Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199226/Gau-1654598.inp" -scrdir="/scratch/webmo-1704971/199226/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654599. 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 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------------------- C8H14O (R,R)-2,6-dimethylcyclohexanone -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 O 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53381 B2 1.53391 B3 1.53695 B4 1.52403 B5 1.53724 B6 1.11823 B7 1.53648 B8 1.1149 B9 1.11329 B10 1.11486 B11 1.21027 B12 1.11709 B13 1.53777 B14 1.11429 B15 1.11448 B16 1.11433 B17 1.11563 B18 1.1166 B19 1.11563 B20 1.11724 B21 1.11644 B22 1.11627 A1 110.5211 A2 111.51194 A3 111.18273 A4 112.68919 A5 107.61557 A6 112.61814 A7 111.18536 A8 111.95494 A9 111.01236 A10 120.5101 A11 108.52728 A12 110.78071 A13 111.07638 A14 111.6909 A15 111.07639 A16 109.20207 A17 109.55598 A18 110.25825 A19 109.62337 A20 108.28404 A21 110.11923 D1 58.88519 D2 -52.1218 D3 -56.93582 D4 165.22842 D5 -77.07648 D6 -56.2799 D7 64.18633 D8 -175.71048 D9 140.04418 D10 63.46498 D11 -178.26711 D12 61.27182 D13 -178.11699 D14 -58.65051 D15 -62.14586 D16 -179.22404 D17 64.76128 D18 -177.96558 D19 63.59289 D20 179.60182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,6) 1.5372 estimate D2E/DX2 ! ! R3 R(1,22) 1.1164 estimate D2E/DX2 ! ! R4 R(1,23) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.5339 estimate D2E/DX2 ! ! R6 R(2,20) 1.1156 estimate D2E/DX2 ! ! R7 R(2,21) 1.1172 estimate D2E/DX2 ! ! R8 R(3,4) 1.5369 estimate D2E/DX2 ! ! R9 R(3,18) 1.1156 estimate D2E/DX2 ! ! R10 R(3,19) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.524 estimate D2E/DX2 ! ! R12 R(4,13) 1.1171 estimate D2E/DX2 ! ! R13 R(4,14) 1.5378 estimate D2E/DX2 ! ! R14 R(5,6) 1.5238 estimate D2E/DX2 ! ! R15 R(5,12) 1.2103 estimate D2E/DX2 ! ! R16 R(6,7) 1.1182 estimate D2E/DX2 ! ! R17 R(6,8) 1.5365 estimate D2E/DX2 ! ! R18 R(8,9) 1.1149 estimate D2E/DX2 ! ! R19 R(8,10) 1.1133 estimate D2E/DX2 ! ! R20 R(8,11) 1.1149 estimate D2E/DX2 ! ! R21 R(14,15) 1.1143 estimate D2E/DX2 ! ! R22 R(14,16) 1.1145 estimate D2E/DX2 ! ! R23 R(14,17) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6892 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.284 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.1192 estimate D2E/DX2 ! ! A4 A(6,1,22) 108.9039 estimate D2E/DX2 ! ! A5 A(6,1,23) 110.1814 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.4423 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5211 estimate D2E/DX2 ! ! A8 A(1,2,20) 110.2583 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.6234 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.8932 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.6945 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.7763 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5119 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.2021 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.556 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.4087 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.9016 estimate D2E/DX2 ! ! A18 A(18,3,19) 107.157 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.1827 estimate D2E/DX2 ! ! A20 A(3,4,13) 108.5273 estimate D2E/DX2 ! ! A21 A(3,4,14) 110.7807 estimate D2E/DX2 ! ! A22 A(5,4,13) 105.4862 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.7059 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.8845 estimate D2E/DX2 ! ! A25 A(4,5,6) 117.8114 estimate D2E/DX2 ! ! A26 A(4,5,12) 121.5851 estimate D2E/DX2 ! ! A27 A(6,5,12) 120.5101 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.7842 estimate D2E/DX2 ! ! A29 A(1,6,7) 107.6156 estimate D2E/DX2 ! ! A30 A(1,6,8) 112.6181 estimate D2E/DX2 ! ! A31 A(5,6,7) 106.9531 estimate D2E/DX2 ! ! A32 A(5,6,8) 110.536 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.0086 estimate D2E/DX2 ! ! A34 A(6,8,9) 111.1854 estimate D2E/DX2 ! ! A35 A(6,8,10) 111.9549 estimate D2E/DX2 ! ! A36 A(6,8,11) 111.0124 estimate D2E/DX2 ! ! A37 A(9,8,10) 107.6597 estimate D2E/DX2 ! ! A38 A(9,8,11) 107.3442 estimate D2E/DX2 ! ! A39 A(10,8,11) 107.4691 estimate D2E/DX2 ! ! A40 A(4,14,15) 111.0764 estimate D2E/DX2 ! ! A41 A(4,14,16) 111.6909 estimate D2E/DX2 ! ! A42 A(4,14,17) 111.0764 estimate D2E/DX2 ! ! A43 A(15,14,16) 107.9741 estimate D2E/DX2 ! ! A44 A(15,14,17) 107.7579 estimate D2E/DX2 ! ! A45 A(16,14,17) 107.0731 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.9358 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 64.7613 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -177.9656 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 63.5929 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -174.71 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -57.4369 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 179.6018 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -58.7011 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 58.5721 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 48.0761 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 165.2284 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -77.0765 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -72.0965 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 45.0559 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 162.751 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 171.5039 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -71.3437 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 46.3514 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 58.8852 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -62.1459 estimate D2E/DX2 ! ! D21 D(1,2,3,19) -179.224 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -63.0271 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 175.9419 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 58.8637 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 179.8727 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 58.8416 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -58.2366 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -52.1218 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 63.465 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -178.2671 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 68.7886 estimate D2E/DX2 ! ! D32 D(18,3,4,13) -175.6246 estimate D2E/DX2 ! ! D33 D(18,3,4,14) -57.3567 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -173.8126 estimate D2E/DX2 ! ! D35 D(19,3,4,13) -58.2258 estimate D2E/DX2 ! ! D36 D(19,3,4,14) 60.0421 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 45.5572 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -137.9402 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -71.8939 estimate D2E/DX2 ! ! D40 D(13,4,5,12) 104.6087 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 170.6303 estimate D2E/DX2 ! ! D42 D(14,4,5,12) -12.867 estimate D2E/DX2 ! ! D43 D(3,4,14,15) 61.2718 estimate D2E/DX2 ! ! D44 D(3,4,14,16) -178.117 estimate D2E/DX2 ! ! D45 D(3,4,14,17) -58.6505 estimate D2E/DX2 ! ! D46 D(5,4,14,15) -64.02 estimate D2E/DX2 ! ! D47 D(5,4,14,16) 56.5912 estimate D2E/DX2 ! ! D48 D(5,4,14,17) 176.0576 estimate D2E/DX2 ! ! D49 D(13,4,14,15) 179.9297 estimate D2E/DX2 ! ! D50 D(13,4,14,16) -59.4591 estimate D2E/DX2 ! ! D51 D(13,4,14,17) 60.0074 estimate D2E/DX2 ! ! D52 D(4,5,6,1) -43.4139 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -160.9648 estimate D2E/DX2 ! ! D54 D(4,5,6,8) 82.8836 estimate D2E/DX2 ! ! D55 D(12,5,6,1) 140.0442 estimate D2E/DX2 ! ! D56 D(12,5,6,7) 22.4933 estimate D2E/DX2 ! ! D57 D(12,5,6,8) -93.6583 estimate D2E/DX2 ! ! D58 D(1,6,8,9) -56.2799 estimate D2E/DX2 ! ! D59 D(1,6,8,10) 64.1863 estimate D2E/DX2 ! ! D60 D(1,6,8,11) -175.7105 estimate D2E/DX2 ! ! D61 D(5,6,8,9) 177.89 estimate D2E/DX2 ! ! D62 D(5,6,8,10) -61.6438 estimate D2E/DX2 ! ! D63 D(5,6,8,11) 58.4594 estimate D2E/DX2 ! ! D64 D(7,6,8,9) 61.7729 estimate D2E/DX2 ! ! D65 D(7,6,8,10) -177.7609 estimate D2E/DX2 ! ! D66 D(7,6,8,11) -57.6577 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= 138 maximum allowed number of steps= 138. 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 1.533808 3 6 0 1.436569 0.000000 2.071523 4 6 0 2.223418 1.224171 1.577080 5 6 0 2.139724 1.357090 0.061168 6 6 0 0.773781 1.188601 -0.592964 7 1 0 0.954977 0.968854 -1.674315 8 6 0 -0.020543 2.502233 -0.528240 9 1 0 -1.007244 2.401950 -1.037524 10 1 0 -0.212864 2.821091 0.520925 11 1 0 0.531683 3.328606 -1.033285 12 8 0 3.107522 1.650082 -0.603861 13 1 0 1.739886 2.145135 1.984395 14 6 0 3.672455 1.185109 2.090412 15 1 0 4.206414 0.282069 1.714836 16 1 0 4.247865 2.083614 1.768459 17 1 0 3.702511 1.159097 3.204031 18 1 0 1.952776 -0.931497 1.739140 19 1 0 1.417795 -0.014249 3.187870 20 1 0 -0.549921 0.890499 1.920096 21 1 0 -0.542472 -0.901763 1.909019 22 1 0 0.471465 -0.949464 -0.350259 23 1 0 -1.048132 -0.007284 -0.383970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533808 0.000000 3 C 2.520900 1.533906 0.000000 4 C 2.988204 2.538515 1.536945 0.000000 5 C 2.534532 2.930662 2.525400 1.524028 0.000000 6 C 1.537242 2.556300 2.991914 2.609943 1.523837 7 H 2.157311 3.484640 3.898963 3.499386 2.136880 8 C 2.557465 3.242474 3.891415 3.331843 2.515057 9 H 2.803634 3.660008 4.626852 4.319780 3.493175 10 H 2.876670 3.004962 3.617117 3.098562 2.808798 11 H 3.525618 4.237012 4.640934 3.755612 2.769567 12 O 3.569890 4.116928 3.559850 2.391557 1.210265 13 H 3.400975 2.798541 2.168224 1.117087 2.116527 14 C 4.388762 3.898873 2.530618 1.537772 2.548857 15 H 4.551279 4.219746 2.806926 2.199728 2.856832 16 H 5.051064 4.737179 3.512361 2.207635 2.808369 17 H 5.031691 4.223948 2.785781 2.199755 3.515550 18 H 2.775901 2.173288 1.115632 2.178627 2.843971 19 H 3.488963 2.178593 1.116596 2.185717 3.489702 20 H 2.186818 1.115626 2.182215 2.814322 3.302652 21 H 2.179864 1.117245 2.180868 3.504273 3.963728 22 H 1.116442 2.161821 2.774515 3.392442 2.876204 23 H 1.116274 2.185523 3.493313 4.008147 3.496011 6 7 8 9 10 6 C 0.000000 7 H 1.118232 0.000000 8 C 1.536479 2.148576 0.000000 9 H 2.200432 2.511887 1.114902 0.000000 10 H 2.208900 3.100599 1.113286 1.798745 0.000000 11 H 2.198207 2.481637 1.114861 1.796387 1.796522 12 O 2.378956 2.498679 3.242942 4.205315 3.696129 13 H 2.913948 3.922484 3.088683 4.092026 2.532171 14 C 3.950041 4.648078 4.714911 5.758843 4.498380 15 H 4.234467 4.746564 5.275195 6.265111 5.234699 16 H 4.294954 4.892698 4.865118 5.965824 4.690236 17 H 4.795362 5.602089 5.440128 6.458891 5.029060 18 H 3.365049 4.032198 4.563497 5.251995 4.500662 19 H 4.019491 4.982122 4.712852 5.438087 4.220284 20 H 2.855962 3.897519 2.978637 3.352782 2.408002 21 H 3.515972 4.310667 4.218985 4.451141 3.986865 22 H 2.172929 2.380516 3.491126 3.727049 3.929930 23 H 2.189335 2.574934 2.715590 2.496641 3.084836 11 12 13 14 15 11 H 0.000000 12 O 3.104318 0.000000 13 H 3.459299 2.968935 0.000000 14 C 4.921027 2.791856 2.160489 0.000000 15 H 5.507922 2.907813 3.102811 1.114294 0.000000 16 H 4.817653 2.667627 2.518010 1.114479 1.802819 17 H 5.719770 3.885244 2.512306 1.114328 1.800222 18 H 5.277719 3.672553 3.093725 2.749675 2.559731 19 H 5.456925 4.472405 2.492997 2.779634 3.167654 20 H 3.979534 4.508239 2.611793 4.236067 4.799484 21 H 5.263742 5.113603 3.807680 4.706755 4.898069 22 H 4.332670 3.710896 4.078730 4.556272 4.441974 23 H 3.747744 4.479361 4.244420 5.461530 5.665595 16 17 18 19 20 16 H 0.000000 17 H 1.792488 0.000000 18 H 3.789352 3.094845 0.000000 19 H 3.798033 2.568449 1.796209 0.000000 20 H 4.946238 4.450148 3.100953 2.509527 0.000000 21 H 5.646199 4.893269 2.501200 2.503155 1.792312 22 H 5.286750 5.245824 2.561287 3.780016 3.095676 23 H 6.087068 6.066532 3.790411 4.340379 2.522489 21 22 23 21 H 0.000000 22 H 2.476829 0.000000 23 H 2.512685 1.788300 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558599 0.800295 -0.722639 2 6 0 0.770598 1.824200 0.103945 3 6 0 -0.737471 1.579433 -0.032752 4 6 0 -1.123505 0.166291 0.432231 5 6 0 -0.269171 -0.892188 -0.255080 6 6 0 1.233380 -0.651261 -0.334911 7 1 0 1.627341 -1.314214 -1.144683 8 6 0 1.918412 -1.081619 0.971340 9 1 0 3.023288 -0.945296 0.910751 10 1 0 1.553331 -0.496394 1.845201 11 1 0 1.727750 -2.158743 1.186671 12 8 0 -0.749075 -1.922932 -0.669810 13 1 0 -0.892087 0.075362 1.521295 14 6 0 -2.630842 -0.075984 0.247899 15 1 0 -2.921298 0.003924 -0.824901 16 1 0 -2.933407 -1.084961 0.611880 17 1 0 -3.229478 0.670777 0.818610 18 1 0 -1.035700 1.713125 -1.099439 19 1 0 -1.295305 2.341306 0.563198 20 1 0 1.068882 1.765858 1.177371 21 1 0 1.017465 2.856889 -0.243682 22 1 0 1.307410 0.951899 -1.799840 23 1 0 2.654402 0.988930 -0.624146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0717452 1.5754680 1.0761937 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1727860679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.50D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.632652320 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0055 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11299 -10.25596 -10.18894 -10.18690 -10.18210 Alpha occ. eigenvalues -- -10.18080 -10.17951 -10.17916 -10.16600 -1.04796 Alpha occ. eigenvalues -- -0.84475 -0.79006 -0.75033 -0.68337 -0.66617 Alpha occ. eigenvalues -- -0.60844 -0.58688 -0.52234 -0.48094 -0.47260 Alpha occ. eigenvalues -- -0.45739 -0.44754 -0.43632 -0.41349 -0.40925 Alpha occ. eigenvalues -- -0.39427 -0.38143 -0.37387 -0.36761 -0.36145 Alpha occ. eigenvalues -- -0.34505 -0.33236 -0.32526 -0.32012 -0.24674 Alpha virt. eigenvalues -- -0.03079 -0.00323 0.00965 0.01527 0.01862 Alpha virt. eigenvalues -- 0.03640 0.04128 0.04196 0.05238 0.05391 Alpha virt. eigenvalues -- 0.06528 0.07213 0.07859 0.08338 0.08414 Alpha virt. eigenvalues -- 0.09072 0.09768 0.10297 0.11399 0.12233 Alpha virt. eigenvalues -- 0.12710 0.12970 0.13148 0.14043 0.14946 Alpha virt. eigenvalues -- 0.15304 0.16374 0.16884 0.17125 0.17568 Alpha virt. eigenvalues -- 0.18034 0.18485 0.18588 0.19119 0.19773 Alpha virt. eigenvalues -- 0.20426 0.21405 0.22063 0.22461 0.22843 Alpha virt. eigenvalues -- 0.22976 0.23483 0.24442 0.25558 0.25733 Alpha virt. eigenvalues -- 0.26221 0.27067 0.28248 0.28855 0.29481 Alpha virt. eigenvalues -- 0.30789 0.32040 0.32367 0.32664 0.34650 Alpha virt. eigenvalues -- 0.34968 0.35759 0.37682 0.38697 0.39942 Alpha virt. eigenvalues -- 0.41150 0.41510 0.43700 0.44812 0.45641 Alpha virt. eigenvalues -- 0.47168 0.48921 0.49407 0.50671 0.51546 Alpha virt. eigenvalues -- 0.52916 0.53981 0.55245 0.55449 0.56701 Alpha virt. eigenvalues -- 0.57505 0.57736 0.59325 0.60270 0.61394 Alpha virt. eigenvalues -- 0.61689 0.62905 0.63326 0.64094 0.64330 Alpha virt. eigenvalues -- 0.65753 0.66647 0.67308 0.67669 0.70098 Alpha virt. eigenvalues -- 0.70822 0.71063 0.71522 0.71932 0.72933 Alpha virt. eigenvalues -- 0.73671 0.73751 0.75877 0.78656 0.80284 Alpha virt. eigenvalues -- 0.81129 0.82765 0.85542 0.86398 0.86902 Alpha virt. eigenvalues -- 0.90474 0.90682 0.92954 0.94424 0.96341 Alpha virt. eigenvalues -- 0.98663 1.00973 1.02585 1.04603 1.06442 Alpha virt. eigenvalues -- 1.10092 1.11305 1.12892 1.14169 1.15024 Alpha virt. eigenvalues -- 1.16579 1.17438 1.19361 1.20872 1.22339 Alpha virt. eigenvalues -- 1.22802 1.25033 1.26444 1.27700 1.28347 Alpha virt. eigenvalues -- 1.29912 1.31544 1.32479 1.34303 1.34522 Alpha virt. eigenvalues -- 1.35825 1.36952 1.37424 1.39366 1.41037 Alpha virt. eigenvalues -- 1.41563 1.42507 1.43957 1.47448 1.47534 Alpha virt. eigenvalues -- 1.49668 1.50645 1.52677 1.55374 1.58606 Alpha virt. eigenvalues -- 1.61239 1.71372 1.73584 1.75742 1.77828 Alpha virt. eigenvalues -- 1.79464 1.81861 1.83405 1.84985 1.86177 Alpha virt. eigenvalues -- 1.87964 1.91353 1.93424 1.95308 1.98685 Alpha virt. eigenvalues -- 1.99642 2.04721 2.05473 2.07395 2.08600 Alpha virt. eigenvalues -- 2.15698 2.16853 2.18571 2.19682 2.20699 Alpha virt. eigenvalues -- 2.21976 2.23422 2.24989 2.27175 2.28299 Alpha virt. eigenvalues -- 2.29122 2.31676 2.31926 2.33605 2.34864 Alpha virt. eigenvalues -- 2.35680 2.38115 2.39212 2.42354 2.44709 Alpha virt. eigenvalues -- 2.46881 2.49210 2.51528 2.52745 2.57206 Alpha virt. eigenvalues -- 2.58186 2.60055 2.67096 2.70654 2.71767 Alpha virt. eigenvalues -- 2.73383 2.75945 2.78576 2.80153 2.81994 Alpha virt. eigenvalues -- 2.84071 2.84732 2.85887 2.87423 2.91144 Alpha virt. eigenvalues -- 2.93278 2.96560 2.98138 3.02858 3.03672 Alpha virt. eigenvalues -- 3.10988 3.16536 3.23458 3.26048 3.27171 Alpha virt. eigenvalues -- 3.28754 3.31297 3.32549 3.34482 3.35441 Alpha virt. eigenvalues -- 3.36729 3.37417 3.40168 3.44282 3.46484 Alpha virt. eigenvalues -- 3.47401 3.48363 3.51375 3.52021 3.55576 Alpha virt. eigenvalues -- 3.55878 3.57631 3.58686 3.59148 3.61371 Alpha virt. eigenvalues -- 3.63043 3.64769 3.65373 3.65829 3.67756 Alpha virt. eigenvalues -- 3.69155 3.71992 3.72916 3.74728 3.76168 Alpha virt. eigenvalues -- 3.78078 3.83730 3.85019 3.86337 3.89752 Alpha virt. eigenvalues -- 3.91233 3.96945 4.03132 4.07440 4.11150 Alpha virt. eigenvalues -- 4.17494 4.17763 4.20048 4.21093 4.21754 Alpha virt. eigenvalues -- 4.23588 4.24420 4.27542 4.32734 4.38793 Alpha virt. eigenvalues -- 4.42582 4.46096 4.53197 4.54816 4.58638 Alpha virt. eigenvalues -- 5.12540 5.40228 6.03597 6.84785 6.88123 Alpha virt. eigenvalues -- 7.08471 7.25482 7.26401 23.80274 23.90574 Alpha virt. eigenvalues -- 23.94665 23.95458 23.98109 24.01465 24.06287 Alpha virt. eigenvalues -- 24.09943 50.05357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.536603 -0.004735 0.002543 -0.060349 0.044110 0.076232 2 C -0.004735 5.554989 -0.015048 0.115220 -0.113055 0.136929 3 C 0.002543 -0.015048 5.674765 -0.068277 0.167442 -0.143665 4 C -0.060349 0.115220 -0.068277 5.199428 0.079847 0.108705 5 C 0.044110 -0.113055 0.167442 0.079847 5.552279 -0.006480 6 C 0.076232 0.136929 -0.143665 0.108705 -0.006480 5.210882 7 H -0.016574 0.006819 -0.006671 -0.008436 -0.088497 0.489224 8 C -0.019256 0.008691 -0.039671 0.036141 -0.144709 0.155521 9 H -0.009489 -0.003272 -0.002292 -0.001967 0.027803 -0.054543 10 H -0.012491 -0.004995 0.004090 0.007703 -0.039591 0.013014 11 H 0.012597 0.000989 -0.001786 0.002836 -0.009911 -0.049226 12 O -0.020873 0.007233 -0.053494 0.024988 0.432895 0.017155 13 H 0.003664 -0.014270 -0.061201 0.431546 -0.076022 0.024463 14 C 0.005862 -0.100561 0.033182 0.055023 -0.033636 -0.064285 15 H -0.001839 -0.009807 -0.007844 -0.024305 -0.033960 0.002074 16 H 0.000766 -0.001790 0.020085 -0.040090 -0.015384 0.000136 17 H 0.001456 0.005116 -0.029430 -0.040664 0.032852 0.000138 18 H 0.006837 -0.056705 0.436714 -0.060898 -0.000723 0.000376 19 H 0.012211 -0.019306 0.417553 -0.059057 0.012397 -0.002777 20 H -0.071992 0.458818 -0.073663 0.004493 -0.002716 0.033598 21 H -0.031000 0.411543 -0.033106 0.002394 0.005259 -0.006639 22 H 0.421557 -0.059162 0.003306 -0.009451 0.008365 -0.026653 23 H 0.417780 -0.054377 0.018240 0.002619 0.004324 -0.061743 7 8 9 10 11 12 1 C -0.016574 -0.019256 -0.009489 -0.012491 0.012597 -0.020873 2 C 0.006819 0.008691 -0.003272 -0.004995 0.000989 0.007233 3 C -0.006671 -0.039671 -0.002292 0.004090 -0.001786 -0.053494 4 C -0.008436 0.036141 -0.001967 0.007703 0.002836 0.024988 5 C -0.088497 -0.144709 0.027803 -0.039591 -0.009911 0.432895 6 C 0.489224 0.155521 -0.054543 0.013014 -0.049226 0.017155 7 H 0.598021 -0.042349 -0.006138 0.007498 -0.006932 -0.005640 8 C -0.042349 5.399092 0.412931 0.396996 0.423141 -0.067177 9 H -0.006138 0.412931 0.565255 -0.032313 -0.025529 -0.001237 10 H 0.007498 0.396996 -0.032313 0.570162 -0.031545 0.000958 11 H -0.006932 0.423141 -0.025529 -0.031545 0.538254 0.002638 12 O -0.005640 -0.067177 -0.001237 0.000958 0.002638 8.161178 13 H -0.000196 -0.010640 0.000068 -0.000994 0.000285 -0.004001 14 C -0.004206 -0.023199 -0.000485 0.001775 -0.000896 -0.042390 15 H 0.000003 0.000574 0.000001 0.000001 0.000000 -0.002665 16 H 0.000003 0.000785 -0.000002 0.000012 0.000008 -0.004000 17 H 0.000019 0.000061 -0.000001 0.000026 -0.000002 0.000735 18 H -0.000221 -0.002257 0.000016 -0.000074 0.000016 0.000078 19 H 0.000095 0.000014 -0.000013 0.000024 -0.000004 -0.000732 20 H -0.000382 -0.012780 0.000382 -0.001822 -0.000092 -0.000647 21 H -0.000227 0.004803 -0.000069 0.000025 0.000025 0.000144 22 H -0.012364 0.000454 0.000133 -0.000488 -0.000295 -0.000301 23 H -0.004121 0.011285 0.004400 -0.000121 0.000167 -0.000385 13 14 15 16 17 18 1 C 0.003664 0.005862 -0.001839 0.000766 0.001456 0.006837 2 C -0.014270 -0.100561 -0.009807 -0.001790 0.005116 -0.056705 3 C -0.061201 0.033182 -0.007844 0.020085 -0.029430 0.436714 4 C 0.431546 0.055023 -0.024305 -0.040090 -0.040664 -0.060898 5 C -0.076022 -0.033636 -0.033960 -0.015384 0.032852 -0.000723 6 C 0.024463 -0.064285 0.002074 0.000136 0.000138 0.000376 7 H -0.000196 -0.004206 0.000003 0.000003 0.000019 -0.000221 8 C -0.010640 -0.023199 0.000574 0.000785 0.000061 -0.002257 9 H 0.000068 -0.000485 0.000001 -0.000002 -0.000001 0.000016 10 H -0.000994 0.001775 0.000001 0.000012 0.000026 -0.000074 11 H 0.000285 -0.000896 0.000000 0.000008 -0.000002 0.000016 12 O -0.004001 -0.042390 -0.002665 -0.004000 0.000735 0.000078 13 H 0.610295 0.008137 0.007123 -0.005746 -0.006526 0.007288 14 C 0.008137 5.476563 0.446310 0.417525 0.394020 0.009933 15 H 0.007123 0.446310 0.545463 -0.026171 -0.033178 0.003447 16 H -0.005746 0.417525 -0.026171 0.537802 -0.029147 -0.000284 17 H -0.006526 0.394020 -0.033178 -0.029147 0.582486 0.000175 18 H 0.007288 0.009933 0.003447 -0.000284 0.000175 0.581010 19 H -0.008323 -0.014101 -0.000268 -0.000079 0.003981 -0.037252 20 H -0.001029 0.005234 -0.000005 -0.000003 0.000046 0.007149 21 H 0.000129 -0.001254 0.000032 0.000017 -0.000039 -0.006250 22 H -0.000409 0.006401 -0.000043 0.000004 0.000001 0.001066 23 H -0.000023 -0.000684 -0.000005 -0.000003 -0.000001 -0.000016 19 20 21 22 23 1 C 0.012211 -0.071992 -0.031000 0.421557 0.417780 2 C -0.019306 0.458818 0.411543 -0.059162 -0.054377 3 C 0.417553 -0.073663 -0.033106 0.003306 0.018240 4 C -0.059057 0.004493 0.002394 -0.009451 0.002619 5 C 0.012397 -0.002716 0.005259 0.008365 0.004324 6 C -0.002777 0.033598 -0.006639 -0.026653 -0.061743 7 H 0.000095 -0.000382 -0.000227 -0.012364 -0.004121 8 C 0.000014 -0.012780 0.004803 0.000454 0.011285 9 H -0.000013 0.000382 -0.000069 0.000133 0.004400 10 H 0.000024 -0.001822 0.000025 -0.000488 -0.000121 11 H -0.000004 -0.000092 0.000025 -0.000295 0.000167 12 O -0.000732 -0.000647 0.000144 -0.000301 -0.000385 13 H -0.008323 -0.001029 0.000129 -0.000409 -0.000023 14 C -0.014101 0.005234 -0.001254 0.006401 -0.000684 15 H -0.000268 -0.000005 0.000032 -0.000043 -0.000005 16 H -0.000079 -0.000003 0.000017 0.000004 -0.000003 17 H 0.003981 0.000046 -0.000039 0.000001 -0.000001 18 H -0.037252 0.007149 -0.006250 0.001066 -0.000016 19 H 0.597842 -0.005681 -0.005354 0.000096 -0.000538 20 H -0.005681 0.589824 -0.037412 0.007230 -0.005710 21 H -0.005354 -0.037412 0.597364 -0.006897 -0.004180 22 H 0.000096 0.007230 -0.006897 0.589685 -0.034918 23 H -0.000538 -0.005710 -0.004180 -0.034918 0.603705 Mulliken charges: 1 1 C -0.293620 2 C -0.249262 3 C -0.241774 4 C 0.302551 5 C 0.197111 6 C 0.147567 7 H 0.101272 8 C -0.488451 9 H 0.126361 10 H 0.122149 11 H 0.145260 12 O -0.444459 13 H 0.096382 14 C -0.574267 15 H 0.135062 16 H 0.145557 17 H 0.117875 18 H 0.110575 19 H 0.109274 20 H 0.107160 21 H 0.110694 22 H 0.112681 23 H 0.104305 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076634 2 C -0.031409 3 C -0.021925 4 C 0.398934 5 C 0.197111 6 C 0.248838 8 C -0.094682 12 O -0.444459 14 C -0.175773 Electronic spatial extent (au): = 1246.5352 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2854 Y= 2.5340 Z= 1.0920 Tot= 3.0440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0146 YY= -63.3596 ZZ= -57.1308 XY= -3.2007 XZ= -1.3760 YZ= -2.8084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1537 YY= -4.1913 ZZ= 2.0376 XY= -3.2007 XZ= -1.3760 YZ= -2.8084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7073 YYY= 7.4487 ZZZ= -2.5610 XYY= 5.3006 XXY= -1.4164 XXZ= -0.0263 XZZ= -1.4198 YZZ= 0.2645 YYZ= 5.4561 XYZ= 2.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.6115 YYYY= -634.6837 ZZZZ= -218.5380 XXXY= 1.4884 XXXZ= -1.4021 YYYX= -7.9551 YYYZ= -11.7300 ZZZX= 0.1342 ZZZY= 4.2443 XXYY= -254.0787 XXZZ= -187.2360 YYZZ= -141.9139 XXYZ= 1.3600 YYXZ= -7.4536 ZZXY= -1.0013 N-N= 4.791727860679D+02 E-N=-1.861413516880D+03 KE= 3.865109746981D+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 -0.008200562 -0.011520013 -0.001591666 2 6 -0.009545693 -0.005332505 0.006509865 3 6 -0.006021539 -0.005923455 0.008713486 4 6 0.006619225 0.002783735 0.011452924 5 6 0.000920841 0.005553505 -0.001896496 6 6 -0.004975959 -0.006568291 -0.018396874 7 1 0.001058071 0.004337310 0.014426870 8 6 -0.005303517 0.015780710 0.001829370 9 1 0.012188902 -0.000476871 0.006273519 10 1 0.001143095 -0.003080513 -0.012159904 11 1 -0.006277088 -0.010407664 0.006526523 12 8 0.003347221 -0.001187896 -0.002285098 13 1 0.002357412 -0.009339212 -0.003870176 14 6 0.011994079 0.005159589 0.002110841 15 1 -0.006257363 0.011524664 0.003755354 16 1 -0.007276893 -0.012820848 0.002482653 17 1 -0.002622974 -0.000650987 -0.012993391 18 1 -0.004538125 0.009839247 0.004223826 19 1 0.002607438 -0.000142698 -0.013673608 20 1 0.005798322 -0.010289657 -0.003443026 21 1 0.005694952 0.011947154 -0.004394820 22 1 -0.005476459 0.010254375 0.003436213 23 1 0.012766617 0.000560319 0.002963614 ------------------------------------------------------------------- Cartesian Forces: Max 0.018396874 RMS 0.007672550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014810454 RMS 0.004424293 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00283 0.00453 0.00466 0.00568 Eigenvalues --- 0.00717 0.02193 0.02603 0.03570 0.04034 Eigenvalues --- 0.04412 0.04519 0.04642 0.04858 0.05221 Eigenvalues --- 0.05340 0.05369 0.05440 0.05453 0.05549 Eigenvalues --- 0.05873 0.06307 0.07200 0.07965 0.08097 Eigenvalues --- 0.08315 0.09008 0.11610 0.13090 0.14807 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17031 0.18678 0.20376 0.24936 Eigenvalues --- 0.26987 0.27936 0.28238 0.28717 0.28779 Eigenvalues --- 0.28833 0.29645 0.29744 0.31744 0.31845 Eigenvalues --- 0.31861 0.31911 0.31927 0.31945 0.32011 Eigenvalues --- 0.32012 0.32086 0.32091 0.32130 0.32146 Eigenvalues --- 0.32150 0.32255 0.99830 RFO step: Lambda=-9.03477143D-03 EMin= 2.66298628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02155344 RMS(Int)= 0.00025704 Iteration 2 RMS(Cart)= 0.00028795 RMS(Int)= 0.00009974 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89848 -0.00170 0.00000 -0.00606 -0.00611 2.89237 R2 2.90497 0.00277 0.00000 0.00976 0.00974 2.91471 R3 2.10977 -0.01211 0.00000 -0.03689 -0.03689 2.07288 R4 2.10945 -0.01301 0.00000 -0.03961 -0.03961 2.06984 R5 2.89866 -0.00214 0.00000 -0.00625 -0.00631 2.89235 R6 2.10823 -0.01226 0.00000 -0.03726 -0.03726 2.07097 R7 2.11129 -0.01388 0.00000 -0.04240 -0.04240 2.06889 R8 2.90441 0.00229 0.00000 0.00725 0.00727 2.91168 R9 2.10824 -0.01157 0.00000 -0.03516 -0.03516 2.07308 R10 2.11006 -0.01371 0.00000 -0.04179 -0.04179 2.06827 R11 2.87999 0.00273 0.00000 0.00905 0.00911 2.88910 R12 2.11099 -0.01013 0.00000 -0.03092 -0.03092 2.08007 R13 2.90597 -0.00555 0.00000 -0.01875 -0.01875 2.88721 R14 2.87963 0.00243 0.00000 0.00725 0.00731 2.88694 R15 2.28707 0.00364 0.00000 0.00362 0.00362 2.29069 R16 2.11315 -0.01463 0.00000 -0.04482 -0.04482 2.06833 R17 2.90353 0.00075 0.00000 0.00253 0.00253 2.90605 R18 2.10686 -0.01361 0.00000 -0.04126 -0.04126 2.06560 R19 2.10381 -0.01254 0.00000 -0.03782 -0.03782 2.06599 R20 2.10678 -0.01378 0.00000 -0.04177 -0.04177 2.06502 R21 2.10571 -0.01360 0.00000 -0.04116 -0.04116 2.06455 R22 2.10606 -0.01481 0.00000 -0.04483 -0.04483 2.06123 R23 2.10578 -0.01304 0.00000 -0.03946 -0.03946 2.06632 A1 1.96680 0.00063 0.00000 0.00697 0.00692 1.97372 A2 1.88991 0.00018 0.00000 0.00045 0.00049 1.89040 A3 1.92194 0.00066 0.00000 0.01007 0.01011 1.93205 A4 1.90073 -0.00042 0.00000 -0.00256 -0.00259 1.89814 A5 1.92303 -0.00097 0.00000 -0.01100 -0.01102 1.91200 A6 1.85777 -0.00012 0.00000 -0.00454 -0.00460 1.85317 A7 1.92896 -0.00035 0.00000 0.00018 0.00003 1.92899 A8 1.92437 0.00046 0.00000 0.00013 0.00017 1.92454 A9 1.91329 0.00012 0.00000 0.00519 0.00517 1.91846 A10 1.91800 -0.00074 0.00000 -0.00660 -0.00658 1.91142 A11 1.91453 0.00115 0.00000 0.01007 0.01009 1.92462 A12 1.86360 -0.00063 0.00000 -0.00913 -0.00912 1.85448 A13 1.94625 0.00251 0.00000 0.01828 0.01820 1.96445 A14 1.90594 -0.00043 0.00000 -0.00108 -0.00096 1.90497 A15 1.91211 0.00086 0.00000 0.01574 0.01575 1.92786 A16 1.90954 -0.00119 0.00000 -0.01299 -0.01304 1.89650 A17 1.91814 -0.00164 0.00000 -0.00891 -0.00924 1.90891 A18 1.87024 -0.00021 0.00000 -0.01228 -0.01242 1.85782 A19 1.94050 -0.00037 0.00000 0.00515 0.00511 1.94562 A20 1.89416 -0.00230 0.00000 -0.02219 -0.02222 1.87194 A21 1.93349 0.00449 0.00000 0.03023 0.03017 1.96366 A22 1.84108 0.00072 0.00000 -0.00986 -0.00994 1.83115 A23 1.96709 -0.00283 0.00000 -0.00914 -0.00944 1.95765 A24 1.88294 0.00006 0.00000 0.00266 0.00279 1.88573 A25 2.05620 -0.00175 0.00000 -0.00638 -0.00662 2.04958 A26 2.12206 0.00095 0.00000 0.00469 0.00423 2.12629 A27 2.10330 0.00085 0.00000 0.00445 0.00399 2.10729 A28 1.95100 0.00088 0.00000 0.00542 0.00553 1.95653 A29 1.87825 0.00123 0.00000 0.02051 0.02045 1.89869 A30 1.96556 -0.00005 0.00000 0.00479 0.00471 1.97027 A31 1.86668 -0.00175 0.00000 -0.02543 -0.02546 1.84122 A32 1.92922 -0.00096 0.00000 -0.01329 -0.01333 1.91589 A33 1.86765 0.00060 0.00000 0.00747 0.00713 1.87478 A34 1.94055 -0.00268 0.00000 -0.01801 -0.01801 1.92254 A35 1.95398 0.00200 0.00000 0.01256 0.01257 1.96655 A36 1.93753 -0.00041 0.00000 -0.00093 -0.00097 1.93656 A37 1.87902 0.00004 0.00000 -0.00249 -0.00244 1.87658 A38 1.87351 0.00144 0.00000 0.00714 0.00710 1.88061 A39 1.87569 -0.00033 0.00000 0.00213 0.00209 1.87778 A40 1.93865 0.00016 0.00000 -0.00218 -0.00221 1.93644 A41 1.94937 0.00024 0.00000 0.00225 0.00226 1.95163 A42 1.93865 -0.00292 0.00000 -0.01505 -0.01505 1.92359 A43 1.88450 -0.00074 0.00000 -0.00855 -0.00855 1.87595 A44 1.88073 0.00124 0.00000 0.00572 0.00568 1.88641 A45 1.86878 0.00219 0.00000 0.01878 0.01881 1.88758 D1 -0.99372 0.00096 0.00000 0.01509 0.01514 -0.97857 D2 1.13030 0.00011 0.00000 0.00699 0.00702 1.13732 D3 -3.10609 -0.00032 0.00000 -0.00094 -0.00091 -3.10699 D4 1.10991 0.00095 0.00000 0.01659 0.01661 1.12651 D5 -3.04926 0.00010 0.00000 0.00849 0.00848 -3.04078 D6 -1.00246 -0.00033 0.00000 0.00055 0.00056 -1.00191 D7 3.13464 0.00127 0.00000 0.01691 0.01692 -3.13162 D8 -1.02453 0.00042 0.00000 0.00881 0.00879 -1.01573 D9 1.02228 -0.00001 0.00000 0.00087 0.00087 1.02314 D10 0.83909 0.00030 0.00000 0.00095 0.00096 0.84005 D11 2.88378 -0.00057 0.00000 -0.01434 -0.01434 2.86944 D12 -1.34524 0.00092 0.00000 0.01067 0.01072 -1.33452 D13 -1.25832 -0.00004 0.00000 -0.00233 -0.00231 -1.26063 D14 0.78637 -0.00092 0.00000 -0.01762 -0.01761 0.76876 D15 2.84054 0.00058 0.00000 0.00739 0.00745 2.84799 D16 2.99331 0.00089 0.00000 0.01085 0.01081 3.00412 D17 -1.24518 0.00002 0.00000 -0.00444 -0.00449 -1.24967 D18 0.80898 0.00151 0.00000 0.02057 0.02057 0.82955 D19 1.02774 -0.00051 0.00000 -0.02315 -0.02322 1.00453 D20 -1.08465 -0.00034 0.00000 -0.01791 -0.01793 -1.10258 D21 -3.12805 -0.00032 0.00000 -0.01149 -0.01140 -3.13945 D22 -1.10003 -0.00036 0.00000 -0.01903 -0.01909 -1.11912 D23 3.07077 -0.00019 0.00000 -0.01379 -0.01381 3.05695 D24 1.02737 -0.00017 0.00000 -0.00738 -0.00728 1.02009 D25 3.13937 0.00017 0.00000 -0.01000 -0.01006 3.12931 D26 1.02698 0.00034 0.00000 -0.00477 -0.00478 1.02220 D27 -1.01642 0.00035 0.00000 0.00165 0.00176 -1.01466 D28 -0.90970 0.00050 0.00000 0.02096 0.02103 -0.88867 D29 1.10767 -0.00020 0.00000 -0.00118 -0.00106 1.10661 D30 -3.11135 0.00109 0.00000 0.00617 0.00601 -3.10534 D31 1.20059 0.00078 0.00000 0.02272 0.02270 1.22329 D32 -3.06523 0.00008 0.00000 0.00058 0.00061 -3.06461 D33 -1.00106 0.00137 0.00000 0.00793 0.00768 -0.99338 D34 -3.03360 -0.00114 0.00000 -0.00507 -0.00491 -3.03851 D35 -1.01623 -0.00184 0.00000 -0.02720 -0.02700 -1.04323 D36 1.04793 -0.00055 0.00000 -0.01985 -0.01992 1.02801 D37 0.79512 -0.00206 0.00000 -0.02082 -0.02073 0.77439 D38 -2.40751 -0.00108 0.00000 0.03104 0.03112 -2.37639 D39 -1.25478 0.00045 0.00000 0.00864 0.00871 -1.24607 D40 1.82577 0.00143 0.00000 0.06050 0.06057 1.88633 D41 2.97806 0.00144 0.00000 0.01634 0.01626 2.99432 D42 -0.22457 0.00242 0.00000 0.06821 0.06811 -0.15646 D43 1.06939 0.00048 0.00000 0.01246 0.01244 1.08183 D44 -3.10873 -0.00020 0.00000 0.00159 0.00157 -3.10716 D45 -1.02364 0.00075 0.00000 0.01672 0.01666 -1.00698 D46 -1.11736 -0.00038 0.00000 -0.01102 -0.01104 -1.12840 D47 0.98770 -0.00106 0.00000 -0.02189 -0.02191 0.96579 D48 3.07279 -0.00011 0.00000 -0.00676 -0.00681 3.06597 D49 3.14037 0.00030 0.00000 0.00452 0.00460 -3.13822 D50 -1.03776 -0.00038 0.00000 -0.00635 -0.00627 -1.04403 D51 1.04733 0.00057 0.00000 0.00878 0.00883 1.05615 D52 -0.75772 0.00087 0.00000 0.00713 0.00709 -0.75062 D53 -2.80937 -0.00004 0.00000 -0.00519 -0.00506 -2.81442 D54 1.44659 0.00074 0.00000 0.00730 0.00719 1.45378 D55 2.44423 -0.00010 0.00000 -0.04417 -0.04418 2.40005 D56 0.39258 -0.00102 0.00000 -0.05648 -0.05633 0.33625 D57 -1.63465 -0.00024 0.00000 -0.04399 -0.04409 -1.67873 D58 -0.98227 -0.00055 0.00000 -0.01994 -0.01993 -1.00220 D59 1.12026 -0.00099 0.00000 -0.02702 -0.02706 1.09321 D60 -3.06673 -0.00032 0.00000 -0.01643 -0.01644 -3.08317 D61 3.10477 -0.00092 0.00000 -0.02036 -0.02037 3.08440 D62 -1.07589 -0.00136 0.00000 -0.02744 -0.02750 -1.10338 D63 1.02031 -0.00070 0.00000 -0.01685 -0.01689 1.00342 D64 1.07814 0.00132 0.00000 0.01262 0.01269 1.09083 D65 -3.10251 0.00088 0.00000 0.00554 0.00556 -3.09695 D66 -1.00632 0.00154 0.00000 0.01613 0.01617 -0.99014 Item Value Threshold Converged? Maximum Force 0.014810 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.081200 0.001800 NO RMS Displacement 0.021555 0.001200 NO Predicted change in Energy=-4.772821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006454 -0.004720 0.004588 2 6 0 -0.010811 -0.014744 1.535123 3 6 0 1.420957 0.000368 2.075905 4 6 0 2.227820 1.215071 1.578395 5 6 0 2.144379 1.357983 0.058531 6 6 0 0.771907 1.186656 -0.590196 7 1 0 0.971300 0.984972 -1.647329 8 6 0 -0.008666 2.509401 -0.513200 9 1 0 -0.968508 2.410716 -1.026785 10 1 0 -0.215773 2.817310 0.515171 11 1 0 0.545332 3.318759 -0.995017 12 8 0 3.121146 1.607113 -0.614701 13 1 0 1.737702 2.117267 1.975156 14 6 0 3.671699 1.202445 2.077768 15 1 0 4.205518 0.324196 1.707224 16 1 0 4.222550 2.084151 1.747768 17 1 0 3.693263 1.176642 3.170698 18 1 0 1.934777 -0.915786 1.759496 19 1 0 1.416633 -0.009015 3.170339 20 1 0 -0.556327 0.854818 1.918910 21 1 0 -0.545140 -0.897557 1.900832 22 1 0 0.454317 -0.936822 -0.344855 23 1 0 -1.029959 -0.005282 -0.385478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530574 0.000000 3 C 2.515528 1.530567 0.000000 4 C 2.992781 2.554562 1.540794 0.000000 5 C 2.546753 2.951195 2.536978 1.528847 0.000000 6 C 1.542397 2.563785 2.989421 2.612140 1.527704 7 H 2.159704 3.477352 3.877384 3.469450 2.103619 8 C 2.566887 3.250683 3.878470 3.324444 2.507637 9 H 2.797071 3.655600 4.598478 4.293371 3.460668 10 H 2.875476 3.017092 3.612470 3.109464 2.812201 11 H 3.514141 4.221747 4.605323 3.725415 2.740722 12 O 3.572590 4.130535 3.565337 2.400291 1.212180 13 H 3.380539 2.792204 2.142835 1.100724 2.101273 14 C 4.391370 3.916235 2.551633 1.527848 2.536575 15 H 4.554982 4.233430 2.827467 2.172912 2.834642 16 H 5.028572 4.729898 3.506958 2.182416 2.774822 17 H 5.010766 4.220743 2.783086 2.164355 3.481021 18 H 2.770942 2.155814 1.097025 2.158524 2.847322 19 H 3.470905 2.170614 1.094483 2.165801 3.475867 20 H 2.169284 1.095910 2.159719 2.827933 3.317830 21 H 2.164043 1.094810 2.168515 3.500924 3.964221 22 H 1.096920 2.144968 2.769981 3.387454 2.878396 23 H 1.095315 2.174272 3.473532 3.994894 3.483110 6 7 8 9 10 6 C 0.000000 7 H 1.094515 0.000000 8 C 1.537816 2.137865 0.000000 9 H 2.172090 2.486096 1.093071 0.000000 10 H 2.203721 3.072949 1.093274 1.763393 0.000000 11 H 2.181990 2.460390 1.092759 1.765577 1.763917 12 O 2.386693 2.464796 3.258857 4.188180 3.725080 13 H 2.894794 3.871933 3.065206 4.052324 2.537259 14 C 3.940441 4.606061 4.686826 5.712240 4.490205 15 H 4.220386 4.706359 5.240682 6.212802 5.213869 16 H 4.263627 4.827578 4.816223 5.895072 4.664283 17 H 4.762221 5.537076 5.389957 6.393270 5.002418 18 H 3.360593 4.018411 4.546870 5.220923 4.484331 19 H 3.998366 4.939257 4.684267 5.399985 4.207468 20 H 2.858310 3.881835 2.992112 3.356758 2.436767 21 H 3.504822 4.293361 4.209835 4.437887 3.978539 22 H 2.161068 2.378446 3.481256 3.700738 3.909242 23 H 2.170103 2.564743 2.717164 2.500419 3.072636 11 12 13 14 15 11 H 0.000000 12 O 3.115957 0.000000 13 H 3.418663 2.980190 0.000000 14 C 4.867747 2.777814 2.141909 0.000000 15 H 5.446693 2.865846 3.062190 1.092514 0.000000 16 H 4.750690 2.649890 2.495450 1.090753 1.760504 17 H 5.643697 3.852515 2.477563 1.093448 1.769414 18 H 5.239205 3.661872 3.047091 2.757735 2.587770 19 H 5.402170 4.454634 2.460208 2.783284 3.166957 20 H 3.971854 4.528679 2.619067 4.245266 4.795992 21 H 5.229951 5.103227 3.782335 4.714133 4.909065 22 H 4.305922 3.695457 4.044378 4.560385 4.457881 23 H 3.728582 4.459151 4.211621 5.443507 5.647847 16 17 18 19 20 16 H 0.000000 17 H 1.768742 0.000000 18 H 3.772754 3.076040 0.000000 19 H 3.778654 2.566870 1.755331 0.000000 20 H 4.937431 4.441797 3.060400 2.490955 0.000000 21 H 5.625379 4.886607 2.484008 2.499943 1.752504 22 H 5.263548 5.226530 2.573033 3.760780 3.058758 23 H 6.041963 6.029275 3.770887 4.316209 2.504855 21 22 23 21 H 0.000000 22 H 2.458366 0.000000 23 H 2.501683 1.752852 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578824 0.766826 -0.724626 2 6 0 0.820358 1.818574 0.088524 3 6 0 -0.690138 1.601805 -0.030000 4 6 0 -1.123225 0.196033 0.428569 5 6 0 -0.291887 -0.894228 -0.247877 6 6 0 1.218524 -0.679574 -0.328267 7 1 0 1.568882 -1.357699 -1.112714 8 6 0 1.877487 -1.120442 0.989413 9 1 0 2.963947 -1.024077 0.917843 10 1 0 1.549784 -0.523684 1.844830 11 1 0 1.649564 -2.166233 1.209630 12 8 0 -0.799749 -1.898708 -0.697850 13 1 0 -0.881841 0.113096 1.499292 14 6 0 -2.624033 -0.036918 0.262347 15 1 0 -2.915994 0.031685 -0.788196 16 1 0 -2.923701 -1.022070 0.622093 17 1 0 -3.187326 0.715568 0.821000 18 1 0 -0.992299 1.738525 -1.075692 19 1 0 -1.231479 2.355713 0.550057 20 1 0 1.115732 1.769015 1.142714 21 1 0 1.087902 2.822105 -0.257820 22 1 0 1.338862 0.912109 -1.785072 23 1 0 2.660502 0.913154 -0.633656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651880 1.5793731 1.0793896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2433064132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.46D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999934 0.000769 0.000144 0.011421 Ang= 1.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637420384 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186982 -0.001654518 0.000583813 2 6 0.000123063 0.000943858 0.000288237 3 6 -0.001583828 -0.001580423 -0.000438125 4 6 0.001880532 0.002942728 0.001607974 5 6 0.000792129 -0.003542109 -0.000302067 6 6 -0.000950081 -0.000373485 -0.002498630 7 1 0.000223196 0.000559487 0.001087974 8 6 -0.001256122 0.002906988 0.000832232 9 1 0.000218301 -0.000361996 -0.000013074 10 1 0.000042636 -0.000738000 -0.000410722 11 1 0.000129777 -0.000750902 0.000178762 12 8 -0.000073702 0.000374443 -0.000121409 13 1 -0.000866826 -0.000505758 -0.000120893 14 6 0.000655828 0.000401104 0.001184166 15 1 -0.000037020 0.000277348 -0.000188820 16 1 -0.000801732 -0.000605201 -0.000620347 17 1 -0.000300008 -0.000323964 -0.000345368 18 1 0.000125700 -0.000025748 0.000388696 19 1 0.000632752 0.000468612 -0.000539179 20 1 -0.000090293 -0.000319020 -0.000008807 21 1 0.000729421 0.000480008 -0.000321065 22 1 -0.000078249 0.000742327 -0.000097753 23 1 0.000671506 0.000684220 -0.000125595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542109 RMS 0.000985105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377368 RMS 0.000385242 Search for a local minimum. Step number 2 out of a maximum of 138 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= -4.77D-03 DEPred=-4.77D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1445D-01 Trust test= 9.99D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00283 0.00460 0.00467 0.00558 Eigenvalues --- 0.00719 0.02156 0.02569 0.03467 0.03964 Eigenvalues --- 0.04379 0.04433 0.04610 0.04835 0.05194 Eigenvalues --- 0.05293 0.05378 0.05527 0.05542 0.05594 Eigenvalues --- 0.05958 0.06381 0.07267 0.07985 0.08250 Eigenvalues --- 0.08375 0.09153 0.11700 0.13194 0.14872 Eigenvalues --- 0.15872 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.17145 0.18873 0.20418 0.24997 Eigenvalues --- 0.26981 0.27916 0.28115 0.28555 0.28760 Eigenvalues --- 0.28818 0.29559 0.29744 0.31126 0.31805 Eigenvalues --- 0.31873 0.31901 0.31919 0.31940 0.32010 Eigenvalues --- 0.32044 0.32068 0.32112 0.32119 0.32146 Eigenvalues --- 0.32237 0.32409 0.99823 RFO step: Lambda=-5.25966927D-04 EMin= 2.66299550D-03 Quartic linear search produced a step of 0.03880. Iteration 1 RMS(Cart)= 0.03197718 RMS(Int)= 0.00053493 Iteration 2 RMS(Cart)= 0.00095641 RMS(Int)= 0.00023014 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00023014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89237 0.00004 -0.00024 0.00289 0.00261 2.89497 R2 2.91471 -0.00039 0.00038 -0.00085 -0.00048 2.91423 R3 2.07288 -0.00063 -0.00143 -0.00286 -0.00430 2.06858 R4 2.06984 -0.00058 -0.00154 -0.00276 -0.00430 2.06555 R5 2.89235 -0.00037 -0.00024 0.00087 0.00059 2.89294 R6 2.07097 -0.00021 -0.00145 -0.00150 -0.00295 2.06802 R7 2.06889 -0.00085 -0.00164 -0.00370 -0.00534 2.06355 R8 2.91168 0.00037 0.00028 0.00137 0.00165 2.91333 R9 2.07308 -0.00003 -0.00136 -0.00087 -0.00224 2.07084 R10 2.06827 -0.00055 -0.00162 -0.00269 -0.00431 2.06396 R11 2.88910 0.00068 0.00035 -0.00029 0.00011 2.88922 R12 2.08007 -0.00007 -0.00120 -0.00091 -0.00211 2.07795 R13 2.88721 -0.00044 -0.00073 -0.00201 -0.00274 2.88448 R14 2.88694 0.00077 0.00028 0.00042 0.00074 2.88769 R15 2.29069 0.00008 0.00014 0.00017 0.00031 2.29100 R16 2.06833 -0.00111 -0.00174 -0.00462 -0.00636 2.06197 R17 2.90605 0.00138 0.00010 0.00501 0.00511 2.91116 R18 2.06560 -0.00015 -0.00160 -0.00140 -0.00300 2.06260 R19 2.06599 -0.00060 -0.00147 -0.00277 -0.00423 2.06176 R20 2.06502 -0.00057 -0.00162 -0.00276 -0.00438 2.06064 R21 2.06455 -0.00018 -0.00160 -0.00147 -0.00307 2.06148 R22 2.06123 -0.00071 -0.00174 -0.00326 -0.00500 2.05622 R23 2.06632 -0.00034 -0.00153 -0.00198 -0.00351 2.06281 A1 1.97372 -0.00016 0.00027 -0.00207 -0.00210 1.97162 A2 1.89040 0.00028 0.00002 0.00589 0.00599 1.89639 A3 1.93205 0.00038 0.00039 0.00173 0.00218 1.93423 A4 1.89814 -0.00012 -0.00010 -0.00163 -0.00167 1.89648 A5 1.91200 -0.00047 -0.00043 -0.00656 -0.00687 1.90514 A6 1.85317 0.00011 -0.00018 0.00309 0.00284 1.85601 A7 1.92899 0.00053 0.00000 0.00798 0.00776 1.93675 A8 1.92454 -0.00016 0.00001 -0.00093 -0.00091 1.92363 A9 1.91846 -0.00011 0.00020 -0.00204 -0.00173 1.91673 A10 1.91142 0.00002 -0.00026 -0.00017 -0.00040 1.91102 A11 1.92462 -0.00041 0.00039 -0.00421 -0.00373 1.92090 A12 1.85448 0.00011 -0.00035 -0.00104 -0.00144 1.85304 A13 1.96445 -0.00011 0.00071 -0.00223 -0.00183 1.96262 A14 1.90497 0.00020 -0.00004 0.00559 0.00565 1.91063 A15 1.92786 0.00043 0.00061 0.00302 0.00368 1.93154 A16 1.89650 0.00012 -0.00051 0.00235 0.00189 1.89839 A17 1.90891 -0.00055 -0.00036 -0.00749 -0.00772 1.90118 A18 1.85782 -0.00010 -0.00048 -0.00112 -0.00167 1.85615 A19 1.94562 -0.00057 0.00020 -0.01524 -0.01520 1.93042 A20 1.87194 -0.00027 -0.00086 -0.00454 -0.00547 1.86647 A21 1.96366 0.00039 0.00117 0.00600 0.00728 1.97094 A22 1.83115 0.00013 -0.00039 0.00216 0.00173 1.83287 A23 1.95765 0.00013 -0.00037 0.00359 0.00327 1.96092 A24 1.88573 0.00017 0.00011 0.00822 0.00830 1.89403 A25 2.04958 0.00022 -0.00026 -0.00896 -0.01076 2.03882 A26 2.12629 0.00005 0.00016 0.00472 0.00344 2.12973 A27 2.10729 -0.00027 0.00015 0.00342 0.00214 2.10942 A28 1.95653 -0.00036 0.00021 -0.01366 -0.01360 1.94293 A29 1.89869 0.00034 0.00079 0.01001 0.01083 1.90952 A30 1.97027 -0.00019 0.00018 -0.00156 -0.00140 1.96887 A31 1.84122 -0.00016 -0.00099 -0.00063 -0.00155 1.83967 A32 1.91589 0.00030 -0.00052 0.00093 0.00042 1.91631 A33 1.87478 0.00009 0.00028 0.00601 0.00622 1.88100 A34 1.92254 -0.00037 -0.00070 -0.00312 -0.00382 1.91872 A35 1.96655 -0.00048 0.00049 -0.00298 -0.00249 1.96406 A36 1.93656 -0.00052 -0.00004 -0.00288 -0.00292 1.93364 A37 1.87658 0.00036 -0.00009 0.00135 0.00125 1.87783 A38 1.88061 0.00048 0.00028 0.00352 0.00379 1.88440 A39 1.87778 0.00061 0.00008 0.00466 0.00474 1.88252 A40 1.93644 0.00009 -0.00009 -0.00050 -0.00060 1.93584 A41 1.95163 -0.00103 0.00009 -0.00725 -0.00717 1.94446 A42 1.92359 -0.00011 -0.00058 0.00065 0.00007 1.92366 A43 1.87595 0.00018 -0.00033 -0.00206 -0.00241 1.87354 A44 1.88641 0.00013 0.00022 0.00220 0.00242 1.88883 A45 1.88758 0.00079 0.00073 0.00739 0.00812 1.89571 D1 -0.97857 -0.00029 0.00059 0.01356 0.01423 -0.96434 D2 1.13732 -0.00002 0.00027 0.01799 0.01827 1.15558 D3 -3.10699 -0.00005 -0.00004 0.01494 0.01495 -3.09205 D4 1.12651 -0.00035 0.00064 0.01426 0.01493 1.14145 D5 -3.04078 -0.00008 0.00033 0.01869 0.01896 -3.02182 D6 -1.00191 -0.00011 0.00002 0.01564 0.01565 -0.98626 D7 -3.13162 0.00015 0.00066 0.02236 0.02311 -3.10851 D8 -1.01573 0.00042 0.00034 0.02679 0.02714 -0.98859 D9 1.02314 0.00039 0.00003 0.02374 0.02382 1.04696 D10 0.84005 0.00009 0.00004 0.02060 0.02068 0.86072 D11 2.86944 -0.00011 -0.00056 0.01812 0.01752 2.88696 D12 -1.33452 0.00011 0.00042 0.03141 0.03182 -1.30271 D13 -1.26063 -0.00008 -0.00009 0.01562 0.01561 -1.24502 D14 0.76876 -0.00028 -0.00068 0.01314 0.01245 0.78122 D15 2.84799 -0.00005 0.00029 0.02644 0.02675 2.87474 D16 3.00412 0.00011 0.00042 0.01642 0.01688 3.02100 D17 -1.24967 -0.00008 -0.00017 0.01395 0.01372 -1.23595 D18 0.82955 0.00014 0.00080 0.02724 0.02802 0.85757 D19 1.00453 0.00025 -0.00090 -0.01255 -0.01355 0.99098 D20 -1.10258 0.00002 -0.00070 -0.01792 -0.01865 -1.12123 D21 -3.13945 -0.00022 -0.00044 -0.02161 -0.02214 3.12160 D22 -1.11912 0.00009 -0.00074 -0.01644 -0.01720 -1.13632 D23 3.05695 -0.00013 -0.00054 -0.02181 -0.02230 3.03465 D24 1.02009 -0.00038 -0.00028 -0.02550 -0.02579 0.99430 D25 3.12931 0.00018 -0.00039 -0.01262 -0.01306 3.11625 D26 1.02220 -0.00004 -0.00019 -0.01799 -0.01817 1.00404 D27 -1.01466 -0.00029 0.00007 -0.02168 -0.02166 -1.03632 D28 -0.88867 -0.00001 0.00082 -0.02238 -0.02159 -0.91026 D29 1.10661 -0.00030 -0.00004 -0.03030 -0.03033 1.07628 D30 -3.10534 -0.00004 0.00023 -0.01963 -0.01942 -3.12476 D31 1.22329 0.00026 0.00088 -0.01517 -0.01434 1.20895 D32 -3.06461 -0.00004 0.00002 -0.02309 -0.02308 -3.08770 D33 -0.99338 0.00023 0.00030 -0.01242 -0.01217 -1.00555 D34 -3.03851 -0.00009 -0.00019 -0.01928 -0.01949 -3.05799 D35 -1.04323 -0.00039 -0.00105 -0.02721 -0.02823 -1.07145 D36 1.02801 -0.00012 -0.00077 -0.01654 -0.01731 1.01069 D37 0.77439 0.00047 -0.00080 0.06618 0.06527 0.83966 D38 -2.37639 -0.00039 0.00121 -0.03544 -0.03428 -2.41068 D39 -1.24607 0.00099 0.00034 0.07771 0.07801 -1.16806 D40 1.88633 0.00014 0.00235 -0.02391 -0.02155 1.86479 D41 2.99432 0.00064 0.00063 0.06480 0.06537 3.05969 D42 -0.15646 -0.00022 0.00264 -0.03683 -0.03418 -0.19064 D43 1.08183 0.00008 0.00048 0.00115 0.00157 1.08340 D44 -3.10716 -0.00033 0.00006 -0.00668 -0.00667 -3.11383 D45 -1.00698 -0.00008 0.00065 -0.00170 -0.00111 -1.00809 D46 -1.12840 0.00042 -0.00043 0.01397 0.01358 -1.11482 D47 0.96579 0.00002 -0.00085 0.00614 0.00534 0.97113 D48 3.06597 0.00027 -0.00026 0.01112 0.01090 3.07687 D49 -3.13822 0.00009 0.00018 0.00441 0.00459 -3.13364 D50 -1.04403 -0.00032 -0.00024 -0.00342 -0.00365 -1.04768 D51 1.05615 -0.00007 0.00034 0.00156 0.00191 1.05806 D52 -0.75062 -0.00063 0.00028 -0.06584 -0.06548 -0.81611 D53 -2.81442 -0.00075 -0.00020 -0.07023 -0.07034 -2.88476 D54 1.45378 -0.00091 0.00028 -0.07734 -0.07696 1.37681 D55 2.40005 0.00021 -0.00171 0.03461 0.03283 2.43288 D56 0.33625 0.00010 -0.00219 0.03022 0.02797 0.36423 D57 -1.67873 -0.00007 -0.00171 0.02310 0.02135 -1.65738 D58 -1.00220 -0.00028 -0.00077 -0.03432 -0.03516 -1.03735 D59 1.09321 -0.00040 -0.00105 -0.03676 -0.03786 1.05534 D60 -3.08317 -0.00031 -0.00064 -0.03487 -0.03557 -3.11874 D61 3.08440 0.00010 -0.00079 -0.01586 -0.01659 3.06781 D62 -1.10338 -0.00003 -0.00107 -0.01829 -0.01930 -1.12268 D63 1.00342 0.00006 -0.00066 -0.01641 -0.01701 0.98642 D64 1.09083 0.00009 0.00049 -0.01881 -0.01832 1.07251 D65 -3.09695 -0.00003 0.00022 -0.02124 -0.02103 -3.11798 D66 -0.99014 0.00006 0.00063 -0.01936 -0.01874 -1.00888 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.129508 0.001800 NO RMS Displacement 0.032359 0.001200 NO Predicted change in Energy=-2.827008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015636 -0.012550 -0.004551 2 6 0 -0.011997 -0.023131 1.527362 3 6 0 1.418568 -0.000741 2.071948 4 6 0 2.224464 1.209752 1.560116 5 6 0 2.155064 1.296451 0.035248 6 6 0 0.770747 1.172906 -0.599957 7 1 0 0.953520 0.990827 -1.660168 8 6 0 0.018284 2.511385 -0.475576 9 1 0 -0.940297 2.448962 -0.993806 10 1 0 -0.184642 2.782110 0.561672 11 1 0 0.592329 3.321459 -0.926485 12 8 0 3.126589 1.565335 -0.638267 13 1 0 1.710328 2.112485 1.920489 14 6 0 3.660191 1.230146 2.077963 15 1 0 4.210232 0.352552 1.735438 16 1 0 4.197411 2.107978 1.724720 17 1 0 3.667503 1.232990 3.169526 18 1 0 1.936571 -0.919896 1.775815 19 1 0 1.415173 0.012041 3.164069 20 1 0 -0.563032 0.840233 1.912802 21 1 0 -0.538065 -0.907524 1.892773 22 1 0 0.432448 -0.945046 -0.362215 23 1 0 -1.038088 0.005219 -0.390573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531954 0.000000 3 C 2.523674 1.530879 0.000000 4 C 2.993368 2.553983 1.541666 0.000000 5 C 2.535154 2.943443 2.524536 1.528907 0.000000 6 C 1.542146 2.562943 2.989347 2.603952 1.528097 7 H 2.164970 3.481477 3.889494 3.468927 2.100369 8 C 2.567736 3.230550 3.842064 3.271929 2.510544 9 H 2.809389 3.650928 4.578661 4.251337 3.459551 10 H 2.856449 2.971825 3.549011 3.045159 2.821086 11 H 3.512151 4.191999 4.550855 3.647788 2.732714 12 O 3.572800 4.130847 3.565837 2.402739 1.212346 13 H 3.346716 2.771608 2.138642 1.099606 2.101865 14 C 4.403733 3.919034 2.557341 1.526399 2.538206 15 H 4.584629 4.244013 2.833980 2.169978 2.829365 16 H 5.023623 4.722255 3.505600 2.174034 2.772016 17 H 5.019129 4.220576 2.790068 2.161736 3.480690 18 H 2.793581 2.159359 1.095840 2.159816 2.826572 19 H 3.476777 2.171834 1.092202 2.159196 3.462177 20 H 2.168669 1.094350 2.158542 2.833913 3.334875 21 H 2.161886 1.091981 2.163971 3.496438 3.944724 22 H 1.094647 2.148944 2.790931 3.398505 2.854767 23 H 1.093040 2.175349 3.478391 3.987522 3.470565 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 C 1.540518 2.142434 0.000000 9 H 2.170508 2.481278 1.091483 0.000000 10 H 2.202654 3.072569 1.091034 1.761111 0.000000 11 H 2.180535 2.469939 1.090442 1.764858 1.763289 12 O 2.388610 2.469124 3.253158 4.176933 3.726210 13 H 2.849257 3.827791 2.960280 3.953750 2.426044 14 C 3.939977 4.621360 4.628782 5.664430 4.414801 15 H 4.237582 4.748022 5.207837 6.194485 5.157072 16 H 4.245056 4.819577 4.740162 5.822602 4.583614 17 H 4.754346 5.545295 5.313931 6.328012 4.903029 18 H 3.373908 4.052559 4.530152 5.224593 4.436050 19 H 3.991339 4.944129 4.630879 5.364210 4.123732 20 H 2.864192 3.884421 2.972378 3.343457 2.395750 21 H 3.500697 4.295573 4.196135 4.445237 3.938292 22 H 2.157937 2.388263 3.483002 3.715189 3.889224 23 H 2.163150 2.559257 2.721032 2.518994 3.057166 11 12 13 14 15 11 H 0.000000 12 O 3.096695 0.000000 13 H 3.288890 2.975298 0.000000 14 C 4.776199 2.788367 2.145993 0.000000 15 H 5.384186 2.877429 3.062863 1.090889 0.000000 16 H 4.636597 2.650439 2.494780 1.088106 1.755506 17 H 5.531339 3.860354 2.482769 1.091591 1.768144 18 H 5.205622 3.663374 3.044249 2.772154 2.605818 19 H 5.325594 4.449655 2.458755 2.775520 3.157418 20 H 3.943715 4.543900 2.605158 4.244399 4.801389 21 H 5.206756 5.094201 3.765169 4.714794 4.915167 22 H 4.306626 3.692779 4.023955 4.593937 4.511714 23 H 3.734020 4.454194 4.163576 5.446829 5.673220 16 17 18 19 20 16 H 0.000000 17 H 1.770275 0.000000 18 H 3.779157 3.094103 0.000000 19 H 3.769022 2.561979 1.751460 0.000000 20 H 4.929946 4.430693 3.060201 2.482915 0.000000 21 H 5.616603 4.888629 2.477429 2.505381 1.748051 22 H 5.277424 5.261428 2.614229 3.783709 3.058416 23 H 6.025488 6.026966 3.794426 4.319030 2.495689 21 22 23 21 H 0.000000 22 H 2.455255 0.000000 23 H 2.509341 1.751081 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610094 0.725021 -0.722057 2 6 0 0.863772 1.799059 0.075646 3 6 0 -0.651411 1.613600 -0.040182 4 6 0 -1.110098 0.215025 0.418432 5 6 0 -0.309833 -0.874654 -0.295524 6 6 0 1.209059 -0.709240 -0.321708 7 1 0 1.563904 -1.409771 -1.079302 8 6 0 1.804195 -1.139757 1.032421 9 1 0 2.893943 -1.093866 0.991433 10 1 0 1.477946 -0.500965 1.854529 11 1 0 1.519446 -2.164736 1.272006 12 8 0 -0.833151 -1.881788 -0.721670 13 1 0 -0.837032 0.120173 1.479361 14 6 0 -2.616820 0.010119 0.285406 15 1 0 -2.929988 0.088402 -0.756629 16 1 0 -2.916874 -0.973382 0.641313 17 1 0 -3.152757 0.767337 0.860700 18 1 0 -0.958992 1.761699 -1.081492 19 1 0 -1.178274 2.369342 0.546481 20 1 0 1.157017 1.759694 1.129240 21 1 0 1.148183 2.790706 -0.282361 22 1 0 1.393529 0.865209 -1.785870 23 1 0 2.691406 0.839429 -0.610654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609912 1.5833005 1.0894583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7909978645 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.50D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999932 0.001998 0.003159 0.011056 Ang= 1.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637255818 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0045 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 0.000037111 0.000219670 0.000098211 2 6 0.000892180 0.000788490 -0.000407785 3 6 -0.000371544 -0.000304424 -0.000398888 4 6 0.001372529 -0.002699259 -0.000381181 5 6 -0.001475455 0.011230794 0.001048802 6 6 0.000618177 -0.002952349 0.000916762 7 1 -0.000419543 -0.000133092 -0.001032627 8 6 0.000459584 0.000048270 0.000290399 9 1 -0.000602603 -0.000297482 -0.000553806 10 1 -0.000121606 -0.000137743 0.000383613 11 1 0.000494119 0.000541405 -0.000439105 12 8 0.000779130 -0.004230665 -0.000397150 13 1 -0.000143565 0.000140515 -0.000563450 14 6 -0.001082163 -0.000271369 0.000304609 15 1 0.000449022 -0.000755748 -0.000248439 16 1 0.000405412 0.000890246 -0.000461538 17 1 0.000123692 -0.000030226 0.000719454 18 1 0.000269025 -0.000614079 -0.000148498 19 1 -0.000308715 -0.000171546 0.001047507 20 1 -0.000367241 0.000447709 0.000220869 21 1 -0.000338604 -0.000937912 0.000184356 22 1 0.000321223 -0.000596840 -0.000206952 23 1 -0.000990166 -0.000174368 0.000024837 ------------------------------------------------------------------- Cartesian Forces: Max 0.011230794 RMS 0.001621587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524041 RMS 0.000516002 Search for a local minimum. Step number 3 out of a maximum of 138 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= 1.65D-04 DEPred=-2.83D-04 R=-5.82D-01 Trust test=-5.82D-01 RLast= 2.41D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00264 0.00267 0.00421 0.00470 0.00574 Eigenvalues --- 0.01668 0.02202 0.03320 0.03492 0.03920 Eigenvalues --- 0.04377 0.04498 0.04627 0.04838 0.05112 Eigenvalues --- 0.05308 0.05396 0.05528 0.05575 0.05582 Eigenvalues --- 0.05964 0.06394 0.07295 0.08059 0.08192 Eigenvalues --- 0.08343 0.09090 0.11633 0.12996 0.14641 Eigenvalues --- 0.15317 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16065 0.17066 0.18747 0.20460 0.24749 Eigenvalues --- 0.25581 0.27112 0.28002 0.28400 0.28751 Eigenvalues --- 0.28960 0.29410 0.29719 0.30915 0.31805 Eigenvalues --- 0.31885 0.31911 0.31929 0.31953 0.32009 Eigenvalues --- 0.32042 0.32056 0.32113 0.32114 0.32148 Eigenvalues --- 0.32201 0.32453 0.99803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.49900475D-04. DidBck=T Rises=T En-DIIS coefs: 0.44215 0.55785 Iteration 1 RMS(Cart)= 0.01440356 RMS(Int)= 0.00056372 Iteration 2 RMS(Cart)= 0.00048307 RMS(Int)= 0.00017000 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89497 -0.00010 -0.00145 0.00088 -0.00075 2.89422 R2 2.91423 0.00059 0.00027 0.00025 0.00051 2.91475 R3 2.06858 0.00071 0.00240 -0.00413 -0.00173 2.06685 R4 2.06555 0.00091 0.00240 -0.00390 -0.00150 2.06404 R5 2.89294 -0.00012 -0.00033 -0.00143 -0.00196 2.89099 R6 2.06802 0.00062 0.00164 -0.00276 -0.00111 2.06691 R7 2.06355 0.00098 0.00298 -0.00499 -0.00201 2.06154 R8 2.91333 0.00102 -0.00092 0.00320 0.00227 2.91559 R9 2.07084 0.00068 0.00125 -0.00188 -0.00063 2.07021 R10 2.06396 0.00105 0.00241 -0.00377 -0.00136 2.06260 R11 2.88922 0.00021 -0.00006 0.00228 0.00239 2.89161 R12 2.07795 -0.00000 0.00118 -0.00254 -0.00136 2.07659 R13 2.88448 0.00001 0.00153 -0.00314 -0.00161 2.88286 R14 2.88769 0.00063 -0.00041 0.00359 0.00338 2.89106 R15 2.29100 -0.00009 -0.00017 0.00033 0.00016 2.29116 R16 2.06197 0.00095 0.00355 -0.00616 -0.00261 2.05936 R17 2.91116 -0.00000 -0.00285 0.00566 0.00281 2.91397 R18 2.06260 0.00081 0.00167 -0.00261 -0.00093 2.06167 R19 2.06176 0.00035 0.00236 -0.00450 -0.00214 2.05962 R20 2.06064 0.00084 0.00244 -0.00409 -0.00165 2.05899 R21 2.06148 0.00091 0.00171 -0.00256 -0.00085 2.06063 R22 2.05622 0.00107 0.00279 -0.00453 -0.00174 2.05448 R23 2.06281 0.00072 0.00196 -0.00327 -0.00131 2.06150 A1 1.97162 0.00018 0.00117 -0.00100 0.00032 1.97194 A2 1.89639 -0.00019 -0.00334 0.00523 0.00193 1.89833 A3 1.93423 -0.00018 -0.00122 0.00204 0.00071 1.93494 A4 1.89648 -0.00003 0.00093 -0.00232 -0.00146 1.89502 A5 1.90514 0.00017 0.00383 -0.00667 -0.00286 1.90228 A6 1.85601 0.00004 -0.00159 0.00297 0.00141 1.85742 A7 1.93675 -0.00007 -0.00433 0.00506 0.00086 1.93761 A8 1.92363 0.00009 0.00051 0.00130 0.00176 1.92539 A9 1.91673 -0.00011 0.00097 -0.00303 -0.00210 1.91462 A10 1.91102 0.00018 0.00022 0.00192 0.00208 1.91311 A11 1.92090 -0.00012 0.00208 -0.00490 -0.00285 1.91805 A12 1.85304 0.00004 0.00080 -0.00063 0.00020 1.85324 A13 1.96262 0.00010 0.00102 -0.00091 0.00022 1.96284 A14 1.91063 -0.00011 -0.00315 0.00537 0.00225 1.91288 A15 1.93154 -0.00020 -0.00205 0.00346 0.00131 1.93286 A16 1.89839 0.00001 -0.00105 0.00226 0.00116 1.89956 A17 1.90118 0.00019 0.00431 -0.00810 -0.00382 1.89737 A18 1.85615 0.00001 0.00093 -0.00220 -0.00124 1.85491 A19 1.93042 0.00027 0.00848 -0.00927 -0.00040 1.93002 A20 1.86647 0.00021 0.00305 -0.00546 -0.00240 1.86407 A21 1.97094 -0.00052 -0.00406 0.00535 0.00110 1.97204 A22 1.83287 -0.00052 -0.00096 -0.00200 -0.00292 1.82995 A23 1.96092 0.00036 -0.00182 0.00275 0.00069 1.96161 A24 1.89403 0.00018 -0.00463 0.00812 0.00357 1.89760 A25 2.03882 -0.00004 0.00600 -0.00172 0.00447 2.04328 A26 2.12973 0.00011 -0.00192 0.00378 0.00068 2.13041 A27 2.10942 0.00019 -0.00119 0.00242 0.00005 2.10947 A28 1.94293 0.00029 0.00758 -0.00667 0.00126 1.94419 A29 1.90952 -0.00031 -0.00604 0.00746 0.00135 1.91087 A30 1.96887 0.00032 0.00078 -0.00099 -0.00031 1.96856 A31 1.83967 0.00033 0.00087 -0.00245 -0.00176 1.83791 A32 1.91631 -0.00046 -0.00023 -0.00067 -0.00094 1.91537 A33 1.88100 -0.00019 -0.00347 0.00366 0.00030 1.88130 A34 1.91872 -0.00041 0.00213 -0.00557 -0.00344 1.91528 A35 1.96406 -0.00013 0.00139 -0.00286 -0.00147 1.96259 A36 1.93364 -0.00004 0.00163 -0.00322 -0.00159 1.93205 A37 1.87783 0.00024 -0.00070 0.00176 0.00106 1.87889 A38 1.88440 0.00016 -0.00211 0.00437 0.00225 1.88665 A39 1.88252 0.00020 -0.00265 0.00616 0.00351 1.88603 A40 1.93584 0.00001 0.00033 -0.00069 -0.00035 1.93549 A41 1.94446 -0.00027 0.00400 -0.00859 -0.00459 1.93988 A42 1.92366 0.00022 -0.00004 0.00056 0.00052 1.92418 A43 1.87354 0.00009 0.00134 -0.00265 -0.00130 1.87224 A44 1.88883 -0.00009 -0.00135 0.00255 0.00120 1.89003 A45 1.89571 0.00004 -0.00453 0.00925 0.00472 1.90043 D1 -0.96434 -0.00014 -0.00794 0.00535 -0.00257 -0.96691 D2 1.15558 0.00009 -0.01019 0.01202 0.00183 1.15741 D3 -3.09205 0.00012 -0.00834 0.01022 0.00186 -3.09019 D4 1.14145 -0.00020 -0.00833 0.00540 -0.00287 1.13858 D5 -3.02182 0.00004 -0.01058 0.01207 0.00154 -3.02028 D6 -0.98626 0.00007 -0.00873 0.01028 0.00157 -0.98470 D7 -3.10851 -0.00036 -0.01289 0.01326 0.00040 -3.10811 D8 -0.98859 -0.00013 -0.01514 0.01993 0.00480 -0.98379 D9 1.04696 -0.00009 -0.01329 0.01813 0.00483 1.05180 D10 0.86072 -0.00038 -0.01153 0.00453 -0.00687 0.85386 D11 2.88696 0.00001 -0.00977 0.00216 -0.00746 2.87949 D12 -1.30271 -0.00023 -0.01775 0.01129 -0.00635 -1.30906 D13 -1.24502 -0.00023 -0.00871 0.00017 -0.00850 -1.25352 D14 0.78122 0.00016 -0.00695 -0.00219 -0.00910 0.77212 D15 2.87474 -0.00009 -0.01492 0.00693 -0.00799 2.86675 D16 3.02100 -0.00036 -0.00942 0.00151 -0.00785 3.01316 D17 -1.23595 0.00003 -0.00765 -0.00085 -0.00844 -1.24439 D18 0.85757 -0.00022 -0.01563 0.00828 -0.00734 0.85024 D19 0.99098 0.00011 0.00756 -0.00278 0.00477 0.99575 D20 -1.12123 0.00011 0.01040 -0.00878 0.00157 -1.11966 D21 3.12160 0.00029 0.01235 -0.01137 0.00095 3.12255 D22 -1.13632 -0.00007 0.00959 -0.00902 0.00058 -1.13574 D23 3.03465 -0.00007 0.01244 -0.01502 -0.00262 3.03204 D24 0.99430 0.00010 0.01439 -0.01761 -0.00324 0.99106 D25 3.11625 -0.00015 0.00729 -0.00656 0.00077 3.11702 D26 1.00404 -0.00015 0.01014 -0.01256 -0.00243 1.00161 D27 -1.03632 0.00002 0.01208 -0.01515 -0.00305 -1.03937 D28 -0.91026 0.00029 0.01204 -0.00874 0.00310 -0.90716 D29 1.07628 -0.00007 0.01692 -0.01870 -0.00185 1.07443 D30 -3.12476 -0.00000 0.01083 -0.00913 0.00163 -3.12313 D31 1.20895 0.00023 0.00800 -0.00099 0.00690 1.21585 D32 -3.08770 -0.00013 0.01288 -0.01095 0.00196 -3.08574 D33 -1.00555 -0.00007 0.00679 -0.00137 0.00543 -1.00012 D34 -3.05799 0.00034 0.01087 -0.00675 0.00400 -3.05400 D35 -1.07145 -0.00002 0.01575 -0.01671 -0.00095 -1.07240 D36 1.01069 0.00005 0.00966 -0.00713 0.00253 1.01322 D37 0.83966 -0.00111 -0.03641 0.02526 -0.01104 0.82862 D38 -2.41068 0.00152 0.01913 0.07188 0.09113 -2.31955 D39 -1.16806 -0.00121 -0.04352 0.03709 -0.00647 -1.17454 D40 1.86479 0.00143 0.01202 0.08370 0.09569 1.96048 D41 3.05969 -0.00130 -0.03647 0.02713 -0.00934 3.05035 D42 -0.19064 0.00134 0.01907 0.07375 0.09282 -0.09782 D43 1.08340 0.00008 -0.00088 0.00309 0.00232 1.08572 D44 -3.11383 0.00002 0.00372 -0.00639 -0.00257 -3.11640 D45 -1.00809 0.00004 0.00062 -0.00002 0.00070 -1.00738 D46 -1.11482 -0.00017 -0.00758 0.00906 0.00139 -1.11343 D47 0.97113 -0.00023 -0.00298 -0.00042 -0.00349 0.96764 D48 3.07687 -0.00020 -0.00608 0.00595 -0.00022 3.07665 D49 -3.13364 0.00015 -0.00256 0.00493 0.00236 -3.13127 D50 -1.04768 0.00009 0.00204 -0.00455 -0.00252 -1.05020 D51 1.05806 0.00012 -0.00106 0.00182 0.00075 1.05881 D52 -0.81611 0.00112 0.03653 -0.02419 0.01229 -0.80382 D53 -2.88476 0.00114 0.03924 -0.02814 0.01106 -2.87370 D54 1.37681 0.00140 0.04293 -0.03079 0.01210 1.38891 D55 2.43288 -0.00149 -0.01831 -0.07032 -0.08861 2.34427 D56 0.36423 -0.00146 -0.01561 -0.07427 -0.08984 0.27439 D57 -1.65738 -0.00120 -0.01191 -0.07692 -0.08880 -1.74618 D58 -1.03735 0.00015 0.01961 -0.03384 -0.01409 -1.05144 D59 1.05534 0.00008 0.02112 -0.03732 -0.01605 1.03929 D60 -3.11874 0.00023 0.01984 -0.03368 -0.01369 -3.13243 D61 3.06781 -0.00012 0.00926 -0.02388 -0.01479 3.05302 D62 -1.12268 -0.00018 0.01077 -0.02736 -0.01675 -1.13944 D63 0.98642 -0.00003 0.00949 -0.02372 -0.01439 0.97203 D64 1.07251 -0.00017 0.01022 -0.02262 -0.01238 1.06013 D65 -3.11798 -0.00023 0.01173 -0.02610 -0.01435 -3.13233 D66 -1.00888 -0.00009 0.01045 -0.02246 -0.01199 -1.02087 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.132909 0.001800 NO RMS Displacement 0.014351 0.001200 NO Predicted change in Energy=-4.487922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014702 -0.008158 -0.003936 2 6 0 -0.008864 -0.021527 1.527550 3 6 0 1.421062 -0.000980 2.070978 4 6 0 2.226178 1.214445 1.566040 5 6 0 2.151854 1.312893 0.040846 6 6 0 0.768495 1.180007 -0.598847 7 1 0 0.957017 0.997986 -1.656638 8 6 0 0.008583 2.516391 -0.478858 9 1 0 -0.940423 2.449838 -1.012916 10 1 0 -0.212114 2.778200 0.555857 11 1 0 0.587190 3.329093 -0.916908 12 8 0 3.137592 1.495002 -0.641166 13 1 0 1.708835 2.112318 1.931730 14 6 0 3.662311 1.233113 2.080298 15 1 0 4.212776 0.360039 1.728461 16 1 0 4.193799 2.113499 1.727579 17 1 0 3.672808 1.227744 3.171132 18 1 0 1.940742 -0.918115 1.772758 19 1 0 1.419754 0.008837 3.162414 20 1 0 -0.561988 0.837975 1.916941 21 1 0 -0.530898 -0.908397 1.889557 22 1 0 0.434329 -0.937559 -0.365637 23 1 0 -1.036675 0.011300 -0.388892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531556 0.000000 3 C 2.523240 1.529845 0.000000 4 C 2.996853 2.554315 1.542866 0.000000 5 C 2.537941 2.942732 2.526214 1.530174 0.000000 6 C 1.542417 2.563110 2.991411 2.610127 1.529885 7 H 2.165176 3.480142 3.886952 3.470343 2.099584 8 C 2.568937 3.235275 3.851483 3.285483 2.512392 9 H 2.813670 3.664616 4.592768 4.266681 3.459080 10 H 2.848882 2.970516 3.561839 3.067746 2.828552 11 H 3.511842 4.190144 4.551065 3.650075 2.725900 12 O 3.550001 4.111372 3.541210 2.404401 1.212429 13 H 3.348701 2.768961 2.137342 1.098885 2.100188 14 C 4.405134 3.918824 2.558568 1.525545 2.539136 15 H 4.583485 4.243608 2.835723 2.168631 2.829024 16 H 5.021061 4.718127 3.503857 2.169314 2.766872 17 H 5.020582 4.220989 2.791140 2.160841 3.481270 18 H 2.794356 2.159853 1.095508 2.161486 2.832223 19 H 3.476165 2.171324 1.091481 2.156901 3.461317 20 H 2.169155 1.093762 2.158718 2.835266 3.333200 21 H 2.159214 1.090920 2.160200 3.494652 3.943224 22 H 1.093729 2.149348 2.790684 3.401944 2.860010 23 H 1.092245 2.174907 3.477295 3.989427 3.470668 6 7 8 9 10 6 C 0.000000 7 H 1.089768 0.000000 8 C 1.542007 2.142953 0.000000 9 H 2.168945 2.474374 1.090990 0.000000 10 H 2.202079 3.071019 1.089901 1.760484 0.000000 11 H 2.180047 2.473466 1.089568 1.765194 1.763917 12 O 2.390321 2.456240 3.295494 4.204773 3.781533 13 H 2.856092 3.831887 2.977427 3.975353 2.454887 14 C 3.943959 4.619372 4.641747 5.677460 4.440989 15 H 4.236954 4.739815 5.215108 6.199828 5.177080 16 H 4.244570 4.813944 4.748339 5.829551 4.607258 17 H 4.759207 5.543977 5.330064 6.346784 4.933173 18 H 3.376506 4.049682 4.538595 5.234902 4.447289 19 H 3.992851 4.941235 4.640915 5.381663 4.138417 20 H 2.866420 3.886316 2.980350 3.365320 2.395711 21 H 3.498858 4.292282 4.198762 4.457555 3.933367 22 H 2.156418 2.384580 3.481932 3.712596 3.882512 23 H 2.160693 2.560379 2.715905 2.518956 3.037793 11 12 13 14 15 11 H 0.000000 12 O 3.153486 0.000000 13 H 3.294445 3.007029 0.000000 14 C 4.778362 2.783933 2.147357 0.000000 15 H 5.381276 2.838890 3.062927 1.090440 0.000000 16 H 4.634502 2.666283 2.493335 1.087185 1.753564 17 H 5.536134 3.858951 2.485111 1.090897 1.767987 18 H 5.206264 3.616990 3.043448 2.772392 2.607255 19 H 5.325235 4.430223 2.454135 2.774687 3.159199 20 H 3.944233 4.545602 2.603998 4.245883 4.802325 21 H 5.204103 5.063468 3.760705 4.712266 4.912975 22 H 4.304833 3.647041 4.025421 4.595029 4.510618 23 H 3.731420 4.437288 4.163819 5.447035 5.671114 16 17 18 19 20 16 H 0.000000 17 H 1.771959 0.000000 18 H 3.777432 3.091959 0.000000 19 H 3.766122 2.561653 1.749803 0.000000 20 H 4.927507 4.433781 3.060768 2.483138 0.000000 21 H 5.610780 4.886377 2.474417 2.503303 1.746864 22 H 5.274858 5.261656 2.615798 3.783368 3.058649 23 H 6.021341 6.027664 3.794938 4.318080 2.495112 21 22 23 21 H 0.000000 22 H 2.453245 0.000000 23 H 2.508581 1.750635 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601282 0.726261 -0.728135 2 6 0 0.849092 1.801251 0.061974 3 6 0 -0.664103 1.604482 -0.047328 4 6 0 -1.113110 0.208233 0.431542 5 6 0 -0.303678 -0.886185 -0.267386 6 6 0 1.215126 -0.707876 -0.311978 7 1 0 1.565386 -1.412035 -1.066347 8 6 0 1.828242 -1.122859 1.040673 9 1 0 2.916762 -1.081722 0.979919 10 1 0 1.517820 -0.469794 1.856166 11 1 0 1.541846 -2.142462 1.296693 12 8 0 -0.830387 -1.859927 -0.761743 13 1 0 -0.834306 0.131137 1.491670 14 6 0 -2.617507 -0.010227 0.303667 15 1 0 -2.931828 0.048663 -0.738827 16 1 0 -2.903972 -0.992107 0.672203 17 1 0 -3.158778 0.750476 0.867949 18 1 0 -0.977976 1.739274 -1.088219 19 1 0 -1.195268 2.361187 0.532837 20 1 0 1.147333 1.777738 1.114026 21 1 0 1.122734 2.789761 -0.309609 22 1 0 1.379971 0.851921 -1.791843 23 1 0 2.681304 0.848891 -0.620840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0664874 1.5719694 1.0918675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6621772683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.50D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000786 -0.001566 -0.003194 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637631715 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0045 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 0.000958808 0.001100966 0.000346863 2 6 0.001003247 0.000238681 -0.000679374 3 6 0.000188603 0.000371600 -0.001163574 4 6 -0.000309103 0.001162465 -0.001462518 5 6 0.000460201 -0.002382745 -0.000133208 6 6 0.000811306 0.002200462 0.002762552 7 1 -0.000151236 -0.000358986 -0.001641398 8 6 0.000206385 -0.001953106 -0.000356863 9 1 -0.000968522 0.000209024 -0.000664765 10 1 -0.000163614 0.000264716 0.001033380 11 1 0.000508994 0.001206701 -0.000618448 12 8 -0.000149903 0.000136250 0.000279591 13 1 -0.000187484 0.000491080 0.000749612 14 6 -0.001613604 -0.000670696 -0.000465111 15 1 0.000526823 -0.000938496 -0.000316624 16 1 0.001073973 0.001468645 -0.000169501 17 1 0.000231670 0.000218713 0.001070329 18 1 0.000283685 -0.000660605 -0.000489227 19 1 -0.000424139 -0.000121196 0.001508368 20 1 -0.000408084 0.000789743 0.000269515 21 1 -0.000883144 -0.001435234 0.000482304 22 1 0.000463636 -0.001094754 -0.000196602 23 1 -0.001458497 -0.000243229 -0.000145301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762552 RMS 0.000935132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770468 RMS 0.000464759 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.76D-04 DEPred=-4.49D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.2426D-01 6.9405D-01 Trust test= 8.38D-01 RLast= 2.31D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00266 0.00267 0.00383 0.00470 0.00570 Eigenvalues --- 0.01722 0.02211 0.03452 0.03534 0.04024 Eigenvalues --- 0.04394 0.04488 0.04716 0.04850 0.05311 Eigenvalues --- 0.05385 0.05489 0.05525 0.05588 0.05614 Eigenvalues --- 0.05973 0.06574 0.07300 0.08068 0.08301 Eigenvalues --- 0.08511 0.09110 0.11647 0.13051 0.14786 Eigenvalues --- 0.15863 0.16000 0.16000 0.16016 0.16023 Eigenvalues --- 0.16137 0.17076 0.18783 0.20395 0.25012 Eigenvalues --- 0.26815 0.27222 0.27995 0.28430 0.28745 Eigenvalues --- 0.28925 0.29691 0.29729 0.31723 0.31806 Eigenvalues --- 0.31882 0.31912 0.31935 0.31977 0.32012 Eigenvalues --- 0.32033 0.32086 0.32099 0.32123 0.32150 Eigenvalues --- 0.32230 0.35570 0.99813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.19519788D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18659 0.01111 -0.19770 Iteration 1 RMS(Cart)= 0.00750180 RMS(Int)= 0.00004274 Iteration 2 RMS(Cart)= 0.00005056 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 -0.00028 0.00038 -0.00003 0.00038 2.89460 R2 2.91475 0.00042 0.00000 0.00097 0.00097 2.91572 R3 2.06685 0.00119 -0.00117 0.00413 0.00296 2.06980 R4 2.06404 0.00141 -0.00113 0.00464 0.00351 2.06755 R5 2.89099 -0.00009 -0.00025 0.00083 0.00062 2.89160 R6 2.06691 0.00092 -0.00079 0.00323 0.00244 2.06935 R7 2.06154 0.00175 -0.00143 0.00568 0.00425 2.06579 R8 2.91559 0.00050 0.00075 0.00064 0.00139 2.91698 R9 2.07021 0.00082 -0.00056 0.00281 0.00225 2.07246 R10 2.06260 0.00151 -0.00111 0.00488 0.00377 2.06637 R11 2.89161 -0.00048 0.00047 -0.00245 -0.00202 2.88959 R12 2.07659 0.00074 -0.00067 0.00260 0.00193 2.07852 R13 2.88286 0.00025 -0.00084 0.00155 0.00071 2.88357 R14 2.89106 -0.00015 0.00078 -0.00181 -0.00107 2.88999 R15 2.29116 -0.00026 0.00009 -0.00031 -0.00022 2.29094 R16 2.05936 0.00163 -0.00174 0.00571 0.00396 2.06333 R17 2.91397 -0.00007 0.00153 -0.00147 0.00007 2.91404 R18 2.06167 0.00116 -0.00077 0.00379 0.00303 2.06470 R19 2.05962 0.00108 -0.00124 0.00391 0.00267 2.06228 R20 2.05899 0.00142 -0.00117 0.00470 0.00353 2.06251 R21 2.06063 0.00112 -0.00077 0.00372 0.00295 2.06359 R22 2.05448 0.00177 -0.00131 0.00564 0.00432 2.05880 R23 2.06150 0.00107 -0.00094 0.00371 0.00277 2.06427 A1 1.97194 0.00025 -0.00036 0.00107 0.00066 1.97260 A2 1.89833 -0.00021 0.00155 -0.00304 -0.00149 1.89683 A3 1.93494 -0.00034 0.00056 -0.00252 -0.00193 1.93301 A4 1.89502 0.00001 -0.00060 0.00074 0.00016 1.89517 A5 1.90228 0.00024 -0.00189 0.00451 0.00263 1.90491 A6 1.85742 0.00004 0.00083 -0.00086 -0.00006 1.85737 A7 1.93761 -0.00029 0.00170 -0.00091 0.00073 1.93835 A8 1.92539 0.00006 0.00015 -0.00070 -0.00055 1.92484 A9 1.91462 0.00003 -0.00073 0.00012 -0.00060 1.91403 A10 1.91311 0.00008 0.00031 -0.00074 -0.00042 1.91269 A11 1.91805 0.00015 -0.00127 0.00170 0.00045 1.91850 A12 1.85324 -0.00001 -0.00025 0.00061 0.00036 1.85360 A13 1.96284 0.00018 -0.00032 0.00001 -0.00037 1.96247 A14 1.91288 -0.00008 0.00154 -0.00241 -0.00087 1.91201 A15 1.93286 -0.00038 0.00097 -0.00293 -0.00193 1.93092 A16 1.89956 -0.00013 0.00059 -0.00078 -0.00018 1.89938 A17 1.89737 0.00028 -0.00224 0.00454 0.00232 1.89969 A18 1.85491 0.00013 -0.00056 0.00173 0.00115 1.85606 A19 1.93002 -0.00023 -0.00308 -0.00188 -0.00507 1.92495 A20 1.86407 0.00012 -0.00153 0.00270 0.00116 1.86523 A21 1.97204 -0.00007 0.00164 -0.00266 -0.00097 1.97107 A22 1.82995 0.00035 -0.00020 0.00522 0.00500 1.83495 A23 1.96161 0.00004 0.00077 -0.00045 0.00038 1.96199 A24 1.89760 -0.00017 0.00231 -0.00216 0.00012 1.89772 A25 2.04328 0.00006 -0.00129 -0.00163 -0.00311 2.04017 A26 2.13041 -0.00020 0.00081 0.00018 0.00111 2.13152 A27 2.10947 0.00014 0.00043 0.00143 0.00198 2.11145 A28 1.94419 -0.00029 -0.00245 -0.00049 -0.00303 1.94116 A29 1.91087 -0.00012 0.00239 -0.00492 -0.00251 1.90836 A30 1.96856 -0.00007 -0.00033 0.00090 0.00058 1.96914 A31 1.83791 0.00005 -0.00064 0.00218 0.00158 1.83949 A32 1.91537 0.00063 -0.00009 0.00525 0.00517 1.92054 A33 1.88130 -0.00020 0.00128 -0.00301 -0.00176 1.87954 A34 1.91528 0.00028 -0.00140 0.00244 0.00104 1.91632 A35 1.96259 -0.00013 -0.00077 0.00005 -0.00071 1.96187 A36 1.93205 0.00031 -0.00087 0.00197 0.00109 1.93314 A37 1.87889 -0.00004 0.00045 -0.00024 0.00020 1.87909 A38 1.88665 -0.00034 0.00117 -0.00280 -0.00164 1.88501 A39 1.88603 -0.00011 0.00159 -0.00166 -0.00007 1.88596 A40 1.93549 -0.00011 -0.00018 -0.00001 -0.00020 1.93528 A41 1.93988 0.00046 -0.00227 0.00379 0.00151 1.94138 A42 1.92418 0.00020 0.00011 0.00069 0.00080 1.92499 A43 1.87224 -0.00008 -0.00072 0.00099 0.00026 1.87250 A44 1.89003 -0.00005 0.00070 -0.00094 -0.00024 1.88979 A45 1.90043 -0.00045 0.00249 -0.00473 -0.00224 1.89819 D1 -0.96691 0.00008 0.00233 0.00410 0.00644 -0.96047 D2 1.15741 0.00002 0.00395 0.00208 0.00603 1.16344 D3 -3.09019 0.00006 0.00330 0.00248 0.00579 -3.08440 D4 1.13858 0.00011 0.00242 0.00362 0.00603 1.14461 D5 -3.02028 0.00005 0.00404 0.00160 0.00562 -3.01467 D6 -0.98470 0.00009 0.00339 0.00200 0.00538 -0.97932 D7 -3.10811 -0.00016 0.00464 -0.00068 0.00397 -3.10415 D8 -0.98379 -0.00022 0.00626 -0.00271 0.00356 -0.98023 D9 1.05180 -0.00018 0.00561 -0.00230 0.00332 1.05512 D10 0.85386 0.00023 0.00281 -0.00006 0.00272 0.85658 D11 2.87949 0.00005 0.00207 -0.00068 0.00136 2.88085 D12 -1.30906 -0.00033 0.00510 -0.00730 -0.00221 -1.31127 D13 -1.25352 0.00032 0.00150 0.00257 0.00407 -1.24945 D14 0.77212 0.00014 0.00076 0.00195 0.00271 0.77483 D15 2.86675 -0.00024 0.00380 -0.00467 -0.00086 2.86588 D16 3.01316 0.00014 0.00187 0.00078 0.00264 3.01579 D17 -1.24439 -0.00004 0.00114 0.00016 0.00128 -1.24311 D18 0.85024 -0.00043 0.00417 -0.00646 -0.00230 0.84794 D19 0.99575 -0.00012 -0.00179 -0.00110 -0.00290 0.99285 D20 -1.11966 -0.00001 -0.00339 0.00157 -0.00182 -1.12148 D21 3.12255 0.00010 -0.00420 0.00265 -0.00155 3.12099 D22 -1.13574 -0.00005 -0.00329 0.00088 -0.00241 -1.13815 D23 3.03204 0.00005 -0.00490 0.00356 -0.00133 3.03071 D24 0.99106 0.00017 -0.00570 0.00464 -0.00107 0.99000 D25 3.11702 -0.00017 -0.00244 -0.00041 -0.00286 3.11416 D26 1.00161 -0.00007 -0.00404 0.00226 -0.00178 0.99983 D27 -1.03937 0.00005 -0.00485 0.00334 -0.00152 -1.04088 D28 -0.90716 -0.00024 -0.00369 -0.00552 -0.00916 -0.91633 D29 1.07443 0.00012 -0.00634 0.00116 -0.00516 1.06927 D30 -3.12313 -0.00005 -0.00354 -0.00130 -0.00482 -3.12795 D31 1.21585 -0.00031 -0.00155 -0.00910 -0.01063 1.20522 D32 -3.08574 0.00005 -0.00420 -0.00243 -0.00663 -3.09237 D33 -1.00012 -0.00013 -0.00139 -0.00488 -0.00628 -1.00640 D34 -3.05400 -0.00008 -0.00311 -0.00503 -0.00811 -3.06210 D35 -1.07240 0.00028 -0.00576 0.00165 -0.00411 -1.07651 D36 1.01322 0.00011 -0.00295 -0.00081 -0.00376 1.00946 D37 0.82862 0.00046 0.01084 0.00859 0.01939 0.84802 D38 -2.31955 0.00010 0.01023 0.00617 0.01637 -2.30318 D39 -1.17454 0.00024 0.01421 0.00352 0.01774 -1.15679 D40 1.96048 -0.00012 0.01360 0.00110 0.01472 1.97519 D41 3.05035 0.00022 0.01118 0.00318 0.01435 3.06470 D42 -0.09782 -0.00015 0.01056 0.00076 0.01132 -0.08650 D43 1.08572 -0.00016 0.00074 -0.00404 -0.00333 1.08239 D44 -3.11640 -0.00003 -0.00180 -0.00032 -0.00214 -3.11854 D45 -1.00738 -0.00015 -0.00009 -0.00331 -0.00343 -1.01081 D46 -1.11343 0.00018 0.00294 0.00105 0.00402 -1.10941 D47 0.96764 0.00031 0.00040 0.00477 0.00521 0.97285 D48 3.07665 0.00019 0.00211 0.00179 0.00393 3.08058 D49 -3.13127 -0.00016 0.00135 -0.00374 -0.00239 -3.13367 D50 -1.05020 -0.00003 -0.00119 -0.00002 -0.00121 -1.05141 D51 1.05881 -0.00015 0.00052 -0.00301 -0.00249 1.05632 D52 -0.80382 -0.00045 -0.01065 -0.00590 -0.01654 -0.82036 D53 -2.87370 -0.00018 -0.01184 -0.00106 -0.01289 -2.88659 D54 1.38891 -0.00027 -0.01296 -0.00121 -0.01416 1.37476 D55 2.34427 -0.00009 -0.01004 -0.00351 -0.01355 2.33072 D56 0.27439 0.00018 -0.01123 0.00134 -0.00990 0.26449 D57 -1.74618 0.00009 -0.01235 0.00119 -0.01117 -1.75735 D58 -1.05144 0.00009 -0.00958 0.00406 -0.00556 -1.05699 D59 1.03929 0.00014 -0.01048 0.00545 -0.00506 1.03423 D60 -3.13243 0.00014 -0.00959 0.00475 -0.00487 -3.13730 D61 3.05302 0.00003 -0.00604 0.00005 -0.00596 3.04706 D62 -1.13944 0.00009 -0.00694 0.00144 -0.00547 -1.14490 D63 0.97203 0.00009 -0.00605 0.00074 -0.00527 0.96675 D64 1.06013 -0.00024 -0.00593 -0.00360 -0.00953 1.05059 D65 -3.13233 -0.00019 -0.00683 -0.00220 -0.00904 -3.14137 D66 -1.02087 -0.00019 -0.00594 -0.00290 -0.00884 -1.02971 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.052370 0.001800 NO RMS Displacement 0.007517 0.001200 NO Predicted change in Energy=-5.988114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017117 -0.006776 -0.004349 2 6 0 -0.007843 -0.025439 1.527268 3 6 0 1.423115 -0.002092 2.068779 4 6 0 2.224702 1.216287 1.563102 5 6 0 2.154014 1.301656 0.038016 6 6 0 0.768509 1.181035 -0.598099 7 1 0 0.951498 0.999380 -1.659083 8 6 0 0.012440 2.519397 -0.475443 9 1 0 -0.936270 2.459180 -1.014033 10 1 0 -0.211033 2.777456 0.561105 11 1 0 0.595247 3.334105 -0.908818 12 8 0 3.141881 1.467289 -0.644906 13 1 0 1.703064 2.114266 1.925478 14 6 0 3.659732 1.240566 2.081300 15 1 0 4.213700 0.365757 1.734460 16 1 0 4.192332 2.122444 1.726930 17 1 0 3.668148 1.240448 3.173631 18 1 0 1.944554 -0.918615 1.767388 19 1 0 1.421253 0.005490 3.162227 20 1 0 -0.563341 0.832305 1.920769 21 1 0 -0.527919 -0.916950 1.887472 22 1 0 0.429414 -0.937972 -0.369247 23 1 0 -1.042418 0.014727 -0.385604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531759 0.000000 3 C 2.524312 1.530171 0.000000 4 C 2.996420 2.554883 1.543599 0.000000 5 C 2.535271 2.941544 2.521502 1.529108 0.000000 6 C 1.542932 2.564271 2.990073 2.606248 1.529319 7 H 2.165343 3.481871 3.888744 3.471393 2.101799 8 C 2.569893 3.238434 3.849803 3.278393 2.516520 9 H 2.818730 3.673352 4.596552 4.263584 3.463600 10 H 2.847681 2.971696 3.559411 3.061707 2.836380 11 H 3.514903 4.193420 4.547710 3.640146 2.730769 12 O 3.544354 4.106987 3.532326 2.404063 1.212311 13 H 3.343961 2.768414 2.139597 1.099904 2.103854 14 C 4.407382 3.919290 2.558674 1.525920 2.538883 15 H 4.589341 4.244689 2.834510 2.169995 2.827744 16 H 5.024974 4.721731 3.507004 2.172448 2.771437 17 H 5.023575 4.222073 2.793703 2.162852 3.482590 18 H 2.796186 2.160388 1.096699 2.162873 2.822092 19 H 3.477968 2.171720 1.093475 2.160731 3.460878 20 H 2.169907 1.095055 2.159660 2.836996 3.339021 21 H 2.160630 1.093168 2.162491 3.497547 3.941505 22 H 1.095293 2.149576 2.794152 3.405563 2.855879 23 H 1.094102 2.175094 3.478956 3.989395 3.471717 6 7 8 9 10 6 C 0.000000 7 H 1.091866 0.000000 8 C 1.542043 2.143195 0.000000 9 H 2.170927 2.471998 1.092591 0.000000 10 H 2.202684 3.072827 1.091314 1.763045 0.000000 11 H 2.182265 2.478055 1.091434 1.766949 1.766527 12 O 2.391031 2.458713 3.305911 4.213243 3.796450 13 H 2.848290 3.828433 2.964248 3.965574 2.442356 14 C 3.942321 4.624193 4.634121 5.673565 4.433491 15 H 4.239676 4.749691 5.212717 6.201518 5.174100 16 H 4.244358 4.819685 4.741257 5.824846 4.601936 17 H 4.757876 5.549183 5.321246 6.342121 4.922980 18 H 3.374484 4.050379 4.536880 5.238792 4.445516 19 H 3.993498 4.945050 4.640811 5.386989 4.136906 20 H 2.870562 3.890757 2.986575 3.376219 2.399254 21 H 3.501474 4.294071 4.205215 4.470316 3.938058 22 H 2.158135 2.385285 3.484042 3.717725 3.883315 23 H 2.164459 2.562615 2.719222 2.526171 3.036467 11 12 13 14 15 11 H 0.000000 12 O 3.168595 0.000000 13 H 3.278491 3.015900 0.000000 14 C 4.766002 2.784201 2.148530 0.000000 15 H 5.375055 2.832588 3.065463 1.092003 0.000000 16 H 4.621073 2.675497 2.497187 1.089472 1.756834 17 H 5.522003 3.861301 2.486563 1.092364 1.770290 18 H 5.202724 3.597957 3.046584 2.775327 2.607626 19 H 5.323098 4.426249 2.460873 2.775717 3.156908 20 H 3.950682 4.551325 2.603850 4.245797 4.803384 21 H 5.210778 5.056181 3.763907 4.714750 4.914437 22 H 4.309209 3.635759 4.025432 4.602843 4.521738 23 H 3.738178 4.436838 4.157744 5.449634 5.678439 16 17 18 19 20 16 H 0.000000 17 H 1.773592 0.000000 18 H 3.781822 3.099975 0.000000 19 H 3.771001 2.563940 1.753108 0.000000 20 H 4.931375 4.431901 3.062480 2.482631 0.000000 21 H 5.616445 4.890353 2.475388 2.505028 1.749930 22 H 5.283906 5.271328 2.619396 3.787502 3.060003 23 H 6.025602 6.029924 3.798487 4.319359 2.493452 21 22 23 21 H 0.000000 22 H 2.451470 0.000000 23 H 2.509901 1.753337 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604905 0.720359 -0.726089 2 6 0 0.851781 1.800588 0.056339 3 6 0 -0.661751 1.602809 -0.051030 4 6 0 -1.109621 0.207700 0.434542 5 6 0 -0.305654 -0.883503 -0.273330 6 6 0 1.213651 -0.711954 -0.306520 7 1 0 1.568809 -1.418936 -1.058990 8 6 0 1.821816 -1.125391 1.048878 9 1 0 2.912368 -1.093403 0.990316 10 1 0 1.514326 -0.465086 1.861536 11 1 0 1.527762 -2.143400 1.310446 12 8 0 -0.835753 -1.849233 -0.779354 13 1 0 -0.825252 0.132123 1.494359 14 6 0 -2.615367 -0.008565 0.314580 15 1 0 -2.935415 0.051375 -0.727747 16 1 0 -2.903616 -0.991473 0.685731 17 1 0 -3.153990 0.753277 0.882683 18 1 0 -0.975708 1.732221 -1.093830 19 1 0 -1.191895 2.364893 0.526780 20 1 0 1.150380 1.784093 1.109768 21 1 0 1.126197 2.788388 -0.323083 22 1 0 1.387207 0.843507 -1.792442 23 1 0 2.686296 0.844030 -0.614920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0657329 1.5694651 1.0942184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.5812898981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.47D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000068 0.000154 0.001036 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637711161 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244919 0.000163781 0.000042776 2 6 0.000134207 0.000022672 -0.000102768 3 6 0.000076651 -0.000144581 -0.000171710 4 6 -0.000045003 0.000909495 -0.000537156 5 6 0.000072560 -0.000843422 -0.000058265 6 6 0.000370718 0.001336745 0.000729095 7 1 -0.000143938 -0.000156322 -0.000359604 8 6 0.000035356 -0.000995077 -0.000131445 9 1 -0.000050648 0.000100146 -0.000098337 10 1 -0.000036439 0.000153389 0.000126875 11 1 -0.000022660 0.000294695 -0.000108008 12 8 -0.000091923 -0.000159376 0.000147660 13 1 0.000079697 -0.000137420 0.000282116 14 6 -0.000514091 -0.000363170 -0.000250112 15 1 0.000055501 -0.000052453 0.000001548 16 1 0.000287175 0.000268893 0.000122264 17 1 0.000109840 0.000142435 0.000143977 18 1 0.000032867 -0.000001370 -0.000144767 19 1 -0.000174535 -0.000085654 0.000226172 20 1 -0.000028405 0.000119370 0.000044040 21 1 -0.000198821 -0.000236572 0.000072277 22 1 0.000072886 -0.000196852 -0.000031775 23 1 -0.000265912 -0.000139352 0.000055149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336745 RMS 0.000319145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389095 RMS 0.000130006 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.94D-05 DEPred=-5.99D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 7.1352D-01 1.9340D-01 Trust test= 1.33D+00 RLast= 6.45D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00234 0.00266 0.00323 0.00473 0.00564 Eigenvalues --- 0.01715 0.02217 0.03437 0.03503 0.04079 Eigenvalues --- 0.04342 0.04474 0.04628 0.04834 0.05219 Eigenvalues --- 0.05327 0.05429 0.05527 0.05548 0.05602 Eigenvalues --- 0.05961 0.06485 0.07283 0.08075 0.08285 Eigenvalues --- 0.08455 0.09016 0.11648 0.12970 0.14766 Eigenvalues --- 0.15650 0.15989 0.16000 0.16009 0.16069 Eigenvalues --- 0.16136 0.16927 0.18892 0.20494 0.25010 Eigenvalues --- 0.26867 0.27370 0.28011 0.28420 0.28754 Eigenvalues --- 0.28969 0.29609 0.29738 0.31703 0.31869 Eigenvalues --- 0.31885 0.31913 0.31934 0.32005 0.32028 Eigenvalues --- 0.32058 0.32087 0.32116 0.32137 0.32221 Eigenvalues --- 0.32364 0.37875 0.99797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.60071845D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17192 -1.01731 -0.12797 -0.02664 Iteration 1 RMS(Cart)= 0.01075674 RMS(Int)= 0.00009805 Iteration 2 RMS(Cart)= 0.00012407 RMS(Int)= 0.00003800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89460 -0.00017 0.00040 -0.00036 0.00006 2.89467 R2 2.91572 0.00019 0.00121 -0.00019 0.00103 2.91675 R3 2.06980 0.00021 0.00308 -0.00222 0.00086 2.07067 R4 2.06755 0.00023 0.00377 -0.00270 0.00106 2.06862 R5 2.89160 -0.00011 0.00044 -0.00057 -0.00013 2.89148 R6 2.06935 0.00012 0.00261 -0.00195 0.00066 2.07002 R7 2.06579 0.00031 0.00452 -0.00315 0.00138 2.06716 R8 2.91698 0.00024 0.00202 0.00007 0.00208 2.91906 R9 2.07246 0.00006 0.00248 -0.00202 0.00046 2.07292 R10 2.06637 0.00022 0.00409 -0.00298 0.00112 2.06749 R11 2.88959 -0.00018 -0.00199 0.00045 -0.00156 2.88803 R12 2.07852 -0.00006 0.00199 -0.00229 -0.00030 2.07821 R13 2.88357 -0.00005 0.00051 -0.00117 -0.00066 2.88291 R14 2.88999 -0.00012 -0.00071 -0.00011 -0.00084 2.88916 R15 2.29094 -0.00018 -0.00023 -0.00007 -0.00030 2.29064 R16 2.06333 0.00035 0.00407 -0.00271 0.00136 2.06469 R17 2.91404 -0.00036 0.00065 -0.00166 -0.00101 2.91303 R18 2.06470 0.00009 0.00332 -0.00274 0.00059 2.06528 R19 2.06228 0.00017 0.00268 -0.00211 0.00058 2.06286 R20 2.06251 0.00025 0.00376 -0.00259 0.00117 2.06368 R21 2.06359 0.00007 0.00325 -0.00276 0.00049 2.06407 R22 2.05880 0.00032 0.00466 -0.00314 0.00152 2.06032 R23 2.06427 0.00014 0.00295 -0.00224 0.00071 2.06498 A1 1.97260 0.00016 0.00077 -0.00063 0.00008 1.97268 A2 1.89683 -0.00009 -0.00129 0.00123 -0.00005 1.89678 A3 1.93301 -0.00015 -0.00210 0.00058 -0.00150 1.93151 A4 1.89517 -0.00002 -0.00009 -0.00040 -0.00047 1.89470 A5 1.90491 0.00007 0.00246 -0.00057 0.00191 1.90682 A6 1.85737 0.00001 0.00023 -0.00019 0.00003 1.85739 A7 1.93835 -0.00017 0.00120 -0.00050 0.00064 1.93899 A8 1.92484 0.00007 -0.00039 0.00046 0.00007 1.92492 A9 1.91403 0.00001 -0.00107 0.00030 -0.00075 1.91328 A10 1.91269 0.00005 -0.00018 -0.00017 -0.00033 1.91235 A11 1.91850 0.00007 -0.00001 0.00027 0.00028 1.91878 A12 1.85360 -0.00002 0.00041 -0.00034 0.00006 1.85366 A13 1.96247 0.00012 -0.00044 -0.00044 -0.00096 1.96151 A14 1.91201 -0.00002 -0.00052 0.00083 0.00032 1.91233 A15 1.93092 -0.00017 -0.00197 0.00084 -0.00109 1.92983 A16 1.89938 -0.00011 0.00002 -0.00096 -0.00093 1.89845 A17 1.89969 0.00012 0.00193 -0.00017 0.00179 1.90148 A18 1.85606 0.00006 0.00111 -0.00012 0.00098 1.85705 A19 1.92495 -0.00015 -0.00641 -0.00166 -0.00816 1.91679 A20 1.86523 0.00005 0.00084 -0.00082 0.00005 1.86527 A21 1.97107 -0.00006 -0.00077 -0.00028 -0.00102 1.97005 A22 1.83495 0.00018 0.00545 0.00196 0.00741 1.84236 A23 1.96199 0.00008 0.00064 0.00044 0.00108 1.96307 A24 1.89772 -0.00009 0.00092 0.00051 0.00139 1.89912 A25 2.04017 0.00008 -0.00324 0.00035 -0.00321 2.03696 A26 2.13152 -0.00011 0.00150 -0.00014 0.00122 2.13274 A27 2.11145 0.00004 0.00238 -0.00022 0.00202 2.11348 A28 1.94116 -0.00019 -0.00372 -0.00197 -0.00576 1.93540 A29 1.90836 -0.00006 -0.00244 -0.00014 -0.00258 1.90579 A30 1.96914 -0.00008 0.00060 -0.00088 -0.00025 1.96889 A31 1.83949 0.00003 0.00154 0.00013 0.00167 1.84116 A32 1.92054 0.00039 0.00592 0.00152 0.00746 1.92800 A33 1.87954 -0.00007 -0.00185 0.00152 -0.00037 1.87917 A34 1.91632 0.00005 0.00059 -0.00104 -0.00046 1.91586 A35 1.96187 0.00011 -0.00113 0.00185 0.00072 1.96259 A36 1.93314 0.00021 0.00095 0.00048 0.00143 1.93457 A37 1.87909 -0.00006 0.00043 -0.00028 0.00015 1.87924 A38 1.88501 -0.00017 -0.00147 -0.00037 -0.00184 1.88317 A39 1.88596 -0.00015 0.00059 -0.00073 -0.00014 1.88582 A40 1.93528 0.00000 -0.00031 0.00073 0.00042 1.93570 A41 1.94138 0.00027 0.00087 0.00022 0.00109 1.94247 A42 1.92499 0.00008 0.00102 -0.00032 0.00070 1.92569 A43 1.87250 -0.00008 0.00004 -0.00048 -0.00044 1.87207 A44 1.88979 -0.00003 -0.00003 0.00031 0.00028 1.89007 A45 1.89819 -0.00025 -0.00167 -0.00048 -0.00215 1.89604 D1 -0.96047 -0.00001 0.00753 -0.00289 0.00464 -0.95583 D2 1.16344 -0.00001 0.00783 -0.00313 0.00470 1.16814 D3 -3.08440 0.00001 0.00747 -0.00311 0.00437 -3.08003 D4 1.14461 0.00002 0.00702 -0.00295 0.00406 1.14866 D5 -3.01467 0.00001 0.00732 -0.00319 0.00412 -3.01055 D6 -0.97932 0.00003 0.00696 -0.00317 0.00379 -0.97553 D7 -3.10415 -0.00011 0.00532 -0.00212 0.00321 -3.10094 D8 -0.98023 -0.00011 0.00563 -0.00236 0.00327 -0.97697 D9 1.05512 -0.00009 0.00527 -0.00234 0.00294 1.05806 D10 0.85658 0.00012 0.00268 0.00304 0.00570 0.86227 D11 2.88085 0.00000 0.00091 0.00198 0.00287 2.88373 D12 -1.31127 -0.00018 -0.00273 0.00323 0.00049 -1.31079 D13 -1.24945 0.00014 0.00387 0.00217 0.00604 -1.24341 D14 0.77483 0.00002 0.00210 0.00111 0.00322 0.77805 D15 2.86588 -0.00016 -0.00153 0.00236 0.00083 2.86672 D16 3.01579 0.00010 0.00233 0.00292 0.00524 3.02103 D17 -1.24311 -0.00002 0.00056 0.00185 0.00241 -1.24070 D18 0.84794 -0.00021 -0.00308 0.00311 0.00002 0.84797 D19 0.99285 -0.00004 -0.00302 0.00199 -0.00105 0.99179 D20 -1.12148 0.00004 -0.00238 0.00292 0.00054 -1.12094 D21 3.12099 0.00008 -0.00226 0.00206 -0.00022 3.12078 D22 -1.13815 -0.00004 -0.00319 0.00186 -0.00135 -1.13950 D23 3.03071 0.00003 -0.00256 0.00279 0.00025 3.03095 D24 0.99000 0.00007 -0.00244 0.00193 -0.00051 0.98949 D25 3.11416 -0.00008 -0.00358 0.00221 -0.00139 3.11277 D26 0.99983 -0.00001 -0.00294 0.00315 0.00020 1.00003 D27 -1.04088 0.00003 -0.00283 0.00229 -0.00055 -1.04143 D28 -0.91633 -0.00009 -0.01083 -0.00130 -0.01210 -0.92842 D29 1.06927 0.00008 -0.00714 -0.00026 -0.00740 1.06187 D30 -3.12795 -0.00003 -0.00591 -0.00034 -0.00625 -3.13420 D31 1.20522 -0.00011 -0.01177 -0.00121 -0.01296 1.19225 D32 -3.09237 0.00005 -0.00808 -0.00017 -0.00827 -3.10064 D33 -1.00640 -0.00005 -0.00685 -0.00025 -0.00712 -1.01352 D34 -3.06210 -0.00004 -0.00940 -0.00196 -0.01133 -3.07343 D35 -1.07651 0.00013 -0.00571 -0.00092 -0.00663 -1.08314 D36 1.00946 0.00002 -0.00448 -0.00100 -0.00548 1.00398 D37 0.84802 0.00019 0.02276 0.00275 0.02547 0.87349 D38 -2.30318 0.00012 0.03236 0.00160 0.03392 -2.26926 D39 -1.15679 0.00010 0.02187 0.00345 0.02534 -1.13146 D40 1.97519 0.00003 0.03147 0.00229 0.03379 2.00898 D41 3.06470 0.00004 0.01711 0.00140 0.01850 3.08320 D42 -0.08650 -0.00003 0.02671 0.00025 0.02696 -0.05954 D43 1.08239 -0.00007 -0.00350 0.00019 -0.00334 1.07905 D44 -3.11854 -0.00000 -0.00309 0.00021 -0.00290 -3.12145 D45 -1.01081 -0.00009 -0.00394 -0.00046 -0.00442 -1.01523 D46 -1.10941 0.00012 0.00529 0.00231 0.00763 -1.10178 D47 0.97285 0.00019 0.00571 0.00233 0.00807 0.98091 D48 3.08058 0.00010 0.00486 0.00166 0.00655 3.08713 D49 -3.13367 -0.00010 -0.00232 -0.00067 -0.00299 -3.13666 D50 -1.05141 -0.00003 -0.00191 -0.00065 -0.00255 -1.05397 D51 1.05632 -0.00011 -0.00275 -0.00132 -0.00407 1.05225 D52 -0.82036 -0.00019 -0.01923 -0.00359 -0.02279 -0.84315 D53 -2.88659 -0.00003 -0.01527 -0.00246 -0.01770 -2.90429 D54 1.37476 -0.00015 -0.01677 -0.00504 -0.02182 1.35294 D55 2.33072 -0.00012 -0.02870 -0.00244 -0.03114 2.29958 D56 0.26449 0.00004 -0.02474 -0.00132 -0.02605 0.23844 D57 -1.75735 -0.00008 -0.02625 -0.00390 -0.03016 -1.78751 D58 -1.05699 0.00003 -0.00962 0.00362 -0.00602 -1.06302 D59 1.03423 0.00006 -0.00942 0.00377 -0.00567 1.02855 D60 -3.13730 0.00008 -0.00877 0.00444 -0.00435 3.14154 D61 3.04706 0.00004 -0.00971 0.00569 -0.00400 3.04306 D62 -1.14490 0.00007 -0.00951 0.00584 -0.00365 -1.14855 D63 0.96675 0.00010 -0.00886 0.00652 -0.00232 0.96443 D64 1.05059 -0.00015 -0.01357 0.00393 -0.00965 1.04095 D65 -3.14137 -0.00012 -0.01337 0.00407 -0.00930 3.13252 D66 -1.02971 -0.00009 -0.01272 0.00475 -0.00797 -1.03768 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.092965 0.001800 NO RMS Displacement 0.010774 0.001200 NO Predicted change in Energy=-2.314931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018679 -0.004746 -0.005769 2 6 0 -0.006147 -0.028116 1.525793 3 6 0 1.425473 -0.002898 2.065277 4 6 0 2.223145 1.219565 1.559907 5 6 0 2.156509 1.287384 0.034586 6 6 0 0.768473 1.183567 -0.597903 7 1 0 0.944950 1.003485 -1.660999 8 6 0 0.015821 2.522638 -0.468833 9 1 0 -0.931792 2.467803 -1.010549 10 1 0 -0.209802 2.775655 0.568814 11 1 0 0.600334 3.339736 -0.896938 12 8 0 3.148222 1.418094 -0.650060 13 1 0 1.695465 2.115389 1.918357 14 6 0 3.655894 1.250299 2.083023 15 1 0 4.214192 0.375616 1.742043 16 1 0 4.188386 2.132772 1.727497 17 1 0 3.661126 1.255969 3.175738 18 1 0 1.949319 -0.917026 1.759920 19 1 0 1.423988 0.001490 3.159334 20 1 0 -0.563161 0.827239 1.923308 21 1 0 -0.523978 -0.922709 1.883791 22 1 0 0.425796 -0.935924 -0.374574 23 1 0 -1.045872 0.018661 -0.383419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531792 0.000000 3 C 2.524839 1.530103 0.000000 4 C 2.996006 2.554919 1.544699 0.000000 5 C 2.530350 2.937910 2.514547 1.528281 0.000000 6 C 1.543476 2.564819 2.988625 2.602596 1.528876 7 H 2.164462 3.482015 3.889582 3.471989 2.103208 8 C 2.569686 3.238110 3.845408 3.268954 2.522266 9 H 2.820789 3.676882 4.595843 4.256638 3.467463 10 H 2.845576 2.969582 3.554418 3.053344 2.846011 11 H 3.516094 4.192835 4.541891 3.628322 2.738898 12 O 3.531125 4.095839 3.515699 2.403983 1.212155 13 H 3.336994 2.764816 2.140473 1.099742 2.108732 14 C 4.409159 3.918596 2.558436 1.525571 2.538824 15 H 4.595294 4.245118 2.832791 2.170182 2.825029 16 H 5.027185 4.722735 3.508399 2.173523 2.776536 17 H 5.025172 4.221384 2.795713 2.163337 3.483058 18 H 2.796950 2.160746 1.096944 2.163333 2.806979 19 H 3.478391 2.171317 1.094066 2.163452 3.457478 20 H 2.170253 1.095406 2.159618 2.837160 3.342994 21 H 2.160653 1.093896 2.163180 3.498703 3.935616 22 H 1.095751 2.149904 2.796921 3.408638 2.847082 23 H 1.094665 2.174467 3.479099 3.988127 3.469817 6 7 8 9 10 6 C 0.000000 7 H 1.092588 0.000000 8 C 1.541511 2.142981 0.000000 9 H 2.170355 2.467685 1.092901 0.000000 10 H 2.202952 3.073452 1.091620 1.763642 0.000000 11 H 2.183290 2.482059 1.092052 1.766518 1.767183 12 O 2.391846 2.459330 3.326378 4.228280 3.821642 13 H 2.838868 3.822486 2.947157 3.950338 2.426368 14 C 3.940688 4.629022 4.623954 5.665630 4.423025 15 H 4.242772 4.760553 5.208070 6.199609 5.168015 16 H 4.243145 4.824632 4.731401 5.815957 4.593463 17 H 4.755318 5.552962 5.308069 6.331543 4.908114 18 H 3.371382 4.049668 4.531781 5.237687 4.440319 19 H 3.992973 4.946623 4.637102 5.387051 4.132318 20 H 2.873451 3.892649 2.988634 3.381546 2.399133 21 H 3.502232 4.293426 4.206737 4.476504 3.937736 22 H 2.158598 2.384474 3.484052 3.719256 3.881983 23 H 2.166762 2.562315 2.721100 2.530731 3.034267 11 12 13 14 15 11 H 0.000000 12 O 3.200841 0.000000 13 H 3.259482 3.032077 0.000000 14 C 4.752090 2.784893 2.149134 0.000000 15 H 5.367513 2.818725 3.066249 1.092260 0.000000 16 H 4.606358 2.691744 2.500276 1.090277 1.757405 17 H 5.504291 3.863429 2.486651 1.092742 1.770984 18 H 5.196025 3.563448 3.047144 2.777425 2.607852 19 H 5.317483 4.414887 2.466230 2.774774 3.151812 20 H 3.952233 4.554744 2.600144 4.243220 4.802074 21 H 5.212002 5.038334 3.762601 4.715187 4.914875 22 H 4.310986 3.609556 4.022451 4.610086 4.533448 23 H 3.742089 4.429439 4.148418 5.450401 5.684477 16 17 18 19 20 16 H 0.000000 17 H 1.773185 0.000000 18 H 3.783614 3.107528 0.000000 19 H 3.772851 2.564912 1.754423 0.000000 20 H 4.931526 4.426849 3.062958 2.481609 0.000000 21 H 5.618430 4.891918 2.476403 2.505140 1.750832 22 H 5.290811 5.279818 2.622507 3.789939 3.060562 23 H 6.026847 6.029458 3.800077 4.318750 2.491545 21 22 23 21 H 0.000000 22 H 2.449991 0.000000 23 H 2.509739 1.754172 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607334 0.711005 -0.726092 2 6 0 0.853555 1.797872 0.046515 3 6 0 -0.659920 1.598517 -0.057739 4 6 0 -1.105578 0.205976 0.440573 5 6 0 -0.307259 -0.881446 -0.277650 6 6 0 1.212757 -0.718275 -0.297392 7 1 0 1.572928 -1.429652 -1.044364 8 6 0 1.815919 -1.122234 1.062486 9 1 0 2.907025 -1.097682 1.004892 10 1 0 1.511479 -0.452507 1.868971 11 1 0 1.516929 -2.136815 1.334166 12 8 0 -0.841817 -1.831398 -0.807894 13 1 0 -0.812887 0.136775 1.498389 14 6 0 -2.612072 -0.008604 0.331952 15 1 0 -2.939893 0.048333 -0.708396 16 1 0 -2.900393 -0.990236 0.708744 17 1 0 -3.146497 0.755093 0.902252 18 1 0 -0.975107 1.717416 -1.101677 19 1 0 -1.189128 2.366563 0.514122 20 1 0 1.152729 1.791644 1.100256 21 1 0 1.127789 2.782630 -0.342914 22 1 0 1.392230 0.826602 -1.794286 23 1 0 2.688917 0.836154 -0.612917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677453 1.5649239 1.0990065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6751899244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000443 -0.000027 0.000892 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637737837 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095401 -0.000161711 0.000029303 2 6 -0.000169176 -0.000181692 0.000047623 3 6 0.000044064 -0.000147787 0.000224145 4 6 -0.000011513 0.000326150 -0.000043800 5 6 -0.000221769 -0.000142527 -0.000000316 6 6 0.000019851 0.000741348 -0.000188565 7 1 0.000002820 -0.000043832 0.000091808 8 6 0.000113502 -0.000545679 -0.000060118 9 1 0.000095264 0.000040717 0.000068491 10 1 0.000011045 0.000124550 -0.000099634 11 1 -0.000101204 0.000009957 0.000071165 12 8 0.000045559 -0.000067519 0.000027362 13 1 0.000145703 -0.000180132 0.000013091 14 6 0.000034170 -0.000120590 -0.000144369 15 1 -0.000065982 0.000129879 0.000066957 16 1 0.000012900 -0.000070810 0.000129551 17 1 0.000014526 0.000060108 -0.000075865 18 1 -0.000045251 0.000125312 0.000002555 19 1 -0.000002275 -0.000012601 -0.000154227 20 1 0.000074996 -0.000064985 -0.000039939 21 1 0.000016573 0.000143091 -0.000021043 22 1 -0.000044305 0.000071870 0.000045002 23 1 0.000125906 -0.000033119 0.000010823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741348 RMS 0.000151040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376456 RMS 0.000068905 Search for a local minimum. Step number 6 out of a maximum of 138 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= -2.67D-05 DEPred=-2.31D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.1352D-01 3.0607D-01 Trust test= 1.15D+00 RLast= 1.02D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00232 0.00266 0.00303 0.00479 0.00559 Eigenvalues --- 0.01680 0.02228 0.03407 0.03520 0.04091 Eigenvalues --- 0.04348 0.04486 0.04598 0.04826 0.05141 Eigenvalues --- 0.05320 0.05417 0.05521 0.05537 0.05600 Eigenvalues --- 0.05947 0.06493 0.07292 0.08081 0.08279 Eigenvalues --- 0.08470 0.08984 0.11632 0.12901 0.14728 Eigenvalues --- 0.15480 0.15988 0.16001 0.16017 0.16080 Eigenvalues --- 0.16114 0.16865 0.18881 0.20338 0.24995 Eigenvalues --- 0.26915 0.27491 0.28004 0.28397 0.28664 Eigenvalues --- 0.28858 0.29651 0.29755 0.31706 0.31830 Eigenvalues --- 0.31885 0.31915 0.31935 0.32008 0.32044 Eigenvalues --- 0.32067 0.32088 0.32116 0.32134 0.32220 Eigenvalues --- 0.32452 0.37188 0.99848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.14105434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53621 -0.88669 0.28851 0.01396 0.04801 Iteration 1 RMS(Cart)= 0.00235384 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89467 0.00001 -0.00018 0.00029 0.00010 2.89477 R2 2.91675 0.00020 0.00020 0.00078 0.00098 2.91773 R3 2.07067 -0.00009 -0.00026 0.00004 -0.00022 2.07045 R4 2.06862 -0.00012 -0.00036 0.00007 -0.00029 2.06833 R5 2.89148 0.00006 -0.00019 0.00055 0.00035 2.89182 R6 2.07002 -0.00011 -0.00029 0.00003 -0.00026 2.06976 R7 2.06716 -0.00013 -0.00037 0.00008 -0.00029 2.06687 R8 2.91906 0.00011 0.00041 0.00056 0.00097 2.92003 R9 2.07292 -0.00012 -0.00039 0.00005 -0.00034 2.07258 R10 2.06749 -0.00016 -0.00043 0.00003 -0.00040 2.06708 R11 2.88803 -0.00001 -0.00028 0.00011 -0.00016 2.88787 R12 2.07821 -0.00021 -0.00065 -0.00018 -0.00083 2.07738 R13 2.88291 -0.00001 -0.00037 0.00027 -0.00010 2.88281 R14 2.88916 -0.00009 -0.00032 -0.00019 -0.00050 2.88866 R15 2.29064 0.00001 -0.00011 0.00010 -0.00000 2.29064 R16 2.06469 -0.00008 -0.00019 0.00005 -0.00014 2.06455 R17 2.91303 -0.00038 -0.00098 -0.00074 -0.00172 2.91131 R18 2.06528 -0.00012 -0.00054 0.00030 -0.00024 2.06504 R19 2.06286 -0.00007 -0.00029 0.00017 -0.00012 2.06274 R20 2.06368 -0.00008 -0.00030 0.00024 -0.00006 2.06362 R21 2.06407 -0.00016 -0.00057 0.00012 -0.00045 2.06362 R22 2.06032 -0.00009 -0.00035 0.00029 -0.00006 2.06026 R23 2.06498 -0.00008 -0.00034 0.00024 -0.00010 2.06488 A1 1.97268 0.00007 -0.00011 0.00012 0.00004 1.97272 A2 1.89678 -0.00005 0.00009 -0.00030 -0.00021 1.89657 A3 1.93151 0.00001 -0.00027 0.00061 0.00032 1.93183 A4 1.89470 0.00001 -0.00014 0.00008 -0.00007 1.89464 A5 1.90682 -0.00004 0.00061 -0.00053 0.00007 1.90690 A6 1.85739 -0.00000 -0.00019 0.00000 -0.00018 1.85721 A7 1.93899 -0.00008 -0.00034 0.00024 -0.00008 1.93891 A8 1.92492 0.00002 0.00017 -0.00050 -0.00033 1.92458 A9 1.91328 0.00003 0.00002 0.00044 0.00045 1.91372 A10 1.91235 0.00002 -0.00014 -0.00033 -0.00048 1.91187 A11 1.91878 0.00003 0.00035 0.00024 0.00058 1.91936 A12 1.85366 -0.00002 -0.00004 -0.00011 -0.00014 1.85352 A13 1.96151 0.00004 -0.00031 0.00032 0.00004 1.96155 A14 1.91233 -0.00002 0.00007 -0.00021 -0.00015 1.91218 A15 1.92983 0.00001 -0.00017 0.00044 0.00026 1.93010 A16 1.89845 -0.00004 -0.00060 -0.00009 -0.00069 1.89776 A17 1.90148 -0.00000 0.00075 -0.00044 0.00030 1.90177 A18 1.85705 0.00001 0.00028 -0.00004 0.00024 1.85729 A19 1.91679 -0.00004 -0.00184 0.00012 -0.00167 1.91512 A20 1.86527 0.00003 0.00003 0.00018 0.00021 1.86548 A21 1.97005 -0.00003 -0.00063 0.00002 -0.00063 1.96942 A22 1.84236 0.00003 0.00232 -0.00009 0.00223 1.84460 A23 1.96307 0.00004 0.00025 -0.00010 0.00012 1.96319 A24 1.89912 -0.00003 0.00008 -0.00012 -0.00003 1.89909 A25 2.03696 0.00010 -0.00039 0.00053 0.00024 2.03720 A26 2.13274 -0.00010 0.00006 -0.00050 -0.00046 2.13228 A27 2.11348 0.00000 0.00029 -0.00004 0.00022 2.11370 A28 1.93540 -0.00010 -0.00145 -0.00100 -0.00241 1.93299 A29 1.90579 0.00000 -0.00110 0.00035 -0.00076 1.90502 A30 1.96889 -0.00003 -0.00025 0.00015 -0.00011 1.96878 A31 1.84116 -0.00001 0.00052 -0.00054 -0.00004 1.84112 A32 1.92800 0.00014 0.00222 0.00043 0.00265 1.93064 A33 1.87917 0.00000 0.00010 0.00061 0.00073 1.87990 A34 1.91586 0.00001 -0.00021 0.00031 0.00010 1.91597 A35 1.96259 0.00015 0.00085 0.00040 0.00124 1.96383 A36 1.93457 0.00010 0.00062 0.00016 0.00078 1.93535 A37 1.87924 -0.00007 -0.00011 -0.00021 -0.00032 1.87892 A38 1.88317 -0.00006 -0.00073 0.00006 -0.00067 1.88250 A39 1.88582 -0.00015 -0.00050 -0.00076 -0.00126 1.88456 A40 1.93570 0.00002 0.00035 0.00010 0.00045 1.93615 A41 1.94247 0.00012 0.00068 0.00024 0.00092 1.94339 A42 1.92569 -0.00002 0.00006 -0.00031 -0.00025 1.92544 A43 1.87207 -0.00004 -0.00013 0.00014 0.00001 1.87208 A44 1.89007 -0.00000 0.00004 0.00004 0.00009 1.89016 A45 1.89604 -0.00009 -0.00105 -0.00022 -0.00127 1.89477 D1 -0.95583 -0.00001 -0.00029 -0.00015 -0.00044 -0.95628 D2 1.16814 -0.00003 -0.00058 -0.00074 -0.00132 1.16681 D3 -3.08003 -0.00002 -0.00052 -0.00090 -0.00142 -3.08145 D4 1.14866 0.00001 -0.00047 -0.00018 -0.00065 1.14802 D5 -3.01055 -0.00001 -0.00077 -0.00077 -0.00153 -3.01208 D6 -0.97553 -0.00000 -0.00070 -0.00093 -0.00163 -0.97716 D7 -3.10094 -0.00002 -0.00080 -0.00000 -0.00081 -3.10174 D8 -0.97697 -0.00003 -0.00109 -0.00060 -0.00169 -0.97866 D9 1.05806 -0.00003 -0.00103 -0.00076 -0.00179 1.05627 D10 0.86227 0.00003 0.00154 0.00127 0.00282 0.86509 D11 2.88373 -0.00004 0.00069 0.00025 0.00095 2.88468 D12 -1.31079 -0.00006 -0.00010 0.00136 0.00127 -1.30951 D13 -1.24341 0.00004 0.00159 0.00152 0.00311 -1.24030 D14 0.77805 -0.00003 0.00074 0.00050 0.00124 0.77928 D15 2.86672 -0.00004 -0.00004 0.00160 0.00156 2.86828 D16 3.02103 0.00006 0.00156 0.00175 0.00332 3.02435 D17 -1.24070 -0.00001 0.00071 0.00073 0.00145 -1.23925 D18 0.84797 -0.00002 -0.00007 0.00184 0.00177 0.84974 D19 0.99179 -0.00003 0.00080 -0.00161 -0.00080 0.99099 D20 -1.12094 0.00001 0.00172 -0.00156 0.00016 -1.12078 D21 3.12078 0.00001 0.00143 -0.00164 -0.00020 3.12057 D22 -1.13950 -0.00001 0.00091 -0.00092 -0.00001 -1.13950 D23 3.03095 0.00002 0.00183 -0.00087 0.00095 3.03191 D24 0.98949 0.00002 0.00154 -0.00095 0.00059 0.99008 D25 3.11277 -0.00002 0.00084 -0.00074 0.00011 3.11288 D26 1.00003 0.00002 0.00176 -0.00069 0.00107 1.00110 D27 -1.04143 0.00002 0.00147 -0.00077 0.00070 -1.04073 D28 -0.92842 0.00003 -0.00243 0.00174 -0.00072 -0.92914 D29 1.06187 0.00006 -0.00059 0.00178 0.00119 1.06306 D30 -3.13420 0.00002 -0.00083 0.00176 0.00092 -3.13328 D31 1.19225 -0.00000 -0.00296 0.00161 -0.00136 1.19090 D32 -3.10064 0.00003 -0.00112 0.00166 0.00055 -3.10009 D33 -1.01352 -0.00001 -0.00137 0.00164 0.00027 -1.01325 D34 -3.07343 -0.00001 -0.00255 0.00127 -0.00129 -3.07472 D35 -1.08314 0.00002 -0.00070 0.00132 0.00062 -1.08252 D36 1.00398 -0.00001 -0.00095 0.00129 0.00035 1.00432 D37 0.87349 0.00003 0.00441 0.00021 0.00464 0.87812 D38 -2.26926 0.00004 0.00845 -0.00006 0.00840 -2.26085 D39 -1.13146 -0.00000 0.00402 -0.00001 0.00401 -1.12745 D40 2.00898 0.00001 0.00806 -0.00028 0.00778 2.01676 D41 3.08320 -0.00001 0.00233 0.00025 0.00259 3.08579 D42 -0.05954 0.00001 0.00637 -0.00001 0.00636 -0.05318 D43 1.07905 -0.00003 -0.00084 -0.00017 -0.00100 1.07805 D44 -3.12145 0.00002 -0.00033 0.00023 -0.00008 -3.12153 D45 -1.01523 -0.00003 -0.00116 -0.00009 -0.00124 -1.01647 D46 -1.10178 0.00001 0.00194 -0.00027 0.00166 -1.10012 D47 0.98091 0.00006 0.00246 0.00013 0.00258 0.98349 D48 3.08713 0.00001 0.00162 -0.00019 0.00142 3.08855 D49 -3.13666 -0.00003 -0.00113 -0.00002 -0.00115 -3.13780 D50 -1.05397 0.00001 -0.00061 0.00039 -0.00023 -1.05419 D51 1.05225 -0.00003 -0.00145 0.00006 -0.00138 1.05086 D52 -0.84315 -0.00002 -0.00404 -0.00141 -0.00547 -0.84861 D53 -2.90429 0.00003 -0.00229 -0.00100 -0.00329 -2.90758 D54 1.35294 -0.00003 -0.00379 -0.00163 -0.00543 1.34751 D55 2.29958 -0.00004 -0.00804 -0.00115 -0.00919 2.29039 D56 0.23844 0.00002 -0.00628 -0.00074 -0.00702 0.23142 D57 -1.78751 -0.00005 -0.00778 -0.00137 -0.00915 -1.79667 D58 -1.06302 -0.00001 0.00128 0.00080 0.00209 -1.06092 D59 1.02855 0.00001 0.00154 0.00101 0.00257 1.03112 D60 3.14154 -0.00000 0.00193 0.00043 0.00237 -3.13927 D61 3.04306 0.00004 0.00166 0.00167 0.00331 3.04637 D62 -1.14855 0.00006 0.00192 0.00188 0.00379 -1.14477 D63 0.96443 0.00004 0.00231 0.00129 0.00359 0.96802 D64 1.04095 -0.00003 -0.00018 0.00175 0.00156 1.04251 D65 3.13252 -0.00001 0.00008 0.00196 0.00204 3.13456 D66 -1.03768 -0.00002 0.00047 0.00137 0.00184 -1.03584 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.021252 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-2.411563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017836 -0.004482 -0.006614 2 6 0 -0.006147 -0.028401 1.524999 3 6 0 1.425363 -0.002242 2.065254 4 6 0 2.222975 1.220823 1.559672 5 6 0 2.156509 1.285347 0.034288 6 6 0 0.768439 1.185401 -0.598113 7 1 0 0.944464 1.005628 -1.661262 8 6 0 0.015161 2.522912 -0.467399 9 1 0 -0.933532 2.467225 -1.006874 10 1 0 -0.208539 2.777050 0.570323 11 1 0 0.597108 3.341093 -0.896853 12 8 0 3.149344 1.406848 -0.650424 13 1 0 1.695733 2.116289 1.918313 14 6 0 3.655619 1.250941 2.082961 15 1 0 4.213659 0.376017 1.742943 16 1 0 4.189273 2.132981 1.728205 17 1 0 3.660420 1.257554 3.175618 18 1 0 1.949912 -0.915670 1.759656 19 1 0 1.423627 0.001961 3.159097 20 1 0 -0.563303 0.826867 1.922124 21 1 0 -0.524183 -0.922763 1.882808 22 1 0 0.428177 -0.934856 -0.375250 23 1 0 -1.044583 0.017422 -0.385126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531844 0.000000 3 C 2.524968 1.530287 0.000000 4 C 2.995973 2.555532 1.545214 0.000000 5 C 2.528460 2.936875 2.513421 1.528195 0.000000 6 C 1.543995 2.565327 2.989242 2.602492 1.528613 7 H 2.164302 3.482117 3.890243 3.472077 2.102899 8 C 2.569267 3.237175 3.844399 3.267858 2.523614 9 H 2.819284 3.674041 4.593542 4.254905 3.468315 10 H 2.847130 2.970341 3.553720 3.051707 2.847098 11 H 3.516184 4.193182 4.542903 3.629532 2.743145 12 O 3.526666 4.092619 3.511774 2.403600 1.212153 13 H 3.337564 2.766005 2.140763 1.099302 2.110055 14 C 4.408705 3.918746 2.558285 1.525520 2.538815 15 H 4.594701 4.244740 2.832236 2.170279 2.824580 16 H 5.027734 4.723813 3.508843 2.174112 2.778483 17 H 5.024829 4.221604 2.795617 2.163072 3.482884 18 H 2.796785 2.160666 1.096764 2.163136 2.804292 19 H 3.478446 2.171509 1.093853 2.163964 3.456680 20 H 2.169955 1.095269 2.159329 2.837237 3.342381 21 H 2.160912 1.093742 2.163649 3.499464 3.934322 22 H 1.095635 2.149708 2.796464 3.407664 2.843265 23 H 1.094514 2.174632 3.479279 3.988401 3.468506 6 7 8 9 10 6 C 0.000000 7 H 1.092515 0.000000 8 C 1.540600 2.142676 0.000000 9 H 2.169531 2.468068 1.092773 0.000000 10 H 2.202970 3.073650 1.091556 1.763280 0.000000 11 H 2.183027 2.481808 1.092022 1.765959 1.766300 12 O 2.391753 2.458509 3.331997 4.233360 3.826625 13 H 2.838807 3.822477 2.946403 3.948787 2.424858 14 C 3.940592 4.629228 4.623331 5.664517 4.421404 15 H 4.243252 4.761582 5.207894 6.199051 5.166802 16 H 4.244027 4.825784 4.732434 5.816830 4.593068 17 H 4.754978 5.552954 5.306659 6.329372 4.905638 18 H 3.371862 4.050308 4.530660 5.235640 4.439551 19 H 3.993299 4.947000 4.635779 5.384148 4.131203 20 H 2.872922 3.891783 2.986806 3.377407 2.399258 21 H 3.502884 4.293722 4.205596 4.473237 3.938384 22 H 2.158920 2.384503 3.483566 3.718516 3.883010 23 H 2.167161 2.561519 2.721636 2.529909 3.037663 11 12 13 14 15 11 H 0.000000 12 O 3.211843 0.000000 13 H 3.260718 3.035573 0.000000 14 C 4.754211 2.784245 2.148742 0.000000 15 H 5.370255 2.814887 3.065820 1.092022 0.000000 16 H 4.610218 2.695663 2.500832 1.090245 1.757195 17 H 5.505455 3.862912 2.485606 1.092688 1.770802 18 H 5.196840 3.555448 3.046728 2.776358 2.606393 19 H 5.318239 4.411832 2.466570 2.774853 3.151142 20 H 3.951521 4.553914 2.601128 4.243232 4.801535 21 H 5.211936 5.033801 3.763658 4.715485 4.914625 22 H 4.310956 3.600562 4.022016 4.608350 4.531557 23 H 3.742165 4.426049 4.149747 5.450222 5.683870 16 17 18 19 20 16 H 0.000000 17 H 1.772305 0.000000 18 H 3.782855 3.107038 0.000000 19 H 3.773261 2.565157 1.754269 0.000000 20 H 4.932598 4.426802 3.062528 2.481625 0.000000 21 H 5.619443 4.892448 2.477169 2.505592 1.750509 22 H 5.289800 5.278515 2.621807 3.789480 3.060168 23 H 6.027852 6.029418 3.799704 4.319006 2.492034 21 22 23 21 H 0.000000 22 H 2.450706 0.000000 23 H 2.509639 1.753839 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606342 0.709118 -0.727596 2 6 0 0.853289 1.797431 0.043788 3 6 0 -0.660438 1.597378 -0.058143 4 6 0 -1.105111 0.204860 0.442703 5 6 0 -0.306917 -0.881393 -0.277240 6 6 0 1.213035 -0.719866 -0.294889 7 1 0 1.573481 -1.432156 -1.040751 8 6 0 1.816870 -1.119421 1.064960 9 1 0 2.907786 -1.092015 1.007489 10 1 0 1.510918 -0.450087 1.871112 11 1 0 1.521335 -2.134324 1.339083 12 8 0 -0.842414 -1.827327 -0.813679 13 1 0 -0.812268 0.137380 1.500132 14 6 0 -2.611579 -0.009926 0.334854 15 1 0 -2.940257 0.046394 -0.705007 16 1 0 -2.900696 -0.990821 0.712863 17 1 0 -3.145566 0.753908 0.905276 18 1 0 -0.976761 1.713879 -1.101818 19 1 0 -1.189298 2.366051 0.512789 20 1 0 1.153379 1.792581 1.097134 21 1 0 1.127190 2.781578 -0.346985 22 1 0 1.389164 0.822220 -1.795518 23 1 0 2.687959 0.834945 -0.616992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0688725 1.5635591 1.1000623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7074547955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 -0.000157 -0.000106 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.637741064 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025090 -0.000120139 0.000056587 2 6 -0.000035005 0.000032001 0.000000409 3 6 0.000003469 -0.000047567 0.000033432 4 6 -0.000004289 0.000012854 -0.000006273 5 6 -0.000071534 -0.000066588 0.000032354 6 6 -0.000020653 0.000236318 -0.000059136 7 1 0.000006531 -0.000014293 0.000042251 8 6 0.000035914 -0.000150879 -0.000027772 9 1 0.000009761 0.000018692 0.000021180 10 1 0.000003923 0.000025427 -0.000020536 11 1 -0.000013175 -0.000002552 0.000013381 12 8 0.000066236 0.000005599 -0.000040115 13 1 0.000006068 -0.000006813 -0.000002219 14 6 0.000038420 -0.000009158 -0.000008453 15 1 -0.000019044 0.000024160 0.000009898 16 1 -0.000027590 -0.000033723 0.000013814 17 1 -0.000008613 0.000000513 -0.000013631 18 1 -0.000001206 0.000022268 0.000005156 19 1 -0.000004915 0.000011059 -0.000034249 20 1 0.000001184 -0.000006172 -0.000000802 21 1 0.000027013 0.000036796 -0.000011715 22 1 0.000000525 0.000024660 -0.000005892 23 1 0.000032069 0.000007539 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236318 RMS 0.000045152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108859 RMS 0.000018364 Search for a local minimum. Step number 7 out of a maximum of 138 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= -3.23D-06 DEPred=-2.41D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 7.1352D-01 7.8852D-02 Trust test= 1.34D+00 RLast= 2.63D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00246 0.00267 0.00280 0.00465 0.00555 Eigenvalues --- 0.01645 0.02230 0.03411 0.03526 0.04144 Eigenvalues --- 0.04382 0.04464 0.04541 0.04823 0.04974 Eigenvalues --- 0.05299 0.05407 0.05517 0.05536 0.05605 Eigenvalues --- 0.05916 0.06488 0.07301 0.08081 0.08281 Eigenvalues --- 0.08554 0.08975 0.11636 0.12907 0.14338 Eigenvalues --- 0.14915 0.15976 0.16002 0.16004 0.16077 Eigenvalues --- 0.16139 0.16774 0.18906 0.20326 0.24919 Eigenvalues --- 0.26428 0.27309 0.27947 0.28086 0.28575 Eigenvalues --- 0.28843 0.29650 0.29780 0.31713 0.31869 Eigenvalues --- 0.31884 0.31921 0.31934 0.32010 0.32014 Eigenvalues --- 0.32066 0.32090 0.32124 0.32133 0.32220 Eigenvalues --- 0.32729 0.33852 0.99999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.29182923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40184 -0.42160 -0.02776 0.04376 0.01026 RFO-DIIS coefs: -0.00649 Iteration 1 RMS(Cart)= 0.00084971 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89477 -0.00002 0.00004 -0.00015 -0.00011 2.89465 R2 2.91773 0.00006 0.00032 0.00005 0.00037 2.91810 R3 2.07045 -0.00002 -0.00027 0.00021 -0.00005 2.07039 R4 2.06833 -0.00003 -0.00032 0.00023 -0.00010 2.06823 R5 2.89182 -0.00002 0.00012 -0.00014 -0.00001 2.89181 R6 2.06976 -0.00001 -0.00025 0.00022 -0.00002 2.06973 R7 2.06687 -0.00005 -0.00037 0.00022 -0.00015 2.06672 R8 2.92003 -0.00002 0.00029 -0.00015 0.00014 2.92017 R9 2.07258 -0.00002 -0.00026 0.00019 -0.00007 2.07251 R10 2.06708 -0.00004 -0.00039 0.00026 -0.00012 2.06696 R11 2.88787 -0.00000 0.00005 -0.00005 0.00000 2.88787 R12 2.07738 -0.00001 -0.00043 0.00033 -0.00009 2.07729 R13 2.88281 -0.00002 -0.00007 -0.00000 -0.00008 2.88274 R14 2.88866 -0.00001 -0.00014 0.00004 -0.00010 2.88856 R15 2.29064 0.00008 0.00002 0.00008 0.00010 2.29074 R16 2.06455 -0.00004 -0.00030 0.00018 -0.00012 2.06443 R17 2.91131 -0.00011 -0.00065 0.00003 -0.00062 2.91069 R18 2.06504 -0.00002 -0.00027 0.00023 -0.00004 2.06500 R19 2.06274 -0.00001 -0.00021 0.00018 -0.00003 2.06271 R20 2.06362 -0.00002 -0.00024 0.00022 -0.00002 2.06361 R21 2.06362 -0.00003 -0.00035 0.00022 -0.00012 2.06350 R22 2.06026 -0.00004 -0.00029 0.00018 -0.00011 2.06015 R23 2.06488 -0.00001 -0.00021 0.00018 -0.00002 2.06486 A1 1.97272 0.00000 -0.00003 -0.00017 -0.00020 1.97252 A2 1.89657 0.00001 0.00002 0.00023 0.00024 1.89681 A3 1.93183 0.00000 0.00026 -0.00017 0.00009 1.93193 A4 1.89464 -0.00001 -0.00003 -0.00006 -0.00009 1.89455 A5 1.90690 -0.00001 -0.00017 0.00005 -0.00012 1.90678 A6 1.85721 0.00000 -0.00006 0.00014 0.00008 1.85729 A7 1.93891 -0.00001 -0.00003 -0.00010 -0.00013 1.93878 A8 1.92458 0.00000 -0.00012 0.00022 0.00010 1.92469 A9 1.91372 0.00000 0.00022 -0.00022 0.00000 1.91373 A10 1.91187 0.00001 -0.00018 0.00029 0.00012 1.91199 A11 1.91936 -0.00001 0.00019 -0.00031 -0.00012 1.91924 A12 1.85352 -0.00000 -0.00008 0.00012 0.00003 1.85356 A13 1.96155 0.00000 0.00004 -0.00009 -0.00005 1.96149 A14 1.91218 0.00001 0.00000 0.00011 0.00011 1.91230 A15 1.93010 -0.00000 0.00024 -0.00024 -0.00000 1.93009 A16 1.89776 -0.00001 -0.00024 0.00010 -0.00014 1.89761 A17 1.90177 -0.00000 -0.00006 0.00003 -0.00003 1.90174 A18 1.85729 0.00000 0.00002 0.00010 0.00012 1.85741 A19 1.91512 0.00001 -0.00037 0.00024 -0.00012 1.91500 A20 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86548 A21 1.96942 -0.00002 -0.00015 -0.00005 -0.00019 1.96923 A22 1.84460 -0.00001 0.00054 -0.00027 0.00027 1.84486 A23 1.96319 0.00001 0.00003 0.00003 0.00006 1.96326 A24 1.89909 0.00000 -0.00000 0.00002 0.00002 1.89911 A25 2.03720 -0.00000 0.00022 -0.00029 -0.00006 2.03714 A26 2.13228 -0.00000 -0.00024 0.00019 -0.00003 2.13225 A27 2.11370 0.00001 -0.00003 0.00011 0.00010 2.11379 A28 1.93299 -0.00003 -0.00080 0.00002 -0.00079 1.93220 A29 1.90502 0.00000 -0.00007 -0.00013 -0.00020 1.90482 A30 1.96878 -0.00001 -0.00007 0.00009 0.00002 1.96880 A31 1.84112 -0.00001 -0.00013 0.00004 -0.00009 1.84103 A32 1.93064 0.00004 0.00068 0.00004 0.00072 1.93136 A33 1.87990 0.00001 0.00042 -0.00007 0.00036 1.88025 A34 1.91597 0.00003 -0.00001 0.00027 0.00025 1.91622 A35 1.96383 0.00003 0.00051 -0.00024 0.00026 1.96410 A36 1.93535 0.00001 0.00022 -0.00009 0.00013 1.93548 A37 1.87892 -0.00002 -0.00014 -0.00004 -0.00017 1.87875 A38 1.88250 -0.00001 -0.00014 0.00002 -0.00012 1.88238 A39 1.88456 -0.00003 -0.00048 0.00009 -0.00039 1.88417 A40 1.93615 0.00000 0.00018 -0.00012 0.00006 1.93621 A41 1.94339 -0.00001 0.00025 -0.00025 -0.00000 1.94339 A42 1.92544 -0.00001 -0.00015 0.00005 -0.00011 1.92534 A43 1.87208 0.00001 -0.00001 0.00007 0.00006 1.87214 A44 1.89016 0.00001 0.00005 0.00003 0.00008 1.89024 A45 1.89477 0.00001 -0.00033 0.00024 -0.00009 1.89468 D1 -0.95628 -0.00002 -0.00047 -0.00047 -0.00095 -0.95722 D2 1.16681 -0.00001 -0.00080 -0.00002 -0.00082 1.16599 D3 -3.08145 -0.00000 -0.00084 0.00013 -0.00071 -3.08216 D4 1.14802 -0.00002 -0.00052 -0.00050 -0.00102 1.14700 D5 -3.01208 -0.00001 -0.00085 -0.00004 -0.00089 -3.01297 D6 -0.97716 -0.00000 -0.00089 0.00011 -0.00078 -0.97794 D7 -3.10174 -0.00001 -0.00043 -0.00029 -0.00072 -3.10247 D8 -0.97866 0.00001 -0.00075 0.00016 -0.00059 -0.97925 D9 1.05627 0.00001 -0.00080 0.00031 -0.00049 1.05578 D10 0.86509 0.00002 0.00105 0.00049 0.00154 0.86664 D11 2.88468 -0.00000 0.00040 0.00047 0.00087 2.88555 D12 -1.30951 0.00000 0.00084 0.00036 0.00119 -1.30832 D13 -1.24030 0.00001 0.00107 0.00035 0.00142 -1.23888 D14 0.77928 -0.00001 0.00042 0.00033 0.00075 0.78003 D15 2.86828 -0.00001 0.00086 0.00022 0.00107 2.86935 D16 3.02435 0.00002 0.00124 0.00019 0.00144 3.02578 D17 -1.23925 -0.00001 0.00059 0.00017 0.00076 -1.23849 D18 0.84974 -0.00000 0.00103 0.00006 0.00109 0.85083 D19 0.99099 0.00000 -0.00027 0.00020 -0.00007 0.99092 D20 -1.12078 0.00001 0.00001 0.00005 0.00006 -1.12072 D21 3.12057 0.00000 -0.00015 -0.00000 -0.00015 3.12042 D22 -1.13950 -0.00000 0.00002 -0.00022 -0.00019 -1.13969 D23 3.03191 0.00000 0.00031 -0.00036 -0.00006 3.03185 D24 0.99008 -0.00001 0.00014 -0.00042 -0.00027 0.98981 D25 3.11288 -0.00000 0.00012 -0.00035 -0.00024 3.11264 D26 1.00110 0.00000 0.00040 -0.00050 -0.00010 1.00100 D27 -1.04073 -0.00001 0.00024 -0.00055 -0.00032 -1.04104 D28 -0.92914 0.00000 0.00024 -0.00003 0.00021 -0.92893 D29 1.06306 0.00000 0.00068 -0.00022 0.00046 1.06351 D30 -3.13328 -0.00000 0.00059 -0.00022 0.00037 -3.13292 D31 1.19090 0.00000 0.00010 0.00013 0.00022 1.19112 D32 -3.10009 0.00001 0.00054 -0.00007 0.00047 -3.09962 D33 -1.01325 0.00000 0.00045 -0.00007 0.00038 -1.01287 D34 -3.07472 0.00000 -0.00005 0.00032 0.00027 -3.07445 D35 -1.08252 0.00000 0.00039 0.00012 0.00052 -1.08201 D36 1.00432 -0.00000 0.00030 0.00012 0.00043 1.00475 D37 0.87812 0.00001 0.00090 -0.00011 0.00079 0.87891 D38 -2.26085 0.00001 0.00136 -0.00006 0.00130 -2.25955 D39 -1.12745 0.00000 0.00080 -0.00008 0.00072 -1.12673 D40 2.01676 -0.00000 0.00126 -0.00003 0.00123 2.01799 D41 3.08579 -0.00000 0.00045 0.00004 0.00049 3.08629 D42 -0.05318 -0.00001 0.00091 0.00009 0.00101 -0.05218 D43 1.07805 0.00000 -0.00018 0.00056 0.00038 1.07843 D44 -3.12153 0.00001 0.00009 0.00041 0.00050 -3.12102 D45 -1.01647 0.00000 -0.00026 0.00057 0.00032 -1.01615 D46 -1.10012 -0.00000 0.00041 0.00024 0.00065 -1.09947 D47 0.98349 0.00000 0.00068 0.00009 0.00077 0.98426 D48 3.08855 -0.00000 0.00033 0.00026 0.00058 3.08913 D49 -3.13780 -0.00000 -0.00027 0.00054 0.00027 -3.13753 D50 -1.05419 0.00000 0.00000 0.00039 0.00039 -1.05380 D51 1.05086 -0.00000 -0.00035 0.00055 0.00020 1.05107 D52 -0.84861 -0.00001 -0.00143 -0.00007 -0.00151 -0.85012 D53 -2.90758 0.00001 -0.00086 0.00005 -0.00081 -2.90839 D54 1.34751 -0.00001 -0.00162 0.00009 -0.00153 1.34598 D55 2.29039 -0.00000 -0.00189 -0.00013 -0.00201 2.28838 D56 0.23142 0.00001 -0.00131 -0.00000 -0.00132 0.23011 D57 -1.79667 -0.00001 -0.00208 0.00004 -0.00204 -1.79871 D58 -1.06092 -0.00000 0.00105 0.00032 0.00136 -1.05956 D59 1.03112 0.00000 0.00120 0.00029 0.00149 1.03261 D60 -3.13927 -0.00001 0.00109 0.00018 0.00127 -3.13801 D61 3.04637 0.00001 0.00164 0.00019 0.00184 3.04821 D62 -1.14477 0.00002 0.00179 0.00017 0.00196 -1.14280 D63 0.96802 0.00001 0.00168 0.00005 0.00174 0.96976 D64 1.04251 -0.00000 0.00120 0.00016 0.00136 1.04387 D65 3.13456 0.00000 0.00135 0.00014 0.00149 3.13605 D66 -1.03584 -0.00001 0.00124 0.00003 0.00127 -1.03457 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004164 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-2.112098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017224 -0.004679 -0.006927 2 6 0 -0.006238 -0.028073 1.524640 3 6 0 1.425092 -0.001846 2.065347 4 6 0 2.222971 1.221007 1.559455 5 6 0 2.156608 1.284897 0.034039 6 6 0 0.768472 1.185932 -0.598245 7 1 0 0.944382 1.006361 -1.661381 8 6 0 0.014880 2.522809 -0.466733 9 1 0 -0.934639 2.466780 -1.004671 10 1 0 -0.207390 2.777382 0.571174 11 1 0 0.595698 3.341283 -0.897136 12 8 0 3.149687 1.404657 -0.650721 13 1 0 1.695965 2.116610 1.917946 14 6 0 3.655533 1.250736 2.082878 15 1 0 4.213451 0.375833 1.742813 16 1 0 4.189336 2.132745 1.728448 17 1 0 3.660110 1.257221 3.175524 18 1 0 1.949770 -0.915321 1.760250 19 1 0 1.422996 0.002890 3.159124 20 1 0 -0.563587 0.827260 1.921317 21 1 0 -0.524267 -0.922325 1.882492 22 1 0 0.429780 -0.934655 -0.375282 23 1 0 -1.043722 0.016442 -0.386007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531785 0.000000 3 C 2.524798 1.530280 0.000000 4 C 2.995720 2.555540 1.545285 0.000000 5 C 2.527890 2.936611 2.513371 1.528196 0.000000 6 C 1.544192 2.565273 2.989429 2.602397 1.528561 7 H 2.164279 3.482019 3.890509 3.471981 2.102741 8 C 2.569173 3.236203 3.843697 3.267384 2.523925 9 H 2.818732 3.672007 4.592107 4.254080 3.468656 10 H 2.847847 2.969872 3.552697 3.050518 2.846843 11 H 3.516192 4.192837 4.543204 3.630211 2.744495 12 O 3.525624 4.092037 3.511339 2.403624 1.212206 13 H 3.337667 2.766198 2.140784 1.099253 2.110224 14 C 4.408231 3.918616 2.558152 1.525480 2.538836 15 H 4.594017 4.244586 2.832246 2.170241 2.824342 16 H 5.027450 4.723718 3.508707 2.174032 2.778822 17 H 5.024259 4.221315 2.795183 2.162951 3.482846 18 H 2.796650 2.160715 1.096727 2.163066 2.804202 19 H 3.478242 2.171452 1.093789 2.163957 3.456571 20 H 2.169968 1.095256 2.159399 2.837409 3.342261 21 H 2.160804 1.093663 2.163497 3.499363 3.933917 22 H 1.095606 2.149815 2.795970 3.406702 2.841811 23 H 1.094461 2.174609 3.479154 3.988369 3.468073 6 7 8 9 10 6 C 0.000000 7 H 1.092451 0.000000 8 C 1.540271 2.142609 0.000000 9 H 2.169410 2.468767 1.092750 0.000000 10 H 2.202853 3.073662 1.091541 1.763137 0.000000 11 H 2.182824 2.481433 1.092014 1.765857 1.766032 12 O 2.391815 2.458341 3.333336 4.234986 3.827188 13 H 2.838595 3.822187 2.945800 3.947706 2.423463 14 C 3.940526 4.629205 4.623099 5.664045 4.420189 15 H 4.243193 4.761608 5.207648 6.198674 5.165657 16 H 4.244086 4.825910 4.732552 5.816927 4.591954 17 H 4.754785 5.552815 5.306171 6.328411 4.904191 18 H 3.372422 4.051077 4.530341 5.234808 4.438840 19 H 3.993220 4.947048 4.634611 5.382043 4.129582 20 H 2.872493 3.891243 2.985346 3.374479 2.398487 21 H 3.502853 4.293692 4.204580 4.471035 3.937995 22 H 2.159008 2.384619 3.483470 3.718538 3.883424 23 H 2.167210 2.561069 2.721954 2.529585 3.039480 11 12 13 14 15 11 H 0.000000 12 O 3.214669 0.000000 13 H 3.261150 3.036154 0.000000 14 C 4.755362 2.784266 2.148685 0.000000 15 H 5.371346 2.814085 3.065732 1.091957 0.000000 16 H 4.611777 2.696558 2.500614 1.090186 1.757136 17 H 5.506405 3.862955 2.485542 1.092675 1.770789 18 H 5.197489 3.554557 3.046620 2.775882 2.606076 19 H 5.318132 4.411499 2.466343 2.774824 3.151454 20 H 3.950687 4.553808 2.601540 4.243396 4.801639 21 H 5.211431 5.032887 3.763751 4.715197 4.914336 22 H 4.310859 3.598075 4.021485 4.606948 4.529886 23 H 3.742127 4.425143 4.150276 5.449943 5.683212 16 17 18 19 20 16 H 0.000000 17 H 1.772189 0.000000 18 H 3.782509 3.106155 0.000000 19 H 3.773030 2.564818 1.754267 0.000000 20 H 4.932724 4.426908 3.062597 2.481585 0.000000 21 H 5.619185 4.891969 2.477065 2.505523 1.750458 22 H 5.288562 5.277080 2.621305 3.789128 3.060309 23 H 6.027815 6.029102 3.799421 4.318893 2.492328 21 22 23 21 H 0.000000 22 H 2.451102 0.000000 23 H 2.509423 1.753827 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605806 0.708429 -0.728513 2 6 0 0.853515 1.797012 0.043115 3 6 0 -0.660288 1.597233 -0.058103 4 6 0 -1.104927 0.204736 0.443049 5 6 0 -0.306923 -0.881517 -0.277108 6 6 0 1.213030 -0.720439 -0.294241 7 1 0 1.573445 -1.433125 -1.039645 8 6 0 1.817008 -1.118306 1.065667 9 1 0 2.907888 -1.089294 1.008733 10 1 0 1.509856 -0.449304 1.871617 11 1 0 1.522994 -2.133486 1.340367 12 8 0 -0.842703 -1.826809 -0.814517 13 1 0 -0.812018 0.137461 1.500421 14 6 0 -2.611405 -0.009773 0.335356 15 1 0 -2.940148 0.046073 -0.704442 16 1 0 -2.900722 -0.990312 0.713965 17 1 0 -3.145100 0.754467 0.905485 18 1 0 -0.977163 1.713585 -1.101589 19 1 0 -1.188707 2.365936 0.513075 20 1 0 1.154188 1.792368 1.096282 21 1 0 1.127298 2.780951 -0.348046 22 1 0 1.387426 0.820615 -1.796257 23 1 0 2.687493 0.834289 -0.619165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691417 1.5633631 1.1003703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7233727636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000130 -0.000061 0.000011 Ang= 0.02 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) = -388.637741222 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011997 -0.000018246 0.000020812 2 6 0.000004555 0.000001816 -0.000009253 3 6 -0.000000055 0.000015723 -0.000000459 4 6 -0.000003510 -0.000033182 -0.000000652 5 6 0.000007911 -0.000004179 0.000013361 6 6 -0.000005771 0.000033696 -0.000009810 7 1 -0.000000856 -0.000004926 -0.000003863 8 6 0.000006045 -0.000010714 -0.000007193 9 1 -0.000000355 0.000003416 -0.000000297 10 1 -0.000000119 0.000002612 -0.000002853 11 1 0.000004618 -0.000002719 -0.000004103 12 8 0.000002167 -0.000001755 -0.000000854 13 1 -0.000005179 0.000011539 -0.000006444 14 6 0.000013633 0.000009907 0.000014780 15 1 -0.000001107 -0.000004735 -0.000000918 16 1 -0.000001598 -0.000003974 -0.000005318 17 1 -0.000002013 -0.000004613 -0.000002787 18 1 -0.000006440 -0.000000992 0.000003446 19 1 0.000001694 0.000006421 0.000004558 20 1 0.000002269 -0.000003587 -0.000004632 21 1 -0.000004946 -0.000003186 0.000006569 22 1 0.000001075 0.000006148 0.000002252 23 1 -0.000000023 0.000005529 -0.000006342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033696 RMS 0.000008836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017442 RMS 0.000003872 Search for a local minimum. Step number 8 out of a maximum of 138 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= -1.59D-07 DEPred=-2.11D-07 R= 7.51D-01 Trust test= 7.51D-01 RLast= 8.17D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00232 0.00257 0.00275 0.00441 0.00570 Eigenvalues --- 0.01655 0.02224 0.03412 0.03527 0.04195 Eigenvalues --- 0.04365 0.04389 0.04654 0.04837 0.04900 Eigenvalues --- 0.05295 0.05420 0.05511 0.05560 0.05599 Eigenvalues --- 0.05896 0.06511 0.07298 0.08079 0.08279 Eigenvalues --- 0.08391 0.08992 0.11625 0.12922 0.13945 Eigenvalues --- 0.14943 0.15897 0.16000 0.16006 0.16075 Eigenvalues --- 0.16114 0.16655 0.18960 0.20395 0.24827 Eigenvalues --- 0.25515 0.27449 0.27976 0.28089 0.28654 Eigenvalues --- 0.28906 0.29692 0.29790 0.31677 0.31838 Eigenvalues --- 0.31889 0.31929 0.31934 0.32009 0.32022 Eigenvalues --- 0.32070 0.32089 0.32123 0.32137 0.32225 Eigenvalues --- 0.32835 0.34770 0.99819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.04776689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14729 -0.09895 -0.10533 0.10033 -0.03551 RFO-DIIS coefs: -0.00269 -0.00513 Iteration 1 RMS(Cart)= 0.00014897 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00000 0.00001 -0.00003 -0.00002 2.89463 R2 2.91810 0.00002 0.00009 -0.00001 0.00008 2.91818 R3 2.07039 -0.00000 0.00002 -0.00004 -0.00002 2.07038 R4 2.06823 0.00000 0.00003 -0.00003 0.00000 2.06823 R5 2.89181 -0.00000 0.00004 -0.00003 0.00001 2.89182 R6 2.06973 -0.00001 0.00003 -0.00006 -0.00003 2.06971 R7 2.06672 0.00001 0.00003 -0.00001 0.00002 2.06674 R8 2.92017 -0.00001 0.00003 -0.00007 -0.00004 2.92013 R9 2.07251 -0.00000 0.00003 -0.00003 -0.00001 2.07251 R10 2.06696 0.00000 0.00003 -0.00002 0.00001 2.06697 R11 2.88787 -0.00000 0.00001 -0.00003 -0.00002 2.88785 R12 2.07729 0.00001 0.00003 0.00001 0.00004 2.07732 R13 2.88274 0.00001 0.00003 0.00001 0.00003 2.88277 R14 2.88856 0.00001 -0.00001 0.00004 0.00003 2.88859 R15 2.29074 0.00000 0.00002 -0.00001 0.00001 2.29075 R16 2.06443 0.00000 0.00002 -0.00001 0.00001 2.06444 R17 2.91069 -0.00001 -0.00007 0.00000 -0.00007 2.91063 R18 2.06500 0.00000 0.00006 -0.00005 0.00000 2.06500 R19 2.06271 0.00000 0.00003 -0.00003 0.00000 2.06271 R20 2.06361 0.00000 0.00005 -0.00005 -0.00000 2.06361 R21 2.06350 0.00000 0.00004 -0.00003 0.00000 2.06350 R22 2.06015 -0.00000 0.00004 -0.00005 -0.00001 2.06014 R23 2.06486 -0.00000 0.00004 -0.00006 -0.00001 2.06484 A1 1.97252 0.00000 -0.00001 0.00004 0.00002 1.97254 A2 1.89681 0.00000 0.00001 0.00000 0.00001 1.89683 A3 1.93193 0.00000 0.00005 0.00002 0.00007 1.93200 A4 1.89455 -0.00000 -0.00000 -0.00008 -0.00008 1.89447 A5 1.90678 -0.00000 -0.00007 0.00000 -0.00006 1.90672 A6 1.85729 0.00000 0.00002 0.00000 0.00003 1.85732 A7 1.93878 0.00000 0.00002 0.00003 0.00005 1.93883 A8 1.92469 -0.00000 -0.00002 -0.00001 -0.00003 1.92465 A9 1.91373 0.00000 0.00001 0.00001 0.00002 1.91375 A10 1.91199 0.00000 0.00001 -0.00000 0.00001 1.91200 A11 1.91924 -0.00000 -0.00003 -0.00001 -0.00004 1.91920 A12 1.85356 -0.00000 0.00000 -0.00002 -0.00001 1.85355 A13 1.96149 0.00000 0.00003 0.00004 0.00006 1.96156 A14 1.91230 -0.00001 0.00000 -0.00004 -0.00004 1.91226 A15 1.93009 0.00000 0.00002 -0.00000 0.00002 1.93011 A16 1.89761 0.00000 0.00001 0.00000 0.00001 1.89762 A17 1.90174 -0.00000 -0.00006 0.00000 -0.00006 1.90168 A18 1.85741 0.00000 0.00001 -0.00000 0.00000 1.85741 A19 1.91500 0.00000 0.00007 0.00003 0.00009 1.91509 A20 1.86548 0.00000 0.00001 -0.00001 0.00000 1.86548 A21 1.96923 -0.00000 0.00000 0.00001 0.00002 1.96925 A22 1.84486 -0.00001 -0.00007 -0.00006 -0.00013 1.84473 A23 1.96326 -0.00000 -0.00001 0.00000 -0.00000 1.96326 A24 1.89911 0.00000 -0.00000 0.00001 0.00001 1.89911 A25 2.03714 0.00000 0.00003 -0.00002 -0.00000 2.03714 A26 2.13225 -0.00000 -0.00003 0.00003 0.00000 2.13225 A27 2.11379 -0.00000 0.00001 -0.00000 0.00000 2.11380 A28 1.93220 -0.00001 -0.00010 -0.00001 -0.00011 1.93209 A29 1.90482 -0.00000 0.00004 -0.00010 -0.00006 1.90476 A30 1.96880 0.00001 0.00003 0.00003 0.00006 1.96886 A31 1.84103 0.00000 -0.00006 0.00007 0.00001 1.84104 A32 1.93136 0.00001 0.00003 0.00006 0.00009 1.93145 A33 1.88025 -0.00000 0.00007 -0.00006 0.00001 1.88026 A34 1.91622 0.00001 0.00007 -0.00001 0.00006 1.91628 A35 1.96410 0.00000 0.00000 0.00003 0.00003 1.96413 A36 1.93548 -0.00000 -0.00000 -0.00003 -0.00003 1.93545 A37 1.87875 -0.00000 -0.00003 -0.00001 -0.00004 1.87871 A38 1.88238 -0.00000 0.00002 -0.00003 -0.00001 1.88237 A39 1.88417 0.00000 -0.00006 0.00005 -0.00002 1.88416 A40 1.93621 -0.00000 -0.00001 -0.00003 -0.00004 1.93618 A41 1.94339 -0.00000 -0.00002 -0.00001 -0.00004 1.94335 A42 1.92534 -0.00000 -0.00003 0.00003 0.00001 1.92534 A43 1.87214 0.00000 0.00002 -0.00003 -0.00000 1.87214 A44 1.89024 0.00000 0.00001 -0.00001 0.00000 1.89024 A45 1.89468 0.00001 0.00003 0.00004 0.00007 1.89475 D1 -0.95722 0.00000 -0.00009 0.00011 0.00002 -0.95721 D2 1.16599 0.00000 -0.00008 0.00012 0.00004 1.16603 D3 -3.08216 -0.00000 -0.00008 0.00010 0.00002 -3.08214 D4 1.14700 -0.00000 -0.00010 0.00004 -0.00006 1.14694 D5 -3.01297 -0.00000 -0.00009 0.00005 -0.00004 -3.01301 D6 -0.97794 -0.00000 -0.00008 0.00003 -0.00006 -0.97800 D7 -3.10247 0.00000 -0.00003 0.00006 0.00003 -3.10244 D8 -0.97925 0.00000 -0.00002 0.00007 0.00005 -0.97920 D9 1.05578 0.00000 -0.00002 0.00005 0.00003 1.05581 D10 0.86664 0.00000 0.00021 -0.00005 0.00016 0.86680 D11 2.88555 -0.00000 0.00010 -0.00003 0.00007 2.88562 D12 -1.30832 -0.00000 0.00023 -0.00015 0.00008 -1.30824 D13 -1.23888 0.00000 0.00021 -0.00002 0.00019 -1.23869 D14 0.78003 -0.00000 0.00010 -0.00000 0.00010 0.78013 D15 2.86935 -0.00000 0.00022 -0.00012 0.00010 2.86945 D16 3.02578 0.00000 0.00021 0.00001 0.00023 3.02601 D17 -1.23849 0.00000 0.00011 0.00003 0.00014 -1.23835 D18 0.85083 0.00000 0.00023 -0.00009 0.00014 0.85097 D19 0.99092 -0.00000 -0.00015 -0.00012 -0.00027 0.99066 D20 -1.12072 -0.00000 -0.00018 -0.00012 -0.00029 -1.12101 D21 3.12042 -0.00000 -0.00019 -0.00009 -0.00028 3.12014 D22 -1.13969 -0.00000 -0.00014 -0.00012 -0.00026 -1.13996 D23 3.03185 -0.00000 -0.00017 -0.00012 -0.00029 3.03156 D24 0.98981 -0.00000 -0.00019 -0.00009 -0.00028 0.98953 D25 3.11264 -0.00000 -0.00014 -0.00009 -0.00023 3.11241 D26 1.00100 -0.00000 -0.00016 -0.00009 -0.00026 1.00074 D27 -1.04104 0.00000 -0.00018 -0.00006 -0.00025 -1.04129 D28 -0.92893 0.00000 0.00020 0.00004 0.00025 -0.92868 D29 1.06351 0.00000 0.00015 -0.00001 0.00014 1.06366 D30 -3.13292 0.00000 0.00016 0.00001 0.00017 -3.13275 D31 1.19112 0.00000 0.00023 0.00002 0.00025 1.19137 D32 -3.09962 -0.00000 0.00018 -0.00003 0.00014 -3.09948 D33 -1.01287 0.00000 0.00018 -0.00002 0.00016 -1.01270 D34 -3.07445 0.00000 0.00020 0.00002 0.00022 -3.07423 D35 -1.08201 -0.00000 0.00015 -0.00004 0.00012 -1.08189 D36 1.00475 -0.00000 0.00016 -0.00002 0.00014 1.00489 D37 0.87891 0.00000 -0.00002 0.00001 -0.00002 0.87890 D38 -2.25955 0.00000 -0.00009 0.00002 -0.00007 -2.25962 D39 -1.12673 0.00000 -0.00003 0.00003 0.00001 -1.12672 D40 2.01799 0.00000 -0.00009 0.00005 -0.00005 2.01795 D41 3.08629 0.00000 0.00003 0.00005 0.00008 3.08636 D42 -0.05218 0.00000 -0.00004 0.00006 0.00002 -0.05215 D43 1.07843 0.00000 0.00008 0.00012 0.00020 1.07863 D44 -3.12102 -0.00000 0.00009 0.00006 0.00014 -3.12088 D45 -1.01615 0.00000 0.00009 0.00012 0.00021 -1.01594 D46 -1.09947 -0.00000 -0.00000 0.00006 0.00006 -1.09941 D47 0.98426 -0.00000 0.00000 0.00000 0.00001 0.98427 D48 3.08913 -0.00000 0.00001 0.00007 0.00008 3.08921 D49 -3.13753 0.00000 0.00009 0.00012 0.00022 -3.13732 D50 -1.05380 0.00000 0.00010 0.00006 0.00016 -1.05364 D51 1.05107 0.00000 0.00010 0.00013 0.00023 1.05130 D52 -0.85012 -0.00000 -0.00014 -0.00000 -0.00014 -0.85026 D53 -2.90839 0.00000 -0.00010 0.00008 -0.00002 -2.90841 D54 1.34598 0.00000 -0.00016 0.00008 -0.00008 1.34590 D55 2.28838 -0.00000 -0.00008 -0.00001 -0.00009 2.28829 D56 0.23011 0.00000 -0.00004 0.00007 0.00003 0.23014 D57 -1.79871 0.00000 -0.00009 0.00007 -0.00003 -1.79873 D58 -1.05956 -0.00000 0.00011 0.00011 0.00022 -1.05934 D59 1.03261 -0.00000 0.00013 0.00011 0.00023 1.03284 D60 -3.13801 -0.00000 0.00005 0.00016 0.00021 -3.13780 D61 3.04821 0.00000 0.00020 0.00005 0.00025 3.04845 D62 -1.14280 0.00000 0.00021 0.00004 0.00026 -1.14255 D63 0.96976 0.00000 0.00013 0.00010 0.00024 0.97000 D64 1.04387 -0.00000 0.00022 -0.00004 0.00019 1.04406 D65 3.13605 -0.00000 0.00024 -0.00004 0.00020 3.13625 D66 -1.03457 -0.00000 0.00016 0.00002 0.00018 -1.03440 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-9.744915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5453 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0993 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5255 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2122 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5403 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0928 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R20 R(8,11) 1.092 -DE/DX = 0.0 ! ! R21 R(14,15) 1.092 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.6794 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6914 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5497 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.2506 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0839 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.2764 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.6485 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.5491 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9644 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.2011 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3853 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5664 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.5863 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.7253 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.9618 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4219 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7212 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.8838 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.8285 -DE/DX = 0.0 ! ! A22 A(5,4,13) 105.7028 -DE/DX = 0.0 ! ! A23 A(5,4,14) 112.4863 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.8107 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.7196 -DE/DX = 0.0 ! ! A26 A(4,5,12) 122.1687 -DE/DX = 0.0 ! ! A27 A(6,5,12) 121.1115 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.7068 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.1381 -DE/DX = 0.0 ! ! A30 A(1,6,8) 112.8038 -DE/DX = 0.0 ! ! A31 A(5,6,7) 105.4833 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.6587 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.7306 -DE/DX = 0.0 ! ! A34 A(6,8,9) 109.7913 -DE/DX = 0.0 ! ! A35 A(6,8,10) 112.5346 -DE/DX = 0.0 ! ! A36 A(6,8,11) 110.895 -DE/DX = 0.0 ! ! A37 A(9,8,10) 107.6444 -DE/DX = 0.0 ! ! A38 A(9,8,11) 107.8525 -DE/DX = 0.0 ! ! A39 A(10,8,11) 107.9552 -DE/DX = 0.0 ! ! A40 A(4,14,15) 110.9369 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.3482 -DE/DX = 0.0 ! ! A42 A(4,14,17) 110.3137 -DE/DX = 0.0 ! ! A43 A(15,14,16) 107.2657 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.3025 -DE/DX = 0.0 ! ! A45 A(16,14,17) 108.5571 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 66.8066 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -176.5949 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.7182 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.6303 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.0317 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.7583 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.1068 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.4918 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.6546 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 165.3297 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -74.9613 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -70.9825 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 44.6927 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 164.4017 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 173.3647 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -70.9602 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 48.7488 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.7757 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -64.2124 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 178.7871 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.2997 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 173.7122 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.7117 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 178.3411 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 57.353 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -59.6474 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.2237 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 60.9349 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -179.5028 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 68.2461 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -177.5954 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -58.033 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -176.1529 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -61.9944 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 57.5679 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 50.3581 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -129.4627 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -64.5567 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 115.6225 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 176.8312 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) -2.9896 -DE/DX = 0.0 ! ! D43 D(3,4,14,15) 61.7895 -DE/DX = 0.0 ! ! D44 D(3,4,14,16) -178.8214 -DE/DX = 0.0 ! ! D45 D(3,4,14,17) -58.2214 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) -62.995 -DE/DX = 0.0 ! ! D47 D(5,4,14,16) 56.394 -DE/DX = 0.0 ! ! D48 D(5,4,14,17) 176.994 -DE/DX = 0.0 ! ! D49 D(13,4,14,15) -179.7673 -DE/DX = 0.0 ! ! D50 D(13,4,14,16) -60.3783 -DE/DX = 0.0 ! ! D51 D(13,4,14,17) 60.2217 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -48.7082 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -166.6386 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 77.1188 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 131.1146 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) 13.1843 -DE/DX = 0.0 ! ! D57 D(12,5,6,8) -103.0583 -DE/DX = 0.0 ! ! D58 D(1,6,8,9) -60.7084 -DE/DX = 0.0 ! ! D59 D(1,6,8,10) 59.1643 -DE/DX = 0.0 ! ! D60 D(1,6,8,11) -179.7946 -DE/DX = 0.0 ! ! D61 D(5,6,8,9) 174.6494 -DE/DX = 0.0 ! ! D62 D(5,6,8,10) -65.4778 -DE/DX = 0.0 ! ! D63 D(5,6,8,11) 55.5632 -DE/DX = 0.0 ! ! D64 D(7,6,8,9) 59.8095 -DE/DX = 0.0 ! ! D65 D(7,6,8,10) 179.6823 -DE/DX = 0.0 ! ! D66 D(7,6,8,11) -59.2767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017224 -0.004679 -0.006927 2 6 0 -0.006238 -0.028073 1.524640 3 6 0 1.425092 -0.001846 2.065347 4 6 0 2.222971 1.221007 1.559455 5 6 0 2.156608 1.284897 0.034039 6 6 0 0.768472 1.185932 -0.598245 7 1 0 0.944382 1.006361 -1.661381 8 6 0 0.014880 2.522809 -0.466733 9 1 0 -0.934639 2.466780 -1.004671 10 1 0 -0.207390 2.777382 0.571174 11 1 0 0.595698 3.341283 -0.897136 12 8 0 3.149687 1.404657 -0.650721 13 1 0 1.695965 2.116610 1.917946 14 6 0 3.655533 1.250736 2.082878 15 1 0 4.213451 0.375833 1.742813 16 1 0 4.189336 2.132745 1.728448 17 1 0 3.660110 1.257221 3.175524 18 1 0 1.949770 -0.915321 1.760250 19 1 0 1.422996 0.002890 3.159124 20 1 0 -0.563587 0.827260 1.921317 21 1 0 -0.524267 -0.922325 1.882492 22 1 0 0.429780 -0.934655 -0.375282 23 1 0 -1.043722 0.016442 -0.386007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531785 0.000000 3 C 2.524798 1.530280 0.000000 4 C 2.995720 2.555540 1.545285 0.000000 5 C 2.527890 2.936611 2.513371 1.528196 0.000000 6 C 1.544192 2.565273 2.989429 2.602397 1.528561 7 H 2.164279 3.482019 3.890509 3.471981 2.102741 8 C 2.569173 3.236203 3.843697 3.267384 2.523925 9 H 2.818732 3.672007 4.592107 4.254080 3.468656 10 H 2.847847 2.969872 3.552697 3.050518 2.846843 11 H 3.516192 4.192837 4.543204 3.630211 2.744495 12 O 3.525624 4.092037 3.511339 2.403624 1.212206 13 H 3.337667 2.766198 2.140784 1.099253 2.110224 14 C 4.408231 3.918616 2.558152 1.525480 2.538836 15 H 4.594017 4.244586 2.832246 2.170241 2.824342 16 H 5.027450 4.723718 3.508707 2.174032 2.778822 17 H 5.024259 4.221315 2.795183 2.162951 3.482846 18 H 2.796650 2.160715 1.096727 2.163066 2.804202 19 H 3.478242 2.171452 1.093789 2.163957 3.456571 20 H 2.169968 1.095256 2.159399 2.837409 3.342261 21 H 2.160804 1.093663 2.163497 3.499363 3.933917 22 H 1.095606 2.149815 2.795970 3.406702 2.841811 23 H 1.094461 2.174609 3.479154 3.988369 3.468073 6 7 8 9 10 6 C 0.000000 7 H 1.092451 0.000000 8 C 1.540271 2.142609 0.000000 9 H 2.169410 2.468767 1.092750 0.000000 10 H 2.202853 3.073662 1.091541 1.763137 0.000000 11 H 2.182824 2.481433 1.092014 1.765857 1.766032 12 O 2.391815 2.458341 3.333336 4.234986 3.827188 13 H 2.838595 3.822187 2.945800 3.947706 2.423463 14 C 3.940526 4.629205 4.623099 5.664045 4.420189 15 H 4.243193 4.761608 5.207648 6.198674 5.165657 16 H 4.244086 4.825910 4.732552 5.816927 4.591954 17 H 4.754785 5.552815 5.306171 6.328411 4.904191 18 H 3.372422 4.051077 4.530341 5.234808 4.438840 19 H 3.993220 4.947048 4.634611 5.382043 4.129582 20 H 2.872493 3.891243 2.985346 3.374479 2.398487 21 H 3.502853 4.293692 4.204580 4.471035 3.937995 22 H 2.159008 2.384619 3.483470 3.718538 3.883424 23 H 2.167210 2.561069 2.721954 2.529585 3.039480 11 12 13 14 15 11 H 0.000000 12 O 3.214669 0.000000 13 H 3.261150 3.036154 0.000000 14 C 4.755362 2.784266 2.148685 0.000000 15 H 5.371346 2.814085 3.065732 1.091957 0.000000 16 H 4.611777 2.696558 2.500614 1.090186 1.757136 17 H 5.506405 3.862955 2.485542 1.092675 1.770789 18 H 5.197489 3.554557 3.046620 2.775882 2.606076 19 H 5.318132 4.411499 2.466343 2.774824 3.151454 20 H 3.950687 4.553808 2.601540 4.243396 4.801639 21 H 5.211431 5.032887 3.763751 4.715197 4.914336 22 H 4.310859 3.598075 4.021485 4.606948 4.529886 23 H 3.742127 4.425143 4.150276 5.449943 5.683212 16 17 18 19 20 16 H 0.000000 17 H 1.772189 0.000000 18 H 3.782509 3.106155 0.000000 19 H 3.773030 2.564818 1.754267 0.000000 20 H 4.932724 4.426908 3.062597 2.481585 0.000000 21 H 5.619185 4.891969 2.477065 2.505523 1.750458 22 H 5.288562 5.277080 2.621305 3.789128 3.060309 23 H 6.027815 6.029102 3.799421 4.318893 2.492328 21 22 23 21 H 0.000000 22 H 2.451102 0.000000 23 H 2.509423 1.753827 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605806 0.708429 -0.728513 2 6 0 0.853515 1.797012 0.043115 3 6 0 -0.660288 1.597233 -0.058103 4 6 0 -1.104927 0.204736 0.443049 5 6 0 -0.306923 -0.881517 -0.277108 6 6 0 1.213030 -0.720439 -0.294241 7 1 0 1.573445 -1.433125 -1.039645 8 6 0 1.817008 -1.118306 1.065667 9 1 0 2.907888 -1.089294 1.008733 10 1 0 1.509856 -0.449304 1.871617 11 1 0 1.522994 -2.133486 1.340367 12 8 0 -0.842703 -1.826809 -0.814517 13 1 0 -0.812018 0.137461 1.500421 14 6 0 -2.611405 -0.009773 0.335356 15 1 0 -2.940148 0.046073 -0.704442 16 1 0 -2.900722 -0.990312 0.713965 17 1 0 -3.145100 0.754467 0.905485 18 1 0 -0.977163 1.713585 -1.101589 19 1 0 -1.188707 2.365936 0.513075 20 1 0 1.154188 1.792368 1.096282 21 1 0 1.127298 2.780951 -0.348046 22 1 0 1.387426 0.820615 -1.796257 23 1 0 2.687493 0.834289 -0.619165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691417 1.5633631 1.1003703 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11225 -10.25374 -10.18472 -10.18344 -10.17808 Alpha occ. eigenvalues -- -10.17718 -10.17546 -10.17248 -10.15786 -1.04534 Alpha occ. eigenvalues -- -0.84514 -0.79069 -0.75444 -0.68877 -0.66952 Alpha occ. eigenvalues -- -0.61071 -0.59094 -0.52421 -0.48303 -0.47440 Alpha occ. eigenvalues -- -0.45918 -0.44726 -0.43664 -0.41519 -0.41395 Alpha occ. eigenvalues -- -0.39538 -0.38420 -0.37751 -0.37119 -0.36107 Alpha occ. eigenvalues -- -0.34473 -0.33532 -0.32756 -0.32262 -0.24470 Alpha virt. eigenvalues -- -0.02649 -0.00222 0.01072 0.01572 0.02000 Alpha virt. eigenvalues -- 0.03754 0.04105 0.04398 0.05214 0.05485 Alpha virt. eigenvalues -- 0.06615 0.07372 0.08094 0.08442 0.08561 Alpha virt. eigenvalues -- 0.09177 0.09855 0.10495 0.11460 0.12456 Alpha virt. eigenvalues -- 0.13055 0.13153 0.13307 0.14178 0.15176 Alpha virt. eigenvalues -- 0.15410 0.16475 0.16994 0.17545 0.17731 Alpha virt. eigenvalues -- 0.18198 0.18625 0.18840 0.19175 0.20242 Alpha virt. eigenvalues -- 0.20565 0.21660 0.22364 0.22776 0.23236 Alpha virt. eigenvalues -- 0.23583 0.24055 0.25015 0.25600 0.26110 Alpha virt. eigenvalues -- 0.26433 0.27354 0.28392 0.28967 0.29425 Alpha virt. eigenvalues -- 0.31047 0.32075 0.32324 0.33255 0.34571 Alpha virt. eigenvalues -- 0.34785 0.36048 0.37919 0.38813 0.40053 Alpha virt. eigenvalues -- 0.40925 0.41695 0.43898 0.45307 0.45854 Alpha virt. eigenvalues -- 0.47738 0.48631 0.49141 0.50556 0.51424 Alpha virt. eigenvalues -- 0.53439 0.53880 0.55515 0.56216 0.56938 Alpha virt. eigenvalues -- 0.57580 0.58153 0.58600 0.60592 0.61164 Alpha virt. eigenvalues -- 0.61388 0.62770 0.63750 0.64937 0.64997 Alpha virt. eigenvalues -- 0.66528 0.67012 0.67707 0.68212 0.70866 Alpha virt. eigenvalues -- 0.71592 0.71749 0.72106 0.72909 0.73882 Alpha virt. eigenvalues -- 0.74376 0.75435 0.76562 0.79161 0.80985 Alpha virt. eigenvalues -- 0.81432 0.82526 0.85086 0.86078 0.87115 Alpha virt. eigenvalues -- 0.90831 0.90929 0.92267 0.94309 0.96567 Alpha virt. eigenvalues -- 0.98094 1.01607 1.02844 1.05698 1.07390 Alpha virt. eigenvalues -- 1.10413 1.11706 1.13313 1.13624 1.15355 Alpha virt. eigenvalues -- 1.17259 1.17880 1.18810 1.21233 1.21813 Alpha virt. eigenvalues -- 1.22535 1.25066 1.25315 1.28478 1.29237 Alpha virt. eigenvalues -- 1.30760 1.32211 1.32660 1.34045 1.34867 Alpha virt. eigenvalues -- 1.36424 1.37435 1.38173 1.39584 1.40525 Alpha virt. eigenvalues -- 1.42273 1.43015 1.44030 1.46347 1.48496 Alpha virt. eigenvalues -- 1.51043 1.52146 1.53069 1.55273 1.58608 Alpha virt. eigenvalues -- 1.63209 1.73206 1.74290 1.76317 1.78101 Alpha virt. eigenvalues -- 1.79838 1.81456 1.85489 1.86433 1.87032 Alpha virt. eigenvalues -- 1.88677 1.92129 1.94235 1.96605 1.99530 Alpha virt. eigenvalues -- 2.01347 2.05842 2.07092 2.09569 2.10399 Alpha virt. eigenvalues -- 2.15949 2.18642 2.21082 2.22243 2.22998 Alpha virt. eigenvalues -- 2.25090 2.25632 2.27317 2.29831 2.31467 Alpha virt. eigenvalues -- 2.31632 2.35113 2.35583 2.36994 2.38807 Alpha virt. eigenvalues -- 2.39694 2.41339 2.42998 2.46006 2.46958 Alpha virt. eigenvalues -- 2.49105 2.50280 2.54028 2.55305 2.58201 Alpha virt. eigenvalues -- 2.59926 2.60335 2.67270 2.70668 2.71526 Alpha virt. eigenvalues -- 2.72702 2.76441 2.78706 2.80292 2.81852 Alpha virt. eigenvalues -- 2.84228 2.85738 2.86296 2.87727 2.91787 Alpha virt. eigenvalues -- 2.93865 2.96817 2.99528 3.02551 3.03757 Alpha virt. eigenvalues -- 3.10618 3.18067 3.23520 3.26600 3.27098 Alpha virt. eigenvalues -- 3.29396 3.31407 3.32287 3.34981 3.35575 Alpha virt. eigenvalues -- 3.36198 3.37480 3.40056 3.43706 3.45944 Alpha virt. eigenvalues -- 3.46815 3.48191 3.50445 3.51944 3.55141 Alpha virt. eigenvalues -- 3.56614 3.57589 3.58520 3.59466 3.60870 Alpha virt. eigenvalues -- 3.61530 3.65068 3.65291 3.66362 3.68436 Alpha virt. eigenvalues -- 3.69074 3.71697 3.74690 3.75161 3.77371 Alpha virt. eigenvalues -- 3.79228 3.83135 3.85781 3.87065 3.91088 Alpha virt. eigenvalues -- 3.92277 3.96371 4.02770 4.08018 4.13052 Alpha virt. eigenvalues -- 4.22186 4.23075 4.24139 4.25339 4.26518 Alpha virt. eigenvalues -- 4.26751 4.28459 4.31491 4.35346 4.42242 Alpha virt. eigenvalues -- 4.44904 4.48028 4.53311 4.55915 4.60032 Alpha virt. eigenvalues -- 5.13561 5.40953 6.03006 6.84860 6.88304 Alpha virt. eigenvalues -- 7.08538 7.25434 7.26602 23.82545 23.94923 Alpha virt. eigenvalues -- 23.97475 23.99423 24.01331 24.04872 24.08386 Alpha virt. eigenvalues -- 24.12725 50.05392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.603611 -0.062556 -0.005142 -0.027178 -0.038510 0.053093 2 C -0.062556 5.572431 -0.005114 0.110938 -0.074495 0.133126 3 C -0.005142 -0.005114 5.648882 -0.046540 0.143632 -0.092077 4 C -0.027178 0.110938 -0.046540 5.177422 0.108318 0.062365 5 C -0.038510 -0.074495 0.143632 0.108318 5.416400 0.118940 6 C 0.053093 0.133126 -0.092077 0.062365 0.118940 5.174793 7 H -0.012580 0.006544 -0.005618 -0.006295 -0.090618 0.490624 8 C -0.009549 0.007823 -0.025112 0.011298 -0.110112 0.153410 9 H -0.006076 -0.004107 -0.002826 -0.000452 0.024725 -0.052104 10 H -0.008933 -0.004611 0.004480 0.004191 -0.036420 0.009941 11 H 0.011047 0.000567 -0.001827 0.000485 -0.005685 -0.046175 12 O -0.036288 0.013253 -0.058370 0.031508 0.421469 0.023744 13 H 0.009465 -0.015498 -0.070285 0.432515 -0.072324 0.012686 14 C 0.016499 -0.115898 0.009571 0.069835 -0.051638 -0.057407 15 H -0.000322 -0.009061 -0.008707 -0.030181 -0.027518 -0.001115 16 H 0.000721 -0.001949 0.020983 -0.037867 -0.017143 0.000869 17 H 0.001152 0.004511 -0.027737 -0.037938 0.031870 0.000005 18 H 0.011180 -0.055351 0.430186 -0.062133 0.000856 -0.001193 19 H 0.008056 -0.014421 0.418874 -0.053680 0.009111 -0.000521 20 H -0.064752 0.462942 -0.078873 0.004044 -0.000114 0.027706 21 H -0.030078 0.411160 -0.027711 0.000586 0.004480 -0.005313 22 H 0.419807 -0.054672 0.002762 -0.006226 0.006295 -0.024963 23 H 0.416550 -0.045687 0.016495 0.001184 0.005740 -0.061677 7 8 9 10 11 12 1 C -0.012580 -0.009549 -0.006076 -0.008933 0.011047 -0.036288 2 C 0.006544 0.007823 -0.004107 -0.004611 0.000567 0.013253 3 C -0.005618 -0.025112 -0.002826 0.004480 -0.001827 -0.058370 4 C -0.006295 0.011298 -0.000452 0.004191 0.000485 0.031508 5 C -0.090618 -0.110112 0.024725 -0.036420 -0.005685 0.421469 6 C 0.490624 0.153410 -0.052104 0.009941 -0.046175 0.023744 7 H 0.593412 -0.042864 -0.007236 0.007283 -0.005968 -0.005336 8 C -0.042864 5.325390 0.413279 0.401802 0.422606 -0.061570 9 H -0.007236 0.413279 0.564938 -0.032709 -0.025340 -0.001153 10 H 0.007283 0.401802 -0.032709 0.568994 -0.032258 0.000573 11 H -0.005968 0.422606 -0.025340 -0.032258 0.540699 0.002605 12 O -0.005336 -0.061570 -0.001153 0.000573 0.002605 8.161207 13 H -0.000129 -0.005134 0.000114 -0.001624 0.000367 -0.002955 14 C -0.004412 -0.020779 -0.000439 0.001647 -0.000968 -0.031590 15 H 0.000008 0.000876 0.000001 -0.000001 0.000001 -0.003549 16 H -0.000001 0.000085 -0.000003 0.000021 0.000014 -0.003309 17 H 0.000022 0.000192 -0.000001 0.000035 -0.000002 0.000696 18 H -0.000214 -0.001769 0.000021 -0.000094 0.000017 0.000005 19 H 0.000102 0.000344 -0.000014 0.000005 -0.000004 -0.000795 20 H -0.000376 -0.013385 0.000411 -0.001435 -0.000092 -0.000633 21 H -0.000200 0.004280 -0.000059 0.000016 0.000028 0.000146 22 H -0.011279 0.000716 0.000069 -0.000428 -0.000294 -0.000208 23 H -0.004429 0.009975 0.004022 -0.000243 0.000119 -0.000460 13 14 15 16 17 18 1 C 0.009465 0.016499 -0.000322 0.000721 0.001152 0.011180 2 C -0.015498 -0.115898 -0.009061 -0.001949 0.004511 -0.055351 3 C -0.070285 0.009571 -0.008707 0.020983 -0.027737 0.430186 4 C 0.432515 0.069835 -0.030181 -0.037867 -0.037938 -0.062133 5 C -0.072324 -0.051638 -0.027518 -0.017143 0.031870 0.000856 6 C 0.012686 -0.057407 -0.001115 0.000869 0.000005 -0.001193 7 H -0.000129 -0.004412 0.000008 -0.000001 0.000022 -0.000214 8 C -0.005134 -0.020779 0.000876 0.000085 0.000192 -0.001769 9 H 0.000114 -0.000439 0.000001 -0.000003 -0.000001 0.000021 10 H -0.001624 0.001647 -0.000001 0.000021 0.000035 -0.000094 11 H 0.000367 -0.000968 0.000001 0.000014 -0.000002 0.000017 12 O -0.002955 -0.031590 -0.003549 -0.003309 0.000696 0.000005 13 H 0.618128 0.014037 0.007677 -0.006400 -0.007049 0.007775 14 C 0.014037 5.456798 0.451803 0.418976 0.394343 0.014680 15 H 0.007677 0.451803 0.541482 -0.027359 -0.033445 0.003425 16 H -0.006400 0.418976 -0.027359 0.541430 -0.028094 -0.000360 17 H -0.007049 0.394343 -0.033445 -0.028094 0.583315 0.000101 18 H 0.007775 0.014680 0.003425 -0.000360 0.000101 0.580752 19 H -0.008186 -0.016981 -0.000308 -0.000129 0.004323 -0.038815 20 H -0.001081 0.006012 0.000002 -0.000005 0.000051 0.007457 21 H 0.000147 -0.001345 0.000027 0.000018 -0.000036 -0.006749 22 H -0.000484 0.006132 -0.000031 0.000003 0.000001 0.000665 23 H -0.000066 -0.000959 -0.000005 -0.000003 -0.000001 -0.000063 19 20 21 22 23 1 C 0.008056 -0.064752 -0.030078 0.419807 0.416550 2 C -0.014421 0.462942 0.411160 -0.054672 -0.045687 3 C 0.418874 -0.078873 -0.027711 0.002762 0.016495 4 C -0.053680 0.004044 0.000586 -0.006226 0.001184 5 C 0.009111 -0.000114 0.004480 0.006295 0.005740 6 C -0.000521 0.027706 -0.005313 -0.024963 -0.061677 7 H 0.000102 -0.000376 -0.000200 -0.011279 -0.004429 8 C 0.000344 -0.013385 0.004280 0.000716 0.009975 9 H -0.000014 0.000411 -0.000059 0.000069 0.004022 10 H 0.000005 -0.001435 0.000016 -0.000428 -0.000243 11 H -0.000004 -0.000092 0.000028 -0.000294 0.000119 12 O -0.000795 -0.000633 0.000146 -0.000208 -0.000460 13 H -0.008186 -0.001081 0.000147 -0.000484 -0.000066 14 C -0.016981 0.006012 -0.001345 0.006132 -0.000959 15 H -0.000308 0.000002 0.000027 -0.000031 -0.000005 16 H -0.000129 -0.000005 0.000018 0.000003 -0.000003 17 H 0.004323 0.000051 -0.000036 0.000001 -0.000001 18 H -0.038815 0.007457 -0.006749 0.000665 -0.000063 19 H 0.597729 -0.006461 -0.004825 0.000024 -0.000504 20 H -0.006461 0.591294 -0.039269 0.007304 -0.006721 21 H -0.004825 -0.039269 0.595344 -0.007367 -0.003656 22 H 0.000024 0.007304 -0.007367 0.585567 -0.035953 23 H -0.000504 -0.006721 -0.003656 -0.035953 0.604126 Mulliken charges: 1 1 C -0.249217 2 C -0.259874 3 C -0.239926 4 C 0.293800 5 C 0.232742 6 C 0.081240 7 H 0.099562 8 C -0.461803 9 H 0.124938 10 H 0.119766 11 H 0.140057 12 O -0.448991 13 H 0.088304 14 C -0.557915 15 H 0.136301 16 H 0.139502 17 H 0.113689 18 H 0.109621 19 H 0.107076 20 H 0.105973 21 H 0.110377 22 H 0.112561 23 H 0.102216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034440 2 C -0.043523 3 C -0.023229 4 C 0.382104 5 C 0.232742 6 C 0.180802 8 C -0.077041 12 O -0.448991 14 C -0.168423 Electronic spatial extent (au): = 1235.6320 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4596 Y= 2.4498 Z= 1.3245 Tot= 3.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0449 YY= -62.1461 ZZ= -57.4502 XY= -3.2935 XZ= -1.6995 YZ= -3.2215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8355 YY= -3.2657 ZZ= 1.4302 XY= -3.2935 XZ= -1.6995 YZ= -3.2215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6139 YYY= 6.2178 ZZZ= -2.4587 XYY= 5.3476 XXY= -0.6748 XXZ= -0.0153 XZZ= -0.6207 YZZ= 1.4834 YYZ= 6.0136 XYZ= 2.6829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6517 YYYY= -610.7936 ZZZZ= -234.5180 XXXY= 1.0164 XXXZ= 0.0363 YYYX= -6.7521 YYYZ= -11.5226 ZZZX= 0.2915 ZZZY= 3.4807 XXYY= -247.6160 XXZZ= -186.5984 YYZZ= -142.1268 XXYZ= 0.5085 YYXZ= -8.6329 ZZXY= -1.3720 N-N= 4.807233727636D+02 E-N=-1.864808947392D+03 KE= 3.868739687394D+02 B after Tr= 0.028447 0.024097 -0.028139 Rot= 0.999924 -0.008683 0.001224 -0.008655 Ang= -1.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 H,8,B10,6,A9,1,D8,0 O,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 C,4,B13,3,A12,2,D11,0 H,14,B14,4,A13,3,D12,0 H,14,B15,4,A14,3,D13,0 H,14,B16,4,A15,3,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53178526 B2=1.5302797 B3=1.5452852 B4=1.52819572 B5=1.54419238 B6=1.09245061 B7=1.5402712 B8=1.0927502 B9=1.09154133 B10=1.0920142 B11=1.21220619 B12=1.09925305 B13=1.52547984 B14=1.09195747 B15=1.09018619 B16=1.09267513 B17=1.09672699 B18=1.093789 B19=1.09525638 B20=1.09366337 B21=1.09560573 B22=1.09446136 A1=111.08393008 A2=112.38527344 A3=109.72122407 A4=113.01682498 A5=109.13814432 A6=112.80380136 A7=109.79133013 A8=112.53455823 A9=110.89502507 A10=121.11148655 A11=106.88384978 A12=112.82850879 A13=110.93693812 A14=111.34818081 A15=110.31368098 A16=109.56643681 A17=110.58625306 A18=110.27640603 A19=109.64851428 A20=108.67944726 A21=110.69136373 D1=56.77572543 D2=-53.22369336 D3=-54.84495216 D4=165.32968351 D5=-74.96130857 D6=-60.70842574 D7=59.16432989 D8=-179.79463596 D9=131.11461685 D10=60.93487362 D11=-179.50281826 D12=61.78954434 D13=-178.82142531 D14=-58.22137303 D15=-64.21239357 D16=178.78713566 D17=66.80657664 D18=-176.59487877 D19=65.71818273 D20=-177.75830145 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H14O (R,R)-2,6-dimethylcyc lohexanone\\0,1\C,-0.0172240995,-0.004679378,-0.0069273636\C,-0.006237 8452,-0.0280732618,1.5246398472\C,1.4250915623,-0.0018456971,2.0653469 657\C,2.2229714889,1.2210065562,1.559455329\C,2.156607729,1.2848966462 ,0.0340386419\C,0.768471846,1.1859321263,-0.5982447351\H,0.9443818969, 1.0063605975,-1.6613806922\C,0.0148799965,2.5228088483,-0.4667330878\H ,-0.9346392338,2.4667797468,-1.0046707839\H,-0.2073901108,2.7773820633 ,0.571173919\H,0.5956975182,3.3412826105,-0.8971360523\O,3.1496866549, 1.4046569432,-0.6507208444\H,1.6959651013,2.1166103078,1.9179458614\C, 3.6555334238,1.2507361533,2.0828779097\H,4.2134505945,0.3758330984,1.7 428129208\H,4.1893360856,2.1327450788,1.7284475079\H,3.6601096841,1.25 72207398,3.1755242162\H,1.9497703911,-0.9153214504,1.7602498141\H,1.42 29960524,0.0028898819,3.1591237041\H,-0.5635870749,0.8272603244,1.9213 170895\H,-0.524267008,-0.9223254724,1.882492252\H,0.4297796226,-0.9346 549613,-0.3752818055\H,-1.0437222192,0.016441822,-0.3860067534\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-388.6377412\RMSD=9.380e-09\RMSF=8.836 e-06\Dipole=-1.029465,-0.1436177,0.6706931\Quadrupole=-2.0961164,2.136 3622,-0.0402458,-0.8091579,3.5045101,0.597431\PG=C01 [X(C8H14O1)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 50 minutes 55.1 seconds. Elapsed time: 0 days 0 hours 51 minutes 2.5 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:52:13 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/199226/Gau-1654599.chk" -------------------------------------- C8H14O (R,R)-2,6-dimethylcyclohexanone -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0172240995,-0.004679378,-0.0069273636 C,0,-0.0062378452,-0.0280732618,1.5246398472 C,0,1.4250915623,-0.0018456971,2.0653469657 C,0,2.2229714889,1.2210065562,1.559455329 C,0,2.156607729,1.2848966462,0.0340386419 C,0,0.768471846,1.1859321263,-0.5982447351 H,0,0.9443818969,1.0063605975,-1.6613806922 C,0,0.0148799965,2.5228088483,-0.4667330878 H,0,-0.9346392338,2.4667797468,-1.0046707839 H,0,-0.2073901108,2.7773820633,0.571173919 H,0,0.5956975182,3.3412826105,-0.8971360523 O,0,3.1496866549,1.4046569432,-0.6507208444 H,0,1.6959651013,2.1166103078,1.9179458614 C,0,3.6555334238,1.2507361533,2.0828779097 H,0,4.2134505945,0.3758330984,1.7428129208 H,0,4.1893360856,2.1327450788,1.7284475079 H,0,3.6601096841,1.2572207398,3.1755242162 H,0,1.9497703911,-0.9153214504,1.7602498141 H,0,1.4229960524,0.0028898819,3.1591237041 H,0,-0.5635870749,0.8272603244,1.9213170895 H,0,-0.524267008,-0.9223254724,1.882492252 H,0,0.4297796226,-0.9346549613,-0.3752818055 H,0,-1.0437222192,0.016441822,-0.3860067534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0953 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5453 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0967 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5282 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0993 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5255 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5286 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.2122 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.5403 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0928 calculate D2E/DX2 analytically ! ! R19 R(8,10) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(8,11) 1.092 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.092 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.0168 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.6794 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.6914 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.5497 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.2506 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.4149 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0839 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 110.2764 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.6485 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.5491 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.9644 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.2011 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3853 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.5664 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.5863 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 108.7253 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.9618 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.4219 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.7212 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 106.8838 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 112.8285 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 105.7028 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 112.4863 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 108.8107 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 116.7196 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 122.1687 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 121.1115 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 110.7068 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.1381 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 112.8038 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 105.4833 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.6587 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.7306 calculate D2E/DX2 analytically ! ! A34 A(6,8,9) 109.7913 calculate D2E/DX2 analytically ! ! A35 A(6,8,10) 112.5346 calculate D2E/DX2 analytically ! ! A36 A(6,8,11) 110.895 calculate D2E/DX2 analytically ! ! A37 A(9,8,10) 107.6444 calculate D2E/DX2 analytically ! ! A38 A(9,8,11) 107.8525 calculate D2E/DX2 analytically ! ! A39 A(10,8,11) 107.9552 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 110.9369 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 111.3482 calculate D2E/DX2 analytically ! ! A42 A(4,14,17) 110.3137 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 107.2657 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 108.3025 calculate D2E/DX2 analytically ! ! A45 A(16,14,17) 108.5571 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.845 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 66.8066 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -176.5949 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 65.7182 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.6303 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -56.0317 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -177.7583 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -56.1068 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 60.4918 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.6546 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 165.3297 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -74.9613 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -70.9825 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 44.6927 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 164.4017 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 173.3647 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -70.9602 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 48.7488 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 56.7757 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -64.2124 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 178.7871 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -65.2997 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 173.7122 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 56.7117 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 178.3411 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 57.353 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -59.6474 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -53.2237 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 60.9349 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -179.5028 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 68.2461 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,13) -177.5954 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,14) -58.033 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -176.1529 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,13) -61.9944 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,14) 57.5679 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 50.3581 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -129.4627 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -64.5567 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) 115.6225 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 176.8312 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,12) -2.9896 calculate D2E/DX2 analytically ! ! D43 D(3,4,14,15) 61.7895 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,16) -178.8214 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,17) -58.2214 calculate D2E/DX2 analytically ! ! D46 D(5,4,14,15) -62.995 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,16) 56.394 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,17) 176.994 calculate D2E/DX2 analytically ! ! D49 D(13,4,14,15) -179.7673 calculate D2E/DX2 analytically ! ! D50 D(13,4,14,16) -60.3783 calculate D2E/DX2 analytically ! ! D51 D(13,4,14,17) 60.2217 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) -48.7082 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -166.6386 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,8) 77.1188 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,1) 131.1146 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,7) 13.1843 calculate D2E/DX2 analytically ! ! D57 D(12,5,6,8) -103.0583 calculate D2E/DX2 analytically ! ! D58 D(1,6,8,9) -60.7084 calculate D2E/DX2 analytically ! ! D59 D(1,6,8,10) 59.1643 calculate D2E/DX2 analytically ! ! D60 D(1,6,8,11) -179.7946 calculate D2E/DX2 analytically ! ! D61 D(5,6,8,9) 174.6494 calculate D2E/DX2 analytically ! ! D62 D(5,6,8,10) -65.4778 calculate D2E/DX2 analytically ! ! D63 D(5,6,8,11) 55.5632 calculate D2E/DX2 analytically ! ! D64 D(7,6,8,9) 59.8095 calculate D2E/DX2 analytically ! ! D65 D(7,6,8,10) 179.6823 calculate D2E/DX2 analytically ! ! D66 D(7,6,8,11) -59.2767 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 -0.017224 -0.004679 -0.006927 2 6 0 -0.006238 -0.028073 1.524640 3 6 0 1.425092 -0.001846 2.065347 4 6 0 2.222971 1.221007 1.559455 5 6 0 2.156608 1.284897 0.034039 6 6 0 0.768472 1.185932 -0.598245 7 1 0 0.944382 1.006361 -1.661381 8 6 0 0.014880 2.522809 -0.466733 9 1 0 -0.934639 2.466780 -1.004671 10 1 0 -0.207390 2.777382 0.571174 11 1 0 0.595698 3.341283 -0.897136 12 8 0 3.149687 1.404657 -0.650721 13 1 0 1.695965 2.116610 1.917946 14 6 0 3.655533 1.250736 2.082878 15 1 0 4.213451 0.375833 1.742813 16 1 0 4.189336 2.132745 1.728448 17 1 0 3.660110 1.257221 3.175524 18 1 0 1.949770 -0.915321 1.760250 19 1 0 1.422996 0.002890 3.159124 20 1 0 -0.563587 0.827260 1.921317 21 1 0 -0.524267 -0.922325 1.882492 22 1 0 0.429780 -0.934655 -0.375282 23 1 0 -1.043722 0.016442 -0.386007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531785 0.000000 3 C 2.524798 1.530280 0.000000 4 C 2.995720 2.555540 1.545285 0.000000 5 C 2.527890 2.936611 2.513371 1.528196 0.000000 6 C 1.544192 2.565273 2.989429 2.602397 1.528561 7 H 2.164279 3.482019 3.890509 3.471981 2.102741 8 C 2.569173 3.236203 3.843697 3.267384 2.523925 9 H 2.818732 3.672007 4.592107 4.254080 3.468656 10 H 2.847847 2.969872 3.552697 3.050518 2.846843 11 H 3.516192 4.192837 4.543204 3.630211 2.744495 12 O 3.525624 4.092037 3.511339 2.403624 1.212206 13 H 3.337667 2.766198 2.140784 1.099253 2.110224 14 C 4.408231 3.918616 2.558152 1.525480 2.538836 15 H 4.594017 4.244586 2.832246 2.170241 2.824342 16 H 5.027450 4.723718 3.508707 2.174032 2.778822 17 H 5.024259 4.221315 2.795183 2.162951 3.482846 18 H 2.796650 2.160715 1.096727 2.163066 2.804202 19 H 3.478242 2.171452 1.093789 2.163957 3.456571 20 H 2.169968 1.095256 2.159399 2.837409 3.342261 21 H 2.160804 1.093663 2.163497 3.499363 3.933917 22 H 1.095606 2.149815 2.795970 3.406702 2.841811 23 H 1.094461 2.174609 3.479154 3.988369 3.468073 6 7 8 9 10 6 C 0.000000 7 H 1.092451 0.000000 8 C 1.540271 2.142609 0.000000 9 H 2.169410 2.468767 1.092750 0.000000 10 H 2.202853 3.073662 1.091541 1.763137 0.000000 11 H 2.182824 2.481433 1.092014 1.765857 1.766032 12 O 2.391815 2.458341 3.333336 4.234986 3.827188 13 H 2.838595 3.822187 2.945800 3.947706 2.423463 14 C 3.940526 4.629205 4.623099 5.664045 4.420189 15 H 4.243193 4.761608 5.207648 6.198674 5.165657 16 H 4.244086 4.825910 4.732552 5.816927 4.591954 17 H 4.754785 5.552815 5.306171 6.328411 4.904191 18 H 3.372422 4.051077 4.530341 5.234808 4.438840 19 H 3.993220 4.947048 4.634611 5.382043 4.129582 20 H 2.872493 3.891243 2.985346 3.374479 2.398487 21 H 3.502853 4.293692 4.204580 4.471035 3.937995 22 H 2.159008 2.384619 3.483470 3.718538 3.883424 23 H 2.167210 2.561069 2.721954 2.529585 3.039480 11 12 13 14 15 11 H 0.000000 12 O 3.214669 0.000000 13 H 3.261150 3.036154 0.000000 14 C 4.755362 2.784266 2.148685 0.000000 15 H 5.371346 2.814085 3.065732 1.091957 0.000000 16 H 4.611777 2.696558 2.500614 1.090186 1.757136 17 H 5.506405 3.862955 2.485542 1.092675 1.770789 18 H 5.197489 3.554557 3.046620 2.775882 2.606076 19 H 5.318132 4.411499 2.466343 2.774824 3.151454 20 H 3.950687 4.553808 2.601540 4.243396 4.801639 21 H 5.211431 5.032887 3.763751 4.715197 4.914336 22 H 4.310859 3.598075 4.021485 4.606948 4.529886 23 H 3.742127 4.425143 4.150276 5.449943 5.683212 16 17 18 19 20 16 H 0.000000 17 H 1.772189 0.000000 18 H 3.782509 3.106155 0.000000 19 H 3.773030 2.564818 1.754267 0.000000 20 H 4.932724 4.426908 3.062597 2.481585 0.000000 21 H 5.619185 4.891969 2.477065 2.505523 1.750458 22 H 5.288562 5.277080 2.621305 3.789128 3.060309 23 H 6.027815 6.029102 3.799421 4.318893 2.492328 21 22 23 21 H 0.000000 22 H 2.451102 0.000000 23 H 2.509423 1.753827 0.000000 Stoichiometry C8H14O Framework group C1[X(C8H14O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605806 0.708429 -0.728513 2 6 0 0.853515 1.797012 0.043115 3 6 0 -0.660288 1.597233 -0.058103 4 6 0 -1.104927 0.204736 0.443049 5 6 0 -0.306923 -0.881517 -0.277108 6 6 0 1.213030 -0.720439 -0.294241 7 1 0 1.573445 -1.433125 -1.039645 8 6 0 1.817008 -1.118306 1.065667 9 1 0 2.907888 -1.089294 1.008733 10 1 0 1.509856 -0.449304 1.871617 11 1 0 1.522994 -2.133486 1.340367 12 8 0 -0.842703 -1.826809 -0.814517 13 1 0 -0.812018 0.137461 1.500421 14 6 0 -2.611405 -0.009773 0.335356 15 1 0 -2.940148 0.046073 -0.704442 16 1 0 -2.900722 -0.990312 0.713965 17 1 0 -3.145100 0.754467 0.905485 18 1 0 -0.977163 1.713585 -1.101589 19 1 0 -1.188707 2.365936 0.513075 20 1 0 1.154188 1.792368 1.096282 21 1 0 1.127298 2.780951 -0.348046 22 1 0 1.387426 0.820615 -1.796257 23 1 0 2.687493 0.834289 -0.619165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691417 1.5633631 1.1003703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7233727636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 9.41D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199226/Gau-1654599.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) = -388.637741222 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 327 NOA= 35 NOB= 35 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.73922552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.42D-14 1.39D-09 XBig12= 6.76D+01 2.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.42D-14 1.39D-09 XBig12= 7.83D+00 5.87D-01. 69 vectors produced by pass 2 Test12= 1.42D-14 1.39D-09 XBig12= 9.51D-02 3.59D-02. 69 vectors produced by pass 3 Test12= 1.42D-14 1.39D-09 XBig12= 2.48D-04 2.04D-03. 69 vectors produced by pass 4 Test12= 1.42D-14 1.39D-09 XBig12= 3.78D-07 6.84D-05. 40 vectors produced by pass 5 Test12= 1.42D-14 1.39D-09 XBig12= 3.92D-10 2.17D-06. 7 vectors produced by pass 6 Test12= 1.42D-14 1.39D-09 XBig12= 4.92D-13 8.53D-08. 3 vectors produced by pass 7 Test12= 1.42D-14 1.39D-09 XBig12= 5.79D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 395 with 72 vectors. Isotropic polarizability for W= 0.000000 94.80 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11225 -10.25374 -10.18472 -10.18344 -10.17808 Alpha occ. eigenvalues -- -10.17718 -10.17546 -10.17248 -10.15786 -1.04534 Alpha occ. eigenvalues -- -0.84514 -0.79069 -0.75444 -0.68877 -0.66952 Alpha occ. eigenvalues -- -0.61071 -0.59094 -0.52421 -0.48303 -0.47440 Alpha occ. eigenvalues -- -0.45918 -0.44726 -0.43664 -0.41519 -0.41395 Alpha occ. eigenvalues -- -0.39538 -0.38420 -0.37751 -0.37119 -0.36107 Alpha occ. eigenvalues -- -0.34473 -0.33532 -0.32756 -0.32262 -0.24470 Alpha virt. eigenvalues -- -0.02649 -0.00222 0.01072 0.01572 0.02000 Alpha virt. eigenvalues -- 0.03754 0.04105 0.04398 0.05214 0.05485 Alpha virt. eigenvalues -- 0.06615 0.07372 0.08094 0.08442 0.08561 Alpha virt. eigenvalues -- 0.09177 0.09855 0.10495 0.11460 0.12456 Alpha virt. eigenvalues -- 0.13055 0.13153 0.13307 0.14178 0.15176 Alpha virt. eigenvalues -- 0.15410 0.16475 0.16994 0.17545 0.17731 Alpha virt. eigenvalues -- 0.18198 0.18625 0.18840 0.19175 0.20242 Alpha virt. eigenvalues -- 0.20565 0.21660 0.22364 0.22776 0.23236 Alpha virt. eigenvalues -- 0.23583 0.24055 0.25015 0.25600 0.26110 Alpha virt. eigenvalues -- 0.26433 0.27354 0.28392 0.28967 0.29425 Alpha virt. eigenvalues -- 0.31047 0.32075 0.32324 0.33255 0.34571 Alpha virt. eigenvalues -- 0.34785 0.36048 0.37919 0.38813 0.40053 Alpha virt. eigenvalues -- 0.40925 0.41695 0.43898 0.45307 0.45854 Alpha virt. eigenvalues -- 0.47738 0.48631 0.49141 0.50556 0.51424 Alpha virt. eigenvalues -- 0.53439 0.53880 0.55515 0.56216 0.56938 Alpha virt. eigenvalues -- 0.57580 0.58153 0.58600 0.60592 0.61164 Alpha virt. eigenvalues -- 0.61388 0.62770 0.63750 0.64937 0.64997 Alpha virt. eigenvalues -- 0.66528 0.67012 0.67707 0.68212 0.70866 Alpha virt. eigenvalues -- 0.71592 0.71749 0.72106 0.72909 0.73882 Alpha virt. eigenvalues -- 0.74376 0.75435 0.76562 0.79161 0.80985 Alpha virt. eigenvalues -- 0.81432 0.82526 0.85086 0.86078 0.87115 Alpha virt. eigenvalues -- 0.90831 0.90929 0.92267 0.94309 0.96567 Alpha virt. eigenvalues -- 0.98094 1.01607 1.02844 1.05698 1.07390 Alpha virt. eigenvalues -- 1.10413 1.11706 1.13313 1.13624 1.15355 Alpha virt. eigenvalues -- 1.17259 1.17880 1.18810 1.21233 1.21813 Alpha virt. eigenvalues -- 1.22535 1.25066 1.25315 1.28478 1.29237 Alpha virt. eigenvalues -- 1.30760 1.32211 1.32660 1.34045 1.34867 Alpha virt. eigenvalues -- 1.36424 1.37435 1.38173 1.39584 1.40525 Alpha virt. eigenvalues -- 1.42273 1.43015 1.44030 1.46347 1.48496 Alpha virt. eigenvalues -- 1.51043 1.52146 1.53069 1.55273 1.58608 Alpha virt. eigenvalues -- 1.63209 1.73206 1.74290 1.76317 1.78101 Alpha virt. eigenvalues -- 1.79838 1.81456 1.85489 1.86433 1.87032 Alpha virt. eigenvalues -- 1.88677 1.92129 1.94235 1.96605 1.99530 Alpha virt. eigenvalues -- 2.01347 2.05842 2.07092 2.09569 2.10399 Alpha virt. eigenvalues -- 2.15949 2.18642 2.21082 2.22243 2.22998 Alpha virt. eigenvalues -- 2.25090 2.25632 2.27317 2.29831 2.31467 Alpha virt. eigenvalues -- 2.31632 2.35113 2.35583 2.36994 2.38807 Alpha virt. eigenvalues -- 2.39694 2.41339 2.42998 2.46006 2.46958 Alpha virt. eigenvalues -- 2.49105 2.50280 2.54028 2.55305 2.58201 Alpha virt. eigenvalues -- 2.59926 2.60335 2.67270 2.70668 2.71526 Alpha virt. eigenvalues -- 2.72702 2.76441 2.78706 2.80292 2.81852 Alpha virt. eigenvalues -- 2.84229 2.85738 2.86296 2.87727 2.91787 Alpha virt. eigenvalues -- 2.93865 2.96817 2.99528 3.02551 3.03757 Alpha virt. eigenvalues -- 3.10618 3.18067 3.23520 3.26600 3.27098 Alpha virt. eigenvalues -- 3.29396 3.31407 3.32287 3.34981 3.35575 Alpha virt. eigenvalues -- 3.36198 3.37480 3.40056 3.43707 3.45944 Alpha virt. eigenvalues -- 3.46815 3.48191 3.50445 3.51944 3.55141 Alpha virt. eigenvalues -- 3.56614 3.57589 3.58520 3.59466 3.60870 Alpha virt. eigenvalues -- 3.61530 3.65068 3.65291 3.66362 3.68436 Alpha virt. eigenvalues -- 3.69074 3.71698 3.74690 3.75161 3.77371 Alpha virt. eigenvalues -- 3.79228 3.83135 3.85781 3.87066 3.91088 Alpha virt. eigenvalues -- 3.92277 3.96371 4.02770 4.08018 4.13052 Alpha virt. eigenvalues -- 4.22186 4.23075 4.24139 4.25339 4.26518 Alpha virt. eigenvalues -- 4.26751 4.28459 4.31491 4.35346 4.42242 Alpha virt. eigenvalues -- 4.44904 4.48028 4.53311 4.55915 4.60032 Alpha virt. eigenvalues -- 5.13561 5.40953 6.03006 6.84860 6.88304 Alpha virt. eigenvalues -- 7.08538 7.25434 7.26602 23.82545 23.94923 Alpha virt. eigenvalues -- 23.97475 23.99423 24.01331 24.04872 24.08387 Alpha virt. eigenvalues -- 24.12725 50.05392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.603611 -0.062556 -0.005142 -0.027178 -0.038510 0.053093 2 C -0.062556 5.572430 -0.005114 0.110938 -0.074495 0.133126 3 C -0.005142 -0.005114 5.648881 -0.046539 0.143632 -0.092077 4 C -0.027178 0.110938 -0.046539 5.177421 0.108318 0.062365 5 C -0.038510 -0.074495 0.143632 0.108318 5.416400 0.118940 6 C 0.053093 0.133126 -0.092077 0.062365 0.118940 5.174793 7 H -0.012580 0.006544 -0.005618 -0.006295 -0.090618 0.490624 8 C -0.009549 0.007823 -0.025112 0.011298 -0.110112 0.153410 9 H -0.006076 -0.004107 -0.002826 -0.000452 0.024725 -0.052104 10 H -0.008933 -0.004611 0.004480 0.004191 -0.036420 0.009941 11 H 0.011047 0.000567 -0.001827 0.000485 -0.005685 -0.046175 12 O -0.036288 0.013253 -0.058370 0.031508 0.421469 0.023744 13 H 0.009465 -0.015498 -0.070285 0.432515 -0.072324 0.012686 14 C 0.016499 -0.115899 0.009572 0.069835 -0.051638 -0.057407 15 H -0.000322 -0.009061 -0.008707 -0.030181 -0.027518 -0.001115 16 H 0.000721 -0.001949 0.020983 -0.037867 -0.017143 0.000869 17 H 0.001152 0.004511 -0.027737 -0.037938 0.031870 0.000005 18 H 0.011180 -0.055351 0.430186 -0.062133 0.000856 -0.001193 19 H 0.008056 -0.014421 0.418874 -0.053680 0.009111 -0.000521 20 H -0.064752 0.462942 -0.078873 0.004044 -0.000114 0.027706 21 H -0.030078 0.411159 -0.027711 0.000586 0.004480 -0.005313 22 H 0.419807 -0.054672 0.002762 -0.006226 0.006295 -0.024962 23 H 0.416550 -0.045687 0.016496 0.001183 0.005740 -0.061677 7 8 9 10 11 12 1 C -0.012580 -0.009549 -0.006076 -0.008933 0.011047 -0.036288 2 C 0.006544 0.007823 -0.004107 -0.004611 0.000567 0.013253 3 C -0.005618 -0.025112 -0.002826 0.004480 -0.001827 -0.058370 4 C -0.006295 0.011298 -0.000452 0.004191 0.000485 0.031508 5 C -0.090618 -0.110112 0.024725 -0.036420 -0.005685 0.421469 6 C 0.490624 0.153410 -0.052104 0.009941 -0.046175 0.023744 7 H 0.593412 -0.042864 -0.007236 0.007283 -0.005968 -0.005336 8 C -0.042864 5.325390 0.413279 0.401802 0.422606 -0.061570 9 H -0.007236 0.413279 0.564938 -0.032709 -0.025340 -0.001153 10 H 0.007283 0.401802 -0.032709 0.568994 -0.032258 0.000573 11 H -0.005968 0.422606 -0.025340 -0.032258 0.540699 0.002605 12 O -0.005336 -0.061570 -0.001153 0.000573 0.002605 8.161207 13 H -0.000129 -0.005134 0.000114 -0.001624 0.000367 -0.002955 14 C -0.004412 -0.020779 -0.000439 0.001647 -0.000968 -0.031590 15 H 0.000008 0.000876 0.000001 -0.000001 0.000001 -0.003549 16 H -0.000001 0.000085 -0.000003 0.000021 0.000014 -0.003309 17 H 0.000022 0.000192 -0.000001 0.000035 -0.000002 0.000696 18 H -0.000214 -0.001769 0.000021 -0.000094 0.000017 0.000005 19 H 0.000102 0.000344 -0.000014 0.000005 -0.000004 -0.000795 20 H -0.000376 -0.013385 0.000411 -0.001435 -0.000092 -0.000633 21 H -0.000200 0.004280 -0.000059 0.000016 0.000028 0.000146 22 H -0.011279 0.000716 0.000069 -0.000428 -0.000294 -0.000208 23 H -0.004429 0.009975 0.004022 -0.000243 0.000119 -0.000460 13 14 15 16 17 18 1 C 0.009465 0.016499 -0.000322 0.000721 0.001152 0.011180 2 C -0.015498 -0.115899 -0.009061 -0.001949 0.004511 -0.055351 3 C -0.070285 0.009572 -0.008707 0.020983 -0.027737 0.430186 4 C 0.432515 0.069835 -0.030181 -0.037867 -0.037938 -0.062133 5 C -0.072324 -0.051638 -0.027518 -0.017143 0.031870 0.000856 6 C 0.012686 -0.057407 -0.001115 0.000869 0.000005 -0.001193 7 H -0.000129 -0.004412 0.000008 -0.000001 0.000022 -0.000214 8 C -0.005134 -0.020779 0.000876 0.000085 0.000192 -0.001769 9 H 0.000114 -0.000439 0.000001 -0.000003 -0.000001 0.000021 10 H -0.001624 0.001647 -0.000001 0.000021 0.000035 -0.000094 11 H 0.000367 -0.000968 0.000001 0.000014 -0.000002 0.000017 12 O -0.002955 -0.031590 -0.003549 -0.003309 0.000696 0.000005 13 H 0.618128 0.014037 0.007677 -0.006400 -0.007049 0.007775 14 C 0.014037 5.456797 0.451803 0.418976 0.394343 0.014680 15 H 0.007677 0.451803 0.541482 -0.027359 -0.033445 0.003425 16 H -0.006400 0.418976 -0.027359 0.541430 -0.028094 -0.000360 17 H -0.007049 0.394343 -0.033445 -0.028094 0.583315 0.000101 18 H 0.007775 0.014680 0.003425 -0.000360 0.000101 0.580753 19 H -0.008186 -0.016981 -0.000308 -0.000129 0.004323 -0.038815 20 H -0.001081 0.006012 0.000002 -0.000005 0.000051 0.007457 21 H 0.000147 -0.001345 0.000027 0.000018 -0.000036 -0.006749 22 H -0.000484 0.006132 -0.000031 0.000003 0.000001 0.000665 23 H -0.000066 -0.000959 -0.000005 -0.000003 -0.000001 -0.000063 19 20 21 22 23 1 C 0.008056 -0.064752 -0.030078 0.419807 0.416550 2 C -0.014421 0.462942 0.411159 -0.054672 -0.045687 3 C 0.418874 -0.078873 -0.027711 0.002762 0.016496 4 C -0.053680 0.004044 0.000586 -0.006226 0.001183 5 C 0.009111 -0.000114 0.004480 0.006295 0.005740 6 C -0.000521 0.027706 -0.005313 -0.024962 -0.061677 7 H 0.000102 -0.000376 -0.000200 -0.011279 -0.004429 8 C 0.000344 -0.013385 0.004280 0.000716 0.009975 9 H -0.000014 0.000411 -0.000059 0.000069 0.004022 10 H 0.000005 -0.001435 0.000016 -0.000428 -0.000243 11 H -0.000004 -0.000092 0.000028 -0.000294 0.000119 12 O -0.000795 -0.000633 0.000146 -0.000208 -0.000460 13 H -0.008186 -0.001081 0.000147 -0.000484 -0.000066 14 C -0.016981 0.006012 -0.001345 0.006132 -0.000959 15 H -0.000308 0.000002 0.000027 -0.000031 -0.000005 16 H -0.000129 -0.000005 0.000018 0.000003 -0.000003 17 H 0.004323 0.000051 -0.000036 0.000001 -0.000001 18 H -0.038815 0.007457 -0.006749 0.000665 -0.000063 19 H 0.597729 -0.006461 -0.004825 0.000024 -0.000504 20 H -0.006461 0.591295 -0.039269 0.007304 -0.006721 21 H -0.004825 -0.039269 0.595344 -0.007367 -0.003656 22 H 0.000024 0.007304 -0.007367 0.585567 -0.035953 23 H -0.000504 -0.006721 -0.003656 -0.035953 0.604127 Mulliken charges: 1 1 C -0.249218 2 C -0.259873 3 C -0.239926 4 C 0.293801 5 C 0.232742 6 C 0.081240 7 H 0.099562 8 C -0.461803 9 H 0.124938 10 H 0.119766 11 H 0.140057 12 O -0.448991 13 H 0.088303 14 C -0.557914 15 H 0.136300 16 H 0.139501 17 H 0.113689 18 H 0.109621 19 H 0.107076 20 H 0.105973 21 H 0.110377 22 H 0.112561 23 H 0.102216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034440 2 C -0.043523 3 C -0.023229 4 C 0.382105 5 C 0.232742 6 C 0.180801 8 C -0.077041 12 O -0.448991 14 C -0.168423 APT charges: 1 1 C 0.112126 2 C 0.083630 3 C 0.114106 4 C -0.040745 5 C 0.717820 6 C -0.044352 7 H -0.043331 8 C 0.059422 9 H -0.020697 10 H -0.008059 11 H -0.007554 12 O -0.673781 13 H -0.028357 14 C 0.061346 15 H -0.009015 16 H -0.006515 17 H -0.022719 18 H -0.034006 19 H -0.043666 20 H -0.036265 21 H -0.044186 22 H -0.039982 23 H -0.045219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026924 2 C 0.003178 3 C 0.036435 4 C -0.069102 5 C 0.717820 6 C -0.087683 8 C 0.023111 12 O -0.673781 14 C 0.023097 Electronic spatial extent (au): = 1235.6320 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4596 Y= 2.4498 Z= 1.3245 Tot= 3.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0449 YY= -62.1461 ZZ= -57.4502 XY= -3.2935 XZ= -1.6995 YZ= -3.2215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8355 YY= -3.2657 ZZ= 1.4302 XY= -3.2935 XZ= -1.6995 YZ= -3.2215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6140 YYY= 6.2177 ZZZ= -2.4587 XYY= 5.3476 XXY= -0.6748 XXZ= -0.0153 XZZ= -0.6207 YZZ= 1.4834 YYZ= 6.0136 XYZ= 2.6829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -870.6522 YYYY= -610.7939 ZZZZ= -234.5181 XXXY= 1.0164 XXXZ= 0.0364 YYYX= -6.7522 YYYZ= -11.5226 ZZZX= 0.2915 ZZZY= 3.4807 XXYY= -247.6161 XXZZ= -186.5984 YYZZ= -142.1268 XXYZ= 0.5085 YYXZ= -8.6329 ZZXY= -1.3720 N-N= 4.807233727636D+02 E-N=-1.864808928425D+03 KE= 3.868739636068D+02 Exact polarizability: 104.034 0.902 97.418 0.760 1.636 82.952 Approx polarizability: 133.692 4.755 138.073 3.622 6.939 128.630 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 --- -3.4132 -0.0015 -0.0007 0.0005 4.9097 8.5993 Low frequencies --- 72.7790 124.3577 193.6983 Diagonal vibrational polarizability: 5.0604926 5.6275653 13.9399683 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 -- 72.7714 124.3572 193.6982 Red. masses -- 4.6067 2.3363 1.3046 Frc consts -- 0.0144 0.0213 0.0288 IR Inten -- 2.9225 0.1653 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 -0.08 -0.05 -0.13 0.02 0.02 -0.01 2 6 0.01 0.02 0.12 0.06 -0.05 0.00 0.01 0.01 -0.01 3 6 0.01 0.06 0.04 0.04 0.00 0.19 0.01 0.00 -0.00 4 6 -0.05 0.04 -0.06 -0.01 -0.04 0.03 0.02 -0.01 -0.03 5 6 -0.01 -0.01 0.05 -0.00 -0.03 0.01 0.00 -0.01 -0.05 6 6 -0.01 0.05 -0.09 -0.01 -0.03 0.02 -0.00 0.02 -0.03 7 1 -0.07 0.11 -0.18 0.01 -0.09 0.08 0.04 0.01 -0.01 8 6 0.08 -0.10 -0.18 0.02 0.16 0.05 -0.10 0.02 0.02 9 1 0.08 -0.06 -0.24 0.02 0.24 0.05 -0.09 0.02 0.10 10 1 0.11 -0.20 -0.08 -0.03 0.21 -0.01 -0.16 0.02 -0.01 11 1 0.12 -0.14 -0.29 0.11 0.16 0.15 -0.12 0.02 -0.01 12 8 0.02 -0.18 0.31 -0.01 -0.01 -0.03 0.02 -0.07 0.03 13 1 -0.16 0.00 -0.03 -0.10 -0.16 0.05 0.06 -0.05 -0.05 14 6 -0.04 0.07 -0.22 -0.01 0.03 -0.13 0.01 0.01 0.05 15 1 0.07 0.10 -0.25 0.09 0.14 -0.16 -0.13 0.55 0.12 16 1 -0.10 0.07 -0.27 -0.09 0.01 -0.25 0.09 -0.19 -0.42 17 1 -0.09 0.07 -0.26 -0.03 -0.00 -0.11 0.07 -0.29 0.50 18 1 0.06 0.13 0.03 -0.08 0.17 0.24 0.01 0.03 0.00 19 1 -0.00 0.03 0.06 0.15 -0.05 0.36 0.01 -0.01 0.02 20 1 -0.03 -0.11 0.13 0.21 -0.10 -0.04 0.02 0.02 -0.01 21 1 0.04 0.05 0.24 0.03 -0.05 0.00 0.01 0.02 -0.01 22 1 -0.03 0.18 0.03 -0.29 -0.09 -0.09 0.04 0.03 -0.01 23 1 -0.01 0.06 0.01 -0.06 -0.05 -0.34 0.02 0.01 0.02 4 5 6 A A A Frequencies -- 210.5089 219.0548 262.3155 Red. masses -- 1.0935 1.7487 2.3045 Frc consts -- 0.0285 0.0494 0.0934 IR Inten -- 0.0302 0.5451 0.6512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 -0.04 0.03 0.00 0.01 0.02 2 6 -0.02 -0.00 -0.00 -0.04 -0.02 -0.02 0.01 -0.09 0.16 3 6 -0.02 -0.01 -0.00 -0.03 -0.02 -0.06 0.03 -0.06 -0.10 4 6 -0.02 -0.00 0.01 -0.03 0.02 0.03 -0.02 -0.03 -0.06 5 6 -0.00 0.01 0.02 -0.01 0.00 0.07 -0.03 -0.05 -0.05 6 6 -0.00 -0.01 0.02 0.01 -0.04 0.07 -0.01 -0.00 -0.03 7 1 -0.04 -0.01 0.01 -0.04 -0.02 0.04 0.02 -0.01 -0.01 8 6 0.06 -0.00 -0.01 0.17 -0.04 -0.00 0.06 0.16 -0.02 9 1 0.06 -0.51 -0.23 0.16 0.29 -0.06 0.05 0.21 -0.09 10 1 0.52 0.32 -0.10 0.02 -0.24 0.11 0.08 0.25 -0.09 11 1 -0.34 0.19 0.27 0.48 -0.16 -0.13 0.13 0.18 0.14 12 8 -0.00 0.02 -0.01 -0.02 0.07 -0.04 -0.01 -0.07 -0.04 13 1 -0.03 0.00 0.02 -0.07 0.08 0.04 0.03 -0.00 -0.07 14 6 -0.02 -0.00 -0.03 -0.04 0.04 -0.03 -0.05 0.11 0.08 15 1 -0.01 0.15 -0.02 -0.04 0.40 -0.01 -0.16 0.07 0.12 16 1 -0.01 -0.06 -0.18 -0.03 -0.10 -0.38 -0.13 0.17 0.20 17 1 -0.03 -0.09 0.08 -0.04 -0.16 0.23 0.10 0.21 0.08 18 1 -0.01 -0.03 -0.00 0.01 -0.11 -0.08 0.22 -0.13 -0.16 19 1 -0.02 0.00 -0.02 -0.06 0.03 -0.15 -0.07 -0.03 -0.23 20 1 -0.02 0.02 -0.00 -0.07 0.01 -0.01 -0.13 -0.32 0.19 21 1 -0.02 -0.01 -0.02 -0.02 -0.03 -0.03 0.10 -0.03 0.39 22 1 0.03 -0.01 0.01 -0.04 -0.08 0.02 -0.03 0.12 0.04 23 1 0.00 0.00 0.04 -0.03 -0.02 0.01 0.01 -0.03 0.01 7 8 9 A A A Frequencies -- 293.6450 337.5365 367.4716 Red. masses -- 2.5882 2.4545 2.0508 Frc consts -- 0.1315 0.1648 0.1632 IR Inten -- 2.4326 0.2527 0.2553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.14 -0.04 -0.05 -0.09 0.05 -0.10 2 6 -0.07 0.07 -0.09 -0.01 -0.02 0.05 -0.02 -0.02 0.05 3 6 -0.05 -0.04 0.07 -0.03 0.16 -0.03 0.01 -0.10 -0.06 4 6 -0.01 -0.07 0.00 -0.01 0.09 -0.15 0.04 -0.03 0.12 5 6 0.02 -0.07 -0.02 0.03 0.02 -0.04 0.05 0.01 0.08 6 6 0.02 0.01 0.04 0.02 -0.03 0.09 0.02 0.04 -0.01 7 1 0.05 0.05 0.02 0.03 -0.03 0.09 0.00 0.04 -0.02 8 6 0.03 -0.07 0.02 0.04 -0.10 0.07 -0.09 -0.05 0.01 9 1 0.03 -0.12 -0.00 0.04 -0.20 0.03 -0.08 -0.19 0.12 10 1 0.07 -0.11 0.06 0.12 -0.12 0.12 -0.10 -0.08 0.03 11 1 -0.01 -0.08 -0.04 -0.04 -0.09 0.02 -0.24 -0.04 -0.10 12 8 0.12 -0.10 -0.07 0.10 -0.03 -0.02 0.06 0.05 0.00 13 1 0.01 -0.14 -0.01 0.07 0.11 -0.17 -0.00 0.06 0.14 14 6 -0.05 0.23 0.04 -0.00 -0.02 0.06 0.06 0.05 -0.03 15 1 -0.06 0.24 0.04 -0.19 -0.09 0.11 0.20 0.13 -0.07 16 1 -0.33 0.34 0.14 0.16 -0.03 0.15 -0.08 0.06 -0.12 17 1 0.16 0.42 -0.02 0.03 -0.05 0.13 0.04 0.08 -0.07 18 1 -0.18 0.01 0.11 -0.02 0.33 -0.01 0.15 -0.35 -0.14 19 1 -0.03 -0.11 0.17 0.01 0.09 0.10 -0.13 -0.02 -0.31 20 1 0.02 0.26 -0.11 -0.05 -0.20 0.06 -0.05 -0.17 0.05 21 1 -0.18 0.03 -0.27 0.14 -0.01 0.19 -0.03 0.03 0.18 22 1 0.03 -0.05 0.01 -0.45 -0.12 -0.00 -0.37 0.02 -0.05 23 1 -0.03 0.07 0.06 -0.12 0.04 -0.37 -0.07 0.10 -0.37 10 11 12 A A A Frequencies -- 398.4860 469.5810 533.2013 Red. masses -- 4.4189 2.8123 3.8084 Frc consts -- 0.4134 0.3654 0.6379 IR Inten -- 5.8644 1.3973 3.2208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 0.12 -0.05 0.06 0.02 -0.10 -0.15 0.11 2 6 -0.09 0.15 0.06 0.17 0.18 0.02 -0.02 -0.01 0.01 3 6 -0.01 0.03 -0.02 0.17 -0.03 -0.02 -0.02 0.11 -0.01 4 6 0.21 -0.03 -0.05 -0.05 -0.03 0.00 0.03 0.10 0.12 5 6 0.01 -0.13 -0.07 -0.10 -0.06 0.03 -0.02 0.00 0.08 6 6 -0.02 -0.09 0.01 -0.12 0.08 0.08 -0.19 -0.08 -0.04 7 1 0.16 0.03 -0.02 -0.10 0.12 0.05 -0.30 -0.08 -0.08 8 6 0.04 0.01 0.03 0.01 -0.01 -0.00 -0.08 0.07 -0.14 9 1 0.03 0.03 -0.03 0.01 -0.03 -0.16 -0.10 0.22 -0.28 10 1 0.07 0.11 -0.03 0.14 -0.08 0.11 -0.07 0.15 -0.21 11 1 0.08 0.04 0.17 0.05 -0.04 -0.06 0.08 0.07 0.04 12 8 -0.22 -0.05 -0.01 0.00 -0.08 -0.06 0.23 -0.05 -0.07 13 1 0.28 -0.04 -0.07 -0.07 -0.06 0.01 0.04 0.18 0.11 14 6 0.27 0.04 -0.06 -0.07 -0.07 0.01 0.10 0.02 -0.00 15 1 0.34 0.07 -0.08 -0.10 -0.13 0.02 0.26 -0.01 -0.05 16 1 0.18 0.05 -0.10 0.04 -0.09 0.03 0.15 -0.03 -0.08 17 1 0.29 0.07 -0.09 -0.14 -0.12 0.02 -0.08 -0.06 -0.07 18 1 0.02 -0.01 -0.03 0.36 -0.15 -0.09 -0.01 0.01 -0.02 19 1 -0.19 -0.09 -0.03 0.01 0.02 -0.23 -0.02 0.15 -0.07 20 1 -0.11 0.29 0.07 0.29 0.39 -0.01 -0.06 0.10 0.02 21 1 -0.05 0.08 -0.09 0.03 0.12 -0.22 0.13 -0.11 -0.12 22 1 -0.24 0.05 0.13 -0.28 0.04 0.06 0.09 -0.05 0.09 23 1 -0.16 0.03 0.02 0.00 -0.11 -0.25 -0.10 -0.29 0.29 13 14 15 A A A Frequencies -- 627.7113 669.1429 741.9169 Red. masses -- 2.2140 3.3238 2.8392 Frc consts -- 0.5140 0.8768 0.9208 IR Inten -- 1.0252 0.2634 2.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.07 -0.06 -0.10 0.09 -0.02 0.04 0.01 2 6 0.01 0.06 0.06 -0.01 -0.07 0.03 0.02 0.04 -0.02 3 6 -0.00 0.03 0.02 0.03 -0.17 0.04 0.04 -0.02 -0.07 4 6 -0.04 0.03 0.01 0.03 -0.08 -0.17 0.03 -0.10 -0.14 5 6 0.10 -0.02 0.00 0.03 0.22 -0.09 0.07 -0.13 0.28 6 6 0.15 -0.15 -0.12 -0.08 0.04 0.04 -0.02 -0.00 0.02 7 1 0.15 -0.08 -0.19 -0.15 0.01 0.04 -0.12 0.04 -0.07 8 6 -0.00 -0.00 -0.04 -0.03 0.03 -0.05 -0.05 0.02 -0.09 9 1 0.01 0.04 0.24 -0.04 0.09 -0.23 -0.04 -0.01 0.04 10 1 -0.23 0.20 -0.30 0.08 -0.01 0.02 -0.13 0.05 -0.14 11 1 -0.06 0.07 0.16 0.07 -0.00 -0.05 -0.12 0.05 -0.08 12 8 0.00 0.04 0.02 0.05 0.13 0.12 -0.00 0.09 -0.02 13 1 -0.15 0.05 0.04 0.06 -0.27 -0.18 -0.16 0.23 -0.06 14 6 -0.12 -0.01 0.01 0.04 -0.00 -0.02 -0.00 -0.02 -0.03 15 1 -0.19 -0.01 0.03 -0.19 0.01 0.06 -0.30 0.04 0.07 16 1 -0.11 0.00 0.05 0.01 0.06 0.11 -0.05 0.04 0.11 17 1 -0.08 -0.00 0.04 0.28 0.09 0.08 0.29 0.06 0.14 18 1 0.17 -0.08 -0.05 0.12 -0.13 0.01 -0.15 0.39 0.04 19 1 -0.10 0.10 -0.16 -0.05 -0.20 0.01 0.12 -0.28 0.36 20 1 0.09 0.42 0.04 0.10 0.30 -0.00 -0.07 -0.07 0.01 21 1 -0.03 -0.07 -0.30 -0.19 -0.16 -0.33 0.06 0.07 0.11 22 1 -0.25 0.03 0.12 -0.23 -0.10 0.12 0.05 0.04 0.00 23 1 -0.02 0.04 -0.16 -0.04 -0.11 -0.09 -0.02 -0.06 0.08 16 17 18 A A A Frequencies -- 828.0776 848.6286 867.3677 Red. masses -- 2.3387 2.0219 1.6038 Frc consts -- 0.9448 0.8579 0.7109 IR Inten -- 0.6905 1.0449 11.7413 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.14 -0.01 0.07 -0.07 0.16 0.02 0.02 2 6 0.02 0.18 0.04 -0.08 -0.05 0.03 0.01 0.02 0.04 3 6 -0.06 0.03 0.03 0.06 -0.10 0.09 -0.06 -0.07 -0.06 4 6 0.02 -0.07 -0.03 -0.04 0.13 -0.07 -0.03 0.03 0.00 5 6 0.01 0.06 0.00 -0.05 -0.02 0.06 -0.09 0.03 0.02 6 6 -0.10 -0.15 -0.03 -0.02 -0.04 -0.04 -0.01 -0.03 0.00 7 1 -0.28 -0.27 -0.00 -0.13 -0.08 -0.05 -0.18 -0.06 -0.05 8 6 0.01 -0.07 0.07 0.03 -0.03 0.05 -0.00 -0.03 -0.01 9 1 -0.00 0.12 -0.05 0.04 -0.02 0.15 -0.00 0.09 0.02 10 1 0.01 0.08 -0.05 -0.06 0.03 -0.03 -0.05 0.10 -0.13 11 1 0.19 -0.05 0.33 0.01 -0.01 0.12 0.07 0.00 0.17 12 8 0.05 0.04 0.03 0.02 -0.02 -0.03 0.01 -0.02 -0.01 13 1 0.00 -0.17 -0.03 -0.21 0.10 -0.02 0.09 0.15 -0.02 14 6 -0.00 -0.03 -0.01 0.08 0.07 -0.03 0.05 0.02 0.02 15 1 -0.08 0.05 0.02 -0.18 -0.16 0.05 0.17 -0.01 -0.03 16 1 -0.15 0.04 0.03 0.53 -0.01 0.11 0.09 -0.02 -0.06 17 1 0.18 0.08 0.03 -0.05 -0.12 0.10 -0.09 -0.03 -0.05 18 1 0.06 -0.14 -0.03 0.24 -0.10 0.02 -0.27 0.18 0.04 19 1 -0.33 -0.04 -0.13 0.00 -0.03 -0.06 0.09 -0.18 0.23 20 1 0.04 -0.12 0.04 0.17 0.10 -0.05 -0.19 0.20 0.10 21 1 0.03 0.28 0.30 -0.39 -0.03 -0.13 -0.13 0.04 -0.01 22 1 0.25 0.05 -0.17 0.18 0.16 -0.10 -0.36 0.02 0.12 23 1 0.05 -0.14 0.05 -0.04 0.14 0.17 0.21 0.03 -0.51 19 20 21 A A A Frequencies -- 903.1367 953.6984 971.4734 Red. masses -- 2.2400 1.6927 1.5051 Frc consts -- 1.0765 0.9071 0.8369 IR Inten -- 1.7441 7.7943 12.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 0.06 0.01 0.00 0.04 -0.02 -0.02 0.06 2 6 -0.02 -0.02 -0.08 -0.02 0.08 -0.06 0.05 0.02 -0.07 3 6 0.16 -0.05 -0.07 0.04 -0.07 0.03 -0.03 0.02 0.02 4 6 0.04 -0.02 0.04 0.03 0.06 0.02 -0.06 -0.03 0.00 5 6 -0.01 0.06 -0.05 0.07 -0.02 -0.05 -0.09 0.04 0.01 6 6 -0.05 -0.05 -0.07 0.03 -0.05 0.08 0.03 0.05 0.01 7 1 -0.10 0.10 -0.24 0.21 0.01 0.11 -0.13 0.21 -0.22 8 6 0.04 -0.08 0.08 -0.08 0.00 -0.07 0.07 -0.03 -0.03 9 1 0.03 0.11 0.13 -0.09 0.12 -0.34 0.09 -0.02 0.40 10 1 -0.06 0.15 -0.14 0.08 0.05 -0.06 -0.24 0.12 -0.26 11 1 0.15 -0.02 0.41 0.11 -0.02 0.03 -0.12 0.07 0.11 12 8 0.03 0.02 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 13 1 0.17 -0.01 -0.00 -0.15 -0.10 0.06 -0.22 -0.29 0.04 14 6 -0.08 -0.01 0.02 -0.04 0.06 -0.03 0.08 0.01 -0.04 15 1 0.10 -0.00 -0.04 -0.23 -0.16 0.02 -0.14 -0.02 0.04 16 1 -0.13 -0.04 -0.09 0.34 -0.02 0.08 0.17 0.04 0.11 17 1 -0.19 -0.02 -0.07 -0.20 -0.13 0.08 0.23 0.01 0.10 18 1 -0.12 0.16 0.04 -0.15 -0.21 0.08 -0.11 -0.22 0.02 19 1 0.42 -0.09 0.22 0.07 -0.04 0.02 -0.06 0.09 -0.10 20 1 -0.17 -0.16 -0.04 -0.19 -0.26 -0.01 -0.05 -0.20 -0.04 21 1 0.05 0.03 0.09 0.02 0.22 0.32 0.27 0.03 0.13 22 1 -0.02 0.15 0.04 -0.07 -0.27 0.02 -0.07 -0.16 0.06 23 1 -0.14 0.15 0.16 0.02 0.02 -0.08 -0.01 0.02 -0.03 22 23 24 A A A Frequencies -- 989.6318 1007.2127 1046.9786 Red. masses -- 1.5405 1.8714 1.6119 Frc consts -- 0.8889 1.1186 1.0411 IR Inten -- 4.5146 7.6946 5.2905 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.02 0.03 0.03 -0.02 -0.02 0.05 0.02 2 6 -0.02 -0.09 -0.03 -0.09 -0.01 -0.01 0.11 -0.05 -0.02 3 6 0.01 0.09 0.01 0.08 0.05 0.04 -0.12 -0.04 0.03 4 6 -0.03 -0.03 0.03 0.01 -0.02 -0.06 -0.00 0.02 -0.05 5 6 0.02 -0.02 0.01 -0.07 0.02 0.03 0.04 -0.03 0.01 6 6 -0.02 -0.02 0.01 0.06 -0.05 0.15 -0.00 0.05 0.03 7 1 0.02 -0.01 0.02 -0.15 -0.09 0.09 0.09 0.27 -0.13 8 6 -0.07 -0.04 0.01 -0.01 0.00 -0.13 -0.04 -0.07 -0.01 9 1 -0.09 0.17 -0.36 -0.00 0.04 0.11 -0.05 0.19 -0.15 10 1 0.14 0.07 0.00 -0.18 0.10 -0.27 0.00 0.16 -0.18 11 1 0.23 -0.06 0.23 -0.09 0.06 -0.01 0.17 -0.03 0.35 12 8 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 13 1 -0.24 -0.06 0.09 0.32 -0.15 -0.14 0.13 0.20 -0.08 14 6 0.05 -0.05 -0.04 -0.01 -0.03 0.05 -0.01 0.02 0.04 15 1 -0.18 0.09 0.05 0.28 0.07 -0.04 0.18 -0.01 -0.03 16 1 -0.14 0.06 0.12 -0.23 -0.03 -0.13 0.01 -0.03 -0.09 17 1 0.39 0.10 0.09 -0.09 0.05 -0.13 -0.19 -0.02 -0.08 18 1 0.08 -0.03 -0.03 0.33 0.04 -0.04 0.05 -0.01 -0.03 19 1 0.17 0.30 -0.14 0.00 0.10 -0.11 -0.33 -0.14 -0.03 20 1 -0.01 0.03 -0.04 0.09 -0.08 -0.06 0.45 -0.14 -0.12 21 1 -0.05 -0.12 -0.11 -0.23 0.07 0.07 0.14 -0.08 -0.06 22 1 -0.15 0.06 0.06 0.04 -0.27 -0.05 0.04 -0.12 -0.01 23 1 0.05 0.31 -0.15 -0.01 0.35 0.03 -0.03 0.09 0.06 25 26 27 A A A Frequencies -- 1087.1069 1095.7171 1131.5626 Red. masses -- 1.3578 2.2941 2.2852 Frc consts -- 0.9454 1.6228 1.7240 IR Inten -- 0.9029 3.6267 0.3131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 0.09 -0.03 -0.00 0.00 0.07 0.02 2 6 0.06 -0.04 -0.02 -0.08 -0.06 -0.01 0.06 -0.04 -0.01 3 6 -0.04 0.02 -0.01 0.00 0.08 0.06 -0.06 -0.06 0.03 4 6 0.02 -0.04 -0.02 0.18 -0.01 -0.05 0.15 0.16 0.04 5 6 -0.03 0.01 0.03 0.06 -0.07 0.07 -0.01 0.02 -0.05 6 6 0.01 -0.09 0.01 -0.09 0.12 -0.04 -0.06 -0.05 0.09 7 1 -0.14 -0.31 0.16 -0.26 0.19 -0.19 -0.12 -0.07 0.07 8 6 -0.01 0.04 -0.01 0.02 -0.03 0.04 0.05 0.02 -0.05 9 1 -0.01 -0.08 -0.03 0.02 0.05 0.12 0.07 -0.09 0.24 10 1 0.03 -0.09 0.11 -0.04 0.05 -0.05 -0.17 -0.02 -0.09 11 1 -0.05 0.00 -0.19 0.01 0.00 0.14 -0.17 0.07 -0.11 12 8 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.04 -0.01 13 1 0.10 -0.32 -0.06 0.31 -0.33 -0.10 0.18 0.38 0.05 14 6 -0.02 0.05 0.00 -0.11 0.04 -0.02 -0.07 -0.10 -0.08 15 1 0.00 -0.11 -0.01 -0.17 -0.13 -0.01 -0.37 0.15 0.03 16 1 0.19 -0.03 -0.03 0.09 -0.03 -0.02 -0.34 0.07 0.13 17 1 -0.20 -0.08 0.00 -0.29 -0.10 0.00 0.32 0.09 0.05 18 1 -0.19 -0.16 0.02 0.02 -0.25 0.02 -0.19 -0.20 0.06 19 1 -0.11 -0.03 -0.02 -0.06 0.20 -0.16 -0.02 -0.02 0.01 20 1 -0.02 0.03 -0.00 -0.24 0.07 0.04 0.12 -0.04 -0.03 21 1 0.40 -0.18 -0.14 -0.07 -0.08 -0.05 -0.06 0.00 0.01 22 1 -0.06 0.35 0.06 -0.13 -0.01 0.04 -0.04 0.14 0.03 23 1 -0.04 0.35 0.04 0.13 -0.20 -0.23 0.01 -0.00 -0.00 28 29 30 A A A Frequencies -- 1143.5509 1164.5977 1210.6748 Red. masses -- 1.6347 2.3673 1.7699 Frc consts -- 1.2595 1.8917 1.5285 IR Inten -- 13.4163 1.7931 5.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.02 0.02 -0.12 -0.05 -0.05 -0.08 2 6 -0.06 0.02 0.02 0.00 -0.04 0.11 0.02 0.02 0.05 3 6 0.05 0.02 -0.01 -0.01 0.05 -0.11 0.02 -0.03 0.01 4 6 0.09 -0.03 0.06 0.03 -0.10 0.12 0.02 0.10 -0.04 5 6 -0.11 0.05 0.02 0.05 0.02 -0.09 -0.11 0.01 0.08 6 6 0.05 0.05 -0.06 -0.01 0.04 0.16 0.11 0.05 0.01 7 1 -0.05 -0.03 -0.04 -0.06 0.02 0.16 0.32 0.10 0.07 8 6 -0.02 -0.00 0.03 0.02 -0.07 -0.07 -0.06 -0.05 -0.01 9 1 -0.03 0.04 -0.10 0.02 0.12 0.12 -0.06 0.14 -0.14 10 1 0.10 -0.00 0.08 -0.17 0.16 -0.33 0.10 0.11 -0.09 11 1 0.09 -0.03 0.05 -0.03 0.03 0.20 0.16 -0.06 0.19 12 8 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.01 13 1 0.06 0.25 0.08 -0.10 -0.08 0.15 0.17 -0.27 -0.10 14 6 -0.04 -0.00 -0.06 -0.01 0.06 -0.05 -0.00 -0.05 -0.00 15 1 -0.27 -0.05 0.01 -0.23 -0.16 0.01 -0.00 0.10 0.00 16 1 0.06 0.03 0.09 0.28 0.02 0.09 -0.17 0.00 0.01 17 1 0.05 -0.05 0.09 -0.09 -0.12 0.13 0.13 0.07 -0.04 18 1 0.15 0.14 -0.03 -0.09 0.25 -0.06 -0.31 -0.28 0.08 19 1 -0.38 -0.38 0.13 0.08 -0.05 0.11 0.10 0.02 0.01 20 1 0.08 -0.04 -0.02 0.04 0.29 0.10 -0.30 0.21 0.14 21 1 0.23 -0.09 -0.06 -0.02 -0.15 -0.20 0.17 -0.08 -0.09 22 1 0.01 -0.27 -0.02 0.20 0.11 -0.15 0.16 0.21 -0.10 23 1 -0.04 0.47 0.02 -0.03 -0.13 0.16 -0.05 -0.11 0.13 31 32 33 A A A Frequencies -- 1242.9783 1280.8671 1312.0772 Red. masses -- 1.4911 1.2883 1.3241 Frc consts -- 1.3573 1.2453 1.3431 IR Inten -- 10.0587 3.4646 0.5778 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.02 0.03 0.01 -0.03 -0.03 0.01 2 6 -0.04 0.03 -0.01 -0.03 -0.03 -0.08 0.01 0.03 -0.02 3 6 0.06 -0.03 0.06 0.03 0.04 0.05 -0.03 -0.02 0.06 4 6 -0.03 0.04 -0.04 -0.00 -0.05 0.00 -0.05 -0.09 0.00 5 6 0.10 -0.03 -0.05 -0.05 0.03 0.00 -0.00 0.00 -0.00 6 6 -0.03 0.07 0.03 -0.01 -0.04 0.03 0.07 0.04 -0.00 7 1 -0.31 -0.16 0.11 0.46 0.10 0.13 -0.23 -0.21 0.09 8 6 0.02 -0.03 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.00 9 1 0.02 0.05 0.03 0.01 0.01 0.04 -0.02 0.07 -0.03 10 1 -0.08 0.06 -0.11 -0.04 0.02 -0.07 0.05 0.05 -0.03 11 1 -0.05 0.01 0.05 -0.01 0.01 0.04 0.04 -0.02 0.04 12 8 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 13 1 -0.36 0.29 0.06 0.00 0.22 0.02 0.50 0.53 -0.11 14 6 0.01 -0.03 0.06 -0.00 0.01 -0.00 0.00 0.03 -0.04 15 1 0.19 0.08 0.00 0.00 -0.03 -0.01 -0.10 -0.08 -0.02 16 1 -0.13 -0.03 -0.07 0.04 -0.00 0.00 0.15 0.02 0.04 17 1 -0.02 0.06 -0.09 -0.01 -0.02 0.02 0.05 -0.04 0.09 18 1 0.03 -0.13 0.06 0.29 0.07 -0.02 0.06 -0.09 0.02 19 1 -0.13 -0.13 0.02 -0.33 -0.18 0.01 0.28 0.32 -0.11 20 1 -0.35 0.07 0.08 -0.21 -0.07 -0.03 -0.06 -0.02 0.00 21 1 0.47 -0.15 -0.10 0.07 -0.03 -0.01 0.05 0.06 0.07 22 1 -0.01 0.11 -0.01 -0.08 0.44 0.06 -0.01 0.18 0.03 23 1 -0.01 0.20 0.01 0.08 -0.40 -0.11 -0.03 -0.04 0.03 34 35 36 A A A Frequencies -- 1338.4355 1346.0790 1348.9218 Red. masses -- 1.3530 1.4115 1.3296 Frc consts -- 1.4280 1.5069 1.4254 IR Inten -- 0.6991 4.5161 1.2134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.03 0.04 -0.02 0.02 -0.04 0.03 2 6 0.02 -0.03 0.04 -0.04 0.03 0.02 -0.01 0.02 0.02 3 6 0.03 0.05 0.02 -0.03 -0.08 0.01 0.01 0.01 -0.02 4 6 -0.00 -0.08 -0.04 -0.07 0.04 0.04 0.02 -0.02 -0.03 5 6 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.01 -0.00 0.02 6 6 -0.06 -0.08 0.02 -0.09 -0.02 -0.02 -0.09 0.06 -0.07 7 1 0.25 0.35 -0.24 0.31 0.10 0.06 0.47 -0.31 0.56 8 6 0.01 0.03 0.01 0.03 0.00 -0.01 0.05 -0.05 -0.02 9 1 0.01 -0.10 -0.01 0.03 -0.04 0.09 0.05 0.07 0.10 10 1 -0.05 -0.08 0.07 -0.06 -0.05 0.01 -0.12 0.03 -0.15 11 1 -0.04 0.02 -0.06 -0.06 0.03 0.02 -0.10 0.03 0.12 12 8 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 0.00 13 1 -0.03 0.45 -0.01 0.43 -0.18 -0.11 -0.09 0.07 0.00 14 6 -0.00 0.02 0.01 0.00 -0.01 -0.04 -0.00 0.01 0.01 15 1 0.03 -0.08 -0.01 -0.05 0.05 -0.01 0.03 -0.04 0.00 16 1 0.04 -0.03 -0.07 0.07 0.03 0.10 -0.00 -0.02 -0.05 17 1 -0.04 -0.01 0.00 0.11 0.00 0.05 -0.03 0.01 -0.02 18 1 -0.29 -0.37 0.08 0.28 0.25 -0.04 -0.21 -0.15 0.03 19 1 0.05 0.09 -0.02 0.15 0.07 -0.01 0.11 0.09 -0.02 20 1 -0.16 0.21 0.10 -0.11 0.06 0.04 0.26 -0.08 -0.06 21 1 0.02 -0.05 -0.02 0.48 -0.17 -0.12 -0.10 0.05 0.04 22 1 0.08 -0.33 -0.10 0.04 -0.30 -0.06 -0.08 -0.01 0.05 23 1 -0.01 0.16 0.03 0.03 0.10 -0.04 -0.02 0.24 0.01 37 38 39 A A A Frequencies -- 1373.1990 1384.9819 1390.1213 Red. masses -- 1.4001 1.6308 1.4464 Frc consts -- 1.5555 1.8430 1.6468 IR Inten -- 2.6328 4.1281 1.3489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.02 -0.04 0.07 0.01 0.04 -0.09 -0.03 2 6 0.13 -0.02 -0.04 0.06 -0.01 -0.01 -0.07 0.07 0.02 3 6 -0.04 -0.01 0.02 -0.11 -0.05 0.03 -0.05 -0.06 -0.00 4 6 -0.00 0.01 0.02 0.14 -0.03 -0.04 0.08 -0.02 -0.02 5 6 0.02 -0.02 -0.00 -0.07 0.03 0.01 -0.04 0.01 0.00 6 6 -0.05 0.00 0.01 0.03 0.01 -0.03 -0.01 -0.03 0.05 7 1 0.11 0.14 -0.04 0.02 -0.21 0.17 0.10 0.35 -0.26 8 6 0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 9 1 0.01 0.05 -0.10 0.00 -0.02 0.08 -0.01 -0.01 -0.12 10 1 -0.09 0.06 -0.08 0.06 -0.01 0.02 -0.06 0.02 -0.02 11 1 -0.11 0.00 -0.09 0.07 -0.01 0.06 -0.05 -0.00 -0.10 12 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 13 1 0.06 -0.09 -0.00 -0.44 0.06 0.12 -0.25 0.03 0.07 14 6 -0.00 0.00 -0.01 -0.03 0.01 0.03 -0.03 0.01 0.02 15 1 -0.01 0.01 -0.00 0.09 -0.05 -0.01 0.07 -0.03 -0.01 16 1 0.02 0.02 0.04 0.04 -0.06 -0.09 0.05 -0.05 -0.06 17 1 -0.00 -0.02 0.02 -0.04 0.04 -0.03 0.00 0.04 -0.02 18 1 0.21 0.18 -0.04 0.37 0.20 -0.08 0.08 0.12 -0.03 19 1 -0.10 -0.01 -0.02 0.26 0.25 -0.04 0.34 0.26 -0.06 20 1 -0.45 0.15 0.13 -0.33 0.11 0.10 0.32 -0.15 -0.09 21 1 -0.36 0.20 0.15 0.08 -0.03 -0.03 0.23 -0.03 -0.02 22 1 0.02 0.21 0.01 0.10 -0.36 -0.07 -0.03 0.46 0.04 23 1 -0.10 0.54 0.09 -0.01 -0.14 -0.01 0.01 0.19 -0.03 40 41 42 A A A Frequencies -- 1410.6031 1417.3891 1487.5919 Red. masses -- 1.2263 1.2251 1.0725 Frc consts -- 1.4377 1.4501 1.3984 IR Inten -- 5.0345 6.6181 4.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.03 -0.01 0.03 2 6 0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 0.01 3 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.04 -0.02 4 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 6 6 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 7 1 0.02 0.07 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.01 8 6 -0.05 0.03 -0.11 -0.01 0.00 -0.01 0.01 -0.01 -0.01 9 1 0.01 -0.18 0.52 0.00 -0.02 0.05 -0.00 0.16 0.02 10 1 0.29 -0.31 0.33 0.03 -0.03 0.03 0.06 -0.08 0.08 11 1 0.31 0.07 0.46 0.03 0.01 0.05 -0.16 0.06 0.06 12 8 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 13 1 -0.03 0.01 0.01 0.01 -0.02 0.00 0.04 0.00 -0.00 14 6 0.01 0.00 0.00 -0.14 -0.02 -0.01 0.00 -0.02 0.02 15 1 -0.04 -0.00 0.02 0.51 0.06 -0.19 -0.18 0.25 0.08 16 1 -0.05 0.01 -0.01 0.53 -0.16 0.09 0.23 -0.10 -0.04 17 1 -0.06 -0.03 -0.02 0.49 0.27 0.17 -0.04 0.21 -0.33 18 1 0.00 0.03 0.00 -0.07 -0.02 0.01 0.19 -0.28 -0.11 19 1 0.01 0.02 -0.02 -0.08 -0.04 -0.01 0.14 -0.11 0.31 20 1 -0.03 -0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.08 0.00 21 1 -0.06 0.03 -0.01 -0.07 0.01 0.00 -0.05 -0.01 -0.07 22 1 -0.06 0.14 0.02 -0.02 0.01 0.01 0.40 0.07 -0.06 23 1 -0.02 0.15 0.06 -0.00 0.01 0.01 0.02 0.07 -0.40 43 44 45 A A A Frequencies -- 1489.3345 1494.2643 1498.2516 Red. masses -- 1.0583 1.0589 1.0597 Frc consts -- 1.3831 1.3931 1.4016 IR Inten -- 1.3415 8.7428 4.4477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 2 6 0.01 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.02 0.02 3 6 0.01 -0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.01 4 6 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 7 1 -0.02 0.01 -0.02 0.01 -0.00 0.02 -0.01 -0.02 0.01 8 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.02 0.00 9 1 -0.00 0.19 -0.05 0.00 -0.11 0.09 0.00 -0.25 -0.25 10 1 0.01 -0.13 0.10 0.05 0.10 -0.06 -0.35 -0.15 0.00 11 1 -0.22 0.09 0.10 0.16 -0.07 -0.08 0.07 0.05 0.19 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.00 -0.00 -0.06 -0.00 -0.00 -0.02 0.04 0.00 14 6 -0.00 0.02 -0.02 -0.00 -0.00 -0.03 0.00 -0.03 -0.02 15 1 0.25 -0.25 -0.11 0.27 0.16 -0.09 0.06 0.46 -0.00 16 1 -0.25 0.13 0.10 -0.10 0.19 0.40 0.13 0.11 0.41 17 1 0.04 -0.26 0.40 -0.13 -0.28 0.23 -0.23 -0.10 -0.12 18 1 -0.05 0.02 0.02 0.17 -0.26 -0.10 -0.04 0.03 0.02 19 1 -0.02 0.02 -0.04 0.15 -0.09 0.27 0.00 0.05 -0.06 20 1 -0.10 -0.29 0.04 0.14 0.31 -0.05 -0.10 -0.26 0.04 21 1 -0.10 -0.08 -0.28 0.11 0.08 0.31 -0.10 -0.06 -0.26 22 1 0.32 0.03 -0.05 0.08 0.04 -0.01 -0.09 -0.02 0.01 23 1 0.02 0.04 -0.32 -0.00 0.03 -0.09 -0.00 -0.03 0.10 46 47 48 A A A Frequencies -- 1499.9748 1506.3804 1508.7056 Red. masses -- 1.0532 1.0806 1.0677 Frc consts -- 1.3961 1.4447 1.4319 IR Inten -- 11.3160 5.7060 7.9269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.04 -0.01 0.04 -0.01 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 -0.03 3 6 0.01 -0.01 0.01 0.04 -0.03 0.02 0.01 -0.01 0.00 4 6 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 5 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 6 6 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.03 0.00 -0.00 7 1 0.02 0.03 -0.04 0.02 -0.02 0.04 -0.04 -0.02 -0.02 8 6 -0.01 -0.04 -0.01 -0.01 0.01 0.01 0.03 0.00 -0.02 9 1 -0.00 0.49 0.24 0.00 -0.24 0.06 0.00 0.17 -0.25 10 1 0.44 0.11 0.06 -0.04 0.12 -0.10 -0.21 -0.38 0.22 11 1 -0.29 0.01 -0.18 0.26 -0.09 -0.08 -0.34 0.21 0.36 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.05 0.04 0.01 -0.01 0.02 0.01 -0.02 -0.02 0.00 14 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 15 1 0.05 0.33 -0.00 -0.04 0.11 0.02 -0.00 0.02 0.00 16 1 0.09 0.07 0.29 0.05 -0.00 0.04 0.00 0.00 0.01 17 1 -0.17 -0.06 -0.10 -0.05 0.03 -0.09 -0.01 0.00 -0.01 18 1 -0.14 0.15 0.07 -0.26 0.32 0.13 -0.06 0.12 0.03 19 1 -0.07 0.09 -0.19 -0.18 0.12 -0.37 -0.06 0.03 -0.11 20 1 0.00 0.00 0.00 0.05 0.14 -0.02 0.12 0.38 -0.05 21 1 0.01 -0.01 -0.01 0.04 0.02 0.14 0.14 0.09 0.36 22 1 -0.09 -0.04 0.01 0.43 0.05 -0.06 0.01 0.02 -0.00 23 1 0.00 -0.01 0.09 0.01 0.07 -0.43 -0.00 -0.04 -0.01 49 50 51 A A A Frequencies -- 1763.0335 2980.6722 3004.7151 Red. masses -- 11.3290 1.0795 1.0670 Frc consts -- 20.7474 5.6506 5.6759 IR Inten -- 200.6445 7.1945 27.0417 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 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 3 6 -0.00 -0.02 -0.00 0.01 -0.00 0.02 -0.03 0.03 -0.05 4 6 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 -0.01 0.00 -0.02 5 6 0.34 0.60 0.34 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.03 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.27 0.10 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.03 0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 10 1 0.01 -0.02 0.01 0.01 -0.03 -0.03 -0.00 0.00 0.00 11 1 0.04 0.01 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 8 -0.22 -0.39 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.13 -0.03 0.25 -0.05 0.92 0.06 -0.01 0.22 14 6 0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 15 1 -0.03 0.04 0.03 -0.01 0.00 -0.05 -0.02 0.00 -0.06 16 1 -0.02 0.04 0.03 0.00 0.03 -0.01 -0.00 -0.01 0.01 17 1 -0.12 -0.05 -0.03 0.02 -0.03 -0.02 -0.01 0.02 0.02 18 1 0.01 0.06 0.01 -0.07 0.02 -0.25 0.24 -0.08 0.81 19 1 0.02 0.01 -0.04 0.00 0.00 0.01 0.17 -0.25 -0.21 20 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.07 0.00 -0.27 21 1 0.01 0.00 0.01 -0.00 -0.02 0.01 0.01 0.03 -0.01 22 1 0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 23 1 -0.02 0.03 -0.02 -0.00 -0.00 -0.00 0.03 0.00 0.00 52 53 54 A A A Frequencies -- 3009.0731 3015.7371 3028.9187 Red. masses -- 1.0637 1.0623 1.0362 Frc consts -- 5.6744 5.6925 5.6011 IR Inten -- 24.0310 15.2938 23.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 0.02 0.00 -0.00 0.01 -0.00 0.01 2 6 0.00 -0.00 0.02 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.05 -0.09 -0.10 0.00 -0.01 -0.01 -0.01 0.02 0.02 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.01 -0.04 9 1 0.04 0.00 -0.00 -0.06 -0.00 0.00 0.64 0.02 -0.05 10 1 -0.02 0.04 0.05 0.03 -0.06 -0.07 -0.15 0.32 0.36 11 1 -0.01 -0.03 0.01 0.02 0.06 -0.01 -0.16 -0.51 0.13 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.03 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 18 1 -0.02 0.01 -0.06 0.03 -0.01 0.11 -0.00 0.00 -0.01 19 1 -0.03 0.05 0.04 0.13 -0.19 -0.15 0.03 -0.04 -0.03 20 1 -0.07 0.00 -0.24 0.20 -0.02 0.72 0.02 -0.00 0.08 21 1 0.02 0.04 -0.01 0.11 0.42 -0.19 0.01 0.05 -0.02 22 1 0.18 -0.08 0.79 0.02 -0.00 0.06 -0.02 0.01 -0.09 23 1 -0.47 -0.05 -0.07 -0.31 -0.04 -0.04 -0.05 -0.00 -0.01 55 56 57 A A A Frequencies -- 3033.2639 3044.8664 3049.4605 Red. masses -- 1.0372 1.0986 1.0918 Frc consts -- 5.6223 6.0012 5.9817 IR Inten -- 29.2965 41.4316 51.5421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.00 -0.04 -0.01 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.04 0.02 3 6 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.04 -0.05 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 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 0.01 -0.02 -0.02 7 1 0.00 -0.01 -0.01 0.03 -0.05 -0.05 -0.09 0.18 0.19 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.04 0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.01 -0.03 -0.03 11 1 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.01 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.00 0.07 14 6 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.16 -0.03 0.54 0.01 -0.00 0.02 -0.02 0.00 -0.08 16 1 0.10 0.40 -0.15 0.00 0.01 -0.00 -0.01 -0.03 0.01 17 1 0.32 -0.48 -0.36 -0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.02 -0.01 0.07 -0.05 0.02 -0.15 0.07 -0.03 0.22 19 1 -0.02 0.02 0.02 0.13 -0.20 -0.15 -0.35 0.51 0.38 20 1 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.01 -0.05 21 1 0.01 0.05 -0.02 0.08 0.28 -0.11 0.14 0.49 -0.20 22 1 -0.00 0.00 -0.00 0.08 -0.04 0.41 0.00 -0.00 0.02 23 1 -0.00 -0.00 -0.00 0.77 0.09 0.08 0.11 0.01 0.01 58 59 60 A A A Frequencies -- 3052.2397 3057.1607 3088.2623 Red. masses -- 1.0862 1.1038 1.1014 Frc consts -- 5.9622 6.0785 6.1889 IR Inten -- 1.7052 58.7224 23.1796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 -0.00 0.03 -0.00 -0.00 0.00 2 6 0.00 0.00 0.01 -0.00 -0.05 0.06 0.00 -0.00 0.00 3 6 -0.01 0.02 0.02 -0.01 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.03 -0.05 -0.05 -0.00 0.01 0.01 -0.00 0.00 0.01 7 1 -0.30 0.59 0.62 0.04 -0.07 -0.08 0.03 -0.06 -0.07 8 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.08 -0.03 0.03 9 1 0.08 0.01 -0.00 -0.07 -0.00 0.00 0.73 0.01 -0.04 10 1 0.06 -0.12 -0.14 -0.02 0.04 0.04 0.07 -0.19 -0.21 11 1 -0.02 -0.03 0.01 0.02 0.05 -0.02 0.15 0.56 -0.14 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 0.00 -0.04 -0.01 0.01 -0.06 -0.00 0.00 -0.01 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.01 -0.00 0.03 0.01 -0.00 0.03 0.01 -0.00 0.04 16 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.02 0.02 18 1 -0.04 0.02 -0.11 -0.09 0.03 -0.27 -0.00 0.00 -0.01 19 1 0.14 -0.20 -0.15 0.15 -0.21 -0.16 0.00 -0.00 -0.00 20 1 -0.03 0.00 -0.09 -0.14 -0.00 -0.49 -0.01 0.00 -0.03 21 1 -0.01 -0.04 0.02 0.15 0.54 -0.21 0.00 0.01 -0.00 22 1 0.02 -0.01 0.11 -0.06 0.03 -0.33 0.00 0.00 -0.00 23 1 -0.07 -0.01 -0.01 -0.22 -0.02 -0.02 0.02 0.01 0.00 61 62 63 A A A Frequencies -- 3092.0406 3098.1220 3108.6951 Red. masses -- 1.1016 1.1011 1.1006 Frc consts -- 6.2052 6.2267 6.2664 IR Inten -- 22.8068 35.7603 18.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 7 1 0.00 -0.01 -0.01 -0.07 0.13 0.14 -0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.02 -0.08 -0.04 -0.00 0.00 0.00 9 1 -0.02 0.00 0.00 -0.14 -0.02 0.00 0.01 0.00 -0.00 10 1 0.02 -0.04 -0.04 -0.23 0.47 0.57 0.00 -0.01 -0.01 11 1 -0.02 -0.08 0.02 0.16 0.52 -0.15 0.00 0.00 -0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.02 -0.00 0.07 0.01 -0.00 0.04 -0.01 0.00 -0.04 14 6 0.01 -0.04 -0.08 0.00 -0.00 -0.01 -0.00 -0.08 0.04 15 1 0.21 -0.05 0.68 0.02 -0.00 0.06 -0.11 0.00 -0.36 16 1 0.03 0.10 -0.06 0.01 0.02 -0.01 0.23 0.80 -0.31 17 1 -0.32 0.47 0.34 -0.03 0.04 0.03 -0.12 0.16 0.14 18 1 0.01 -0.01 0.03 0.01 -0.00 0.02 -0.00 0.00 -0.01 19 1 -0.02 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 -0.00 0.06 -0.00 -0.00 -0.01 21 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 126.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 872.217299 1154.396665 1640.121759 X 0.998068 -0.062084 -0.002296 Y 0.061970 0.997498 -0.034031 Z 0.004403 0.033823 0.999418 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09930 0.07503 0.05281 Rotational constants (GHZ): 2.06914 1.56336 1.10037 Zero-point vibrational energy 541473.1 (Joules/Mol) 129.41517 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.70 178.92 278.69 302.88 315.17 (Kelvin) 377.41 422.49 485.64 528.71 573.33 675.62 767.16 903.14 962.75 1067.45 1191.42 1220.99 1247.95 1299.41 1372.16 1397.73 1423.86 1449.15 1506.37 1564.10 1576.49 1628.07 1645.31 1675.60 1741.89 1788.37 1842.88 1887.79 1925.71 1936.71 1940.80 1975.73 1992.68 2000.07 2029.54 2039.31 2140.31 2142.82 2149.91 2155.65 2158.13 2167.35 2170.69 2536.61 4288.52 4323.11 4329.39 4338.97 4357.94 4364.19 4380.88 4387.49 4391.49 4398.57 4443.32 4448.76 4457.51 4472.72 Zero-point correction= 0.206236 (Hartree/Particle) Thermal correction to Energy= 0.215645 Thermal correction to Enthalpy= 0.216589 Thermal correction to Gibbs Free Energy= 0.172347 Sum of electronic and zero-point Energies= -388.431505 Sum of electronic and thermal Energies= -388.422097 Sum of electronic and thermal Enthalpies= -388.421152 Sum of electronic and thermal Free Energies= -388.465395 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.319 36.100 93.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.892 Vibrational 133.542 30.139 23.814 Vibration 1 0.599 1.967 4.077 Vibration 2 0.610 1.929 3.032 Vibration 3 0.635 1.849 2.192 Vibration 4 0.643 1.825 2.039 Vibration 5 0.647 1.812 1.967 Vibration 6 0.670 1.742 1.646 Vibration 7 0.688 1.686 1.453 Vibration 8 0.718 1.601 1.224 Vibration 9 0.740 1.539 1.090 Vibration 10 0.765 1.473 0.968 Vibration 11 0.827 1.318 0.739 Vibration 12 0.888 1.177 0.580 Q Log10(Q) Ln(Q) Total Bot 0.532294D-79 -79.273848 -182.534781 Total V=0 0.387380D+16 15.588138 35.893014 Vib (Bot) 0.207888D-92 -92.682171 -213.408586 Vib (Bot) 1 0.283303D+01 0.452251 1.041347 Vib (Bot) 2 0.164162D+01 0.215273 0.495685 Vib (Bot) 3 0.103186D+01 0.013619 0.031359 Vib (Bot) 4 0.943312D+00 -0.025345 -0.058359 Vib (Bot) 5 0.903343D+00 -0.044147 -0.101653 Vib (Bot) 6 0.739604D+00 -0.131001 -0.301641 Vib (Bot) 7 0.649938D+00 -0.187128 -0.430878 Vib (Bot) 8 0.550972D+00 -0.258871 -0.596072 Vib (Bot) 9 0.496289D+00 -0.304265 -0.700596 Vib (Bot) 10 0.447778D+00 -0.348937 -0.803457 Vib (Bot) 11 0.359328D+00 -0.444509 -1.023520 Vib (Bot) 12 0.299045D+00 -0.524263 -1.207160 Vib (V=0) 0.151292D+03 2.179815 5.019209 Vib (V=0) 1 0.337681D+01 0.528507 1.216933 Vib (V=0) 2 0.221608D+01 0.345585 0.795739 Vib (V=0) 3 0.164662D+01 0.216592 0.498722 Vib (V=0) 4 0.156763D+01 0.195244 0.449566 Vib (V=0) 5 0.153249D+01 0.185397 0.426892 Vib (V=0) 6 0.139276D+01 0.143875 0.331285 Vib (V=0) 7 0.132001D+01 0.120578 0.277641 Vib (V=0) 8 0.124402D+01 0.094828 0.218350 Vib (V=0) 9 0.120449D+01 0.080802 0.186054 Vib (V=0) 10 0.117120D+01 0.068630 0.158026 Vib (V=0) 11 0.111572D+01 0.047557 0.109504 Vib (V=0) 12 0.108260D+01 0.034470 0.079370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556608D+08 7.745550 17.834787 Rotational 0.460017D+06 5.662774 13.039018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011968 -0.000018252 0.000020890 2 6 0.000004540 0.000001838 -0.000009207 3 6 -0.000000002 0.000015761 -0.000000513 4 6 -0.000003531 -0.000033195 -0.000000627 5 6 0.000007936 -0.000004206 0.000013508 6 6 -0.000005806 0.000033730 -0.000009784 7 1 -0.000000849 -0.000004932 -0.000003906 8 6 0.000006032 -0.000010706 -0.000007169 9 1 -0.000000356 0.000003419 -0.000000301 10 1 -0.000000113 0.000002600 -0.000002887 11 1 0.000004621 -0.000002721 -0.000004105 12 8 0.000002159 -0.000001756 -0.000000870 13 1 -0.000005144 0.000011461 -0.000006487 14 6 0.000013596 0.000009925 0.000014752 15 1 -0.000001130 -0.000004695 -0.000000898 16 1 -0.000001610 -0.000004006 -0.000005301 17 1 -0.000002013 -0.000004614 -0.000002835 18 1 -0.000006462 -0.000000955 0.000003458 19 1 0.000001693 0.000006418 0.000004514 20 1 0.000002305 -0.000003637 -0.000004665 21 1 -0.000004937 -0.000003168 0.000006550 22 1 0.000001076 0.000006153 0.000002243 23 1 -0.000000036 0.000005536 -0.000006360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033730 RMS 0.000008843 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017429 RMS 0.000003875 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 --- 0.00190 0.00207 0.00256 0.00365 0.00500 Eigenvalues --- 0.01488 0.01865 0.03356 0.03486 0.03748 Eigenvalues --- 0.03870 0.03900 0.03966 0.04162 0.04422 Eigenvalues --- 0.04466 0.04507 0.04538 0.04613 0.04995 Eigenvalues --- 0.05205 0.05883 0.06047 0.06953 0.07068 Eigenvalues --- 0.07876 0.08105 0.09985 0.10302 0.11890 Eigenvalues --- 0.12213 0.12395 0.13990 0.14532 0.15049 Eigenvalues --- 0.15170 0.16899 0.18884 0.19549 0.20839 Eigenvalues --- 0.22706 0.23244 0.25412 0.26110 0.26897 Eigenvalues --- 0.28466 0.29644 0.30100 0.32047 0.32108 Eigenvalues --- 0.32164 0.32397 0.33010 0.33063 0.33083 Eigenvalues --- 0.33186 0.33247 0.33452 0.33521 0.33596 Eigenvalues --- 0.34278 0.34476 0.82242 Angle between quadratic step and forces= 68.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018320 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 -0.00000 0.00000 -0.00004 -0.00004 2.89462 R2 2.91810 0.00002 0.00000 0.00009 0.00009 2.91819 R3 2.07039 -0.00000 0.00000 -0.00001 -0.00001 2.07038 R4 2.06823 0.00000 0.00000 0.00000 0.00000 2.06824 R5 2.89181 -0.00000 0.00000 0.00001 0.00001 2.89182 R6 2.06973 -0.00001 0.00000 -0.00002 -0.00002 2.06971 R7 2.06672 0.00001 0.00000 0.00002 0.00002 2.06675 R8 2.92017 -0.00001 0.00000 -0.00007 -0.00007 2.92010 R9 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 R10 2.06696 0.00000 0.00000 0.00001 0.00001 2.06697 R11 2.88787 -0.00000 0.00000 -0.00002 -0.00002 2.88785 R12 2.07729 0.00001 0.00000 0.00005 0.00005 2.07733 R13 2.88274 0.00001 0.00000 0.00005 0.00005 2.88278 R14 2.88856 0.00001 0.00000 0.00005 0.00005 2.88861 R15 2.29074 0.00000 0.00000 0.00000 0.00000 2.29074 R16 2.06443 0.00000 0.00000 0.00001 0.00001 2.06444 R17 2.91069 -0.00001 0.00000 -0.00007 -0.00007 2.91063 R18 2.06500 0.00000 0.00000 0.00001 0.00001 2.06500 R19 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 R20 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R21 2.06350 0.00000 0.00000 0.00001 0.00001 2.06351 R22 2.06015 -0.00000 0.00000 -0.00001 -0.00001 2.06014 R23 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06484 A1 1.97252 0.00000 0.00000 0.00002 0.00002 1.97253 A2 1.89681 0.00000 0.00000 0.00003 0.00003 1.89684 A3 1.93193 0.00000 0.00000 0.00007 0.00007 1.93200 A4 1.89455 -0.00000 0.00000 -0.00008 -0.00008 1.89447 A5 1.90678 -0.00000 0.00000 -0.00006 -0.00006 1.90672 A6 1.85729 0.00000 0.00000 0.00003 0.00003 1.85732 A7 1.93878 0.00000 0.00000 0.00004 0.00004 1.93882 A8 1.92469 -0.00000 0.00000 -0.00004 -0.00004 1.92465 A9 1.91373 0.00000 0.00000 0.00004 0.00004 1.91376 A10 1.91199 0.00000 0.00000 0.00002 0.00002 1.91201 A11 1.91924 -0.00000 0.00000 -0.00005 -0.00005 1.91920 A12 1.85356 -0.00000 0.00000 -0.00002 -0.00002 1.85354 A13 1.96149 0.00000 0.00000 0.00008 0.00008 1.96158 A14 1.91230 -0.00001 0.00000 -0.00005 -0.00005 1.91224 A15 1.93009 0.00000 0.00000 0.00001 0.00001 1.93010 A16 1.89761 0.00000 0.00000 0.00002 0.00002 1.89763 A17 1.90174 -0.00000 0.00000 -0.00005 -0.00005 1.90169 A18 1.85741 0.00000 0.00000 -0.00001 -0.00001 1.85740 A19 1.91500 0.00000 0.00000 0.00014 0.00014 1.91514 A20 1.86548 0.00000 0.00000 0.00002 0.00002 1.86549 A21 1.96923 -0.00000 0.00000 0.00002 0.00002 1.96925 A22 1.84486 -0.00001 0.00000 -0.00017 -0.00017 1.84469 A23 1.96326 -0.00000 0.00000 -0.00001 -0.00001 1.96324 A24 1.89911 0.00000 0.00000 -0.00000 -0.00000 1.89910 A25 2.03714 0.00000 0.00000 -0.00000 -0.00000 2.03714 A26 2.13225 -0.00000 0.00000 0.00001 0.00001 2.13225 A27 2.11379 -0.00000 0.00000 -0.00000 -0.00000 2.11379 A28 1.93220 -0.00001 0.00000 -0.00011 -0.00011 1.93209 A29 1.90482 -0.00000 0.00000 -0.00007 -0.00007 1.90475 A30 1.96880 0.00001 0.00000 0.00007 0.00007 1.96887 A31 1.84103 0.00000 0.00000 0.00001 0.00001 1.84104 A32 1.93136 0.00001 0.00000 0.00009 0.00009 1.93145 A33 1.88025 -0.00000 0.00000 0.00001 0.00001 1.88026 A34 1.91622 0.00001 0.00000 0.00005 0.00005 1.91627 A35 1.96410 0.00000 0.00000 0.00004 0.00004 1.96413 A36 1.93548 -0.00000 0.00000 -0.00004 -0.00004 1.93544 A37 1.87875 -0.00000 0.00000 -0.00004 -0.00004 1.87871 A38 1.88238 -0.00000 0.00000 -0.00001 -0.00001 1.88237 A39 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A40 1.93621 -0.00000 0.00000 -0.00005 -0.00005 1.93617 A41 1.94339 -0.00000 0.00000 -0.00003 -0.00003 1.94336 A42 1.92534 -0.00000 0.00000 0.00001 0.00001 1.92534 A43 1.87214 0.00000 0.00000 -0.00000 -0.00000 1.87214 A44 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A45 1.89468 0.00001 0.00000 0.00008 0.00008 1.89476 D1 -0.95722 0.00000 0.00000 -0.00002 -0.00002 -0.95725 D2 1.16599 0.00000 0.00000 0.00000 0.00000 1.16600 D3 -3.08216 -0.00000 0.00000 -0.00002 -0.00002 -3.08218 D4 1.14700 -0.00000 0.00000 -0.00010 -0.00010 1.14690 D5 -3.01297 -0.00000 0.00000 -0.00007 -0.00007 -3.01304 D6 -0.97794 -0.00000 0.00000 -0.00009 -0.00009 -0.97803 D7 -3.10247 0.00000 0.00000 -0.00001 -0.00001 -3.10247 D8 -0.97925 0.00000 0.00000 0.00002 0.00002 -0.97923 D9 1.05578 0.00000 0.00000 -0.00000 -0.00000 1.05578 D10 0.86664 0.00000 0.00000 0.00021 0.00021 0.86684 D11 2.88555 -0.00000 0.00000 0.00011 0.00011 2.88566 D12 -1.30832 -0.00000 0.00000 0.00012 0.00012 -1.30820 D13 -1.23888 0.00000 0.00000 0.00022 0.00022 -1.23866 D14 0.78003 -0.00000 0.00000 0.00012 0.00012 0.78016 D15 2.86935 -0.00000 0.00000 0.00013 0.00013 2.86948 D16 3.02578 0.00000 0.00000 0.00027 0.00027 3.02605 D17 -1.23849 0.00000 0.00000 0.00017 0.00017 -1.23832 D18 0.85083 0.00000 0.00000 0.00018 0.00018 0.85101 D19 0.99092 -0.00000 0.00000 -0.00031 -0.00031 0.99062 D20 -1.12072 -0.00000 0.00000 -0.00035 -0.00035 -1.12106 D21 3.12042 -0.00000 0.00000 -0.00030 -0.00030 3.12012 D22 -1.13969 -0.00000 0.00000 -0.00030 -0.00030 -1.13999 D23 3.03185 -0.00000 0.00000 -0.00034 -0.00034 3.03151 D24 0.98981 -0.00000 0.00000 -0.00030 -0.00030 0.98951 D25 3.11264 -0.00000 0.00000 -0.00026 -0.00026 3.11238 D26 1.00100 -0.00000 0.00000 -0.00030 -0.00030 1.00070 D27 -1.04104 0.00000 0.00000 -0.00026 -0.00026 -1.04130 D28 -0.92893 0.00000 0.00000 0.00034 0.00034 -0.92859 D29 1.06351 0.00000 0.00000 0.00022 0.00022 1.06373 D30 -3.13292 0.00000 0.00000 0.00024 0.00024 -3.13268 D31 1.19112 0.00000 0.00000 0.00034 0.00034 1.19146 D32 -3.09962 -0.00000 0.00000 0.00022 0.00022 -3.09940 D33 -1.01287 0.00000 0.00000 0.00023 0.00023 -1.01263 D34 -3.07445 0.00000 0.00000 0.00031 0.00031 -3.07414 D35 -1.08201 -0.00000 0.00000 0.00019 0.00019 -1.08182 D36 1.00475 -0.00000 0.00000 0.00021 0.00021 1.00496 D37 0.87891 0.00000 0.00000 -0.00012 -0.00012 0.87880 D38 -2.25955 0.00000 0.00000 -0.00018 -0.00018 -2.25973 D39 -1.12673 0.00000 0.00000 -0.00011 -0.00011 -1.12684 D40 2.01799 0.00000 0.00000 -0.00018 -0.00018 2.01781 D41 3.08629 0.00000 0.00000 0.00001 0.00001 3.08629 D42 -0.05218 0.00000 0.00000 -0.00006 -0.00006 -0.05224 D43 1.07843 0.00000 0.00000 0.00022 0.00022 1.07865 D44 -3.12102 -0.00000 0.00000 0.00016 0.00016 -3.12086 D45 -1.01615 0.00000 0.00000 0.00025 0.00025 -1.01591 D46 -1.09947 -0.00000 0.00000 0.00003 0.00003 -1.09944 D47 0.98426 -0.00000 0.00000 -0.00003 -0.00003 0.98423 D48 3.08913 -0.00000 0.00000 0.00005 0.00005 3.08918 D49 -3.13753 0.00000 0.00000 0.00025 0.00025 -3.13728 D50 -1.05380 0.00000 0.00000 0.00019 0.00019 -1.05361 D51 1.05107 0.00000 0.00000 0.00028 0.00028 1.05134 D52 -0.85012 -0.00000 0.00000 -0.00010 -0.00010 -0.85022 D53 -2.90839 0.00000 0.00000 0.00003 0.00003 -2.90836 D54 1.34598 0.00000 0.00000 -0.00003 -0.00003 1.34595 D55 2.28838 -0.00000 0.00000 -0.00004 -0.00004 2.28835 D56 0.23011 0.00000 0.00000 0.00010 0.00010 0.23021 D57 -1.79871 0.00000 0.00000 0.00004 0.00004 -1.79867 D58 -1.05956 -0.00000 0.00000 0.00018 0.00018 -1.05938 D59 1.03261 -0.00000 0.00000 0.00019 0.00019 1.03280 D60 -3.13801 -0.00000 0.00000 0.00018 0.00018 -3.13783 D61 3.04821 0.00000 0.00000 0.00020 0.00020 3.04841 D62 -1.14280 0.00000 0.00000 0.00021 0.00021 -1.14259 D63 0.96976 0.00000 0.00000 0.00020 0.00020 0.96997 D64 1.04387 -0.00000 0.00000 0.00014 0.00014 1.04401 D65 3.13605 -0.00000 0.00000 0.00015 0.00015 3.13620 D66 -1.03457 -0.00000 0.00000 0.00014 0.00014 -1.03443 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.328148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5453 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0993 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5255 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2122 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5403 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0928 -DE/DX = 0.0 ! ! R19 R(8,10) 1.0915 -DE/DX = 0.0 ! ! R20 R(8,11) 1.092 -DE/DX = 0.0 ! ! R21 R(14,15) 1.092 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0168 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.6794 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6914 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.5497 -DE/DX = 0.0 ! ! A5 A(6,1,23) 109.2506 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.4149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0839 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.2764 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.6485 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.5491 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9644 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.2011 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3853 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.5664 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.5863 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.7253 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.9618 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.4219 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7212 -DE/DX = 0.0 ! ! A20 A(3,4,13) 106.8838 -DE/DX = 0.0 ! ! A21 A(3,4,14) 112.8285 -DE/DX = 0.0 ! ! A22 A(5,4,13) 105.7028 -DE/DX = 0.0 ! ! A23 A(5,4,14) 112.4863 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.8107 -DE/DX = 0.0 ! ! A25 A(4,5,6) 116.7196 -DE/DX = 0.0 ! ! A26 A(4,5,12) 122.1687 -DE/DX = 0.0 ! ! A27 A(6,5,12) 121.1115 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.7068 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.1381 -DE/DX = 0.0 ! ! A30 A(1,6,8) 112.8038 -DE/DX = 0.0 ! ! A31 A(5,6,7) 105.4833 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.6587 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.7306 -DE/DX = 0.0 ! ! A34 A(6,8,9) 109.7913 -DE/DX = 0.0 ! ! A35 A(6,8,10) 112.5346 -DE/DX = 0.0 ! ! A36 A(6,8,11) 110.895 -DE/DX = 0.0 ! ! A37 A(9,8,10) 107.6444 -DE/DX = 0.0 ! ! A38 A(9,8,11) 107.8525 -DE/DX = 0.0 ! ! A39 A(10,8,11) 107.9552 -DE/DX = 0.0 ! ! A40 A(4,14,15) 110.9369 -DE/DX = 0.0 ! ! A41 A(4,14,16) 111.3482 -DE/DX = 0.0 ! ! A42 A(4,14,17) 110.3137 -DE/DX = 0.0 ! ! A43 A(15,14,16) 107.2657 -DE/DX = 0.0 ! ! A44 A(15,14,17) 108.3025 -DE/DX = 0.0 ! ! A45 A(16,14,17) 108.5571 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 66.8066 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -176.5949 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 65.7182 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.6303 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -56.0317 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -177.7583 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -56.1068 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 60.4918 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.6546 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 165.3297 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -74.9613 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -70.9825 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 44.6927 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 164.4017 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 173.3647 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -70.9602 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 48.7488 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.7757 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -64.2124 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 178.7871 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.2997 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 173.7122 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 56.7117 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 178.3411 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 57.353 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -59.6474 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -53.2237 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 60.9349 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -179.5028 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 68.2461 -DE/DX = 0.0 ! ! D32 D(18,3,4,13) -177.5954 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) -58.033 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -176.1529 -DE/DX = 0.0 ! ! D35 D(19,3,4,13) -61.9944 -DE/DX = 0.0 ! ! D36 D(19,3,4,14) 57.5679 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 50.3581 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -129.4627 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -64.5567 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) 115.6225 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 176.8312 -DE/DX = 0.0 ! ! D42 D(14,4,5,12) -2.9896 -DE/DX = 0.0 ! ! D43 D(3,4,14,15) 61.7895 -DE/DX = 0.0 ! ! D44 D(3,4,14,16) -178.8214 -DE/DX = 0.0 ! ! D45 D(3,4,14,17) -58.2214 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) -62.995 -DE/DX = 0.0 ! ! D47 D(5,4,14,16) 56.394 -DE/DX = 0.0 ! ! D48 D(5,4,14,17) 176.994 -DE/DX = 0.0 ! ! D49 D(13,4,14,15) -179.7673 -DE/DX = 0.0 ! ! D50 D(13,4,14,16) -60.3783 -DE/DX = 0.0 ! ! D51 D(13,4,14,17) 60.2217 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) -48.7082 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -166.6386 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 77.1188 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 131.1146 -DE/DX = 0.0 ! ! D56 D(12,5,6,7) 13.1843 -DE/DX = 0.0 ! ! D57 D(12,5,6,8) -103.0583 -DE/DX = 0.0 ! ! D58 D(1,6,8,9) -60.7084 -DE/DX = 0.0 ! ! D59 D(1,6,8,10) 59.1643 -DE/DX = 0.0 ! ! D60 D(1,6,8,11) -179.7946 -DE/DX = 0.0 ! ! D61 D(5,6,8,9) 174.6494 -DE/DX = 0.0 ! ! D62 D(5,6,8,10) -65.4778 -DE/DX = 0.0 ! ! D63 D(5,6,8,11) 55.5632 -DE/DX = 0.0 ! ! D64 D(7,6,8,9) 59.8095 -DE/DX = 0.0 ! ! D65 D(7,6,8,10) 179.6823 -DE/DX = 0.0 ! ! D66 D(7,6,8,11) -59.2767 -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 0.123703D+01 0.314423D+01 0.104880D+02 x -0.102946D+01 -0.261664D+01 -0.872817D+01 y -0.143617D+00 -0.365038D+00 -0.121764D+01 z 0.670695D+00 0.170474D+01 0.568639D+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 0.948015D+02 0.140481D+02 0.156307D+02 aniso 0.189990D+02 0.281537D+01 0.313252D+01 xx 0.102695D+03 0.152178D+02 0.169321D+02 yx 0.292293D+01 0.433133D+00 0.481926D+00 yy 0.864240D+02 0.128067D+02 0.142494D+02 zx 0.363104D+01 0.538064D+00 0.598677D+00 zy -0.567742D+01 -0.841307D+00 -0.936080D+00 zz 0.952860D+02 0.141199D+02 0.157105D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02827201 -0.00824610 0.02101631 6 2.39453438 0.28264701 1.57806987 6 4.73190331 0.28094800 -0.12465321 6 4.62220722 2.36615605 -2.16603572 6 2.14662620 2.15902641 -3.63858352 6 -0.28117934 1.99926891 -2.08165651 1 -1.74870896 1.40882283 -3.40816005 6 -1.01718762 4.62159062 -1.05508886 1 -2.84506685 4.51103081 -0.10070252 1 0.35352167 5.35248414 0.30201852 1 -1.18627354 5.99157280 -2.58904966 8 2.08945094 2.11555961 -5.92819502 1 4.53129208 4.18485288 -1.16643659 6 6.93326241 2.36707905 -3.88917467 1 7.08288427 0.58754185 -4.92304857 1 6.82718522 3.87830991 -5.28529811 1 8.65559489 2.61840343 -2.77830103 1 4.90647954 -1.55923714 -1.06196566 1 6.44927473 0.53003400 0.99825462 1 2.33685116 2.03787959 2.67334725 1 2.52386421 -1.25263477 2.95557950 1 -0.03208963 -1.88402108 -0.85533300 1 -1.69560038 0.06967881 1.24229776 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123703D+01 0.314423D+01 0.104880D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123703D+01 0.314423D+01 0.104880D+02 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 0.948015D+02 0.140481D+02 0.156307D+02 aniso 0.189990D+02 0.281537D+01 0.313252D+01 xx 0.101220D+03 0.149992D+02 0.166889D+02 yx -0.269691D+01 -0.399641D+00 -0.444661D+00 yy 0.848847D+02 0.125786D+02 0.139956D+02 zx -0.418450D+01 -0.620078D+00 -0.689930D+00 zy -0.443272D+01 -0.656862D+00 -0.730857D+00 zz 0.983004D+02 0.145666D+02 0.162075D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H14O1\ESSELMAN\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C8H14O (R,R)-2,6-dimethylcyclohexanone\\0,1\C,-0.0172240 995,-0.004679378,-0.0069273636\C,-0.0062378452,-0.0280732618,1.5246398 472\C,1.4250915623,-0.0018456971,2.0653469657\C,2.2229714889,1.2210065 562,1.559455329\C,2.156607729,1.2848966462,0.0340386419\C,0.768471846, 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Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 56 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 56 minutes 22.8 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:48:36 2025.