Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039066/Gau-108245.inp" -scrdir="/home/scan-user-1/run/10039066/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 108246. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.369695.cx1/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.26712 0.00017 0.39197 C -0.40724 -0.77885 -0.82234 C -0.40716 0.77862 -0.82259 H -2.07603 0.0003 1.47497 H -0.4602 -1.23123 -1.8311 H -0.46012 1.23068 -1.8315 H -3.32703 0.0002 0.09735 O -1.65586 1.15795 -0.20502 O -1.65602 -1.15784 -0.20472 C 0.8155 -1.30242 -0.01924 C 0.73783 -0.77184 1.43579 C 0.73795 0.77231 1.4355 C 0.81568 1.30233 -0.01973 C 2.03432 0.67077 -0.66753 C 2.03423 -0.67127 -0.66727 H 0.84079 -2.40921 -0.03049 H -0.17376 -1.16642 1.91936 H -0.17357 1.16721 1.91893 H 0.84112 2.40911 -0.0314 H 2.80882 1.30795 -1.06327 H 2.80865 -1.30871 -1.06276 H 1.59324 -1.15897 2.01575 H 1.59342 1.15952 2.0153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.1001 estimate D2E/DX2 ! ! R3 R(1,8) 1.4389 estimate D2E/DX2 ! ! R4 R(1,9) 1.4389 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4438 estimate D2E/DX2 ! ! R8 R(2,10) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,13) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5507 estimate D2E/DX2 ! ! R13 R(10,15) 1.5178 estimate D2E/DX2 ! ! R14 R(10,16) 1.1071 estimate D2E/DX2 ! ! R15 R(11,12) 1.5441 estimate D2E/DX2 ! ! R16 R(11,17) 1.1048 estimate D2E/DX2 ! ! R17 R(11,22) 1.1036 estimate D2E/DX2 ! ! R18 R(12,13) 1.5507 estimate D2E/DX2 ! ! R19 R(12,18) 1.1048 estimate D2E/DX2 ! ! R20 R(12,23) 1.1036 estimate D2E/DX2 ! ! R21 R(13,14) 1.5178 estimate D2E/DX2 ! ! R22 R(13,19) 1.1071 estimate D2E/DX2 ! ! R23 R(14,15) 1.342 estimate D2E/DX2 ! ! R24 R(14,20) 1.0782 estimate D2E/DX2 ! ! R25 R(15,21) 1.0782 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5409 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5523 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5525 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3466 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3463 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1625 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1154 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2252 estimate D2E/DX2 ! ! A9 A(3,2,10) 109.6949 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9578 estimate D2E/DX2 ! ! A11 A(5,2,10) 111.7774 estimate D2E/DX2 ! ! A12 A(9,2,10) 111.7836 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1154 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2253 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.6951 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9581 estimate D2E/DX2 ! ! A17 A(6,3,13) 111.7776 estimate D2E/DX2 ! ! A18 A(8,3,13) 111.7828 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4795 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4795 estimate D2E/DX2 ! ! A21 A(2,10,11) 109.2853 estimate D2E/DX2 ! ! A22 A(2,10,15) 105.7297 estimate D2E/DX2 ! ! A23 A(2,10,16) 110.4622 estimate D2E/DX2 ! ! A24 A(11,10,15) 107.3711 estimate D2E/DX2 ! ! A25 A(11,10,16) 110.6542 estimate D2E/DX2 ! ! A26 A(15,10,16) 113.143 estimate D2E/DX2 ! ! A27 A(10,11,12) 109.9974 estimate D2E/DX2 ! ! A28 A(10,11,17) 109.2583 estimate D2E/DX2 ! ! A29 A(10,11,22) 109.5269 estimate D2E/DX2 ! ! A30 A(12,11,17) 110.9348 estimate D2E/DX2 ! ! A31 A(12,11,22) 110.5379 estimate D2E/DX2 ! ! A32 A(17,11,22) 106.5142 estimate D2E/DX2 ! ! A33 A(11,12,13) 109.9971 estimate D2E/DX2 ! ! A34 A(11,12,18) 110.9349 estimate D2E/DX2 ! ! A35 A(11,12,23) 110.538 estimate D2E/DX2 ! ! A36 A(13,12,18) 109.2582 estimate D2E/DX2 ! ! A37 A(13,12,23) 109.5271 estimate D2E/DX2 ! ! A38 A(18,12,23) 106.5142 estimate D2E/DX2 ! ! A39 A(3,13,12) 109.2845 estimate D2E/DX2 ! ! A40 A(3,13,14) 105.7306 estimate D2E/DX2 ! ! A41 A(3,13,19) 110.4623 estimate D2E/DX2 ! ! A42 A(12,13,14) 107.371 estimate D2E/DX2 ! ! A43 A(12,13,19) 110.6543 estimate D2E/DX2 ! ! A44 A(14,13,19) 113.1428 estimate D2E/DX2 ! ! A45 A(13,14,15) 114.5808 estimate D2E/DX2 ! ! A46 A(13,14,20) 119.1775 estimate D2E/DX2 ! ! A47 A(15,14,20) 126.2353 estimate D2E/DX2 ! ! A48 A(10,15,14) 114.5806 estimate D2E/DX2 ! ! A49 A(10,15,21) 119.1775 estimate D2E/DX2 ! ! A50 A(14,15,21) 126.2354 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.3352 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.4885 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4406 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.3326 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.4912 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4431 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0032 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3144 estimate D2E/DX2 ! ! D9 D(5,2,3,13) -126.294 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3076 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0036 estimate D2E/DX2 ! ! D12 D(9,2,3,13) 120.3953 estimate D2E/DX2 ! ! D13 D(10,2,3,6) 126.2999 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -120.3889 estimate D2E/DX2 ! ! D15 D(10,2,3,13) 0.0028 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2266 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.4894 estimate D2E/DX2 ! ! D18 D(10,2,9,1) 107.7792 estimate D2E/DX2 ! ! D19 D(3,2,10,11) 59.3299 estimate D2E/DX2 ! ! D20 D(3,2,10,15) -55.9579 estimate D2E/DX2 ! ! D21 D(3,2,10,16) -178.7035 estimate D2E/DX2 ! ! D22 D(5,2,10,11) -173.0575 estimate D2E/DX2 ! ! D23 D(5,2,10,15) 71.6547 estimate D2E/DX2 ! ! D24 D(5,2,10,16) -51.0909 estimate D2E/DX2 ! ! D25 D(9,2,10,11) -56.9932 estimate D2E/DX2 ! ! D26 D(9,2,10,15) -172.281 estimate D2E/DX2 ! ! D27 D(9,2,10,16) 64.9734 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2206 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.4835 estimate D2E/DX2 ! ! D30 D(13,3,8,1) -107.785 estimate D2E/DX2 ! ! D31 D(2,3,13,12) -59.3339 estimate D2E/DX2 ! ! D32 D(2,3,13,14) 55.9538 estimate D2E/DX2 ! ! D33 D(2,3,13,19) 178.6997 estimate D2E/DX2 ! ! D34 D(6,3,13,12) 173.0532 estimate D2E/DX2 ! ! D35 D(6,3,13,14) -71.659 estimate D2E/DX2 ! ! D36 D(6,3,13,19) 51.0869 estimate D2E/DX2 ! ! D37 D(8,3,13,12) 56.9889 estimate D2E/DX2 ! ! D38 D(8,3,13,14) 172.2766 estimate D2E/DX2 ! ! D39 D(8,3,13,19) -64.9775 estimate D2E/DX2 ! ! D40 D(2,10,11,12) -59.5169 estimate D2E/DX2 ! ! D41 D(2,10,11,17) 62.4828 estimate D2E/DX2 ! ! D42 D(2,10,11,22) 178.8027 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 54.7132 estimate D2E/DX2 ! ! D44 D(15,10,11,17) 176.7129 estimate D2E/DX2 ! ! D45 D(15,10,11,22) -66.9672 estimate D2E/DX2 ! ! D46 D(16,10,11,12) 178.6321 estimate D2E/DX2 ! ! D47 D(16,10,11,17) -59.3682 estimate D2E/DX2 ! ! D48 D(16,10,11,22) 56.9517 estimate D2E/DX2 ! ! D49 D(2,10,15,14) 59.0791 estimate D2E/DX2 ! ! D50 D(2,10,15,21) -121.7872 estimate D2E/DX2 ! ! D51 D(11,10,15,14) -57.5124 estimate D2E/DX2 ! ! D52 D(11,10,15,21) 121.6213 estimate D2E/DX2 ! ! D53 D(16,10,15,14) -179.8995 estimate D2E/DX2 ! ! D54 D(16,10,15,21) -0.7658 estimate D2E/DX2 ! ! D55 D(10,11,12,13) 0.001 estimate D2E/DX2 ! ! D56 D(10,11,12,18) 120.9993 estimate D2E/DX2 ! ! D57 D(10,11,12,23) -121.0751 estimate D2E/DX2 ! ! D58 D(17,11,12,13) -120.9976 estimate D2E/DX2 ! ! D59 D(17,11,12,18) 0.0007 estimate D2E/DX2 ! ! D60 D(17,11,12,23) 117.9262 estimate D2E/DX2 ! ! D61 D(22,11,12,13) 121.077 estimate D2E/DX2 ! ! D62 D(22,11,12,18) -117.9247 estimate D2E/DX2 ! ! D63 D(22,11,12,23) 0.0009 estimate D2E/DX2 ! ! D64 D(11,12,13,3) 59.5162 estimate D2E/DX2 ! ! D65 D(11,12,13,14) -54.7145 estimate D2E/DX2 ! ! D66 D(11,12,13,19) -178.6331 estimate D2E/DX2 ! ! D67 D(18,12,13,3) -62.4832 estimate D2E/DX2 ! ! D68 D(18,12,13,14) -176.714 estimate D2E/DX2 ! ! D69 D(18,12,13,19) 59.3674 estimate D2E/DX2 ! ! D70 D(23,12,13,3) -178.8032 estimate D2E/DX2 ! ! D71 D(23,12,13,14) 66.966 estimate D2E/DX2 ! ! D72 D(23,12,13,19) -56.9526 estimate D2E/DX2 ! ! D73 D(3,13,14,15) -59.0791 estimate D2E/DX2 ! ! D74 D(3,13,14,20) 121.7878 estimate D2E/DX2 ! ! D75 D(12,13,14,15) 57.5119 estimate D2E/DX2 ! ! D76 D(12,13,14,20) -121.6212 estimate D2E/DX2 ! ! D77 D(19,13,14,15) 179.899 estimate D2E/DX2 ! ! D78 D(19,13,14,20) 0.7659 estimate D2E/DX2 ! ! D79 D(13,14,15,10) 0.0007 estimate D2E/DX2 ! ! D80 D(13,14,15,21) -179.0615 estimate D2E/DX2 ! ! D81 D(20,14,15,10) 179.0623 estimate D2E/DX2 ! ! D82 D(20,14,15,21) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.267116 0.000172 0.391968 2 6 0 -0.407243 -0.778847 -0.822338 3 6 0 -0.407159 0.778619 -0.822593 4 1 0 -2.076026 0.000300 1.474967 5 1 0 -0.460197 -1.231231 -1.831102 6 1 0 -0.460120 1.230678 -1.831502 7 1 0 -3.327027 0.000203 0.097345 8 8 0 -1.655857 1.157949 -0.205020 9 8 0 -1.656018 -1.157837 -0.204721 10 6 0 0.815499 -1.302418 -0.019243 11 6 0 0.737832 -0.771838 1.435786 12 6 0 0.737953 0.772306 1.435499 13 6 0 0.815677 1.302325 -0.019730 14 6 0 2.034321 0.670768 -0.667531 15 6 0 2.034234 -0.671273 -0.667273 16 1 0 0.840790 -2.409208 -0.030492 17 1 0 -0.173760 -1.166421 1.919357 18 1 0 -0.173572 1.167212 1.918934 19 1 0 0.841123 2.409107 -0.031400 20 1 0 2.808820 1.307954 -1.063269 21 1 0 2.808649 -1.308713 -1.062764 22 1 0 1.593235 -1.158970 2.015746 23 1 0 1.593424 1.159522 2.015301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353835 0.000000 3 C 2.353843 1.557466 0.000000 4 H 1.099728 2.944404 2.944432 0.000000 5 H 3.118229 1.106824 2.249311 3.880421 0.000000 6 H 3.118204 2.249311 1.106824 3.880428 2.461909 7 H 1.100097 3.158777 3.158773 1.860872 3.667977 8 O 1.438916 2.385644 1.443792 2.083039 3.127607 9 O 1.438910 1.443788 2.385640 2.083036 2.020022 10 C 3.371698 1.553765 2.543812 3.505803 2.217048 11 C 3.273418 2.531871 2.969040 2.918138 3.509825 12 C 3.273467 2.969070 2.531857 2.918224 4.015023 13 C 3.371752 2.543814 1.553765 3.505900 3.365684 14 C 4.480468 2.843692 2.448775 4.683458 3.345761 15 C 4.480451 2.448760 2.843714 4.683422 2.808957 16 H 3.955081 2.200610 3.513836 4.071849 2.514437 17 H 2.841830 2.778780 3.369858 2.275376 3.761940 18 H 2.841924 3.369914 2.778765 2.275549 4.460656 19 H 3.955169 3.513837 2.200610 4.072008 4.264320 20 H 5.439957 3.841334 3.268125 5.658120 4.209929 21 H 5.439928 3.268107 3.841361 5.658060 3.358824 22 H 4.345408 3.493011 3.976430 3.885849 4.361198 23 H 4.345466 3.976448 3.493002 3.885952 4.972713 6 7 8 9 10 6 H 0.000000 7 H 3.667925 0.000000 8 O 2.020030 2.055386 0.000000 9 O 3.127554 2.055376 2.315786 0.000000 10 C 3.365719 4.344069 3.492208 2.482680 0.000000 11 C 4.015013 4.348626 3.485121 2.927589 1.550696 12 C 3.509812 4.348662 2.927516 3.485236 2.535107 13 C 2.217050 4.344102 2.482671 3.492262 2.604743 14 C 2.809015 5.456990 3.750823 4.144465 2.408167 15 C 3.345840 5.456981 4.144454 3.750821 1.517762 16 H 4.264361 4.815839 4.357558 2.798274 1.107136 17 H 4.460609 3.824112 3.480271 2.590149 2.180665 18 H 3.761902 3.824183 2.590065 3.480432 3.291484 19 H 2.514418 4.815897 2.798294 4.357619 3.711633 20 H 3.358887 6.380114 4.548894 5.172234 3.446355 21 H 4.210026 6.380097 5.172230 4.548874 2.249805 22 H 4.972726 5.406748 4.566893 3.935495 2.183262 23 H 4.361192 5.406793 3.935436 4.567004 3.287200 11 12 13 14 15 11 C 0.000000 12 C 1.544144 0.000000 13 C 2.535101 1.550694 0.000000 14 C 2.861108 2.472573 1.517763 0.000000 15 C 2.472575 2.861104 2.408170 1.342041 0.000000 16 H 2.200353 3.504531 3.711634 3.364014 2.202321 17 H 1.104779 2.196361 3.291466 3.865601 3.436723 18 H 2.196362 1.104780 2.180662 3.436721 3.865605 19 H 3.504528 2.200353 1.107136 2.202318 3.364014 20 H 3.854841 3.289263 2.249805 1.078176 2.161975 21 H 3.289266 3.854833 3.446357 2.161975 1.078175 22 H 1.103603 2.190439 3.287207 3.277571 2.762412 23 H 2.190440 1.103602 2.183262 2.762401 3.277549 16 17 18 19 20 16 H 0.000000 17 H 2.525023 0.000000 18 H 4.197615 2.333633 0.000000 19 H 4.818315 4.197599 2.525017 0.000000 20 H 4.330943 4.890232 4.219953 2.479743 0.000000 21 H 2.479747 4.219959 4.890232 4.330942 2.616667 22 H 2.513237 1.769638 2.922688 4.181824 4.128401 23 H 4.181813 2.922697 1.769639 2.513246 3.313127 21 22 23 21 H 0.000000 22 H 3.313137 0.000000 23 H 4.128370 2.318492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.295318 -0.000018 0.336366 2 6 0 0.417662 0.778769 -0.850410 3 6 0 0.417650 -0.778697 -0.850479 4 1 0 2.120256 -0.000025 1.422071 5 1 0 0.455679 1.231034 -1.859901 6 1 0 0.455715 -1.230875 -1.860006 7 1 0 3.350759 -0.000035 0.026109 8 8 0 1.675358 -1.157895 -0.251384 9 8 0 1.675411 1.157891 -0.251363 10 6 0 -0.793101 1.302379 -0.029393 11 6 0 -0.693911 0.771977 1.424392 12 6 0 -0.693961 -0.772168 1.424291 13 6 0 -0.793160 -1.302364 -0.029567 14 6 0 -2.021276 -0.670942 -0.659360 15 6 0 -2.021251 0.671099 -0.659263 16 1 0 -0.818610 2.409166 -0.040399 17 1 0 0.224709 1.166660 1.894390 18 1 0 0.224629 -1.166973 1.894248 19 1 0 -0.818722 -2.409149 -0.040728 20 1 0 -2.801509 -1.308212 -1.043532 21 1 0 -2.801458 1.308455 -1.043341 22 1 0 -1.540668 1.159138 2.016886 23 1 0 -1.540750 -1.159354 2.016720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947655 1.1846694 1.0819782 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.337522337800 -0.000033780138 0.635639703654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.337522337800 -0.000033780138 0.635639703654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.337522337800 -0.000033780138 0.635639703654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.337522337800 -0.000033780138 0.635639703654 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789267471625 1.471659407682 -1.607042706859 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.789267471625 1.471659407682 -1.607042706859 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.789267471625 1.471659407682 -1.607042706859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789267471625 1.471659407682 -1.607042706859 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.789244563851 -1.471524834412 -1.607171702231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.789244563851 -1.471524834412 -1.607171702231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.789244563851 -1.471524834412 -1.607171702231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.789244563851 -1.471524834412 -1.607171702231 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.006703195223 -0.000047408396 2.687324993099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.006703195223 -0.000047408396 2.687324993099 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.861107867552 2.326317598851 -3.514703007792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.861107867552 2.326317598851 -3.514703007792 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.861177140426 -2.326016234119 -3.514902646783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.861177140426 -2.326016234119 -3.514902646783 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.332015966260 -0.000065319004 0.049339442085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.332015966260 -0.000065319004 0.049339442085 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.165968238149 -2.188104412102 -0.475047300126 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.165968238149 -2.188104412102 -0.475047300126 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.165968238149 -2.188104412102 -0.475047300126 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.165968238149 -2.188104412102 -0.475047300126 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.166068274141 2.188096956001 -0.475007965884 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.166068274141 2.188096956001 -0.475007965884 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.166068274141 2.188096956001 -0.475007965884 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.166068274141 2.188096956001 -0.475007965884 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.498744492650 2.461138859353 -0.055544380907 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.498744492650 2.461138859353 -0.055544380907 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.498744492650 2.461138859353 -0.055544380907 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.498744492650 2.461138859353 -0.055544380907 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.311302163872 1.458824216574 2.691711655627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.311302163872 1.458824216574 2.691711655627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.311302163872 1.458824216574 2.691711655627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.311302163872 1.458824216574 2.691711655627 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.311397100272 -1.459185104702 2.691520231140 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.311397100272 -1.459185104702 2.691520231140 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.311397100272 -1.459185104702 2.691520231140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.311397100272 -1.459185104702 2.691520231140 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.498855382865 -2.461112142476 -0.055873444292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.498855382865 -2.461112142476 -0.055873444292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.498855382865 -2.461112142476 -0.055873444292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.498855382865 -2.461112142476 -0.055873444292 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.819658875816 -1.267896800157 -1.246010444233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.819658875816 -1.267896800157 -1.246010444233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.819658875816 -1.267896800157 -1.246010444233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.819658875816 -1.267896800157 -1.246010444233 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.819610445362 1.268193194072 -1.245827385709 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -3.819610445362 1.268193194072 -1.245827385709 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -3.819610445362 1.268193194072 -1.245827385709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.819610445362 1.268193194072 -1.245827385709 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.546948104591 4.552664045589 -0.076342254203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.546948104591 4.552664045589 -0.076342254203 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.424639256197 2.204668100923 3.579878168242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.424639256197 2.204668100923 3.579878168242 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.424486377622 -2.205259239652 3.579609303912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.424486377622 -2.205259239652 3.579609303912 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.547160481800 -4.552631886079 -0.076964342649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.547160481800 -4.552631886079 -0.076964342649 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.294084849433 -2.472161903003 -1.971989315299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.294084849433 -2.472161903003 -1.971989315299 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.293987777407 2.472622196502 -1.971628728373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.293987777407 2.472622196502 -1.971628728373 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.911439695441 2.190453302459 3.811362585900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -2.911439695441 2.190453302459 3.811362585900 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.911596467560 -2.190861700043 3.811048772797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.911596467560 -2.190861700043 3.811048772797 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0960112105 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= 189 RedAO= T EigKep= 7.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580150437 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50794 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13058 0.13835 0.14128 0.15485 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.21000 Alpha virt. eigenvalues -- 0.21291 0.22461 0.22575 0.24150 0.24381 Alpha virt. eigenvalues -- 0.25304 0.27979 0.31419 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48620 0.49991 0.51480 0.53134 Alpha virt. eigenvalues -- 0.54797 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60438 0.62275 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79114 0.80528 0.80969 0.82897 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85281 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87998 0.89800 0.91338 0.91366 0.93346 Alpha virt. eigenvalues -- 0.93736 0.94214 0.96159 1.03094 1.03659 Alpha virt. eigenvalues -- 1.07407 1.10335 1.11326 1.16165 1.17377 Alpha virt. eigenvalues -- 1.20401 1.22200 1.25949 1.30555 1.33190 Alpha virt. eigenvalues -- 1.37716 1.39365 1.49006 1.49438 1.53748 Alpha virt. eigenvalues -- 1.58190 1.58978 1.63593 1.64037 1.67745 Alpha virt. eigenvalues -- 1.69804 1.71820 1.73115 1.76147 1.77604 Alpha virt. eigenvalues -- 1.79273 1.82319 1.82697 1.86575 1.89712 Alpha virt. eigenvalues -- 1.92387 1.93215 1.96603 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02528 2.04843 2.05055 2.07236 2.10120 Alpha virt. eigenvalues -- 2.11819 2.12481 2.18808 2.19846 2.20266 Alpha virt. eigenvalues -- 2.23598 2.25143 2.30634 2.35070 2.37164 Alpha virt. eigenvalues -- 2.38493 2.40622 2.42825 2.43748 2.44716 Alpha virt. eigenvalues -- 2.47301 2.53446 2.57480 2.60846 2.66170 Alpha virt. eigenvalues -- 2.66686 2.69710 2.69737 2.73107 2.77434 Alpha virt. eigenvalues -- 2.78612 2.82347 2.87193 2.89512 2.91320 Alpha virt. eigenvalues -- 2.99827 3.15188 3.99704 4.17099 4.18442 Alpha virt. eigenvalues -- 4.26433 4.28140 4.41663 4.42825 4.55705 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 2 2S 0.00004 0.00032 0.04859 -0.00066 0.00000 3 2PX -0.00002 -0.00017 -0.00073 0.00005 0.00000 4 2PY 0.00040 -0.00005 0.00000 0.00000 0.00017 5 2PZ -0.00002 -0.00020 -0.00049 -0.00005 0.00000 6 3S -0.00035 -0.00291 -0.01442 0.00258 0.00000 7 3PX 0.00006 0.00054 0.00109 -0.00150 0.00000 8 3PY -0.00110 0.00013 0.00000 0.00000 -0.00002 9 3PZ 0.00008 0.00067 0.00011 -0.00037 0.00000 10 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00005 0.00041 -0.00875 -0.00006 0.00000 12 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 13 4XY -0.00015 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00010 -0.00002 0.00020 0.00000 15 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 0.00000 -0.00018 0.70286 -0.70198 17 2S 0.00010 0.00014 -0.00041 0.03506 -0.03651 18 2PX 0.00026 0.00016 -0.00003 0.00036 -0.00026 19 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00002 20 2PZ 0.00011 0.00007 -0.00002 0.00042 -0.00053 21 3S -0.00177 -0.00101 0.00131 -0.01060 0.02664 22 3PX -0.00129 -0.00049 0.00063 0.00027 -0.00017 23 3PY -0.00028 -0.00033 -0.00045 -0.00071 -0.00519 24 3PZ -0.00048 -0.00010 0.00087 -0.00159 0.00538 25 4XX 0.00021 0.00011 0.00007 -0.00616 0.00587 26 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 27 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 28 4XY 0.00007 0.00007 -0.00003 0.00005 0.00001 29 4XZ 0.00008 0.00006 0.00013 0.00005 -0.00002 30 4YZ 0.00004 0.00004 -0.00001 -0.00012 -0.00002 31 3 C 1S -0.00001 0.00000 -0.00018 0.70160 0.70324 32 2S -0.00007 0.00016 -0.00041 0.03499 0.03657 33 2PX -0.00021 0.00022 -0.00003 0.00036 0.00026 34 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 35 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 36 3S 0.00148 -0.00140 0.00131 -0.01055 -0.02666 37 3PX 0.00114 -0.00078 0.00063 0.00027 0.00017 38 3PY -0.00020 0.00039 0.00045 0.00072 -0.00519 39 3PZ 0.00044 -0.00021 0.00087 -0.00158 -0.00538 40 4XX -0.00017 0.00015 0.00007 -0.00615 -0.00588 41 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 42 4ZZ -0.00004 0.00004 -0.00006 -0.00607 -0.00566 43 4XY 0.00005 -0.00008 0.00003 -0.00005 0.00001 44 4XZ -0.00007 0.00007 0.00013 0.00005 0.00002 45 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 46 4 H 1S 0.00002 0.00013 -0.00005 -0.00016 0.00000 47 2S 0.00001 0.00008 0.00297 -0.00034 0.00000 48 5 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 49 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 50 6 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 51 2S 0.00001 0.00008 0.00020 0.00147 0.00075 52 7 H 1S 0.00002 0.00018 -0.00019 -0.00002 0.00000 53 2S 0.00001 0.00011 0.00234 0.00025 0.00000 54 8 O 1S -0.61395 0.78009 -0.00010 -0.00007 -0.00019 55 2S -0.01586 0.02024 -0.00013 -0.00015 -0.00071 56 2PX 0.00019 -0.00024 -0.00009 0.00008 0.00006 57 2PY -0.00051 0.00062 -0.00002 0.00000 -0.00002 58 2PZ -0.00002 0.00005 -0.00006 0.00005 0.00000 59 3S -0.00814 0.01025 0.00191 0.00141 0.00587 60 3PX 0.00031 -0.00023 0.00062 -0.00064 -0.00168 61 3PY -0.00017 0.00040 0.00000 -0.00030 0.00068 62 3PZ 0.00008 -0.00008 0.00038 -0.00031 -0.00014 63 4XX 0.00511 -0.00645 -0.00024 -0.00037 -0.00052 64 4YY 0.00509 -0.00653 -0.00052 -0.00006 -0.00050 65 4ZZ 0.00509 -0.00644 -0.00009 -0.00021 -0.00047 66 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 67 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 68 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 69 9 O 1S 0.78008 0.61396 -0.00010 -0.00007 0.00019 70 2S 0.02017 0.01594 -0.00013 -0.00016 0.00071 71 2PX -0.00024 -0.00019 -0.00009 0.00008 -0.00006 72 2PY -0.00064 -0.00048 0.00002 0.00000 -0.00002 73 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 74 3S 0.01033 0.00805 0.00191 0.00142 -0.00587 75 3PX -0.00036 -0.00015 0.00062 -0.00065 0.00168 76 3PY -0.00026 -0.00035 0.00000 0.00030 0.00068 77 3PZ -0.00009 -0.00006 0.00038 -0.00031 0.00014 78 4XX -0.00648 -0.00507 -0.00024 -0.00037 0.00052 79 4YY -0.00648 -0.00516 -0.00052 -0.00006 0.00050 80 4ZZ -0.00646 -0.00506 -0.00009 -0.00021 0.00047 81 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 82 4XZ -0.00001 -0.00004 -0.00016 -0.00021 0.00027 83 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00009 84 10 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 85 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 86 2PX 0.00004 0.00005 0.00000 -0.00007 -0.00024 87 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 88 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 89 3S 0.00051 0.00008 -0.00141 0.00332 -0.00735 90 3PX -0.00020 -0.00026 -0.00033 0.00180 -0.00264 91 3PY -0.00021 -0.00002 0.00080 -0.00065 0.00253 92 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 93 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 94 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 95 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 96 4XY 0.00002 0.00002 0.00003 -0.00001 0.00006 97 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 98 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 99 11 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 100 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 101 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 102 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 103 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 104 3S -0.00013 0.00040 0.00110 0.00006 -0.00067 105 3PX -0.00020 0.00010 0.00034 0.00053 -0.00152 106 3PY 0.00013 0.00002 0.00011 -0.00016 0.00105 107 3PZ 0.00024 -0.00007 -0.00055 -0.00021 0.00027 108 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 109 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 110 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 111 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 112 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 113 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 114 12 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 115 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 116 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 117 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 118 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 119 3S 0.00022 0.00035 0.00110 0.00006 0.00067 120 3PX 0.00022 0.00005 0.00034 0.00053 0.00153 121 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 122 3PZ -0.00026 -0.00001 -0.00055 -0.00021 -0.00027 123 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 124 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 125 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 126 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 127 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 128 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 129 13 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 130 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 131 2PX -0.00002 0.00005 0.00000 -0.00007 0.00024 132 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 133 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 134 3S -0.00048 0.00019 -0.00141 0.00330 0.00736 135 3PX 0.00014 -0.00030 -0.00033 0.00179 0.00265 136 3PY -0.00020 0.00007 -0.00080 0.00065 0.00253 137 3PZ -0.00003 -0.00026 -0.00060 -0.00052 -0.00021 138 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 139 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 140 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 141 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 142 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 143 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 144 14 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 145 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 146 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 147 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 148 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 149 3S 0.00097 -0.00060 0.00017 0.00057 -0.00049 150 3PX 0.00056 -0.00032 0.00030 0.00022 -0.00003 151 3PY 0.00029 0.00003 0.00027 -0.00010 -0.00075 152 3PZ 0.00018 -0.00006 0.00013 0.00006 -0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 154 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 155 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 156 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 157 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 158 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 159 15 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 160 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 161 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 162 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 163 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 164 3S -0.00108 -0.00035 0.00017 0.00057 0.00049 165 3PX -0.00062 -0.00018 0.00030 0.00022 0.00003 166 3PY 0.00028 -0.00010 -0.00027 0.00010 -0.00075 167 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 168 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 170 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 171 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 172 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 173 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 174 16 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 175 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 176 17 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 177 2S -0.00012 -0.00016 -0.00021 -0.00038 0.00045 178 18 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 179 2S 0.00008 -0.00019 -0.00021 -0.00038 -0.00045 180 19 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 181 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 182 20 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 183 2S 0.00017 -0.00006 0.00016 -0.00001 -0.00013 184 21 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 185 2S -0.00018 -0.00002 0.00016 -0.00001 0.00013 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4ZZ -0.01907 156 4XY 0.01285 157 4XZ 0.00401 158 4YZ 0.00737 159 15 C 1S 1.99208 160 2S 0.70488 161 2PX 0.69045 162 2PY 0.76705 163 2PZ 0.60092 164 3S 0.53067 165 3PX 0.24939 166 3PY 0.19221 167 3PZ 0.38194 168 4XX -0.00030 169 4YY 0.00401 170 4ZZ -0.01908 171 4XY 0.01285 172 4XZ 0.00401 173 4YZ 0.00737 174 16 H 1S 0.53041 175 2S 0.33999 176 17 H 1S 0.52739 177 2S 0.32446 178 18 H 1S 0.52739 179 2S 0.32446 180 19 H 1S 0.53041 181 2S 0.33999 182 20 H 1S 0.53331 183 2S 0.33536 184 21 H 1S 0.53331 185 2S 0.33536 186 22 H 1S 0.52873 187 2S 0.33076 188 23 H 1S 0.52873 189 2S 0.33076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661539 -0.053652 -0.053654 0.347558 0.005782 0.005781 2 C -0.053652 4.901023 0.326110 0.002397 0.374901 -0.034080 3 C -0.053654 0.326110 4.901029 0.002398 -0.034079 0.374900 4 H 0.347558 0.002397 0.002398 0.684030 -0.000561 -0.000561 5 H 0.005782 0.374901 -0.034079 -0.000561 0.607897 -0.005360 6 H 0.005781 -0.034080 0.374900 -0.000561 -0.005360 0.607899 7 H 0.371667 0.002731 0.002730 -0.062412 0.000197 0.000197 8 O 0.254596 -0.031226 0.219203 -0.052505 0.002535 -0.044339 9 O 0.254600 0.219204 -0.031228 -0.052505 -0.044339 0.002535 10 C 0.000735 0.344422 -0.046613 0.002586 -0.057209 0.003153 11 C 0.000535 -0.025015 -0.024030 -0.000997 0.005566 0.000035 12 C 0.000534 -0.024029 -0.025017 -0.000997 0.000035 0.005566 13 C 0.000736 -0.046613 0.344420 0.002586 0.003153 -0.057208 14 C -0.000136 -0.016835 -0.036268 -0.000113 0.001162 0.001914 15 C -0.000136 -0.036269 -0.016835 -0.000113 0.001914 0.001162 16 H -0.000360 -0.035563 0.005106 0.000075 -0.004830 -0.000130 17 H -0.000868 -0.010012 0.002702 0.000132 0.000240 -0.000033 18 H -0.000868 0.002702 -0.010013 0.000132 -0.000033 0.000240 19 H -0.000360 0.005106 -0.035562 0.000074 -0.000130 -0.004831 20 H 0.000001 -0.000006 0.002528 0.000001 0.000006 0.000257 21 H 0.000001 0.002528 -0.000006 0.000001 0.000257 0.000006 22 H 0.000027 0.004390 0.000180 0.000003 -0.000132 0.000008 23 H 0.000027 0.000180 0.004391 0.000003 0.000008 -0.000132 7 8 9 10 11 12 1 C 0.371667 0.254596 0.254600 0.000735 0.000535 0.000534 2 C 0.002731 -0.031226 0.219204 0.344422 -0.025015 -0.024029 3 C 0.002730 0.219203 -0.031228 -0.046613 -0.024030 -0.025017 4 H -0.062412 -0.052505 -0.052505 0.002586 -0.000997 -0.000997 5 H 0.000197 0.002535 -0.044339 -0.057209 0.005566 0.000035 6 H 0.000197 -0.044339 0.002535 0.003153 0.000035 0.005566 7 H 0.604596 -0.034334 -0.034335 -0.000397 0.000143 0.000143 8 O -0.034334 8.286445 -0.046027 -0.001103 0.000940 -0.002133 9 O -0.034335 -0.046027 8.286437 -0.046708 -0.002132 0.000939 10 C -0.000397 -0.001103 -0.046708 5.068235 0.345118 -0.039873 11 C 0.000143 0.000940 -0.002132 0.345118 5.092555 0.356047 12 C 0.000143 -0.002133 0.000939 -0.039873 0.356047 5.092553 13 C -0.000397 -0.046709 -0.001101 0.008569 -0.039873 0.345118 14 C 0.000015 0.002647 0.000858 -0.049410 -0.034143 -0.027273 15 C 0.000015 0.000858 0.002647 0.343004 -0.027272 -0.034142 16 H -0.000002 -0.000068 0.000921 0.369554 -0.040295 0.005117 17 H 0.000141 -0.000406 0.010282 -0.033161 0.360282 -0.034265 18 H 0.000141 0.010284 -0.000406 0.001512 -0.034264 0.360282 19 H -0.000002 0.000920 -0.000068 -0.000038 0.005118 -0.040295 20 H 0.000000 -0.000059 0.000003 0.005331 -0.000178 0.003723 21 H 0.000000 0.000003 -0.000059 -0.044065 0.003723 -0.000178 22 H -0.000002 -0.000018 0.000184 -0.030134 0.368145 -0.031223 23 H -0.000002 0.000184 -0.000018 0.001718 -0.031223 0.368144 13 14 15 16 17 18 1 C 0.000736 -0.000136 -0.000136 -0.000360 -0.000868 -0.000868 2 C -0.046613 -0.016835 -0.036269 -0.035563 -0.010012 0.002702 3 C 0.344420 -0.036268 -0.016835 0.005106 0.002702 -0.010013 4 H 0.002586 -0.000113 -0.000113 0.000075 0.000132 0.000132 5 H 0.003153 0.001162 0.001914 -0.004830 0.000240 -0.000033 6 H -0.057208 0.001914 0.001162 -0.000130 -0.000033 0.000240 7 H -0.000397 0.000015 0.000015 -0.000002 0.000141 0.000141 8 O -0.046709 0.002647 0.000858 -0.000068 -0.000406 0.010284 9 O -0.001101 0.000858 0.002647 0.000921 0.010282 -0.000406 10 C 0.008569 -0.049410 0.343004 0.369554 -0.033161 0.001512 11 C -0.039873 -0.034143 -0.027272 -0.040295 0.360282 -0.034264 12 C 0.345118 -0.027273 -0.034142 0.005117 -0.034265 0.360282 13 C 5.068229 0.343012 -0.049412 -0.000038 0.001512 -0.033160 14 C 0.343012 4.983990 0.652710 0.006466 0.000925 0.005231 15 C -0.049412 0.652710 4.983998 -0.033904 0.005231 0.000925 16 H -0.000038 0.006466 -0.033904 0.608524 -0.001192 -0.000133 17 H 0.001512 0.000925 0.005231 -0.001192 0.592712 -0.010888 18 H -0.033160 0.005231 0.000925 -0.000133 -0.010888 0.592705 19 H 0.369554 -0.033905 0.006466 0.000001 -0.000133 -0.001192 20 H -0.044065 0.367391 -0.047090 -0.000115 0.000021 -0.000204 21 H 0.005331 -0.047090 0.367391 -0.006160 -0.000204 0.000021 22 H 0.001718 0.002037 -0.004725 -0.002431 -0.035501 0.004335 23 H -0.030136 -0.004724 0.002037 -0.000147 0.004335 -0.035500 19 20 21 22 23 1 C -0.000360 0.000001 0.000001 0.000027 0.000027 2 C 0.005106 -0.000006 0.002528 0.004390 0.000180 3 C -0.035562 0.002528 -0.000006 0.000180 0.004391 4 H 0.000074 0.000001 0.000001 0.000003 0.000003 5 H -0.000130 0.000006 0.000257 -0.000132 0.000008 6 H -0.004831 0.000257 0.000006 0.000008 -0.000132 7 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000920 -0.000059 0.000003 -0.000018 0.000184 9 O -0.000068 0.000003 -0.000059 0.000184 -0.000018 10 C -0.000038 0.005331 -0.044065 -0.030134 0.001718 11 C 0.005118 -0.000178 0.003723 0.368145 -0.031223 12 C -0.040295 0.003723 -0.000178 -0.031223 0.368144 13 C 0.369554 -0.044065 0.005331 0.001718 -0.030136 14 C -0.033905 0.367391 -0.047090 0.002037 -0.004724 15 C 0.006466 -0.047090 0.367391 -0.004725 0.002037 16 H 0.000001 -0.000115 -0.006160 -0.002431 -0.000147 17 H -0.000133 0.000021 -0.000204 -0.035501 0.004335 18 H -0.001192 -0.000204 0.000021 0.004335 -0.035500 19 H 0.608525 -0.006160 -0.000115 -0.000147 -0.002430 20 H -0.006160 0.592850 -0.006086 -0.000009 0.000541 21 H -0.000115 -0.006086 0.592849 0.000541 -0.000009 22 H -0.000147 -0.000009 0.000541 0.593584 -0.011337 23 H -0.002430 0.000541 -0.000009 -0.011337 0.593586 Mulliken charges: 1 1 C 0.205915 2 C 0.127607 3 C 0.127607 4 H 0.128790 5 H 0.143023 6 H 0.143022 7 H 0.149164 8 O -0.519689 9 O -0.519685 10 C -0.145225 11 C -0.278781 12 C -0.278776 13 C -0.145225 14 C -0.118458 15 C -0.118458 16 H 0.129606 17 H 0.148149 18 H 0.148152 19 H 0.129606 20 H 0.131322 21 H 0.131322 22 H 0.140507 23 H 0.140506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483869 2 C 0.270630 3 C 0.270629 8 O -0.519689 9 O -0.519685 10 C -0.015619 11 C 0.009876 12 C 0.009882 13 C -0.015620 14 C 0.012864 15 C 0.012864 Electronic spatial extent (au): = 1324.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= 0.0000 Z= 0.1186 Tot= 1.3672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5384 YY= -66.7358 ZZ= -63.3275 XY= -0.0001 XZ= 2.0308 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3288 YY= -1.8686 ZZ= 1.5397 XY= -0.0001 XZ= 2.0308 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3098 YYY= 0.0008 ZZZ= -2.6951 XYY= -9.5821 XXY= -0.0006 XXZ= 1.7845 XZZ= 6.5488 YZZ= -0.0003 YYZ= -2.7129 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9630 YYYY= -450.9450 ZZZZ= -383.5462 XXXY= -0.0019 XXXZ= 15.5529 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= -8.5225 ZZZY= 0.0008 XXYY= -234.0291 XXZZ= -209.4364 YYZZ= -136.5780 XXYZ= 0.0005 YYXZ= 4.0937 ZZXY= 0.0007 N-N= 6.750960112105D+02 E-N=-2.515354845421D+03 KE= 4.958005765347D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147655 29.026822 2 O -19.147651 29.026776 3 O -10.277607 15.889734 4 O -10.240721 15.887568 5 O -10.240542 15.896267 6 O -10.193956 15.895417 7 O -10.193928 15.886181 8 O -10.185457 15.874846 9 O -10.184631 15.888812 10 O -10.183844 15.882919 11 O -10.183650 15.889398 12 O -1.066292 2.259702 13 O -0.979994 2.722351 14 O -0.861542 1.371630 15 O -0.749115 1.541399 16 O -0.748112 1.508425 17 O -0.740322 1.544883 18 O -0.638043 1.723931 19 O -0.614169 1.554450 20 O -0.590716 1.503605 21 O -0.586747 1.471068 22 O -0.525084 0.984267 23 O -0.507942 1.065275 24 O -0.495008 1.515880 25 O -0.479221 1.456058 26 O -0.448364 1.108730 27 O -0.430704 1.554886 28 O -0.428832 1.401319 29 O -0.406582 1.371324 30 O -0.403540 1.311017 31 O -0.397119 1.177223 32 O -0.385159 1.203689 33 O -0.372624 1.538893 34 O -0.352631 1.601544 35 O -0.329299 2.133476 36 O -0.321979 1.647751 37 O -0.302649 1.509775 38 O -0.301911 1.546132 39 O -0.260846 1.627207 40 O -0.259800 2.131552 41 O -0.236976 1.768104 42 V 0.011852 1.423261 43 V 0.077372 0.945493 44 V 0.096117 1.103538 45 V 0.109602 1.075676 46 V 0.122842 1.953165 47 V 0.130584 1.238102 48 V 0.138353 1.343423 49 V 0.141278 1.024585 50 V 0.154845 1.156891 51 V 0.171048 1.260926 52 V 0.171057 1.664293 53 V 0.171814 1.353811 54 V 0.198150 2.058663 55 V 0.200772 1.223641 56 V 0.209995 1.419203 57 V 0.212914 1.702126 58 V 0.224613 1.704019 59 V 0.225748 1.204355 60 V 0.241498 1.600153 61 V 0.243815 1.646051 62 V 0.253035 1.649016 63 V 0.279787 1.702727 64 V 0.314191 2.573217 65 V 0.344475 1.867236 66 V 0.395241 2.122969 67 V 0.422553 2.116102 68 V 0.486204 1.664511 69 V 0.499909 1.951708 70 V 0.514803 1.786846 71 V 0.531337 1.877655 72 V 0.547974 2.567019 73 V 0.556616 2.002396 74 V 0.562629 2.260862 75 V 0.592800 2.311520 76 V 0.598851 2.406281 77 V 0.604376 2.359414 78 V 0.622746 2.207012 79 V 0.639548 2.525963 80 V 0.640665 2.277255 81 V 0.661563 2.342209 82 V 0.676357 2.523307 83 V 0.678801 2.649838 84 V 0.710296 2.396038 85 V 0.712896 2.252061 86 V 0.768080 2.262268 87 V 0.791140 2.058110 88 V 0.805275 2.667890 89 V 0.809689 2.236399 90 V 0.828966 2.501499 91 V 0.830125 2.669766 92 V 0.839635 2.729389 93 V 0.844214 2.728768 94 V 0.852813 2.492031 95 V 0.859820 2.571815 96 V 0.865662 2.696752 97 V 0.879978 2.625990 98 V 0.897997 2.562626 99 V 0.913381 2.659198 100 V 0.913663 2.391338 101 V 0.933460 2.693708 102 V 0.937359 2.782996 103 V 0.942145 2.781163 104 V 0.961594 2.412936 105 V 1.030936 2.556511 106 V 1.036594 2.761550 107 V 1.074069 2.327776 108 V 1.103345 2.817708 109 V 1.113261 3.133867 110 V 1.161652 2.395683 111 V 1.173766 2.571355 112 V 1.204007 2.572336 113 V 1.222005 2.318168 114 V 1.259491 2.509646 115 V 1.305551 2.580332 116 V 1.331902 2.540223 117 V 1.377160 2.968619 118 V 1.393654 2.869592 119 V 1.490059 2.675606 120 V 1.494379 2.633119 121 V 1.537479 2.718286 122 V 1.581896 2.733959 123 V 1.589782 2.703071 124 V 1.635932 2.843393 125 V 1.640373 2.938025 126 V 1.677454 2.900968 127 V 1.698043 2.990582 128 V 1.718201 3.021722 129 V 1.731149 2.966010 130 V 1.761473 3.076400 131 V 1.776039 3.023743 132 V 1.792735 3.070008 133 V 1.823194 3.322690 134 V 1.826966 3.009200 135 V 1.865745 3.322093 136 V 1.897125 3.230222 137 V 1.923865 3.306244 138 V 1.932148 3.385012 139 V 1.966031 3.816259 140 V 1.990792 3.473832 141 V 2.008864 3.688965 142 V 2.025280 3.448366 143 V 2.048434 3.456741 144 V 2.050552 3.710951 145 V 2.072359 3.502659 146 V 2.101201 3.516656 147 V 2.118188 3.563450 148 V 2.124811 3.541847 149 V 2.188078 3.443960 150 V 2.198456 3.722431 151 V 2.202656 3.985449 152 V 2.235984 3.746452 153 V 2.251427 3.643223 154 V 2.306340 3.762596 155 V 2.350701 3.727602 156 V 2.371644 3.810975 157 V 2.384933 3.778159 158 V 2.406223 3.737869 159 V 2.428254 3.970149 160 V 2.437480 3.881949 161 V 2.447162 3.883134 162 V 2.473014 3.927339 163 V 2.534457 3.958706 164 V 2.574802 4.025743 165 V 2.608458 4.255052 166 V 2.661705 4.188021 167 V 2.666856 4.142289 168 V 2.697104 4.224155 169 V 2.697371 4.170077 170 V 2.731075 4.241938 171 V 2.774341 4.458739 172 V 2.786120 4.314365 173 V 2.823475 4.367712 174 V 2.871925 4.586060 175 V 2.895120 4.661406 176 V 2.913195 4.623977 177 V 2.998275 4.599306 178 V 3.151876 5.081274 179 V 3.997044 10.764599 180 V 4.170992 10.159057 181 V 4.184419 10.552554 182 V 4.264331 10.281983 183 V 4.281403 10.292630 184 V 4.416628 10.680942 185 V 4.428248 10.552782 186 V 4.557052 10.556918 187 V 4.564977 10.641375 188 V 4.709435 11.103008 189 V 5.028356 12.111306 Total kinetic energy from orbitals= 4.958005765347D+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 0.018388386 -0.000003392 -0.023794943 2 6 -0.012756943 -0.007497260 0.002948397 3 6 -0.012755801 0.007500106 0.002946176 4 1 -0.007570441 0.000001098 -0.000307043 5 1 0.006913060 0.006269416 0.006150949 6 1 0.006912514 -0.006268202 0.006152020 7 1 0.001918296 0.000001373 0.009623235 8 8 -0.003220790 -0.013229548 0.004622537 9 8 -0.003218969 0.013229276 0.004619638 10 6 0.002634160 -0.001822950 -0.004883865 11 6 -0.003258905 -0.007548702 0.007642648 12 6 -0.003258769 0.007552274 0.007640260 13 6 0.002633971 0.001821005 -0.004884078 14 6 -0.004520477 -0.001284341 0.002625183 15 6 -0.004520662 0.001286316 0.002625313 16 1 -0.000234473 0.008646943 -0.001009877 17 1 0.005226452 0.001210734 -0.003020548 18 1 0.005226255 -0.001213345 -0.003020539 19 1 -0.000235752 -0.008647214 -0.001006227 20 1 0.006906663 -0.000396515 -0.003635198 21 1 0.006907091 0.000393986 -0.003635836 22 1 -0.004057658 0.000769746 -0.004199284 23 1 -0.004057207 -0.000770805 -0.004198916 ------------------------------------------------------------------- Cartesian Forces: Max 0.023794943 RMS 0.006565056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013282372 RMS 0.003055970 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 --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-7.86354287D-03 EMin= 3.62554506D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02361913 RMS(Int)= 0.00060324 Iteration 2 RMS(Cart)= 0.00054288 RMS(Int)= 0.00029570 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07819 -0.00162 0.00000 -0.00470 -0.00470 2.07349 R2 2.07888 -0.00442 0.00000 -0.01284 -0.01284 2.06604 R3 2.71916 -0.01328 0.00000 -0.03378 -0.03363 2.68552 R4 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R5 2.94318 -0.00465 0.00000 -0.01535 -0.01518 2.92800 R6 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R7 2.72836 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R8 2.93619 -0.00192 0.00000 -0.00698 -0.00686 2.92933 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06640 R10 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R11 2.93619 -0.00192 0.00000 -0.00698 -0.00686 2.92933 R12 2.93039 -0.00017 0.00000 0.00122 0.00114 2.93153 R13 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R14 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R15 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R16 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R17 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R18 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R19 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R20 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R21 2.86816 0.00118 0.00000 0.00193 0.00189 2.87004 R22 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R23 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R24 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R25 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 A1 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 A2 1.91205 0.00106 0.00000 0.00966 0.00950 1.92155 A3 1.91205 0.00106 0.00000 0.00967 0.00951 1.92156 A4 1.87355 0.00155 0.00000 0.02213 0.02142 1.89498 A5 1.87355 0.00155 0.00000 0.02213 0.02143 1.89497 A6 1.87034 0.00363 0.00000 0.01846 0.01821 1.88855 A7 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A8 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83579 A9 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A10 1.81441 0.00223 0.00000 0.04237 0.04304 1.85744 A11 1.95088 -0.00289 0.00000 -0.03679 -0.03820 1.91269 A12 1.95099 0.00334 0.00000 0.03569 0.03560 1.98659 A13 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96003 A14 1.83653 -0.00158 0.00000 -0.00057 -0.00074 1.83579 A15 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A16 1.81441 0.00223 0.00000 0.04236 0.04303 1.85744 A17 1.95089 -0.00289 0.00000 -0.03678 -0.03819 1.91270 A18 1.95098 0.00334 0.00000 0.03569 0.03560 1.98657 A19 1.91078 -0.00024 0.00000 -0.00813 -0.00787 1.90290 A20 1.91078 -0.00024 0.00000 -0.00814 -0.00788 1.90290 A21 1.90739 -0.00101 0.00000 -0.00731 -0.00733 1.90006 A22 1.84533 0.00091 0.00000 0.01537 0.01539 1.86072 A23 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A24 1.87398 0.00149 0.00000 0.01243 0.01246 1.88644 A25 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A26 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A27 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A28 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90626 A29 1.91160 -0.00082 0.00000 -0.01309 -0.01306 1.89855 A30 1.93618 0.00125 0.00000 0.01244 0.01235 1.94852 A31 1.92925 0.00113 0.00000 0.01000 0.00993 1.93918 A32 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A34 1.93618 0.00125 0.00000 0.01244 0.01234 1.94852 A35 1.92925 0.00113 0.00000 0.01000 0.00992 1.93917 A36 1.90691 0.00013 0.00000 -0.00072 -0.00066 1.90626 A37 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A38 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A39 1.90737 -0.00101 0.00000 -0.00730 -0.00732 1.90005 A40 1.84535 0.00091 0.00000 0.01537 0.01539 1.86073 A41 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A42 1.87398 0.00149 0.00000 0.01243 0.01246 1.88644 A43 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A44 1.97471 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A45 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A46 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A47 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A48 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99393 A49 2.08004 0.00511 0.00000 0.03287 0.03290 2.11294 A50 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 D1 1.75118 0.00345 0.00000 0.02869 0.02881 1.77999 D2 -2.32981 -0.00481 0.00000 -0.04412 -0.04456 -2.37437 D3 -0.32185 -0.00049 0.00000 0.00125 0.00107 -0.32078 D4 -1.75113 -0.00345 0.00000 -0.02869 -0.02882 -1.77995 D5 2.32986 0.00481 0.00000 0.04410 0.04455 2.37441 D6 0.32189 0.00048 0.00000 -0.00126 -0.00108 0.32081 D7 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 1.97771 0.00123 0.00000 0.03553 0.03536 2.01307 D9 -2.20425 0.00443 0.00000 0.07570 0.07537 -2.12887 D10 -1.97759 -0.00123 0.00000 -0.03556 -0.03539 -2.01298 D11 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D12 2.10129 0.00320 0.00000 0.04015 0.03999 2.14129 D13 2.20435 -0.00443 0.00000 -0.07574 -0.07540 2.12894 D14 -2.10118 -0.00320 0.00000 -0.04019 -0.04003 -2.14121 D15 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D16 -0.19594 0.00028 0.00000 0.00327 0.00314 -0.19280 D17 -2.29492 0.00109 0.00000 0.01849 0.01932 -2.27560 D18 1.88110 0.00143 0.00000 0.01784 0.01790 1.89900 D19 1.03550 0.00223 0.00000 0.01951 0.01942 1.05492 D20 -0.97665 0.00051 0.00000 0.00055 0.00041 -0.97624 D21 -3.11896 0.00129 0.00000 0.01225 0.01217 -3.10680 D22 -3.02042 -0.00106 0.00000 -0.05135 -0.05080 -3.07122 D23 1.25061 -0.00278 0.00000 -0.07031 -0.06981 1.18080 D24 -0.89170 -0.00201 0.00000 -0.05861 -0.05805 -0.94975 D25 -0.99472 0.00202 0.00000 0.00102 0.00087 -0.99385 D26 -3.00687 0.00029 0.00000 -0.01793 -0.01815 -3.02502 D27 1.13400 0.00107 0.00000 -0.00624 -0.00638 1.12762 D28 0.19584 -0.00028 0.00000 -0.00324 -0.00311 0.19272 D29 2.29482 -0.00109 0.00000 -0.01847 -0.01930 2.27552 D30 -1.88120 -0.00143 0.00000 -0.01781 -0.01787 -1.89907 D31 -1.03557 -0.00223 0.00000 -0.01947 -0.01939 -1.05496 D32 0.97658 -0.00051 0.00000 -0.00052 -0.00038 0.97620 D33 3.11890 -0.00129 0.00000 -0.01222 -0.01214 3.10676 D34 3.02035 0.00106 0.00000 0.05137 0.05082 3.07117 D35 -1.25069 0.00278 0.00000 0.07033 0.06984 -1.18085 D36 0.89163 0.00201 0.00000 0.05863 0.05807 0.94971 D37 0.99464 -0.00202 0.00000 -0.00099 -0.00084 0.99380 D38 3.00679 -0.00029 0.00000 0.01796 0.01817 3.02497 D39 -1.13407 -0.00107 0.00000 0.00626 0.00641 -1.12766 D40 -1.03877 -0.00119 0.00000 -0.01526 -0.01518 -1.05394 D41 1.09053 -0.00048 0.00000 -0.00695 -0.00697 1.08356 D42 3.12070 -0.00115 0.00000 -0.01254 -0.01259 3.10811 D43 0.95493 0.00015 0.00000 0.00562 0.00575 0.96068 D44 3.08422 0.00087 0.00000 0.01393 0.01396 3.09819 D45 -1.16880 0.00019 0.00000 0.00834 0.00835 -1.16045 D46 3.11772 -0.00019 0.00000 0.00011 0.00026 3.11798 D47 -1.03617 0.00053 0.00000 0.00842 0.00847 -1.02770 D48 0.99399 -0.00015 0.00000 0.00283 0.00285 0.99684 D49 1.03112 -0.00087 0.00000 -0.00300 -0.00277 1.02836 D50 -2.12559 -0.00020 0.00000 0.00152 0.00174 -2.12385 D51 -1.00378 -0.00086 0.00000 -0.00802 -0.00810 -1.01188 D52 2.12269 -0.00019 0.00000 -0.00350 -0.00360 2.11909 D53 -3.13984 -0.00112 0.00000 -0.01273 -0.01261 3.13073 D54 -0.01337 -0.00044 0.00000 -0.00821 -0.00811 -0.02147 D55 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D56 2.11184 0.00002 0.00000 0.00030 0.00022 2.11206 D57 -2.11316 0.00123 0.00000 0.01671 0.01675 -2.09641 D58 -2.11181 -0.00002 0.00000 -0.00031 -0.00024 -2.11204 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D60 2.05820 0.00121 0.00000 0.01641 0.01652 2.07472 D61 2.11319 -0.00123 0.00000 -0.01672 -0.01676 2.09643 D62 -2.05817 -0.00121 0.00000 -0.01642 -0.01653 -2.07470 D63 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D64 1.03875 0.00119 0.00000 0.01527 0.01519 1.05394 D65 -0.95495 -0.00015 0.00000 -0.00561 -0.00574 -0.96069 D66 -3.11774 0.00019 0.00000 -0.00009 -0.00025 -3.11798 D67 -1.09054 0.00048 0.00000 0.00696 0.00698 -1.08356 D68 -3.08424 -0.00087 0.00000 -0.01392 -0.01395 -3.09819 D69 1.03616 -0.00053 0.00000 -0.00841 -0.00846 1.02770 D70 -3.12071 0.00115 0.00000 0.01254 0.01259 -3.10812 D71 1.16878 -0.00019 0.00000 -0.00834 -0.00834 1.16044 D72 -0.99401 0.00015 0.00000 -0.00282 -0.00284 -0.99685 D73 -1.03112 0.00087 0.00000 0.00301 0.00277 -1.02835 D74 2.12560 0.00020 0.00000 -0.00152 -0.00174 2.12386 D75 1.00377 0.00086 0.00000 0.00802 0.00811 1.01188 D76 -2.12269 0.00019 0.00000 0.00350 0.00360 -2.11909 D77 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13074 D78 0.01337 0.00044 0.00000 0.00821 0.00811 0.02148 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -3.12521 -0.00084 0.00000 -0.00552 -0.00532 -3.13053 D81 3.12523 0.00084 0.00000 0.00551 0.00531 3.13053 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013282 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131399 0.001800 NO RMS Displacement 0.023663 0.001200 NO Predicted change in Energy=-4.235787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284430 0.000184 0.366188 2 6 0 -0.420789 -0.774828 -0.793235 3 6 0 -0.420701 0.774603 -0.793501 4 1 0 -2.145560 0.000342 1.454608 5 1 0 -0.417571 -1.189961 -1.804854 6 1 0 -0.417482 1.189388 -1.805263 7 1 0 -3.345499 0.000215 0.102669 8 8 0 -1.676414 1.151266 -0.203814 9 8 0 -1.676571 -1.151144 -0.203478 10 6 0 0.816260 -1.291984 -0.015305 11 6 0 0.741435 -0.776455 1.445913 12 6 0 0.741543 0.776911 1.445627 13 6 0 0.816426 1.291888 -0.015784 14 6 0 2.034899 0.668045 -0.673643 15 6 0 2.034815 -0.668544 -0.673393 16 1 0 0.841695 -2.384945 -0.041349 17 1 0 -0.156868 -1.180271 1.925199 18 1 0 -0.156703 1.181026 1.924770 19 1 0 0.842006 2.384835 -0.042236 20 1 0 2.825915 1.286489 -1.089637 21 1 0 2.825753 -1.287242 -1.089156 22 1 0 1.597567 -1.170680 2.003020 23 1 0 1.597735 1.171221 2.002579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327674 0.000000 3 C 2.327679 1.549431 0.000000 4 H 1.097243 2.937434 2.937450 0.000000 5 H 3.100811 1.093489 2.209605 3.876449 0.000000 6 H 3.100791 2.209606 1.093490 3.876447 2.379349 7 H 1.093302 3.155514 3.155509 1.807649 3.691602 8 O 1.421117 2.373573 1.437505 2.072459 3.103120 9 O 1.421115 1.437503 2.373570 2.072467 2.037399 10 C 3.380756 1.550133 2.531095 3.550088 2.176059 11 C 3.305274 2.522806 2.961641 2.989687 3.475884 12 C 3.305299 2.961657 2.522798 2.989732 3.972122 13 C 3.380785 2.531096 1.550133 3.550141 3.298953 14 C 4.492648 2.850717 2.460832 4.738303 3.278175 15 C 4.492639 2.460822 2.850729 4.738283 2.750686 16 H 3.953174 2.179833 3.484554 4.105017 2.474608 17 H 2.889725 2.761145 3.358939 2.360126 3.739165 18 H 2.889773 3.358967 2.761137 2.360216 4.427158 19 H 3.953223 3.484555 2.179834 4.105106 4.180015 20 H 5.467141 3.857197 3.300037 5.730874 4.143011 21 H 5.467126 3.300026 3.857212 5.730843 3.322775 22 H 4.372647 3.471238 3.959553 3.960182 4.308254 23 H 4.372678 3.959561 3.471233 3.960238 4.912553 6 7 8 9 10 6 H 0.000000 7 H 3.691561 0.000000 8 O 2.037401 2.050535 0.000000 9 O 3.103081 2.050531 2.302410 0.000000 10 C 3.298981 4.359350 3.495487 2.503887 0.000000 11 C 3.972125 4.371562 3.504812 2.950871 1.551299 12 C 3.475883 4.371579 2.950815 3.504885 2.533818 13 C 2.176068 4.359366 2.503873 3.495521 2.583872 14 C 2.750733 5.476982 3.772013 4.159989 2.400043 15 C 3.278231 5.476978 4.159980 3.772016 1.518761 16 H 4.180045 4.821029 4.344198 2.808952 1.093567 17 H 4.427138 3.857788 3.503967 2.615647 2.173710 18 H 3.739148 3.857822 2.615584 3.504063 3.290339 19 H 2.474605 4.821059 2.808957 4.344235 3.677008 20 H 3.322826 6.415796 4.590636 5.196125 3.441137 21 H 4.143076 6.415789 5.196120 4.590628 2.278430 22 H 4.912572 5.423673 4.580447 3.948290 2.167669 23 H 4.308259 5.423696 3.948243 4.580518 3.278710 11 12 13 14 15 11 C 0.000000 12 C 1.553367 0.000000 13 C 2.533816 1.551299 0.000000 14 C 2.872655 2.485141 1.518761 0.000000 15 C 2.485143 2.872654 2.400044 1.336589 0.000000 16 H 2.192997 3.495492 3.677008 3.338305 2.183815 17 H 1.095323 2.206286 3.290332 3.869638 3.437735 18 H 2.206284 1.095323 2.173711 3.437734 3.869640 19 H 3.495491 2.193000 1.093567 2.183812 3.338304 20 H 3.876830 3.321422 2.278429 1.086844 2.149709 21 H 3.321424 3.876827 3.441139 2.149710 1.086844 22 H 1.094871 2.199222 3.278717 3.276689 2.757991 23 H 2.199220 1.094871 2.167670 2.757981 3.276675 16 17 18 19 20 16 H 0.000000 17 H 2.513101 0.000000 18 H 4.192681 2.361298 0.000000 19 H 4.769780 4.192676 2.513103 0.000000 20 H 4.302960 4.906235 4.241908 2.497861 0.000000 21 H 2.497866 4.241911 4.906235 4.302958 2.573731 22 H 2.495040 1.756187 2.934980 4.170807 4.136550 23 H 4.170798 2.934985 1.756190 2.495046 3.329191 21 22 23 21 H 0.000000 22 H 3.329201 0.000000 23 H 4.136532 2.341901 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.306595 -0.000011 0.307205 2 6 0 0.425950 0.774740 -0.824608 3 6 0 0.425944 -0.774691 -0.824657 4 1 0 2.183853 -0.000023 1.397562 5 1 0 0.407733 1.189731 -1.836127 6 1 0 0.407769 -1.189618 -1.836203 7 1 0 3.363646 -0.000023 0.028006 8 8 0 1.690270 -1.151205 -0.253572 9 8 0 1.690305 1.151205 -0.253560 10 6 0 -0.799474 1.291940 -0.028522 11 6 0 -0.702997 0.776620 1.431500 12 6 0 -0.703023 -0.776746 1.431432 13 6 0 -0.799505 -1.291932 -0.028637 14 6 0 -2.027618 -0.668246 -0.668473 15 6 0 -2.027604 0.668343 -0.668411 16 1 0 -0.825352 2.384896 -0.054339 17 1 0 0.202282 1.180551 1.897378 18 1 0 0.202240 -1.180746 1.897281 19 1 0 -0.825414 -2.384885 -0.054555 20 1 0 -2.824672 -1.286790 -1.072625 21 1 0 -2.824644 1.286941 -1.072506 22 1 0 -1.550808 1.170878 2.001165 23 1 0 -1.550855 -1.171023 2.001054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131559 1.1750524 1.0761476 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8689940984 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= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000135 -0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501590 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 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 0.008295732 -0.000000736 -0.008078290 2 6 -0.004551287 -0.002815723 0.001485849 3 6 -0.004551218 0.002817437 0.001485858 4 1 -0.001855103 -0.000000006 0.002539030 5 1 0.000655817 0.000476548 -0.000643328 6 1 0.000656575 -0.000476905 -0.000643069 7 1 -0.002120495 0.000000333 0.001998351 8 8 0.002372439 -0.005074413 0.000395116 9 8 0.002373712 0.005073506 0.000395149 10 6 0.000830611 -0.000361532 -0.001075309 11 6 0.000492680 -0.000848794 0.001464783 12 6 0.000492904 0.000849085 0.001464387 13 6 0.000830745 0.000360795 -0.001075510 14 6 -0.002322146 0.003882607 0.000546153 15 6 -0.002322699 -0.003882165 0.000548056 16 1 -0.000143212 -0.000325641 0.000211026 17 1 -0.000186047 0.000444125 -0.000570265 18 1 -0.000185907 -0.000444268 -0.000570196 19 1 -0.000143409 0.000325690 0.000211240 20 1 0.000592288 -0.000881802 -0.000162142 21 1 0.000592367 0.000881650 -0.000162508 22 1 0.000097932 0.000524326 0.000117681 23 1 0.000097722 -0.000524115 0.000117940 ------------------------------------------------------------------- Cartesian Forces: Max 0.008295732 RMS 0.002204866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079286 RMS 0.000929480 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6632D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04475 0.04915 0.04917 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24190 Eigenvalues --- 0.25244 0.25776 0.27142 0.27761 0.27793 Eigenvalues --- 0.29954 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33674 Eigenvalues --- 0.34320 0.34970 0.36126 0.36216 0.36262 Eigenvalues --- 0.39321 0.39450 0.51659 RFO step: Lambda=-5.89089827D-04 EMin= 3.65404945D-03 Quartic linear search produced a step of 0.10726. Iteration 1 RMS(Cart)= 0.00883435 RMS(Int)= 0.00009007 Iteration 2 RMS(Cart)= 0.00007407 RMS(Int)= 0.00004047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07349 0.00228 -0.00050 0.00764 0.00714 2.08063 R2 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07026 R3 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R4 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R5 2.92800 0.00059 -0.00163 0.00648 0.00485 2.93285 R6 2.06639 0.00042 -0.00270 0.00223 -0.00047 2.06592 R7 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R8 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R9 2.06640 0.00042 -0.00270 0.00223 -0.00047 2.06592 R10 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R11 2.92933 -0.00012 -0.00074 0.00002 -0.00070 2.92863 R12 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R13 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R14 2.06654 0.00032 -0.00275 0.00192 -0.00084 2.06571 R15 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R16 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R17 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R18 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R19 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R20 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R21 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R22 2.06654 0.00032 -0.00275 0.00191 -0.00084 2.06571 R23 2.52579 0.00265 -0.00111 0.00544 0.00433 2.53011 R24 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R25 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 A1 1.94113 -0.00227 -0.00809 -0.02224 -0.03031 1.91081 A2 1.92155 0.00034 0.00102 0.00508 0.00604 1.92759 A3 1.92156 0.00034 0.00102 0.00507 0.00604 1.92760 A4 1.89498 0.00031 0.00230 0.00487 0.00702 1.90200 A5 1.89497 0.00031 0.00230 0.00486 0.00702 1.90199 A6 1.88855 0.00104 0.00195 0.00301 0.00489 1.89344 A7 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95348 A8 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83309 A9 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A10 1.85744 0.00068 0.00462 0.00814 0.01284 1.87028 A11 1.91269 0.00002 -0.00410 0.00250 -0.00176 1.91092 A12 1.98659 -0.00025 0.00382 -0.00702 -0.00321 1.98338 A13 1.96003 -0.00020 -0.00340 -0.00305 -0.00656 1.95347 A14 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83310 A15 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A16 1.85744 0.00068 0.00462 0.00814 0.01285 1.87029 A17 1.91270 0.00002 -0.00410 0.00250 -0.00177 1.91093 A18 1.98657 -0.00025 0.00382 -0.00702 -0.00320 1.98337 A19 1.90290 -0.00001 -0.00084 -0.00106 -0.00187 1.90103 A20 1.90290 -0.00001 -0.00084 -0.00106 -0.00187 1.90103 A21 1.90006 0.00008 -0.00079 0.00014 -0.00065 1.89941 A22 1.86072 -0.00064 0.00165 -0.00655 -0.00491 1.85582 A23 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A24 1.88644 0.00004 0.00134 -0.00073 0.00061 1.88705 A25 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A26 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A27 1.90937 0.00011 -0.00112 0.00218 0.00105 1.91043 A28 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A29 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A30 1.94852 -0.00018 0.00132 -0.00535 -0.00404 1.94448 A31 1.93918 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A32 1.86074 0.00028 0.00018 0.00471 0.00488 1.86562 A33 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A34 1.94852 -0.00018 0.00132 -0.00535 -0.00404 1.94448 A35 1.93917 -0.00030 0.00106 -0.00287 -0.00182 1.93736 A36 1.90626 -0.00025 -0.00007 -0.00449 -0.00456 1.90169 A37 1.89855 0.00036 -0.00140 0.00606 0.00466 1.90321 A38 1.86074 0.00028 0.00018 0.00471 0.00488 1.86563 A39 1.90005 0.00008 -0.00079 0.00014 -0.00064 1.89941 A40 1.86073 -0.00064 0.00165 -0.00656 -0.00491 1.85582 A41 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A42 1.88644 0.00004 0.00134 -0.00073 0.00061 1.88705 A43 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A44 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A45 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A46 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A47 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 A48 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A49 2.11294 0.00103 0.00353 0.00494 0.00846 2.12140 A50 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16540 D1 1.77999 0.00102 0.00309 -0.00102 0.00211 1.78210 D2 -2.37437 -0.00137 -0.00478 -0.02219 -0.02706 -2.40143 D3 -0.32078 -0.00025 0.00011 -0.01209 -0.01202 -0.33280 D4 -1.77995 -0.00102 -0.00309 0.00100 -0.00213 -1.78208 D5 2.37441 0.00137 0.00478 0.02218 0.02705 2.40145 D6 0.32081 0.00025 -0.00012 0.01207 0.01200 0.33281 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 2.01307 0.00040 0.00379 0.00665 0.01042 2.02349 D9 -2.12887 -0.00007 0.00808 -0.00234 0.00571 -2.12317 D10 -2.01298 -0.00040 -0.00380 -0.00669 -0.01046 -2.02344 D11 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D12 2.14129 -0.00048 0.00429 -0.00901 -0.00473 2.13655 D13 2.12894 0.00007 -0.00809 0.00230 -0.00574 2.12320 D14 -2.14121 0.00048 -0.00429 0.00897 0.00470 -2.13651 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -0.19280 0.00002 0.00034 -0.00654 -0.00620 -0.19900 D17 -2.27560 0.00018 0.00207 -0.00566 -0.00347 -2.27907 D18 1.89900 -0.00016 0.00192 -0.01014 -0.00819 1.89081 D19 1.05492 -0.00034 0.00208 -0.00373 -0.00166 1.05327 D20 -0.97624 -0.00008 0.00004 0.00052 0.00054 -0.97570 D21 -3.10680 -0.00023 0.00131 -0.00228 -0.00099 -3.10779 D22 -3.07122 -0.00040 -0.00545 -0.00477 -0.01015 -3.08137 D23 1.18080 -0.00014 -0.00749 -0.00052 -0.00795 1.17285 D24 -0.94975 -0.00029 -0.00623 -0.00332 -0.00949 -0.95924 D25 -0.99385 0.00032 0.00009 0.00277 0.00287 -0.99098 D26 -3.02502 0.00057 -0.00195 0.00702 0.00506 -3.01995 D27 1.12762 0.00043 -0.00068 0.00422 0.00353 1.13115 D28 0.19272 -0.00002 -0.00033 0.00657 0.00623 0.19895 D29 2.27552 -0.00018 -0.00207 0.00569 0.00350 2.27903 D30 -1.89907 0.00016 -0.00192 0.01017 0.00822 -1.89085 D31 -1.05496 0.00034 -0.00208 0.00375 0.00168 -1.05329 D32 0.97620 0.00008 -0.00004 -0.00050 -0.00052 0.97568 D33 3.10676 0.00023 -0.00130 0.00230 0.00102 3.10777 D34 3.07117 0.00040 0.00545 0.00479 0.01018 3.08135 D35 -1.18085 0.00014 0.00749 0.00054 0.00798 -1.17287 D36 0.94971 0.00029 0.00623 0.00335 0.00951 0.95922 D37 0.99380 -0.00032 -0.00009 -0.00275 -0.00284 0.99096 D38 3.02497 -0.00057 0.00195 -0.00700 -0.00504 3.01993 D39 -1.12766 -0.00043 0.00069 -0.00420 -0.00350 -1.13117 D40 -1.05394 0.00043 -0.00163 0.00344 0.00182 -1.05212 D41 1.08356 0.00012 -0.00075 -0.00466 -0.00541 1.07816 D42 3.10811 0.00051 -0.00135 0.00184 0.00049 3.10860 D43 0.96068 -0.00026 0.00062 -0.00461 -0.00398 0.95670 D44 3.09819 -0.00058 0.00150 -0.01271 -0.01120 3.08698 D45 -1.16045 -0.00018 0.00090 -0.00620 -0.00531 -1.16576 D46 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D47 -1.02770 -0.00018 0.00091 -0.00764 -0.00672 -1.03442 D48 0.99684 0.00021 0.00031 -0.00113 -0.00083 0.99602 D49 1.02836 0.00004 -0.00030 0.00065 0.00039 1.02875 D50 -2.12385 -0.00012 0.00019 -0.00558 -0.00538 -2.12923 D51 -1.01188 0.00026 -0.00087 0.00424 0.00337 -1.00851 D52 2.11909 0.00010 -0.00039 -0.00199 -0.00240 2.11669 D53 3.13073 0.00010 -0.00135 0.00194 0.00061 3.13134 D54 -0.02147 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D55 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D56 2.11206 -0.00036 0.00002 -0.00765 -0.00763 2.10442 D57 -2.09641 -0.00033 0.00180 -0.00715 -0.00534 -2.10176 D58 -2.11204 0.00036 -0.00003 0.00764 0.00762 -2.10442 D59 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.07472 0.00003 0.00177 0.00050 0.00228 2.07701 D61 2.09643 0.00033 -0.00180 0.00714 0.00533 2.10177 D62 -2.07470 -0.00003 -0.00177 -0.00051 -0.00229 -2.07700 D63 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D64 1.05394 -0.00043 0.00163 -0.00343 -0.00181 1.05212 D65 -0.96069 0.00026 -0.00062 0.00461 0.00399 -0.95670 D66 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D67 -1.08356 -0.00012 0.00075 0.00466 0.00541 -1.07815 D68 -3.09819 0.00058 -0.00150 0.01271 0.01121 -3.08698 D69 1.02770 0.00018 -0.00091 0.00764 0.00672 1.03442 D70 -3.10812 -0.00051 0.00135 -0.00184 -0.00048 -3.10860 D71 1.16044 0.00019 -0.00089 0.00621 0.00532 1.16576 D72 -0.99685 -0.00021 -0.00031 0.00114 0.00083 -0.99602 D73 -1.02835 -0.00004 0.00030 -0.00065 -0.00039 -1.02874 D74 2.12386 0.00012 -0.00019 0.00558 0.00538 2.12924 D75 1.01188 -0.00026 0.00087 -0.00424 -0.00337 1.00851 D76 -2.11909 -0.00010 0.00039 0.00199 0.00240 -2.11669 D77 -3.13074 -0.00010 0.00135 -0.00194 -0.00060 -3.13134 D78 0.02148 0.00006 0.00087 0.00429 0.00517 0.02664 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.13053 0.00015 -0.00057 0.00639 0.00580 -3.12473 D81 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.058815 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-3.404693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264021 0.000194 0.365984 2 6 0 -0.421148 -0.776113 -0.796836 3 6 0 -0.421057 0.775882 -0.797112 4 1 0 -2.125164 0.000366 1.458214 5 1 0 -0.409712 -1.184517 -1.810862 6 1 0 -0.409596 1.183924 -1.811283 7 1 0 -3.334669 0.000222 0.133793 8 8 0 -1.669479 1.146779 -0.207303 9 8 0 -1.669629 -1.146653 -0.206930 10 6 0 0.813185 -1.295039 -0.016515 11 6 0 0.735720 -0.777181 1.446258 12 6 0 0.735819 0.777627 1.445974 13 6 0 0.813346 1.294939 -0.016990 14 6 0 2.027031 0.669194 -0.674516 15 6 0 2.026949 -0.669685 -0.674270 16 1 0 0.838096 -2.387591 -0.041619 17 1 0 -0.167515 -1.176461 1.917355 18 1 0 -0.167365 1.177193 1.916926 19 1 0 0.838395 2.387479 -0.042493 20 1 0 2.826233 1.278246 -1.090370 21 1 0 2.826075 -1.278989 -1.089901 22 1 0 1.587908 -1.169276 2.009427 23 1 0 1.588060 1.169819 2.008995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313219 0.000000 3 C 2.313222 1.551995 0.000000 4 H 1.101021 2.931184 2.931194 0.000000 5 H 3.095264 1.093240 2.207031 3.877317 0.000000 6 H 3.095255 2.207030 1.093240 3.877318 2.368441 7 H 1.095537 3.155530 3.155529 1.793598 3.706840 8 O 1.413080 2.367150 1.429684 2.072645 3.097315 9 O 1.413078 1.429683 2.367148 2.072648 2.039957 10 C 3.360525 1.549762 2.534048 3.533666 2.174253 11 C 3.281730 2.523850 2.963587 2.964689 3.476604 12 C 3.281740 2.963592 2.523846 2.964710 3.971049 13 C 3.360539 2.534047 1.549762 3.533693 3.295687 14 C 4.465795 2.845603 2.453477 4.715569 3.265768 15 C 4.465790 2.453472 2.845609 4.715559 2.737555 16 H 3.935834 2.180117 3.487664 4.090569 2.476820 17 H 2.861224 2.755257 3.353245 2.329832 3.736085 18 H 2.861244 3.353255 2.755252 2.329874 4.419594 19 H 3.935857 3.487664 2.180118 4.090613 4.176609 20 H 5.446564 3.853834 3.298979 5.713544 4.129849 21 H 5.446557 3.298974 3.853841 5.713528 3.316478 22 H 4.348094 3.473615 3.961848 3.931768 4.311071 23 H 4.348107 3.961851 3.473611 3.931795 4.911752 6 7 8 9 10 6 H 0.000000 7 H 3.706821 0.000000 8 O 2.039961 2.050316 0.000000 9 O 3.097293 2.050311 2.293433 0.000000 10 C 3.295701 4.347987 3.487477 2.494522 0.000000 11 C 3.971053 4.346837 3.495836 2.941980 1.553668 12 C 3.476605 4.346844 2.941948 3.495872 2.537874 13 C 2.174258 4.347995 2.494512 3.487494 2.589978 14 C 2.737579 5.463398 3.756403 4.145025 2.400957 15 C 3.265795 5.463395 4.145019 3.756407 1.515563 16 H 4.176622 4.810862 4.336723 2.802845 1.093125 17 H 4.419588 3.820542 3.488196 2.601887 2.171563 18 H 3.736077 3.820555 2.601850 3.488241 3.288100 19 H 2.476822 4.810877 2.802844 4.336740 3.682696 20 H 3.316504 6.410041 4.583505 5.183954 3.439087 21 H 4.129879 6.410037 5.183950 4.583503 2.281258 22 H 4.911762 5.396063 4.570402 3.940088 2.172661 23 H 4.311074 5.396073 3.940060 4.570438 3.283085 11 12 13 14 15 11 C 0.000000 12 C 1.554807 0.000000 13 C 2.537874 1.553669 0.000000 14 C 2.873529 2.485049 1.515563 0.000000 15 C 2.485049 2.873528 2.400958 1.338879 0.000000 16 H 2.194922 3.498857 3.682696 3.340368 2.182846 17 H 1.094162 2.203785 3.288099 3.865264 3.433513 18 H 2.203784 1.094162 2.171564 3.433513 3.865264 19 H 3.498857 2.194922 1.093125 2.182846 3.340368 20 H 3.876790 3.324679 2.281258 1.087475 2.146259 21 H 3.324680 3.876790 3.439087 2.146260 1.087475 22 H 1.094131 2.198628 3.283089 3.282736 2.764883 23 H 2.198627 1.094131 2.172661 2.764879 3.282729 16 17 18 19 20 16 H 0.000000 17 H 2.513099 0.000000 18 H 4.189813 2.353654 0.000000 19 H 4.775071 4.189813 2.513100 0.000000 20 H 4.300108 4.902501 4.244487 2.505981 0.000000 21 H 2.505983 4.244488 4.902501 4.300107 2.557235 22 H 2.500659 1.757851 2.931801 4.174046 4.139149 23 H 4.174042 2.931803 1.757853 2.500660 3.339295 21 22 23 21 H 0.000000 22 H 3.339301 0.000000 23 H 4.139142 2.339095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.286877 -0.000005 0.306169 2 6 0 0.425762 0.776010 -0.827424 3 6 0 0.425759 -0.775985 -0.827450 4 1 0 2.165347 -0.000010 1.400463 5 1 0 0.398234 1.184250 -1.841207 6 1 0 0.398252 -1.184191 -1.841247 7 1 0 3.353712 -0.000010 0.057040 8 8 0 1.683393 -1.146717 -0.257440 9 8 0 1.683413 1.146716 -0.257436 10 6 0 -0.796081 1.294991 -0.027723 11 6 0 -0.695413 0.777373 1.433722 12 6 0 -0.695425 -0.777434 1.433688 13 6 0 -0.796095 -1.294987 -0.027781 14 6 0 -2.020085 -0.669416 -0.666091 15 6 0 -2.020078 0.669463 -0.666061 16 1 0 -0.821452 2.387538 -0.052604 17 1 0 0.215151 1.176780 1.890381 18 1 0 0.215133 -1.176874 1.890332 19 1 0 -0.821481 -2.387533 -0.052709 20 1 0 -2.825741 -1.278581 -1.069130 21 1 0 -2.825727 1.278654 -1.069073 22 1 0 -1.538593 1.169511 2.010262 23 1 0 -1.538613 -1.169584 2.010207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115942 1.1829848 1.0837007 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1175319100 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= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000694 -0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850711 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 -0.000245104 0.000000309 -0.000590640 2 6 -0.000800268 -0.001279343 0.000996438 3 6 -0.000800275 0.001279878 0.000996931 4 1 0.000046304 -0.000000014 0.000847692 5 1 -0.000139555 -0.000278786 -0.000613258 6 1 -0.000139291 0.000278778 -0.000613126 7 1 -0.000855232 0.000000266 0.000019902 8 8 0.000547493 -0.001237069 -0.000676086 9 8 0.000548399 0.001236129 -0.000675485 10 6 0.001100328 0.000592722 -0.000432923 11 6 0.000134962 0.000256883 -0.000114532 12 6 0.000135299 -0.000257123 -0.000114767 13 6 0.001100481 -0.000593217 -0.000432611 14 6 0.000026222 0.001060532 0.000232279 15 6 0.000026055 -0.001060454 0.000232820 16 1 -0.000146555 -0.000595548 0.000173933 17 1 -0.000328620 -0.000111841 0.000197406 18 1 -0.000328658 0.000112132 0.000197459 19 1 -0.000146573 0.000595654 0.000173782 20 1 -0.000181777 -0.000434578 0.000045758 21 1 -0.000181750 0.000434598 0.000045658 22 1 0.000314128 0.000006622 0.000051625 23 1 0.000313986 -0.000006529 0.000051747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279878 RMS 0.000561550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845703 RMS 0.000280176 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= -3.49D-04 DEPred=-3.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5461D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01275 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08451 0.08766 0.08868 0.10193 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20751 0.23680 0.24185 Eigenvalues --- 0.25476 0.25786 0.27271 0.27767 0.27804 Eigenvalues --- 0.30067 0.32583 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35729 0.36089 0.36216 0.36761 Eigenvalues --- 0.38158 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60908279D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03269 -0.03269 Iteration 1 RMS(Cart)= 0.00475183 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 R2 2.07026 0.00083 0.00014 0.00261 0.00275 2.07301 R3 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R4 2.67033 -0.00014 -0.00050 -0.00130 -0.00180 2.66853 R5 2.93285 0.00083 0.00016 0.00308 0.00324 2.93609 R6 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R7 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R8 2.92863 0.00081 -0.00002 0.00291 0.00288 2.93151 R9 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R10 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R11 2.92863 0.00081 -0.00002 0.00291 0.00288 2.93151 R12 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R13 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R14 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R15 2.93816 -0.00005 0.00009 -0.00017 -0.00008 2.93808 R16 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R17 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R18 2.93601 0.00016 0.00015 0.00070 0.00084 2.93685 R19 2.06767 0.00040 -0.00007 0.00098 0.00090 2.06857 R20 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R21 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R22 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R23 2.53011 0.00052 0.00014 0.00124 0.00138 2.53150 R24 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R25 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 A1 1.91081 -0.00014 -0.00099 -0.00274 -0.00373 1.90708 A2 1.92759 0.00015 0.00020 0.00037 0.00057 1.92816 A3 1.92760 0.00015 0.00020 0.00037 0.00057 1.92816 A4 1.90200 0.00032 0.00023 0.00253 0.00276 1.90476 A5 1.90199 0.00033 0.00023 0.00254 0.00276 1.90475 A6 1.89344 -0.00080 0.00016 -0.00299 -0.00283 1.89061 A7 1.95348 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A8 1.83309 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A9 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A10 1.87028 -0.00019 0.00042 -0.00149 -0.00107 1.86921 A11 1.91092 -0.00011 -0.00006 -0.00092 -0.00098 1.90994 A12 1.98338 0.00070 -0.00010 0.00577 0.00566 1.98905 A13 1.95347 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A14 1.83310 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A15 1.91228 -0.00015 0.00004 -0.00051 -0.00046 1.91182 A16 1.87029 -0.00019 0.00042 -0.00149 -0.00107 1.86921 A17 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90995 A18 1.98337 0.00070 -0.00010 0.00577 0.00567 1.98904 A19 1.90103 0.00082 -0.00006 0.00361 0.00355 1.90458 A20 1.90103 0.00082 -0.00006 0.00361 0.00355 1.90458 A21 1.89941 0.00021 -0.00002 0.00134 0.00132 1.90073 A22 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A23 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A24 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A25 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A26 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A27 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A28 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A29 1.90321 -0.00006 0.00015 -0.00102 -0.00086 1.90235 A30 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94467 A31 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93580 A32 1.86562 0.00006 0.00016 0.00101 0.00117 1.86680 A33 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A34 1.94448 -0.00007 -0.00013 0.00033 0.00019 1.94467 A35 1.93736 -0.00005 -0.00006 -0.00149 -0.00155 1.93580 A36 1.90169 0.00003 -0.00015 0.00083 0.00068 1.90237 A37 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90234 A38 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A39 1.89941 0.00021 -0.00002 0.00134 0.00132 1.90073 A40 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A41 1.91905 -0.00010 0.00004 -0.00033 -0.00029 1.91876 A42 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A43 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A44 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A45 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A46 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A47 2.16540 -0.00029 -0.00036 -0.00257 -0.00292 2.16247 A48 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A49 2.12140 0.00024 0.00028 0.00222 0.00250 2.12390 A50 2.16540 -0.00029 -0.00036 -0.00257 -0.00292 2.16247 D1 1.78210 -0.00009 0.00007 0.00102 0.00109 1.78319 D2 -2.40143 0.00003 -0.00088 -0.00053 -0.00142 -2.40285 D3 -0.33280 0.00015 -0.00039 0.00224 0.00184 -0.33096 D4 -1.78208 0.00009 -0.00007 -0.00103 -0.00110 -1.78318 D5 2.40145 -0.00003 0.00088 0.00052 0.00141 2.40286 D6 0.33281 -0.00015 0.00039 -0.00224 -0.00185 0.33096 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.02349 -0.00038 0.00034 -0.00333 -0.00299 2.02050 D9 -2.12317 0.00013 0.00019 0.00227 0.00246 -2.12071 D10 -2.02344 0.00038 -0.00034 0.00331 0.00296 -2.02048 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.13655 0.00051 -0.00015 0.00559 0.00543 2.14199 D13 2.12320 -0.00013 -0.00019 -0.00229 -0.00248 2.12072 D14 -2.13651 -0.00051 0.00015 -0.00561 -0.00546 -2.14197 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -0.19900 0.00000 -0.00020 0.00099 0.00079 -0.19821 D17 -2.27907 0.00010 -0.00011 0.00389 0.00377 -2.27529 D18 1.89081 -0.00006 -0.00027 0.00248 0.00221 1.89303 D19 1.05327 -0.00015 -0.00005 -0.00093 -0.00098 1.05229 D20 -0.97570 0.00001 0.00002 0.00024 0.00026 -0.97545 D21 -3.10779 -0.00013 -0.00003 -0.00206 -0.00209 -3.10988 D22 -3.08137 -0.00011 -0.00033 -0.00329 -0.00363 -3.08499 D23 1.17285 0.00005 -0.00026 -0.00213 -0.00239 1.17046 D24 -0.95924 -0.00010 -0.00031 -0.00443 -0.00474 -0.96398 D25 -0.99098 0.00002 0.00009 -0.00205 -0.00195 -0.99294 D26 -3.01995 0.00018 0.00017 -0.00088 -0.00071 -3.02067 D27 1.13115 0.00004 0.00012 -0.00318 -0.00307 1.12808 D28 0.19895 0.00000 0.00020 -0.00097 -0.00077 0.19819 D29 2.27903 -0.00010 0.00011 -0.00386 -0.00375 2.27528 D30 -1.89085 0.00006 0.00027 -0.00246 -0.00219 -1.89304 D31 -1.05329 0.00015 0.00005 0.00094 0.00099 -1.05229 D32 0.97568 -0.00001 -0.00002 -0.00023 -0.00025 0.97544 D33 3.10777 0.00013 0.00003 0.00207 0.00211 3.10988 D34 3.08135 0.00011 0.00033 0.00331 0.00364 3.08499 D35 -1.17287 -0.00005 0.00026 0.00214 0.00240 -1.17047 D36 0.95922 0.00010 0.00031 0.00444 0.00475 0.96397 D37 0.99096 -0.00002 -0.00009 0.00206 0.00197 0.99293 D38 3.01993 -0.00018 -0.00016 0.00089 0.00073 3.02066 D39 -1.13117 -0.00004 -0.00011 0.00320 0.00308 -1.12809 D40 -1.05212 0.00000 0.00006 0.00040 0.00046 -1.05166 D41 1.07816 -0.00001 -0.00018 0.00155 0.00137 1.07952 D42 3.10860 0.00005 0.00002 0.00265 0.00267 3.11127 D43 0.95670 0.00004 -0.00013 0.00041 0.00028 0.95698 D44 3.08698 0.00003 -0.00037 0.00155 0.00119 3.08817 D45 -1.16576 0.00009 -0.00017 0.00266 0.00249 -1.16327 D46 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D47 -1.03442 0.00001 -0.00022 0.00199 0.00177 -1.03265 D48 0.99602 0.00006 -0.00003 0.00310 0.00307 0.99909 D49 1.02875 0.00011 0.00001 0.00031 0.00032 1.02906 D50 -2.12923 0.00008 -0.00018 0.00150 0.00133 -2.12791 D51 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00892 D52 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D53 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D54 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10442 0.00005 -0.00025 0.00148 0.00123 2.10565 D57 -2.10176 0.00005 -0.00017 0.00198 0.00180 -2.09995 D58 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10565 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.07701 0.00000 0.00007 0.00050 0.00057 2.07758 D61 2.10177 -0.00005 0.00017 -0.00199 -0.00181 2.09995 D62 -2.07700 0.00000 -0.00008 -0.00051 -0.00058 -2.07758 D63 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.05212 0.00000 -0.00006 -0.00040 -0.00046 1.05167 D65 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D66 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D67 -1.07815 0.00001 0.00018 -0.00154 -0.00137 -1.07952 D68 -3.08698 -0.00003 0.00037 -0.00155 -0.00118 -3.08817 D69 1.03442 -0.00001 0.00022 -0.00199 -0.00177 1.03266 D70 -3.10860 -0.00005 -0.00002 -0.00265 -0.00267 -3.11127 D71 1.16576 -0.00009 0.00017 -0.00266 -0.00248 1.16327 D72 -0.99602 -0.00006 0.00003 -0.00309 -0.00307 -0.99909 D73 -1.02874 -0.00011 -0.00001 -0.00031 -0.00032 -1.02906 D74 2.12924 -0.00008 0.00018 -0.00150 -0.00133 2.12791 D75 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00892 D76 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D77 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D78 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12583 D81 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12582 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027301 0.001800 NO RMS Displacement 0.004749 0.001200 NO Predicted change in Energy=-3.083422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271870 0.000199 0.359651 2 6 0 -0.422544 -0.776973 -0.794552 3 6 0 -0.422452 0.776739 -0.794831 4 1 0 -2.139611 0.000383 1.454342 5 1 0 -0.409886 -1.184356 -1.810020 6 1 0 -0.409754 1.183754 -1.810446 7 1 0 -3.343359 0.000223 0.124490 8 8 0 -1.672824 1.144839 -0.210478 9 8 0 -1.672967 -1.144712 -0.210082 10 6 0 0.814205 -1.295732 -0.014914 11 6 0 0.740881 -0.777162 1.448295 12 6 0 0.740975 0.777602 1.448013 13 6 0 0.814363 1.295631 -0.015386 14 6 0 2.026396 0.669561 -0.674102 15 6 0 2.026314 -0.670049 -0.673858 16 1 0 0.838100 -2.389165 -0.038156 17 1 0 -0.160755 -1.176815 1.923235 18 1 0 -0.160612 1.177536 1.922806 19 1 0 0.838392 2.389053 -0.039024 20 1 0 2.825818 1.275719 -1.092532 21 1 0 2.825663 -1.276456 -1.092068 22 1 0 1.596424 -1.167779 2.007985 23 1 0 1.596567 1.168318 2.007560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314344 0.000000 3 C 2.314345 1.553712 0.000000 4 H 1.102652 2.934302 2.934305 0.000000 5 H 3.094774 1.094210 2.208316 3.879641 0.000000 6 H 3.094770 2.208315 1.094211 3.879641 2.368110 7 H 1.096990 3.159087 3.159086 1.793744 3.708210 8 O 1.412127 2.365946 1.428425 2.073475 3.094947 9 O 1.412127 1.428424 2.365945 2.073477 2.038811 10 C 3.368026 1.551288 2.536282 3.544525 2.175594 11 C 3.296378 2.526642 2.966407 2.983596 3.479467 12 C 3.296381 2.966408 2.526640 2.983603 3.973479 13 C 3.368031 2.536282 1.551288 3.544535 3.296943 14 C 4.471217 2.846801 2.454163 4.725853 3.265392 15 C 4.471215 2.454161 2.846803 4.725849 2.736868 16 H 3.941983 2.181862 3.490630 4.099299 2.479625 17 H 2.878709 2.759488 3.357490 2.349792 3.741566 18 H 2.878713 3.357492 2.759484 2.349805 4.424326 19 H 3.941991 3.490630 2.181863 4.099316 4.178980 20 H 5.451808 3.854114 3.299828 5.724381 4.127534 21 H 5.451805 3.299826 3.854116 5.724375 3.315526 22 H 4.364044 3.476087 3.963936 3.953363 4.313087 23 H 4.364048 3.963937 3.476085 3.953372 4.912722 6 7 8 9 10 6 H 0.000000 7 H 3.708201 0.000000 8 O 2.038813 2.052568 0.000000 9 O 3.094936 2.052565 2.289551 0.000000 10 C 3.296948 4.357094 3.489978 2.499385 0.000000 11 C 3.973481 4.363233 3.503083 2.951605 1.554115 12 C 3.479467 4.363234 2.951590 3.503097 2.538549 13 C 2.175597 4.357097 2.499380 3.489985 2.591363 14 C 2.736878 5.469920 3.758333 4.146346 2.401314 15 C 3.265402 5.469919 4.146344 3.758334 1.514891 16 H 4.178984 4.818737 4.338620 2.807789 1.093941 17 H 4.424326 3.840556 3.497022 2.615121 2.172812 18 H 3.741562 3.840557 2.615102 3.497037 3.289694 19 H 2.479627 4.818742 2.807787 4.338626 3.684943 20 H 3.315537 6.416134 4.586167 5.184233 3.438053 21 H 4.127545 6.416132 5.184232 4.586167 2.281796 22 H 4.912727 5.414170 4.577965 3.950857 2.172639 23 H 4.313089 5.414172 3.950843 4.577979 3.282382 11 12 13 14 15 11 C 0.000000 12 C 1.554765 0.000000 13 C 2.538550 1.554115 0.000000 14 C 2.872303 2.483415 1.514891 0.000000 15 C 2.483414 2.872303 2.401314 1.339610 0.000000 16 H 2.194890 3.499507 3.684943 3.342496 2.184338 17 H 1.094640 2.204246 3.289695 3.865086 3.432925 18 H 2.204245 1.094640 2.172812 3.432925 3.865085 19 H 3.499507 2.194890 1.093941 2.184337 3.342496 20 H 3.875189 3.324012 2.281796 1.087009 2.144879 21 H 3.324012 3.875189 3.438053 2.144879 1.087009 22 H 1.094435 2.197697 3.282383 3.279373 2.761309 23 H 2.197696 1.094435 2.172639 2.761308 3.279371 16 17 18 19 20 16 H 0.000000 17 H 2.512879 0.000000 18 H 4.190962 2.354351 0.000000 19 H 4.778218 4.190963 2.512879 0.000000 20 H 4.300478 4.901979 4.245077 2.509832 0.000000 21 H 2.509832 4.245077 4.901978 4.300478 2.552176 22 H 2.500707 1.759245 2.931712 4.173238 4.134647 23 H 4.173237 2.931713 1.759246 2.500706 3.336640 21 22 23 21 H 0.000000 22 H 3.336641 0.000000 23 H 4.134646 2.336097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.293071 -0.000002 0.307528 2 6 0 0.429402 0.776861 -0.823581 3 6 0 0.429401 -0.776851 -0.823592 4 1 0 2.174518 -0.000004 1.403788 5 1 0 0.404015 1.184068 -1.838882 6 1 0 0.404023 -1.184042 -1.838899 7 1 0 3.361534 -0.000004 0.058980 8 8 0 1.687009 -1.144776 -0.254865 9 8 0 1.687017 1.144775 -0.254864 10 6 0 -0.797528 1.295682 -0.028621 11 6 0 -0.705872 0.777370 1.433646 12 6 0 -0.705875 -0.777395 1.433632 13 6 0 -0.797533 -1.295681 -0.028645 14 6 0 -2.017751 -0.669796 -0.672253 15 6 0 -2.017748 0.669814 -0.672241 16 1 0 -0.821779 2.389110 -0.051750 17 1 0 0.201612 1.177157 1.897200 18 1 0 0.201607 -1.177194 1.897177 19 1 0 -0.821789 -2.389108 -0.051793 20 1 0 -2.822309 -1.276073 -1.080545 21 1 0 -2.822304 1.276102 -1.080522 22 1 0 -1.554369 1.168033 2.003929 23 1 0 -1.554375 -1.168064 2.003907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116449 1.1797025 1.0812101 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7337406484 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= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000005 0.001493 -0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876173 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 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 -0.000040611 0.000000335 0.000591792 2 6 -0.000171851 -0.000355226 0.000059717 3 6 -0.000171885 0.000355424 0.000059943 4 1 0.000146975 -0.000000168 0.000008282 5 1 -0.000001886 -0.000108118 -0.000044070 6 1 -0.000001767 0.000108285 -0.000043993 7 1 0.000111698 0.000000050 -0.000264012 8 8 0.000256244 0.000255509 -0.000154283 9 8 0.000256479 -0.000256037 -0.000153566 10 6 0.000160380 0.000128401 -0.000057348 11 6 -0.000080247 0.000173462 -0.000137493 12 6 -0.000080069 -0.000173556 -0.000137689 13 6 0.000160518 -0.000128584 -0.000057137 14 6 -0.000081412 -0.000003286 0.000007758 15 6 -0.000081406 0.000003282 0.000007831 16 1 -0.000026633 -0.000068826 0.000038510 17 1 -0.000132078 -0.000008887 0.000079461 18 1 -0.000132084 0.000009036 0.000079547 19 1 -0.000026672 0.000068854 0.000038445 20 1 -0.000059797 -0.000053613 0.000022773 21 1 -0.000059788 0.000053612 0.000022785 22 1 0.000027973 -0.000070919 0.000016338 23 1 0.000027920 0.000070969 0.000016408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591792 RMS 0.000143177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328072 RMS 0.000089078 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= -2.55D-05 DEPred=-3.08D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5960D-02 Trust test= 8.26D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01277 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04520 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05724 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08120 Eigenvalues --- 0.08173 0.08872 0.09503 0.10262 0.10296 Eigenvalues --- 0.11817 0.11997 0.12222 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21020 0.23982 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27807 0.28313 Eigenvalues --- 0.30263 0.32511 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33826 0.35225 0.36081 0.36216 0.36236 Eigenvalues --- 0.38257 0.39303 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81144510D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84497 0.16886 -0.01384 Iteration 1 RMS(Cart)= 0.00207341 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08390 R2 2.07301 -0.00005 -0.00037 0.00036 -0.00001 2.07301 R3 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R4 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R5 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R6 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R7 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R10 2.69933 -0.00031 0.00016 -0.00079 -0.00062 2.69871 R11 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R12 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R13 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R14 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R15 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R16 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R19 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.86273 -0.00010 0.00011 -0.00053 -0.00042 2.86231 R22 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R23 2.53150 0.00002 -0.00015 -0.00001 -0.00017 2.53133 R24 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R25 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 A1 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 A2 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A3 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A4 1.90476 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A5 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A6 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89055 A7 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A8 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83115 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86921 0.00004 0.00034 -0.00003 0.00032 1.86953 A11 1.90994 0.00006 0.00013 0.00026 0.00038 1.91033 A12 1.98905 -0.00018 -0.00092 -0.00030 -0.00122 1.98783 A13 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A14 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83115 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86953 A17 1.90995 0.00006 0.00013 0.00025 0.00038 1.91033 A18 1.98904 -0.00018 -0.00092 -0.00029 -0.00122 1.98782 A19 1.90458 -0.00019 -0.00058 0.00031 -0.00027 1.90431 A20 1.90458 -0.00019 -0.00058 0.00031 -0.00027 1.90431 A21 1.90073 -0.00011 -0.00021 -0.00087 -0.00109 1.89964 A22 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85622 A23 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A24 1.88543 0.00005 0.00026 0.00041 0.00066 1.88610 A25 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A26 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A27 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A28 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A29 1.90235 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A30 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A31 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A32 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.94467 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A35 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A36 1.90237 0.00002 -0.00017 0.00037 0.00020 1.90258 A37 1.90234 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A38 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86677 A39 1.90073 -0.00011 -0.00021 -0.00087 -0.00109 1.89964 A40 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85622 A41 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A42 1.88543 0.00005 0.00026 0.00041 0.00067 1.88610 A43 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A44 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A45 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A46 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A47 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 A48 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A49 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A50 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16222 D1 1.78319 -0.00003 -0.00014 -0.00162 -0.00176 1.78143 D2 -2.40285 0.00011 -0.00015 -0.00011 -0.00026 -2.40311 D3 -0.33096 -0.00008 -0.00045 -0.00192 -0.00237 -0.33333 D4 -1.78318 0.00003 0.00014 0.00161 0.00175 -1.78142 D5 2.40286 -0.00011 0.00016 0.00010 0.00026 2.40312 D6 0.33096 0.00008 0.00045 0.00192 0.00237 0.33333 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D8 2.02050 0.00011 0.00061 0.00014 0.00075 2.02125 D9 -2.12071 -0.00007 -0.00030 -0.00064 -0.00094 -2.12165 D10 -2.02048 -0.00011 -0.00060 -0.00015 -0.00075 -2.02124 D11 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D12 2.14199 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D13 2.12072 0.00007 0.00030 0.00063 0.00094 2.12166 D14 -2.14197 0.00017 0.00091 0.00077 0.00168 -2.14029 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19821 -0.00003 -0.00021 -0.00117 -0.00138 -0.19959 D17 -2.27529 -0.00010 -0.00063 -0.00192 -0.00255 -2.27784 D18 1.89303 -0.00010 -0.00046 -0.00203 -0.00249 1.89054 D19 1.05229 0.00005 0.00013 0.00058 0.00071 1.05299 D20 -0.97545 0.00003 -0.00003 0.00029 0.00025 -0.97519 D21 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D22 -3.08499 0.00008 0.00042 0.00155 0.00197 -3.08302 D23 1.17046 0.00006 0.00026 0.00126 0.00152 1.17198 D24 -0.96398 0.00000 0.00060 0.00015 0.00076 -0.96322 D25 -0.99294 0.00006 0.00034 0.00150 0.00184 -0.99109 D26 -3.02067 0.00004 0.00018 0.00121 0.00139 -3.01928 D27 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12871 D28 0.19819 0.00003 0.00021 0.00118 0.00139 0.19958 D29 2.27528 0.00010 0.00063 0.00193 0.00256 2.27783 D30 -1.89304 0.00010 0.00045 0.00204 0.00250 -1.89055 D31 -1.05229 -0.00005 -0.00013 -0.00057 -0.00070 -1.05300 D32 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D33 3.10988 0.00003 -0.00031 0.00083 0.00051 3.11039 D34 3.08499 -0.00008 -0.00042 -0.00155 -0.00197 3.08301 D35 -1.17047 -0.00006 -0.00026 -0.00126 -0.00152 -1.17199 D36 0.96397 0.00000 -0.00060 -0.00015 -0.00075 0.96322 D37 0.99293 -0.00006 -0.00034 -0.00150 -0.00184 0.99109 D38 3.02066 -0.00004 -0.00018 -0.00120 -0.00139 3.01927 D39 -1.12809 0.00001 -0.00053 -0.00010 -0.00062 -1.12871 D40 -1.05166 -0.00008 -0.00005 -0.00087 -0.00092 -1.05259 D41 1.07952 -0.00005 -0.00029 -0.00087 -0.00116 1.07837 D42 3.11127 -0.00006 -0.00041 -0.00085 -0.00125 3.11001 D43 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D44 3.08817 -0.00005 -0.00034 -0.00054 -0.00088 3.08729 D45 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D46 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D47 -1.03265 0.00002 -0.00037 0.00027 -0.00010 -1.03275 D48 0.99909 0.00001 -0.00049 0.00029 -0.00019 0.99889 D49 1.02906 0.00000 -0.00004 0.00001 -0.00004 1.02903 D50 -2.12791 -0.00003 -0.00028 0.00051 0.00023 -2.12768 D51 -1.00892 0.00009 0.00011 0.00058 0.00069 -1.00824 D52 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D53 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D54 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10565 0.00004 -0.00030 0.00039 0.00009 2.10575 D57 -2.09995 0.00003 -0.00035 0.00043 0.00008 -2.09987 D58 -2.10565 -0.00004 0.00030 -0.00039 -0.00009 -2.10574 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D61 2.09995 -0.00003 0.00035 -0.00044 -0.00008 2.09987 D62 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.05167 0.00008 0.00005 0.00087 0.00092 1.05259 D65 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D66 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D67 -1.07952 0.00005 0.00029 0.00087 0.00116 -1.07837 D68 -3.08817 0.00005 0.00034 0.00054 0.00088 -3.08729 D69 1.03266 -0.00002 0.00037 -0.00027 0.00009 1.03275 D70 -3.11127 0.00006 0.00041 0.00085 0.00125 -3.11001 D71 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D72 -0.99909 -0.00001 0.00049 -0.00029 0.00019 -0.99890 D73 -1.02906 0.00000 0.00004 -0.00001 0.00004 -1.02903 D74 2.12791 0.00003 0.00028 -0.00051 -0.00023 2.12768 D75 1.00892 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D76 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D77 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D78 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D81 3.12582 -0.00003 -0.00025 0.00053 0.00028 3.12611 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012808 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.861828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268448 0.000200 0.362489 2 6 0 -0.422189 -0.777433 -0.795698 3 6 0 -0.422096 0.777198 -0.795978 4 1 0 -2.132833 0.000386 1.456869 5 1 0 -0.410197 -1.185843 -1.810933 6 1 0 -0.410061 1.185240 -1.811360 7 1 0 -3.340265 0.000224 0.128845 8 8 0 -1.671414 1.144998 -0.209987 9 8 0 -1.671555 -1.144872 -0.209584 10 6 0 0.814341 -1.295764 -0.015705 11 6 0 0.738505 -0.777086 1.447284 12 6 0 0.738599 0.777524 1.447001 13 6 0 0.814498 1.295663 -0.016176 14 6 0 2.026752 0.669517 -0.673902 15 6 0 2.026671 -0.670005 -0.673658 16 1 0 0.838113 -2.389342 -0.038405 17 1 0 -0.164212 -1.176476 1.920917 18 1 0 -0.164069 1.177196 1.920490 19 1 0 0.838402 2.389229 -0.039272 20 1 0 2.826393 1.275380 -1.092012 21 1 0 2.826238 -1.276116 -1.091548 22 1 0 1.593074 -1.168126 2.008337 23 1 0 1.593217 1.168665 2.007912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314040 0.000000 3 C 2.314041 1.554631 0.000000 4 H 1.102750 2.933490 2.933492 0.000000 5 H 3.095733 1.094369 2.209933 3.879838 0.000000 6 H 3.095730 2.209933 1.094369 3.879838 2.371083 7 H 1.096988 3.158274 3.158274 1.794865 3.708745 8 O 1.412353 2.366297 1.428096 2.073995 3.096210 9 O 1.412353 1.428095 2.366296 2.073996 2.038878 10 C 3.365433 1.551149 2.536686 3.540383 2.175872 11 C 3.289790 2.525506 2.965639 2.974750 3.478875 12 C 3.289792 2.965641 2.525504 2.974755 3.973497 13 C 3.365436 2.536686 1.551149 3.540390 3.298318 14 C 4.468874 2.847071 2.454253 4.721236 3.267097 15 C 4.468873 2.454252 2.847072 4.721234 2.738213 16 H 3.939714 2.181767 3.491278 4.095506 2.479626 17 H 2.870727 2.757859 3.356317 2.340046 3.739960 18 H 2.870731 3.356319 2.757857 2.340056 4.423579 19 H 3.939720 3.491278 2.181767 4.095516 4.180780 20 H 5.449684 3.854235 3.299773 5.719819 4.129162 21 H 5.449682 3.299772 3.854237 5.719815 3.316652 22 H 4.357195 3.475132 3.963506 3.943593 4.312799 23 H 4.357198 3.963507 3.475131 3.943599 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708740 0.000000 8 O 2.038879 2.051921 0.000000 9 O 3.096204 2.051919 2.289871 0.000000 10 C 3.298321 4.354449 3.489132 2.498006 0.000000 11 C 3.973498 4.356473 3.499809 2.947688 1.554064 12 C 3.478876 4.356474 2.947680 3.499818 2.538459 13 C 2.175873 4.354451 2.498003 3.489137 2.591427 14 C 2.738219 5.467836 3.757357 4.145489 2.401145 15 C 3.267104 5.467835 4.145487 3.757358 1.514669 16 H 4.180783 4.816310 4.338056 2.806499 1.094072 17 H 4.423578 3.831900 3.493087 2.610003 2.173085 18 H 3.739957 3.831903 2.609992 3.493098 3.289630 19 H 2.479626 4.816313 2.806499 4.338060 3.685147 20 H 3.316658 6.414373 4.585328 5.183419 3.437670 21 H 4.129170 6.414372 5.183418 4.585328 2.281569 22 H 4.913347 5.406974 4.574756 3.946836 2.172433 23 H 4.312800 5.406976 3.946828 4.574765 3.282542 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 C 2.538459 1.554064 0.000000 14 C 2.872572 2.483794 1.514669 0.000000 15 C 2.483794 2.872571 2.401145 1.339522 0.000000 16 H 2.194667 3.499340 3.685147 3.342655 2.184568 17 H 1.094869 2.204037 3.289631 3.865372 3.433410 18 H 2.204037 1.094869 2.173085 3.433409 3.865371 19 H 3.499340 2.194667 1.094072 2.184568 3.342655 20 H 3.875553 3.324655 2.281569 1.086881 2.144551 21 H 3.324655 3.875553 3.437670 2.144551 1.086881 22 H 1.094524 2.197904 3.282543 3.280155 2.762106 23 H 2.197904 1.094524 2.172433 2.762106 3.280153 16 17 18 19 20 16 H 0.000000 17 H 2.512895 0.000000 18 H 4.190684 2.353672 0.000000 19 H 4.778572 4.190684 2.512894 0.000000 20 H 4.300411 4.902352 4.245900 2.510184 0.000000 21 H 2.510184 4.245900 4.902351 4.300411 2.551497 22 H 2.500098 1.759479 2.931860 4.173369 4.135694 23 H 4.173369 2.931861 1.759479 2.500097 3.337910 21 22 23 21 H 0.000000 22 H 3.337910 0.000000 23 H 4.135692 2.336791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.290322 -0.000001 0.307715 2 6 0 0.428299 0.777319 -0.825170 3 6 0 0.428299 -0.777312 -0.825176 4 1 0 2.169735 -0.000003 1.403852 5 1 0 0.402355 1.185549 -1.840216 6 1 0 0.402359 -1.185534 -1.840226 7 1 0 3.358833 -0.000002 0.059388 8 8 0 1.685561 -1.144935 -0.256316 9 8 0 1.685566 1.144935 -0.256315 10 6 0 -0.797445 1.295714 -0.028376 11 6 0 -0.701512 0.777297 1.433526 12 6 0 -0.701515 -0.777313 1.433517 13 6 0 -0.797448 -1.295713 -0.028391 14 6 0 -2.018651 -0.669755 -0.669532 15 6 0 -2.018650 0.669767 -0.669524 16 1 0 -0.821593 2.389286 -0.050939 17 1 0 0.207593 1.176825 1.894660 18 1 0 0.207589 -1.176848 1.894646 19 1 0 -0.821600 -2.389285 -0.050965 20 1 0 -2.823915 -1.275739 -1.076526 21 1 0 -2.823912 1.275758 -1.076512 22 1 0 -1.548328 1.168386 2.006182 23 1 0 -1.548332 -1.168405 2.006169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115162 1.1809903 1.0821733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656540896 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= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000583 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879971 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 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 -0.000227545 0.000000226 0.000213821 2 6 -0.000050426 -0.000087023 -0.000018557 3 6 -0.000050492 0.000087104 -0.000018442 4 1 0.000058399 -0.000000100 -0.000118146 5 1 -0.000019319 0.000013697 0.000027742 6 1 -0.000019254 -0.000013597 0.000027797 7 1 0.000094869 0.000000042 -0.000027139 8 8 0.000068526 0.000088435 -0.000086585 9 8 0.000068678 -0.000088744 -0.000086263 10 6 0.000070237 0.000032955 -0.000027507 11 6 0.000003649 0.000059548 0.000021827 12 6 0.000003697 -0.000059542 0.000021686 13 6 0.000070300 -0.000033048 -0.000027356 14 6 -0.000068104 0.000046039 0.000039189 15 6 -0.000068116 -0.000046041 0.000039228 16 1 0.000000001 0.000012983 0.000003790 17 1 0.000043281 -0.000008969 -0.000010479 18 1 0.000043271 0.000008989 -0.000010423 19 1 -0.000000020 -0.000012975 0.000003758 20 1 -0.000000880 0.000009030 -0.000004501 21 1 -0.000000876 -0.000009037 -0.000004491 22 1 -0.000009931 -0.000010679 0.000020509 23 1 -0.000009947 0.000010706 0.000020541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227545 RMS 0.000058038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110852 RMS 0.000024812 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= -3.80D-06 DEPred=-3.86D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2940D-02 Trust test= 9.83D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01250 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05032 Eigenvalues --- 0.05185 0.05195 0.05828 0.06550 0.06909 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08875 0.09290 0.10261 0.10340 Eigenvalues --- 0.11813 0.11994 0.12222 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20635 0.23370 0.24195 Eigenvalues --- 0.25468 0.25787 0.27739 0.27807 0.28778 Eigenvalues --- 0.29795 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33150 0.33159 0.33287 0.33348 0.33782 Eigenvalues --- 0.34666 0.35329 0.36077 0.36216 0.36714 Eigenvalues --- 0.37070 0.39300 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01760058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01369 -0.01351 -0.00832 0.00814 Iteration 1 RMS(Cart)= 0.00022152 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08390 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R2 2.07301 -0.00009 -0.00003 -0.00023 -0.00026 2.07275 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R5 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R6 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R7 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R14 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R15 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R19 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R22 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R23 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R24 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R25 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 A1 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A2 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A3 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A4 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A5 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A6 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A7 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A8 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A11 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A12 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A13 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A14 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A16 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A18 1.98782 0.00001 0.00001 0.00011 0.00012 1.98795 A19 1.90431 -0.00002 0.00001 -0.00014 -0.00012 1.90419 A20 1.90431 -0.00002 0.00001 -0.00014 -0.00012 1.90419 A21 1.89964 0.00004 -0.00001 0.00025 0.00025 1.89989 A22 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A23 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A24 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A25 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A26 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A28 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A29 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A30 1.94434 0.00002 0.00003 0.00010 0.00013 1.94446 A31 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A32 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.94434 0.00002 0.00003 0.00010 0.00013 1.94446 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A37 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A38 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A39 1.89964 0.00004 -0.00001 0.00026 0.00025 1.89989 A40 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A41 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A42 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A43 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A44 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A45 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A46 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A47 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 A48 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A49 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A50 2.16222 0.00000 0.00008 -0.00004 0.00005 2.16227 D1 1.78143 -0.00004 -0.00004 -0.00086 -0.00090 1.78053 D2 -2.40311 0.00002 0.00022 -0.00043 -0.00022 -2.40333 D3 -0.33333 0.00000 0.00007 -0.00053 -0.00047 -0.33380 D4 -1.78142 0.00004 0.00004 0.00086 0.00090 -1.78052 D5 2.40312 -0.00002 -0.00022 0.00043 0.00021 2.40333 D6 0.33333 0.00000 -0.00007 0.00053 0.00047 0.33380 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02125 -0.00001 -0.00008 -0.00011 -0.00019 2.02106 D9 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D10 -2.02124 0.00001 0.00008 0.00010 0.00018 -2.02106 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14030 0.00001 0.00002 0.00009 0.00011 2.14041 D13 2.12166 0.00000 0.00006 0.00001 0.00007 2.12172 D14 -2.14029 -0.00001 -0.00002 -0.00010 -0.00011 -2.14040 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19959 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D17 -2.27784 0.00000 -0.00001 -0.00021 -0.00022 -2.27806 D18 1.89054 -0.00001 0.00003 -0.00035 -0.00032 1.89022 D19 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D20 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D21 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D22 -3.08302 -0.00001 0.00011 -0.00017 -0.00006 -3.08308 D23 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D24 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96327 D25 -0.99109 -0.00002 0.00000 -0.00012 -0.00012 -0.99121 D26 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D27 1.12871 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D28 0.19958 0.00000 -0.00003 0.00031 0.00028 0.19986 D29 2.27783 0.00000 0.00001 0.00022 0.00022 2.27805 D30 -1.89055 0.00001 -0.00003 0.00036 0.00032 -1.89022 D31 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D32 0.97519 0.00000 0.00000 0.00012 0.00012 0.97530 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D34 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D35 -1.17199 0.00001 -0.00009 0.00020 0.00011 -1.17187 D36 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96326 D37 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D38 3.01927 0.00002 0.00002 0.00015 0.00017 3.01944 D39 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D40 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D41 1.07837 0.00001 0.00003 0.00008 0.00011 1.07848 D42 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D43 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D44 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D45 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D47 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D48 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D49 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D50 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D51 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D52 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D53 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D54 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D57 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D58 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D61 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D62 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 1.05259 0.00001 0.00003 -0.00003 0.00000 1.05259 D65 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D66 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D67 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07847 D68 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D69 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D70 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D71 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D72 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D73 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D74 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D75 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D76 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D77 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D78 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D81 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.379030D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1028 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,10) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5541 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5147 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5546 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0949 -DE/DX = 0.0 ! ! R17 R(11,22) 1.0945 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5541 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(12,23) 1.0945 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5147 -DE/DX = -0.0001 ! ! R22 R(13,19) 1.0941 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3395 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0869 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0869 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3615 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.4957 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4958 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.067 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.067 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3206 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9023 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.917 -DE/DX = 0.0 ! ! A9 A(3,2,10) 109.5241 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1159 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.4538 -DE/DX = 0.0 ! ! A12 A(9,2,10) 113.8941 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9022 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.917 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.5241 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.116 -DE/DX = 0.0 ! ! A17 A(6,3,13) 109.4539 -DE/DX = 0.0 ! ! A18 A(8,3,13) 113.8939 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1091 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1091 -DE/DX = 0.0 ! ! A21 A(2,10,11) 108.8415 -DE/DX = 0.0 ! ! A22 A(2,10,15) 106.3537 -DE/DX = 0.0 ! ! A23 A(2,10,16) 109.9315 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.0654 -DE/DX = 0.0 ! ! A25 A(11,10,16) 110.7443 -DE/DX = 0.0 ! ! A26 A(15,10,16) 112.7395 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.4864 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.0096 -DE/DX = 0.0 ! ! A29 A(10,11,22) 108.9788 -DE/DX = 0.0 ! ! A30 A(12,11,17) 111.4022 -DE/DX = 0.0 ! ! A31 A(12,11,22) 110.9354 -DE/DX = 0.0 ! ! A32 A(17,11,22) 106.9578 -DE/DX = 0.0 ! ! A33 A(11,12,13) 109.4864 -DE/DX = 0.0 ! ! A34 A(11,12,18) 111.4022 -DE/DX = 0.0 ! ! A35 A(11,12,23) 110.9354 -DE/DX = 0.0 ! ! A36 A(13,12,18) 109.0096 -DE/DX = 0.0 ! ! A37 A(13,12,23) 108.9788 -DE/DX = 0.0 ! ! A38 A(18,12,23) 106.9578 -DE/DX = 0.0 ! ! A39 A(3,13,12) 108.8414 -DE/DX = 0.0 ! ! A40 A(3,13,14) 106.3538 -DE/DX = 0.0 ! ! A41 A(3,13,19) 109.9316 -DE/DX = 0.0 ! ! A42 A(12,13,14) 108.0654 -DE/DX = 0.0 ! ! A43 A(12,13,19) 110.7443 -DE/DX = 0.0 ! ! A44 A(14,13,19) 112.7395 -DE/DX = 0.0 ! ! A45 A(13,14,15) 114.4098 -DE/DX = 0.0 ! ! A46 A(13,14,20) 121.6978 -DE/DX = 0.0 ! ! A47 A(15,14,20) 123.8863 -DE/DX = 0.0 ! ! A48 A(10,15,14) 114.4098 -DE/DX = 0.0 ! ! A49 A(10,15,21) 121.6978 -DE/DX = 0.0 ! ! A50 A(14,15,21) 123.8863 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0684 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.6882 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.0983 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.068 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6885 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.0986 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.809 -DE/DX = 0.0 ! ! D9 D(5,2,3,13) -121.5614 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8083 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,13) 122.63 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) 121.5619 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -122.6294 -DE/DX = 0.0 ! ! D15 D(10,2,3,13) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4355 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5108 -DE/DX = 0.0 ! ! D18 D(10,2,9,1) 108.3198 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) 60.332 -DE/DX = 0.0 ! ! D20 D(3,2,10,15) -55.8744 -DE/DX = 0.0 ! ! D21 D(3,2,10,16) -178.2125 -DE/DX = 0.0 ! ! D22 D(5,2,10,11) -176.644 -DE/DX = 0.0 ! ! D23 D(5,2,10,15) 67.1496 -DE/DX = 0.0 ! ! D24 D(5,2,10,16) -55.1885 -DE/DX = 0.0 ! ! D25 D(9,2,10,11) -56.7854 -DE/DX = 0.0 ! ! D26 D(9,2,10,15) -172.9918 -DE/DX = 0.0 ! ! D27 D(9,2,10,16) 64.6701 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4349 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5102 -DE/DX = 0.0 ! ! D30 D(13,3,8,1) -108.3204 -DE/DX = 0.0 ! ! D31 D(2,3,13,12) -60.3323 -DE/DX = 0.0 ! ! D32 D(2,3,13,14) 55.8742 -DE/DX = 0.0 ! ! D33 D(2,3,13,19) 178.2123 -DE/DX = 0.0 ! ! D34 D(6,3,13,12) 176.6437 -DE/DX = 0.0 ! ! D35 D(6,3,13,14) -67.1499 -DE/DX = 0.0 ! ! D36 D(6,3,13,19) 55.1883 -DE/DX = 0.0 ! ! D37 D(8,3,13,12) 56.7851 -DE/DX = 0.0 ! ! D38 D(8,3,13,14) 172.9915 -DE/DX = 0.0 ! ! D39 D(8,3,13,19) -64.6703 -DE/DX = 0.0 ! ! D40 D(2,10,11,12) -60.3087 -DE/DX = 0.0 ! ! D41 D(2,10,11,17) 61.7859 -DE/DX = 0.0 ! ! D42 D(2,10,11,22) 178.1906 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 54.7938 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 176.8885 -DE/DX = 0.0 ! ! D45 D(15,10,11,22) -66.7069 -DE/DX = 0.0 ! ! D46 D(16,10,11,12) 178.7331 -DE/DX = 0.0 ! ! D47 D(16,10,11,17) -59.1722 -DE/DX = 0.0 ! ! D48 D(16,10,11,22) 57.2324 -DE/DX = 0.0 ! ! D49 D(2,10,15,14) 58.9589 -DE/DX = 0.0 ! ! D50 D(2,10,15,21) -121.9068 -DE/DX = 0.0 ! ! D51 D(11,10,15,14) -57.7678 -DE/DX = 0.0 ! ! D52 D(11,10,15,21) 121.3665 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) 179.5028 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) -1.363 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) 120.6503 -DE/DX = 0.0 ! ! D57 D(10,11,12,23) -120.3138 -DE/DX = 0.0 ! ! D58 D(17,11,12,13) -120.6503 -DE/DX = 0.0 ! ! D59 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D60 D(17,11,12,23) 119.0359 -DE/DX = 0.0 ! ! D61 D(22,11,12,13) 120.3138 -DE/DX = 0.0 ! ! D62 D(22,11,12,18) -119.0359 -DE/DX = 0.0 ! ! D63 D(22,11,12,23) 0.0 -DE/DX = 0.0 ! ! D64 D(11,12,13,3) 60.3087 -DE/DX = 0.0 ! ! D65 D(11,12,13,14) -54.7939 -DE/DX = 0.0 ! ! D66 D(11,12,13,19) -178.7331 -DE/DX = 0.0 ! ! D67 D(18,12,13,3) -61.7859 -DE/DX = 0.0 ! ! D68 D(18,12,13,14) -176.8885 -DE/DX = 0.0 ! ! D69 D(18,12,13,19) 59.1723 -DE/DX = 0.0 ! ! D70 D(23,12,13,3) -178.1906 -DE/DX = 0.0 ! ! D71 D(23,12,13,14) 66.7068 -DE/DX = 0.0 ! ! D72 D(23,12,13,19) -57.2325 -DE/DX = 0.0 ! ! D73 D(3,13,14,15) -58.9588 -DE/DX = 0.0 ! ! D74 D(3,13,14,20) 121.9069 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 57.7677 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) -121.3665 -DE/DX = 0.0 ! ! D77 D(19,13,14,15) -179.5028 -DE/DX = 0.0 ! ! D78 D(19,13,14,20) 1.3629 -DE/DX = 0.0 ! ! D79 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D80 D(13,14,15,21) -179.1127 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) 179.1127 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268448 0.000200 0.362489 2 6 0 -0.422189 -0.777433 -0.795698 3 6 0 -0.422096 0.777198 -0.795978 4 1 0 -2.132833 0.000386 1.456869 5 1 0 -0.410197 -1.185843 -1.810933 6 1 0 -0.410061 1.185240 -1.811360 7 1 0 -3.340265 0.000224 0.128845 8 8 0 -1.671414 1.144998 -0.209987 9 8 0 -1.671555 -1.144872 -0.209584 10 6 0 0.814341 -1.295764 -0.015705 11 6 0 0.738505 -0.777086 1.447284 12 6 0 0.738599 0.777524 1.447001 13 6 0 0.814498 1.295663 -0.016176 14 6 0 2.026752 0.669517 -0.673902 15 6 0 2.026671 -0.670005 -0.673658 16 1 0 0.838113 -2.389342 -0.038405 17 1 0 -0.164212 -1.176476 1.920917 18 1 0 -0.164069 1.177196 1.920490 19 1 0 0.838402 2.389229 -0.039272 20 1 0 2.826393 1.275380 -1.092012 21 1 0 2.826238 -1.276116 -1.091548 22 1 0 1.593074 -1.168126 2.008337 23 1 0 1.593217 1.168665 2.007912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314040 0.000000 3 C 2.314041 1.554631 0.000000 4 H 1.102750 2.933490 2.933492 0.000000 5 H 3.095733 1.094369 2.209933 3.879838 0.000000 6 H 3.095730 2.209933 1.094369 3.879838 2.371083 7 H 1.096988 3.158274 3.158274 1.794865 3.708745 8 O 1.412353 2.366297 1.428096 2.073995 3.096210 9 O 1.412353 1.428095 2.366296 2.073996 2.038878 10 C 3.365433 1.551149 2.536686 3.540383 2.175872 11 C 3.289790 2.525506 2.965639 2.974750 3.478875 12 C 3.289792 2.965641 2.525504 2.974755 3.973497 13 C 3.365436 2.536686 1.551149 3.540390 3.298318 14 C 4.468874 2.847071 2.454253 4.721236 3.267097 15 C 4.468873 2.454252 2.847072 4.721234 2.738213 16 H 3.939714 2.181767 3.491278 4.095506 2.479626 17 H 2.870727 2.757859 3.356317 2.340046 3.739960 18 H 2.870731 3.356319 2.757857 2.340056 4.423579 19 H 3.939720 3.491278 2.181767 4.095516 4.180780 20 H 5.449684 3.854235 3.299773 5.719819 4.129162 21 H 5.449682 3.299772 3.854237 5.719815 3.316652 22 H 4.357195 3.475132 3.963506 3.943593 4.312799 23 H 4.357198 3.963507 3.475131 3.943599 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708740 0.000000 8 O 2.038879 2.051921 0.000000 9 O 3.096204 2.051919 2.289871 0.000000 10 C 3.298321 4.354449 3.489132 2.498006 0.000000 11 C 3.973498 4.356473 3.499809 2.947688 1.554064 12 C 3.478876 4.356474 2.947680 3.499818 2.538459 13 C 2.175873 4.354451 2.498003 3.489137 2.591427 14 C 2.738219 5.467836 3.757357 4.145489 2.401145 15 C 3.267104 5.467835 4.145487 3.757358 1.514669 16 H 4.180783 4.816310 4.338056 2.806499 1.094072 17 H 4.423578 3.831900 3.493087 2.610003 2.173085 18 H 3.739957 3.831903 2.609992 3.493098 3.289630 19 H 2.479626 4.816313 2.806499 4.338060 3.685147 20 H 3.316658 6.414373 4.585328 5.183419 3.437670 21 H 4.129170 6.414372 5.183418 4.585328 2.281569 22 H 4.913347 5.406974 4.574756 3.946836 2.172433 23 H 4.312800 5.406976 3.946828 4.574765 3.282542 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 C 2.538459 1.554064 0.000000 14 C 2.872572 2.483794 1.514669 0.000000 15 C 2.483794 2.872571 2.401145 1.339522 0.000000 16 H 2.194667 3.499340 3.685147 3.342655 2.184568 17 H 1.094869 2.204037 3.289631 3.865372 3.433410 18 H 2.204037 1.094869 2.173085 3.433409 3.865371 19 H 3.499340 2.194667 1.094072 2.184568 3.342655 20 H 3.875553 3.324655 2.281569 1.086881 2.144551 21 H 3.324655 3.875553 3.437670 2.144551 1.086881 22 H 1.094524 2.197904 3.282543 3.280155 2.762106 23 H 2.197904 1.094524 2.172433 2.762106 3.280153 16 17 18 19 20 16 H 0.000000 17 H 2.512895 0.000000 18 H 4.190684 2.353672 0.000000 19 H 4.778572 4.190684 2.512894 0.000000 20 H 4.300411 4.902352 4.245900 2.510184 0.000000 21 H 2.510184 4.245900 4.902351 4.300411 2.551497 22 H 2.500098 1.759479 2.931860 4.173369 4.135694 23 H 4.173369 2.931861 1.759479 2.500097 3.337910 21 22 23 21 H 0.000000 22 H 3.337910 0.000000 23 H 4.135692 2.336791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.290322 -0.000001 0.307715 2 6 0 0.428299 0.777319 -0.825170 3 6 0 0.428299 -0.777312 -0.825176 4 1 0 2.169735 -0.000003 1.403852 5 1 0 0.402355 1.185549 -1.840216 6 1 0 0.402359 -1.185534 -1.840226 7 1 0 3.358833 -0.000002 0.059388 8 8 0 1.685561 -1.144935 -0.256316 9 8 0 1.685566 1.144935 -0.256315 10 6 0 -0.797445 1.295714 -0.028376 11 6 0 -0.701512 0.777297 1.433526 12 6 0 -0.701515 -0.777313 1.433517 13 6 0 -0.797448 -1.295713 -0.028391 14 6 0 -2.018651 -0.669755 -0.669532 15 6 0 -2.018650 0.669767 -0.669524 16 1 0 -0.821593 2.389286 -0.050939 17 1 0 0.207593 1.176825 1.894660 18 1 0 0.207589 -1.176848 1.894646 19 1 0 -0.821600 -2.389285 -0.050965 20 1 0 -2.823915 -1.275739 -1.076526 21 1 0 -2.823912 1.275758 -1.076512 22 1 0 -1.548328 1.168386 2.006182 23 1 0 -1.548332 -1.168405 2.006169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115162 1.1809903 1.0821733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 17 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00126 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 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-0.00004 -0.00017 -0.00022 -0.00029 68 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 69 9 O 1S 0.71692 0.68663 -0.00008 -0.00007 0.00019 70 2S 0.01853 0.01783 -0.00003 -0.00010 0.00066 71 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 72 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 73 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 74 3S 0.00970 0.00914 0.00133 0.00109 -0.00555 75 3PX -0.00034 -0.00019 0.00062 -0.00055 0.00151 76 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 77 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 78 4XX -0.00598 -0.00570 -0.00018 -0.00036 0.00054 79 4YY -0.00597 -0.00579 -0.00050 -0.00005 0.00049 80 4ZZ -0.00596 -0.00569 0.00000 -0.00017 0.00042 81 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 82 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 83 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 84 10 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 85 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 86 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 87 2PY -0.00001 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0.00138 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00146 172 4XZ 0.00000 0.00054 173 4YZ 0.00000 0.00000 0.00087 174 16 H 1S 0.00004 -0.00001 0.00001 0.21819 175 2S 0.00013 -0.00005 0.00003 0.11516 0.16159 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 177 2S 0.00000 0.00000 0.00000 -0.00033 -0.00059 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00007 0.00000 0.00002 0.00000 0.00000 183 2S 0.00031 0.00000 0.00008 0.00000 -0.00013 184 21 H 1S 0.00309 0.00102 0.00080 -0.00001 -0.00074 185 2S 0.00068 0.00016 0.00017 -0.00087 -0.00427 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 187 2S 0.00000 -0.00001 -0.00001 -0.00044 -0.00157 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 176 177 178 179 180 176 17 H 1S 0.21466 177 2S 0.10880 0.15501 178 18 H 1S -0.00003 -0.00143 0.21466 179 2S -0.00143 -0.00710 0.10880 0.15501 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00033 0.21819 181 2S 0.00000 -0.00013 -0.00028 -0.00059 0.11516 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00018 -0.00087 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 186 22 H 1S -0.00050 -0.00744 0.00000 0.00035 0.00000 187 2S -0.00736 -0.02040 0.00036 0.00345 0.00000 188 23 H 1S 0.00000 0.00035 -0.00050 -0.00744 -0.00001 189 2S 0.00036 0.00345 -0.00736 -0.02040 -0.00044 181 182 183 184 185 181 2S 0.16159 182 20 H 1S -0.00074 0.21538 183 2S -0.00427 0.11173 0.15412 184 21 H 1S 0.00000 -0.00001 -0.00081 0.21538 185 2S -0.00013 -0.00081 -0.00496 0.11173 0.15412 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 187 2S -0.00014 0.00000 0.00000 0.00003 0.00045 188 23 H 1S -0.00037 0.00000 0.00002 0.00000 0.00000 189 2S -0.00157 0.00003 0.00045 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21534 187 2S 0.11192 0.15203 188 23 H 1S -0.00004 -0.00165 0.21534 189 2S -0.00165 -0.00732 0.11192 0.15203 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70804 3 2PX 0.72339 4 2PY 0.54087 5 2PZ 0.72454 6 3S 0.44539 7 3PX 0.23824 8 3PY 0.10383 9 3PZ 0.23921 10 4XX 0.01351 11 4YY 0.00486 12 4ZZ 0.01365 13 4XY 0.01898 14 4XZ 0.00675 15 4YZ 0.02047 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60439 19 2PY 0.70705 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13475 23 3PY 0.23681 24 3PZ 0.25907 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 C 1S 1.99264 32 2S 0.69815 33 2PX 0.60439 34 2PY 0.70705 35 2PZ 0.71233 36 3S 0.48228 37 3PX 0.13475 38 3PY 0.23681 39 3PZ 0.25907 40 4XX 0.00560 41 4YY -0.00070 42 4ZZ 0.00763 43 4XY 0.01050 44 4XZ 0.01486 45 4YZ 0.00797 46 4 H 1S 0.54351 47 2S 0.33701 48 5 H 1S 0.53953 49 2S 0.31925 50 6 H 1S 0.53953 51 2S 0.31925 52 7 H 1S 0.54159 53 2S 0.31470 54 8 O 1S 1.99233 55 2S 0.89295 56 2PX 0.89247 57 2PY 0.95955 58 2PZ 1.06570 59 3S 1.01998 60 3PX 0.48928 61 3PY 0.56353 62 3PZ 0.62282 63 4XX 0.00515 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89295 71 2PX 0.89247 72 2PY 0.95955 73 2PZ 1.06570 74 3S 1.01998 75 3PX 0.48928 76 3PY 0.56353 77 3PZ 0.62282 78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99295 85 2S 0.68124 86 2PX 0.68961 87 2PY 0.72281 88 2PZ 0.68573 89 3S 0.59377 90 3PX 0.22731 91 3PY 0.29307 92 3PZ 0.23823 93 4XX -0.00487 94 4YY 0.01098 95 4ZZ -0.00444 96 4XY 0.00600 97 4XZ 0.01053 98 4YZ 0.00589 99 11 C 1S 1.99223 100 2S 0.68035 101 2PX 0.72683 102 2PY 0.68418 103 2PZ 0.68604 104 3S 0.59557 105 3PX 0.33935 106 3PY 0.27163 107 3PZ 0.27918 108 4XX 0.00595 109 4YY -0.00232 110 4ZZ -0.00199 111 4XY 0.00707 112 4XZ 0.00963 113 4YZ 0.00715 114 12 C 1S 1.99223 115 2S 0.68035 116 2PX 0.72683 117 2PY 0.68418 118 2PZ 0.68604 119 3S 0.59557 120 3PX 0.33935 121 3PY 0.27163 122 3PZ 0.27918 123 4XX 0.00595 124 4YY -0.00232 125 4ZZ -0.00199 126 4XY 0.00707 127 4XZ 0.00963 128 4YZ 0.00715 129 13 C 1S 1.99295 130 2S 0.68124 131 2PX 0.68961 132 2PY 0.72281 133 2PZ 0.68573 134 3S 0.59377 135 3PX 0.22731 136 3PY 0.29307 137 3PZ 0.23823 138 4XX -0.00487 139 4YY 0.01098 140 4ZZ -0.00444 141 4XY 0.00600 142 4XZ 0.01053 143 4YZ 0.00589 144 14 C 1S 1.99207 145 2S 0.70481 146 2PX 0.68837 147 2PY 0.76738 148 2PZ 0.60141 149 3S 0.52879 150 3PX 0.24977 151 3PY 0.19742 152 3PZ 0.37926 153 4XX 0.00056 154 4YY 0.00282 155 4ZZ -0.01856 156 4XY 0.01249 157 4XZ 0.00419 158 4YZ 0.00741 159 15 C 1S 1.99207 160 2S 0.70481 161 2PX 0.68837 162 2PY 0.76738 163 2PZ 0.60141 164 3S 0.52879 165 3PX 0.24977 166 3PY 0.19742 167 3PZ 0.37926 168 4XX 0.00056 169 4YY 0.00282 170 4ZZ -0.01856 171 4XY 0.01249 172 4XZ 0.00419 173 4YZ 0.00741 174 16 H 1S 0.53498 175 2S 0.33522 176 17 H 1S 0.53027 177 2S 0.31902 178 18 H 1S 0.53027 179 2S 0.31902 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53036 183 2S 0.33891 184 21 H 1S 0.53036 185 2S 0.33891 186 22 H 1S 0.53167 187 2S 0.32674 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641956 -0.057771 -0.057771 0.352791 0.005694 0.005694 2 C -0.057771 4.895961 0.330848 0.002013 0.375348 -0.036499 3 C -0.057771 0.330848 4.895961 0.002013 -0.036498 0.375348 4 H 0.352791 0.002013 0.002013 0.701774 -0.000608 -0.000608 5 H 0.005694 0.375348 -0.036498 -0.000608 0.615013 -0.006016 6 H 0.005694 -0.036499 0.375348 -0.000608 -0.006016 0.615013 7 H 0.373221 0.002829 0.002829 -0.073484 0.000248 0.000248 8 O 0.264207 -0.032036 0.227046 -0.053403 0.002697 -0.042461 9 O 0.264207 0.227046 -0.032037 -0.053403 -0.042461 0.002697 10 C 0.001077 0.347119 -0.048200 0.002674 -0.063394 0.003266 11 C 0.000602 -0.025786 -0.024581 -0.001133 0.006121 0.000110 12 C 0.000602 -0.024581 -0.025786 -0.001133 0.000110 0.006121 13 C 0.001077 -0.048200 0.347119 0.002674 0.003266 -0.063394 14 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 15 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 16 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 17 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 18 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 19 H -0.000360 0.005516 -0.036973 0.000073 -0.000168 -0.004994 20 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 21 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 22 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 23 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.373221 0.264207 0.264207 0.001077 0.000602 0.000602 2 C 0.002829 -0.032036 0.227046 0.347119 -0.025786 -0.024581 3 C 0.002829 0.227046 -0.032037 -0.048200 -0.024581 -0.025786 4 H -0.073484 -0.053403 -0.053403 0.002674 -0.001133 -0.001133 5 H 0.000248 0.002697 -0.042461 -0.063394 0.006121 0.000110 6 H 0.000248 -0.042461 0.002697 0.003266 0.000110 0.006121 7 H 0.617900 -0.033602 -0.033602 -0.000426 0.000148 0.000148 8 O -0.033602 8.257476 -0.048505 -0.001099 0.000883 -0.001635 9 O -0.033602 -0.048505 8.257474 -0.045178 -0.001634 0.000883 10 C -0.000426 -0.001099 -0.045178 5.070545 0.345633 -0.039856 11 C 0.000148 0.000883 -0.001634 0.345633 5.086298 0.357693 12 C 0.000148 -0.001635 0.000883 -0.039856 0.357693 5.086298 13 C -0.000426 -0.045178 -0.001098 0.009582 -0.039856 0.345633 14 C 0.000015 0.002474 0.000846 -0.051475 -0.033367 -0.025714 15 C 0.000015 0.000846 0.002474 0.345818 -0.025714 -0.033367 16 H -0.000002 -0.000074 0.000839 0.370090 -0.040577 0.005162 17 H 0.000119 -0.000390 0.009464 -0.033509 0.362107 -0.032808 18 H 0.000119 0.009464 -0.000390 0.001503 -0.032808 0.362107 19 H -0.000002 0.000839 -0.000074 -0.000011 0.005162 -0.040577 20 H 0.000000 -0.000051 0.000003 0.005506 -0.000176 0.003483 21 H 0.000000 0.000003 -0.000051 -0.041981 0.003483 -0.000176 22 H -0.000002 -0.000019 0.000158 -0.030500 0.368588 -0.030335 23 H -0.000002 0.000158 -0.000019 0.001613 -0.030335 0.368588 13 14 15 16 17 18 1 C 0.001077 -0.000127 -0.000127 -0.000360 -0.000480 -0.000480 2 C -0.048200 -0.017402 -0.033693 -0.036973 -0.009895 0.002526 3 C 0.347119 -0.033693 -0.017402 0.005517 0.002526 -0.009895 4 H 0.002674 -0.000110 -0.000110 0.000073 0.000190 0.000190 5 H 0.003266 0.001584 0.002431 -0.004994 0.000255 -0.000040 6 H -0.063394 0.002431 0.001584 -0.000168 -0.000040 0.000255 7 H -0.000426 0.000015 0.000015 -0.000002 0.000119 0.000119 8 O -0.045178 0.002474 0.000846 -0.000074 -0.000390 0.009464 9 O -0.001098 0.000846 0.002474 0.000839 0.009464 -0.000390 10 C 0.009582 -0.051475 0.345818 0.370090 -0.033509 0.001503 11 C -0.039856 -0.033367 -0.025714 -0.040577 0.362107 -0.032808 12 C 0.345633 -0.025714 -0.033367 0.005162 -0.032808 0.362107 13 C 5.070545 0.345818 -0.051475 -0.000011 0.001503 -0.033509 14 C 0.345818 4.978394 0.654523 0.006776 0.000880 0.005132 15 C -0.051475 0.654523 4.978394 -0.035311 0.005132 0.000880 16 H -0.000011 0.006776 -0.035311 0.610101 -0.001200 -0.000134 17 H 0.001503 0.000880 0.005132 -0.001200 0.587261 -0.009996 18 H -0.033509 0.005132 0.000880 -0.000134 -0.009996 0.587260 19 H 0.370090 -0.035311 0.006776 0.000000 -0.000134 -0.001200 20 H -0.041981 0.366283 -0.047069 -0.000131 0.000019 -0.000181 21 H 0.005506 -0.047069 0.366283 -0.005881 -0.000181 0.000019 22 H 0.001613 0.002125 -0.004798 -0.002393 -0.035696 0.004162 23 H -0.030500 -0.004798 0.002125 -0.000145 0.004162 -0.035696 19 20 21 22 23 1 C -0.000360 0.000001 0.000001 0.000015 0.000015 2 C 0.005516 0.000008 0.002220 0.004510 0.000201 3 C -0.036973 0.002220 0.000008 0.000201 0.004510 4 H 0.000073 0.000000 0.000000 0.000022 0.000022 5 H -0.000168 0.000010 0.000333 -0.000159 0.000008 6 H -0.004994 0.000333 0.000010 0.000008 -0.000159 7 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000839 -0.000051 0.000003 -0.000019 0.000158 9 O -0.000074 0.000003 -0.000051 0.000158 -0.000019 10 C -0.000011 0.005506 -0.041981 -0.030500 0.001613 11 C 0.005162 -0.000176 0.003483 0.368588 -0.030335 12 C -0.040577 0.003483 -0.000176 -0.030335 0.368588 13 C 0.370090 -0.041981 0.005506 0.001613 -0.030500 14 C -0.035311 0.366283 -0.047069 0.002125 -0.004798 15 C 0.006776 -0.047069 0.366283 -0.004798 0.002125 16 H 0.000000 -0.000131 -0.005881 -0.002393 -0.000145 17 H -0.000134 0.000019 -0.000181 -0.035696 0.004162 18 H -0.001200 -0.000181 0.000019 0.004162 -0.035696 19 H 0.610101 -0.005881 -0.000131 -0.000145 -0.002393 20 H -0.005881 0.592961 -0.006582 -0.000003 0.000493 21 H -0.000131 -0.006582 0.592961 0.000493 -0.000003 22 H -0.000145 -0.000003 0.000493 0.591211 -0.010652 23 H -0.002393 0.000493 -0.000003 -0.010652 0.591212 Mulliken charges: 1 1 C 0.206318 2 C 0.126689 3 C 0.126689 4 H 0.119483 5 H 0.141224 6 H 0.141224 7 H 0.143707 8 O -0.507640 9 O -0.507639 10 C -0.148797 11 C -0.280859 12 C -0.280859 13 C -0.148796 14 C -0.118214 15 C -0.118214 16 H 0.129800 17 H 0.150712 18 H 0.150712 19 H 0.129800 20 H 0.130734 21 H 0.130734 22 H 0.141595 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469508 2 C 0.267913 3 C 0.267913 8 O -0.507640 9 O -0.507639 10 C -0.018996 11 C 0.011448 12 C 0.011448 13 C -0.018996 14 C 0.012520 15 C 0.012520 Electronic spatial extent (au): = 1323.8344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4596 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3782 XY= 0.0000 XZ= 2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0001 ZZZ= -2.8509 XYY= -8.7964 XXY= 0.0000 XXZ= 1.5943 XZZ= 5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6994 YYYY= -446.1388 ZZZZ= -383.2097 XXXY= -0.0002 XXXZ= 18.3449 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7472 ZZZY= 0.0001 XXYY= -234.1629 XXZZ= -209.6006 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768656540896D+02 E-N=-2.518923535525D+03 KE= 4.960157543807D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276279 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369835 15 O -0.752367 1.586304 16 O -0.749561 1.504888 17 O -0.741182 1.507946 18 O -0.641570 1.710409 19 O -0.618471 1.581079 20 O -0.592238 1.505133 21 O -0.587800 1.480902 22 O -0.527941 1.019409 23 O -0.509544 1.090735 24 O -0.497700 1.537380 25 O -0.485262 1.473037 26 O -0.448347 1.147904 27 O -0.437966 1.530514 28 O -0.433316 1.390980 29 O -0.405295 1.380810 30 O -0.405045 1.341059 31 O -0.394953 1.177173 32 O -0.386049 1.201123 33 O -0.376010 1.489382 34 O -0.351924 1.595989 35 O -0.335970 2.232444 36 O -0.323677 1.652631 37 O -0.307107 1.458538 38 O -0.299960 1.564021 39 O -0.262197 2.081960 40 O -0.261260 1.597116 41 O -0.237733 1.751482 42 V 0.012002 1.420131 43 V 0.081308 0.928627 44 V 0.101526 1.057213 45 V 0.109085 0.991368 46 V 0.130885 1.874992 47 V 0.135917 1.155885 48 V 0.140623 1.546496 49 V 0.144995 1.066049 50 V 0.154699 1.194881 51 V 0.171915 1.351366 52 V 0.173280 1.563146 53 V 0.176102 1.276544 54 V 0.202035 1.723160 55 V 0.205304 1.205822 56 V 0.210668 1.601297 57 V 0.220242 1.666773 58 V 0.223650 1.690850 59 V 0.227628 1.186330 60 V 0.239907 1.564302 61 V 0.246740 1.897555 62 V 0.255221 1.660876 63 V 0.280589 1.671451 64 V 0.317101 2.495771 65 V 0.345306 1.893904 66 V 0.398421 2.188046 67 V 0.422393 2.115097 68 V 0.487671 1.683457 69 V 0.500292 1.874939 70 V 0.516240 1.797123 71 V 0.538634 1.935774 72 V 0.552037 2.649902 73 V 0.555048 2.022796 74 V 0.564200 2.301609 75 V 0.595793 2.315348 76 V 0.595977 2.435890 77 V 0.611269 2.342555 78 V 0.622506 2.207575 79 V 0.635243 2.521469 80 V 0.640670 2.283229 81 V 0.667167 2.358607 82 V 0.675206 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371457 85 V 0.711420 2.257597 86 V 0.768235 2.206778 87 V 0.784682 2.153935 88 V 0.807886 2.693035 89 V 0.810953 2.249283 90 V 0.825025 2.395166 91 V 0.831579 2.609389 92 V 0.845349 2.784531 93 V 0.848272 2.792892 94 V 0.852545 2.492551 95 V 0.864612 2.688585 96 V 0.867537 2.607175 97 V 0.880281 2.586373 98 V 0.898999 2.533278 99 V 0.916035 2.689556 100 V 0.920730 2.403198 101 V 0.933701 2.518120 102 V 0.940886 2.862074 103 V 0.948590 2.797676 104 V 0.963654 2.540203 105 V 1.026816 2.599999 106 V 1.032061 2.802285 107 V 1.087935 2.312703 108 V 1.106555 2.872508 109 V 1.112238 3.112450 110 V 1.160043 2.386181 111 V 1.174798 2.557188 112 V 1.198250 2.562497 113 V 1.213514 2.288466 114 V 1.256044 2.482526 115 V 1.304696 2.609000 116 V 1.330205 2.550711 117 V 1.373046 2.938982 118 V 1.392210 2.868398 119 V 1.485247 2.626410 120 V 1.488908 2.678646 121 V 1.532448 2.725645 122 V 1.583310 2.743492 123 V 1.608989 2.758651 124 V 1.626649 2.900464 125 V 1.638736 2.834854 126 V 1.671437 2.897484 127 V 1.699202 2.985531 128 V 1.712289 3.009338 129 V 1.743277 2.988648 130 V 1.766140 3.038857 131 V 1.771463 3.106028 132 V 1.781177 3.047475 133 V 1.835458 3.347782 134 V 1.837236 3.057166 135 V 1.871273 3.326273 136 V 1.905990 3.274543 137 V 1.925470 3.387369 138 V 1.932739 3.290499 139 V 1.997075 3.525037 140 V 2.011354 3.877104 141 V 2.014800 3.693340 142 V 2.021780 3.390634 143 V 2.051480 3.637660 144 V 2.056794 3.502435 145 V 2.072631 3.515842 146 V 2.096431 3.527809 147 V 2.124971 3.542138 148 V 2.129599 3.629493 149 V 2.187376 3.452651 150 V 2.210562 3.741695 151 V 2.216173 3.873997 152 V 2.244079 3.806093 153 V 2.263053 3.674895 154 V 2.310623 3.759555 155 V 2.366546 3.767903 156 V 2.373209 3.814510 157 V 2.391223 3.785328 158 V 2.412340 3.733829 159 V 2.441152 4.009332 160 V 2.463038 3.895622 161 V 2.468377 3.929084 162 V 2.488342 3.944736 163 V 2.544565 3.988168 164 V 2.572871 4.036100 165 V 2.623862 4.313218 166 V 2.669988 4.162926 167 V 2.676460 4.200251 168 V 2.695468 4.183632 169 V 2.706656 4.236230 170 V 2.726967 4.238464 171 V 2.777132 4.474560 172 V 2.821759 4.340500 173 V 2.825685 4.374269 174 V 2.868959 4.647947 175 V 2.898675 4.626148 176 V 2.926765 4.663683 177 V 2.990731 4.591584 178 V 3.155964 5.126547 179 V 4.018679 10.853993 180 V 4.174556 10.154315 181 V 4.213952 10.609875 182 V 4.268067 10.215037 183 V 4.274130 10.388663 184 V 4.414552 10.638108 185 V 4.428031 10.558993 186 V 4.560056 10.554801 187 V 4.564673 10.637071 188 V 4.712800 11.132467 189 V 5.031568 12.107954 Total kinetic energy from orbitals= 4.960157543807D+02 1\1\GINC-CX1-102-4-4\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\20-Oct-2 017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint\\Title Card Required\\0,1\C,-2.2684478997,0.0002 002518,0.3624894968\C,-0.4221892303,-0.7774326961,-0.7956983869\C,-0.4 220964456,0.7771978978,-0.7959782477\H,-2.1328334906,0.0003861008,1.45 68689271\H,-0.4101971031,-1.1858428048,-1.8109330821\H,-0.4100613448,1 .185240395,-1.8113603246\H,-3.3402651497,0.0002239329,0.1288450121\O,- 1.671414343,1.1449983902,-0.2099874359\O,-1.6715549659,-1.1448721969,- 0.209583891\C,0.8143405397,-1.2957641108,-0.0157053545\C,0.7385046619, -0.7770855951,1.4472835653\C,0.7385992301,0.7775242476,1.4470014716\C, 0.8144975213,1.2956626004,-0.0161760022\C,2.0267523295,0.669517347,-0. 6739015334\C,2.0266713718,-0.6700045511,-0.6736580237\H,0.8381126791,- 2.3893420785,-0.0384051877\H,-0.1642116259,-1.1764761133,1.9209170943\ H,-0.1640685308,1.1771962985,1.9204896663\H,0.8384024073,2.3892293518, -0.0392721721\H,2.8263926323,1.2753804846,-1.0920118095\H,2.8262382282 ,-1.2761163428,-1.0915482971\H,1.5930739556,-1.1681263508,2.0083371428 \H,1.5932165725,1.1686645421,2.0079123719\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-500.58488\RMSD=8.205e-09\RMSF=5.804e-05\Dipole=0.549574,-0 .0000281,0.0345116\Quadrupole=0.2674823,-1.3379107,1.0704284,-0.000396 3,-1.6620919,0.0005176\PG=C01 [X(C9H12O2)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 33 minutes 49.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:05:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2684478997,0.0002002518,0.3624894968 C,0,-0.4221892303,-0.7774326961,-0.7956983869 C,0,-0.4220964456,0.7771978978,-0.7959782477 H,0,-2.1328334906,0.0003861008,1.4568689271 H,0,-0.4101971031,-1.1858428048,-1.8109330821 H,0,-0.4100613448,1.185240395,-1.8113603246 H,0,-3.3402651497,0.0002239329,0.1288450121 O,0,-1.671414343,1.1449983902,-0.2099874359 O,0,-1.6715549659,-1.1448721969,-0.209583891 C,0,0.8143405397,-1.2957641108,-0.0157053545 C,0,0.7385046619,-0.7770855951,1.4472835653 C,0,0.7385992301,0.7775242476,1.4470014716 C,0,0.8144975213,1.2956626004,-0.0161760022 C,0,2.0267523295,0.669517347,-0.6739015334 C,0,2.0266713718,-0.6700045511,-0.6736580237 H,0,0.8381126791,-2.3893420785,-0.0384051877 H,0,-0.1642116259,-1.1764761133,1.9209170943 H,0,-0.1640685308,1.1771962985,1.9204896663 H,0,0.8384024073,2.3892293518,-0.0392721721 H,0,2.8263926323,1.2753804846,-1.0920118095 H,0,2.8262382282,-1.2761163428,-1.0915482971 H,0,1.5930739556,-1.1681263508,2.0083371428 H,0,1.5932165725,1.1686645421,2.0079123719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1028 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,10) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5546 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5541 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5147 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3395 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3615 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4957 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4958 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.067 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.067 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3206 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9023 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.917 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 109.5241 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1159 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 109.4538 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 113.8941 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9022 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.917 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.5241 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.116 calculate D2E/DX2 analytically ! ! A17 A(6,3,13) 109.4539 calculate D2E/DX2 analytically ! ! A18 A(8,3,13) 113.8939 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1091 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1091 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 108.8415 calculate D2E/DX2 analytically ! ! A22 A(2,10,15) 106.3537 calculate D2E/DX2 analytically ! ! A23 A(2,10,16) 109.9315 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 108.0654 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 110.7443 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 112.7395 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.0096 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 108.9788 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 111.4022 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 110.9354 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 106.9578 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 111.4022 calculate D2E/DX2 analytically ! ! A35 A(11,12,23) 110.9354 calculate D2E/DX2 analytically ! ! A36 A(13,12,18) 109.0096 calculate D2E/DX2 analytically ! ! A37 A(13,12,23) 108.9788 calculate D2E/DX2 analytically ! ! A38 A(18,12,23) 106.9578 calculate D2E/DX2 analytically ! ! A39 A(3,13,12) 108.8414 calculate D2E/DX2 analytically ! ! A40 A(3,13,14) 106.3538 calculate D2E/DX2 analytically ! ! A41 A(3,13,19) 109.9316 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 108.0654 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 110.7443 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 112.7395 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 114.4098 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 121.6978 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 123.8863 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 114.4098 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 121.6978 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 123.8863 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0684 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.6882 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.0983 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.068 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6885 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.0986 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.809 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,13) -121.5614 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8083 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,13) 122.63 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) 121.5619 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -122.6294 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,13) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4355 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5108 calculate D2E/DX2 analytically ! ! D18 D(10,2,9,1) 108.3198 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) 60.332 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,15) -55.8744 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,16) -178.2125 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,11) -176.644 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,15) 67.1496 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,16) -55.1885 calculate D2E/DX2 analytically ! ! D25 D(9,2,10,11) -56.7854 calculate D2E/DX2 analytically ! ! D26 D(9,2,10,15) -172.9918 calculate D2E/DX2 analytically ! ! D27 D(9,2,10,16) 64.6701 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4349 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5102 calculate D2E/DX2 analytically ! ! D30 D(13,3,8,1) -108.3204 calculate D2E/DX2 analytically ! ! D31 D(2,3,13,12) -60.3323 calculate D2E/DX2 analytically ! ! D32 D(2,3,13,14) 55.8742 calculate D2E/DX2 analytically ! ! D33 D(2,3,13,19) 178.2123 calculate D2E/DX2 analytically ! ! D34 D(6,3,13,12) 176.6437 calculate D2E/DX2 analytically ! ! D35 D(6,3,13,14) -67.1499 calculate D2E/DX2 analytically ! ! D36 D(6,3,13,19) 55.1883 calculate D2E/DX2 analytically ! ! D37 D(8,3,13,12) 56.7851 calculate D2E/DX2 analytically ! ! D38 D(8,3,13,14) 172.9915 calculate D2E/DX2 analytically ! ! D39 D(8,3,13,19) -64.6703 calculate D2E/DX2 analytically ! ! D40 D(2,10,11,12) -60.3087 calculate D2E/DX2 analytically ! ! D41 D(2,10,11,17) 61.7859 calculate D2E/DX2 analytically ! ! D42 D(2,10,11,22) 178.1906 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 54.7938 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,17) 176.8885 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,22) -66.7069 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,12) 178.7331 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,17) -59.1722 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,22) 57.2324 calculate D2E/DX2 analytically ! ! D49 D(2,10,15,14) 58.9589 calculate D2E/DX2 analytically ! ! D50 D(2,10,15,21) -121.9068 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,14) -57.7678 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,21) 121.3665 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) 179.5028 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) -1.363 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) 120.6503 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,23) -120.3138 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,13) -120.6503 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,23) 119.0359 calculate D2E/DX2 analytically ! ! D61 D(22,11,12,13) 120.3138 calculate D2E/DX2 analytically ! ! D62 D(22,11,12,18) -119.0359 calculate D2E/DX2 analytically ! ! D63 D(22,11,12,23) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,3) 60.3087 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,14) -54.7939 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,19) -178.7331 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,3) -61.7859 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,14) -176.8885 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,19) 59.1723 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,3) -178.1906 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,14) 66.7068 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,19) -57.2325 calculate D2E/DX2 analytically ! ! D73 D(3,13,14,15) -58.9588 calculate D2E/DX2 analytically ! ! D74 D(3,13,14,20) 121.9069 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 57.7677 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) -121.3665 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,15) -179.5028 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,20) 1.3629 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D80 D(13,14,15,21) -179.1127 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) 179.1127 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268448 0.000200 0.362489 2 6 0 -0.422189 -0.777433 -0.795698 3 6 0 -0.422096 0.777198 -0.795978 4 1 0 -2.132833 0.000386 1.456869 5 1 0 -0.410197 -1.185843 -1.810933 6 1 0 -0.410061 1.185240 -1.811360 7 1 0 -3.340265 0.000224 0.128845 8 8 0 -1.671414 1.144998 -0.209987 9 8 0 -1.671555 -1.144872 -0.209584 10 6 0 0.814341 -1.295764 -0.015705 11 6 0 0.738505 -0.777086 1.447284 12 6 0 0.738599 0.777524 1.447001 13 6 0 0.814498 1.295663 -0.016176 14 6 0 2.026752 0.669517 -0.673902 15 6 0 2.026671 -0.670005 -0.673658 16 1 0 0.838113 -2.389342 -0.038405 17 1 0 -0.164212 -1.176476 1.920917 18 1 0 -0.164069 1.177196 1.920490 19 1 0 0.838402 2.389229 -0.039272 20 1 0 2.826393 1.275380 -1.092012 21 1 0 2.826238 -1.276116 -1.091548 22 1 0 1.593074 -1.168126 2.008337 23 1 0 1.593217 1.168665 2.007912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314040 0.000000 3 C 2.314041 1.554631 0.000000 4 H 1.102750 2.933490 2.933492 0.000000 5 H 3.095733 1.094369 2.209933 3.879838 0.000000 6 H 3.095730 2.209933 1.094369 3.879838 2.371083 7 H 1.096988 3.158274 3.158274 1.794865 3.708745 8 O 1.412353 2.366297 1.428096 2.073995 3.096210 9 O 1.412353 1.428095 2.366296 2.073996 2.038878 10 C 3.365433 1.551149 2.536686 3.540383 2.175872 11 C 3.289790 2.525506 2.965639 2.974750 3.478875 12 C 3.289792 2.965641 2.525504 2.974755 3.973497 13 C 3.365436 2.536686 1.551149 3.540390 3.298318 14 C 4.468874 2.847071 2.454253 4.721236 3.267097 15 C 4.468873 2.454252 2.847072 4.721234 2.738213 16 H 3.939714 2.181767 3.491278 4.095506 2.479626 17 H 2.870727 2.757859 3.356317 2.340046 3.739960 18 H 2.870731 3.356319 2.757857 2.340056 4.423579 19 H 3.939720 3.491278 2.181767 4.095516 4.180780 20 H 5.449684 3.854235 3.299773 5.719819 4.129162 21 H 5.449682 3.299772 3.854237 5.719815 3.316652 22 H 4.357195 3.475132 3.963506 3.943593 4.312799 23 H 4.357198 3.963507 3.475131 3.943599 4.913344 6 7 8 9 10 6 H 0.000000 7 H 3.708740 0.000000 8 O 2.038879 2.051921 0.000000 9 O 3.096204 2.051919 2.289871 0.000000 10 C 3.298321 4.354449 3.489132 2.498006 0.000000 11 C 3.973498 4.356473 3.499809 2.947688 1.554064 12 C 3.478876 4.356474 2.947680 3.499818 2.538459 13 C 2.175873 4.354451 2.498003 3.489137 2.591427 14 C 2.738219 5.467836 3.757357 4.145489 2.401145 15 C 3.267104 5.467835 4.145487 3.757358 1.514669 16 H 4.180783 4.816310 4.338056 2.806499 1.094072 17 H 4.423578 3.831900 3.493087 2.610003 2.173085 18 H 3.739957 3.831903 2.609992 3.493098 3.289630 19 H 2.479626 4.816313 2.806499 4.338060 3.685147 20 H 3.316658 6.414373 4.585328 5.183419 3.437670 21 H 4.129170 6.414372 5.183418 4.585328 2.281569 22 H 4.913347 5.406974 4.574756 3.946836 2.172433 23 H 4.312800 5.406976 3.946828 4.574765 3.282542 11 12 13 14 15 11 C 0.000000 12 C 1.554610 0.000000 13 C 2.538459 1.554064 0.000000 14 C 2.872572 2.483794 1.514669 0.000000 15 C 2.483794 2.872571 2.401145 1.339522 0.000000 16 H 2.194667 3.499340 3.685147 3.342655 2.184568 17 H 1.094869 2.204037 3.289631 3.865372 3.433410 18 H 2.204037 1.094869 2.173085 3.433409 3.865371 19 H 3.499340 2.194667 1.094072 2.184568 3.342655 20 H 3.875553 3.324655 2.281569 1.086881 2.144551 21 H 3.324655 3.875553 3.437670 2.144551 1.086881 22 H 1.094524 2.197904 3.282543 3.280155 2.762106 23 H 2.197904 1.094524 2.172433 2.762106 3.280153 16 17 18 19 20 16 H 0.000000 17 H 2.512895 0.000000 18 H 4.190684 2.353672 0.000000 19 H 4.778572 4.190684 2.512894 0.000000 20 H 4.300411 4.902352 4.245900 2.510184 0.000000 21 H 2.510184 4.245900 4.902351 4.300411 2.551497 22 H 2.500098 1.759479 2.931860 4.173369 4.135694 23 H 4.173369 2.931861 1.759479 2.500097 3.337910 21 22 23 21 H 0.000000 22 H 3.337910 0.000000 23 H 4.135692 2.336791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.290322 -0.000001 0.307715 2 6 0 0.428299 0.777319 -0.825170 3 6 0 0.428299 -0.777312 -0.825176 4 1 0 2.169735 -0.000003 1.403852 5 1 0 0.402355 1.185549 -1.840216 6 1 0 0.402359 -1.185534 -1.840226 7 1 0 3.358833 -0.000002 0.059388 8 8 0 1.685561 -1.144935 -0.256316 9 8 0 1.685566 1.144935 -0.256315 10 6 0 -0.797445 1.295714 -0.028376 11 6 0 -0.701512 0.777297 1.433526 12 6 0 -0.701515 -0.777313 1.433517 13 6 0 -0.797448 -1.295713 -0.028391 14 6 0 -2.018651 -0.669755 -0.669532 15 6 0 -2.018650 0.669767 -0.669524 16 1 0 -0.821593 2.389286 -0.050939 17 1 0 0.207593 1.176825 1.894660 18 1 0 0.207589 -1.176848 1.894646 19 1 0 -0.821600 -2.389285 -0.050965 20 1 0 -2.823915 -1.275739 -1.076526 21 1 0 -2.823912 1.275758 -1.076512 22 1 0 -1.548328 1.168386 2.006182 23 1 0 -1.548332 -1.168405 2.006169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115162 1.1809903 1.0821733 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.328081810534 -0.000002337171 0.581497968679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.328081810534 -0.000002337171 0.581497968679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.328081810534 -0.000002337171 0.581497968679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.328081810534 -0.000002337171 0.581497968679 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809368729894 1.468919178612 -1.559344416683 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.809368729894 1.468919178612 -1.559344416683 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.809368729894 1.468919178612 -1.559344416683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809368729894 1.468919178612 -1.559344416683 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.809367333071 -1.468906934442 -1.559356480769 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.809367333071 -1.468906934442 -1.559356480769 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.809367333071 -1.468906934442 -1.559356480769 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.809367333071 -1.468906934442 -1.559356480769 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.100205117055 -0.000004943563 2.652896750937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.100205117055 -0.000004943563 2.652896750937 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.760340106160 2.240363601138 -3.477503561613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.760340106160 2.240363601138 -3.477503561613 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.760348838883 -2.240334364781 -3.477522877544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.760348838883 -2.240334364781 -3.477522877544 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.347274697639 -0.000004719096 0.112227126501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.347274697639 -0.000004719096 0.112227126501 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.185249269485 -2.163614420433 -0.484367155859 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.185249269485 -2.163614420433 -0.484367155859 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.185249269485 -2.163614420433 -0.484367155859 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.185249269485 -2.163614420433 -0.484367155859 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.185258579066 2.163613944269 -0.484365875083 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.185258579066 2.163613944269 -0.484365875083 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.185258579066 2.163613944269 -0.484365875083 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.185258579066 2.163613944269 -0.484365875083 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.506951999153 2.448544379013 -0.053622717676 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.506951999153 2.448544379013 -0.053622717676 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.506951999153 2.448544379013 -0.053622717676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.506951999153 2.448544379013 -0.053622717676 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.325666046089 1.468878858617 2.708970882138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.325666046089 1.468878858617 2.708970882138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.325666046089 1.468878858617 2.708970882138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.325666046089 1.468878858617 2.708970882138 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.325670873195 -1.468908041214 2.708954638226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.325670873195 -1.468908041214 2.708954638226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.325670873195 -1.468908041214 2.708954638226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.325670873195 -1.468908041214 2.708954638226 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.506958815043 -2.448542488127 -0.053650600064 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.506958815043 -2.448542488127 -0.053650600064 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.506958815043 -2.448542488127 -0.053650600064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.506958815043 -2.448542488127 -0.053650600064 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.814698182238 -1.265653859236 -1.265232521152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.814698182238 -1.265653859236 -1.265232521152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.814698182238 -1.265653859236 -1.265232521152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.814698182238 -1.265653859236 -1.265232521152 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.814695006344 1.265675723575 -1.265217670122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -3.814695006344 1.265675723575 -1.265217670122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -3.814695006344 1.265675723575 -1.265217670122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.814695006344 1.265675723575 -1.265217670122 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.552586575711 4.515096999341 -0.096260626741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.552586575711 4.515096999341 -0.096260626741 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.392292994454 2.223876083954 3.580387998951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.392292994454 2.223876083954 3.580387998951 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.392285830055 -2.223920262365 3.580362762428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.392285830055 -2.223920262365 3.580362762428 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.552599603610 -4.515094475452 -0.096310360251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.552599603610 -4.515094475452 -0.096310360251 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.336426595946 -2.410797782145 -2.034339848019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.336426595946 -2.410797782145 -2.034339848019 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.336420181933 2.410832539013 -2.034312170612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.336420181933 2.410832539013 -2.034312170612 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.925915482302 2.207929576981 3.791135185677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -2.925915482302 2.207929576981 3.791135185677 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.925923641770 -2.207965321483 3.791109372356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.925923641770 -2.207965321483 3.791109372356 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656540896 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= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879971 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-13 5.93D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70252 17 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00127 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 49 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 50 6 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 51 2S 0.00002 0.00009 0.00025 0.00147 0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S -0.68698 0.71659 -0.00008 -0.00007 -0.00019 55 2S -0.01775 0.01860 -0.00003 -0.00010 -0.00066 56 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 57 2PY -0.00058 0.00058 -0.00002 0.00001 -0.00002 58 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 59 3S -0.00930 0.00954 0.00133 0.00109 0.00555 60 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 61 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 62 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 63 4XX 0.00573 -0.00595 -0.00018 -0.00036 -0.00054 64 4YY 0.00572 -0.00604 -0.00050 -0.00005 -0.00049 65 4ZZ 0.00571 -0.00594 0.00000 -0.00017 -0.00042 66 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 67 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 68 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 69 9 O 1S 0.71658 0.68699 -0.00008 -0.00007 0.00019 70 2S 0.01852 0.01783 -0.00003 -0.00010 0.00066 71 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 72 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 73 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 74 3S 0.00969 0.00914 0.00133 0.00109 -0.00555 75 3PX -0.00034 -0.00019 0.00062 -0.00055 0.00151 76 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 77 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 78 4XX -0.00598 -0.00570 -0.00018 -0.00036 0.00054 79 4YY -0.00596 -0.00579 -0.00050 -0.00005 0.00049 80 4ZZ -0.00596 -0.00569 0.00000 -0.00017 0.00042 81 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 82 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 83 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 84 10 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 85 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 86 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 87 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 88 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 89 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 90 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 91 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 92 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 93 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 94 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 95 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 96 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 97 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 98 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 99 11 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 100 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 101 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 102 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 103 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 104 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 105 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 106 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 107 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 108 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 109 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 110 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 111 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 112 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 113 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 114 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 115 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 116 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 117 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 118 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 119 3S 0.00013 0.00038 0.00102 0.00002 0.00081 120 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 121 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 122 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 123 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 124 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 125 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 126 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 127 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0.27163 122 3PZ 0.27918 123 4XX 0.00595 124 4YY -0.00232 125 4ZZ -0.00199 126 4XY 0.00707 127 4XZ 0.00963 128 4YZ 0.00715 129 13 C 1S 1.99295 130 2S 0.68124 131 2PX 0.68961 132 2PY 0.72281 133 2PZ 0.68573 134 3S 0.59377 135 3PX 0.22731 136 3PY 0.29307 137 3PZ 0.23823 138 4XX -0.00487 139 4YY 0.01098 140 4ZZ -0.00444 141 4XY 0.00600 142 4XZ 0.01053 143 4YZ 0.00589 144 14 C 1S 1.99207 145 2S 0.70481 146 2PX 0.68837 147 2PY 0.76738 148 2PZ 0.60141 149 3S 0.52879 150 3PX 0.24977 151 3PY 0.19742 152 3PZ 0.37926 153 4XX 0.00056 154 4YY 0.00282 155 4ZZ -0.01856 156 4XY 0.01249 157 4XZ 0.00419 158 4YZ 0.00741 159 15 C 1S 1.99207 160 2S 0.70481 161 2PX 0.68837 162 2PY 0.76738 163 2PZ 0.60141 164 3S 0.52879 165 3PX 0.24977 166 3PY 0.19742 167 3PZ 0.37926 168 4XX 0.00056 169 4YY 0.00282 170 4ZZ -0.01856 171 4XY 0.01249 172 4XZ 0.00419 173 4YZ 0.00741 174 16 H 1S 0.53498 175 2S 0.33522 176 17 H 1S 0.53027 177 2S 0.31902 178 18 H 1S 0.53027 179 2S 0.31902 180 19 H 1S 0.53498 181 2S 0.33522 182 20 H 1S 0.53036 183 2S 0.33891 184 21 H 1S 0.53036 185 2S 0.33891 186 22 H 1S 0.53167 187 2S 0.32674 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641955 -0.057771 -0.057771 0.352791 0.005694 0.005694 2 C -0.057771 4.895961 0.330848 0.002013 0.375348 -0.036499 3 C -0.057771 0.330848 4.895961 0.002013 -0.036498 0.375348 4 H 0.352791 0.002013 0.002013 0.701774 -0.000608 -0.000608 5 H 0.005694 0.375348 -0.036498 -0.000608 0.615013 -0.006016 6 H 0.005694 -0.036499 0.375348 -0.000608 -0.006016 0.615013 7 H 0.373221 0.002829 0.002829 -0.073484 0.000248 0.000248 8 O 0.264207 -0.032036 0.227046 -0.053403 0.002697 -0.042461 9 O 0.264207 0.227046 -0.032037 -0.053403 -0.042461 0.002697 10 C 0.001077 0.347119 -0.048200 0.002674 -0.063394 0.003266 11 C 0.000602 -0.025786 -0.024581 -0.001133 0.006121 0.000110 12 C 0.000602 -0.024581 -0.025786 -0.001133 0.000110 0.006121 13 C 0.001077 -0.048200 0.347119 0.002674 0.003266 -0.063394 14 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 15 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 16 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 17 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 18 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 19 H -0.000360 0.005516 -0.036973 0.000073 -0.000168 -0.004994 20 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 21 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 22 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 23 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 7 8 9 10 11 12 1 C 0.373221 0.264207 0.264207 0.001077 0.000602 0.000602 2 C 0.002829 -0.032036 0.227046 0.347119 -0.025786 -0.024581 3 C 0.002829 0.227046 -0.032037 -0.048200 -0.024581 -0.025786 4 H -0.073484 -0.053403 -0.053403 0.002674 -0.001133 -0.001133 5 H 0.000248 0.002697 -0.042461 -0.063394 0.006121 0.000110 6 H 0.000248 -0.042461 0.002697 0.003266 0.000110 0.006121 7 H 0.617900 -0.033602 -0.033602 -0.000426 0.000148 0.000148 8 O -0.033602 8.257476 -0.048505 -0.001098 0.000883 -0.001635 9 O -0.033602 -0.048505 8.257475 -0.045178 -0.001634 0.000883 10 C -0.000426 -0.001098 -0.045178 5.070546 0.345633 -0.039856 11 C 0.000148 0.000883 -0.001634 0.345633 5.086299 0.357693 12 C 0.000148 -0.001635 0.000883 -0.039856 0.357693 5.086299 13 C -0.000426 -0.045178 -0.001098 0.009582 -0.039856 0.345633 14 C 0.000015 0.002474 0.000846 -0.051475 -0.033367 -0.025714 15 C 0.000015 0.000846 0.002474 0.345818 -0.025714 -0.033367 16 H -0.000002 -0.000074 0.000839 0.370090 -0.040577 0.005162 17 H 0.000119 -0.000390 0.009464 -0.033509 0.362107 -0.032808 18 H 0.000119 0.009464 -0.000390 0.001503 -0.032808 0.362107 19 H -0.000002 0.000839 -0.000074 -0.000011 0.005162 -0.040577 20 H 0.000000 -0.000051 0.000003 0.005506 -0.000176 0.003483 21 H 0.000000 0.000003 -0.000051 -0.041981 0.003483 -0.000176 22 H -0.000002 -0.000019 0.000158 -0.030500 0.368588 -0.030335 23 H -0.000002 0.000158 -0.000019 0.001613 -0.030335 0.368588 13 14 15 16 17 18 1 C 0.001077 -0.000127 -0.000127 -0.000360 -0.000480 -0.000480 2 C -0.048200 -0.017402 -0.033693 -0.036973 -0.009895 0.002526 3 C 0.347119 -0.033693 -0.017402 0.005517 0.002526 -0.009895 4 H 0.002674 -0.000110 -0.000110 0.000073 0.000190 0.000190 5 H 0.003266 0.001584 0.002431 -0.004994 0.000255 -0.000040 6 H -0.063394 0.002431 0.001584 -0.000168 -0.000040 0.000255 7 H -0.000426 0.000015 0.000015 -0.000002 0.000119 0.000119 8 O -0.045178 0.002474 0.000846 -0.000074 -0.000390 0.009464 9 O -0.001098 0.000846 0.002474 0.000839 0.009464 -0.000390 10 C 0.009582 -0.051475 0.345818 0.370090 -0.033509 0.001503 11 C -0.039856 -0.033367 -0.025714 -0.040577 0.362107 -0.032808 12 C 0.345633 -0.025714 -0.033367 0.005162 -0.032808 0.362107 13 C 5.070545 0.345818 -0.051475 -0.000011 0.001503 -0.033509 14 C 0.345818 4.978393 0.654523 0.006776 0.000880 0.005132 15 C -0.051475 0.654523 4.978394 -0.035311 0.005132 0.000880 16 H -0.000011 0.006776 -0.035311 0.610101 -0.001200 -0.000134 17 H 0.001503 0.000880 0.005132 -0.001200 0.587261 -0.009996 18 H -0.033509 0.005132 0.000880 -0.000134 -0.009996 0.587260 19 H 0.370090 -0.035311 0.006776 0.000000 -0.000134 -0.001200 20 H -0.041981 0.366283 -0.047069 -0.000131 0.000019 -0.000181 21 H 0.005506 -0.047069 0.366283 -0.005881 -0.000181 0.000019 22 H 0.001613 0.002125 -0.004798 -0.002393 -0.035696 0.004162 23 H -0.030500 -0.004798 0.002125 -0.000145 0.004162 -0.035696 19 20 21 22 23 1 C -0.000360 0.000001 0.000001 0.000015 0.000015 2 C 0.005516 0.000008 0.002220 0.004510 0.000201 3 C -0.036973 0.002220 0.000008 0.000201 0.004510 4 H 0.000073 0.000000 0.000000 0.000022 0.000022 5 H -0.000168 0.000010 0.000333 -0.000159 0.000008 6 H -0.004994 0.000333 0.000010 0.000008 -0.000159 7 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000839 -0.000051 0.000003 -0.000019 0.000158 9 O -0.000074 0.000003 -0.000051 0.000158 -0.000019 10 C -0.000011 0.005506 -0.041981 -0.030500 0.001613 11 C 0.005162 -0.000176 0.003483 0.368588 -0.030335 12 C -0.040577 0.003483 -0.000176 -0.030335 0.368588 13 C 0.370090 -0.041981 0.005506 0.001613 -0.030500 14 C -0.035311 0.366283 -0.047069 0.002125 -0.004798 15 C 0.006776 -0.047069 0.366283 -0.004798 0.002125 16 H 0.000000 -0.000131 -0.005881 -0.002393 -0.000145 17 H -0.000134 0.000019 -0.000181 -0.035696 0.004162 18 H -0.001200 -0.000181 0.000019 0.004162 -0.035696 19 H 0.610101 -0.005881 -0.000131 -0.000145 -0.002393 20 H -0.005881 0.592961 -0.006582 -0.000003 0.000493 21 H -0.000131 -0.006582 0.592961 0.000493 -0.000003 22 H -0.000145 -0.000003 0.000493 0.591211 -0.010652 23 H -0.002393 0.000493 -0.000003 -0.010652 0.591211 Mulliken charges: 1 1 C 0.206318 2 C 0.126690 3 C 0.126689 4 H 0.119483 5 H 0.141224 6 H 0.141224 7 H 0.143707 8 O -0.507640 9 O -0.507639 10 C -0.148797 11 C -0.280859 12 C -0.280859 13 C -0.148797 14 C -0.118214 15 C -0.118214 16 H 0.129801 17 H 0.150712 18 H 0.150713 19 H 0.129801 20 H 0.130734 21 H 0.130734 22 H 0.141595 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469508 2 C 0.267914 3 C 0.267913 8 O -0.507640 9 O -0.507639 10 C -0.018997 11 C 0.011448 12 C 0.011448 13 C -0.018996 14 C 0.012520 15 C 0.012520 APT charges: 1 1 C 0.841425 2 C 0.439910 3 C 0.439909 4 H -0.105722 5 H -0.066554 6 H -0.066554 7 H -0.075996 8 O -0.690651 9 O -0.690652 10 C 0.045597 11 C 0.072401 12 C 0.072401 13 C 0.045597 14 C -0.029106 15 C -0.029106 16 H -0.046242 17 H -0.023014 18 H -0.023014 19 H -0.046242 20 H 0.006838 21 H 0.006838 22 H -0.039032 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659706 2 C 0.373356 3 C 0.373355 8 O -0.690651 9 O -0.690652 10 C -0.000645 11 C 0.010355 12 C 0.010355 13 C -0.000645 14 C -0.022267 15 C -0.022267 Electronic spatial extent (au): = 1323.8344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3782 XY= 0.0000 XZ= 2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0001 ZZZ= -2.8509 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= 5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6995 YYYY= -446.1388 ZZZZ= -383.2096 XXXY= -0.0002 XXXZ= 18.3449 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7472 ZZZY= 0.0001 XXYY= -234.1629 XXZZ= -209.6006 YYZZ= -135.7998 XXYZ= 0.0000 YYXZ= 4.0964 ZZXY= 0.0000 N-N= 6.768656540896D+02 E-N=-2.518923535830D+03 KE= 4.960157541159D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369835 15 O -0.752367 1.586303 16 O -0.749561 1.504888 17 O -0.741182 1.507947 18 O -0.641570 1.710409 19 O -0.618471 1.581079 20 O -0.592238 1.505133 21 O -0.587800 1.480902 22 O -0.527941 1.019409 23 O -0.509544 1.090735 24 O -0.497700 1.537380 25 O -0.485262 1.473037 26 O -0.448347 1.147905 27 O -0.437966 1.530514 28 O -0.433316 1.390979 29 O -0.405295 1.380809 30 O -0.405045 1.341059 31 O -0.394953 1.177173 32 O -0.386049 1.201123 33 O -0.376010 1.489383 34 O -0.351924 1.595989 35 O -0.335970 2.232442 36 O -0.323677 1.652633 37 O -0.307107 1.458538 38 O -0.299960 1.564022 39 O -0.262197 2.081961 40 O -0.261260 1.597116 41 O -0.237733 1.751482 42 V 0.012002 1.420131 43 V 0.081308 0.928627 44 V 0.101526 1.057213 45 V 0.109085 0.991368 46 V 0.130885 1.874990 47 V 0.135917 1.155884 48 V 0.140623 1.546498 49 V 0.144995 1.066050 50 V 0.154699 1.194881 51 V 0.171915 1.351367 52 V 0.173280 1.563145 53 V 0.176102 1.276543 54 V 0.202035 1.723157 55 V 0.205304 1.205822 56 V 0.210668 1.601299 57 V 0.220242 1.666773 58 V 0.223650 1.690850 59 V 0.227628 1.186330 60 V 0.239907 1.564302 61 V 0.246740 1.897556 62 V 0.255221 1.660876 63 V 0.280589 1.671451 64 V 0.317101 2.495770 65 V 0.345306 1.893905 66 V 0.398421 2.188047 67 V 0.422393 2.115097 68 V 0.487671 1.683457 69 V 0.500292 1.874939 70 V 0.516240 1.797123 71 V 0.538634 1.935774 72 V 0.552037 2.649902 73 V 0.555048 2.022797 74 V 0.564200 2.301609 75 V 0.595793 2.315349 76 V 0.595977 2.435890 77 V 0.611269 2.342556 78 V 0.622506 2.207575 79 V 0.635243 2.521468 80 V 0.640670 2.283229 81 V 0.667167 2.358607 82 V 0.675206 2.460639 83 V 0.678651 2.701704 84 V 0.710875 2.371457 85 V 0.711420 2.257597 86 V 0.768235 2.206777 87 V 0.784682 2.153935 88 V 0.807886 2.693035 89 V 0.810953 2.249282 90 V 0.825025 2.395167 91 V 0.831579 2.609389 92 V 0.845349 2.784529 93 V 0.848272 2.792894 94 V 0.852545 2.492551 95 V 0.864612 2.688585 96 V 0.867537 2.607175 97 V 0.880281 2.586373 98 V 0.898999 2.533278 99 V 0.916035 2.689556 100 V 0.920730 2.403198 101 V 0.933701 2.518120 102 V 0.940886 2.862074 103 V 0.948590 2.797676 104 V 0.963654 2.540203 105 V 1.026816 2.599999 106 V 1.032061 2.802286 107 V 1.087935 2.312703 108 V 1.106555 2.872508 109 V 1.112238 3.112450 110 V 1.160043 2.386181 111 V 1.174798 2.557188 112 V 1.198250 2.562497 113 V 1.213514 2.288466 114 V 1.256044 2.482526 115 V 1.304696 2.609000 116 V 1.330205 2.550711 117 V 1.373046 2.938982 118 V 1.392210 2.868398 119 V 1.485247 2.626410 120 V 1.488908 2.678646 121 V 1.532448 2.725645 122 V 1.583310 2.743492 123 V 1.608989 2.758651 124 V 1.626649 2.900464 125 V 1.638736 2.834854 126 V 1.671437 2.897484 127 V 1.699202 2.985531 128 V 1.712289 3.009338 129 V 1.743277 2.988648 130 V 1.766140 3.038858 131 V 1.771463 3.106027 132 V 1.781177 3.047475 133 V 1.835458 3.347782 134 V 1.837236 3.057166 135 V 1.871273 3.326273 136 V 1.905990 3.274543 137 V 1.925470 3.387369 138 V 1.932739 3.290499 139 V 1.997075 3.525035 140 V 2.011354 3.877106 141 V 2.014800 3.693341 142 V 2.021780 3.390634 143 V 2.051479 3.637660 144 V 2.056794 3.502435 145 V 2.072631 3.515842 146 V 2.096431 3.527809 147 V 2.124971 3.542138 148 V 2.129599 3.629493 149 V 2.187376 3.452651 150 V 2.210562 3.741695 151 V 2.216173 3.873997 152 V 2.244079 3.806093 153 V 2.263053 3.674895 154 V 2.310623 3.759555 155 V 2.366546 3.767903 156 V 2.373209 3.814511 157 V 2.391223 3.785328 158 V 2.412340 3.733829 159 V 2.441152 4.009331 160 V 2.463038 3.895623 161 V 2.468377 3.929083 162 V 2.488342 3.944736 163 V 2.544565 3.988168 164 V 2.572871 4.036100 165 V 2.623862 4.313218 166 V 2.669988 4.162926 167 V 2.676460 4.200251 168 V 2.695468 4.183632 169 V 2.706656 4.236230 170 V 2.726967 4.238464 171 V 2.777132 4.474560 172 V 2.821759 4.340500 173 V 2.825684 4.374269 174 V 2.868959 4.647947 175 V 2.898675 4.626149 176 V 2.926765 4.663683 177 V 2.990731 4.591584 178 V 3.155964 5.126547 179 V 4.018679 10.853993 180 V 4.174556 10.154315 181 V 4.213952 10.609875 182 V 4.268067 10.215038 183 V 4.274130 10.388663 184 V 4.414552 10.638108 185 V 4.428031 10.558993 186 V 4.560056 10.554801 187 V 4.564673 10.637071 188 V 4.712800 11.132467 189 V 5.031568 12.107954 Total kinetic energy from orbitals= 4.960157541159D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.202 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 --- -9.0988 -1.7730 -0.0008 0.0001 0.0003 6.7223 Low frequencies --- 109.2888 159.5323 236.6429 Diagonal vibrational polarizability: 12.0989661 3.4683338 9.7987051 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 -- 109.2870 159.5303 236.6422 Red. masses -- 5.2671 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8250 4.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 5 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 8 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 9 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 10 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 11 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 12 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 14 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 15 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 17 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 18 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 19 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 20 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 21 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 22 1 0.14 -0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 23 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 4 5 6 A A A Frequencies -- 250.4038 349.9550 366.8586 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 2 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 4 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 5 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 6 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 8 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 9 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 10 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 11 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 12 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 13 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 14 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 15 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 16 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 17 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 18 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 19 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 20 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 21 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 22 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 23 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 7 8 9 A A A Frequencies -- 397.2781 489.1136 584.4449 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9165 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.06 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 -0.09 0.03 0.00 3 6 -0.09 0.09 0.04 0.02 0.00 0.11 0.09 0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 5 1 0.18 0.07 -0.06 0.03 -0.03 0.10 -0.10 0.04 0.00 6 1 -0.18 0.07 0.06 0.03 0.03 0.10 0.10 0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 0.04 0.00 8 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 0.06 -0.10 0.05 9 8 0.08 0.09 0.04 0.17 -0.01 -0.04 -0.06 -0.10 -0.05 10 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 -0.19 0.09 -0.02 11 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 -0.03 -0.09 -0.03 12 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 0.03 -0.09 0.03 13 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 0.19 0.09 0.02 14 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 0.09 0.13 0.18 15 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 -0.09 0.13 -0.18 16 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 -0.09 0.10 0.12 17 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 0.10 -0.10 -0.28 18 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 -0.10 -0.10 0.28 19 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 0.09 0.10 -0.12 20 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 0.13 -0.04 0.35 21 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 -0.13 -0.04 -0.35 22 1 0.02 -0.09 -0.15 0.23 0.03 0.24 0.14 -0.10 0.23 23 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 -0.14 -0.10 -0.23 10 11 12 A A A Frequencies -- 621.1121 638.8541 717.0265 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 2 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 3 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 4 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 5 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 6 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 7 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 8 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 9 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 10 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 11 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 12 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 13 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 14 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 15 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 16 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 17 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 18 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 19 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 20 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 21 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 22 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 23 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 13 14 15 A A A Frequencies -- 744.0007 793.4614 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2185 5.1108 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 3 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 4 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 7 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 8 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 9 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 10 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 11 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 12 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 13 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 14 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 15 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 16 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 17 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 18 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 19 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 20 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 21 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 22 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 23 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 16 17 18 A A A Frequencies -- 832.7678 835.2478 870.3121 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4253 4.5304 7.1571 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 -0.03 0.00 -0.02 2 6 -0.02 0.00 0.03 -0.06 0.06 0.09 0.02 -0.10 0.06 3 6 -0.02 0.00 0.03 0.06 0.06 -0.09 0.02 0.10 0.06 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.03 5 1 0.01 -0.08 0.00 -0.15 0.24 0.17 0.01 -0.28 -0.02 6 1 0.01 0.08 0.00 0.15 0.24 -0.17 0.01 0.28 -0.02 7 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 8 8 0.01 0.00 0.00 0.03 -0.04 0.03 -0.02 -0.02 -0.01 9 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 -0.02 0.02 -0.01 10 6 0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 0.02 -0.10 11 6 0.10 0.05 0.04 -0.02 0.01 -0.18 -0.03 0.13 0.08 12 6 0.10 -0.05 0.04 0.02 0.01 0.18 -0.03 -0.13 0.08 13 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 -0.02 -0.10 14 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 -0.03 0.00 0.03 15 6 -0.06 0.01 -0.04 0.06 0.03 0.04 -0.03 0.00 0.03 16 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 0.19 0.02 -0.38 17 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 0.11 -0.03 -0.05 18 1 -0.19 -0.34 0.34 0.01 0.16 0.32 0.11 0.03 -0.05 19 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 0.19 -0.02 -0.38 20 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 0.07 0.01 -0.19 21 1 -0.07 0.01 -0.02 0.14 0.20 0.13 0.07 -0.01 -0.19 22 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 0.10 0.31 0.15 23 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 0.10 -0.31 0.15 19 20 21 A A A Frequencies -- 952.4260 962.5375 964.1268 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9530 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.02 0.01 0.02 3 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.02 0.01 -0.02 4 1 0.00 0.07 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 5 1 0.07 0.18 0.19 0.02 -0.02 -0.01 -0.04 0.05 0.03 6 1 -0.07 0.18 -0.19 0.02 0.02 -0.01 0.04 0.05 -0.03 7 1 0.00 0.26 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 9 8 0.01 -0.07 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 10 6 0.08 0.04 -0.02 0.13 0.11 0.05 0.03 -0.01 0.01 11 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.01 0.04 0.01 -0.02 12 6 -0.05 -0.01 0.02 -0.01 0.08 -0.01 -0.04 0.01 0.02 13 6 -0.08 0.04 0.02 0.13 -0.11 0.05 -0.03 -0.01 -0.01 14 6 0.07 -0.02 0.08 -0.14 -0.04 -0.07 0.09 0.00 -0.07 15 6 -0.07 -0.02 -0.08 -0.14 0.04 -0.07 -0.09 0.00 0.07 16 1 0.25 0.05 -0.02 0.41 0.12 0.24 0.10 0.00 0.05 17 1 -0.03 -0.06 0.18 0.06 -0.37 0.10 -0.03 0.01 0.12 18 1 0.03 -0.06 -0.18 0.06 0.37 0.10 0.03 0.01 -0.12 19 1 -0.25 0.05 0.02 0.41 -0.12 0.24 -0.10 0.00 -0.05 20 1 0.35 -0.22 -0.19 -0.14 -0.05 -0.10 -0.20 -0.08 0.62 21 1 -0.35 -0.22 0.19 -0.14 0.05 -0.10 0.20 -0.08 -0.62 22 1 -0.04 0.00 -0.17 0.09 0.07 0.04 -0.05 0.02 -0.15 23 1 0.04 0.00 0.17 0.09 -0.07 0.04 0.05 0.02 0.15 22 23 24 A A A Frequencies -- 987.5949 999.4952 1025.1740 Red. masses -- 2.7322 4.8962 4.5442 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0454 16.5732 10.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 3 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 4 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 7 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 9 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 10 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 11 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 12 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 13 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 14 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 15 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 16 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 17 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 18 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 19 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 20 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 21 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 22 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 23 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 25 26 27 A A A Frequencies -- 1029.8083 1052.1469 1066.6833 Red. masses -- 2.4747 2.1470 3.1887 Frc consts -- 1.5463 1.4003 2.1376 IR Inten -- 8.0652 1.0818 11.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 2 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 0.16 0.05 0.07 3 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 -0.16 0.05 -0.07 4 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 5 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 6 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 7 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 8 8 0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 0.05 0.07 9 8 0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 0.05 -0.07 10 6 0.08 -0.05 0.07 0.01 0.05 0.16 0.10 0.00 -0.02 11 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 12 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 0.12 0.00 -0.01 13 6 0.08 0.05 0.07 -0.01 0.05 -0.16 -0.10 0.00 0.02 14 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 15 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 16 1 0.04 -0.04 0.00 0.02 0.06 0.54 0.35 0.01 -0.01 17 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 18 1 0.03 -0.15 -0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 19 1 0.04 0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.01 20 1 0.06 -0.20 0.06 0.10 -0.18 0.05 0.09 -0.17 0.10 21 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 -0.09 -0.17 -0.10 22 1 0.01 0.36 -0.14 0.01 0.12 -0.09 0.12 0.06 0.33 23 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5893 1117.5084 1138.1843 Red. masses -- 2.8447 2.7906 2.1696 Frc consts -- 2.0008 2.0533 1.6560 IR Inten -- 24.3505 12.6072 130.2135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 2 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 3 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 4 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 5 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 6 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 7 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 8 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 9 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 10 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 11 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 12 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 13 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 14 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 15 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 16 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 17 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 18 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 19 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 20 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 21 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 22 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 23 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0915 1169.3503 1191.2082 Red. masses -- 1.2977 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6733 IR Inten -- 26.5630 8.3637 111.0626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 2 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 3 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 4 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 5 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 6 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 7 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.37 0.00 0.62 8 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 9 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 10 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 11 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 15 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 16 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 17 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.04 18 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.04 19 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 20 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 21 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 22 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 23 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 34 35 36 A A A Frequencies -- 1208.3875 1219.2505 1268.6876 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3840 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 0.06 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 5 1 -0.06 0.05 0.02 -0.02 0.07 0.03 0.05 0.15 0.03 6 1 -0.06 -0.05 0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 7 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 8 8 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 10 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 13 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 14 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 16 1 -0.20 -0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 17 1 0.02 -0.40 0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 18 1 0.02 0.40 0.34 0.00 0.00 -0.01 0.04 0.40 0.13 19 1 -0.20 0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 0.06 20 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 21 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 22 1 0.01 0.02 -0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 23 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 37 38 39 A A A Frequencies -- 1289.1728 1303.4475 1326.1227 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0150 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 3 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 5 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 6 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 8 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 9 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 10 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 11 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 12 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 13 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 14 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 15 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 16 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 17 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 18 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 19 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 20 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 21 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 22 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 23 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 40 41 42 A A A Frequencies -- 1338.2127 1348.1789 1372.8902 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 3 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 5 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 6 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 7 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 8 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 9 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 10 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 11 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 13 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 14 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 15 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 16 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 17 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 18 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 19 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 20 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 21 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 22 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 23 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 43 44 45 A A A Frequencies -- 1379.6273 1394.4749 1397.2922 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2760 0.2828 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 3 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 7 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 8 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 9 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 10 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 11 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 12 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 13 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 14 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 15 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 16 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 17 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 18 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 19 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 20 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 21 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 22 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 23 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 46 47 48 A A A Frequencies -- 1410.5453 1458.1070 1523.1323 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5757 9.2595 1.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 5 1 0.35 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 6 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 12 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 13 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 14 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 17 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 18 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 19 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 0.01 0.01 20 1 0.20 -0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 21 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 22 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 23 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 49 50 51 A A A Frequencies -- 1540.9183 1590.6000 1688.6093 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4806 4.9336 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 4 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 7 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 11 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 12 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 16 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 17 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 18 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 22 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 23 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2982.3713 3066.3932 3068.2012 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0785 IR Inten -- 101.8287 16.5066 90.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 5 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 6 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 7 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 17 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 23 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 55 56 57 A A A Frequencies -- 3073.4842 3076.0752 3087.0862 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7486 33.6969 75.0431 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 0.01 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 6 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 7 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 12 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 13 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 17 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 18 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 19 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 23 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 58 59 60 A A A Frequencies -- 3095.8766 3099.6191 3100.3875 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2308 0.1993 5.4649 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 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 6 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 17 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 18 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 19 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 20 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 21 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 22 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 23 1 0.05 0.02 -0.03 -0.37 -0.17 0.26 -0.09 -0.04 0.06 61 62 63 A A A Frequencies -- 3119.0333 3183.2203 3205.5109 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4656 8.3750 31.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 15 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 17 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 20 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 21 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 22 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.17 0.26 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204421528.159221667.70075 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.6 (Joules/Mol) 125.67724 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.53 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.33 1384.88 1387.16 1420.93 1438.05 1474.99 1481.66 1513.80 1534.72 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.23 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.03 2288.52 2429.53 4290.96 4411.85 4414.45 4422.05 4425.78 4441.62 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849055D-77 -77.071064 -177.462684 Total V=0 0.112430D+16 15.050880 34.655933 Vib (Bot) 0.212775D-90 -90.672079 -208.780178 Vib (Bot) 1 0.187436D+01 0.272852 0.628265 Vib (Bot) 2 0.126744D+01 0.102927 0.236997 Vib (Bot) 3 0.829857D+00 -0.080997 -0.186502 Vib (Bot) 4 0.779279D+00 -0.108307 -0.249386 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698509 Vib (Bot) 7 0.449536D+00 -0.347236 -0.799540 Vib (Bot) 8 0.339255D+00 -0.469474 -1.081004 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348736 Vib (V=0) 0.281751D+02 1.449866 3.338439 Vib (V=0) 1 0.243990D+01 0.387372 0.891957 Vib (V=0) 2 0.186250D+01 0.270096 0.621918 Vib (V=0) 3 0.146885D+01 0.166976 0.384477 Vib (V=0) 4 0.142589D+01 0.154087 0.354797 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227536 0.000000225 0.000213801 2 6 -0.000050443 -0.000086982 -0.000018584 3 6 -0.000050507 0.000087064 -0.000018469 4 1 0.000058400 -0.000000100 -0.000118153 5 1 -0.000019308 0.000013693 0.000027753 6 1 -0.000019244 -0.000013593 0.000027809 7 1 0.000094889 0.000000042 -0.000027134 8 8 0.000068495 0.000088378 -0.000086553 9 8 0.000068647 -0.000088687 -0.000086231 10 6 0.000070252 0.000032957 -0.000027564 11 6 0.000003639 0.000059520 0.000021867 12 6 0.000003688 -0.000059514 0.000021725 13 6 0.000070319 -0.000033050 -0.000027415 14 6 -0.000068081 0.000045964 0.000039184 15 6 -0.000068092 -0.000045961 0.000039222 16 1 0.000000000 0.000012967 0.000003803 17 1 0.000043281 -0.000008964 -0.000010484 18 1 0.000043270 0.000008984 -0.000010428 19 1 -0.000000022 -0.000012961 0.000003772 20 1 -0.000000894 0.000009031 -0.000004490 21 1 -0.000000889 -0.000009039 -0.000004480 22 1 -0.000009925 -0.000010677 0.000020508 23 1 -0.000009941 0.000010704 0.000020540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227536 RMS 0.000058030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110860 RMS 0.000024809 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 --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32070 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055903 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08390 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R2 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R14 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R15 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R19 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R22 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R23 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R24 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R25 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 A1 1.90872 0.00006 0.00000 0.00087 0.00087 1.90958 A2 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A3 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A4 1.90358 -0.00001 0.00000 -0.00017 -0.00016 1.90341 A5 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A6 1.89055 0.00000 0.00000 -0.00028 -0.00028 1.89027 A7 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A9 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86953 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A11 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98783 0.00001 0.00000 0.00043 0.00043 1.98825 A13 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A15 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A16 1.86953 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A17 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A18 1.98782 0.00001 0.00000 0.00043 0.00043 1.98825 A19 1.90431 -0.00002 0.00000 -0.00030 -0.00031 1.90401 A20 1.90431 -0.00002 0.00000 -0.00030 -0.00031 1.90401 A21 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A22 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A23 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A24 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A25 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A26 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.90258 -0.00001 0.00000 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0002051,0.00000994,-0.00001070,-0.00002054\\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 1 hours 13 minutes 41.8 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 13:15:03 2017.