalues -- 0.17224 0.17604 0.18210 0.18667 0.19771 Alpha virt. eigenvalues -- 0.20097 0.21060 0.22288 0.22839 0.23911 Alpha virt. eigenvalues -- 0.26591 0.27767 0.28387 0.28751 0.32218 Alpha virt. eigenvalues -- 0.35862 0.39200 0.45862 0.49761 0.51598 Alpha virt. eigenvalues -- 0.51903 0.54208 0.54350 0.55634 0.56487 Alpha virt. eigenvalues -- 0.57931 0.58483 0.62480 0.63663 0.64321 Alpha virt. eigenvalues -- 0.65358 0.66741 0.67655 0.69837 0.71218 Alpha virt. eigenvalues -- 0.72460 0.74439 0.74911 0.75552 0.77267 Alpha virt. eigenvalues -- 0.79933 0.80360 0.83595 0.84271 0.85541 Alpha virt. eigenvalues -- 0.87653 0.88074 0.88550 0.89707 0.90421 Alpha virt. eigenvalues -- 0.91177 0.91945 0.92132 0.92440 0.93923 Alpha virt. eigenvalues -- 0.95112 0.96805 0.98553 0.98958 1.00400 Alpha virt. eigenvalues -- 1.01453 1.04698 1.08979 1.16164 1.18096 Alpha virt. eigenvalues -- 1.20400 1.25538 1.29142 1.29946 1.36245 Alpha virt. eigenvalues -- 1.41090 1.42244 1.44704 1.46184 1.51083 Alpha virt. eigenvalues -- 1.60004 1.64856 1.66765 1.72689 1.73176 Alpha virt. eigenvalues -- 1.75659 1.79190 1.82134 1.84178 1.85545 Alpha virt. eigenvalues -- 1.88240 1.90363 1.92929 1.93378 1.95052 Alpha virt. eigenvalues -- 1.96673 1.96922 1.98693 2.01420 2.06428 Alpha virt. eigenvalues -- 2.08003 2.09586 2.13781 2.16453 2.19564 Alpha virt. eigenvalues -- 2.20465 2.21731 2.26407 2.27390 2.32724 Alpha virt. eigenvalues -- 2.33983 2.35404 2.39021 2.40972 2.43377 Alpha virt. eigenvalues -- 2.43511 2.45562 2.48080 2.50931 2.55001 Alpha virt. eigenvalues -- 2.61315 2.65449 2.70535 2.73777 2.76897 Alpha virt. eigenvalues -- 2.86171 2.96087 2.99524 3.07070 4.11518 Alpha virt. eigenvalues -- 4.14320 4.18819 4.21154 4.27747 4.32751 Alpha virt. eigenvalues -- 4.45414 4.51096 4.53759 4.66933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134779 0.330933 -0.022601 -0.032162 -0.044663 0.357372 2 C 0.330933 4.957343 0.726562 -0.045857 -0.012723 -0.032490 3 C -0.022601 0.726562 4.612236 0.375736 -0.027979 -0.012408 4 C -0.032162 -0.045857 0.375736 5.120834 0.346402 -0.027592 5 C -0.044663 -0.012723 -0.027979 0.346402 5.078355 0.360124 6 C 0.357372 -0.032490 -0.012408 -0.027592 0.360124 5.001947 7 H -0.047898 0.000793 -0.001138 -0.000673 -0.054636 0.368525 8 C -0.040087 0.004178 0.000524 0.003578 -0.042275 0.394675 9 C -0.001479 -0.000053 0.000004 -0.000122 0.000149 -0.031254 10 H -0.000154 0.000003 -0.000000 0.000003 -0.000185 0.005697 11 H 0.000283 -0.000009 -0.000002 -0.000017 0.000254 -0.014499 12 C -0.006930 0.000208 -0.000038 0.000231 -0.005672 -0.071135 13 H -0.000115 0.000014 -0.000005 -0.000015 0.004446 -0.004348 14 H 0.002184 -0.000240 0.000008 -0.000016 -0.001159 -0.001532 15 H 0.000078 0.000001 0.000000 -0.000001 0.000095 0.004504 16 H 0.005582 0.000349 0.003769 -0.030174 0.363236 -0.038323 17 H -0.006413 0.001650 -0.003521 -0.036654 0.369248 -0.036473 18 H 0.001172 -0.003043 -0.032550 0.355114 -0.030079 -0.006553 19 H 0.000025 0.002147 -0.038703 0.364581 -0.033292 0.004805 20 C 0.007698 -0.038882 0.364966 -0.077825 0.004635 -0.000092 21 H -0.000235 -0.000633 -0.030228 -0.001309 -0.000193 0.000050 22 H -0.000111 -0.000978 -0.033552 -0.001028 0.000165 -0.000046 23 H -0.000010 -0.004231 -0.027672 0.004697 -0.000163 0.000017 24 H -0.054995 0.349976 -0.036206 0.008004 -0.000237 0.003830 25 H 0.354728 -0.031600 -0.004055 0.001488 -0.007823 -0.031924 26 H 0.361355 -0.031094 0.001395 -0.000031 0.006481 -0.033100 7 8 9 10 11 12 1 C -0.047898 -0.040087 -0.001479 -0.000154 0.000283 -0.006930 2 C 0.000793 0.004178 -0.000053 0.000003 -0.000009 0.000208 3 C -0.001138 0.000524 0.000004 -0.000000 -0.000002 -0.000038 4 C -0.000673 0.003578 -0.000122 0.000003 -0.000017 0.000231 5 C -0.054636 -0.042275 0.000149 -0.000185 0.000254 -0.005672 6 C 0.368525 0.394675 -0.031254 0.005697 -0.014499 -0.071135 7 H 0.638317 -0.039294 -0.011532 0.000110 0.008479 0.006364 8 C -0.039294 4.567306 0.674480 -0.021058 -0.025211 0.380737 9 C -0.011532 0.674480 5.134073 0.353258 0.355857 -0.061587 10 H 0.000110 -0.021058 0.353258 0.584189 -0.045222 -0.012601 11 H 0.008479 -0.025211 0.355857 -0.045222 0.582562 0.007062 12 C 0.006364 0.380737 -0.061587 -0.012601 0.007062 5.194939 13 H -0.000059 -0.029279 -0.000073 0.000196 -0.000189 0.362071 14 H -0.000028 -0.031626 0.000860 0.000160 -0.000203 0.359874 15 H -0.000143 -0.026528 -0.006134 0.007158 0.000005 0.363887 16 H -0.003733 0.000795 0.001664 -0.000043 0.000049 -0.000769 17 H 0.006329 -0.007808 -0.000036 0.000009 -0.000004 0.003571 18 H 0.003633 -0.000180 -0.000001 0.000000 0.000001 0.000005 19 H 0.000123 -0.000067 0.000000 -0.000000 0.000000 0.000001 20 C -0.000133 -0.000001 0.000000 0.000000 -0.000000 0.000000 21 H 0.000004 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000015 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000019 -0.000110 -0.000000 -0.000000 0.000000 -0.000001 25 H 0.006182 -0.006649 -0.000029 0.000003 0.000020 0.002812 26 H -0.006600 -0.000657 0.002027 -0.000041 0.000077 0.000002 13 14 15 16 17 18 1 C -0.000115 0.002184 0.000078 0.005582 -0.006413 0.001172 2 C 0.000014 -0.000240 0.000001 0.000349 0.001650 -0.003043 3 C -0.000005 0.000008 0.000000 0.003769 -0.003521 -0.032550 4 C -0.000015 -0.000016 -0.000001 -0.030174 -0.036654 0.355114 5 C 0.004446 -0.001159 0.000095 0.363236 0.369248 -0.030079 6 C -0.004348 -0.001532 0.004504 -0.038323 -0.036473 -0.006553 7 H -0.000059 -0.000028 -0.000143 -0.003733 0.006329 0.003633 8 C -0.029279 -0.031626 -0.026528 0.000795 -0.007808 -0.000180 9 C -0.000073 0.000860 -0.006134 0.001664 -0.000036 -0.000001 10 H 0.000196 0.000160 0.007158 -0.000043 0.000009 0.000000 11 H -0.000189 -0.000203 0.000005 0.000049 -0.000004 0.000001 12 C 0.362071 0.359874 0.363887 -0.000769 0.003571 0.000005 13 H 0.573264 -0.036947 -0.028355 0.000349 0.000866 -0.000002 14 H -0.036947 0.576865 -0.028059 0.000152 0.000268 -0.000001 15 H -0.028355 -0.028059 0.561669 -0.000050 -0.000016 0.000000 16 H 0.000349 0.000152 -0.000050 0.607026 -0.037650 -0.004958 17 H 0.000866 0.000268 -0.000016 -0.037650 0.606612 0.005550 18 H -0.000002 -0.000001 0.000000 -0.004958 0.005550 0.608477 19 H 0.000008 0.000000 -0.000000 -0.001655 -0.005659 -0.041479 20 C -0.000000 -0.000000 -0.000000 -0.000138 -0.000016 -0.000233 21 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000545 22 H -0.000000 -0.000000 -0.000000 0.000007 0.000004 0.003498 23 H 0.000000 0.000000 -0.000000 0.000002 -0.000001 -0.000159 24 H 0.000000 0.000006 -0.000000 0.000014 -0.000062 -0.000228 25 H 0.000019 0.005081 -0.000118 -0.000142 0.003435 -0.000066 26 H 0.000022 -0.000202 -0.000017 -0.000154 0.000062 0.000094 19 20 21 22 23 24 1 C 0.000025 0.007698 -0.000235 -0.000111 -0.000010 -0.054995 2 C 0.002147 -0.038882 -0.000633 -0.000978 -0.004231 0.349976 3 C -0.038703 0.364966 -0.030228 -0.033552 -0.027672 -0.036206 4 C 0.364581 -0.077825 -0.001309 -0.001028 0.004697 0.008004 5 C -0.033292 0.004635 -0.000193 0.000165 -0.000163 -0.000237 6 C 0.004805 -0.000092 0.000050 -0.000046 0.000017 0.003830 7 H 0.000123 -0.000133 0.000004 -0.000015 0.000001 0.000019 8 C -0.000067 -0.000001 0.000000 -0.000000 -0.000000 -0.000110 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000001 13 H 0.000008 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000006 15 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.001655 -0.000138 -0.000008 0.000007 0.000002 0.000014 17 H -0.005659 -0.000016 0.000000 0.000004 -0.000001 -0.000062 18 H -0.041479 -0.000233 -0.000545 0.003498 -0.000159 -0.000228 19 H 0.612018 -0.003967 0.005205 -0.000821 0.000037 -0.000172 20 C -0.003967 5.186350 0.359773 0.364628 0.361860 -0.015410 21 H 0.005205 0.359773 0.585450 -0.038841 -0.027747 0.000255 22 H -0.000821 0.364628 -0.038841 0.585768 -0.028436 0.000132 23 H 0.000037 0.361860 -0.027747 -0.028436 0.562938 0.008066 24 H -0.000172 -0.015410 0.000255 0.000132 0.008066 0.628337 25 H 0.000104 -0.000207 0.000028 -0.000006 -0.000001 0.001502 26 H -0.000003 -0.000141 -0.000003 0.000015 -0.000009 -0.003292 25 26 1 C 0.354728 0.361355 2 C -0.031600 -0.031094 3 C -0.004055 0.001395 4 C 0.001488 -0.000031 5 C -0.007823 0.006481 6 C -0.031924 -0.033100 7 H 0.006182 -0.006600 8 C -0.006649 -0.000657 9 C -0.000029 0.002027 10 H 0.000003 -0.000041 11 H 0.000020 0.000077 12 C 0.002812 0.000002 13 H 0.000019 0.000022 14 H 0.005081 -0.000202 15 H -0.000118 -0.000017 16 H -0.000142 -0.000154 17 H 0.003435 0.000062 18 H -0.000066 0.000094 19 H 0.000104 -0.000003 20 C -0.000207 -0.000141 21 H 0.000028 -0.000003 22 H -0.000006 0.000015 23 H -0.000001 -0.000009 24 H 0.001502 -0.003292 25 H 0.607194 -0.040478 26 H -0.040478 0.600416 Mulliken charges: 1 1 C -0.298336 2 C -0.172325 3 C 0.185457 4 C -0.327192 5 C -0.272513 6 C -0.159778 7 H 0.127002 8 C 0.244557 9 C -0.410071 10 H 0.128518 11 H 0.130705 12 C -0.523032 13 H 0.158134 14 H 0.154553 15 H 0.152025 16 H 0.134803 17 H 0.136707 18 H 0.142532 19 H 0.136762 20 C -0.512864 21 H 0.148977 22 H 0.149617 23 H 0.150812 24 H 0.110572 25 H 0.140501 26 H 0.143875 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013960 2 C -0.061752 3 C 0.185457 4 C -0.047898 5 C -0.001003 6 C -0.032776 8 C 0.244557 9 C -0.150848 12 C -0.058319 20 C -0.063458 APT charges: 1 1 C 0.100589 2 C -0.023223 3 C 0.060837 4 C 0.108143 5 C 0.094822 6 C 0.070426 7 H -0.059657 8 C 0.146626 9 C -0.156161 10 H 0.004884 11 H 0.015937 12 C 0.024995 13 H -0.013106 14 H -0.010060 15 H -0.017905 16 H -0.047190 17 H -0.039639 18 H -0.055438 19 H -0.058537 20 C 0.088915 21 H -0.041959 22 H -0.037009 23 H -0.023939 24 H -0.034027 25 H -0.050437 26 H -0.047890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002262 2 C -0.057250 3 C 0.060837 4 C -0.005832 5 C 0.007994 6 C 0.010770 8 C 0.146626 9 C -0.135340 12 C -0.016076 20 C -0.013992 Electronic spatial extent (au): = 1882.6991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3476 Y= 0.2593 Z= -0.3199 Tot= 0.5389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5563 YY= -63.0000 ZZ= -62.8370 XY= 0.4787 XZ= 1.2075 YZ= 0.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2414 YY= -0.2022 ZZ= -0.0392 XY= 0.4787 XZ= 1.2075 YZ= 0.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5854 YYY= -1.3241 ZZZ= 2.0648 XYY= 5.7947 XXY= 0.9148 XXZ= -2.6734 XZZ= -1.8522 YZZ= 1.0081 YYZ= -2.0831 XYZ= 0.8052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1906.1181 YYYY= -377.4324 ZZZZ= -267.9274 XXXY= 0.5497 XXXZ= 6.2846 YYYX= -7.1164 YYYZ= -0.1406 ZZZX= -1.0968 ZZZY= 0.0438 XXYY= -395.3104 XXZZ= -372.0429 YYZZ= -110.1323 XXYZ= -1.4653 YYXZ= 2.5342 ZZXY= 6.0278 N-N= 5.270867007280D+02 E-N=-1.957042602122D+03 KE= 3.867437605453D+02 Exact polarizability: 128.957 7.098 91.146 -5.370 0.467 88.429 Approx polarizability: 156.797 16.227 139.598 -10.483 2.250 137.911 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 --- -4.4969 -0.0009 -0.0008 -0.0003 5.5288 9.9766 Low frequencies --- 51.4337 73.5532 167.4892 Diagonal vibrational polarizability: 1.7024402 3.7673232 2.7136039 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 -- 51.4219 73.5505 167.4885 Red. masses -- 2.4935 2.9490 2.9667 Frc consts -- 0.0039 0.0094 0.0490 IR Inten -- 0.0770 0.0073 0.1610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.13 0.00 0.02 -0.15 0.06 -0.14 0.00 2 6 0.01 0.01 -0.10 0.00 -0.00 -0.02 0.07 -0.04 -0.00 3 6 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.00 0.00 0.02 4 6 -0.01 -0.01 0.09 -0.00 0.02 -0.13 -0.09 -0.05 0.03 5 6 -0.00 0.01 0.07 -0.00 -0.00 -0.13 -0.04 -0.16 -0.07 6 6 0.00 -0.05 -0.02 0.02 0.00 -0.09 0.00 -0.16 -0.03 7 1 0.02 -0.13 -0.02 0.10 -0.02 -0.11 0.02 -0.13 -0.03 8 6 0.00 -0.01 0.00 0.01 -0.00 0.03 0.00 -0.02 0.00 9 6 0.02 0.22 0.04 0.10 -0.05 0.10 0.00 0.16 0.02 10 1 0.01 0.29 0.07 0.09 -0.06 0.20 -0.00 0.37 0.05 11 1 0.03 0.35 0.05 0.20 -0.09 0.06 0.01 0.09 0.01 12 6 -0.03 -0.19 -0.01 -0.11 0.04 0.08 0.01 0.18 0.02 13 1 0.13 -0.34 -0.22 -0.14 0.05 0.08 0.03 0.24 0.17 14 1 -0.20 -0.41 0.14 -0.18 0.05 0.03 -0.00 0.27 -0.09 15 1 -0.04 0.00 0.05 -0.12 0.05 0.18 0.01 0.20 0.01 16 1 -0.02 -0.02 0.14 -0.00 0.01 -0.15 -0.13 -0.17 -0.16 17 1 0.01 0.09 0.07 -0.01 -0.03 -0.13 0.03 -0.24 -0.07 18 1 -0.03 -0.09 0.12 -0.00 0.12 -0.16 -0.18 -0.08 0.05 19 1 -0.01 0.04 0.16 0.01 -0.05 -0.20 -0.10 0.01 0.09 20 6 0.00 0.01 0.04 -0.01 -0.02 0.25 -0.01 0.16 -0.00 21 1 0.01 0.08 0.10 0.13 -0.04 0.31 -0.09 0.18 -0.02 22 1 -0.02 -0.07 0.08 -0.16 -0.01 0.30 -0.05 0.23 -0.02 23 1 0.01 0.02 -0.04 -0.01 -0.03 0.34 0.11 0.20 0.02 24 1 0.02 0.03 -0.16 0.01 -0.01 0.09 0.13 -0.00 -0.02 25 1 0.03 0.10 -0.16 0.06 0.12 -0.19 0.06 -0.20 0.01 26 1 0.01 -0.05 -0.22 -0.06 -0.01 -0.24 0.12 -0.15 0.03 4 5 6 A A A Frequencies -- 181.0176 182.9684 197.6421 Red. masses -- 1.1282 1.3089 1.5741 Frc consts -- 0.0218 0.0258 0.0362 IR Inten -- 0.2942 0.4208 0.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.01 0.02 -0.01 2 6 0.00 -0.01 0.04 0.00 -0.01 0.03 -0.01 0.00 0.01 3 6 0.00 -0.00 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.06 4 6 0.00 -0.00 0.03 0.01 0.00 -0.07 -0.01 -0.02 0.13 5 6 0.01 0.00 -0.01 -0.03 0.01 0.09 0.05 0.01 -0.07 6 6 -0.00 0.00 -0.02 -0.00 -0.04 0.03 -0.00 0.04 -0.07 7 1 -0.01 0.00 -0.02 0.00 -0.12 0.03 0.00 0.07 -0.07 8 6 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.03 9 6 0.01 -0.05 -0.01 -0.03 0.04 -0.01 0.06 0.00 0.02 10 1 0.01 -0.04 0.01 -0.03 0.08 -0.04 0.05 -0.06 0.09 11 1 0.03 -0.11 -0.02 -0.06 0.06 0.01 0.12 0.06 0.01 12 6 -0.03 0.03 0.00 0.04 -0.00 -0.00 -0.08 -0.04 -0.00 13 1 0.35 -0.16 -0.18 -0.12 0.09 0.09 -0.40 0.10 0.09 14 1 -0.40 -0.25 0.10 0.21 0.13 -0.05 0.16 0.16 -0.09 15 1 -0.06 0.48 0.08 0.05 -0.20 -0.06 -0.06 -0.39 0.01 16 1 0.01 0.00 -0.03 -0.01 -0.02 0.23 0.02 0.03 -0.17 17 1 0.05 -0.01 -0.01 -0.16 0.12 0.10 0.18 -0.04 -0.08 18 1 -0.02 -0.02 0.04 0.14 0.09 -0.11 -0.17 -0.15 0.19 19 1 0.02 0.00 0.05 -0.04 -0.05 -0.19 0.08 0.05 0.30 20 6 0.00 0.02 -0.03 -0.00 0.01 0.00 0.00 -0.01 -0.04 21 1 -0.04 -0.23 -0.25 0.01 -0.33 -0.25 -0.06 -0.22 -0.24 22 1 0.05 0.31 -0.19 -0.01 0.40 -0.17 0.08 0.24 -0.19 23 1 0.01 -0.01 0.25 -0.00 -0.03 0.42 -0.01 -0.03 0.18 24 1 0.00 -0.01 0.06 0.01 -0.02 0.10 -0.02 0.00 -0.05 25 1 0.04 0.03 -0.03 0.06 0.12 -0.10 0.01 -0.01 -0.02 26 1 -0.03 -0.00 -0.04 -0.04 -0.05 -0.17 -0.03 0.04 0.01 7 8 9 A A A Frequencies -- 256.2889 289.7532 326.0996 Red. masses -- 2.1812 2.7255 2.4002 Frc consts -- 0.0844 0.1348 0.1504 IR Inten -- 0.7304 1.3222 0.4375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.06 0.02 -0.11 -0.03 -0.07 0.08 2 6 0.05 -0.03 0.21 -0.08 -0.04 0.12 -0.04 -0.10 0.00 3 6 0.05 -0.01 0.08 -0.11 -0.01 0.09 -0.07 -0.07 -0.05 4 6 0.04 -0.00 -0.02 -0.07 0.02 0.01 0.00 -0.04 -0.02 5 6 0.00 0.01 0.06 -0.03 0.01 -0.06 -0.01 0.09 0.10 6 6 -0.02 -0.03 -0.04 0.04 0.01 -0.01 0.03 0.02 -0.06 7 1 -0.07 -0.08 -0.04 0.13 -0.03 -0.03 -0.03 0.02 -0.05 8 6 -0.04 -0.01 -0.05 0.08 0.01 0.04 0.06 0.03 -0.09 9 6 -0.00 0.02 -0.02 0.10 -0.02 0.05 0.18 -0.00 -0.00 10 1 -0.01 0.05 0.02 0.09 -0.04 0.08 0.16 -0.03 0.16 11 1 0.03 0.01 -0.03 0.13 -0.01 0.04 0.34 0.00 -0.06 12 6 -0.15 0.02 -0.02 0.22 -0.01 0.00 -0.03 0.01 -0.07 13 1 -0.24 0.05 -0.00 0.29 -0.03 0.02 -0.06 -0.00 -0.10 14 1 -0.17 0.06 -0.08 0.29 -0.03 0.07 -0.07 -0.01 -0.08 15 1 -0.15 -0.03 0.08 0.22 0.00 -0.14 -0.03 0.00 0.01 16 1 0.03 -0.01 0.16 -0.08 0.00 -0.12 0.03 0.02 0.37 17 1 -0.06 0.12 0.06 0.02 -0.05 -0.06 -0.13 0.36 0.10 18 1 0.10 0.10 -0.06 -0.12 0.05 0.01 0.11 -0.09 -0.01 19 1 0.00 -0.06 -0.12 -0.00 -0.02 0.02 0.04 -0.07 -0.02 20 6 0.06 0.01 -0.09 -0.12 0.01 -0.07 -0.09 0.10 0.03 21 1 -0.08 0.25 0.03 -0.26 0.14 -0.05 -0.12 0.18 0.07 22 1 0.20 -0.25 -0.02 0.01 -0.11 -0.06 -0.23 0.15 0.06 23 1 0.07 0.05 -0.44 -0.10 0.04 -0.28 0.08 0.16 0.05 24 1 0.04 -0.05 0.31 -0.05 -0.03 0.16 -0.03 -0.09 0.04 25 1 0.25 0.16 -0.15 0.10 0.24 -0.20 -0.10 -0.26 0.14 26 1 -0.11 -0.05 -0.23 -0.24 -0.04 -0.31 -0.03 0.06 0.27 10 11 12 A A A Frequencies -- 340.3519 436.2227 474.9885 Red. masses -- 2.5277 2.0993 2.4876 Frc consts -- 0.1725 0.2354 0.3307 IR Inten -- 0.5657 1.4918 1.9562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.04 -0.03 -0.03 -0.00 -0.05 0.07 0.02 2 6 -0.01 -0.11 -0.01 -0.04 0.03 -0.12 -0.01 0.05 -0.04 3 6 0.04 -0.13 -0.03 -0.04 -0.02 0.23 0.08 -0.02 0.04 4 6 0.06 -0.14 -0.02 0.07 0.04 -0.01 -0.01 -0.05 -0.01 5 6 0.07 -0.01 -0.03 0.07 -0.04 0.03 -0.04 -0.08 0.03 6 6 -0.01 0.08 0.04 0.03 -0.02 0.03 -0.14 0.00 0.03 7 1 0.02 0.07 0.04 0.01 -0.05 0.03 -0.21 0.00 0.04 8 6 -0.03 0.06 0.06 0.03 0.02 -0.01 -0.14 0.01 -0.05 9 6 -0.11 -0.03 -0.01 0.01 -0.00 -0.04 0.08 -0.01 0.13 10 1 -0.10 -0.11 -0.13 0.01 -0.01 -0.08 0.04 -0.06 0.50 11 1 -0.21 -0.02 0.03 -0.03 -0.02 -0.03 0.43 -0.01 0.00 12 6 0.01 -0.03 0.04 -0.04 -0.01 0.00 0.04 0.01 -0.14 13 1 -0.02 -0.04 -0.02 -0.11 -0.01 -0.04 0.17 0.00 -0.09 14 1 0.06 -0.05 0.10 -0.07 -0.01 -0.01 0.18 0.00 -0.04 15 1 0.01 -0.09 0.00 -0.04 -0.05 0.09 0.04 0.04 -0.38 16 1 0.17 0.08 -0.11 0.03 -0.03 -0.07 0.01 -0.02 -0.05 17 1 0.08 -0.08 -0.03 0.09 -0.13 0.03 -0.03 -0.16 0.03 18 1 0.06 -0.19 0.00 0.21 0.47 -0.17 0.04 0.08 -0.06 19 1 0.12 -0.14 0.03 0.07 -0.24 -0.39 -0.10 -0.09 -0.14 20 6 0.03 0.19 0.02 -0.05 0.03 -0.01 0.12 0.01 0.01 21 1 -0.12 0.35 0.06 -0.28 0.07 -0.10 0.07 0.02 -0.01 22 1 -0.15 0.28 0.05 0.14 0.06 -0.09 0.14 0.03 -0.01 23 1 0.35 0.32 0.01 0.01 0.07 -0.12 0.14 0.02 -0.00 24 1 -0.10 -0.16 -0.01 -0.02 0.07 -0.36 -0.10 0.01 -0.12 25 1 -0.03 0.23 -0.07 -0.14 -0.08 0.04 -0.05 0.10 0.02 26 1 -0.16 0.03 -0.16 0.06 -0.02 0.07 0.01 0.02 -0.02 13 14 15 A A A Frequencies -- 496.0882 530.5716 551.4825 Red. masses -- 2.6230 2.9949 2.7940 Frc consts -- 0.3803 0.4967 0.5007 IR Inten -- 0.7457 1.7784 2.9554 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 -0.06 -0.18 -0.06 0.07 -0.00 -0.00 2 6 0.07 -0.06 -0.05 -0.04 0.05 0.05 0.09 -0.04 -0.03 3 6 0.03 -0.06 0.14 -0.01 0.06 -0.05 0.02 -0.02 0.06 4 6 -0.04 -0.04 -0.02 0.12 0.09 0.02 -0.15 -0.06 -0.02 5 6 -0.08 0.16 -0.07 0.12 -0.01 0.01 -0.13 -0.03 0.00 6 6 -0.02 0.05 -0.15 -0.04 -0.08 -0.15 0.02 0.01 0.03 7 1 0.07 0.11 -0.17 0.04 -0.17 -0.16 0.04 0.01 0.03 8 6 -0.07 -0.09 0.05 -0.11 0.18 0.06 0.05 0.30 0.02 9 6 -0.09 0.01 0.07 -0.08 -0.04 0.08 0.03 -0.03 -0.05 10 1 -0.09 0.04 0.03 -0.09 -0.04 0.12 0.03 -0.00 -0.09 11 1 -0.13 0.08 0.09 -0.04 -0.27 0.05 -0.01 -0.40 -0.07 12 6 0.06 0.01 0.04 0.03 -0.01 0.00 -0.01 0.01 0.01 13 1 0.22 0.02 0.18 0.04 -0.09 -0.17 -0.23 -0.11 -0.39 14 1 0.11 0.04 0.03 0.27 -0.12 0.28 0.10 -0.19 0.29 15 1 0.05 0.11 -0.15 0.04 -0.15 -0.23 0.01 -0.25 0.10 16 1 0.01 0.11 0.24 0.05 -0.07 0.10 -0.11 -0.05 0.10 17 1 -0.16 0.47 -0.07 0.19 0.15 0.00 -0.27 0.01 0.01 18 1 -0.11 0.06 -0.05 0.17 0.04 0.03 -0.24 -0.03 -0.02 19 1 0.07 -0.14 -0.04 0.09 0.11 0.02 -0.14 -0.04 0.01 20 6 0.05 -0.02 -0.00 -0.01 0.02 -0.00 0.04 -0.03 0.00 21 1 -0.09 -0.01 -0.07 0.03 0.03 0.02 0.02 -0.06 -0.04 22 1 0.20 -0.02 -0.06 -0.05 0.02 0.02 0.15 -0.06 -0.03 23 1 0.06 -0.01 -0.08 -0.01 0.02 0.01 -0.02 -0.05 -0.03 24 1 0.06 -0.05 -0.15 0.05 0.08 0.18 0.09 -0.03 -0.09 25 1 0.02 -0.30 0.06 0.03 -0.42 -0.04 0.06 0.00 -0.00 26 1 0.11 0.13 0.22 0.03 -0.10 0.11 0.08 -0.01 -0.01 16 17 18 A A A Frequencies -- 646.7110 736.9968 767.4977 Red. masses -- 3.3032 1.1203 3.2164 Frc consts -- 0.8140 0.3585 1.1163 IR Inten -- 0.9342 0.1089 0.5680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.03 -0.00 0.05 0.02 -0.08 -0.15 0.01 2 6 -0.17 0.10 0.03 -0.03 0.02 0.00 0.03 -0.19 -0.01 3 6 0.08 0.00 0.03 0.00 -0.01 -0.00 -0.01 -0.06 -0.03 4 6 -0.03 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.23 0.06 5 6 -0.06 -0.03 -0.02 0.01 0.02 -0.02 -0.07 0.16 -0.02 6 6 -0.01 -0.04 -0.07 0.00 -0.02 -0.01 0.04 0.00 0.10 7 1 0.07 -0.08 -0.08 -0.01 0.03 -0.01 0.04 0.03 0.10 8 6 0.12 -0.02 -0.00 0.00 -0.06 -0.01 -0.01 -0.01 0.01 9 6 0.06 0.01 -0.08 0.00 0.00 -0.00 -0.01 -0.00 0.02 10 1 0.08 -0.02 -0.26 -0.01 0.73 0.07 -0.02 0.09 0.09 11 1 -0.09 0.08 -0.02 0.01 -0.64 -0.07 0.03 -0.07 -0.00 12 6 0.04 -0.02 0.10 0.00 -0.00 0.01 -0.02 0.01 -0.07 13 1 -0.02 0.00 0.10 -0.04 -0.03 -0.08 -0.04 0.01 -0.08 14 1 -0.07 0.01 0.00 0.04 -0.05 0.08 -0.04 0.01 -0.08 15 1 0.04 0.00 0.26 0.01 -0.10 -0.00 -0.02 -0.01 -0.05 16 1 -0.06 -0.12 0.21 0.01 0.02 -0.01 -0.31 0.14 -0.33 17 1 -0.17 0.17 -0.01 0.02 0.03 -0.02 0.09 -0.14 -0.02 18 1 -0.16 -0.05 0.01 0.02 -0.01 0.00 0.02 0.26 0.04 19 1 -0.08 0.10 0.08 0.04 -0.01 0.01 0.07 0.14 0.01 20 6 0.24 0.03 0.01 -0.00 0.00 -0.00 0.15 -0.01 -0.01 21 1 0.17 0.05 -0.01 -0.01 0.01 0.00 0.20 0.02 0.04 22 1 0.26 0.04 -0.00 -0.03 0.01 0.00 0.02 0.02 0.03 23 1 0.29 0.05 -0.02 0.02 0.01 0.01 0.25 0.03 0.06 24 1 -0.27 0.03 0.12 -0.07 -0.00 -0.02 0.08 -0.13 -0.26 25 1 -0.26 -0.20 0.02 -0.01 0.05 0.02 -0.06 0.16 -0.05 26 1 -0.15 0.05 0.14 -0.01 0.05 0.01 -0.29 -0.21 -0.19 19 20 21 A A A Frequencies -- 805.6718 824.4616 894.8436 Red. masses -- 1.7315 1.2506 2.4538 Frc consts -- 0.6622 0.5008 1.1576 IR Inten -- 3.1048 4.5747 0.1253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.01 0.03 -0.08 -0.01 -0.10 0.04 2 6 -0.01 0.03 -0.07 0.02 -0.03 -0.06 0.05 0.00 -0.06 3 6 -0.00 0.01 0.07 -0.00 -0.02 -0.00 0.01 0.02 0.03 4 6 0.04 0.01 -0.09 -0.02 0.02 0.02 0.06 0.00 -0.05 5 6 0.04 0.02 -0.06 -0.03 0.02 0.06 0.01 0.06 -0.03 6 6 0.08 -0.03 0.12 -0.02 0.03 0.00 -0.18 0.00 0.05 7 1 0.14 0.01 0.11 -0.03 -0.13 0.01 -0.41 0.10 0.08 8 6 -0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.04 0.01 -0.10 9 6 -0.03 -0.01 0.04 0.01 -0.00 -0.01 0.04 0.02 -0.12 10 1 -0.04 0.01 0.10 0.01 0.06 -0.00 0.02 -0.04 0.12 11 1 -0.00 -0.01 0.04 0.01 -0.02 -0.01 0.32 -0.03 -0.23 12 6 -0.03 0.01 -0.11 0.01 -0.00 0.01 0.06 -0.02 0.19 13 1 -0.06 0.02 -0.11 0.00 -0.00 0.02 0.09 -0.02 0.21 14 1 -0.07 0.01 -0.13 0.00 0.00 0.01 0.09 -0.02 0.21 15 1 -0.04 0.02 -0.08 0.01 -0.01 0.02 0.06 -0.02 0.19 16 1 0.12 -0.03 0.20 -0.08 0.12 -0.28 0.13 0.14 -0.04 17 1 -0.27 0.14 -0.04 0.15 -0.27 0.06 -0.06 0.05 -0.03 18 1 -0.30 -0.30 0.04 0.14 -0.00 0.01 -0.05 -0.15 0.02 19 1 0.21 0.20 0.31 -0.10 0.03 -0.05 0.18 0.07 0.14 20 6 -0.01 0.00 0.03 0.01 -0.01 0.02 -0.03 0.00 0.02 21 1 -0.20 0.01 -0.07 -0.12 -0.00 -0.05 -0.09 -0.02 -0.04 22 1 0.18 0.02 -0.06 0.13 0.01 -0.04 0.09 -0.01 -0.02 23 1 -0.01 0.01 -0.10 0.03 0.01 -0.08 -0.07 -0.01 -0.05 24 1 0.03 -0.00 0.41 0.01 -0.15 0.68 0.15 0.03 0.14 25 1 -0.19 0.08 0.03 -0.19 -0.26 0.05 0.04 0.18 -0.04 26 1 0.09 -0.11 -0.05 0.15 0.18 0.22 0.02 -0.29 -0.24 22 23 24 A A A Frequencies -- 923.1870 931.7933 940.6644 Red. masses -- 1.3925 2.1092 1.5587 Frc consts -- 0.6992 1.0789 0.8126 IR Inten -- 34.9809 4.4108 2.8887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.05 0.12 0.07 -0.06 -0.03 0.07 2 6 0.01 0.01 0.02 -0.01 -0.05 -0.06 0.06 -0.04 -0.09 3 6 -0.00 0.02 0.00 0.02 -0.07 0.00 -0.02 0.04 -0.01 4 6 -0.02 -0.04 -0.01 0.06 0.16 0.02 -0.07 -0.02 0.06 5 6 0.01 0.03 0.01 -0.03 -0.11 -0.02 0.07 -0.07 -0.01 6 6 -0.01 0.02 0.02 0.01 -0.06 -0.07 0.03 0.05 -0.05 7 1 0.00 -0.03 0.02 -0.04 0.09 -0.06 0.02 0.33 -0.05 8 6 0.00 0.04 0.01 -0.03 0.04 -0.02 -0.00 -0.01 0.00 9 6 0.00 -0.16 -0.02 -0.00 -0.07 -0.03 -0.00 -0.00 0.01 10 1 -0.01 0.67 0.08 -0.01 0.16 0.04 0.00 0.08 -0.04 11 1 -0.01 0.67 0.07 0.04 0.37 -0.00 -0.06 -0.06 0.03 12 6 0.00 0.01 -0.01 -0.00 0.01 0.05 -0.01 -0.01 -0.00 13 1 -0.03 -0.00 -0.05 0.06 -0.02 0.02 0.04 0.00 0.05 14 1 -0.01 -0.02 0.02 0.10 -0.02 0.15 0.02 0.02 -0.02 15 1 0.00 -0.02 0.02 0.00 -0.01 -0.06 -0.01 0.01 -0.07 16 1 0.09 0.09 -0.05 -0.27 -0.32 0.22 0.06 -0.15 0.21 17 1 0.02 -0.04 0.01 -0.11 0.14 -0.02 0.17 0.25 -0.02 18 1 0.00 -0.03 -0.02 -0.07 0.07 0.06 0.09 0.19 -0.03 19 1 -0.01 -0.05 -0.02 0.03 0.24 0.09 -0.25 -0.09 -0.19 20 6 0.01 0.02 0.00 -0.03 -0.06 -0.00 0.02 0.04 0.01 21 1 0.07 -0.03 -0.00 -0.24 0.11 0.02 0.14 -0.08 -0.03 22 1 0.05 -0.03 0.01 -0.17 0.12 -0.03 0.15 -0.08 0.01 23 1 -0.09 -0.02 0.00 0.31 0.08 -0.00 -0.20 -0.05 -0.02 24 1 0.06 0.05 -0.06 -0.16 -0.17 0.16 0.15 -0.05 0.41 25 1 -0.00 -0.06 -0.02 0.04 0.20 0.06 -0.12 0.32 0.02 26 1 -0.02 -0.02 0.00 0.03 0.06 -0.03 -0.23 -0.11 -0.16 25 26 27 A A A Frequencies -- 980.1044 1009.6444 1033.8530 Red. masses -- 1.9074 1.4975 1.9159 Frc consts -- 1.0795 0.8994 1.2065 IR Inten -- 1.8404 0.1413 2.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.06 0.03 0.00 -0.02 -0.08 0.04 -0.01 2 6 -0.09 0.11 -0.05 -0.05 0.02 0.01 0.09 -0.03 0.01 3 6 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.04 0.02 0.00 4 6 0.03 -0.08 0.08 -0.05 -0.02 0.04 0.14 -0.01 0.05 5 6 -0.09 0.09 -0.06 0.02 0.01 -0.03 -0.12 -0.03 -0.05 6 6 -0.04 -0.05 0.01 0.09 -0.01 0.03 -0.06 -0.03 -0.02 7 1 -0.01 0.13 -0.00 0.25 0.01 0.01 0.04 0.03 -0.04 8 6 0.04 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.00 0.03 9 6 0.03 -0.01 0.03 -0.11 0.00 -0.06 -0.03 -0.00 0.03 10 1 0.05 -0.05 -0.16 -0.18 -0.08 0.56 -0.04 -0.04 0.09 11 1 -0.16 0.08 0.11 0.47 0.04 -0.27 0.01 0.02 0.02 12 6 0.00 0.02 -0.05 0.05 -0.00 0.03 0.09 0.02 -0.05 13 1 -0.08 0.00 -0.14 -0.11 0.02 -0.03 -0.24 0.04 -0.18 14 1 -0.04 -0.02 -0.02 -0.11 -0.02 -0.05 -0.22 -0.04 -0.16 15 1 0.00 -0.03 0.04 0.05 -0.03 0.29 0.08 -0.06 0.42 16 1 -0.17 0.06 -0.12 0.01 -0.03 0.06 -0.27 -0.15 0.03 17 1 0.11 0.11 -0.08 0.05 0.10 -0.03 -0.13 0.04 -0.05 18 1 0.29 0.10 0.00 0.00 0.15 -0.02 0.26 -0.05 0.05 19 1 0.07 -0.28 -0.14 -0.07 -0.13 -0.11 0.29 -0.11 0.05 20 6 0.00 -0.04 -0.02 0.02 -0.01 -0.02 -0.05 0.06 -0.00 21 1 -0.06 0.07 0.04 0.10 0.02 0.04 0.13 -0.09 -0.02 22 1 -0.17 0.07 0.00 -0.10 0.00 0.02 0.06 -0.10 0.03 23 1 0.21 0.05 0.03 0.07 0.01 0.04 -0.36 -0.07 -0.00 24 1 -0.13 0.04 0.37 -0.08 -0.01 0.10 0.11 -0.02 -0.00 25 1 0.19 0.17 -0.03 -0.01 -0.04 0.00 -0.17 0.00 0.03 26 1 0.25 -0.32 -0.23 0.11 0.00 0.03 -0.13 0.13 0.08 28 29 30 A A A Frequencies -- 1042.6147 1062.6886 1071.7931 Red. masses -- 1.6216 1.3943 1.8463 Frc consts -- 1.0386 0.9277 1.2496 IR Inten -- 3.1060 0.9321 5.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.05 0.02 -0.01 0.05 0.04 0.07 0.04 2 6 0.06 0.01 0.01 -0.03 -0.00 0.01 -0.02 -0.06 -0.04 3 6 0.05 -0.00 0.01 -0.01 0.00 -0.07 -0.04 -0.03 0.03 4 6 -0.02 0.03 0.02 -0.03 0.01 -0.03 -0.07 0.05 -0.03 5 6 0.03 -0.05 -0.00 0.02 0.00 0.04 0.12 0.04 -0.00 6 6 -0.09 0.09 0.02 -0.01 0.00 -0.05 -0.10 -0.10 -0.02 7 1 -0.07 0.15 0.01 -0.00 0.07 -0.05 -0.20 -0.26 0.00 8 6 0.02 0.00 0.02 0.01 -0.00 0.01 0.01 -0.04 0.01 9 6 0.00 -0.00 0.04 -0.03 -0.00 0.02 0.01 0.00 0.05 10 1 0.00 0.10 -0.02 -0.04 -0.02 0.08 0.02 -0.10 -0.08 11 1 -0.08 -0.10 0.06 0.00 0.01 0.01 -0.12 0.09 0.10 12 6 0.07 -0.02 -0.05 0.05 0.01 -0.02 0.06 0.07 -0.03 13 1 -0.14 0.06 0.01 -0.14 0.03 -0.11 -0.22 0.00 -0.34 14 1 -0.22 0.03 -0.27 -0.13 -0.03 -0.09 -0.10 -0.12 0.09 15 1 0.06 0.02 0.32 0.05 -0.04 0.26 0.07 -0.15 0.31 16 1 0.25 0.03 0.12 -0.04 0.01 -0.06 0.26 0.11 0.02 17 1 -0.07 0.08 0.00 0.20 0.00 0.02 0.10 0.09 -0.00 18 1 -0.16 0.16 -0.01 0.16 -0.18 0.01 -0.26 0.10 -0.03 19 1 -0.23 0.13 -0.05 -0.19 0.14 -0.01 -0.02 0.06 0.02 20 6 -0.04 -0.09 -0.03 0.01 -0.02 0.12 0.03 0.05 -0.04 21 1 -0.18 0.15 0.08 -0.48 -0.04 -0.16 0.30 -0.05 0.04 22 1 -0.36 0.13 -0.01 0.49 0.08 -0.12 -0.04 -0.10 0.06 23 1 0.38 0.07 0.06 0.04 0.03 -0.23 -0.15 -0.04 0.08 24 1 0.19 0.09 0.01 -0.06 0.01 -0.22 -0.24 -0.20 0.09 25 1 -0.04 -0.11 -0.03 0.13 0.08 -0.01 0.12 0.01 0.02 26 1 0.02 -0.02 0.02 -0.03 -0.07 -0.07 0.10 0.00 -0.01 31 32 33 A A A Frequencies -- 1088.9117 1111.2433 1127.1370 Red. masses -- 1.5640 1.9865 2.6035 Frc consts -- 1.0926 1.4453 1.9488 IR Inten -- 1.1778 1.2778 3.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.02 0.01 0.03 -0.10 0.12 -0.09 -0.07 2 6 -0.04 -0.02 -0.01 -0.00 -0.05 0.08 -0.13 -0.03 -0.01 3 6 -0.03 -0.02 0.01 -0.00 -0.00 -0.11 -0.09 -0.03 0.03 4 6 -0.01 0.02 -0.01 -0.01 0.03 0.10 0.07 0.04 -0.01 5 6 0.02 0.01 0.00 0.03 -0.02 -0.12 -0.04 -0.12 0.05 6 6 -0.03 -0.03 -0.01 -0.07 -0.03 0.13 -0.01 0.22 0.00 7 1 -0.06 -0.05 -0.01 -0.03 0.12 0.11 -0.07 0.49 0.01 8 6 -0.00 0.13 0.02 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 9 6 0.00 -0.02 0.01 0.04 0.00 -0.02 -0.00 0.01 0.01 10 1 0.00 0.14 -0.01 0.06 -0.00 -0.12 -0.00 0.06 0.00 11 1 -0.03 -0.16 0.01 -0.02 0.02 0.00 -0.03 -0.03 0.02 12 6 0.02 -0.14 -0.02 -0.03 0.01 0.01 0.02 0.04 0.00 13 1 0.10 0.10 0.54 0.06 -0.02 0.01 -0.06 -0.01 -0.14 14 1 -0.17 0.22 -0.53 0.07 -0.00 0.08 -0.01 -0.06 0.09 15 1 -0.01 0.28 0.09 -0.03 -0.00 -0.14 0.02 -0.07 0.08 16 1 -0.04 -0.02 -0.00 0.14 -0.07 0.22 -0.09 -0.17 0.10 17 1 0.02 0.01 0.00 -0.07 0.32 -0.11 -0.21 -0.12 0.06 18 1 -0.03 -0.01 0.00 0.02 0.31 0.00 0.03 -0.10 0.04 19 1 0.07 -0.01 0.03 -0.02 -0.13 -0.13 0.06 0.12 0.08 20 6 0.02 0.04 -0.00 -0.00 0.02 0.06 0.05 0.07 -0.02 21 1 0.14 -0.05 -0.01 -0.16 -0.07 -0.09 0.29 -0.07 0.00 22 1 0.07 -0.07 0.02 0.28 0.01 -0.05 0.10 -0.11 0.05 23 1 -0.14 -0.03 0.01 -0.10 -0.00 -0.13 -0.17 -0.03 0.04 24 1 -0.19 -0.11 0.01 -0.14 -0.10 -0.13 -0.20 -0.07 0.01 25 1 0.10 -0.01 0.00 -0.27 -0.15 0.04 0.26 -0.19 -0.10 26 1 0.15 -0.05 -0.04 0.45 -0.03 0.07 0.27 -0.15 -0.08 34 35 36 A A A Frequencies -- 1180.0614 1186.9897 1246.8882 Red. masses -- 1.8352 1.3289 1.3775 Frc consts -- 1.5057 1.1032 1.2618 IR Inten -- 5.1069 2.3831 0.8100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.01 -0.01 -0.03 0.04 0.02 0.02 0.01 2 6 0.01 0.02 0.02 -0.01 0.01 -0.05 -0.01 -0.02 -0.03 3 6 0.21 -0.08 0.05 0.09 -0.02 -0.05 -0.06 0.01 0.05 4 6 -0.02 0.02 -0.03 0.03 0.01 0.07 0.03 0.01 0.00 5 6 -0.01 0.03 0.02 -0.02 -0.01 -0.02 -0.04 -0.03 -0.07 6 6 0.01 0.00 0.01 0.01 0.04 -0.00 -0.07 -0.03 0.07 7 1 0.14 0.18 -0.02 0.10 -0.29 -0.01 0.29 -0.09 0.01 8 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.03 0.00 0.04 9 6 -0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.03 10 1 -0.01 -0.00 0.03 -0.01 0.01 0.03 0.01 -0.01 -0.01 11 1 0.06 0.01 -0.04 0.03 -0.02 -0.03 0.10 0.01 -0.07 12 6 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 13 1 0.02 -0.01 -0.02 0.01 0.00 0.01 0.03 -0.01 0.02 14 1 0.02 0.00 0.02 0.02 0.00 0.00 0.04 0.01 0.01 15 1 -0.02 -0.01 -0.07 -0.01 0.03 -0.03 -0.03 0.03 -0.09 16 1 -0.09 0.02 -0.07 0.24 0.13 0.00 0.28 0.11 0.04 17 1 0.26 0.09 -0.00 -0.38 -0.15 0.01 0.12 0.24 -0.09 18 1 0.07 -0.11 -0.00 -0.25 0.33 -0.01 0.44 -0.26 0.06 19 1 -0.43 0.33 -0.01 -0.01 -0.05 -0.05 -0.35 0.27 -0.01 20 6 -0.10 0.04 -0.02 -0.04 0.02 0.03 0.02 0.00 -0.01 21 1 0.02 -0.02 -0.01 -0.12 -0.05 -0.06 0.07 0.02 0.03 22 1 -0.15 -0.07 0.05 0.09 0.01 -0.02 0.00 -0.02 0.01 23 1 -0.35 -0.07 0.04 -0.16 -0.02 -0.08 0.05 0.01 0.05 24 1 -0.38 -0.20 -0.09 -0.19 -0.11 0.11 0.04 0.00 -0.00 25 1 -0.10 0.00 -0.00 0.46 -0.14 -0.10 0.30 -0.15 -0.05 26 1 0.24 -0.20 -0.08 -0.31 0.05 -0.01 -0.24 0.16 0.06 37 38 39 A A A Frequencies -- 1285.2225 1311.1021 1329.5573 Red. masses -- 1.3156 2.7373 1.2968 Frc consts -- 1.2804 2.7723 1.3507 IR Inten -- 1.4355 3.0597 4.3262 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.01 -0.03 0.02 0.03 -0.06 0.03 0.04 2 6 -0.04 -0.02 0.02 0.04 -0.02 0.01 0.04 -0.02 0.01 3 6 -0.02 0.01 0.00 -0.04 0.02 -0.01 -0.03 0.02 -0.00 4 6 0.07 -0.00 0.04 0.02 0.01 -0.02 0.01 0.01 -0.01 5 6 -0.07 -0.01 -0.01 -0.01 -0.02 0.07 -0.02 -0.02 0.04 6 6 0.05 -0.04 -0.08 -0.13 0.01 -0.09 -0.03 0.03 -0.02 7 1 -0.10 0.01 -0.06 0.09 0.10 -0.13 0.76 -0.12 -0.15 8 6 -0.01 0.02 -0.01 0.24 -0.02 0.20 -0.09 -0.01 -0.04 9 6 -0.01 -0.00 0.01 -0.08 0.01 -0.08 0.04 0.00 -0.00 10 1 -0.01 -0.03 0.02 -0.10 -0.03 0.28 0.07 0.03 -0.22 11 1 -0.03 0.01 0.02 0.38 0.03 -0.24 0.01 -0.01 -0.00 12 6 0.01 -0.00 0.01 -0.08 0.01 -0.04 0.02 0.00 0.00 13 1 -0.01 -0.00 -0.01 0.06 -0.07 -0.13 -0.01 0.03 0.05 14 1 -0.02 0.01 -0.02 0.03 0.09 -0.08 -0.01 -0.04 0.04 15 1 0.01 0.00 -0.01 -0.07 0.02 -0.38 0.02 -0.02 0.11 16 1 0.50 0.34 -0.09 0.11 0.08 -0.06 0.14 0.10 -0.04 17 1 -0.31 -0.16 0.01 0.05 -0.08 0.06 0.03 -0.05 0.04 18 1 0.06 0.05 0.03 -0.25 0.09 -0.02 -0.07 0.02 -0.00 19 1 -0.28 0.19 -0.02 0.26 -0.10 0.05 0.13 -0.04 0.03 20 6 0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 21 1 0.04 -0.01 0.00 0.01 -0.00 0.01 0.02 0.00 0.01 22 1 0.01 -0.02 0.01 0.02 0.02 -0.01 0.02 0.01 -0.01 23 1 -0.02 -0.00 0.01 0.07 0.02 -0.01 0.06 0.01 0.00 24 1 0.02 0.02 -0.03 -0.02 -0.05 -0.01 0.01 -0.03 -0.01 25 1 -0.47 0.30 0.12 -0.08 0.09 0.03 0.03 0.04 0.01 26 1 0.09 -0.05 -0.02 0.28 -0.18 -0.09 0.38 -0.25 -0.11 40 41 42 A A A Frequencies -- 1342.7822 1357.1701 1385.4212 Red. masses -- 1.2838 1.3360 1.3947 Frc consts -- 1.3638 1.4499 1.5772 IR Inten -- 0.2848 1.5874 2.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.04 0.04 0.02 0.01 -0.09 0.07 -0.01 2 6 -0.01 0.01 -0.00 -0.08 -0.01 -0.00 0.02 -0.02 -0.01 3 6 0.02 0.02 -0.01 0.01 -0.10 -0.02 -0.03 -0.01 -0.00 4 6 0.02 0.01 -0.03 0.08 -0.03 -0.01 0.02 -0.02 0.01 5 6 -0.07 -0.03 0.06 -0.01 0.02 0.01 0.03 0.06 0.02 6 6 -0.01 -0.08 0.02 -0.03 0.00 0.01 0.03 -0.11 -0.01 7 1 0.18 0.51 -0.01 0.12 -0.12 -0.01 -0.04 0.68 -0.00 8 6 -0.03 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 9 6 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 1 0.02 -0.02 -0.07 0.01 -0.00 -0.03 -0.00 -0.03 0.01 11 1 0.00 0.02 0.00 0.03 0.00 -0.02 -0.02 0.02 0.01 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.02 0.01 0.02 0.01 -0.00 0.01 -0.01 0.01 0.01 14 1 0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.01 0.01 15 1 0.00 -0.03 0.05 -0.00 -0.01 0.01 -0.00 0.03 0.02 16 1 0.23 0.18 -0.06 -0.21 -0.07 -0.03 0.01 0.06 -0.03 17 1 0.39 0.11 0.02 0.23 0.12 -0.01 -0.29 -0.27 0.05 18 1 -0.29 0.14 -0.04 -0.42 0.22 -0.05 -0.02 0.06 -0.01 19 1 0.26 -0.10 0.06 -0.25 0.18 -0.03 -0.18 0.11 -0.00 20 6 -0.00 -0.00 0.01 0.00 0.04 0.01 -0.00 0.00 -0.00 21 1 -0.03 0.00 -0.01 0.04 -0.08 -0.06 0.03 -0.02 0.00 22 1 -0.02 0.03 -0.00 0.04 -0.07 0.04 0.04 -0.02 -0.00 23 1 -0.03 -0.01 -0.03 -0.11 -0.01 -0.02 0.04 0.01 0.01 24 1 -0.17 -0.08 0.01 0.57 0.36 0.05 0.18 0.07 0.03 25 1 -0.07 -0.01 0.00 -0.02 0.05 0.02 0.36 -0.28 -0.09 26 1 -0.36 0.22 0.09 0.02 0.04 0.02 0.16 -0.04 -0.03 43 44 45 A A A Frequencies -- 1404.8061 1416.5037 1441.6603 Red. masses -- 1.6808 1.6469 1.2518 Frc consts -- 1.9543 1.9470 1.5329 IR Inten -- 0.3031 0.4434 7.1018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.01 -0.05 0.03 0.01 0.01 -0.00 0.00 2 6 0.05 -0.03 -0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 3 6 -0.06 0.07 0.00 0.07 -0.11 -0.01 -0.01 0.01 0.00 4 6 0.10 -0.06 -0.01 -0.10 0.11 -0.00 -0.00 -0.00 0.00 5 6 -0.11 -0.03 -0.00 -0.06 -0.07 0.00 0.01 0.01 -0.00 6 6 0.10 0.03 0.01 0.06 0.00 -0.01 -0.02 -0.00 -0.01 7 1 -0.39 -0.19 0.10 -0.21 -0.01 0.03 0.05 0.01 -0.02 8 6 0.02 0.00 -0.03 0.02 0.00 -0.01 0.04 0.00 0.00 9 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 10 1 -0.04 -0.01 0.19 -0.03 -0.01 0.14 -0.03 -0.02 0.19 11 1 -0.17 -0.02 0.08 -0.10 -0.01 0.04 -0.13 -0.01 0.04 12 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.01 -0.11 13 1 0.06 0.01 0.05 0.04 0.01 0.03 0.27 0.14 0.42 14 1 0.05 -0.01 0.04 0.04 -0.01 0.03 0.27 -0.22 0.37 15 1 -0.01 -0.01 0.08 -0.01 -0.01 0.04 -0.04 -0.08 0.46 16 1 0.08 0.08 0.00 0.43 0.20 -0.01 -0.02 -0.02 0.01 17 1 0.45 0.23 -0.05 0.15 0.14 -0.01 -0.07 -0.06 0.01 18 1 -0.30 0.13 -0.03 0.23 -0.16 0.05 0.03 0.00 -0.00 19 1 -0.13 0.11 -0.01 0.37 -0.20 0.02 -0.01 0.01 0.01 20 6 -0.00 -0.02 -0.00 -0.02 0.03 0.00 0.06 0.00 0.00 21 1 0.05 0.03 0.05 0.03 -0.09 -0.06 -0.21 0.04 -0.09 22 1 0.05 0.05 -0.05 0.03 -0.09 0.04 -0.21 0.02 0.09 23 1 0.10 0.02 -0.00 -0.04 0.02 -0.01 -0.19 -0.10 -0.01 24 1 -0.17 -0.16 -0.02 0.40 0.26 0.04 -0.00 -0.00 -0.00 25 1 0.23 -0.12 -0.07 0.19 -0.04 -0.06 -0.06 0.02 0.02 26 1 0.27 -0.15 -0.04 0.20 -0.06 0.01 -0.01 -0.00 -0.02 46 47 48 A A A Frequencies -- 1443.5778 1478.6469 1505.9708 Red. masses -- 1.2689 1.2121 1.0779 Frc consts -- 1.5580 1.5615 1.4404 IR Inten -- 2.8771 0.1384 3.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.01 0.00 0.00 0.02 0.02 0.01 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 0.00 -0.00 0.01 0.01 -0.01 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.02 5 6 0.01 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 6 6 -0.02 -0.00 -0.00 -0.05 -0.00 0.01 0.01 0.01 -0.00 7 1 0.04 0.01 -0.01 0.27 0.02 -0.05 -0.03 -0.04 0.00 8 6 0.02 0.00 0.00 0.05 0.01 -0.09 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 10 1 -0.01 -0.01 0.06 -0.07 -0.06 0.56 0.00 0.00 -0.03 11 1 -0.04 -0.00 0.01 -0.56 -0.03 0.21 0.04 0.00 -0.01 12 6 -0.02 0.01 -0.05 -0.02 -0.01 0.06 -0.00 0.01 0.00 13 1 0.12 0.06 0.18 0.13 -0.17 -0.24 0.05 -0.01 0.00 14 1 0.11 -0.10 0.16 0.12 0.25 -0.17 -0.04 0.00 -0.02 15 1 -0.02 -0.04 0.20 -0.01 0.02 -0.02 0.00 -0.07 0.00 16 1 -0.04 -0.02 -0.00 -0.03 -0.01 -0.01 0.07 -0.05 0.25 17 1 -0.04 -0.03 0.00 -0.05 -0.02 0.01 0.15 -0.21 -0.02 18 1 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.25 0.40 -0.17 19 1 -0.02 -0.01 -0.03 0.01 0.01 0.03 0.13 0.22 0.43 20 6 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 21 1 0.48 -0.09 0.22 0.00 0.00 0.00 -0.15 0.12 0.00 22 1 0.49 -0.05 -0.20 0.00 -0.00 -0.00 0.15 -0.23 0.03 23 1 0.44 0.22 0.04 0.00 0.00 0.00 0.04 -0.01 0.34 24 1 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 0.01 25 1 -0.08 0.03 0.02 -0.05 -0.02 0.03 -0.09 -0.19 0.08 26 1 -0.07 0.03 0.00 -0.05 -0.01 -0.04 -0.08 -0.09 -0.20 49 50 51 A A A Frequencies -- 1509.4309 1510.3395 1512.4796 Red. masses -- 1.0706 1.0598 1.0595 Frc consts -- 1.4371 1.4244 1.4280 IR Inten -- 3.6760 2.0290 6.9572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.01 2 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.02 0.03 0.01 -0.02 -0.03 -0.01 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 7 1 0.03 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.01 0.05 0.00 0.01 -0.03 -0.00 0.01 0.01 11 1 -0.05 -0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.04 -0.01 13 1 0.05 0.02 0.06 -0.21 0.01 -0.09 -0.40 0.06 -0.09 14 1 -0.11 -0.04 -0.01 0.25 0.05 0.07 0.36 0.02 0.16 15 1 0.01 -0.12 -0.06 -0.03 0.34 0.08 -0.04 0.58 0.07 16 1 -0.05 0.02 -0.16 -0.01 0.03 -0.09 -0.03 0.02 -0.13 17 1 -0.10 0.13 0.01 -0.03 0.09 0.01 -0.04 0.12 0.01 18 1 -0.01 0.04 -0.01 -0.17 -0.22 0.10 0.14 0.24 -0.10 19 1 -0.00 0.01 0.02 -0.04 -0.16 -0.26 0.06 0.14 0.26 20 6 0.00 0.01 -0.03 0.00 -0.00 -0.03 -0.00 0.00 0.01 21 1 -0.21 0.22 0.04 -0.18 0.29 0.11 0.05 -0.12 -0.06 22 1 0.20 -0.25 0.02 0.20 -0.14 -0.03 -0.06 0.00 0.03 23 1 -0.00 -0.04 0.45 -0.08 -0.08 0.42 0.06 0.04 -0.12 24 1 -0.03 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 25 1 0.20 0.42 -0.16 -0.12 -0.24 0.09 0.05 0.17 -0.06 26 1 0.18 0.19 0.42 -0.11 -0.11 -0.24 0.07 0.07 0.16 52 53 54 A A A Frequencies -- 1522.8756 1526.8852 1528.3590 Red. masses -- 1.0597 1.0700 1.0782 Frc consts -- 1.4480 1.4697 1.4839 IR Inten -- 6.7886 4.8775 5.2251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.01 2 6 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 4 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 5 6 -0.00 -0.00 -0.00 0.02 -0.03 0.02 -0.02 0.04 -0.04 6 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.07 -0.00 0.01 -0.01 -0.01 -0.00 8 6 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.02 -0.00 0.03 -0.01 -0.00 0.01 10 1 -0.00 -0.00 0.01 0.01 0.02 -0.22 0.01 0.01 -0.12 11 1 -0.01 -0.00 0.00 0.20 0.01 -0.06 0.11 0.01 -0.03 12 6 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.03 -0.01 0.00 13 1 -0.02 0.01 0.01 0.40 -0.22 -0.24 0.13 -0.14 -0.21 14 1 -0.01 -0.01 0.01 0.24 0.31 -0.20 0.30 0.24 -0.10 15 1 0.00 0.01 -0.02 -0.02 -0.14 0.34 -0.03 0.11 0.25 16 1 0.02 -0.00 0.03 -0.07 0.06 -0.34 0.10 -0.09 0.48 17 1 0.02 -0.02 -0.00 -0.18 0.31 0.02 0.22 -0.44 -0.03 18 1 0.08 0.09 -0.04 0.07 0.10 -0.04 -0.06 -0.12 0.05 19 1 0.05 0.05 0.11 0.03 0.05 0.11 -0.04 -0.06 -0.13 20 6 0.01 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.14 0.42 0.41 0.01 0.01 0.01 -0.01 0.01 -0.00 22 1 0.13 0.54 -0.30 -0.00 0.03 -0.01 0.01 -0.01 0.00 23 1 -0.36 -0.18 -0.07 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 24 1 0.10 0.04 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 25 1 0.05 0.06 -0.02 0.00 -0.05 0.01 0.08 0.22 -0.08 26 1 0.06 0.02 0.06 -0.01 -0.02 -0.04 0.09 0.09 0.21 55 56 57 A A A Frequencies -- 1728.6640 1752.8619 3000.5846 Red. masses -- 4.8447 6.5146 1.0668 Frc consts -- 8.5298 11.7932 5.6592 IR Inten -- 15.1802 0.8179 30.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.03 0.04 0.01 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.31 -0.36 -0.06 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.28 0.42 0.07 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 -0.02 -0.04 -0.06 5 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 6 6 0.05 0.01 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 7 1 -0.21 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.05 8 6 -0.27 -0.04 0.35 -0.00 0.00 0.01 -0.00 -0.00 0.00 9 6 0.24 0.04 -0.30 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.19 -0.05 0.45 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 -0.49 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.03 -0.06 -0.17 0.01 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.01 0.11 -0.16 -0.01 0.00 -0.01 0.00 -0.00 -0.00 15 1 0.01 -0.03 0.20 0.00 -0.01 -0.00 -0.00 -0.00 0.00 16 1 -0.01 -0.01 0.01 -0.06 -0.02 -0.03 0.03 -0.06 -0.02 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.06 18 1 0.01 0.01 -0.00 0.03 -0.18 0.04 0.07 0.27 0.88 19 1 -0.00 0.00 0.01 0.12 -0.21 -0.11 0.15 0.22 -0.20 20 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.15 -0.07 -0.11 -0.03 -0.04 0.06 22 1 0.00 0.00 -0.00 -0.18 -0.09 0.09 -0.02 -0.03 -0.08 23 1 -0.00 -0.00 -0.00 0.19 0.08 0.01 -0.01 0.04 0.00 24 1 -0.01 0.00 0.00 0.41 -0.02 0.01 -0.01 0.01 0.00 25 1 -0.01 0.00 0.00 0.16 0.05 -0.05 0.00 0.00 0.01 26 1 -0.01 0.00 -0.00 0.23 0.00 0.07 0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3008.1622 3022.9903 3023.5309 Red. masses -- 1.0694 1.0444 1.0739 Frc consts -- 5.7018 5.6233 5.7842 IR Inten -- 20.1907 44.9076 11.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.06 -0.00 -0.01 -0.00 -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 0.00 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 -0.02 0.00 0.01 -0.01 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 6 6 0.00 0.00 0.02 -0.00 -0.00 -0.02 -0.01 -0.00 -0.06 7 1 -0.05 -0.00 -0.29 0.03 0.00 0.20 0.13 0.01 0.78 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 12 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.02 -0.05 0.02 14 1 0.04 -0.07 -0.06 -0.00 0.01 0.01 -0.01 0.01 0.01 15 1 -0.04 -0.00 0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 16 1 -0.02 0.03 0.01 -0.02 0.03 0.01 -0.05 0.09 0.04 17 1 0.00 -0.00 0.01 -0.01 -0.01 -0.16 -0.02 -0.02 -0.36 18 1 -0.00 -0.01 -0.02 0.01 0.05 0.16 0.01 0.01 0.02 19 1 -0.00 -0.00 0.00 -0.07 -0.10 0.07 -0.05 -0.08 0.07 20 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 0.01 0.01 0.00 21 1 0.00 0.00 -0.00 0.22 0.34 -0.46 -0.07 -0.10 0.14 22 1 0.00 0.00 0.01 0.19 0.24 0.54 -0.06 -0.08 -0.18 23 1 0.00 -0.00 -0.00 0.12 -0.33 -0.03 -0.04 0.11 0.01 24 1 0.01 -0.03 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 25 1 0.28 0.14 0.85 0.01 0.01 0.04 0.06 0.03 0.18 26 1 0.06 0.18 -0.15 0.02 0.06 -0.04 0.09 0.22 -0.16 61 62 63 A A A Frequencies -- 3031.3155 3039.3883 3045.6302 Red. masses -- 1.0805 1.0432 1.0704 Frc consts -- 5.8498 5.6782 5.8499 IR Inten -- 38.6199 9.1604 39.7519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 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 -0.04 0.05 0.01 0.01 -0.02 0.02 0.02 -0.03 5 6 -0.01 0.02 -0.03 -0.00 0.01 -0.01 -0.02 0.03 -0.03 6 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 7 1 0.06 0.00 0.33 0.02 0.00 0.11 0.02 -0.00 0.09 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 11 1 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.01 0.00 -0.01 0.05 -0.00 -0.00 -0.01 13 1 0.03 0.09 -0.04 0.16 0.55 -0.23 -0.03 -0.12 0.05 14 1 0.03 -0.05 -0.04 0.22 -0.43 -0.35 -0.07 0.14 0.12 15 1 -0.04 -0.00 0.00 -0.39 -0.03 0.01 0.12 0.01 -0.00 16 1 0.13 -0.23 -0.09 0.04 -0.06 -0.02 0.23 -0.41 -0.16 17 1 0.02 0.02 0.41 0.01 0.00 0.11 0.03 0.03 0.55 18 1 -0.02 -0.07 -0.19 0.01 0.03 0.08 0.02 0.05 0.15 19 1 0.34 0.50 -0.39 -0.12 -0.18 0.14 -0.24 -0.34 0.27 20 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.04 0.05 0.10 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 23 1 0.02 -0.06 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 25 1 0.01 0.01 0.05 -0.02 -0.01 -0.05 -0.00 -0.00 0.00 26 1 0.05 0.13 -0.09 -0.02 -0.04 0.03 0.09 0.24 -0.16 64 65 66 A A A Frequencies -- 3052.6994 3066.0376 3081.0922 Red. masses -- 1.0921 1.0996 1.1035 Frc consts -- 5.9964 6.0904 6.1722 IR Inten -- 57.6676 30.7645 54.4967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 5 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.05 -0.07 6 6 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 1 -0.04 -0.00 -0.28 0.00 -0.00 0.00 0.02 0.00 0.15 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 12 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 13 1 0.02 0.08 -0.04 -0.00 -0.00 0.00 0.03 0.10 -0.05 14 1 0.02 -0.04 -0.03 -0.00 0.00 0.00 -0.06 0.11 0.10 15 1 -0.07 -0.01 0.00 0.00 0.00 0.00 0.06 -0.00 0.00 16 1 -0.10 0.19 0.07 0.01 -0.03 -0.01 -0.35 0.64 0.23 17 1 -0.00 -0.00 -0.10 0.00 0.00 0.00 0.04 0.01 0.56 18 1 -0.00 -0.01 -0.03 0.00 0.01 0.02 0.01 0.04 0.12 19 1 0.04 0.05 -0.04 -0.02 -0.04 0.03 -0.03 -0.04 0.03 20 6 -0.00 -0.00 -0.00 0.00 0.01 -0.09 -0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.27 -0.41 0.51 -0.00 -0.00 0.01 22 1 0.00 0.00 0.01 0.23 0.28 0.59 0.01 0.01 0.01 23 1 0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.01 -0.00 24 1 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 25 1 -0.11 -0.07 -0.30 0.00 -0.00 -0.00 0.02 0.01 0.05 26 1 0.26 0.67 -0.46 0.00 0.00 -0.00 -0.01 -0.04 0.03 67 68 69 A A A Frequencies -- 3087.0517 3118.1301 3125.4972 Red. masses -- 1.0995 1.0993 1.1003 Frc consts -- 6.1733 6.2970 6.3331 IR Inten -- 15.1276 21.4464 28.1118 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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.01 0.02 -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 1 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 11 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 12 6 0.01 -0.09 -0.01 0.00 -0.00 -0.00 -0.09 -0.01 0.02 13 1 0.19 0.60 -0.27 0.00 0.00 -0.00 0.06 0.25 -0.10 14 1 -0.26 0.48 0.42 -0.00 0.00 0.00 0.09 -0.22 -0.18 15 1 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.91 0.06 0.00 16 1 0.06 -0.10 -0.04 -0.00 0.00 0.00 0.01 -0.01 -0.00 17 1 -0.01 -0.00 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.03 18 1 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.10 0.13 -0.20 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.08 0.08 0.22 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 -0.35 0.85 0.08 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 0.05 -0.08 -0.01 0.00 -0.01 -0.00 25 1 0.02 0.01 0.05 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 26 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 70 71 72 A A A Frequencies -- 3144.9970 3152.7914 3227.8644 Red. masses -- 1.0892 1.0601 1.1157 Frc consts -- 6.3475 6.2084 6.8487 IR Inten -- 41.7816 12.3176 23.8928 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 -0.08 -0.01 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 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.00 0.01 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.04 -0.01 0.05 -0.08 0.00 -0.06 10 1 -0.02 0.00 -0.00 0.70 0.00 0.09 0.70 0.00 0.07 11 1 0.01 -0.00 0.02 -0.25 0.06 -0.65 0.24 -0.06 0.66 12 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 16 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 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 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.04 0.09 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.49 0.85 0.11 -0.01 0.02 0.00 -0.00 0.00 0.00 25 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.02 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 591.331693 2544.288238 2686.582336 X 0.999974 0.002657 0.006706 Y -0.002634 0.999991 -0.003430 Z -0.006715 0.003412 0.999972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14647 0.03404 0.03224 Rotational constants (GHZ): 3.05199 0.70933 0.67176 Zero-point vibrational energy 620214.5 (Joules/Mol) 148.23483 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.98 105.82 240.98 260.44 263.25 (Kelvin) 284.36 368.74 416.89 469.18 489.69 627.63 683.40 713.76 763.37 793.46 930.47 1060.37 1104.26 1159.18 1186.22 1287.48 1328.26 1340.64 1353.41 1410.15 1452.65 1487.48 1500.09 1528.97 1542.07 1566.70 1598.83 1621.70 1697.85 1707.81 1793.99 1849.15 1886.38 1912.94 1931.96 1952.67 1993.31 2021.20 2038.03 2074.23 2076.99 2127.44 2166.76 2171.73 2173.04 2176.12 2191.08 2196.85 2198.97 2487.16 2521.98 4317.17 4328.07 4349.41 4350.19 4361.39 4373.00 4381.98 4392.15 4411.34 4433.00 4441.58 4486.29 4496.89 4524.95 4536.16 4644.18 Zero-point correction= 0.236227 (Hartree/Particle) Thermal correction to Energy= 0.246958 Thermal correction to Enthalpy= 0.247902 Thermal correction to Gibbs Free Energy= 0.200217 Sum of electronic and zero-point Energies= -390.440703 Sum of electronic and thermal Energies= -390.429972 Sum of electronic and thermal Enthalpies= -390.429028 Sum of electronic and thermal Free Energies= -390.476713 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 154.968 41.138 100.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.781 Vibrational 153.191 35.177 29.943 Vibration 1 0.596 1.977 4.762 Vibration 2 0.599 1.966 4.056 Vibration 3 0.624 1.882 2.463 Vibration 4 0.630 1.866 2.318 Vibration 5 0.630 1.863 2.298 Vibration 6 0.637 1.843 2.155 Vibration 7 0.666 1.752 1.687 Vibration 8 0.686 1.693 1.475 Vibration 9 0.710 1.623 1.279 Vibration 10 0.720 1.595 1.210 Vibration 11 0.797 1.391 0.839 Vibration 12 0.832 1.306 0.724 Vibration 13 0.852 1.259 0.668 Vibration 14 0.886 1.182 0.586 Vibration 15 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.806828D-92 -92.093219 -212.052474 Total V=0 0.366161D+17 16.563672 38.139264 Vib (Bot) 0.179587-105 -105.745725 -243.488531 Vib (Bot) 1 0.401957D+01 0.604179 1.391174 Vib (Bot) 2 0.280271D+01 0.447579 1.030588 Vib (Bot) 3 0.120420D+01 0.080699 0.185816 Vib (Bot) 4 0.110917D+01 0.044999 0.103615 Vib (Bot) 5 0.109660D+01 0.040049 0.092215 Vib (Bot) 6 0.100977D+01 0.004224 0.009726 Vib (Bot) 7 0.759236D+00 -0.119623 -0.275442 Vib (Bot) 8 0.660075D+00 -0.180407 -0.415402 Vib (Bot) 9 0.574340D+00 -0.240831 -0.554533 Vib (Bot) 10 0.545446D+00 -0.263248 -0.606152 Vib (Bot) 11 0.397479D+00 -0.400686 -0.922613 Vib (Bot) 12 0.353616D+00 -0.451468 -1.039544 Vib (Bot) 13 0.332446D+00 -0.478279 -1.101278 Vib (Bot) 14 0.301267D+00 -0.521049 -1.199759 Vib (Bot) 15 0.284159D+00 -0.546438 -1.258220 Vib (V=0) 0.815015D+03 2.911166 6.703207 Vib (V=0) 1 0.455055D+01 0.658063 1.515247 Vib (V=0) 2 0.334696D+01 0.524651 1.208054 Vib (V=0) 3 0.180388D+01 0.256207 0.589939 Vib (V=0) 4 0.171666D+01 0.234685 0.540381 Vib (V=0) 5 0.170521D+01 0.231778 0.533689 Vib (V=0) 6 0.162678D+01 0.211330 0.486605 Vib (V=0) 7 0.140909D+01 0.148938 0.342942 Vib (V=0) 8 0.132807D+01 0.123221 0.283726 Vib (V=0) 9 0.126149D+01 0.100884 0.232294 Vib (V=0) 10 0.123994D+01 0.093401 0.215063 Vib (V=0) 11 0.113874D+01 0.056425 0.129923 Vib (V=0) 12 0.111241D+01 0.046264 0.106528 Vib (V=0) 13 0.110043D+01 0.041564 0.095704 Vib (V=0) 14 0.108375D+01 0.034928 0.080425 Vib (V=0) 15 0.107511D+01 0.031451 0.072419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624254D+08 7.795362 17.949484 Rotational 0.719688D+06 5.857144 13.486573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011668 -0.000011611 0.000023528 2 6 0.000000493 0.000000999 -0.000018339 3 6 0.000012142 0.000006686 0.000008138 4 6 -0.000013495 -0.000000874 -0.000010060 5 6 -0.000014668 0.000006819 0.000002545 6 6 0.000027163 0.000004029 -0.000001919 7 1 -0.000002971 0.000001273 -0.000001572 8 6 -0.000005192 -0.000008788 0.000004080 9 6 -0.000001551 -0.000000749 0.000000762 10 1 0.000000092 0.000000967 -0.000002533 11 1 0.000000262 0.000002241 -0.000000526 12 6 -0.000000824 0.000003278 -0.000005003 13 1 0.000001890 -0.000001887 0.000002413 14 1 -0.000002168 -0.000001529 0.000000936 15 1 -0.000000072 0.000001238 -0.000000352 16 1 0.000002956 0.000000460 -0.000001093 17 1 0.000000777 -0.000003216 -0.000001307 18 1 0.000002908 0.000001207 0.000003448 19 1 0.000003656 -0.000004157 0.000003242 20 6 -0.000003519 -0.000000548 -0.000004285 21 1 0.000002734 -0.000001341 0.000002763 22 1 0.000002294 0.000002429 0.000000721 23 1 -0.000000536 0.000000345 0.000000172 24 1 -0.000001545 -0.000001987 0.000002491 25 1 0.000000591 0.000000251 -0.000005428 26 1 0.000000252 0.000004467 -0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027163 RMS 0.000006361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010489 RMS 0.000002476 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 --- 0.00138 0.00234 0.00260 0.00337 0.00466 Eigenvalues --- 0.00887 0.01364 0.01636 0.01807 0.02943 Eigenvalues --- 0.03088 0.03200 0.03737 0.04050 0.04152 Eigenvalues --- 0.04430 0.04553 0.04801 0.05024 0.05921 Eigenvalues --- 0.05951 0.05988 0.06136 0.06171 0.06654 Eigenvalues --- 0.07858 0.07879 0.08413 0.09337 0.10488 Eigenvalues --- 0.10983 0.12308 0.12539 0.12688 0.12708 Eigenvalues --- 0.13037 0.14167 0.14835 0.14906 0.14970 Eigenvalues --- 0.17672 0.18674 0.18762 0.19462 0.20985 Eigenvalues --- 0.22374 0.24747 0.25254 0.25877 0.29218 Eigenvalues --- 0.29608 0.31617 0.31757 0.31885 0.31982 Eigenvalues --- 0.32189 0.32753 0.32824 0.33151 0.33190 Eigenvalues --- 0.33258 0.33467 0.33747 0.33855 0.34176 Eigenvalues --- 0.34621 0.34723 0.35167 0.36081 0.36233 Eigenvalues --- 0.58362 0.63055 Angle between quadratic step and forces= 71.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85159 -0.00001 0.00000 -0.00005 -0.00005 2.85153 R2 2.92104 0.00001 0.00000 0.00007 0.00007 2.92111 R3 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 R4 2.07612 0.00000 0.00000 0.00001 0.00001 2.07613 R5 2.53163 0.00001 0.00000 0.00002 0.00002 2.53165 R6 2.06075 0.00000 0.00000 0.00001 0.00001 2.06076 R7 2.86325 -0.00001 0.00000 -0.00003 -0.00003 2.86321 R8 2.84768 -0.00000 0.00000 -0.00001 -0.00001 2.84768 R9 2.90092 -0.00000 0.00000 -0.00001 -0.00001 2.90092 R10 2.08283 0.00000 0.00000 0.00001 0.00001 2.08284 R11 2.07845 0.00001 0.00000 0.00002 0.00002 2.07848 R12 2.91440 -0.00001 0.00000 -0.00006 -0.00006 2.91435 R13 2.07319 0.00000 0.00000 0.00001 0.00001 2.07320 R14 2.07555 0.00000 0.00000 0.00001 0.00001 2.07556 R15 2.07716 0.00000 0.00000 -0.00000 -0.00000 2.07716 R16 2.87301 0.00000 0.00000 -0.00000 -0.00000 2.87301 R17 2.52792 0.00000 0.00000 0.00001 0.00001 2.52792 R18 2.85668 -0.00000 0.00000 -0.00000 -0.00000 2.85668 R19 2.05526 0.00000 0.00000 0.00001 0.00001 2.05526 R20 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R21 2.07445 0.00000 0.00000 0.00001 0.00001 2.07446 R22 2.07421 0.00000 0.00000 0.00001 0.00001 2.07422 R23 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 R24 2.07724 0.00000 0.00000 0.00001 0.00001 2.07725 R25 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R26 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A1 1.96276 -0.00000 0.00000 -0.00001 -0.00001 1.96275 A2 1.90977 0.00000 0.00000 0.00009 0.00009 1.90986 A3 1.91668 0.00000 0.00000 0.00001 0.00001 1.91669 A4 1.92476 -0.00000 0.00000 -0.00003 -0.00003 1.92473 A5 1.90668 -0.00000 0.00000 -0.00006 -0.00006 1.90662 A6 1.83915 0.00000 0.00000 0.00000 0.00000 1.83915 A7 2.17587 0.00000 0.00000 0.00001 0.00001 2.17588 A8 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 A9 2.07685 -0.00000 0.00000 -0.00002 -0.00002 2.07683 A10 2.11854 -0.00000 0.00000 -0.00001 -0.00001 2.11853 A11 2.13521 0.00000 0.00000 -0.00000 -0.00000 2.13520 A12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02943 A13 1.97284 0.00000 0.00000 0.00003 0.00003 1.97287 A14 1.90444 -0.00000 0.00000 0.00001 0.00001 1.90445 A15 1.90979 -0.00000 0.00000 -0.00003 -0.00003 1.90976 A16 1.91980 0.00000 0.00000 0.00003 0.00003 1.91983 A17 1.91585 0.00000 0.00000 -0.00002 -0.00002 1.91582 A18 1.83611 -0.00000 0.00000 -0.00003 -0.00003 1.83607 A19 1.93560 0.00000 0.00000 0.00003 0.00003 1.93564 A20 1.92203 -0.00000 0.00000 -0.00002 -0.00002 1.92202 A21 1.90354 -0.00000 0.00000 -0.00000 -0.00000 1.90354 A22 1.92489 -0.00000 0.00000 0.00001 0.00001 1.92490 A23 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A24 1.86571 -0.00000 0.00000 -0.00002 -0.00002 1.86569 A25 1.90386 -0.00000 0.00000 -0.00003 -0.00003 1.90384 A26 1.86516 0.00000 0.00000 -0.00002 -0.00002 1.86514 A27 1.96596 -0.00000 0.00000 -0.00004 -0.00004 1.96592 A28 1.86988 0.00000 0.00000 0.00005 0.00005 1.86993 A29 1.98064 0.00000 0.00000 0.00004 0.00004 1.98068 A30 1.87199 -0.00000 0.00000 -0.00000 -0.00000 1.87199 A31 2.10729 -0.00000 0.00000 -0.00002 -0.00002 2.10726 A32 2.06347 0.00001 0.00000 0.00004 0.00004 2.06351 A33 2.11242 -0.00000 0.00000 -0.00002 -0.00002 2.11240 A34 2.12662 0.00000 0.00000 0.00001 0.00001 2.12663 A35 2.12506 0.00000 0.00000 0.00001 0.00001 2.12507 A36 2.03150 -0.00000 0.00000 -0.00002 -0.00002 2.03148 A37 1.94498 -0.00000 0.00000 0.00000 0.00000 1.94498 A38 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A39 1.93949 -0.00000 0.00000 -0.00002 -0.00002 1.93947 A40 1.85880 -0.00000 0.00000 -0.00001 -0.00001 1.85879 A41 1.88138 0.00000 0.00000 0.00001 0.00001 1.88140 A42 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A43 1.94206 0.00000 0.00000 0.00003 0.00003 1.94209 A44 1.93969 -0.00000 0.00000 -0.00001 -0.00001 1.93968 A45 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A46 1.85624 -0.00000 0.00000 -0.00001 -0.00001 1.85622 A47 1.88636 -0.00000 0.00000 0.00001 0.00001 1.88636 A48 1.88371 0.00000 0.00000 -0.00000 -0.00000 1.88370 D1 -0.25746 -0.00000 0.00000 0.00002 0.00002 -0.25744 D2 2.87609 0.00000 0.00000 -0.00003 -0.00003 2.87606 D3 1.88785 -0.00000 0.00000 0.00004 0.00004 1.88789 D4 -1.26178 -0.00000 0.00000 -0.00001 -0.00001 -1.26179 D5 -2.38458 0.00000 0.00000 0.00010 0.00010 -2.38448 D6 0.74898 0.00000 0.00000 0.00005 0.00005 0.74902 D7 0.78494 0.00000 0.00000 0.00004 0.00004 0.78498 D8 -1.23109 0.00000 0.00000 0.00000 0.00000 -1.23109 D9 3.00067 0.00000 0.00000 0.00004 0.00004 3.00071 D10 -1.35194 -0.00000 0.00000 -0.00005 -0.00005 -1.35198 D11 2.91521 -0.00000 0.00000 -0.00009 -0.00009 2.91513 D12 0.86379 -0.00000 0.00000 -0.00005 -0.00005 0.86375 D13 2.91773 0.00000 0.00000 -0.00000 -0.00000 2.91773 D14 0.90169 -0.00000 0.00000 -0.00004 -0.00004 0.90165 D15 -1.14973 0.00000 0.00000 0.00000 0.00000 -1.14972 D16 -0.02361 -0.00000 0.00000 -0.00016 -0.00016 -0.02377 D17 3.11074 0.00000 0.00000 -0.00011 -0.00011 3.11063 D18 3.12622 -0.00000 0.00000 -0.00010 -0.00010 3.12611 D19 -0.02262 -0.00000 0.00000 -0.00006 -0.00006 -0.02267 D20 -0.25338 0.00000 0.00000 0.00022 0.00022 -0.25316 D21 1.88862 0.00000 0.00000 0.00030 0.00030 1.88892 D22 -2.39420 0.00000 0.00000 0.00025 0.00025 -2.39396 D23 2.89504 0.00000 0.00000 0.00017 0.00017 2.89521 D24 -1.24615 0.00000 0.00000 0.00025 0.00025 -1.24590 D25 0.75421 0.00000 0.00000 0.00020 0.00020 0.75441 D26 2.08719 0.00000 0.00000 0.00011 0.00011 2.08730 D27 -2.13083 -0.00000 0.00000 0.00010 0.00010 -2.13073 D28 -0.02434 -0.00000 0.00000 0.00009 0.00009 -0.02426 D29 -1.06129 0.00000 0.00000 0.00016 0.00016 -1.06114 D30 1.00387 0.00000 0.00000 0.00015 0.00015 1.00401 D31 3.11036 0.00000 0.00000 0.00013 0.00013 3.11049 D32 0.80182 0.00000 0.00000 -0.00013 -0.00013 0.80169 D33 2.93740 0.00000 0.00000 -0.00010 -0.00010 2.93730 D34 -1.30356 0.00000 0.00000 -0.00014 -0.00014 -1.30370 D35 -1.33162 0.00000 0.00000 -0.00019 -0.00019 -1.33181 D36 0.80397 -0.00000 0.00000 -0.00017 -0.00017 0.80380 D37 2.84619 -0.00000 0.00000 -0.00021 -0.00021 2.84599 D38 2.93927 0.00000 0.00000 -0.00016 -0.00016 2.93911 D39 -1.20834 0.00000 0.00000 -0.00013 -0.00013 -1.20847 D40 0.83389 -0.00000 0.00000 -0.00017 -0.00017 0.83372 D41 -1.07322 -0.00000 0.00000 0.00003 0.00003 -1.07319 D42 0.93978 -0.00000 0.00000 0.00002 0.00002 0.93980 D43 3.00262 0.00000 0.00000 0.00007 0.00007 3.00269 D44 3.07605 -0.00000 0.00000 0.00002 0.00002 3.07606 D45 -1.19414 -0.00000 0.00000 0.00001 0.00001 -1.19413 D46 0.86870 0.00000 0.00000 0.00006 0.00006 0.86876 D47 1.02796 0.00000 0.00000 0.00004 0.00004 1.02801 D48 3.04096 0.00000 0.00000 0.00003 0.00003 3.04100 D49 -1.17938 0.00000 0.00000 0.00009 0.00009 -1.17930 D50 1.92375 0.00000 0.00000 0.00001 0.00001 1.92377 D51 -1.22083 -0.00000 0.00000 0.00002 0.00002 -1.22081 D52 -2.18524 -0.00000 0.00000 -0.00002 -0.00002 -2.18527 D53 0.95336 -0.00000 0.00000 -0.00002 -0.00002 0.95334 D54 -0.12362 0.00000 0.00000 0.00006 0.00006 -0.12356 D55 3.01498 0.00000 0.00000 0.00007 0.00007 3.01504 D56 -3.13346 -0.00000 0.00000 -0.00001 -0.00001 -3.13347 D57 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D58 0.01121 -0.00000 0.00000 -0.00002 -0.00002 0.01119 D59 -3.13036 0.00000 0.00000 -0.00000 -0.00000 -3.13037 D60 -1.09867 0.00000 0.00000 0.00029 0.00029 -1.09838 D61 0.98068 0.00000 0.00000 0.00028 0.00028 0.98096 D62 3.08583 0.00000 0.00000 0.00028 0.00028 3.08611 D63 2.03992 0.00000 0.00000 0.00029 0.00029 2.04021 D64 -2.16392 0.00000 0.00000 0.00029 0.00029 -2.16363 D65 -0.05876 0.00000 0.00000 0.00028 0.00028 -0.05848 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-5.167209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5457 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1014 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5152 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5069 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R10 R(4,18) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0999 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5422 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0992 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5203 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3377 -DE/DX = 0.0 ! ! R18 R(8,12) 1.5117 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0978 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0976 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0942 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0992 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0995 -DE/DX = 0.0 ! ! R26 R(20,23) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4579 -DE/DX = 0.0 ! ! A2 A(2,1,25) 109.4219 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.8178 -DE/DX = 0.0 ! ! A4 A(6,1,25) 110.2804 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.2446 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.3755 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6681 -DE/DX = 0.0 ! ! A8 A(1,2,24) 116.3356 -DE/DX = 0.0 ! ! A9 A(3,2,24) 118.9947 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3832 -DE/DX = 0.0 ! ! A11 A(2,3,20) 122.3385 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.2771 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.0352 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.1163 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.4227 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.9962 -DE/DX = 0.0 ! ! A17 A(5,4,19) 109.7699 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.2013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9019 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.1245 -DE/DX = 0.0 ! ! A21 A(4,5,17) 109.0648 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.2878 -DE/DX = 0.0 ! ! A23 A(6,5,17) 109.4699 -DE/DX = 0.0 ! ! A24 A(16,5,17) 106.8975 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.0833 -DE/DX = 0.0 ! ! A26 A(1,6,7) 106.8656 -DE/DX = 0.0 ! ! A27 A(1,6,8) 112.6414 -DE/DX = 0.0 ! ! A28 A(5,6,7) 107.1363 -DE/DX = 0.0 ! ! A29 A(5,6,8) 113.4823 -DE/DX = 0.0 ! ! A30 A(7,6,8) 107.2571 -DE/DX = 0.0 ! ! A31 A(6,8,9) 120.7386 -DE/DX = 0.0 ! ! A32 A(6,8,12) 118.2282 -DE/DX = 0.0 ! ! A33 A(9,8,12) 121.0329 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.8465 -DE/DX = 0.0 ! ! A35 A(8,9,11) 121.7572 -DE/DX = 0.0 ! ! A36 A(10,9,11) 116.3963 -DE/DX = 0.0 ! ! A37 A(8,12,13) 111.4391 -DE/DX = 0.0 ! ! A38 A(8,12,14) 111.9162 -DE/DX = 0.0 ! ! A39 A(8,12,15) 111.1246 -DE/DX = 0.0 ! ! A40 A(13,12,14) 106.5014 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.7954 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.8311 -DE/DX = 0.0 ! ! A43 A(3,20,21) 111.272 -DE/DX = 0.0 ! ! A44 A(3,20,22) 111.1363 -DE/DX = 0.0 ! ! A45 A(3,20,23) 111.8346 -DE/DX = 0.0 ! ! A46 A(21,20,22) 106.3546 -DE/DX = 0.0 ! ! A47 A(21,20,23) 108.0803 -DE/DX = 0.0 ! ! A48 A(22,20,23) 107.9284 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.7514 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 164.788 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 108.166 -DE/DX = 0.0 ! ! D4 D(25,1,2,24) -72.2946 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -136.6261 -DE/DX = 0.0 ! ! D6 D(26,1,2,24) 42.9133 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.9739 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -70.5365 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 171.9259 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -77.4603 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 167.0293 -DE/DX = 0.0 ! ! D12 D(25,1,6,8) 49.4917 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 167.1736 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) 51.6632 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) -65.8745 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.3529 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 178.2323 -DE/DX = 0.0 ! ! D18 D(24,2,3,4) 179.119 -DE/DX = 0.0 ! ! D19 D(24,2,3,20) -1.2958 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -14.5176 -DE/DX = 0.0 ! ! D21 D(2,3,4,18) 108.2102 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -137.1778 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 165.8733 -DE/DX = 0.0 ! ! D24 D(20,3,4,18) -71.3989 -DE/DX = 0.0 ! ! D25 D(20,3,4,19) 43.2131 -DE/DX = 0.0 ! ! D26 D(2,3,20,21) 119.5874 -DE/DX = 0.0 ! ! D27 D(2,3,20,22) -122.0876 -DE/DX = 0.0 ! ! D28 D(2,3,20,23) -1.3947 -DE/DX = 0.0 ! ! D29 D(4,3,20,21) -60.8076 -DE/DX = 0.0 ! ! D30 D(4,3,20,22) 57.5174 -DE/DX = 0.0 ! ! D31 D(4,3,20,23) 178.2103 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 45.9408 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 168.3007 -DE/DX = 0.0 ! ! D34 D(3,4,5,17) -74.6883 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -76.296 -DE/DX = 0.0 ! ! D36 D(18,4,5,16) 46.0639 -DE/DX = 0.0 ! ! D37 D(18,4,5,17) 163.0749 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 168.4075 -DE/DX = 0.0 ! ! D39 D(19,4,5,16) -69.2326 -DE/DX = 0.0 ! ! D40 D(19,4,5,17) 47.7784 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -61.4907 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 53.8455 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 172.0375 -DE/DX = 0.0 ! ! D44 D(16,5,6,1) 176.2444 -DE/DX = 0.0 ! ! D45 D(16,5,6,7) -68.4193 -DE/DX = 0.0 ! ! D46 D(16,5,6,8) 49.7726 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) 58.898 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) 174.2343 -DE/DX = 0.0 ! ! D49 D(17,5,6,8) -67.5738 -DE/DX = 0.0 ! ! D50 D(1,6,8,9) 110.223 -DE/DX = 0.0 ! ! D51 D(1,6,8,12) -69.9485 -DE/DX = 0.0 ! ! D52 D(5,6,8,9) -125.2052 -DE/DX = 0.0 ! ! D53 D(5,6,8,12) 54.6234 -DE/DX = 0.0 ! ! D54 D(7,6,8,9) -7.0831 -DE/DX = 0.0 ! ! D55 D(7,6,8,12) 172.7455 -DE/DX = 0.0 ! ! D56 D(6,8,9,10) -179.5342 -DE/DX = 0.0 ! ! D57 D(6,8,9,11) 0.4671 -DE/DX = 0.0 ! ! D58 D(12,8,9,10) 0.6421 -DE/DX = 0.0 ! ! D59 D(12,8,9,11) -179.3566 -DE/DX = 0.0 ! ! D60 D(6,8,12,13) -62.9492 -DE/DX = 0.0 ! ! D61 D(6,8,12,14) 56.1887 -DE/DX = 0.0 ! ! D62 D(6,8,12,15) 176.8051 -DE/DX = 0.0 ! ! D63 D(9,8,12,13) 116.8789 -DE/DX = 0.0 ! ! D64 D(9,8,12,14) -123.9833 -DE/DX = 0.0 ! ! D65 D(9,8,12,15) -3.3669 -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 0.212004D+00 0.538860D+00 0.179744D+01 x 0.843289D-01 0.214343D+00 0.714970D+00 y -0.137876D+00 -0.350445D+00 -0.116896D+01 z 0.137203D+00 0.348734D+00 0.116325D+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 0.102844D+03 0.152399D+02 0.169567D+02 aniso 0.421675D+02 0.624857D+01 0.695247D+01 xx 0.906997D+02 0.134403D+02 0.149544D+02 yx 0.360199D+00 0.533760D-01 0.593888D-01 yy 0.886914D+02 0.131427D+02 0.146232D+02 zx 0.491526D+01 0.728366D+00 0.810416D+00 zy -0.698303D+01 -0.103478D+01 -0.115135D+01 zz 0.129141D+03 0.191367D+02 0.212924D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03511516 -0.02967438 0.03888369 6 -1.14617888 1.79685260 1.92591175 6 0.19941263 3.12069425 3.61291616 6 3.04221795 2.83814414 3.80474709 6 4.04642420 0.49682702 2.41724677 6 2.85768137 0.26985125 -0.23400326 1 3.18741328 2.07404074 -1.20908004 6 4.03660294 -1.79703154 -1.84407468 6 4.96875145 -1.27640949 -4.13545248 1 5.80661679 -2.73086515 -5.32146001 1 4.92925397 0.62591552 -4.91275948 6 4.13214750 -4.44749595 -0.78268082 1 5.30086009 -4.53719809 0.92887477 1 2.24995342 -5.13549745 -0.24758166 1 4.92337157 -5.77309544 -2.15838494 1 6.11276100 0.58451377 2.27345464 1 3.59024558 -1.19661669 3.52723263 1 3.95058594 4.55536233 3.05360403 1 3.59550189 2.76012871 5.80668445 6 -1.00695883 4.97559053 5.40549357 1 -0.67758142 4.43485127 7.38388896 1 -0.19680489 6.87496458 5.17547975 1 -3.04996116 5.11444493 5.10937787 1 -3.19207502 2.03739668 1.86998137 1 -0.50905622 -1.97733016 0.59919662 1 -0.92917893 0.24281843 -1.81494028 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.212004D+00 0.538860D+00 0.179744D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.212004D+00 0.538860D+00 0.179744D+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 0.102844D+03 0.152399D+02 0.169567D+02 aniso 0.421675D+02 0.624857D+01 0.695247D+01 xx 0.941724D+02 0.139549D+02 0.155269D+02 yx -0.599406D+01 -0.888228D+00 -0.988287D+00 yy 0.100186D+03 0.148461D+02 0.165185D+02 zx -0.102982D+02 -0.152604D+01 -0.169795D+01 zy 0.185853D+02 0.275406D+01 0.306431D+01 zz 0.114173D+03 0.169187D+02 0.188246D+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 (R)-limonene\\0,1\C,-0.0110786827,-0.0279709616,0.010495479 3\C,0.0064490348,-0.0513540384,1.5192064\C,1.1152283804,0.0005611269,2 .269313032\C,2.4919702806,0.0596743307,1.6393841502\C,2.4856911017,-0. 3002009767,0.147074117\C,1.3401320209,0.4241582274,-0.5887869927\H,1.4 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WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 35 minutes 53.1 seconds. Elapsed time: 0 days 0 hours 35 minutes 54.4 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:31:04 2019.