Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343585/Gau-18848.inp" -scrdir="/scratch/7343585/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18853. 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: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts43.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.96332 1.76073 -0.8245 1 1.12468 1.10703 -1.68444 1 0.14611 2.45162 -1.05684 1 1.87089 2.34818 -0.65561 6 0.62937 0.96282 0.43077 1 0.44653 1.64058 1.274 6 -0.57672 0.0179 0.34736 1 -0.66381 -0.52293 1.29809 6 -1.88959 0.72275 0.00051 1 -1.84243 1.07219 -1.03838 1 -1.96982 1.61937 0.63023 6 -3.12175 -0.16821 0.19941 1 -3.22227 -0.47752 1.24698 1 -4.03424 0.36976 -0.08064 1 -3.05924 -1.07163 -0.41552 8 1.80866 0.23566 0.92446 8 2.3322 -0.5903 -0.056 1 1.51371 -1.43993 -0.16747 8 -0.38718 -1.00358 -0.68351 8 0.45409 -2.00087 -0.21891 Add virtual bond connecting atoms H18 and O17 Dist= 2.24D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5244 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0972 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5344 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.53 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4636 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5335 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3848 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.185 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.385 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7127 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6817 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5571 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2414 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9658 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6091 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2443 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.7276 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.0713 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9294 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.4309 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.122 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.591 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.7725 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4874 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8178 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.0556 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.8425 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.9369 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.982 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1053 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6175 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0245 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9474 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.183 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5335 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.1471 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8329 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9992 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0106 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1226 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.4807 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.6344 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.1791 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.3647 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.5551 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.3327 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 71.0251 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.8558 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 64.3666 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -168.2755 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.0239 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -176.7537 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -49.3959 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 177.1026 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.9876 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 60.6151 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -58.9632 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 64.9466 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -175.4507 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 49.2814 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 173.1912 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -67.2061 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -56.2804 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -172.8944 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 74.5995 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 69.0665 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -46.3523 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -168.2521 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -168.2377 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 76.3434 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -45.5564 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -53.6891 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -169.1079 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 68.9923 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 78.2003 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -39.8225 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -157.6035 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.4729 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.8002 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.8735 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.4525 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -56.7256 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 63.2011 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.318 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 60.4089 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.6644 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -69.6862 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 36.6208 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 29.2944 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -69.8423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963318 1.760734 -0.824502 2 1 0 1.124685 1.107035 -1.684440 3 1 0 0.146106 2.451616 -1.056843 4 1 0 1.870891 2.348175 -0.655608 5 6 0 0.629369 0.962820 0.430772 6 1 0 0.446525 1.640575 1.274002 7 6 0 -0.576716 0.017895 0.347355 8 1 0 -0.663806 -0.522929 1.298088 9 6 0 -1.889592 0.722750 0.000508 10 1 0 -1.842430 1.072189 -1.038381 11 1 0 -1.969819 1.619370 0.630233 12 6 0 -3.121749 -0.168205 0.199411 13 1 0 -3.222271 -0.477523 1.246976 14 1 0 -4.034242 0.369756 -0.080642 15 1 0 -3.059242 -1.071631 -0.415522 16 8 0 1.808655 0.235663 0.924464 17 8 0 2.332196 -0.590295 -0.056002 18 1 0 1.513707 -1.439930 -0.167467 19 8 0 -0.387175 -1.003580 -0.683508 20 8 0 0.454089 -2.000872 -0.218911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092179 0.000000 3 H 1.095051 1.777468 0.000000 4 H 1.094212 1.776442 1.773858 0.000000 5 C 1.524435 2.177213 2.159411 2.154253 0.000000 6 H 2.164540 3.081711 2.486137 2.500582 1.097188 7 C 2.604312 2.865167 2.901248 3.525184 1.534432 8 H 3.516822 3.840697 3.879378 4.299402 2.152206 9 C 3.145973 3.474563 2.872462 4.148943 2.566695 10 H 2.896905 3.036837 2.420214 3.945049 2.877527 11 H 3.277122 3.898224 2.831254 4.115288 2.688237 12 C 4.632168 4.817399 4.372701 5.655942 3.924746 13 H 5.178800 5.477230 5.023286 6.127373 4.192363 14 H 5.240587 5.452548 4.770998 6.254224 4.728904 15 H 4.936653 4.884873 4.806123 6.004908 4.296633 16 O 2.469680 2.834340 3.405891 2.638789 1.470784 17 O 2.826970 2.644016 3.877357 3.034293 2.355575 18 H 3.313438 2.989912 4.219651 3.836092 2.629287 19 O 3.079796 2.782495 3.515985 4.041522 2.478247 20 O 3.843922 3.500937 4.541105 4.594806 3.039125 6 7 8 9 10 6 H 0.000000 7 C 2.130443 0.000000 8 H 2.431906 1.097255 0.000000 9 C 2.814539 1.529956 2.176690 0.000000 10 H 3.302952 2.152634 3.064742 1.097097 0.000000 11 H 2.500721 2.141373 2.596372 1.098598 1.760655 12 C 4.142344 2.556113 2.715585 1.533484 2.169646 13 H 4.236406 2.837907 2.559378 2.184118 3.086815 14 H 4.850496 3.501639 3.749350 2.175020 2.492933 15 H 4.743517 2.816378 2.995938 2.181964 2.542548 16 O 1.987801 2.463833 2.613067 3.842913 4.228825 17 O 3.209587 2.999060 3.288484 4.421626 4.599611 18 H 3.564579 2.600031 2.780343 4.035820 4.281692 19 O 3.393885 1.463563 2.057735 2.388587 2.559789 20 O 3.935604 2.336372 2.394847 3.599875 3.922911 11 12 13 14 15 11 H 0.000000 12 C 2.169787 0.000000 13 H 2.519121 1.096893 0.000000 14 H 2.515695 1.095662 1.771933 0.000000 15 H 3.085763 1.094636 1.772976 1.772108 0.000000 16 O 4.034611 4.999769 5.091450 5.930233 5.215458 17 O 4.884759 5.476213 5.706362 6.438465 5.424808 18 H 4.704317 4.820719 5.035510 5.836286 4.594457 19 O 3.333248 2.992539 3.470054 3.943425 2.686334 20 O 4.438753 4.039837 4.240877 5.077806 3.639456 16 17 18 19 20 16 O 0.000000 17 O 1.384780 0.000000 18 H 2.021613 1.185001 0.000000 19 O 2.990479 2.821267 2.017437 0.000000 20 O 2.853812 2.354475 1.200039 1.384979 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963318 1.760734 -0.824502 2 1 0 1.124685 1.107035 -1.684440 3 1 0 0.146106 2.451616 -1.056843 4 1 0 1.870891 2.348175 -0.655608 5 6 0 0.629369 0.962820 0.430772 6 1 0 0.446525 1.640575 1.274002 7 6 0 -0.576716 0.017895 0.347355 8 1 0 -0.663806 -0.522929 1.298088 9 6 0 -1.889592 0.722750 0.000508 10 1 0 -1.842430 1.072189 -1.038381 11 1 0 -1.969819 1.619370 0.630233 12 6 0 -3.121749 -0.168205 0.199411 13 1 0 -3.222271 -0.477523 1.246976 14 1 0 -4.034242 0.369756 -0.080642 15 1 0 -3.059242 -1.071631 -0.415522 16 8 0 1.808655 0.235663 0.924464 17 8 0 2.332196 -0.590295 -0.056002 18 1 0 1.513707 -1.439930 -0.167467 19 8 0 -0.387175 -1.003580 -0.683508 20 8 0 0.454089 -2.000872 -0.218911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4112149 1.2017268 0.9356775 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0571964618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 514.0449712147 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.829028270 A.U. after 22 cycles NFock= 22 Conv=0.71D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.73069724D+02 **** Warning!!: The largest beta MO coefficient is 0.74293412D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-01 8.98D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-03 1.59D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-04 2.53D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-06 3.20D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.03D-08 2.58D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-09 3.79D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-11 3.46D-07. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-13 2.81D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.51D-09. 14 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-14 6.25D-09. 7 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.36D-15 5.43D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 7.97D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.99D-15 4.78D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.09D-15 3.42D-09. 5 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.96D-15 3.78D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.87D-15 4.42D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.50D-15 3.39D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.99D-15 4.01D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.43D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 520 with 63 vectors. 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: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35052 -19.34980 -19.33165 -19.33082 -10.37025 Alpha occ. eigenvalues -- -10.36657 -10.31204 -10.29546 -10.29013 -1.27569 Alpha occ. eigenvalues -- -1.24997 -1.03358 -0.98128 -0.90244 -0.86344 Alpha occ. eigenvalues -- -0.80068 -0.73237 -0.68786 -0.66278 -0.61431 Alpha occ. eigenvalues -- -0.60449 -0.59358 -0.55714 -0.54873 -0.53772 Alpha occ. eigenvalues -- -0.52549 -0.50568 -0.48665 -0.47882 -0.47002 Alpha occ. eigenvalues -- -0.46159 -0.44639 -0.44073 -0.39123 -0.38764 Alpha occ. eigenvalues -- -0.37738 -0.36899 Alpha virt. eigenvalues -- 0.02454 0.03408 0.03562 0.04412 0.05392 Alpha virt. eigenvalues -- 0.05410 0.05928 0.06315 0.06440 0.07845 Alpha virt. eigenvalues -- 0.08111 0.09773 0.10175 0.10596 0.11015 Alpha virt. eigenvalues -- 0.11385 0.11481 0.12312 0.12559 0.12830 Alpha virt. eigenvalues -- 0.13028 0.13928 0.14283 0.14576 0.15049 Alpha virt. eigenvalues -- 0.15433 0.15527 0.16265 0.16706 0.17281 Alpha virt. eigenvalues -- 0.17679 0.19011 0.19359 0.19958 0.20659 Alpha virt. eigenvalues -- 0.21056 0.21519 0.21791 0.22198 0.23132 Alpha virt. eigenvalues -- 0.23361 0.23871 0.24309 0.24782 0.25040 Alpha virt. eigenvalues -- 0.25474 0.25937 0.26495 0.27070 0.27611 Alpha virt. eigenvalues -- 0.28030 0.28580 0.28750 0.30035 0.30881 Alpha virt. eigenvalues -- 0.31280 0.31563 0.32229 0.32796 0.32917 Alpha virt. eigenvalues -- 0.33081 0.34273 0.34998 0.35209 0.35667 Alpha virt. eigenvalues -- 0.36092 0.37009 0.37386 0.37391 0.37958 Alpha virt. eigenvalues -- 0.38324 0.38451 0.38847 0.39412 0.39996 Alpha virt. eigenvalues -- 0.40378 0.40858 0.41094 0.41550 0.42243 Alpha virt. eigenvalues -- 0.42484 0.43200 0.43527 0.43995 0.44446 Alpha virt. eigenvalues -- 0.45472 0.45750 0.46087 0.46333 0.47146 Alpha virt. eigenvalues -- 0.47354 0.48540 0.48601 0.49582 0.50397 Alpha virt. eigenvalues -- 0.50709 0.51221 0.51468 0.51800 0.52590 Alpha virt. eigenvalues -- 0.52734 0.53511 0.54609 0.54929 0.55230 Alpha virt. eigenvalues -- 0.55828 0.56482 0.57255 0.57549 0.57846 Alpha virt. eigenvalues -- 0.58499 0.58501 0.59608 0.60496 0.61107 Alpha virt. eigenvalues -- 0.61549 0.62068 0.62639 0.63513 0.64897 Alpha virt. eigenvalues -- 0.65083 0.66142 0.66679 0.67722 0.68466 Alpha virt. eigenvalues -- 0.69815 0.70514 0.71798 0.72092 0.73502 Alpha virt. eigenvalues -- 0.74299 0.74845 0.75902 0.75959 0.76415 Alpha virt. eigenvalues -- 0.77760 0.78005 0.78663 0.78985 0.79520 Alpha virt. eigenvalues -- 0.80398 0.81358 0.81723 0.82162 0.83491 Alpha virt. eigenvalues -- 0.83757 0.84816 0.85242 0.85730 0.86310 Alpha virt. eigenvalues -- 0.87345 0.87400 0.88676 0.89293 0.89392 Alpha virt. eigenvalues -- 0.89774 0.90933 0.91752 0.91779 0.92317 Alpha virt. eigenvalues -- 0.92985 0.93625 0.94315 0.94539 0.94945 Alpha virt. eigenvalues -- 0.95876 0.96559 0.97177 0.97684 0.98878 Alpha virt. eigenvalues -- 0.99175 0.99793 1.00290 1.00948 1.01295 Alpha virt. eigenvalues -- 1.02092 1.03319 1.03673 1.04124 1.05135 Alpha virt. eigenvalues -- 1.06129 1.06551 1.07458 1.07806 1.08577 Alpha virt. eigenvalues -- 1.09005 1.09336 1.09911 1.10291 1.11361 Alpha virt. eigenvalues -- 1.12361 1.12905 1.13321 1.14162 1.15678 Alpha virt. eigenvalues -- 1.16354 1.17043 1.17227 1.17980 1.19157 Alpha virt. eigenvalues -- 1.20381 1.20688 1.20886 1.21629 1.22097 Alpha virt. eigenvalues -- 1.23286 1.25159 1.25529 1.25963 1.26442 Alpha virt. eigenvalues -- 1.26855 1.27890 1.28289 1.29356 1.30048 Alpha virt. eigenvalues -- 1.30992 1.32470 1.32928 1.33181 1.33731 Alpha virt. eigenvalues -- 1.35598 1.36275 1.36714 1.38056 1.39104 Alpha virt. eigenvalues -- 1.39381 1.39717 1.41808 1.42290 1.42696 Alpha virt. eigenvalues -- 1.43258 1.44128 1.45612 1.46331 1.47106 Alpha virt. eigenvalues -- 1.48134 1.48544 1.49255 1.49943 1.50932 Alpha virt. eigenvalues -- 1.51323 1.51743 1.52148 1.53653 1.55263 Alpha virt. eigenvalues -- 1.55856 1.55954 1.56626 1.56953 1.57522 Alpha virt. eigenvalues -- 1.58097 1.58576 1.59764 1.61074 1.61436 Alpha virt. eigenvalues -- 1.61724 1.62108 1.62330 1.63005 1.64075 Alpha virt. eigenvalues -- 1.65746 1.66307 1.67152 1.68647 1.69120 Alpha virt. eigenvalues -- 1.69791 1.70368 1.71352 1.72019 1.72740 Alpha virt. eigenvalues -- 1.73755 1.74613 1.75560 1.76261 1.76824 Alpha virt. eigenvalues -- 1.77221 1.78316 1.79180 1.79513 1.80850 Alpha virt. eigenvalues -- 1.81515 1.82682 1.84116 1.84587 1.85115 Alpha virt. eigenvalues -- 1.85411 1.86202 1.86619 1.88385 1.89301 Alpha virt. eigenvalues -- 1.89508 1.90434 1.91445 1.92209 1.93735 Alpha virt. eigenvalues -- 1.94587 1.95713 1.97325 1.97929 1.98556 Alpha virt. eigenvalues -- 2.01093 2.02257 2.02679 2.03784 2.05376 Alpha virt. eigenvalues -- 2.05720 2.08443 2.09473 2.10154 2.10735 Alpha virt. eigenvalues -- 2.12168 2.12408 2.13727 2.14980 2.15833 Alpha virt. eigenvalues -- 2.16195 2.16818 2.18118 2.18639 2.19319 Alpha virt. eigenvalues -- 2.21303 2.21737 2.22106 2.24450 2.25268 Alpha virt. eigenvalues -- 2.27192 2.27933 2.28614 2.30147 2.30844 Alpha virt. eigenvalues -- 2.32008 2.33522 2.35640 2.36079 2.37875 Alpha virt. eigenvalues -- 2.39663 2.41231 2.41685 2.42247 2.44240 Alpha virt. eigenvalues -- 2.44984 2.47616 2.48949 2.50719 2.53237 Alpha virt. eigenvalues -- 2.54191 2.55688 2.57466 2.60333 2.61205 Alpha virt. eigenvalues -- 2.62314 2.63434 2.65507 2.67756 2.68584 Alpha virt. eigenvalues -- 2.70620 2.72812 2.73769 2.75901 2.77196 Alpha virt. eigenvalues -- 2.78742 2.80952 2.83164 2.84067 2.85833 Alpha virt. eigenvalues -- 2.86691 2.89387 2.91450 2.92910 2.94568 Alpha virt. eigenvalues -- 2.95797 2.98527 3.01265 3.02744 3.03283 Alpha virt. eigenvalues -- 3.06698 3.07136 3.10450 3.11884 3.12566 Alpha virt. eigenvalues -- 3.14933 3.14981 3.18291 3.22993 3.23583 Alpha virt. eigenvalues -- 3.24098 3.24916 3.26456 3.28310 3.28566 Alpha virt. eigenvalues -- 3.29995 3.30888 3.32515 3.33284 3.34706 Alpha virt. eigenvalues -- 3.35697 3.37670 3.39244 3.41099 3.41795 Alpha virt. eigenvalues -- 3.43404 3.44137 3.45417 3.47581 3.48114 Alpha virt. eigenvalues -- 3.49090 3.49957 3.50858 3.52049 3.53706 Alpha virt. eigenvalues -- 3.54835 3.56445 3.56665 3.58668 3.60499 Alpha virt. eigenvalues -- 3.60821 3.61342 3.62564 3.64102 3.66131 Alpha virt. eigenvalues -- 3.67429 3.68699 3.70602 3.71433 3.72108 Alpha virt. eigenvalues -- 3.73681 3.74979 3.76225 3.77253 3.78576 Alpha virt. eigenvalues -- 3.78853 3.80404 3.82022 3.83503 3.84523 Alpha virt. eigenvalues -- 3.87462 3.89794 3.90578 3.91094 3.92460 Alpha virt. eigenvalues -- 3.94638 3.96927 3.97906 3.99185 3.99770 Alpha virt. eigenvalues -- 4.00865 4.02177 4.03609 4.04002 4.04219 Alpha virt. eigenvalues -- 4.04626 4.06162 4.09092 4.10260 4.10887 Alpha virt. eigenvalues -- 4.12055 4.13075 4.15093 4.15568 4.15829 Alpha virt. eigenvalues -- 4.18016 4.18887 4.19244 4.21442 4.24069 Alpha virt. eigenvalues -- 4.27351 4.28236 4.29914 4.31321 4.32278 Alpha virt. eigenvalues -- 4.33140 4.34761 4.35833 4.37986 4.39336 Alpha virt. eigenvalues -- 4.42768 4.43824 4.44744 4.45888 4.48233 Alpha virt. eigenvalues -- 4.49875 4.51698 4.53733 4.53968 4.56756 Alpha virt. eigenvalues -- 4.57378 4.58605 4.60199 4.61179 4.61914 Alpha virt. eigenvalues -- 4.62589 4.64670 4.65247 4.66991 4.69604 Alpha virt. eigenvalues -- 4.70092 4.72294 4.75681 4.79467 4.79824 Alpha virt. eigenvalues -- 4.81065 4.82279 4.82789 4.87324 4.88878 Alpha virt. eigenvalues -- 4.91133 4.91913 4.92359 4.92422 4.92949 Alpha virt. eigenvalues -- 4.96680 4.98271 4.99486 5.00473 5.02492 Alpha virt. eigenvalues -- 5.03793 5.05633 5.06491 5.07624 5.09873 Alpha virt. eigenvalues -- 5.10170 5.12347 5.13883 5.17392 5.17535 Alpha virt. eigenvalues -- 5.19242 5.20267 5.20844 5.21724 5.26976 Alpha virt. eigenvalues -- 5.27213 5.27697 5.29219 5.35126 5.36028 Alpha virt. eigenvalues -- 5.38203 5.41062 5.42935 5.44082 5.47152 Alpha virt. eigenvalues -- 5.49493 5.50999 5.53984 5.54856 5.59033 Alpha virt. eigenvalues -- 5.60773 5.63910 5.65766 5.69587 5.71009 Alpha virt. eigenvalues -- 5.71869 5.74338 5.81415 5.83608 5.84640 Alpha virt. eigenvalues -- 5.89646 5.91108 5.92187 5.94792 5.95753 Alpha virt. eigenvalues -- 5.97932 5.99921 6.02035 6.06980 6.15688 Alpha virt. eigenvalues -- 6.18829 6.25187 6.27074 6.27705 6.31884 Alpha virt. eigenvalues -- 6.35431 6.39997 6.42910 6.43222 6.45245 Alpha virt. eigenvalues -- 6.48057 6.48991 6.53748 6.56397 6.57768 Alpha virt. eigenvalues -- 6.59326 6.59960 6.62304 6.64575 6.66899 Alpha virt. eigenvalues -- 6.68310 6.71286 6.73632 6.75836 6.82426 Alpha virt. eigenvalues -- 6.86667 6.92018 6.93575 6.94133 6.96979 Alpha virt. eigenvalues -- 6.99591 7.01598 7.01866 7.03940 7.05678 Alpha virt. eigenvalues -- 7.06736 7.07993 7.10734 7.13513 7.16217 Alpha virt. eigenvalues -- 7.25636 7.33094 7.35771 7.37819 7.43486 Alpha virt. eigenvalues -- 7.45689 7.46782 7.56740 7.75334 7.79223 Alpha virt. eigenvalues -- 7.91557 7.93798 8.05297 8.33998 8.38266 Alpha virt. eigenvalues -- 8.57255 13.94472 14.64240 15.07095 15.35262 Alpha virt. eigenvalues -- 17.16725 17.20797 17.59734 17.97805 18.96517 Beta occ. eigenvalues -- -19.34663 -19.34583 -19.32155 -19.32101 -10.37028 Beta occ. eigenvalues -- -10.36661 -10.31207 -10.29539 -10.29011 -1.25990 Beta occ. eigenvalues -- -1.23414 -1.01713 -0.95988 -0.89705 -0.86069 Beta occ. eigenvalues -- -0.79880 -0.72987 -0.68409 -0.64415 -0.60757 Beta occ. eigenvalues -- -0.59490 -0.58051 -0.55295 -0.53985 -0.51783 Beta occ. eigenvalues -- -0.50543 -0.49765 -0.48119 -0.47089 -0.46109 Beta occ. eigenvalues -- -0.45525 -0.44413 -0.43925 -0.37934 -0.37457 Beta occ. eigenvalues -- -0.33541 Beta virt. eigenvalues -- -0.10583 0.02456 0.03419 0.03549 0.04430 Beta virt. eigenvalues -- 0.05397 0.05408 0.05958 0.06316 0.06446 Beta virt. eigenvalues -- 0.07875 0.08102 0.09985 0.10327 0.10649 Beta virt. eigenvalues -- 0.11047 0.11435 0.11650 0.12459 0.12718 Beta virt. eigenvalues -- 0.13035 0.13301 0.14009 0.14328 0.14590 Beta virt. eigenvalues -- 0.15113 0.15453 0.15629 0.16392 0.16802 Beta virt. eigenvalues -- 0.17398 0.17685 0.19023 0.19601 0.19980 Beta virt. eigenvalues -- 0.20846 0.21135 0.21619 0.21891 0.22251 Beta virt. eigenvalues -- 0.23230 0.23422 0.23883 0.24366 0.24827 Beta virt. eigenvalues -- 0.25043 0.25485 0.25966 0.26526 0.27116 Beta virt. eigenvalues -- 0.27635 0.28099 0.28631 0.28790 0.30090 Beta virt. eigenvalues -- 0.30926 0.31363 0.31637 0.32277 0.32858 Beta virt. eigenvalues -- 0.32965 0.33168 0.34357 0.35012 0.35282 Beta virt. eigenvalues -- 0.35887 0.36209 0.37046 0.37414 0.37459 Beta virt. eigenvalues -- 0.38018 0.38351 0.38697 0.38960 0.39467 Beta virt. eigenvalues -- 0.40109 0.40423 0.41036 0.41116 0.41680 Beta virt. eigenvalues -- 0.42316 0.42590 0.43284 0.43556 0.44080 Beta virt. eigenvalues -- 0.44492 0.45588 0.45792 0.46269 0.46359 Beta virt. eigenvalues -- 0.47167 0.47380 0.48573 0.48868 0.49728 Beta virt. eigenvalues -- 0.50430 0.50786 0.51387 0.51589 0.51848 Beta virt. eigenvalues -- 0.52625 0.52780 0.53545 0.54633 0.54961 Beta virt. eigenvalues -- 0.55239 0.55898 0.56513 0.57309 0.57615 Beta virt. eigenvalues -- 0.57884 0.58517 0.58561 0.59652 0.60587 Beta virt. eigenvalues -- 0.61150 0.61610 0.62114 0.62736 0.63626 Beta virt. eigenvalues -- 0.64955 0.65128 0.66201 0.66720 0.67784 Beta virt. eigenvalues -- 0.68532 0.69843 0.70559 0.71868 0.72116 Beta virt. eigenvalues -- 0.73537 0.74331 0.74885 0.75932 0.76046 Beta virt. eigenvalues -- 0.76473 0.77818 0.78108 0.78698 0.79028 Beta virt. eigenvalues -- 0.79565 0.80413 0.81392 0.81788 0.82210 Beta virt. eigenvalues -- 0.83516 0.83772 0.84877 0.85278 0.85756 Beta virt. eigenvalues -- 0.86342 0.87421 0.87443 0.88780 0.89368 Beta virt. eigenvalues -- 0.89593 0.89819 0.91053 0.91811 0.91883 Beta virt. eigenvalues -- 0.92376 0.93027 0.93695 0.94367 0.94655 Beta virt. eigenvalues -- 0.94989 0.95958 0.96674 0.97220 0.97724 Beta virt. eigenvalues -- 0.98966 0.99232 0.99861 1.00356 1.01167 Beta virt. eigenvalues -- 1.01404 1.02181 1.03397 1.03779 1.04264 Beta virt. eigenvalues -- 1.05203 1.06167 1.06609 1.07637 1.07833 Beta virt. eigenvalues -- 1.08586 1.09083 1.09429 1.09949 1.10341 Beta virt. eigenvalues -- 1.11406 1.12459 1.12985 1.13394 1.14192 Beta virt. eigenvalues -- 1.15740 1.16388 1.17092 1.17291 1.18042 Beta virt. eigenvalues -- 1.19198 1.20396 1.20732 1.20993 1.21653 Beta virt. eigenvalues -- 1.22137 1.23343 1.25218 1.25596 1.26163 Beta virt. eigenvalues -- 1.26490 1.26909 1.27939 1.28334 1.29417 Beta virt. eigenvalues -- 1.30241 1.31032 1.32520 1.33019 1.33243 Beta virt. eigenvalues -- 1.33792 1.35657 1.36331 1.36745 1.38096 Beta virt. eigenvalues -- 1.39213 1.39433 1.39826 1.41913 1.42347 Beta virt. eigenvalues -- 1.42815 1.43340 1.44249 1.45797 1.46436 Beta virt. eigenvalues -- 1.47251 1.48152 1.48615 1.49324 1.50026 Beta virt. eigenvalues -- 1.50968 1.51376 1.51817 1.52209 1.53734 Beta virt. eigenvalues -- 1.55300 1.55922 1.56021 1.56666 1.57039 Beta virt. eigenvalues -- 1.57541 1.58174 1.58678 1.59832 1.61123 Beta virt. eigenvalues -- 1.61513 1.61765 1.62144 1.62402 1.63045 Beta virt. eigenvalues -- 1.64145 1.65797 1.66343 1.67249 1.68792 Beta virt. eigenvalues -- 1.69221 1.69846 1.70428 1.71411 1.72112 Beta virt. eigenvalues -- 1.72823 1.73885 1.74685 1.75694 1.76361 Beta virt. eigenvalues -- 1.76974 1.77391 1.78455 1.79278 1.79675 Beta virt. eigenvalues -- 1.81041 1.81654 1.82859 1.84175 1.84866 Beta virt. eigenvalues -- 1.85237 1.85525 1.86522 1.86694 1.88441 Beta virt. eigenvalues -- 1.89453 1.89563 1.90539 1.91569 1.92292 Beta virt. eigenvalues -- 1.93819 1.94721 1.95840 1.97460 1.98024 Beta virt. eigenvalues -- 1.98648 2.01232 2.02410 2.02780 2.03919 Beta virt. eigenvalues -- 2.05413 2.05918 2.08596 2.09606 2.10296 Beta virt. eigenvalues -- 2.10867 2.12288 2.12487 2.13810 2.15079 Beta virt. eigenvalues -- 2.15924 2.16443 2.17101 2.18576 2.18811 Beta virt. eigenvalues -- 2.19623 2.21411 2.21895 2.22512 2.24658 Beta virt. eigenvalues -- 2.25491 2.27495 2.28069 2.28877 2.30364 Beta virt. eigenvalues -- 2.30982 2.32247 2.33779 2.36036 2.36399 Beta virt. eigenvalues -- 2.38191 2.39876 2.41450 2.42053 2.42720 Beta virt. eigenvalues -- 2.44517 2.45259 2.47811 2.49208 2.51076 Beta virt. eigenvalues -- 2.53620 2.54573 2.55951 2.57844 2.60662 Beta virt. eigenvalues -- 2.61519 2.62711 2.63900 2.65864 2.67997 Beta virt. eigenvalues -- 2.69023 2.70937 2.73189 2.74098 2.76217 Beta virt. eigenvalues -- 2.77527 2.79056 2.81336 2.83515 2.84347 Beta virt. eigenvalues -- 2.86132 2.87074 2.89887 2.91758 2.93224 Beta virt. eigenvalues -- 2.94902 2.96056 2.98834 3.01564 3.03077 Beta virt. eigenvalues -- 3.03545 3.07044 3.07518 3.10758 3.12280 Beta virt. eigenvalues -- 3.12849 3.15055 3.15534 3.18649 3.23206 Beta virt. eigenvalues -- 3.24065 3.24489 3.25037 3.26803 3.28492 Beta virt. eigenvalues -- 3.28835 3.30118 3.31130 3.32773 3.33592 Beta virt. eigenvalues -- 3.34870 3.35914 3.37840 3.39350 3.41239 Beta virt. eigenvalues -- 3.41880 3.43493 3.44324 3.45594 3.47633 Beta virt. eigenvalues -- 3.48199 3.49214 3.50105 3.50907 3.52170 Beta virt. eigenvalues -- 3.53751 3.54864 3.56476 3.56779 3.58770 Beta virt. eigenvalues -- 3.60610 3.60896 3.61394 3.62623 3.64132 Beta virt. eigenvalues -- 3.66169 3.67467 3.68750 3.70644 3.71467 Beta virt. eigenvalues -- 3.72130 3.73698 3.75034 3.76283 3.77278 Beta virt. eigenvalues -- 3.78603 3.78887 3.80451 3.82077 3.83556 Beta virt. eigenvalues -- 3.84561 3.87508 3.89839 3.90611 3.91159 Beta virt. eigenvalues -- 3.92498 3.94696 3.96916 3.97921 3.99231 Beta virt. eigenvalues -- 3.99770 4.00900 4.02239 4.03628 4.04042 Beta virt. eigenvalues -- 4.04249 4.04646 4.06232 4.09058 4.10301 Beta virt. eigenvalues -- 4.10880 4.12137 4.13162 4.15097 4.15640 Beta virt. eigenvalues -- 4.15866 4.17994 4.18823 4.19231 4.21506 Beta virt. eigenvalues -- 4.24067 4.27458 4.28300 4.30086 4.31339 Beta virt. eigenvalues -- 4.32263 4.33692 4.34879 4.35918 4.38074 Beta virt. eigenvalues -- 4.39891 4.42876 4.43931 4.45171 4.46445 Beta virt. eigenvalues -- 4.48381 4.50092 4.51790 4.53855 4.54025 Beta virt. eigenvalues -- 4.56787 4.57481 4.58854 4.60300 4.61190 Beta virt. eigenvalues -- 4.62078 4.63071 4.64657 4.65334 4.67087 Beta virt. eigenvalues -- 4.69888 4.70176 4.72531 4.75682 4.79554 Beta virt. eigenvalues -- 4.79891 4.81153 4.82448 4.82853 4.87429 Beta virt. eigenvalues -- 4.89027 4.91260 4.91989 4.92425 4.92654 Beta virt. eigenvalues -- 4.93183 4.96827 4.98400 4.99626 5.00535 Beta virt. eigenvalues -- 5.02604 5.03858 5.05805 5.06548 5.07759 Beta virt. eigenvalues -- 5.09918 5.10367 5.12368 5.14138 5.17428 Beta virt. eigenvalues -- 5.17637 5.19273 5.20413 5.20985 5.21779 Beta virt. eigenvalues -- 5.27012 5.27270 5.27801 5.29279 5.35196 Beta virt. eigenvalues -- 5.36081 5.38286 5.41097 5.42984 5.44140 Beta virt. eigenvalues -- 5.47204 5.49603 5.51018 5.54022 5.54901 Beta virt. eigenvalues -- 5.59137 5.60892 5.64077 5.65927 5.70303 Beta virt. eigenvalues -- 5.71699 5.73251 5.74502 5.81726 5.83928 Beta virt. eigenvalues -- 5.84744 5.89667 5.91298 5.92256 5.94911 Beta virt. eigenvalues -- 5.95969 5.98018 6.00242 6.02195 6.07359 Beta virt. eigenvalues -- 6.16395 6.20039 6.26135 6.27557 6.28708 Beta virt. eigenvalues -- 6.32663 6.35869 6.41327 6.43552 6.44314 Beta virt. eigenvalues -- 6.45788 6.48358 6.50092 6.54571 6.56882 Beta virt. eigenvalues -- 6.58321 6.59837 6.61081 6.63349 6.65346 Beta virt. eigenvalues -- 6.67515 6.68977 6.72198 6.74567 6.77051 Beta virt. eigenvalues -- 6.84424 6.88257 6.94331 6.94650 6.95317 Beta virt. eigenvalues -- 6.98730 7.01439 7.03207 7.03475 7.05445 Beta virt. eigenvalues -- 7.07000 7.07723 7.09081 7.11893 7.15087 Beta virt. eigenvalues -- 7.18172 7.27837 7.34744 7.37181 7.39305 Beta virt. eigenvalues -- 7.45036 7.47914 7.48389 7.58717 7.76195 Beta virt. eigenvalues -- 7.79973 7.92759 7.95266 8.07610 8.34708 Beta virt. eigenvalues -- 8.38810 8.59292 13.95837 14.65510 15.07722 Beta virt. eigenvalues -- 15.35834 17.16739 17.20804 17.59742 17.97810 Beta virt. eigenvalues -- 18.96529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.158765 0.349078 0.337392 0.468796 -0.172995 -0.118030 2 H 0.349078 0.376231 -0.014611 -0.002993 0.000216 0.008682 3 H 0.337392 -0.014611 0.368114 -0.006557 0.017835 0.001674 4 H 0.468796 -0.002993 -0.006557 0.408198 -0.020763 -0.040562 5 C -0.172995 0.000216 0.017835 -0.020763 6.422802 0.201110 6 H -0.118030 0.008682 0.001674 -0.040562 0.201110 0.716266 7 C -0.057170 -0.058856 0.004302 -0.002901 -0.259335 -0.109566 8 H 0.006637 -0.004790 0.004918 -0.000306 -0.117165 -0.072037 9 C 0.004281 0.005359 0.003175 0.000634 0.012881 0.021577 10 H -0.000025 -0.000734 -0.008300 -0.000974 -0.057650 0.002571 11 H -0.004806 -0.000676 0.004831 0.000383 -0.002323 -0.015160 12 C -0.002254 0.001908 -0.001216 0.000133 -0.016133 0.002977 13 H 0.001125 0.000123 -0.000083 0.000090 0.009100 0.000858 14 H -0.000048 0.000046 -0.000453 0.000041 -0.000512 0.000386 15 H -0.000093 0.000151 -0.000109 0.000072 0.008569 0.000297 16 O 0.032881 0.005948 -0.007388 -0.006590 -0.354277 0.035228 17 O -0.017104 0.000388 0.003930 -0.000791 -0.145917 -0.011740 18 H 0.016106 0.002372 -0.001090 0.000235 -0.010310 0.007231 19 O -0.010935 0.008544 0.000038 0.001345 0.043827 0.009732 20 O 0.014518 0.006833 0.001387 0.000146 -0.004578 -0.005606 7 8 9 10 11 12 1 C -0.057170 0.006637 0.004281 -0.000025 -0.004806 -0.002254 2 H -0.058856 -0.004790 0.005359 -0.000734 -0.000676 0.001908 3 H 0.004302 0.004918 0.003175 -0.008300 0.004831 -0.001216 4 H -0.002901 -0.000306 0.000634 -0.000974 0.000383 0.000133 5 C -0.259335 -0.117165 0.012881 -0.057650 -0.002323 -0.016133 6 H -0.109566 -0.072037 0.021577 0.002571 -0.015160 0.002977 7 C 5.856924 0.400404 -0.219515 -0.066238 -0.003134 0.052157 8 H 0.400404 0.572568 -0.087289 -0.000323 0.014033 -0.021559 9 C -0.219515 -0.087289 5.939174 0.477790 0.370951 -0.041192 10 H -0.066238 -0.000323 0.477790 0.508866 -0.021169 -0.049817 11 H -0.003134 0.014033 0.370951 -0.021169 0.359845 -0.021393 12 C 0.052157 -0.021559 -0.041192 -0.049817 -0.021393 5.945504 13 H -0.002173 -0.010738 0.002890 -0.002876 -0.005586 0.390347 14 H -0.003263 -0.001376 -0.031893 -0.001015 -0.003555 0.436161 15 H -0.020613 -0.002817 0.012020 -0.009479 0.000253 0.372176 16 O 0.091621 0.037364 -0.004980 0.003748 0.001823 -0.005465 17 O 0.085626 0.007454 0.001494 -0.000513 0.001001 0.002938 18 H -0.027199 -0.003332 0.003052 -0.001018 0.000132 0.002118 19 O -0.097414 -0.092137 0.061820 0.023520 -0.002236 -0.013306 20 O -0.126010 0.023973 0.001990 -0.006664 0.000782 0.002811 13 14 15 16 17 18 1 C 0.001125 -0.000048 -0.000093 0.032881 -0.017104 0.016106 2 H 0.000123 0.000046 0.000151 0.005948 0.000388 0.002372 3 H -0.000083 -0.000453 -0.000109 -0.007388 0.003930 -0.001090 4 H 0.000090 0.000041 0.000072 -0.006590 -0.000791 0.000235 5 C 0.009100 -0.000512 0.008569 -0.354277 -0.145917 -0.010310 6 H 0.000858 0.000386 0.000297 0.035228 -0.011740 0.007231 7 C -0.002173 -0.003263 -0.020613 0.091621 0.085626 -0.027199 8 H -0.010738 -0.001376 -0.002817 0.037364 0.007454 -0.003332 9 C 0.002890 -0.031893 0.012020 -0.004980 0.001494 0.003052 10 H -0.002876 -0.001015 -0.009479 0.003748 -0.000513 -0.001018 11 H -0.005586 -0.003555 0.000253 0.001823 0.001001 0.000132 12 C 0.390347 0.436161 0.372176 -0.005465 0.002938 0.002118 13 H 0.359390 0.003070 0.009437 -0.000256 -0.000070 -0.000028 14 H 0.003070 0.355644 -0.004533 -0.000252 0.000027 0.000058 15 H 0.009437 -0.004533 0.338971 -0.000422 -0.000033 0.000248 16 O -0.000256 -0.000252 -0.000422 8.741743 -0.229770 0.021827 17 O -0.000070 0.000027 -0.000033 -0.229770 8.823096 0.069253 18 H -0.000028 0.000058 0.000248 0.021827 0.069253 0.507834 19 O -0.002690 0.004279 -0.011450 0.006553 0.015410 0.015006 20 O -0.001588 -0.000431 0.000478 0.031685 -0.199543 0.062740 19 20 1 C -0.010935 0.014518 2 H 0.008544 0.006833 3 H 0.000038 0.001387 4 H 0.001345 0.000146 5 C 0.043827 -0.004578 6 H 0.009732 -0.005606 7 C -0.097414 -0.126010 8 H -0.092137 0.023973 9 C 0.061820 0.001990 10 H 0.023520 -0.006664 11 H -0.002236 0.000782 12 C -0.013306 0.002811 13 H -0.002690 -0.001588 14 H 0.004279 -0.000431 15 H -0.011450 0.000478 16 O 0.006553 0.031685 17 O 0.015410 -0.199543 18 H 0.015006 0.062740 19 O 8.669073 -0.223832 20 O -0.223832 8.837546 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002245 0.001380 -0.001017 -0.000433 -0.003486 -0.001315 2 H 0.001380 0.000902 -0.001609 0.000680 -0.003427 -0.000963 3 H -0.001017 -0.001609 0.002577 -0.003496 0.008065 0.001617 4 H -0.000433 0.000680 -0.003496 0.006946 -0.012295 -0.001242 5 C -0.003486 -0.003427 0.008065 -0.012295 0.050744 0.011723 6 H -0.001315 -0.000963 0.001617 -0.001242 0.011723 -0.009163 7 C 0.004562 0.005074 -0.008163 0.009997 -0.068159 -0.001470 8 H 0.001210 0.000309 -0.000035 0.000044 0.000315 0.001819 9 C -0.000949 -0.001036 0.001646 -0.000721 0.006098 -0.000854 10 H 0.000041 0.000054 0.001275 -0.000327 0.002322 0.000100 11 H -0.000130 0.000126 -0.001029 0.000317 -0.004878 0.000021 12 C -0.000268 0.000061 -0.000353 0.000207 -0.004602 -0.000457 13 H -0.000073 -0.000025 -0.000014 0.000013 0.000511 -0.000030 14 H 0.000141 0.000000 -0.000019 0.000032 0.000665 -0.000002 15 H -0.000073 0.000004 -0.000010 -0.000015 -0.000060 0.000029 16 O -0.004328 0.001320 -0.000785 0.003879 0.006541 0.001639 17 O 0.004058 -0.002615 0.000125 -0.002929 -0.002603 -0.000006 18 H -0.003114 -0.000177 0.000189 -0.000345 -0.002115 -0.000668 19 O 0.004487 -0.001340 -0.000684 0.000929 -0.012801 -0.000950 20 O -0.001457 -0.000134 0.000742 -0.001426 0.028775 0.001032 7 8 9 10 11 12 1 C 0.004562 0.001210 -0.000949 0.000041 -0.000130 -0.000268 2 H 0.005074 0.000309 -0.001036 0.000054 0.000126 0.000061 3 H -0.008163 -0.000035 0.001646 0.001275 -0.001029 -0.000353 4 H 0.009997 0.000044 -0.000721 -0.000327 0.000317 0.000207 5 C -0.068159 0.000315 0.006098 0.002322 -0.004878 -0.004602 6 H -0.001470 0.001819 -0.000854 0.000100 0.000021 -0.000457 7 C 0.074210 -0.003500 -0.008091 -0.002248 0.007562 0.010244 8 H -0.003500 0.006444 0.001004 0.000624 -0.001006 0.001259 9 C -0.008091 0.001004 -0.001637 -0.000131 -0.002367 -0.003315 10 H -0.002248 0.000624 -0.000131 -0.003109 -0.000782 -0.000891 11 H 0.007562 -0.001006 -0.002367 -0.000782 0.004220 0.002005 12 C 0.010244 0.001259 -0.003315 -0.000891 0.002005 0.002389 13 H -0.001728 0.000090 0.000922 0.000297 -0.000470 -0.000997 14 H -0.001836 -0.000071 -0.000362 0.001269 -0.001715 -0.001543 15 H -0.000119 -0.000085 0.000409 0.000111 0.000122 0.000199 16 O -0.021215 0.002106 0.002052 0.000243 -0.000454 -0.001085 17 O 0.024462 -0.000792 -0.002137 -0.000198 0.000378 0.001580 18 H 0.005911 0.001017 -0.001589 -0.000077 0.000050 0.000068 19 O 0.002779 -0.004449 0.007184 0.000304 -0.001656 -0.005551 20 O -0.031761 0.000838 0.003180 0.000337 -0.000331 0.001175 13 14 15 16 17 18 1 C -0.000073 0.000141 -0.000073 -0.004328 0.004058 -0.003114 2 H -0.000025 0.000000 0.000004 0.001320 -0.002615 -0.000177 3 H -0.000014 -0.000019 -0.000010 -0.000785 0.000125 0.000189 4 H 0.000013 0.000032 -0.000015 0.003879 -0.002929 -0.000345 5 C 0.000511 0.000665 -0.000060 0.006541 -0.002603 -0.002115 6 H -0.000030 -0.000002 0.000029 0.001639 -0.000006 -0.000668 7 C -0.001728 -0.001836 -0.000119 -0.021215 0.024462 0.005911 8 H 0.000090 -0.000071 -0.000085 0.002106 -0.000792 0.001017 9 C 0.000922 -0.000362 0.000409 0.002052 -0.002137 -0.001589 10 H 0.000297 0.001269 0.000111 0.000243 -0.000198 -0.000077 11 H -0.000470 -0.001715 0.000122 -0.000454 0.000378 0.000050 12 C -0.000997 -0.001543 0.000199 -0.001085 0.001580 0.000068 13 H -0.000341 0.000942 -0.000520 0.000027 0.000041 -0.000092 14 H 0.000942 0.002085 -0.000050 0.000020 0.000046 -0.000038 15 H -0.000520 -0.000050 0.000027 -0.000026 -0.000017 0.000055 16 O 0.000027 0.000020 -0.000026 0.198002 -0.058563 -0.007761 17 O 0.000041 0.000046 -0.000017 -0.058563 0.468175 0.039083 18 H -0.000092 -0.000038 0.000055 -0.007761 0.039083 -0.139802 19 O 0.001592 0.000879 0.000760 0.000793 0.008515 -0.005963 20 O -0.000108 0.000040 0.000141 0.016853 -0.080046 0.029445 19 20 1 C 0.004487 -0.001457 2 H -0.001340 -0.000134 3 H -0.000684 0.000742 4 H 0.000929 -0.001426 5 C -0.012801 0.028775 6 H -0.000950 0.001032 7 C 0.002779 -0.031761 8 H -0.004449 0.000838 9 C 0.007184 0.003180 10 H 0.000304 0.000337 11 H -0.001656 -0.000331 12 C -0.005551 0.001175 13 H 0.001592 -0.000108 14 H 0.000879 0.000040 15 H 0.000760 0.000141 16 O 0.000793 0.016853 17 O 0.008515 -0.080046 18 H -0.005963 0.029445 19 O 0.194643 -0.054744 20 O -0.054744 0.498047 Mulliken charges and spin densities: 1 2 1 C -1.006120 0.001484 2 H 0.316782 -0.001414 3 H 0.292211 -0.000979 4 H 0.202365 -0.000183 5 C 0.445617 0.001332 6 H 0.364110 0.000860 7 C 0.562355 -0.003490 8 H 0.346517 0.007142 9 C -0.534220 -0.000694 10 H 0.210298 -0.000786 11 H 0.326003 -0.000016 12 C -1.036895 0.000126 13 H 0.249657 0.000037 14 H 0.247618 0.000483 15 H 0.306877 0.000882 16 O -0.401022 0.139257 17 O -0.405136 0.396559 18 H 0.334766 -0.085925 19 O -0.405147 0.134726 20 O -0.416637 0.410599 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.194761 -0.001092 5 C 0.809726 0.002193 7 C 0.908872 0.003652 9 C 0.002081 -0.001496 12 C -0.232742 0.001527 16 O -0.401022 0.139257 17 O -0.070370 0.310634 19 O -0.405147 0.134726 20 O -0.416637 0.410599 APT charges: 1 1 C -2.034793 2 H 0.404420 3 H 0.578100 4 H 0.830885 5 C 0.243629 6 H 0.687616 7 C -0.331862 8 H 0.606561 9 C -0.826408 10 H 0.492983 11 H 0.685759 12 C -2.457269 13 H 0.599069 14 H 1.007685 15 H 0.441121 16 O -0.245736 17 O -0.513707 18 H 0.557592 19 O -0.198416 20 O -0.527231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.221388 5 C 0.931246 7 C 0.274699 9 C 0.352335 12 C -0.409394 16 O -0.245736 17 O 0.043884 19 O -0.198416 20 O -0.527231 Electronic spatial extent (au): = 1322.0577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5954 Y= 3.0680 Z= 0.5098 Tot= 4.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4509 YY= -55.1505 ZZ= -55.0781 XY= 0.3544 XZ= -2.2700 YZ= -0.7583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5577 YY= 0.7426 ZZ= 0.8151 XY= 0.3544 XZ= -2.2700 YZ= -0.7583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5924 YYY= -0.8086 ZZZ= 0.5838 XYY= 7.5465 XXY= -0.8580 XXZ= -4.5746 XZZ= 2.4901 YZZ= -1.5056 YYZ= 2.1522 XYZ= 0.6760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1056.9462 YYYY= -478.9782 ZZZZ= -175.0942 XXXY= -4.3011 XXXZ= 1.5653 YYYX= -4.1227 YYYZ= 4.7745 ZZZX= 0.6515 ZZZY= 5.5252 XXYY= -240.0322 XXZZ= -204.8462 YYZZ= -106.7305 XXYZ= 0.7583 YYXZ= 2.3213 ZZXY= -1.8643 N-N= 5.140449712147D+02 E-N=-2.194421582677D+03 KE= 4.946402930458D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.084 6.325 102.973 6.572 8.081 87.588 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00223 2.51026 0.89572 0.83733 2 H(1) -0.00003 -0.12197 -0.04352 -0.04069 3 H(1) -0.00013 -0.55911 -0.19950 -0.18650 4 H(1) -0.00010 -0.42749 -0.15254 -0.14259 5 C(13) 0.00398 4.47393 1.59641 1.49234 6 H(1) -0.00034 -1.52891 -0.54555 -0.50999 7 C(13) 0.00328 3.68451 1.31472 1.22902 8 H(1) 0.00150 6.69744 2.38981 2.23403 9 C(13) -0.00160 -1.79648 -0.64103 -0.59924 10 H(1) -0.00004 -0.18629 -0.06647 -0.06214 11 H(1) -0.00009 -0.41508 -0.14811 -0.13846 12 C(13) 0.00070 0.78835 0.28130 0.26297 13 H(1) 0.00001 0.05269 0.01880 0.01757 14 H(1) 0.00009 0.41057 0.14650 0.13695 15 H(1) 0.00010 0.45978 0.16406 0.15337 16 O(17) 0.02111 -12.79581 -4.56586 -4.26822 17 O(17) -0.02128 12.90140 4.60354 4.30344 18 H(1) -0.03045 -136.11314 -48.56855 -45.40246 19 O(17) 0.02204 -13.35794 -4.76644 -4.45573 20 O(17) -0.01661 10.06692 3.59213 3.35796 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004537 0.005084 -0.000547 2 Atom -0.002553 0.001933 0.000620 3 Atom -0.001059 0.002871 -0.001812 4 Atom -0.003266 0.005710 -0.002444 5 Atom -0.001616 0.006984 -0.005368 6 Atom 0.000756 0.003379 -0.004135 7 Atom 0.005782 -0.001361 -0.004421 8 Atom 0.000643 -0.003093 0.002451 9 Atom 0.001381 0.001491 -0.002872 10 Atom 0.001183 0.001510 -0.002693 11 Atom 0.000838 0.000685 -0.001523 12 Atom 0.003710 -0.001973 -0.001737 13 Atom 0.002192 -0.001386 -0.000806 14 Atom 0.001662 -0.000657 -0.001004 15 Atom 0.005250 -0.002366 -0.002884 16 Atom 0.041201 0.294672 -0.335873 17 Atom 0.369651 0.358120 -0.727771 18 Atom 0.094930 0.004779 -0.099709 19 Atom 0.387479 -0.124814 -0.262665 20 Atom 0.785894 -0.017841 -0.768052 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001986 0.001582 -0.007757 2 Atom -0.000643 0.002120 -0.005949 3 Atom -0.001818 0.000876 -0.001667 4 Atom 0.000072 0.000220 -0.003112 5 Atom -0.002931 0.004593 0.002973 6 Atom -0.005355 -0.002420 0.003605 7 Atom -0.004063 -0.001529 0.005817 8 Atom -0.001921 -0.005931 0.005450 9 Atom -0.002752 -0.001050 0.001237 10 Atom -0.003431 0.001145 -0.001033 11 Atom -0.002214 -0.000672 0.000783 12 Atom -0.002177 -0.001858 0.000588 13 Atom -0.000922 -0.001572 0.000396 14 Atom -0.001055 -0.000078 0.000015 15 Atom -0.000659 0.000090 0.000101 16 Atom 0.515887 -0.154371 -0.248691 17 Atom 1.254791 -0.438467 -0.430959 18 Atom 0.139719 0.036761 0.029318 19 Atom 0.456908 -0.307451 -0.135412 20 Atom 1.228932 -0.480345 -0.356651 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0060 -0.806 -0.288 -0.269 -0.1426 0.5500 0.8229 1 C(13) Bbb -0.0049 -0.661 -0.236 -0.221 0.9765 0.2139 0.0262 Bcc 0.0109 1.467 0.524 0.489 -0.1617 0.8073 -0.5676 Baa -0.0053 -2.805 -1.001 -0.935 -0.4289 0.5528 0.7144 2 H(1) Bbb -0.0024 -1.260 -0.450 -0.420 0.8842 0.4188 0.2067 Bcc 0.0076 4.065 1.450 1.356 -0.1849 0.7204 -0.6685 Baa -0.0025 -1.310 -0.467 -0.437 -0.3634 0.1630 0.9173 3 H(1) Bbb -0.0017 -0.914 -0.326 -0.305 0.8602 0.4368 0.2632 Bcc 0.0042 2.224 0.794 0.742 -0.3578 0.8847 -0.2990 Baa -0.0036 -1.942 -0.693 -0.648 -0.5267 0.2721 0.8053 4 H(1) Bbb -0.0031 -1.666 -0.595 -0.556 0.8501 0.1689 0.4989 Bcc 0.0068 3.608 1.287 1.203 -0.0002 0.9473 -0.3203 Baa -0.0095 -1.272 -0.454 -0.424 -0.5551 -0.2425 0.7956 5 C(13) Bbb 0.0014 0.186 0.066 0.062 0.8002 0.1054 0.5904 Bcc 0.0081 1.086 0.387 0.362 -0.2270 0.9644 0.1355 Baa -0.0056 -2.991 -1.067 -0.998 0.0804 -0.3296 0.9407 6 H(1) Bbb -0.0034 -1.816 -0.648 -0.606 0.8107 0.5707 0.1306 Bcc 0.0090 4.807 1.715 1.603 -0.5799 0.7521 0.3131 Baa -0.0090 -1.211 -0.432 -0.404 -0.0944 -0.6331 0.7683 7 C(13) Bbb 0.0002 0.021 0.007 0.007 0.5798 0.5924 0.5594 Bcc 0.0089 1.190 0.425 0.397 0.8093 -0.4983 -0.3111 Baa -0.0069 -3.680 -1.313 -1.227 -0.2974 0.7306 -0.6147 8 H(1) Bbb -0.0029 -1.572 -0.561 -0.524 0.7769 0.5593 0.2889 Bcc 0.0098 5.252 1.874 1.752 -0.5549 0.3916 0.7340 Baa -0.0032 -0.434 -0.155 -0.145 0.1067 -0.1933 0.9753 9 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.7246 0.6868 0.0568 Bcc 0.0045 0.610 0.217 0.203 -0.6809 0.7006 0.2134 Baa -0.0030 -1.606 -0.573 -0.536 -0.2212 0.0546 0.9737 10 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 0.6998 0.7043 0.1195 Bcc 0.0051 2.714 0.968 0.905 -0.6792 0.7078 -0.1940 Baa -0.0018 -0.947 -0.338 -0.316 -0.0494 -0.3430 0.9380 11 H(1) Bbb -0.0014 -0.761 -0.271 -0.254 0.7127 0.6458 0.2737 Bcc 0.0032 1.707 0.609 0.570 0.6997 -0.6821 -0.2126 Baa -0.0027 -0.364 -0.130 -0.121 0.3428 0.9351 0.0896 12 C(13) Bbb -0.0023 -0.308 -0.110 -0.103 0.2319 -0.1767 0.9566 Bcc 0.0050 0.672 0.240 0.224 0.9103 -0.3071 -0.2774 Baa -0.0016 -0.860 -0.307 -0.287 0.1979 0.9757 -0.0937 13 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.3953 0.0080 0.9185 Bcc 0.0031 1.649 0.588 0.550 0.8970 -0.2188 -0.3841 Baa -0.0011 -0.570 -0.204 -0.190 0.3568 0.9067 0.2250 14 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 -0.0580 -0.2189 0.9740 Bcc 0.0021 1.105 0.394 0.369 0.9324 -0.3606 -0.0255 Baa -0.0029 -1.552 -0.554 -0.518 -0.0281 -0.2151 0.9762 15 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.0813 0.9729 0.2167 Bcc 0.0053 2.832 1.010 0.945 0.9963 -0.0855 0.0099 Baa -0.4271 30.902 11.027 10.308 -0.2047 0.4465 0.8711 16 O(17) Bbb -0.3483 25.206 8.994 8.408 0.7801 -0.4631 0.4207 Bcc 0.7754 -56.108 -20.021 -18.715 0.5913 0.7656 -0.2535 Baa -0.8920 64.546 23.032 21.530 0.7244 -0.6331 0.2727 17 O(17) Bbb -0.8780 63.530 22.669 21.191 -0.0354 0.3609 0.9319 Bcc 1.7700 -128.077 -45.701 -42.722 0.6884 0.6848 -0.2390 Baa -0.1074 -57.290 -20.443 -19.110 -0.0081 -0.2434 0.9699 18 H(1) Bbb -0.0966 -51.518 -18.383 -17.185 -0.6022 0.7755 0.1896 Bcc 0.2039 108.808 38.826 36.295 0.7983 0.5826 0.1529 Baa -0.4201 30.398 10.847 10.140 -0.5578 0.6004 -0.5730 19 O(17) Bbb -0.3437 24.869 8.874 8.295 -0.0844 0.6457 0.7589 Bcc 0.7638 -55.267 -19.721 -18.435 0.8256 0.4717 -0.3095 Baa -0.9145 66.169 23.611 22.072 -0.3335 0.7057 0.6251 20 O(17) Bbb -0.9011 65.201 23.265 21.749 0.5170 -0.4175 0.7473 Bcc 1.8155 -131.370 -46.876 -43.820 0.7884 0.5723 -0.2256 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778364 -0.000669173 0.000819124 2 1 -0.000892761 0.001456727 0.003144675 3 1 0.002438164 -0.002628236 0.001122713 4 1 -0.003316690 -0.002345492 -0.000188377 5 6 0.005268890 -0.003192757 0.001190557 6 1 -0.000059820 -0.001961701 -0.002945608 7 6 0.000417586 -0.004220404 -0.004962504 8 1 0.000360815 0.001960939 -0.002442824 9 6 0.000820340 -0.000403080 0.000776336 10 1 0.000304402 -0.001437472 0.003420925 11 1 0.000611247 -0.003349985 -0.002215867 12 6 0.000663755 0.000459182 0.000020305 13 1 0.000905440 0.001318559 -0.003800224 14 1 0.003704380 -0.001867815 0.000991129 15 1 0.000280922 0.003295827 0.002033589 16 8 -0.001746677 -0.006370231 -0.014935195 17 8 -0.012743723 0.006132013 0.010945128 18 1 -0.000869129 0.001753225 0.000372506 19 8 0.009785187 -0.005607510 0.011413020 20 8 -0.005153963 0.017677385 -0.004759409 ------------------------------------------------------------------- Cartesian Forces: Max 0.017677385 RMS 0.004902350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018743162 RMS 0.003712184 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21382 0.00161 0.00175 0.00198 0.00289 Eigenvalues --- 0.00696 0.01646 0.02230 0.03351 0.03566 Eigenvalues --- 0.03774 0.03849 0.04386 0.04446 0.04511 Eigenvalues --- 0.04553 0.05343 0.05814 0.06447 0.07168 Eigenvalues --- 0.07242 0.07863 0.10538 0.11792 0.12128 Eigenvalues --- 0.12223 0.12907 0.13852 0.14319 0.15386 Eigenvalues --- 0.16015 0.18219 0.19562 0.20304 0.20940 Eigenvalues --- 0.22690 0.23794 0.23925 0.25157 0.26148 Eigenvalues --- 0.28333 0.29824 0.30695 0.32233 0.32650 Eigenvalues --- 0.32753 0.32988 0.33008 0.33148 0.33372 Eigenvalues --- 0.33596 0.33740 0.34248 0.36370 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64507 0.63583 -0.26957 0.26939 -0.08067 R7 D21 A32 D31 A35 1 0.07242 -0.05104 0.04587 0.04410 -0.04215 RFO step: Lambda0=1.450706575D-07 Lambda=-4.27290471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02479861 RMS(Int)= 0.00012789 Iteration 2 RMS(Cart)= 0.00013649 RMS(Int)= 0.00002570 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00348 0.00000 -0.01000 -0.01000 2.05392 R2 2.06935 -0.00372 0.00000 -0.01150 -0.01150 2.05785 R3 2.06776 -0.00404 0.00000 -0.01152 -0.01152 2.05624 R4 2.88076 -0.00679 0.00000 -0.01716 -0.01716 2.86360 R5 2.07338 -0.00346 0.00000 -0.01005 -0.01005 2.06333 R6 2.89966 -0.00776 0.00000 -0.01779 -0.01783 2.88183 R7 2.77938 -0.01099 0.00000 -0.03796 -0.03799 2.74139 R8 2.07351 -0.00311 0.00000 -0.00747 -0.00747 2.06604 R9 2.89120 -0.00745 0.00000 -0.02189 -0.02189 2.86931 R10 2.76573 -0.01068 0.00000 -0.03498 -0.03500 2.73073 R11 2.07321 -0.00368 0.00000 -0.01065 -0.01065 2.06256 R12 2.07605 -0.00405 0.00000 -0.01208 -0.01208 2.06397 R13 2.89787 -0.00642 0.00000 -0.02028 -0.02028 2.87758 R14 2.07283 -0.00409 0.00000 -0.01180 -0.01180 2.06102 R15 2.07050 -0.00426 0.00000 -0.01250 -0.01250 2.05800 R16 2.06856 -0.00384 0.00000 -0.01085 -0.01085 2.05772 R17 2.61685 -0.01780 0.00000 -0.05048 -0.05047 2.56638 R18 2.23933 -0.00753 0.00000 -0.02945 -0.02941 2.20992 R19 2.26774 -0.00713 0.00000 -0.03240 -0.03236 2.23539 R20 2.61723 -0.01874 0.00000 -0.05285 -0.05284 2.56439 A1 1.89739 0.00059 0.00000 0.00090 0.00089 1.89829 A2 1.89685 0.00072 0.00000 0.00292 0.00292 1.89978 A3 1.94704 -0.00097 0.00000 -0.00449 -0.00450 1.94254 A4 1.88917 0.00054 0.00000 0.00186 0.00186 1.89103 A5 1.91927 -0.00051 0.00000 -0.00212 -0.00212 1.91714 A6 1.91304 -0.00032 0.00000 0.00116 0.00116 1.91420 A7 1.92413 0.00059 0.00000 -0.00053 -0.00064 1.92349 A8 2.03728 -0.00189 0.00000 -0.01583 -0.01584 2.02144 A9 1.93856 0.00096 0.00000 0.00612 0.00611 1.94467 A10 1.86627 0.00037 0.00000 0.00001 -0.00004 1.86623 A11 1.75285 0.00003 0.00000 0.01429 0.01428 1.76713 A12 1.92199 0.00022 0.00000 0.00022 0.00016 1.92215 A13 1.89527 0.00041 0.00000 -0.00175 -0.00176 1.89351 A14 1.98570 -0.00148 0.00000 -0.00700 -0.00698 1.97873 A15 1.94582 0.00007 0.00000 -0.00187 -0.00192 1.94390 A16 1.93413 0.00056 0.00000 -0.00028 -0.00033 1.93380 A17 1.85102 0.00017 0.00000 0.00655 0.00655 1.85757 A18 1.84730 0.00038 0.00000 0.00543 0.00545 1.85275 A19 1.90131 0.00008 0.00000 -0.00319 -0.00319 1.89812 A20 1.88464 0.00025 0.00000 0.00132 0.00133 1.88597 A21 1.97406 -0.00137 0.00000 -0.00517 -0.00517 1.96889 A22 1.86083 -0.00010 0.00000 0.00117 0.00116 1.86199 A23 1.92029 0.00060 0.00000 0.00166 0.00163 1.92192 A24 1.91894 0.00060 0.00000 0.00451 0.00451 1.92346 A25 1.94051 -0.00062 0.00000 -0.00354 -0.00355 1.93696 A26 1.92917 -0.00012 0.00000 0.00335 0.00336 1.93253 A27 1.93988 -0.00059 0.00000 -0.00374 -0.00375 1.93613 A28 1.88204 0.00047 0.00000 0.00249 0.00250 1.88453 A29 1.88494 0.00051 0.00000 0.00054 0.00053 1.88547 A30 1.88514 0.00043 0.00000 0.00114 0.00114 1.88628 A31 1.93945 -0.00179 0.00000 -0.00068 -0.00071 1.93874 A32 1.80608 0.00064 0.00000 0.00614 0.00616 1.81224 A33 2.82105 0.00017 0.00000 -0.01643 -0.01639 2.80467 A34 1.92299 -0.00197 0.00000 0.00204 0.00203 1.92502 A35 1.78660 0.00037 0.00000 0.01118 0.01122 1.79782 D1 -3.11637 0.00055 0.00000 0.02377 0.02375 -3.09262 D2 -0.98319 0.00012 0.00000 0.01141 0.01145 -0.97174 D3 1.23962 -0.00032 0.00000 0.00364 0.00361 1.24323 D4 -1.00977 0.00032 0.00000 0.02052 0.02052 -0.98926 D5 1.12341 -0.00011 0.00000 0.00817 0.00821 1.13162 D6 -2.93696 -0.00055 0.00000 0.00040 0.00037 -2.93659 D7 1.06507 0.00048 0.00000 0.02223 0.02222 1.08729 D8 -3.08493 0.00005 0.00000 0.00987 0.00991 -3.07502 D9 -0.86212 -0.00039 0.00000 0.00210 0.00207 -0.86005 D10 3.09102 0.00022 0.00000 0.01453 0.01452 3.10554 D11 -1.02953 0.00021 0.00000 0.00792 0.00793 -1.02160 D12 1.05793 -0.00028 0.00000 0.00869 0.00871 1.06664 D13 -1.02910 -0.00003 0.00000 0.00267 0.00267 -1.02644 D14 1.13353 -0.00004 0.00000 -0.00394 -0.00393 1.12960 D15 -3.06219 -0.00053 0.00000 -0.00318 -0.00314 -3.06534 D16 0.86012 0.00028 0.00000 0.01924 0.01921 0.87933 D17 3.02276 0.00027 0.00000 0.01263 0.01261 3.03537 D18 -1.17297 -0.00022 0.00000 0.01340 0.01340 -1.15957 D19 -0.98228 0.00135 0.00000 0.01546 0.01549 -0.96678 D20 -3.01758 0.00028 0.00000 0.00615 0.00610 -3.01148 D21 1.30201 -0.00023 0.00000 -0.00069 -0.00073 1.30127 D22 1.20544 -0.00011 0.00000 0.00363 0.00360 1.20904 D23 -0.80900 -0.00016 0.00000 0.00321 0.00319 -0.80581 D24 -2.93655 -0.00021 0.00000 -0.00008 -0.00010 -2.93666 D25 -2.93630 -0.00023 0.00000 -0.00404 -0.00405 -2.94035 D26 1.33244 -0.00029 0.00000 -0.00445 -0.00445 1.32799 D27 -0.79511 -0.00034 0.00000 -0.00775 -0.00775 -0.80286 D28 -0.93705 0.00045 0.00000 0.00649 0.00651 -0.93054 D29 -2.95149 0.00040 0.00000 0.00608 0.00610 -2.94539 D30 1.20414 0.00035 0.00000 0.00278 0.00281 1.20695 D31 1.36485 0.00069 0.00000 -0.01113 -0.01116 1.35369 D32 -0.69503 0.00005 0.00000 -0.01195 -0.01194 -0.70697 D33 -2.75070 -0.00085 0.00000 -0.01730 -0.01732 -2.76802 D34 1.07290 -0.00002 0.00000 -0.00006 -0.00005 1.07285 D35 -3.12065 0.00009 0.00000 0.00298 0.00298 -3.11767 D36 -1.02754 0.00015 0.00000 0.00417 0.00417 -1.02337 D37 -3.07968 -0.00043 0.00000 -0.00657 -0.00656 -3.08624 D38 -0.99005 -0.00032 0.00000 -0.00353 -0.00353 -0.99358 D39 1.10307 -0.00026 0.00000 -0.00233 -0.00234 1.10072 D40 -1.03530 0.00015 0.00000 -0.00147 -0.00146 -1.03676 D41 1.05433 0.00026 0.00000 0.00156 0.00157 1.05590 D42 -3.13574 0.00033 0.00000 0.00276 0.00276 -3.13298 D43 -1.21625 0.00034 0.00000 -0.01102 -0.01100 -1.22725 D44 0.63915 0.00180 0.00000 0.00383 0.00388 0.64304 D45 0.51128 0.00166 0.00000 0.00721 0.00726 0.51854 D46 -1.21898 -0.00034 0.00000 -0.00626 -0.00624 -1.22522 Item Value Threshold Converged? Maximum Force 0.018743 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.085547 0.001800 NO RMS Displacement 0.024805 0.001200 NO Predicted change in Energy=-2.175014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938566 1.742323 -0.816316 2 1 0 1.079415 1.086961 -1.671880 3 1 0 0.122579 2.430244 -1.032602 4 1 0 1.845914 2.323723 -0.665695 5 6 0 0.625602 0.951028 0.437559 6 1 0 0.438776 1.627757 1.273805 7 6 0 -0.573522 0.013009 0.349009 8 1 0 -0.667285 -0.520479 1.298695 9 6 0 -1.869247 0.723128 -0.000692 10 1 0 -1.812502 1.067756 -1.034760 11 1 0 -1.945148 1.616038 0.623694 12 6 0 -3.095917 -0.158524 0.190992 13 1 0 -3.197273 -0.465481 1.232632 14 1 0 -4.002127 0.375159 -0.091828 15 1 0 -3.028416 -1.057216 -0.420147 16 8 0 1.790479 0.228753 0.912807 17 8 0 2.299227 -0.571545 -0.059334 18 1 0 1.500462 -1.418382 -0.170833 19 8 0 -0.380014 -0.994649 -0.668500 20 8 0 0.452931 -1.965991 -0.216623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086889 0.000000 3 H 1.088968 1.768791 0.000000 4 H 1.088115 1.769042 1.765177 0.000000 5 C 1.515354 2.161980 2.145341 2.142574 0.000000 6 H 2.152097 3.062669 2.462413 2.495209 1.091867 7 C 2.575833 2.823042 2.869918 3.496097 1.524998 8 H 3.488882 3.802518 3.842603 4.273696 2.139730 9 C 3.096420 3.408791 2.818946 4.099580 2.543281 10 H 2.840974 2.961330 2.366626 3.885572 2.850561 11 H 3.225738 3.833741 2.771596 4.066386 2.661887 12 C 4.572192 4.738663 4.307856 5.596174 3.891222 13 H 5.116420 5.397809 4.953578 6.067705 4.153675 14 H 5.177303 5.368920 4.703364 6.190785 4.693373 15 H 4.871480 4.799856 4.739858 5.937183 4.256825 16 O 2.450819 2.814736 3.378323 2.623669 1.450682 17 O 2.788979 2.615127 3.833508 2.992614 2.316495 18 H 3.274512 2.950791 4.177694 3.790458 2.598004 19 O 3.041631 2.733095 3.480670 3.995793 2.453628 20 O 3.787752 3.439589 4.483507 4.532517 2.994456 6 7 8 9 10 6 H 0.000000 7 C 2.118350 0.000000 8 H 2.416383 1.093300 0.000000 9 C 2.787412 1.518375 2.163256 0.000000 10 H 3.272816 2.135972 3.046149 1.091460 0.000000 11 H 2.471007 2.127561 2.579393 1.092203 1.751764 12 C 4.105769 2.533154 2.693747 1.522751 2.157171 13 H 4.195735 2.809593 2.531448 2.167379 3.067487 14 H 4.812024 3.475748 3.722485 2.162999 2.482593 15 H 4.701061 2.786304 2.969419 2.165466 2.524224 16 O 1.978544 2.439860 2.598242 3.804272 4.180719 17 O 3.174187 2.959921 3.262980 4.365294 4.532668 18 H 3.534561 2.573038 2.768550 3.996242 4.231192 19 O 3.364518 1.445042 2.043825 2.369503 2.537654 20 O 3.890579 2.299997 2.374990 3.559565 3.873650 11 12 13 14 15 11 H 0.000000 12 C 2.158836 0.000000 13 H 2.504266 1.090647 0.000000 14 H 2.506574 1.089046 1.763139 0.000000 15 H 3.067469 1.088896 1.763617 1.762840 0.000000 16 O 3.995380 4.954580 5.045981 5.880902 5.162580 17 O 4.823564 5.416717 5.647295 6.372155 5.361888 18 H 4.659529 4.779629 4.994642 5.788049 4.550091 19 O 3.306827 2.968832 3.439662 3.915179 2.660757 20 O 4.391794 4.003425 4.204268 5.034293 3.603758 16 17 18 19 20 16 O 0.000000 17 O 1.358071 0.000000 18 H 1.992847 1.169441 0.000000 19 O 2.950980 2.780006 1.990832 0.000000 20 O 2.807409 2.319057 1.182917 1.357017 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935341 1.741850 -0.817346 2 1 0 1.077388 1.087201 -1.673258 3 1 0 0.117038 2.427330 -1.032631 4 1 0 1.841041 2.325987 -0.667399 5 6 0 0.626004 0.949192 0.436569 6 1 0 0.437896 1.625074 1.273212 7 6 0 -0.570316 0.007521 0.348853 8 1 0 -0.661534 -0.526559 1.298454 9 6 0 -1.868549 0.713768 0.000618 10 1 0 -1.813849 1.058903 -1.033391 11 1 0 -1.946599 1.606239 0.625367 12 6 0 -3.092321 -0.171712 0.193181 13 1 0 -3.191741 -0.479316 1.234818 14 1 0 -4.000436 0.359275 -0.088602 15 1 0 -3.022641 -1.069995 -0.418315 16 8 0 1.793547 0.230346 0.910472 17 8 0 2.303825 -0.568070 -0.062413 18 1 0 1.507560 -1.417322 -0.173429 19 8 0 -0.374682 -0.999209 -0.669168 20 8 0 0.461675 -1.968133 -0.218400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4736440 1.2280093 0.9577616 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.0482080834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 520.0359140186 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000417 -0.000528 -0.001785 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831111434 A.U. after 18 cycles NFock= 18 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001931 0.000097274 -0.000087060 2 1 -0.000084051 0.000004699 -0.000023120 3 1 0.000039734 0.000054687 0.000045129 4 1 0.000061169 -0.000049500 -0.000028947 5 6 -0.000134439 0.000338922 0.000170959 6 1 -0.000155383 0.000029019 -0.000041106 7 6 -0.000100305 0.000119715 0.000130813 8 1 -0.000054252 0.000080297 0.000052780 9 6 -0.000068977 0.000150070 -0.000009594 10 1 -0.000005603 -0.000050302 -0.000007199 11 1 0.000006185 0.000023007 0.000007084 12 6 -0.000074149 -0.000026247 -0.000005863 13 1 0.000010623 -0.000017675 0.000018124 14 1 -0.000025439 0.000008575 -0.000009200 15 1 0.000003570 -0.000014926 0.000000439 16 8 -0.000128586 0.000504486 0.000971443 17 8 0.000738180 -0.000623675 -0.000864571 18 1 0.000118821 -0.000122899 -0.000084922 19 8 -0.000877289 0.000645022 -0.000666087 20 8 0.000728262 -0.001150550 0.000430897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150550 RMS 0.000339636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489472 RMS 0.000224718 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21382 0.00134 0.00166 0.00185 0.00283 Eigenvalues --- 0.00679 0.01629 0.02229 0.03351 0.03566 Eigenvalues --- 0.03774 0.03822 0.04386 0.04446 0.04510 Eigenvalues --- 0.04553 0.05339 0.05811 0.06444 0.07166 Eigenvalues --- 0.07242 0.07864 0.10538 0.11806 0.12129 Eigenvalues --- 0.12223 0.12909 0.13851 0.14319 0.15391 Eigenvalues --- 0.16015 0.18225 0.19560 0.20324 0.21001 Eigenvalues --- 0.22691 0.23796 0.23923 0.25170 0.26192 Eigenvalues --- 0.28337 0.29823 0.30688 0.32233 0.32650 Eigenvalues --- 0.32753 0.32980 0.33007 0.33140 0.33373 Eigenvalues --- 0.33591 0.33735 0.34248 0.38513 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64515 0.63564 -0.26994 0.26965 -0.08038 R7 D21 A32 D31 A35 1 0.07212 -0.05100 0.04534 0.04432 -0.04154 RFO step: Lambda0=4.018186339D-10 Lambda=-3.72976645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453960 RMS(Int)= 0.00025486 Iteration 2 RMS(Cart)= 0.00026404 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00000 0.00000 0.00009 0.00009 2.05401 R2 2.05785 0.00000 0.00000 -0.00002 -0.00002 2.05783 R3 2.05624 0.00002 0.00000 -0.00005 -0.00005 2.05619 R4 2.86360 0.00013 0.00000 0.00077 0.00077 2.86437 R5 2.06333 0.00001 0.00000 -0.00004 -0.00004 2.06329 R6 2.88183 0.00026 0.00000 0.00101 0.00101 2.88284 R7 2.74139 0.00057 0.00000 0.00049 0.00049 2.74189 R8 2.06604 0.00001 0.00000 -0.00003 -0.00003 2.06601 R9 2.86931 0.00017 0.00000 0.00070 0.00070 2.87002 R10 2.73073 0.00051 0.00000 0.00103 0.00103 2.73176 R11 2.06256 -0.00001 0.00000 -0.00004 -0.00004 2.06252 R12 2.06397 0.00002 0.00000 -0.00001 -0.00001 2.06395 R13 2.87758 0.00010 0.00000 0.00024 0.00024 2.87782 R14 2.06102 0.00002 0.00000 0.00001 0.00001 2.06104 R15 2.05800 0.00003 0.00000 0.00001 0.00001 2.05801 R16 2.05772 0.00001 0.00000 -0.00002 -0.00002 2.05770 R17 2.56638 0.00135 0.00000 0.00387 0.00387 2.57025 R18 2.20992 0.00025 0.00000 0.00072 0.00072 2.21065 R19 2.23539 0.00026 0.00000 0.00057 0.00057 2.23596 R20 2.56439 0.00149 0.00000 0.00439 0.00439 2.56878 A1 1.89829 0.00000 0.00000 0.00017 0.00017 1.89845 A2 1.89978 0.00000 0.00000 -0.00031 -0.00031 1.89947 A3 1.94254 0.00000 0.00000 0.00121 0.00121 1.94375 A4 1.89103 0.00000 0.00000 0.00017 0.00017 1.89121 A5 1.91714 0.00000 0.00000 -0.00104 -0.00104 1.91610 A6 1.91420 0.00000 0.00000 -0.00022 -0.00022 1.91398 A7 1.92349 -0.00003 0.00000 -0.00028 -0.00029 1.92320 A8 2.02144 0.00004 0.00000 -0.00184 -0.00183 2.01960 A9 1.94467 -0.00003 0.00000 0.00116 0.00117 1.94583 A10 1.86623 -0.00003 0.00000 -0.00074 -0.00075 1.86549 A11 1.76713 0.00006 0.00000 0.00132 0.00132 1.76846 A12 1.92215 -0.00001 0.00000 0.00072 0.00071 1.92286 A13 1.89351 -0.00006 0.00000 0.00058 0.00058 1.89408 A14 1.97873 0.00007 0.00000 -0.00168 -0.00167 1.97706 A15 1.94390 0.00000 0.00000 0.00153 0.00152 1.94542 A16 1.93380 -0.00003 0.00000 -0.00018 -0.00018 1.93362 A17 1.85757 0.00003 0.00000 0.00139 0.00139 1.85897 A18 1.85275 -0.00001 0.00000 -0.00147 -0.00146 1.85128 A19 1.89812 -0.00001 0.00000 -0.00086 -0.00086 1.89725 A20 1.88597 0.00000 0.00000 0.00002 0.00002 1.88599 A21 1.96889 0.00001 0.00000 0.00014 0.00014 1.96903 A22 1.86199 0.00001 0.00000 0.00034 0.00034 1.86233 A23 1.92192 -0.00002 0.00000 0.00004 0.00004 1.92196 A24 1.92346 0.00000 0.00000 0.00032 0.00032 1.92378 A25 1.93696 -0.00001 0.00000 -0.00010 -0.00010 1.93686 A26 1.93253 0.00001 0.00000 0.00017 0.00017 1.93270 A27 1.93613 0.00000 0.00000 -0.00017 -0.00017 1.93597 A28 1.88453 0.00000 0.00000 0.00022 0.00022 1.88475 A29 1.88547 -0.00001 0.00000 -0.00020 -0.00020 1.88527 A30 1.88628 0.00000 0.00000 0.00009 0.00009 1.88637 A31 1.93874 0.00018 0.00000 -0.00073 -0.00074 1.93800 A32 1.81224 -0.00006 0.00000 -0.00232 -0.00233 1.80991 A33 2.80467 -0.00010 0.00000 -0.00282 -0.00284 2.80182 A34 1.92502 0.00015 0.00000 0.00102 0.00101 1.92603 A35 1.79782 0.00001 0.00000 0.00060 0.00057 1.79840 D1 -3.09262 0.00008 0.00000 0.04128 0.04128 -3.05134 D2 -0.97174 0.00005 0.00000 0.03873 0.03873 -0.93301 D3 1.24323 0.00004 0.00000 0.03921 0.03920 1.28243 D4 -0.98926 0.00008 0.00000 0.04158 0.04158 -0.94767 D5 1.13162 0.00005 0.00000 0.03903 0.03903 1.17066 D6 -2.93659 0.00004 0.00000 0.03951 0.03950 -2.89709 D7 1.08729 0.00008 0.00000 0.04103 0.04103 1.12831 D8 -3.07502 0.00004 0.00000 0.03848 0.03848 -3.03654 D9 -0.86005 0.00004 0.00000 0.03895 0.03895 -0.82110 D10 3.10554 0.00004 0.00000 0.00952 0.00952 3.11506 D11 -1.02160 0.00001 0.00000 0.00856 0.00856 -1.01304 D12 1.06664 0.00004 0.00000 0.00659 0.00660 1.07324 D13 -1.02644 0.00001 0.00000 0.00732 0.00732 -1.01912 D14 1.12960 -0.00002 0.00000 0.00636 0.00636 1.13596 D15 -3.06534 0.00001 0.00000 0.00439 0.00440 -3.06094 D16 0.87933 0.00006 0.00000 0.00880 0.00880 0.88813 D17 3.03537 0.00003 0.00000 0.00784 0.00784 3.04321 D18 -1.15957 0.00006 0.00000 0.00588 0.00588 -1.15369 D19 -0.96678 -0.00002 0.00000 0.00457 0.00457 -0.96221 D20 -3.01148 -0.00001 0.00000 0.00369 0.00369 -3.00779 D21 1.30127 0.00000 0.00000 0.00363 0.00363 1.30490 D22 1.20904 0.00005 0.00000 0.00078 0.00078 1.20982 D23 -0.80581 0.00004 0.00000 0.00082 0.00082 -0.80499 D24 -2.93666 0.00002 0.00000 0.00031 0.00031 -2.93635 D25 -2.94035 0.00000 0.00000 0.00019 0.00019 -2.94016 D26 1.32799 -0.00001 0.00000 0.00023 0.00023 1.32822 D27 -0.80286 -0.00002 0.00000 -0.00028 -0.00028 -0.80314 D28 -0.93054 0.00001 0.00000 0.00093 0.00093 -0.92961 D29 -2.94539 0.00000 0.00000 0.00096 0.00097 -2.94442 D30 1.20695 -0.00001 0.00000 0.00045 0.00045 1.20741 D31 1.35369 -0.00011 0.00000 -0.00752 -0.00753 1.34616 D32 -0.70697 -0.00006 0.00000 -0.00989 -0.00989 -0.71687 D33 -2.76802 -0.00004 0.00000 -0.00964 -0.00964 -2.77766 D34 1.07285 0.00000 0.00000 -0.00070 -0.00070 1.07215 D35 -3.11767 0.00001 0.00000 -0.00038 -0.00038 -3.11806 D36 -1.02337 0.00001 0.00000 -0.00027 -0.00027 -1.02364 D37 -3.08624 -0.00002 0.00000 -0.00169 -0.00169 -3.08793 D38 -0.99358 -0.00001 0.00000 -0.00137 -0.00137 -0.99495 D39 1.10072 0.00000 0.00000 -0.00126 -0.00126 1.09947 D40 -1.03676 -0.00001 0.00000 -0.00105 -0.00105 -1.03781 D41 1.05590 0.00000 0.00000 -0.00073 -0.00073 1.05517 D42 -3.13298 0.00000 0.00000 -0.00062 -0.00062 -3.13359 D43 -1.22725 -0.00010 0.00000 -0.00567 -0.00565 -1.23290 D44 0.64304 -0.00016 0.00000 -0.01366 -0.01367 0.62937 D45 0.51854 -0.00012 0.00000 0.01864 0.01864 0.53718 D46 -1.22522 -0.00004 0.00000 -0.00329 -0.00329 -1.22851 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.086753 0.001800 NO RMS Displacement 0.014539 0.001200 NO Predicted change in Energy=-1.894600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932725 1.743676 -0.813941 2 1 0 1.033508 1.093310 -1.678982 3 1 0 0.132851 2.457830 -1.003706 4 1 0 1.860566 2.295981 -0.679765 5 6 0 0.625361 0.950452 0.440591 6 1 0 0.437878 1.626344 1.277339 7 6 0 -0.573394 0.011034 0.352655 8 1 0 -0.670916 -0.517652 1.304628 9 6 0 -1.867484 0.721183 -0.004569 10 1 0 -1.806349 1.060173 -1.040227 11 1 0 -1.944118 1.617329 0.615061 12 6 0 -3.096007 -0.158088 0.187184 13 1 0 -3.200661 -0.460643 1.229792 14 1 0 -4.000745 0.375429 -0.100635 15 1 0 -3.027638 -1.059474 -0.419858 16 8 0 1.792540 0.229364 0.912782 17 8 0 2.303544 -0.566233 -0.064877 18 1 0 1.508248 -1.417229 -0.173493 19 8 0 -0.379184 -1.000896 -0.661248 20 8 0 0.461776 -1.968279 -0.208748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086935 0.000000 3 H 1.088956 1.768924 0.000000 4 H 1.088087 1.768863 1.765256 0.000000 5 C 1.515759 2.163234 2.144936 2.142750 0.000000 6 H 2.152229 3.062471 2.446952 2.510519 1.091846 7 C 2.575148 2.807312 2.885362 3.494429 1.525533 8 H 3.489068 3.795021 3.850707 4.273493 2.140612 9 C 3.088971 3.370147 2.831177 4.102954 2.542638 10 H 2.832121 2.910995 2.390665 3.886312 2.849223 11 H 3.214691 3.795193 2.764173 4.075876 2.660336 12 C 4.566140 4.701219 4.322820 5.598363 3.891227 13 H 5.110846 5.366929 4.961684 6.071359 4.153609 14 H 5.169142 5.324494 4.715777 6.195069 4.693020 15 H 4.868000 4.765793 4.764557 5.934742 4.257297 16 O 2.452344 2.835449 3.375434 2.609931 1.450944 17 O 2.788533 2.640532 3.839045 2.960842 2.317785 18 H 3.276082 2.965582 4.194884 3.764089 2.600481 19 O 3.045832 2.723450 3.513153 3.985752 2.455792 20 O 3.790337 3.444095 4.508946 4.512470 2.994560 6 7 8 9 10 6 H 0.000000 7 C 2.118239 0.000000 8 H 2.413894 1.093285 0.000000 9 C 2.788780 1.518747 2.163443 0.000000 10 H 3.275395 2.135648 3.045831 1.091440 0.000000 11 H 2.472367 2.127893 2.579669 1.092196 1.751966 12 C 4.106212 2.533685 2.694260 1.522877 2.157293 13 H 4.194847 2.809694 2.531494 2.167422 3.067568 14 H 4.813001 3.476348 3.722919 2.163233 2.483361 15 H 4.701478 2.786769 2.970112 2.165448 2.523749 16 O 1.979789 2.441117 2.603879 3.805154 4.178096 17 O 3.176420 2.963839 3.274953 4.365611 4.526337 18 H 3.537505 2.578759 2.782596 3.999614 4.227920 19 O 3.365724 1.445586 2.045312 2.368929 2.535435 20 O 3.889773 2.303134 2.382775 3.563755 3.873922 11 12 13 14 15 11 H 0.000000 12 C 2.159174 0.000000 13 H 2.504948 1.090653 0.000000 14 H 2.506841 1.089051 1.763289 0.000000 15 H 3.067630 1.088886 1.763485 1.762892 0.000000 16 O 3.997211 4.957267 5.050610 5.883069 5.164412 17 O 4.824199 5.420818 5.655404 6.374329 5.365706 18 H 4.663603 4.786929 5.005806 5.793785 4.556638 19 O 3.306522 2.968382 3.439279 3.914622 2.660077 20 O 4.395859 4.011405 4.213764 5.041701 3.611995 16 17 18 19 20 16 O 0.000000 17 O 1.360117 0.000000 18 H 1.993009 1.169824 0.000000 19 O 2.950846 2.782377 1.993399 0.000000 20 O 2.803283 2.319169 1.183217 1.359338 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926102 1.745576 -0.814221 2 1 0 1.028052 1.097082 -1.680530 3 1 0 0.123081 2.456859 -1.001464 4 1 0 1.851956 2.301345 -0.680626 5 6 0 0.623960 0.949011 0.439462 6 1 0 0.435163 1.622734 1.277662 7 6 0 -0.571189 0.004976 0.351891 8 1 0 -0.665041 -0.525704 1.303123 9 6 0 -1.868681 0.710568 -0.002007 10 1 0 -1.810598 1.051552 -1.037187 11 1 0 -1.947864 1.605352 0.619270 12 6 0 -3.093377 -0.173913 0.190261 13 1 0 -3.195113 -0.478647 1.232523 14 1 0 -4.000704 0.356482 -0.095170 15 1 0 -3.022418 -1.073991 -0.418423 16 8 0 1.794774 0.231781 0.908516 17 8 0 2.307335 -0.560118 -0.071328 18 1 0 1.515255 -1.414090 -0.180089 19 8 0 -0.374618 -1.004454 -0.664046 20 8 0 0.470928 -1.969244 -0.214567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4731148 1.2276823 0.9568030 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8542841007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 519.8419801230 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000110 -0.000334 -0.000973 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831122593 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052475 -0.000015593 0.000003785 2 1 0.000044599 -0.000017876 -0.000015935 3 1 -0.000048505 -0.000010786 -0.000037657 4 1 -0.000008014 0.000038711 -0.000001891 5 6 -0.000110465 -0.000045874 -0.000097943 6 1 0.000074292 -0.000018475 0.000048235 7 6 0.000014440 0.000040785 0.000073868 8 1 0.000026390 -0.000054976 -0.000013330 9 6 0.000012630 -0.000034263 -0.000005189 10 1 0.000006525 0.000038135 -0.000014023 11 1 -0.000009139 0.000011233 0.000015573 12 6 0.000011907 -0.000011238 0.000008088 13 1 -0.000010069 0.000001584 0.000020016 14 1 -0.000014844 0.000013103 -0.000001145 15 1 -0.000006033 -0.000012681 -0.000010846 16 8 0.000108616 -0.000093986 -0.000135750 17 8 -0.000083822 0.000132788 0.000161909 18 1 -0.000027527 0.000037034 0.000044831 19 8 0.000193174 -0.000170921 0.000065543 20 8 -0.000226628 0.000173294 -0.000108140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226628 RMS 0.000072729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299873 RMS 0.000044546 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.21382 0.00158 0.00169 0.00198 0.00297 Eigenvalues --- 0.00694 0.01637 0.02230 0.03351 0.03566 Eigenvalues --- 0.03774 0.03835 0.04386 0.04446 0.04510 Eigenvalues --- 0.04553 0.05340 0.05811 0.06444 0.07167 Eigenvalues --- 0.07241 0.07865 0.10538 0.11805 0.12129 Eigenvalues --- 0.12223 0.12907 0.13851 0.14319 0.15391 Eigenvalues --- 0.16015 0.18226 0.19562 0.20327 0.21002 Eigenvalues --- 0.22692 0.23798 0.23925 0.25170 0.26188 Eigenvalues --- 0.28337 0.29824 0.30699 0.32233 0.32650 Eigenvalues --- 0.32753 0.32985 0.33007 0.33144 0.33373 Eigenvalues --- 0.33594 0.33739 0.34251 0.38395 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64524 0.63551 -0.27012 0.26966 -0.08015 R7 D21 A32 D31 A35 1 0.07218 -0.05109 0.04492 0.04442 -0.04163 RFO step: Lambda0=6.886922005D-10 Lambda=-5.28719282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538135 RMS(Int)= 0.00003276 Iteration 2 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00003 0.00000 0.00002 0.00002 2.05403 R2 2.05783 0.00004 0.00000 0.00008 0.00008 2.05790 R3 2.05619 0.00001 0.00000 0.00005 0.00005 2.05623 R4 2.86437 0.00005 0.00000 -0.00010 -0.00010 2.86427 R5 2.06329 0.00001 0.00000 0.00004 0.00004 2.06333 R6 2.88284 -0.00002 0.00000 -0.00021 -0.00021 2.88263 R7 2.74189 -0.00002 0.00000 0.00049 0.00049 2.74238 R8 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R9 2.87002 0.00001 0.00000 -0.00007 -0.00007 2.86995 R10 2.73176 -0.00002 0.00000 0.00014 0.00014 2.73190 R11 2.06252 0.00003 0.00000 0.00005 0.00005 2.06257 R12 2.06395 0.00002 0.00000 0.00006 0.00006 2.06401 R13 2.87782 0.00002 0.00000 0.00008 0.00008 2.87790 R14 2.06104 0.00002 0.00000 0.00005 0.00005 2.06108 R15 2.05801 0.00002 0.00000 0.00006 0.00006 2.05807 R16 2.05770 0.00002 0.00000 0.00004 0.00004 2.05774 R17 2.57025 -0.00025 0.00000 -0.00053 -0.00053 2.56972 R18 2.21065 0.00002 0.00000 0.00014 0.00014 2.21079 R19 2.23596 0.00003 0.00000 0.00025 0.00025 2.23620 R20 2.56878 -0.00030 0.00000 -0.00063 -0.00063 2.56815 A1 1.89845 -0.00001 0.00000 -0.00011 -0.00011 1.89834 A2 1.89947 -0.00001 0.00000 0.00010 0.00010 1.89957 A3 1.94375 0.00000 0.00000 -0.00051 -0.00051 1.94325 A4 1.89121 -0.00001 0.00000 -0.00001 -0.00001 1.89120 A5 1.91610 0.00000 0.00000 0.00036 0.00036 1.91646 A6 1.91398 0.00002 0.00000 0.00018 0.00018 1.91416 A7 1.92320 0.00003 0.00000 0.00033 0.00033 1.92353 A8 2.01960 -0.00001 0.00000 0.00073 0.00074 2.02034 A9 1.94583 0.00000 0.00000 -0.00054 -0.00054 1.94529 A10 1.86549 0.00000 0.00000 0.00026 0.00026 1.86574 A11 1.76846 -0.00004 0.00000 -0.00066 -0.00066 1.76780 A12 1.92286 0.00002 0.00000 -0.00026 -0.00027 1.92259 A13 1.89408 0.00003 0.00000 -0.00014 -0.00014 1.89394 A14 1.97706 -0.00003 0.00000 0.00059 0.00059 1.97765 A15 1.94542 0.00000 0.00000 -0.00057 -0.00057 1.94486 A16 1.93362 0.00001 0.00000 0.00006 0.00006 1.93368 A17 1.85897 -0.00002 0.00000 -0.00054 -0.00054 1.85842 A18 1.85128 0.00001 0.00000 0.00054 0.00054 1.85182 A19 1.89725 0.00000 0.00000 0.00036 0.00036 1.89761 A20 1.88599 0.00000 0.00000 -0.00009 -0.00009 1.88590 A21 1.96903 0.00001 0.00000 -0.00002 -0.00002 1.96901 A22 1.86233 -0.00001 0.00000 -0.00010 -0.00010 1.86223 A23 1.92196 0.00001 0.00000 0.00000 0.00000 1.92196 A24 1.92378 -0.00001 0.00000 -0.00015 -0.00015 1.92363 A25 1.93686 0.00001 0.00000 0.00004 0.00004 1.93690 A26 1.93270 -0.00001 0.00000 -0.00012 -0.00012 1.93258 A27 1.93597 0.00001 0.00000 0.00009 0.00009 1.93605 A28 1.88475 0.00000 0.00000 -0.00007 -0.00007 1.88469 A29 1.88527 0.00000 0.00000 0.00007 0.00007 1.88534 A30 1.88637 0.00000 0.00000 -0.00001 -0.00001 1.88635 A31 1.93800 -0.00004 0.00000 0.00028 0.00028 1.93828 A32 1.80991 0.00001 0.00000 0.00074 0.00074 1.81065 A33 2.80182 0.00005 0.00000 0.00152 0.00152 2.80334 A34 1.92603 -0.00004 0.00000 -0.00045 -0.00045 1.92558 A35 1.79840 -0.00001 0.00000 -0.00027 -0.00028 1.79812 D1 -3.05134 -0.00004 0.00000 -0.01466 -0.01466 -3.06600 D2 -0.93301 -0.00002 0.00000 -0.01352 -0.01352 -0.94653 D3 1.28243 -0.00001 0.00000 -0.01375 -0.01375 1.26868 D4 -0.94767 -0.00005 0.00000 -0.01489 -0.01489 -0.96257 D5 1.17066 -0.00003 0.00000 -0.01376 -0.01376 1.15690 D6 -2.89709 -0.00002 0.00000 -0.01399 -0.01399 -2.91108 D7 1.12831 -0.00004 0.00000 -0.01458 -0.01458 1.11374 D8 -3.03654 -0.00002 0.00000 -0.01344 -0.01344 -3.04998 D9 -0.82110 -0.00001 0.00000 -0.01367 -0.01367 -0.83477 D10 3.11506 -0.00004 0.00000 -0.00420 -0.00420 3.11086 D11 -1.01304 -0.00002 0.00000 -0.00383 -0.00383 -1.01687 D12 1.07324 -0.00003 0.00000 -0.00313 -0.00313 1.07011 D13 -1.01912 0.00000 0.00000 -0.00308 -0.00308 -1.02220 D14 1.13596 0.00001 0.00000 -0.00270 -0.00270 1.13326 D15 -3.06094 0.00000 0.00000 -0.00200 -0.00200 -3.06294 D16 0.88813 -0.00004 0.00000 -0.00383 -0.00383 0.88430 D17 3.04321 -0.00003 0.00000 -0.00346 -0.00346 3.03976 D18 -1.15369 -0.00003 0.00000 -0.00275 -0.00275 -1.15645 D19 -0.96221 0.00000 0.00000 -0.00154 -0.00154 -0.96375 D20 -3.00779 -0.00001 0.00000 -0.00133 -0.00133 -3.00912 D21 1.30490 0.00000 0.00000 -0.00120 -0.00120 1.30369 D22 1.20982 -0.00003 0.00000 -0.00113 -0.00113 1.20869 D23 -0.80499 -0.00002 0.00000 -0.00116 -0.00116 -0.80615 D24 -2.93635 -0.00001 0.00000 -0.00089 -0.00089 -2.93724 D25 -2.94016 0.00000 0.00000 -0.00085 -0.00085 -2.94100 D26 1.32822 0.00001 0.00000 -0.00087 -0.00087 1.32734 D27 -0.80314 0.00001 0.00000 -0.00061 -0.00061 -0.80375 D28 -0.92961 -0.00001 0.00000 -0.00116 -0.00116 -0.93077 D29 -2.94442 -0.00001 0.00000 -0.00119 -0.00119 -2.94561 D30 1.20741 0.00000 0.00000 -0.00092 -0.00092 1.20649 D31 1.34616 0.00005 0.00000 0.00298 0.00298 1.34914 D32 -0.71687 0.00002 0.00000 0.00379 0.00379 -0.71308 D33 -2.77766 0.00002 0.00000 0.00372 0.00372 -2.77394 D34 1.07215 0.00000 0.00000 -0.00009 -0.00009 1.07206 D35 -3.11806 0.00000 0.00000 -0.00023 -0.00023 -3.11829 D36 -1.02364 -0.00001 0.00000 -0.00027 -0.00027 -1.02391 D37 -3.08793 0.00001 0.00000 0.00036 0.00036 -3.08757 D38 -0.99495 0.00001 0.00000 0.00022 0.00022 -0.99473 D39 1.09947 0.00000 0.00000 0.00018 0.00018 1.09965 D40 -1.03781 0.00000 0.00000 0.00015 0.00015 -1.03766 D41 1.05517 0.00000 0.00000 0.00001 0.00001 1.05518 D42 -3.13359 -0.00001 0.00000 -0.00003 -0.00003 -3.13363 D43 -1.23290 0.00007 0.00000 0.00253 0.00253 -1.23037 D44 0.62937 0.00004 0.00000 0.00481 0.00481 0.63418 D45 0.53718 0.00002 0.00000 -0.00714 -0.00714 0.53004 D46 -1.22851 0.00002 0.00000 0.00158 0.00158 -1.22693 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.031353 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-2.648582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935096 1.743019 -0.815249 2 1 0 1.050099 1.090279 -1.676731 3 1 0 0.129406 2.447946 -1.014883 4 1 0 1.855892 2.305646 -0.675341 5 6 0 0.625391 0.951016 0.439416 6 1 0 0.438113 1.627406 1.275836 7 6 0 -0.573517 0.011976 0.351502 8 1 0 -0.669428 -0.518583 1.302607 9 6 0 -1.868423 0.722117 -0.002625 10 1 0 -1.808875 1.064016 -1.037446 11 1 0 -1.945031 1.616574 0.619497 12 6 0 -3.096184 -0.158463 0.188329 13 1 0 -3.199507 -0.463700 1.230313 14 1 0 -4.001564 0.375333 -0.097058 15 1 0 -3.028068 -1.058257 -0.421138 16 8 0 1.791987 0.229545 0.913262 17 8 0 2.302576 -0.568314 -0.062378 18 1 0 1.505617 -1.417698 -0.172216 19 8 0 -0.379707 -0.998492 -0.664037 20 8 0 0.458624 -1.967753 -0.211678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086944 0.000000 3 H 1.088996 1.768892 0.000000 4 H 1.088113 1.768955 1.765303 0.000000 5 C 1.515708 2.162835 2.145178 2.142858 0.000000 6 H 2.152439 3.062791 2.452750 2.505434 1.091867 7 C 2.575604 2.812935 2.880115 3.495334 1.525420 8 H 3.489220 3.797588 3.848272 4.273850 2.140415 9 C 3.092299 3.384664 2.827450 4.102516 2.543011 10 H 2.835453 2.929694 2.381744 3.886294 2.849481 11 H 3.220189 3.810572 2.768695 4.074119 2.661291 12 C 4.568809 4.714814 4.318045 5.598287 3.891543 13 H 5.113597 5.378189 4.959864 6.071067 4.154129 14 H 5.172715 5.340957 4.712010 6.194378 4.693392 15 H 4.869203 4.777465 4.755590 5.935784 4.257404 16 O 2.452063 2.828308 3.376866 2.614945 1.451205 17 O 2.789100 2.631686 3.837677 2.972356 2.317997 18 H 3.275533 2.959901 4.188944 3.773476 2.599942 19 O 3.044250 2.726328 3.501460 3.989406 2.455283 20 O 3.789611 3.442061 4.500213 4.519876 2.995153 6 7 8 9 10 6 H 0.000000 7 C 2.118349 0.000000 8 H 2.415085 1.093294 0.000000 9 C 2.788211 1.518712 2.163459 0.000000 10 H 3.273780 2.135901 3.046113 1.091465 0.000000 11 H 2.471897 2.127818 2.579283 1.092227 1.751948 12 C 4.106489 2.533677 2.694521 1.522918 2.157346 13 H 4.196079 2.809697 2.531707 2.167506 3.067654 14 H 4.812822 3.476311 3.723074 2.163208 2.483244 15 H 4.701799 2.786967 2.970812 2.165562 2.523947 16 O 1.979508 2.441008 2.601894 3.805270 4.179451 17 O 3.176197 2.963098 3.270851 4.366465 4.529822 18 H 3.536818 2.577023 2.777469 3.998964 4.230057 19 O 3.365602 1.445658 2.044979 2.369437 2.536906 20 O 3.890795 2.302566 2.380263 3.562899 3.874927 11 12 13 14 15 11 H 0.000000 12 C 2.159123 0.000000 13 H 2.504864 1.090677 0.000000 14 H 2.506683 1.089081 1.763289 0.000000 15 H 3.067672 1.088907 1.763570 1.762925 0.000000 16 O 3.996931 4.956843 5.049369 5.882792 5.164493 17 O 4.825024 5.420096 5.652868 6.374469 5.365120 18 H 4.662681 4.784583 5.001539 5.792207 4.554718 19 O 3.307003 2.968404 3.438871 3.914934 2.660148 20 O 4.394976 4.008765 4.209921 5.039491 3.609443 16 17 18 19 20 16 O 0.000000 17 O 1.359835 0.000000 18 H 1.993409 1.169898 0.000000 19 O 2.951644 2.782389 1.993005 0.000000 20 O 2.805612 2.319671 1.183347 1.359005 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929678 1.743971 -0.815979 2 1 0 1.045805 1.092652 -1.678386 3 1 0 0.121152 2.446203 -1.013634 4 1 0 1.848630 2.309771 -0.676740 5 6 0 0.624656 0.949395 0.438206 6 1 0 0.436133 1.624131 1.275682 7 6 0 -0.570967 0.006116 0.350922 8 1 0 -0.663582 -0.525890 1.301545 9 6 0 -1.868947 0.711967 -0.000516 10 1 0 -1.812131 1.055279 -1.035022 11 1 0 -1.947900 1.605418 0.622758 12 6 0 -3.093231 -0.173280 0.191177 13 1 0 -3.193945 -0.480099 1.232952 14 1 0 -4.000951 0.357560 -0.092286 15 1 0 -3.022733 -1.072114 -0.419435 16 8 0 1.794541 0.231610 0.909533 17 8 0 2.306612 -0.563260 -0.067768 18 1 0 1.512579 -1.415400 -0.177451 19 8 0 -0.374959 -1.002464 -0.666072 20 8 0 0.467531 -1.969202 -0.216048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726624 1.2274205 0.9569152 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8461999478 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 519.8338995869 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000116 0.000362 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831125124 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000475 -0.000006430 0.000001424 2 1 -0.000005226 0.000004033 -0.000003788 3 1 -0.000002355 0.000000306 0.000001610 4 1 0.000001846 -0.000001579 -0.000001019 5 6 0.000013990 -0.000006624 -0.000003275 6 1 0.000000734 0.000001971 -0.000001446 7 6 0.000003130 -0.000005876 -0.000005015 8 1 0.000000953 0.000000538 0.000000783 9 6 0.000000717 -0.000001488 -0.000000798 10 1 -0.000000251 -0.000000373 -0.000000384 11 1 0.000000976 0.000001557 0.000000575 12 6 0.000000709 0.000001512 0.000001813 13 1 0.000000293 0.000001238 0.000002617 14 1 -0.000000546 0.000001172 0.000001836 15 1 -0.000000724 0.000000032 0.000001754 16 8 -0.000000004 -0.000013252 -0.000024801 17 8 -0.000013778 0.000013227 0.000020894 18 1 -0.000002553 0.000000781 -0.000001940 19 8 0.000020720 -0.000019136 0.000016457 20 8 -0.000019105 0.000028390 -0.000007298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028390 RMS 0.000008533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035082 RMS 0.000005365 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21382 0.00159 0.00170 0.00204 0.00301 Eigenvalues --- 0.00697 0.01634 0.02230 0.03351 0.03567 Eigenvalues --- 0.03774 0.03830 0.04386 0.04447 0.04510 Eigenvalues --- 0.04553 0.05339 0.05812 0.06444 0.07166 Eigenvalues --- 0.07242 0.07864 0.10538 0.11805 0.12129 Eigenvalues --- 0.12223 0.12910 0.13851 0.14319 0.15391 Eigenvalues --- 0.16015 0.18226 0.19562 0.20325 0.21001 Eigenvalues --- 0.22692 0.23797 0.23925 0.25170 0.26193 Eigenvalues --- 0.28337 0.29824 0.30694 0.32233 0.32650 Eigenvalues --- 0.32753 0.32984 0.33007 0.33142 0.33373 Eigenvalues --- 0.33593 0.33737 0.34249 0.38520 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64521 0.63556 -0.27007 0.26962 -0.08025 R7 D21 A32 D31 A35 1 0.07216 -0.05106 0.04510 0.04438 -0.04162 RFO step: Lambda0=4.620193117D-12 Lambda=-2.55265937D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032117 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R2 2.05790 0.00000 0.00000 0.00001 0.00001 2.05791 R3 2.05623 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.86427 0.00000 0.00000 0.00000 0.00000 2.86427 R5 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R6 2.88263 0.00000 0.00000 0.00000 0.00000 2.88263 R7 2.74238 -0.00001 0.00000 -0.00006 -0.00006 2.74232 R8 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R9 2.86995 0.00000 0.00000 0.00000 0.00000 2.86995 R10 2.73190 -0.00001 0.00000 -0.00002 -0.00002 2.73188 R11 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R12 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R13 2.87790 0.00000 0.00000 0.00000 0.00000 2.87790 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R16 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R17 2.56972 -0.00003 0.00000 -0.00009 -0.00009 2.56963 R18 2.21079 -0.00001 0.00000 -0.00001 -0.00001 2.21078 R19 2.23620 -0.00001 0.00000 -0.00003 -0.00003 2.23617 R20 2.56815 -0.00004 0.00000 -0.00011 -0.00011 2.56804 A1 1.89834 0.00000 0.00000 -0.00003 -0.00003 1.89831 A2 1.89957 0.00000 0.00000 0.00001 0.00001 1.89958 A3 1.94325 0.00001 0.00000 0.00009 0.00009 1.94334 A4 1.89120 0.00000 0.00000 0.00000 0.00000 1.89120 A5 1.91646 -0.00001 0.00000 -0.00007 -0.00007 1.91638 A6 1.91416 0.00000 0.00000 -0.00001 -0.00001 1.91416 A7 1.92353 0.00000 0.00000 -0.00005 -0.00005 1.92347 A8 2.02034 0.00000 0.00000 -0.00003 -0.00003 2.02031 A9 1.94529 0.00001 0.00000 0.00007 0.00007 1.94536 A10 1.86574 0.00000 0.00000 -0.00001 -0.00001 1.86574 A11 1.76780 0.00000 0.00000 0.00000 0.00000 1.76780 A12 1.92259 0.00000 0.00000 0.00002 0.00002 1.92262 A13 1.89394 0.00000 0.00000 0.00001 0.00001 1.89396 A14 1.97765 0.00000 0.00000 -0.00002 -0.00002 1.97763 A15 1.94486 0.00000 0.00000 0.00001 0.00001 1.94486 A16 1.93368 0.00000 0.00000 0.00003 0.00003 1.93370 A17 1.85842 0.00000 0.00000 0.00000 0.00000 1.85842 A18 1.85182 0.00000 0.00000 -0.00003 -0.00003 1.85180 A19 1.89761 0.00000 0.00000 -0.00002 -0.00002 1.89759 A20 1.88590 0.00000 0.00000 0.00001 0.00001 1.88591 A21 1.96901 0.00000 0.00000 0.00001 0.00001 1.96902 A22 1.86223 0.00000 0.00000 0.00000 0.00000 1.86223 A23 1.92196 0.00000 0.00000 0.00001 0.00001 1.92196 A24 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A25 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A26 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A27 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A28 1.88469 0.00000 0.00000 0.00000 0.00000 1.88468 A29 1.88534 0.00000 0.00000 0.00000 0.00000 1.88535 A30 1.88635 0.00000 0.00000 0.00000 0.00000 1.88635 A31 1.93828 0.00000 0.00000 0.00001 0.00001 1.93829 A32 1.81065 0.00000 0.00000 -0.00001 -0.00001 1.81064 A33 2.80334 0.00000 0.00000 -0.00009 -0.00009 2.80326 A34 1.92558 0.00000 0.00000 0.00001 0.00001 1.92559 A35 1.79812 0.00000 0.00000 -0.00001 -0.00001 1.79811 D1 -3.06600 0.00000 0.00000 0.00082 0.00082 -3.06518 D2 -0.94653 0.00000 0.00000 0.00074 0.00074 -0.94579 D3 1.26868 0.00000 0.00000 0.00081 0.00081 1.26949 D4 -0.96257 0.00000 0.00000 0.00080 0.00080 -0.96177 D5 1.15690 0.00000 0.00000 0.00073 0.00073 1.15762 D6 -2.91108 0.00000 0.00000 0.00079 0.00079 -2.91028 D7 1.11374 0.00000 0.00000 0.00075 0.00075 1.11449 D8 -3.04998 0.00000 0.00000 0.00068 0.00068 -3.04931 D9 -0.83477 0.00000 0.00000 0.00074 0.00074 -0.83403 D10 3.11086 0.00000 0.00000 0.00028 0.00028 3.11113 D11 -1.01687 0.00001 0.00000 0.00031 0.00031 -1.01657 D12 1.07011 0.00000 0.00000 0.00026 0.00026 1.07038 D13 -1.02220 0.00000 0.00000 0.00018 0.00018 -1.02202 D14 1.13326 0.00000 0.00000 0.00021 0.00021 1.13347 D15 -3.06294 0.00000 0.00000 0.00017 0.00017 -3.06277 D16 0.88430 0.00000 0.00000 0.00018 0.00018 0.88448 D17 3.03976 0.00000 0.00000 0.00021 0.00021 3.03997 D18 -1.15645 0.00000 0.00000 0.00017 0.00017 -1.15627 D19 -0.96375 0.00000 0.00000 -0.00004 -0.00004 -0.96379 D20 -3.00912 0.00000 0.00000 -0.00001 -0.00001 -3.00913 D21 1.30369 0.00000 0.00000 -0.00001 -0.00001 1.30368 D22 1.20869 0.00000 0.00000 0.00005 0.00005 1.20873 D23 -0.80615 0.00000 0.00000 0.00006 0.00006 -0.80609 D24 -2.93724 0.00000 0.00000 0.00004 0.00004 -2.93720 D25 -2.94100 0.00000 0.00000 0.00007 0.00007 -2.94094 D26 1.32734 0.00000 0.00000 0.00008 0.00008 1.32742 D27 -0.80375 0.00000 0.00000 0.00006 0.00006 -0.80368 D28 -0.93077 0.00000 0.00000 0.00007 0.00007 -0.93070 D29 -2.94561 0.00000 0.00000 0.00008 0.00008 -2.94553 D30 1.20649 0.00000 0.00000 0.00006 0.00006 1.20655 D31 1.34914 0.00000 0.00000 -0.00008 -0.00008 1.34906 D32 -0.71308 0.00000 0.00000 -0.00010 -0.00010 -0.71318 D33 -2.77394 0.00000 0.00000 -0.00012 -0.00012 -2.77406 D34 1.07206 0.00000 0.00000 0.00008 0.00008 1.07214 D35 -3.11829 0.00000 0.00000 0.00007 0.00007 -3.11821 D36 -1.02391 0.00000 0.00000 0.00007 0.00007 -1.02384 D37 -3.08757 0.00000 0.00000 0.00005 0.00005 -3.08752 D38 -0.99473 0.00000 0.00000 0.00005 0.00005 -0.99468 D39 1.09965 0.00000 0.00000 0.00005 0.00005 1.09970 D40 -1.03766 0.00000 0.00000 0.00005 0.00005 -1.03760 D41 1.05518 0.00000 0.00000 0.00005 0.00005 1.05524 D42 -3.13363 0.00000 0.00000 0.00005 0.00005 -3.13357 D43 -1.23037 0.00000 0.00000 -0.00009 -0.00009 -1.23046 D44 0.63418 0.00000 0.00000 -0.00015 -0.00015 0.63403 D45 0.53004 0.00000 0.00000 0.00028 0.00028 0.53033 D46 -1.22693 0.00000 0.00000 -0.00013 -0.00013 -1.22706 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.276099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934941 1.743096 -0.815175 2 1 0 1.049121 1.090588 -1.676944 3 1 0 0.129514 2.448517 -1.014153 4 1 0 1.856110 2.305193 -0.675579 5 6 0 0.625426 0.950959 0.439451 6 1 0 0.438182 1.627310 1.275914 7 6 0 -0.573482 0.011916 0.351559 8 1 0 -0.669463 -0.518559 1.302705 9 6 0 -1.868340 0.722051 -0.002753 10 1 0 -1.808696 1.063778 -1.037627 11 1 0 -1.944957 1.616617 0.619215 12 6 0 -3.096152 -0.158445 0.188258 13 1 0 -3.199597 -0.463459 1.230297 14 1 0 -4.001486 0.375322 -0.097337 15 1 0 -3.028007 -1.058371 -0.421014 16 8 0 1.792044 0.229517 0.913182 17 8 0 2.302584 -0.568275 -0.062474 18 1 0 1.505687 -1.417724 -0.172206 19 8 0 -0.379637 -0.998637 -0.663874 20 8 0 0.458705 -1.967781 -0.211459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086944 0.000000 3 H 1.089001 1.768880 0.000000 4 H 1.088114 1.768962 1.765308 0.000000 5 C 1.515707 2.162901 2.145127 2.142854 0.000000 6 H 2.152401 3.062790 2.452359 2.505667 1.091870 7 C 2.575577 2.812685 2.880347 3.495290 1.525421 8 H 3.489213 3.797524 3.848341 4.273838 2.140427 9 C 3.092079 3.383831 2.827549 4.102507 2.542993 10 H 2.835225 2.928576 2.382165 3.886257 2.849463 11 H 3.219827 3.809665 2.768280 4.074155 2.661256 12 C 4.568638 4.714058 4.318212 5.598270 3.891532 13 H 5.113438 5.377612 4.959852 6.071076 4.154133 14 H 5.172466 5.339980 4.712095 6.194368 4.693380 15 H 4.869141 4.776856 4.756049 5.935736 4.257391 16 O 2.452094 2.828804 3.376772 2.614707 1.451171 17 O 2.789165 2.632396 3.837832 2.971877 2.317942 18 H 3.275660 2.960460 4.189337 3.773101 2.599931 19 O 3.044357 2.726265 3.502114 3.989235 2.455281 20 O 3.789708 3.442363 4.500708 4.519564 2.995084 6 7 8 9 10 6 H 0.000000 7 C 2.118347 0.000000 8 H 2.415025 1.093295 0.000000 9 C 2.788284 1.518712 2.163479 0.000000 10 H 3.273912 2.135885 3.046111 1.091467 0.000000 11 H 2.471987 2.127827 2.579345 1.092228 1.751949 12 C 4.106511 2.533683 2.694530 1.522918 2.157352 13 H 4.196049 2.809740 2.531769 2.167507 3.067660 14 H 4.812893 3.476317 3.723106 2.163210 2.483232 15 H 4.701799 2.786946 2.970746 2.165565 2.523974 16 O 1.979480 2.441002 2.601992 3.805252 4.179351 17 O 3.176140 2.963073 3.270970 4.366362 4.529585 18 H 3.536785 2.577042 2.777613 3.998926 4.229886 19 O 3.365591 1.445647 2.044970 2.369406 2.536820 20 O 3.890678 2.302520 2.380273 3.562849 3.874792 11 12 13 14 15 11 H 0.000000 12 C 2.159125 0.000000 13 H 2.504847 1.090678 0.000000 14 H 2.506705 1.089083 1.763290 0.000000 15 H 3.067676 1.088909 1.763573 1.762925 0.000000 16 O 3.996954 4.956863 5.049481 5.882805 5.164458 17 O 4.824941 5.420071 5.652984 6.374393 5.365066 18 H 4.662672 4.784625 5.001732 5.792199 4.554713 19 O 3.306977 2.968418 3.438963 3.914910 2.660152 20 O 4.394943 4.008800 4.210085 5.039490 3.609446 16 17 18 19 20 16 O 0.000000 17 O 1.359789 0.000000 18 H 1.993357 1.169893 0.000000 19 O 2.951553 2.782301 1.992941 0.000000 20 O 2.805483 2.319634 1.183332 1.358947 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929456 1.744136 -0.815831 2 1 0 1.044751 1.093103 -1.678566 3 1 0 0.121175 2.446860 -1.012768 4 1 0 1.848775 2.309413 -0.676886 5 6 0 0.624662 0.949343 0.438271 6 1 0 0.436179 1.623983 1.275836 7 6 0 -0.570947 0.006046 0.350972 8 1 0 -0.663605 -0.525938 1.301605 9 6 0 -1.868899 0.711892 -0.000579 10 1 0 -1.812012 1.055100 -1.035119 11 1 0 -1.947863 1.605412 0.622598 12 6 0 -3.093216 -0.173304 0.191138 13 1 0 -3.194026 -0.479967 1.232951 14 1 0 -4.000903 0.357511 -0.092481 15 1 0 -3.022685 -1.072229 -0.419338 16 8 0 1.794590 0.231576 0.909415 17 8 0 2.306604 -0.563157 -0.067963 18 1 0 1.512646 -1.415369 -0.177577 19 8 0 -0.374908 -1.002551 -0.665982 20 8 0 0.467617 -1.969188 -0.215980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726827 1.2274668 0.9569186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8513808936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 519.8390803580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000011 -0.000014 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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(UwB97XD) = -497.831125135 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000075 -0.000000831 -0.000001300 2 1 -0.000000877 -0.000001049 -0.000001101 3 1 0.000000154 -0.000000773 -0.000001016 4 1 0.000000076 -0.000000937 -0.000002028 5 6 0.000000347 0.000000759 -0.000000455 6 1 0.000001176 0.000000136 -0.000001177 7 6 -0.000000342 -0.000000570 -0.000000517 8 1 0.000000455 0.000000801 0.000000496 9 6 0.000000150 0.000000618 0.000000859 10 1 -0.000000390 -0.000000140 0.000000800 11 1 0.000000797 0.000000458 0.000000329 12 6 0.000000053 0.000000911 0.000001749 13 1 0.000000617 0.000001271 0.000001718 14 1 0.000000202 0.000000874 0.000002236 15 1 -0.000000616 0.000000841 0.000002191 16 8 -0.000000869 0.000001881 0.000001572 17 8 0.000000512 -0.000003322 -0.000004137 18 1 -0.000001162 -0.000001785 -0.000000884 19 8 -0.000005041 0.000005248 -0.000001499 20 8 0.000004834 -0.000004389 0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005248 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006815 RMS 0.000000844 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21383 0.00156 0.00169 0.00194 0.00293 Eigenvalues --- 0.00698 0.01634 0.02229 0.03351 0.03567 Eigenvalues --- 0.03774 0.03824 0.04386 0.04447 0.04510 Eigenvalues --- 0.04553 0.05338 0.05814 0.06445 0.07166 Eigenvalues --- 0.07242 0.07864 0.10538 0.11804 0.12129 Eigenvalues --- 0.12223 0.12912 0.13851 0.14319 0.15390 Eigenvalues --- 0.16015 0.18223 0.19563 0.20322 0.20997 Eigenvalues --- 0.22692 0.23798 0.23926 0.25168 0.26195 Eigenvalues --- 0.28337 0.29823 0.30692 0.32233 0.32650 Eigenvalues --- 0.32753 0.32984 0.33007 0.33142 0.33373 Eigenvalues --- 0.33593 0.33736 0.34248 0.38558 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64524 0.63554 -0.27010 0.26958 -0.08026 R7 D21 A32 D31 A35 1 0.07210 -0.05108 0.04508 0.04428 -0.04163 RFO step: Lambda0=1.217712042D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R2 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.86427 0.00000 0.00000 0.00000 0.00000 2.86427 R5 2.06334 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.88263 0.00000 0.00000 0.00000 0.00000 2.88263 R7 2.74232 0.00000 0.00000 0.00000 0.00000 2.74231 R8 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R9 2.86995 0.00000 0.00000 0.00000 0.00000 2.86995 R10 2.73188 0.00000 0.00000 0.00000 0.00000 2.73187 R11 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R12 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R13 2.87790 0.00000 0.00000 0.00000 0.00000 2.87790 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R16 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R17 2.56963 0.00000 0.00000 0.00001 0.00001 2.56964 R18 2.21078 0.00000 0.00000 -0.00001 -0.00001 2.21077 R19 2.23617 0.00000 0.00000 0.00000 0.00000 2.23618 R20 2.56804 0.00001 0.00000 0.00002 0.00002 2.56806 A1 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A2 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A3 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A4 1.89120 0.00000 0.00000 0.00000 0.00000 1.89120 A5 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A6 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A7 1.92347 0.00000 0.00000 0.00000 0.00000 1.92348 A8 2.02031 0.00000 0.00000 0.00000 0.00000 2.02030 A9 1.94536 0.00000 0.00000 0.00000 0.00000 1.94537 A10 1.86574 0.00000 0.00000 0.00000 0.00000 1.86574 A11 1.76780 0.00000 0.00000 0.00000 0.00000 1.76780 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.89396 0.00000 0.00000 0.00000 0.00000 1.89395 A14 1.97763 0.00000 0.00000 0.00000 0.00000 1.97763 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94486 A16 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A17 1.85842 0.00000 0.00000 0.00001 0.00001 1.85843 A18 1.85180 0.00000 0.00000 0.00000 0.00000 1.85179 A19 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A20 1.88591 0.00000 0.00000 0.00000 0.00000 1.88591 A21 1.96902 0.00000 0.00000 0.00000 0.00000 1.96902 A22 1.86223 0.00000 0.00000 0.00000 0.00000 1.86223 A23 1.92196 0.00000 0.00000 0.00000 0.00000 1.92197 A24 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A25 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A26 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A27 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A28 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A29 1.88535 0.00000 0.00000 0.00000 0.00000 1.88535 A30 1.88635 0.00000 0.00000 0.00000 0.00000 1.88635 A31 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 A32 1.81064 0.00000 0.00000 0.00000 0.00000 1.81064 A33 2.80326 0.00000 0.00000 0.00000 0.00000 2.80325 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.79811 0.00000 0.00000 0.00000 0.00000 1.79811 D1 -3.06518 0.00000 0.00000 0.00000 0.00000 -3.06517 D2 -0.94579 0.00000 0.00000 0.00000 0.00000 -0.94578 D3 1.26949 0.00000 0.00000 0.00000 0.00000 1.26949 D4 -0.96177 0.00000 0.00000 0.00000 0.00000 -0.96177 D5 1.15762 0.00000 0.00000 0.00000 0.00000 1.15762 D6 -2.91028 0.00000 0.00000 0.00000 0.00000 -2.91029 D7 1.11449 0.00000 0.00000 0.00000 0.00000 1.11449 D8 -3.04931 0.00000 0.00000 0.00000 0.00000 -3.04931 D9 -0.83403 0.00000 0.00000 0.00000 0.00000 -0.83403 D10 3.11113 0.00000 0.00000 -0.00001 -0.00001 3.11113 D11 -1.01657 0.00000 0.00000 -0.00001 -0.00001 -1.01658 D12 1.07038 0.00000 0.00000 -0.00001 -0.00001 1.07036 D13 -1.02202 0.00000 0.00000 -0.00001 -0.00001 -1.02202 D14 1.13347 0.00000 0.00000 -0.00001 -0.00001 1.13346 D15 -3.06277 0.00000 0.00000 -0.00001 -0.00001 -3.06279 D16 0.88448 0.00000 0.00000 0.00000 0.00000 0.88448 D17 3.03997 0.00000 0.00000 -0.00001 -0.00001 3.03996 D18 -1.15627 0.00000 0.00000 -0.00001 -0.00001 -1.15628 D19 -0.96379 0.00000 0.00000 0.00001 0.00001 -0.96378 D20 -3.00913 0.00000 0.00000 0.00001 0.00001 -3.00912 D21 1.30368 0.00000 0.00000 0.00001 0.00001 1.30369 D22 1.20873 0.00000 0.00000 0.00002 0.00002 1.20875 D23 -0.80609 0.00000 0.00000 0.00002 0.00002 -0.80607 D24 -2.93720 0.00000 0.00000 0.00002 0.00002 -2.93718 D25 -2.94094 0.00000 0.00000 0.00002 0.00002 -2.94092 D26 1.32742 0.00000 0.00000 0.00002 0.00002 1.32744 D27 -0.80368 0.00000 0.00000 0.00002 0.00002 -0.80366 D28 -0.93070 0.00000 0.00000 0.00002 0.00002 -0.93068 D29 -2.94553 0.00000 0.00000 0.00002 0.00002 -2.94551 D30 1.20655 0.00000 0.00000 0.00002 0.00002 1.20657 D31 1.34906 0.00000 0.00000 0.00000 0.00000 1.34906 D32 -0.71318 0.00000 0.00000 0.00000 0.00000 -0.71318 D33 -2.77406 0.00000 0.00000 0.00000 0.00000 -2.77406 D34 1.07214 0.00000 0.00000 0.00001 0.00001 1.07214 D35 -3.11821 0.00000 0.00000 0.00001 0.00001 -3.11820 D36 -1.02384 0.00000 0.00000 0.00001 0.00001 -1.02383 D37 -3.08752 0.00000 0.00000 0.00000 0.00000 -3.08751 D38 -0.99468 0.00000 0.00000 0.00000 0.00000 -0.99467 D39 1.09970 0.00000 0.00000 0.00000 0.00000 1.09970 D40 -1.03760 0.00000 0.00000 0.00000 0.00000 -1.03760 D41 1.05524 0.00000 0.00000 0.00001 0.00001 1.05524 D42 -3.13357 0.00000 0.00000 0.00001 0.00001 -3.13357 D43 -1.23046 0.00000 0.00000 -0.00001 -0.00001 -1.23047 D44 0.63403 0.00000 0.00000 0.00001 0.00001 0.63404 D45 0.53033 0.00000 0.00000 -0.00001 -0.00001 0.53032 D46 -1.22706 0.00000 0.00000 0.00000 0.00000 -1.22706 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.166574D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5254 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4512 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5187 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3598 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1699 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1833 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3589 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7653 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8381 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3452 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3575 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8006 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6732 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2069 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.755 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.4612 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8989 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2873 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1579 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5156 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3097 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4325 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.793 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4798 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.1001 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7239 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0548 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8166 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.698 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1205 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2157 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9764 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7288 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9277 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9844 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0224 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0799 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.0561 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.742 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6148 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.3283 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0242 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -175.6217 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.1896 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 72.7366 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -55.1051 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.3269 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.7469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.8554 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.7125 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -47.7863 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 178.2548 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -58.2449 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 61.3281 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -58.5572 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 64.943 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -175.484 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 50.6772 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.1775 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -66.2496 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -55.2213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -172.4105 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 74.6956 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 69.2553 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -46.1858 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.289 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -168.5032 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 76.0557 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -46.0475 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -53.3253 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -168.7664 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 69.1304 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 77.2956 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -40.862 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -158.9418 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.4288 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.6603 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.6615 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.9016 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.9908 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.0081 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.4503 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 60.4605 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -179.5406 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -70.5002 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 36.3273 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 30.3855 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -70.3054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934941 1.743096 -0.815175 2 1 0 1.049121 1.090588 -1.676944 3 1 0 0.129514 2.448517 -1.014153 4 1 0 1.856110 2.305193 -0.675579 5 6 0 0.625426 0.950959 0.439451 6 1 0 0.438182 1.627310 1.275914 7 6 0 -0.573482 0.011916 0.351559 8 1 0 -0.669463 -0.518559 1.302705 9 6 0 -1.868340 0.722051 -0.002753 10 1 0 -1.808696 1.063778 -1.037627 11 1 0 -1.944957 1.616617 0.619215 12 6 0 -3.096152 -0.158445 0.188258 13 1 0 -3.199597 -0.463459 1.230297 14 1 0 -4.001486 0.375322 -0.097337 15 1 0 -3.028007 -1.058371 -0.421014 16 8 0 1.792044 0.229517 0.913182 17 8 0 2.302584 -0.568275 -0.062474 18 1 0 1.505687 -1.417724 -0.172206 19 8 0 -0.379637 -0.998637 -0.663874 20 8 0 0.458705 -1.967781 -0.211459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086944 0.000000 3 H 1.089001 1.768880 0.000000 4 H 1.088114 1.768962 1.765308 0.000000 5 C 1.515707 2.162901 2.145127 2.142854 0.000000 6 H 2.152401 3.062790 2.452359 2.505667 1.091870 7 C 2.575577 2.812685 2.880347 3.495290 1.525421 8 H 3.489213 3.797524 3.848341 4.273838 2.140427 9 C 3.092079 3.383831 2.827549 4.102507 2.542993 10 H 2.835225 2.928576 2.382165 3.886257 2.849463 11 H 3.219827 3.809665 2.768280 4.074155 2.661256 12 C 4.568638 4.714058 4.318212 5.598270 3.891532 13 H 5.113438 5.377612 4.959852 6.071076 4.154133 14 H 5.172466 5.339980 4.712095 6.194368 4.693380 15 H 4.869141 4.776856 4.756049 5.935736 4.257391 16 O 2.452094 2.828804 3.376772 2.614707 1.451171 17 O 2.789165 2.632396 3.837832 2.971877 2.317942 18 H 3.275660 2.960460 4.189337 3.773101 2.599931 19 O 3.044357 2.726265 3.502114 3.989235 2.455281 20 O 3.789708 3.442363 4.500708 4.519564 2.995084 6 7 8 9 10 6 H 0.000000 7 C 2.118347 0.000000 8 H 2.415025 1.093295 0.000000 9 C 2.788284 1.518712 2.163479 0.000000 10 H 3.273912 2.135885 3.046111 1.091467 0.000000 11 H 2.471987 2.127827 2.579345 1.092228 1.751949 12 C 4.106511 2.533683 2.694530 1.522918 2.157352 13 H 4.196049 2.809740 2.531769 2.167507 3.067660 14 H 4.812893 3.476317 3.723106 2.163210 2.483232 15 H 4.701799 2.786946 2.970746 2.165565 2.523974 16 O 1.979480 2.441002 2.601992 3.805252 4.179351 17 O 3.176140 2.963073 3.270970 4.366362 4.529585 18 H 3.536785 2.577042 2.777613 3.998926 4.229886 19 O 3.365591 1.445647 2.044970 2.369406 2.536820 20 O 3.890678 2.302520 2.380273 3.562849 3.874792 11 12 13 14 15 11 H 0.000000 12 C 2.159125 0.000000 13 H 2.504847 1.090678 0.000000 14 H 2.506705 1.089083 1.763290 0.000000 15 H 3.067676 1.088909 1.763573 1.762925 0.000000 16 O 3.996954 4.956863 5.049481 5.882805 5.164458 17 O 4.824941 5.420071 5.652984 6.374393 5.365066 18 H 4.662672 4.784625 5.001732 5.792199 4.554713 19 O 3.306977 2.968418 3.438963 3.914910 2.660152 20 O 4.394943 4.008800 4.210085 5.039490 3.609446 16 17 18 19 20 16 O 0.000000 17 O 1.359789 0.000000 18 H 1.993357 1.169893 0.000000 19 O 2.951553 2.782301 1.992941 0.000000 20 O 2.805483 2.319634 1.183332 1.358947 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929456 1.744136 -0.815831 2 1 0 1.044751 1.093103 -1.678566 3 1 0 0.121175 2.446860 -1.012768 4 1 0 1.848775 2.309413 -0.676886 5 6 0 0.624662 0.949343 0.438271 6 1 0 0.436179 1.623983 1.275836 7 6 0 -0.570947 0.006046 0.350972 8 1 0 -0.663605 -0.525938 1.301605 9 6 0 -1.868899 0.711892 -0.000579 10 1 0 -1.812012 1.055100 -1.035119 11 1 0 -1.947863 1.605412 0.622598 12 6 0 -3.093216 -0.173304 0.191138 13 1 0 -3.194026 -0.479967 1.232951 14 1 0 -4.000903 0.357511 -0.092481 15 1 0 -3.022685 -1.072229 -0.419338 16 8 0 1.794590 0.231576 0.909415 17 8 0 2.306604 -0.563157 -0.067963 18 1 0 1.512646 -1.415369 -0.177577 19 8 0 -0.374908 -1.002551 -0.665982 20 8 0 0.467617 -1.969188 -0.215980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726827 1.2274668 0.9569186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35060 -19.34971 -19.32931 -19.32853 -10.36536 Alpha occ. eigenvalues -- -10.36176 -10.30768 -10.29166 -10.28656 -1.29293 Alpha occ. eigenvalues -- -1.26589 -1.03772 -0.98222 -0.90490 -0.86533 Alpha occ. eigenvalues -- -0.80265 -0.73457 -0.69035 -0.67096 -0.62008 Alpha occ. eigenvalues -- -0.60856 -0.60001 -0.56269 -0.55329 -0.54174 Alpha occ. eigenvalues -- -0.52830 -0.50741 -0.48865 -0.47905 -0.47039 Alpha occ. eigenvalues -- -0.46183 -0.44633 -0.44049 -0.38877 -0.38553 Alpha occ. eigenvalues -- -0.37527 -0.36533 Alpha virt. eigenvalues -- 0.02483 0.03420 0.03568 0.04416 0.05413 Alpha virt. eigenvalues -- 0.05429 0.05960 0.06324 0.06438 0.07910 Alpha virt. eigenvalues -- 0.08157 0.10094 0.10469 0.10711 0.11071 Alpha virt. eigenvalues -- 0.11448 0.11754 0.12436 0.12728 0.13252 Alpha virt. eigenvalues -- 0.13471 0.14129 0.14402 0.14632 0.15175 Alpha virt. eigenvalues -- 0.15520 0.15664 0.16497 0.16889 0.17479 Alpha virt. eigenvalues -- 0.17790 0.19148 0.19892 0.20124 0.21107 Alpha virt. eigenvalues -- 0.21219 0.21803 0.22011 0.22376 0.23388 Alpha virt. eigenvalues -- 0.23442 0.23995 0.24572 0.24940 0.25195 Alpha virt. eigenvalues -- 0.25583 0.26057 0.26660 0.27343 0.27709 Alpha virt. eigenvalues -- 0.28257 0.28763 0.28983 0.30114 0.31094 Alpha virt. eigenvalues -- 0.31407 0.31752 0.32507 0.33015 0.33027 Alpha virt. eigenvalues -- 0.33496 0.34400 0.35125 0.35550 0.35986 Alpha virt. eigenvalues -- 0.36310 0.37243 0.37577 0.37676 0.38188 Alpha virt. eigenvalues -- 0.38501 0.38843 0.39132 0.39731 0.40208 Alpha virt. eigenvalues -- 0.40721 0.41165 0.41411 0.41778 0.42477 Alpha virt. eigenvalues -- 0.42844 0.43542 0.43762 0.44323 0.44753 Alpha virt. eigenvalues -- 0.45752 0.46091 0.46333 0.46678 0.47357 Alpha virt. eigenvalues -- 0.47623 0.48645 0.48862 0.49784 0.50565 Alpha virt. eigenvalues -- 0.51024 0.51520 0.51664 0.52162 0.52932 Alpha virt. eigenvalues -- 0.53162 0.53748 0.54858 0.55118 0.55382 Alpha virt. eigenvalues -- 0.56070 0.56675 0.57297 0.57717 0.58087 Alpha virt. eigenvalues -- 0.58738 0.58901 0.59894 0.60674 0.61468 Alpha virt. eigenvalues -- 0.61939 0.62118 0.62773 0.63860 0.65050 Alpha virt. eigenvalues -- 0.65392 0.66176 0.66724 0.68069 0.68804 Alpha virt. eigenvalues -- 0.70093 0.70660 0.72038 0.72449 0.73598 Alpha virt. eigenvalues -- 0.74475 0.74936 0.76096 0.76258 0.76803 Alpha virt. eigenvalues -- 0.77975 0.78304 0.78927 0.79336 0.79976 Alpha virt. eigenvalues -- 0.80697 0.81513 0.82150 0.82736 0.83922 Alpha virt. eigenvalues -- 0.83987 0.85118 0.85885 0.86105 0.86689 Alpha virt. eigenvalues -- 0.87435 0.87953 0.88941 0.89519 0.89678 Alpha virt. eigenvalues -- 0.90312 0.91222 0.92027 0.92219 0.92589 Alpha virt. eigenvalues -- 0.93269 0.94192 0.94751 0.94791 0.95036 Alpha virt. eigenvalues -- 0.96068 0.96949 0.97692 0.97948 0.99332 Alpha virt. eigenvalues -- 0.99565 1.00186 1.00694 1.00968 1.01655 Alpha virt. eigenvalues -- 1.02820 1.03517 1.04193 1.04439 1.05535 Alpha virt. eigenvalues -- 1.06694 1.06920 1.07810 1.08284 1.08780 Alpha virt. eigenvalues -- 1.09201 1.09682 1.10295 1.10978 1.11999 Alpha virt. eigenvalues -- 1.12843 1.13592 1.13881 1.14626 1.16023 Alpha virt. eigenvalues -- 1.16807 1.17408 1.17940 1.18772 1.19546 Alpha virt. eigenvalues -- 1.20878 1.21065 1.21348 1.22195 1.22710 Alpha virt. eigenvalues -- 1.23693 1.25551 1.25840 1.26085 1.27121 Alpha virt. eigenvalues -- 1.27447 1.28191 1.29065 1.30255 1.30325 Alpha virt. eigenvalues -- 1.31844 1.32924 1.33589 1.33924 1.34416 Alpha virt. eigenvalues -- 1.36232 1.37151 1.37450 1.38591 1.39951 Alpha virt. eigenvalues -- 1.40266 1.40340 1.42529 1.42872 1.43683 Alpha virt. eigenvalues -- 1.43886 1.44869 1.46333 1.47098 1.47738 Alpha virt. eigenvalues -- 1.48396 1.49417 1.50104 1.50813 1.51654 Alpha virt. eigenvalues -- 1.51948 1.52610 1.52991 1.54201 1.56111 Alpha virt. eigenvalues -- 1.56395 1.56526 1.57365 1.57535 1.58016 Alpha virt. eigenvalues -- 1.58688 1.58939 1.60267 1.61835 1.62022 Alpha virt. eigenvalues -- 1.62386 1.62438 1.63040 1.63961 1.64622 Alpha virt. eigenvalues -- 1.66404 1.67104 1.67835 1.69194 1.69555 Alpha virt. eigenvalues -- 1.70671 1.71285 1.72000 1.72480 1.73595 Alpha virt. eigenvalues -- 1.74300 1.75562 1.76327 1.77465 1.77758 Alpha virt. eigenvalues -- 1.78203 1.79069 1.79638 1.80179 1.81866 Alpha virt. eigenvalues -- 1.82312 1.83823 1.84788 1.85434 1.85779 Alpha virt. eigenvalues -- 1.86511 1.87282 1.87735 1.89149 1.90247 Alpha virt. eigenvalues -- 1.90468 1.91263 1.92574 1.92969 1.94592 Alpha virt. eigenvalues -- 1.95519 1.96699 1.97978 1.99149 1.99372 Alpha virt. eigenvalues -- 2.01985 2.03551 2.04356 2.05222 2.05975 Alpha virt. eigenvalues -- 2.06344 2.09110 2.10047 2.10816 2.11836 Alpha virt. eigenvalues -- 2.12682 2.13346 2.14453 2.16042 2.16505 Alpha virt. eigenvalues -- 2.17676 2.17809 2.19062 2.19636 2.21053 Alpha virt. eigenvalues -- 2.22585 2.23023 2.23167 2.25441 2.26513 Alpha virt. eigenvalues -- 2.28397 2.29067 2.29794 2.31451 2.32072 Alpha virt. eigenvalues -- 2.33191 2.34388 2.36506 2.37227 2.38946 Alpha virt. eigenvalues -- 2.41092 2.42114 2.42563 2.43687 2.45871 Alpha virt. eigenvalues -- 2.46674 2.49131 2.50203 2.52002 2.55146 Alpha virt. eigenvalues -- 2.55544 2.56829 2.58836 2.62413 2.62636 Alpha virt. eigenvalues -- 2.64278 2.64812 2.66787 2.68720 2.70379 Alpha virt. eigenvalues -- 2.71470 2.73899 2.75404 2.77388 2.78432 Alpha virt. eigenvalues -- 2.80874 2.82345 2.84776 2.85413 2.87737 Alpha virt. eigenvalues -- 2.87879 2.90494 2.93378 2.94225 2.96086 Alpha virt. eigenvalues -- 2.97643 2.99844 3.02523 3.04562 3.05569 Alpha virt. eigenvalues -- 3.07895 3.08619 3.11682 3.13021 3.13894 Alpha virt. eigenvalues -- 3.15846 3.16267 3.18806 3.23481 3.24287 Alpha virt. eigenvalues -- 3.24738 3.25784 3.27546 3.29619 3.30294 Alpha virt. eigenvalues -- 3.30981 3.33043 3.33471 3.35023 3.35934 Alpha virt. eigenvalues -- 3.37964 3.38464 3.40264 3.41858 3.43278 Alpha virt. eigenvalues -- 3.44529 3.45510 3.46330 3.48540 3.49640 Alpha virt. eigenvalues -- 3.50243 3.51522 3.51801 3.52748 3.54790 Alpha virt. eigenvalues -- 3.55528 3.56731 3.58290 3.59916 3.61430 Alpha virt. eigenvalues -- 3.61929 3.62314 3.63586 3.65434 3.67426 Alpha virt. eigenvalues -- 3.68754 3.70108 3.72075 3.72956 3.73123 Alpha virt. eigenvalues -- 3.74853 3.76297 3.77486 3.78761 3.79793 Alpha virt. eigenvalues -- 3.80888 3.81576 3.83729 3.85039 3.86128 Alpha virt. eigenvalues -- 3.89116 3.91198 3.91959 3.93204 3.94065 Alpha virt. eigenvalues -- 3.96017 3.98494 3.99361 4.00965 4.01690 Alpha virt. eigenvalues -- 4.02658 4.03883 4.05273 4.05431 4.05851 Alpha virt. eigenvalues -- 4.06569 4.08108 4.11059 4.12131 4.12790 Alpha virt. eigenvalues -- 4.13875 4.15226 4.17003 4.17747 4.17974 Alpha virt. eigenvalues -- 4.19822 4.20616 4.21639 4.23460 4.26139 Alpha virt. eigenvalues -- 4.29628 4.30628 4.32295 4.33527 4.34108 Alpha virt. eigenvalues -- 4.35582 4.36704 4.37994 4.41053 4.41756 Alpha virt. eigenvalues -- 4.44579 4.45610 4.47510 4.48098 4.49645 Alpha virt. eigenvalues -- 4.52338 4.54124 4.55636 4.56554 4.58966 Alpha virt. eigenvalues -- 4.59346 4.60996 4.62455 4.62737 4.63765 Alpha virt. eigenvalues -- 4.65118 4.66873 4.67421 4.69823 4.72227 Alpha virt. eigenvalues -- 4.72677 4.74960 4.77584 4.81209 4.82137 Alpha virt. eigenvalues -- 4.83167 4.83738 4.85112 4.89628 4.91254 Alpha virt. eigenvalues -- 4.93329 4.93774 4.94646 4.94843 4.95210 Alpha virt. eigenvalues -- 4.99385 5.00320 5.01706 5.02553 5.04551 Alpha virt. eigenvalues -- 5.06140 5.08643 5.08891 5.10283 5.12265 Alpha virt. eigenvalues -- 5.13019 5.14472 5.16505 5.19182 5.19872 Alpha virt. eigenvalues -- 5.20611 5.22408 5.23432 5.23717 5.28973 Alpha virt. eigenvalues -- 5.29702 5.30643 5.31421 5.37754 5.38423 Alpha virt. eigenvalues -- 5.41399 5.43804 5.45942 5.46795 5.49913 Alpha virt. eigenvalues -- 5.52315 5.54025 5.57230 5.58244 5.62657 Alpha virt. eigenvalues -- 5.64665 5.66902 5.69782 5.73405 5.74722 Alpha virt. eigenvalues -- 5.76703 5.77435 5.85410 5.86911 5.88043 Alpha virt. eigenvalues -- 5.92498 5.93918 5.95151 5.98091 5.99679 Alpha virt. eigenvalues -- 6.01115 6.03757 6.05868 6.09556 6.16041 Alpha virt. eigenvalues -- 6.21361 6.24828 6.27259 6.28764 6.32085 Alpha virt. eigenvalues -- 6.36611 6.40549 6.43622 6.43821 6.46304 Alpha virt. eigenvalues -- 6.48491 6.49610 6.54734 6.57135 6.58631 Alpha virt. eigenvalues -- 6.60630 6.61504 6.64240 6.66209 6.67802 Alpha virt. eigenvalues -- 6.69944 6.72889 6.75324 6.77850 6.86629 Alpha virt. eigenvalues -- 6.90264 6.94147 6.96660 6.97583 7.00003 Alpha virt. eigenvalues -- 7.03068 7.05333 7.05857 7.08755 7.10827 Alpha virt. eigenvalues -- 7.11568 7.12528 7.14953 7.17806 7.19724 Alpha virt. eigenvalues -- 7.29441 7.36452 7.39277 7.41236 7.47254 Alpha virt. eigenvalues -- 7.50575 7.51067 7.60417 7.79132 7.83288 Alpha virt. eigenvalues -- 7.95403 7.97874 8.09365 8.41032 8.42324 Alpha virt. eigenvalues -- 8.61837 14.10714 14.83369 15.37320 15.64872 Alpha virt. eigenvalues -- 17.40800 17.50490 17.89163 18.21839 19.17214 Beta occ. eigenvalues -- -19.34664 -19.34565 -19.31931 -19.31880 -10.36538 Beta occ. eigenvalues -- -10.36179 -10.30771 -10.29159 -10.28654 -1.27726 Beta occ. eigenvalues -- -1.25018 -1.02179 -0.96163 -0.89917 -0.86239 Beta occ. eigenvalues -- -0.80047 -0.73158 -0.68608 -0.65303 -0.61244 Beta occ. eigenvalues -- -0.59965 -0.58649 -0.55849 -0.54250 -0.52123 Beta occ. eigenvalues -- -0.50899 -0.50038 -0.48284 -0.47263 -0.46192 Beta occ. eigenvalues -- -0.45543 -0.44410 -0.43905 -0.37713 -0.37281 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10133 0.02484 0.03433 0.03554 0.04437 Beta virt. eigenvalues -- 0.05417 0.05431 0.05984 0.06316 0.06444 Beta virt. eigenvalues -- 0.07924 0.08146 0.10149 0.10548 0.10769 Beta virt. eigenvalues -- 0.11103 0.11483 0.11869 0.12491 0.12781 Beta virt. eigenvalues -- 0.13493 0.13854 0.14239 0.14494 0.14664 Beta virt. eigenvalues -- 0.15214 0.15539 0.15786 0.16597 0.17062 Beta virt. eigenvalues -- 0.17609 0.17801 0.19161 0.20142 0.20159 Beta virt. eigenvalues -- 0.21270 0.21356 0.21855 0.22202 0.22428 Beta virt. eigenvalues -- 0.23494 0.23524 0.24007 0.24668 0.24989 Beta virt. eigenvalues -- 0.25197 0.25599 0.26099 0.26692 0.27404 Beta virt. eigenvalues -- 0.27729 0.28356 0.28795 0.29053 0.30170 Beta virt. eigenvalues -- 0.31143 0.31473 0.31822 0.32543 0.33055 Beta virt. eigenvalues -- 0.33096 0.33581 0.34480 0.35142 0.35572 Beta virt. eigenvalues -- 0.36120 0.36451 0.37259 0.37640 0.37723 Beta virt. eigenvalues -- 0.38253 0.38527 0.39064 0.39224 0.39806 Beta virt. eigenvalues -- 0.40330 0.40772 0.41334 0.41442 0.41894 Beta virt. eigenvalues -- 0.42540 0.42997 0.43637 0.43808 0.44407 Beta virt. eigenvalues -- 0.44815 0.45853 0.46138 0.46542 0.46697 Beta virt. eigenvalues -- 0.47381 0.47644 0.48717 0.49119 0.49916 Beta virt. eigenvalues -- 0.50601 0.51107 0.51527 0.51998 0.52200 Beta virt. eigenvalues -- 0.52961 0.53242 0.53794 0.54887 0.55150 Beta virt. eigenvalues -- 0.55391 0.56166 0.56699 0.57358 0.57810 Beta virt. eigenvalues -- 0.58140 0.58784 0.58929 0.59942 0.60776 Beta virt. eigenvalues -- 0.61517 0.62001 0.62166 0.62867 0.63961 Beta virt. eigenvalues -- 0.65111 0.65437 0.66243 0.66776 0.68139 Beta virt. eigenvalues -- 0.68863 0.70122 0.70710 0.72108 0.72467 Beta virt. eigenvalues -- 0.73630 0.74513 0.74975 0.76129 0.76330 Beta virt. eigenvalues -- 0.76863 0.78100 0.78379 0.78946 0.79369 Beta virt. eigenvalues -- 0.80032 0.80712 0.81548 0.82212 0.82781 Beta virt. eigenvalues -- 0.83951 0.84001 0.85181 0.85920 0.86150 Beta virt. eigenvalues -- 0.86710 0.87486 0.88020 0.89037 0.89574 Beta virt. eigenvalues -- 0.89883 0.90373 0.91337 0.92074 0.92342 Beta virt. eigenvalues -- 0.92648 0.93324 0.94280 0.94822 0.94883 Beta virt. eigenvalues -- 0.95068 0.96166 0.97039 0.97759 0.97979 Beta virt. eigenvalues -- 0.99432 0.99611 1.00266 1.00751 1.01221 Beta virt. eigenvalues -- 1.01739 1.02905 1.03585 1.04305 1.04600 Beta virt. eigenvalues -- 1.05612 1.06732 1.06990 1.07949 1.08335 Beta virt. eigenvalues -- 1.08809 1.09242 1.09784 1.10334 1.11019 Beta virt. eigenvalues -- 1.12039 1.12927 1.13666 1.13941 1.14655 Beta virt. eigenvalues -- 1.16079 1.16860 1.17454 1.18002 1.18830 Beta virt. eigenvalues -- 1.19587 1.20916 1.21099 1.21439 1.22223 Beta virt. eigenvalues -- 1.22746 1.23756 1.25609 1.25898 1.26301 Beta virt. eigenvalues -- 1.27177 1.27492 1.28251 1.29105 1.30320 Beta virt. eigenvalues -- 1.30496 1.31879 1.32985 1.33607 1.34032 Beta virt. eigenvalues -- 1.34477 1.36289 1.37215 1.37502 1.38620 Beta virt. eigenvalues -- 1.40061 1.40330 1.40438 1.42632 1.42952 Beta virt. eigenvalues -- 1.43784 1.43976 1.44973 1.46529 1.47196 Beta virt. eigenvalues -- 1.47901 1.48417 1.49493 1.50174 1.50894 Beta virt. eigenvalues -- 1.51692 1.51991 1.52699 1.53028 1.54294 Beta virt. eigenvalues -- 1.56135 1.56464 1.56600 1.57408 1.57618 Beta virt. eigenvalues -- 1.58051 1.58792 1.59001 1.60326 1.61881 Beta virt. eigenvalues -- 1.62069 1.62462 1.62497 1.63114 1.63996 Beta virt. eigenvalues -- 1.64699 1.66462 1.67142 1.67908 1.69306 Beta virt. eigenvalues -- 1.69669 1.70729 1.71339 1.72054 1.72581 Beta virt. eigenvalues -- 1.73670 1.74462 1.75623 1.76506 1.77531 Beta virt. eigenvalues -- 1.77969 1.78307 1.79219 1.79734 1.80304 Beta virt. eigenvalues -- 1.81981 1.82460 1.83997 1.84843 1.85650 Beta virt. eigenvalues -- 1.85888 1.86572 1.87648 1.87830 1.89214 Beta virt. eigenvalues -- 1.90332 1.90611 1.91379 1.92677 1.93123 Beta virt. eigenvalues -- 1.94681 1.95638 1.96874 1.98098 1.99248 Beta virt. eigenvalues -- 1.99463 2.02123 2.03679 2.04489 2.05355 Beta virt. eigenvalues -- 2.06170 2.06400 2.09254 2.10145 2.10993 Beta virt. eigenvalues -- 2.11966 2.12818 2.13421 2.14542 2.16123 Beta virt. eigenvalues -- 2.16658 2.17982 2.18070 2.19406 2.19864 Beta virt. eigenvalues -- 2.21295 2.22697 2.23182 2.23548 2.25631 Beta virt. eigenvalues -- 2.26712 2.28643 2.29268 2.30075 2.31653 Beta virt. eigenvalues -- 2.32247 2.33425 2.34624 2.36773 2.37622 Beta virt. eigenvalues -- 2.39313 2.41329 2.42417 2.42991 2.44014 Beta virt. eigenvalues -- 2.46154 2.46943 2.49342 2.50420 2.52353 Beta virt. eigenvalues -- 2.55560 2.55938 2.57070 2.59181 2.62715 Beta virt. eigenvalues -- 2.62995 2.64768 2.65192 2.67106 2.68977 Beta virt. eigenvalues -- 2.70751 2.71825 2.74309 2.75782 2.77701 Beta virt. eigenvalues -- 2.78725 2.81165 2.82739 2.85086 2.85717 Beta virt. eigenvalues -- 2.88069 2.88281 2.91029 2.93703 2.94575 Beta virt. eigenvalues -- 2.96446 2.97866 3.00156 3.02822 3.04856 Beta virt. eigenvalues -- 3.05814 3.08284 3.08989 3.12003 3.13365 Beta virt. eigenvalues -- 3.14270 3.16303 3.16434 3.19178 3.23726 Beta virt. eigenvalues -- 3.24739 3.24955 3.25938 3.27922 3.29740 Beta virt. eigenvalues -- 3.30514 3.31255 3.33156 3.33740 3.35318 Beta virt. eigenvalues -- 3.36096 3.38197 3.38598 3.40369 3.41978 Beta virt. eigenvalues -- 3.43385 3.44654 3.45635 3.46557 3.48572 Beta virt. eigenvalues -- 3.49749 3.50364 3.51620 3.51935 3.52890 Beta virt. eigenvalues -- 3.54836 3.55579 3.56767 3.58422 3.60035 Beta virt. eigenvalues -- 3.61519 3.62018 3.62373 3.63663 3.65486 Beta virt. eigenvalues -- 3.67466 3.68796 3.70162 3.72125 3.72985 Beta virt. eigenvalues -- 3.73151 3.74879 3.76348 3.77540 3.78797 Beta virt. eigenvalues -- 3.79828 3.80936 3.81624 3.83787 3.85093 Beta virt. eigenvalues -- 3.86176 3.89165 3.91254 3.91993 3.93266 Beta virt. eigenvalues -- 3.94113 3.96074 3.98524 3.99372 4.01021 Beta virt. eigenvalues -- 4.01710 4.02687 4.03941 4.05314 4.05468 Beta virt. eigenvalues -- 4.05855 4.06641 4.08181 4.11032 4.12221 Beta virt. eigenvalues -- 4.12780 4.13892 4.15348 4.17000 4.17818 Beta virt. eigenvalues -- 4.18023 4.19822 4.20627 4.21581 4.23512 Beta virt. eigenvalues -- 4.26165 4.29697 4.30725 4.32350 4.33522 Beta virt. eigenvalues -- 4.34131 4.35946 4.36786 4.38112 4.41142 Beta virt. eigenvalues -- 4.42208 4.44881 4.45684 4.47791 4.48773 Beta virt. eigenvalues -- 4.49889 4.52658 4.54193 4.55761 4.56647 Beta virt. eigenvalues -- 4.59034 4.59378 4.61131 4.62519 4.62826 Beta virt. eigenvalues -- 4.63943 4.65667 4.66946 4.67556 4.69878 Beta virt. eigenvalues -- 4.72507 4.72893 4.75127 4.77642 4.81261 Beta virt. eigenvalues -- 4.82243 4.83279 4.83958 4.85175 4.89726 Beta virt. eigenvalues -- 4.91385 4.93422 4.93852 4.94862 4.94942 Beta virt. eigenvalues -- 4.95409 4.99551 5.00440 5.01788 5.02719 Beta virt. eigenvalues -- 5.04634 5.06187 5.08825 5.09041 5.10411 Beta virt. eigenvalues -- 5.12353 5.13204 5.14492 5.16740 5.19217 Beta virt. eigenvalues -- 5.19937 5.20755 5.22516 5.23568 5.23858 Beta virt. eigenvalues -- 5.29017 5.29760 5.30744 5.31477 5.37830 Beta virt. eigenvalues -- 5.38483 5.41477 5.43842 5.45990 5.46847 Beta virt. eigenvalues -- 5.49976 5.52431 5.54044 5.57268 5.58293 Beta virt. eigenvalues -- 5.62735 5.64799 5.67029 5.69935 5.73982 Beta virt. eigenvalues -- 5.75155 5.77187 5.78831 5.85600 5.86966 Beta virt. eigenvalues -- 5.88568 5.92528 5.94121 5.95227 5.98199 Beta virt. eigenvalues -- 5.99968 6.01268 6.04038 6.06072 6.10104 Beta virt. eigenvalues -- 6.16637 6.22471 6.25853 6.27939 6.29412 Beta virt. eigenvalues -- 6.32761 6.37089 6.42025 6.44178 6.44928 Beta virt. eigenvalues -- 6.46681 6.48935 6.50592 6.55559 6.57673 Beta virt. eigenvalues -- 6.59170 6.61027 6.62554 6.65275 6.66938 Beta virt. eigenvalues -- 6.68438 6.70710 6.73781 6.76222 6.79040 Beta virt. eigenvalues -- 6.88670 6.91937 6.96513 6.97799 6.98933 Beta virt. eigenvalues -- 7.01614 7.05094 7.07031 7.07760 7.10358 Beta virt. eigenvalues -- 7.11771 7.12833 7.13437 7.16028 7.19226 Beta virt. eigenvalues -- 7.21479 7.31592 7.38019 7.40648 7.42769 Beta virt. eigenvalues -- 7.48719 7.52251 7.53316 7.62387 7.79895 Beta virt. eigenvalues -- 7.83972 7.96735 7.99088 8.11657 8.41630 Beta virt. eigenvalues -- 8.42920 8.63956 14.12060 14.84568 15.37992 Beta virt. eigenvalues -- 15.65461 17.40808 17.50503 17.89173 18.21846 Beta virt. eigenvalues -- 19.17229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.206967 0.329407 0.329496 0.487296 -0.195789 -0.132899 2 H 0.329407 0.382666 -0.012713 -0.013789 0.011363 0.013885 3 H 0.329496 -0.012713 0.377444 -0.009813 0.030207 0.001743 4 H 0.487296 -0.013789 -0.009813 0.437392 -0.031430 -0.050015 5 C -0.195789 0.011363 0.030207 -0.031430 6.410499 0.209388 6 H -0.132899 0.013885 0.001743 -0.050015 0.209388 0.758476 7 C -0.051031 -0.061008 -0.000819 0.000081 -0.275607 -0.118630 8 H 0.006736 -0.005275 0.005441 0.000302 -0.132431 -0.082035 9 C 0.005982 0.005846 0.001842 0.001602 0.047215 0.016045 10 H 0.000832 -0.001122 -0.011999 -0.000052 -0.058076 0.000937 11 H -0.006600 -0.001464 0.005396 0.000436 -0.001249 -0.019628 12 C -0.004129 0.001932 -0.001214 -0.000010 -0.016053 0.002958 13 H 0.001478 0.000172 -0.000090 0.000094 0.009243 0.000871 14 H -0.000066 0.000029 -0.000516 0.000037 -0.000451 0.000476 15 H 0.000109 0.000178 -0.000085 0.000082 0.008418 0.000368 16 O 0.034267 0.004771 -0.008057 -0.007392 -0.383246 0.038518 17 O -0.031523 0.001374 0.004424 -0.002223 -0.130865 -0.013675 18 H 0.016841 0.003044 -0.001500 -0.000011 -0.003199 0.008790 19 O -0.014393 0.004704 0.001494 0.001878 0.041379 0.006983 20 O 0.015624 0.007926 0.001827 -0.000027 -0.006840 -0.006187 7 8 9 10 11 12 1 C -0.051031 0.006736 0.005982 0.000832 -0.006600 -0.004129 2 H -0.061008 -0.005275 0.005846 -0.001122 -0.001464 0.001932 3 H -0.000819 0.005441 0.001842 -0.011999 0.005396 -0.001214 4 H 0.000081 0.000302 0.001602 -0.000052 0.000436 -0.000010 5 C -0.275607 -0.132431 0.047215 -0.058076 -0.001249 -0.016053 6 H -0.118630 -0.082035 0.016045 0.000937 -0.019628 0.002958 7 C 5.948964 0.394753 -0.275379 -0.063013 -0.007482 0.061297 8 H 0.394753 0.591079 -0.091757 -0.000476 0.016756 -0.021022 9 C -0.275379 -0.091757 5.985272 0.476345 0.372387 -0.080849 10 H -0.063013 -0.000476 0.476345 0.518487 -0.018292 -0.052078 11 H -0.007482 0.016756 0.372387 -0.018292 0.361658 -0.022994 12 C 0.061297 -0.021022 -0.080849 -0.052078 -0.022994 5.986102 13 H -0.002575 -0.011650 0.006290 -0.003008 -0.006099 0.388804 14 H -0.003175 -0.002202 -0.034963 -0.001688 -0.004081 0.443847 15 H -0.023662 -0.002902 0.016032 -0.009562 0.000001 0.371096 16 O 0.094188 0.042463 -0.005826 0.004102 0.002115 -0.005915 17 O 0.085805 0.008550 -0.000364 -0.000893 0.001050 0.003077 18 H -0.028688 -0.004762 0.001900 -0.001146 0.000052 0.002018 19 O -0.088737 -0.102382 0.065064 0.022291 -0.002156 -0.012438 20 O -0.137092 0.029721 0.002681 -0.006811 0.000525 0.001973 13 14 15 16 17 18 1 C 0.001478 -0.000066 0.000109 0.034267 -0.031523 0.016841 2 H 0.000172 0.000029 0.000178 0.004771 0.001374 0.003044 3 H -0.000090 -0.000516 -0.000085 -0.008057 0.004424 -0.001500 4 H 0.000094 0.000037 0.000082 -0.007392 -0.002223 -0.000011 5 C 0.009243 -0.000451 0.008418 -0.383246 -0.130865 -0.003199 6 H 0.000871 0.000476 0.000368 0.038518 -0.013675 0.008790 7 C -0.002575 -0.003175 -0.023662 0.094188 0.085805 -0.028688 8 H -0.011650 -0.002202 -0.002902 0.042463 0.008550 -0.004762 9 C 0.006290 -0.034963 0.016032 -0.005826 -0.000364 0.001900 10 H -0.003008 -0.001688 -0.009562 0.004102 -0.000893 -0.001146 11 H -0.006099 -0.004081 0.000001 0.002115 0.001050 0.000052 12 C 0.388804 0.443847 0.371096 -0.005915 0.003077 0.002018 13 H 0.363316 0.003373 0.009040 -0.000265 -0.000127 -0.000016 14 H 0.003373 0.356757 -0.005065 -0.000299 0.000018 0.000069 15 H 0.009040 -0.005065 0.340984 -0.000448 0.000015 0.000241 16 O -0.000265 -0.000299 -0.000448 8.819300 -0.285412 0.021912 17 O -0.000127 0.000018 0.000015 -0.285412 8.908245 0.060957 18 H -0.000016 0.000069 0.000241 0.021912 0.060957 0.525912 19 O -0.002605 0.004969 -0.011251 0.008815 0.016303 0.015655 20 O -0.001930 -0.000527 0.000515 0.034624 -0.215269 0.054212 19 20 1 C -0.014393 0.015624 2 H 0.004704 0.007926 3 H 0.001494 0.001827 4 H 0.001878 -0.000027 5 C 0.041379 -0.006840 6 H 0.006983 -0.006187 7 C -0.088737 -0.137092 8 H -0.102382 0.029721 9 C 0.065064 0.002681 10 H 0.022291 -0.006811 11 H -0.002156 0.000525 12 C -0.012438 0.001973 13 H -0.002605 -0.001930 14 H 0.004969 -0.000527 15 H -0.011251 0.000515 16 O 0.008815 0.034624 17 O 0.016303 -0.215269 18 H 0.015655 0.054212 19 O 8.725260 -0.281368 20 O -0.281368 8.931734 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004377 0.001592 -0.002205 0.000202 -0.006065 -0.001520 2 H 0.001592 0.000817 -0.001741 0.000216 -0.001864 -0.000825 3 H -0.002205 -0.001741 0.003965 -0.004856 0.009671 0.002177 4 H 0.000202 0.000216 -0.004856 0.009841 -0.015605 -0.002152 5 C -0.006065 -0.001864 0.009671 -0.015605 0.064754 0.014459 6 H -0.001520 -0.000825 0.002177 -0.002152 0.014459 -0.008024 7 C 0.004977 0.003351 -0.008935 0.012399 -0.079329 -0.005332 8 H 0.001185 0.000267 -0.000074 0.000130 -0.002823 0.001350 9 C -0.000851 -0.000777 0.001839 -0.000926 0.006449 -0.000514 10 H 0.000123 0.000251 0.001427 -0.000397 0.002079 0.000176 11 H -0.000132 0.000060 -0.001330 0.000447 -0.005308 -0.000295 12 C -0.000289 -0.000025 -0.000443 0.000273 -0.004885 -0.000564 13 H -0.000048 -0.000032 -0.000012 0.000015 0.000761 -0.000003 14 H 0.000177 0.000000 -0.000009 0.000038 0.000634 -0.000009 15 H -0.000077 0.000007 -0.000020 -0.000015 -0.000001 0.000042 16 O -0.003954 0.001186 -0.001061 0.005043 0.006313 0.001882 17 O 0.004588 -0.002555 0.000239 -0.004126 -0.003797 0.000059 18 H -0.003561 -0.000211 0.000227 -0.000351 -0.002067 -0.000864 19 O 0.005108 -0.001696 -0.000917 0.001266 -0.013014 -0.000984 20 O -0.001449 0.000452 0.000923 -0.001926 0.030591 0.001581 7 8 9 10 11 12 1 C 0.004977 0.001185 -0.000851 0.000123 -0.000132 -0.000289 2 H 0.003351 0.000267 -0.000777 0.000251 0.000060 -0.000025 3 H -0.008935 -0.000074 0.001839 0.001427 -0.001330 -0.000443 4 H 0.012399 0.000130 -0.000926 -0.000397 0.000447 0.000273 5 C -0.079329 -0.002823 0.006449 0.002079 -0.005308 -0.004885 6 H -0.005332 0.001350 -0.000514 0.000176 -0.000295 -0.000564 7 C 0.087266 0.000515 -0.008939 -0.001100 0.008572 0.010141 8 H 0.000515 0.009009 0.000603 0.000632 -0.000657 0.001465 9 C -0.008939 0.000603 -0.001451 -0.000763 -0.002908 -0.003051 10 H -0.001100 0.000632 -0.000763 -0.004021 -0.000532 -0.000658 11 H 0.008572 -0.000657 -0.002908 -0.000532 0.004801 0.001852 12 C 0.010141 0.001465 -0.003051 -0.000658 0.001852 0.002693 13 H -0.002377 -0.000195 0.001279 0.000345 -0.000657 -0.001244 14 H -0.001884 -0.000081 -0.000531 0.001219 -0.001759 -0.001199 15 H -0.000352 -0.000200 0.000596 0.000143 0.000112 0.000095 16 O -0.023162 0.000903 0.002113 0.000214 -0.000541 -0.001162 17 O 0.027976 0.000191 -0.002306 -0.000123 0.000422 0.001654 18 H 0.005635 0.001261 -0.001567 -0.000073 0.000068 0.000068 19 O 0.002243 -0.005401 0.007421 0.000084 -0.001857 -0.005703 20 O -0.034257 -0.000093 0.003643 0.000252 -0.000379 0.001286 13 14 15 16 17 18 1 C -0.000048 0.000177 -0.000077 -0.003954 0.004588 -0.003561 2 H -0.000032 0.000000 0.000007 0.001186 -0.002555 -0.000211 3 H -0.000012 -0.000009 -0.000020 -0.001061 0.000239 0.000227 4 H 0.000015 0.000038 -0.000015 0.005043 -0.004126 -0.000351 5 C 0.000761 0.000634 -0.000001 0.006313 -0.003797 -0.002067 6 H -0.000003 -0.000009 0.000042 0.001882 0.000059 -0.000864 7 C -0.002377 -0.001884 -0.000352 -0.023162 0.027976 0.005635 8 H -0.000195 -0.000081 -0.000200 0.000903 0.000191 0.001261 9 C 0.001279 -0.000531 0.000596 0.002113 -0.002306 -0.001567 10 H 0.000345 0.001219 0.000143 0.000214 -0.000123 -0.000073 11 H -0.000657 -0.001759 0.000112 -0.000541 0.000422 0.000068 12 C -0.001244 -0.001199 0.000095 -0.001162 0.001654 0.000068 13 H -0.000141 0.001135 -0.000574 0.000060 0.000022 -0.000110 14 H 0.001135 0.001779 0.000037 0.000026 0.000049 -0.000041 15 H -0.000574 0.000037 0.000009 -0.000031 -0.000024 0.000068 16 O 0.000060 0.000026 -0.000031 0.206917 -0.063036 -0.008357 17 O 0.000022 0.000049 -0.000024 -0.063036 0.466377 0.042803 18 H -0.000110 -0.000041 0.000068 -0.008357 0.042803 -0.141558 19 O 0.001986 0.000850 0.000985 0.000956 0.008914 -0.007179 20 O -0.000161 0.000050 0.000113 0.018703 -0.086091 0.033456 19 20 1 C 0.005108 -0.001449 2 H -0.001696 0.000452 3 H -0.000917 0.000923 4 H 0.001266 -0.001926 5 C -0.013014 0.030591 6 H -0.000984 0.001581 7 C 0.002243 -0.034257 8 H -0.005401 -0.000093 9 C 0.007421 0.003643 10 H 0.000084 0.000252 11 H -0.001857 -0.000379 12 C -0.005703 0.001286 13 H 0.001986 -0.000161 14 H 0.000850 0.000050 15 H 0.000985 0.000113 16 O 0.000956 0.018703 17 O 0.008914 -0.086091 18 H -0.007179 0.033456 19 O 0.201529 -0.057887 20 O -0.057887 0.496201 Mulliken charges and spin densities: 1 2 1 C -0.998606 0.002176 2 H 0.328076 -0.001528 3 H 0.287491 -0.001136 4 H 0.185562 -0.000483 5 C 0.467527 0.000954 6 H 0.363629 0.000640 7 C 0.551811 -0.002591 8 H 0.361091 0.007989 9 C -0.515367 -0.000639 10 H 0.205222 -0.000722 11 H 0.329668 -0.000020 12 C -1.046401 0.000303 13 H 0.245684 0.000049 14 H 0.243457 0.000482 15 H 0.305895 0.000914 16 O -0.408217 0.143014 17 O -0.409466 0.391238 18 H 0.327719 -0.082353 19 O -0.399465 0.136703 20 O -0.425309 0.405009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.197478 -0.000971 5 C 0.831155 0.001594 7 C 0.912902 0.005398 9 C 0.019523 -0.001381 12 C -0.251365 0.001748 16 O -0.408217 0.143014 17 O -0.081747 0.308885 19 O -0.399465 0.136703 20 O -0.425309 0.405009 Electronic spatial extent (au): = 1295.6497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5472 Y= 2.9802 Z= 0.5133 Tot= 3.9539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3949 YY= -55.1265 ZZ= -54.9578 XY= 0.3312 XZ= -2.1274 YZ= -0.6665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5684 YY= 0.6999 ZZ= 0.8686 XY= 0.3312 XZ= -2.1274 YZ= -0.6665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5621 YYY= -0.9261 ZZZ= 0.5556 XYY= 7.3008 XXY= -0.9579 XXZ= -4.2571 XZZ= 2.5096 YZZ= -1.6549 YYZ= 2.0898 XYZ= 0.6345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.9515 YYYY= -468.2815 ZZZZ= -172.3581 XXXY= -4.6666 XXXZ= 2.2126 YYYX= -4.1406 YYYZ= 5.0094 ZZZX= 0.6559 ZZZY= 5.6993 XXYY= -234.8576 XXZZ= -200.6455 YYZZ= -104.5939 XXYZ= 0.6967 YYXZ= 2.1807 ZZXY= -1.9332 N-N= 5.198390803580D+02 E-N=-2.206190231879D+03 KE= 4.949865522410D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00256 2.88160 1.02823 0.96120 2 H(1) -0.00003 -0.14143 -0.05046 -0.04717 3 H(1) -0.00013 -0.56354 -0.20108 -0.18798 4 H(1) -0.00010 -0.45733 -0.16319 -0.15255 5 C(13) 0.00412 4.63641 1.65438 1.54654 6 H(1) -0.00037 -1.65904 -0.59199 -0.55340 7 C(13) 0.00364 4.09130 1.45988 1.36471 8 H(1) 0.00169 7.54260 2.69139 2.51594 9 C(13) -0.00158 -1.77766 -0.63431 -0.59296 10 H(1) -0.00005 -0.21057 -0.07514 -0.07024 11 H(1) -0.00009 -0.40506 -0.14453 -0.13511 12 C(13) 0.00077 0.86809 0.30976 0.28957 13 H(1) 0.00001 0.05294 0.01889 0.01766 14 H(1) 0.00010 0.46199 0.16485 0.15410 15 H(1) 0.00012 0.53436 0.19067 0.17824 16 O(17) 0.02099 -12.72121 -4.53924 -4.24334 17 O(17) -0.01799 10.90510 3.89121 3.63755 18 H(1) -0.02942 -131.49736 -46.92153 -43.86280 19 O(17) 0.02173 -13.17428 -4.70091 -4.39447 20 O(17) -0.01383 8.38656 2.99253 2.79745 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004733 0.005675 -0.000942 2 Atom -0.002577 0.001952 0.000625 3 Atom -0.001059 0.002979 -0.001919 4 Atom -0.003420 0.005936 -0.002515 5 Atom -0.001250 0.007212 -0.005961 6 Atom 0.000777 0.003399 -0.004176 7 Atom 0.006282 -0.001681 -0.004600 8 Atom 0.000658 -0.003292 0.002634 9 Atom 0.001622 0.001448 -0.003070 10 Atom 0.001250 0.001534 -0.002784 11 Atom 0.000890 0.000701 -0.001591 12 Atom 0.003887 -0.002088 -0.001800 13 Atom 0.002280 -0.001449 -0.000831 14 Atom 0.001728 -0.000694 -0.001034 15 Atom 0.005436 -0.002443 -0.002993 16 Atom 0.035029 0.307357 -0.342386 17 Atom 0.351376 0.384099 -0.735475 18 Atom 0.095792 0.007420 -0.103212 19 Atom 0.375044 -0.111561 -0.263483 20 Atom 0.740638 0.011575 -0.752212 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002138 0.001605 -0.008361 2 Atom -0.000648 0.002243 -0.006077 3 Atom -0.001931 0.000884 -0.001686 4 Atom 0.000042 0.000244 -0.003346 5 Atom -0.003573 0.004776 0.003032 6 Atom -0.005506 -0.002543 0.003818 7 Atom -0.003965 -0.001768 0.006500 8 Atom -0.001866 -0.006226 0.005387 9 Atom -0.002919 -0.001123 0.001271 10 Atom -0.003572 0.001235 -0.001113 11 Atom -0.002302 -0.000700 0.000813 12 Atom -0.002244 -0.001960 0.000624 13 Atom -0.000927 -0.001619 0.000392 14 Atom -0.001078 -0.000065 0.000007 15 Atom -0.000624 0.000131 0.000121 16 Atom 0.524403 -0.154417 -0.242079 17 Atom 1.253267 -0.416442 -0.423759 18 Atom 0.143954 0.035998 0.029711 19 Atom 0.465140 -0.308950 -0.148322 20 Atom 1.230440 -0.488905 -0.368664 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -0.891 -0.318 -0.297 -0.0832 0.5500 0.8310 1 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 0.9837 0.1788 -0.0199 Bcc 0.0118 1.582 0.565 0.528 -0.1595 0.8158 -0.5559 Baa -0.0054 -2.895 -1.033 -0.966 -0.4364 0.5489 0.7129 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.8795 0.4273 0.2093 Bcc 0.0078 4.154 1.482 1.386 -0.1898 0.7184 -0.6693 Baa -0.0025 -1.356 -0.484 -0.452 -0.3380 0.1648 0.9266 3 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.8676 0.4361 0.2389 Bcc 0.0043 2.309 0.824 0.770 -0.3647 0.8847 -0.2904 Baa -0.0038 -2.042 -0.729 -0.681 -0.5155 0.2798 0.8099 4 H(1) Bbb -0.0033 -1.747 -0.623 -0.583 0.8569 0.1726 0.4857 Bcc 0.0071 3.788 1.352 1.264 -0.0039 0.9444 -0.3287 Baa -0.0101 -1.354 -0.483 -0.452 -0.5367 -0.2519 0.8053 5 C(13) Bbb 0.0015 0.195 0.070 0.065 0.7907 0.1829 0.5842 Bcc 0.0086 1.160 0.414 0.387 -0.2945 0.9503 0.1010 Baa -0.0058 -3.086 -1.101 -1.029 0.0727 -0.3454 0.9356 6 H(1) Bbb -0.0035 -1.877 -0.670 -0.626 0.8116 0.5657 0.1457 Bcc 0.0093 4.962 1.771 1.655 -0.5796 0.7488 0.3215 Baa -0.0099 -1.326 -0.473 -0.442 -0.0736 -0.6410 0.7640 7 C(13) Bbb 0.0005 0.070 0.025 0.023 0.5802 0.5955 0.5556 Bcc 0.0094 1.257 0.448 0.419 0.8111 -0.4842 -0.3281 Baa -0.0070 -3.741 -1.335 -1.248 -0.3197 0.7243 -0.6109 8 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 0.7637 0.5786 0.2863 Bcc 0.0101 5.390 1.923 1.798 -0.5608 0.3750 0.7381 Baa -0.0034 -0.462 -0.165 -0.154 0.1071 -0.1899 0.9760 9 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.7075 0.7042 0.0594 Bcc 0.0048 0.647 0.231 0.216 0.6985 -0.6842 -0.2097 Baa -0.0031 -1.674 -0.597 -0.558 -0.2254 0.0594 0.9724 10 H(1) Bbb -0.0022 -1.157 -0.413 -0.386 0.6966 0.7076 0.1183 Bcc 0.0053 2.831 1.010 0.944 -0.6811 0.7041 -0.2009 Baa -0.0019 -0.988 -0.353 -0.330 -0.0468 -0.3414 0.9388 11 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.7107 0.6490 0.2715 Bcc 0.0033 1.777 0.634 0.593 0.7019 -0.6799 -0.2122 Baa -0.0028 -0.381 -0.136 -0.127 0.3320 0.9413 0.0616 12 C(13) Bbb -0.0024 -0.322 -0.115 -0.107 0.2454 -0.1493 0.9579 Bcc 0.0052 0.703 0.251 0.234 0.9108 -0.3029 -0.2806 Baa -0.0017 -0.890 -0.318 -0.297 0.2015 0.9771 -0.0680 13 H(1) Bbb -0.0015 -0.811 -0.290 -0.271 0.3886 -0.0160 0.9213 Bcc 0.0032 1.701 0.607 0.568 0.8991 -0.2121 -0.3829 Baa -0.0011 -0.591 -0.211 -0.197 0.3506 0.9082 0.2283 14 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 -0.0631 -0.2203 0.9734 Bcc 0.0021 1.142 0.407 0.381 0.9344 -0.3557 -0.0199 Baa -0.0030 -1.615 -0.576 -0.539 -0.0324 -0.2357 0.9713 15 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.0727 0.9687 0.2375 Bcc 0.0055 2.928 1.045 0.977 0.9968 -0.0783 0.0142 Baa -0.4263 30.845 11.006 10.289 -0.1903 0.4276 0.8837 16 O(17) Bbb -0.3592 25.995 9.276 8.671 0.7856 -0.4734 0.3983 Bcc 0.7855 -56.840 -20.282 -18.960 0.5887 0.7701 -0.2459 Baa -0.8858 64.097 22.871 21.380 -0.6824 0.7184 0.1347 17 O(17) Bbb -0.8766 63.431 22.634 21.158 0.2595 0.0659 0.9635 Bcc 1.7624 -127.528 -45.505 -42.539 0.6833 0.6925 -0.2314 Baa -0.1107 -59.058 -21.073 -19.699 0.0067 -0.2516 0.9678 18 H(1) Bbb -0.0985 -52.532 -18.745 -17.523 -0.6070 0.7681 0.2039 Bcc 0.2091 111.589 39.818 37.222 0.7947 0.5888 0.1476 Baa -0.4173 30.197 10.775 10.073 -0.5688 0.5845 -0.5787 19 O(17) Bbb -0.3521 25.478 9.091 8.498 -0.0967 0.6511 0.7528 Bcc 0.7694 -55.675 -19.866 -18.571 0.8168 0.4841 -0.3138 Baa -0.9080 65.705 23.445 21.917 -0.5189 0.8071 0.2816 20 O(17) Bbb -0.8979 64.973 23.184 21.673 0.3518 -0.0986 0.9309 Bcc 1.8060 -130.679 -46.629 -43.590 0.7791 0.5821 -0.2328 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.9349412579,1.7430961698,-0.8151754923\H,1.0491207029,1 .090588246,-1.6769438928\H,0.1295135894,2.4485165531,-1.0141533833\H,1 .8561103536,2.3051925526,-0.6755788274\C,0.6254264517,0.9509593457,0.4 394507012\H,0.4381823448,1.6273098263,1.2759136026\C,-0.5734824639,0.0 119156639,0.351558661\H,-0.6694625781,-0.518558804,1.3027045204\C,-1.8 683402773,0.7220509535,-0.0027531085\H,-1.8086958826,1.0637777459,-1.0 376273813\H,-1.9449567583,1.6166174035,0.6192146178\C,-3.0961518751,-0 .1584449882,0.1882577511\H,-3.199596526,-0.463458847,1.2302966222\H,-4 .0014855979,0.3753223887,-0.0973370093\H,-3.0280065108,-1.0583707777,- 0.4210143881\O,1.7920444475,0.2295174775,0.9131817443\O,2.3025836479,- 0.5682749188,-0.0624739001\H,1.5056865426,-1.4177241927,-0.1722056963\ O,-0.3796367509,-0.9986373112,-0.6638735385\O,0.4587048825,-1.96778148 68,-0.2114586027\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8311251\S 2=0.758415\S2-1=0.\S2A=0.750037\RMSD=6.850e-09\RMSF=1.751e-06\Dipole=- 0.9981736,1.1763726,0.1990478\Quadrupole=-1.1596674,0.5173186,0.642348 8,0.2511655,-1.5864393,-0.489209\PG=C01 [X(C5H11O4)]\\@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 3 days 21 hours 54 minutes 41.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 18:28:08 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.9349412579,1.7430961698,-0.8151754923 H,0,1.0491207029,1.090588246,-1.6769438928 H,0,0.1295135894,2.4485165531,-1.0141533833 H,0,1.8561103536,2.3051925526,-0.6755788274 C,0,0.6254264517,0.9509593457,0.4394507012 H,0,0.4381823448,1.6273098263,1.2759136026 C,0,-0.5734824639,0.0119156639,0.351558661 H,0,-0.6694625781,-0.518558804,1.3027045204 C,0,-1.8683402773,0.7220509535,-0.0027531085 H,0,-1.8086958826,1.0637777459,-1.0376273813 H,0,-1.9449567583,1.6166174035,0.6192146178 C,0,-3.0961518751,-0.1584449882,0.1882577511 H,0,-3.199596526,-0.463458847,1.2302966222 H,0,-4.0014855979,0.3753223887,-0.0973370093 H,0,-3.0280065108,-1.0583707777,-0.4210143881 O,0,1.7920444475,0.2295174775,0.9131817443 O,0,2.3025836479,-0.5682749188,-0.0624739001 H,0,1.5056865426,-1.4177241927,-0.1722056963 O,0,-0.3796367509,-0.9986373112,-0.6638735385 O,0,0.4587048825,-1.9677814868,-0.2114586027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5254 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4512 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5187 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4456 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3598 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1699 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1833 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3589 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7653 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8381 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3452 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3575 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8006 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6732 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2069 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.755 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.4612 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8989 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.2873 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.1579 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5156 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.3097 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4325 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.793 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4798 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.1001 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.7239 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0548 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8166 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.698 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1205 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2157 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9764 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.7288 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.9277 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9844 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0224 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0799 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.0561 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.742 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.6148 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.3283 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.0242 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -175.6217 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -54.1896 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 72.7366 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -55.1051 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 66.3269 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -166.7469 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 63.8554 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.7125 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -47.7863 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 178.2548 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.2449 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 61.3281 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -58.5572 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 64.943 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -175.484 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 50.6772 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 174.1775 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -66.2496 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -55.2213 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -172.4105 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 74.6956 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 69.2553 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -46.1858 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -168.289 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -168.5032 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 76.0557 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -46.0475 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -53.3253 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -168.7664 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 69.1304 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 77.2956 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -40.862 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -158.9418 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.4288 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.6603 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.6615 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.9016 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -56.9908 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 63.0081 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.4503 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 60.4605 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.5406 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -70.5002 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 36.3273 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 30.3855 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -70.3054 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934941 1.743096 -0.815175 2 1 0 1.049121 1.090588 -1.676944 3 1 0 0.129514 2.448517 -1.014153 4 1 0 1.856110 2.305193 -0.675579 5 6 0 0.625426 0.950959 0.439451 6 1 0 0.438182 1.627310 1.275914 7 6 0 -0.573482 0.011916 0.351559 8 1 0 -0.669463 -0.518559 1.302705 9 6 0 -1.868340 0.722051 -0.002753 10 1 0 -1.808696 1.063778 -1.037627 11 1 0 -1.944957 1.616617 0.619215 12 6 0 -3.096152 -0.158445 0.188258 13 1 0 -3.199597 -0.463459 1.230297 14 1 0 -4.001486 0.375322 -0.097337 15 1 0 -3.028007 -1.058371 -0.421014 16 8 0 1.792044 0.229517 0.913182 17 8 0 2.302584 -0.568275 -0.062474 18 1 0 1.505687 -1.417724 -0.172206 19 8 0 -0.379637 -0.998637 -0.663874 20 8 0 0.458705 -1.967781 -0.211459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086944 0.000000 3 H 1.089001 1.768880 0.000000 4 H 1.088114 1.768962 1.765308 0.000000 5 C 1.515707 2.162901 2.145127 2.142854 0.000000 6 H 2.152401 3.062790 2.452359 2.505667 1.091870 7 C 2.575577 2.812685 2.880347 3.495290 1.525421 8 H 3.489213 3.797524 3.848341 4.273838 2.140427 9 C 3.092079 3.383831 2.827549 4.102507 2.542993 10 H 2.835225 2.928576 2.382165 3.886257 2.849463 11 H 3.219827 3.809665 2.768280 4.074155 2.661256 12 C 4.568638 4.714058 4.318212 5.598270 3.891532 13 H 5.113438 5.377612 4.959852 6.071076 4.154133 14 H 5.172466 5.339980 4.712095 6.194368 4.693380 15 H 4.869141 4.776856 4.756049 5.935736 4.257391 16 O 2.452094 2.828804 3.376772 2.614707 1.451171 17 O 2.789165 2.632396 3.837832 2.971877 2.317942 18 H 3.275660 2.960460 4.189337 3.773101 2.599931 19 O 3.044357 2.726265 3.502114 3.989235 2.455281 20 O 3.789708 3.442363 4.500708 4.519564 2.995084 6 7 8 9 10 6 H 0.000000 7 C 2.118347 0.000000 8 H 2.415025 1.093295 0.000000 9 C 2.788284 1.518712 2.163479 0.000000 10 H 3.273912 2.135885 3.046111 1.091467 0.000000 11 H 2.471987 2.127827 2.579345 1.092228 1.751949 12 C 4.106511 2.533683 2.694530 1.522918 2.157352 13 H 4.196049 2.809740 2.531769 2.167507 3.067660 14 H 4.812893 3.476317 3.723106 2.163210 2.483232 15 H 4.701799 2.786946 2.970746 2.165565 2.523974 16 O 1.979480 2.441002 2.601992 3.805252 4.179351 17 O 3.176140 2.963073 3.270970 4.366362 4.529585 18 H 3.536785 2.577042 2.777613 3.998926 4.229886 19 O 3.365591 1.445647 2.044970 2.369406 2.536820 20 O 3.890678 2.302520 2.380273 3.562849 3.874792 11 12 13 14 15 11 H 0.000000 12 C 2.159125 0.000000 13 H 2.504847 1.090678 0.000000 14 H 2.506705 1.089083 1.763290 0.000000 15 H 3.067676 1.088909 1.763573 1.762925 0.000000 16 O 3.996954 4.956863 5.049481 5.882805 5.164458 17 O 4.824941 5.420071 5.652984 6.374393 5.365066 18 H 4.662672 4.784625 5.001732 5.792199 4.554713 19 O 3.306977 2.968418 3.438963 3.914910 2.660152 20 O 4.394943 4.008800 4.210085 5.039490 3.609446 16 17 18 19 20 16 O 0.000000 17 O 1.359789 0.000000 18 H 1.993357 1.169893 0.000000 19 O 2.951553 2.782301 1.992941 0.000000 20 O 2.805483 2.319634 1.183332 1.358947 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929456 1.744136 -0.815831 2 1 0 1.044751 1.093103 -1.678566 3 1 0 0.121175 2.446860 -1.012768 4 1 0 1.848775 2.309413 -0.676886 5 6 0 0.624662 0.949343 0.438271 6 1 0 0.436179 1.623983 1.275836 7 6 0 -0.570947 0.006046 0.350972 8 1 0 -0.663605 -0.525938 1.301605 9 6 0 -1.868899 0.711892 -0.000579 10 1 0 -1.812012 1.055100 -1.035119 11 1 0 -1.947863 1.605412 0.622598 12 6 0 -3.093216 -0.173304 0.191138 13 1 0 -3.194026 -0.479967 1.232951 14 1 0 -4.000903 0.357511 -0.092481 15 1 0 -3.022685 -1.072229 -0.419338 16 8 0 1.794590 0.231576 0.909415 17 8 0 2.306604 -0.563157 -0.067963 18 1 0 1.512646 -1.415369 -0.177577 19 8 0 -0.374908 -1.002551 -0.665982 20 8 0 0.467617 -1.969188 -0.215980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726827 1.2274668 0.9569186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8513808936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 519.8390803580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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(UwB97XD) = -497.831125135 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.80946776D+02 **** Warning!!: The largest beta MO coefficient is 0.81018631D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+02 6.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D+01 3.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D+00 2.61D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-02 2.14D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 5.07D-04 4.14D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 6.84D-06 2.79D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.54D-08 2.37D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.77D-10 2.12D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-11 2.48D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-13 2.25D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.71D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 96.15 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: Alpha Orbitals: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35060 -19.34971 -19.32931 -19.32853 -10.36536 Alpha occ. eigenvalues -- -10.36176 -10.30768 -10.29166 -10.28656 -1.29293 Alpha occ. eigenvalues -- -1.26589 -1.03772 -0.98222 -0.90490 -0.86533 Alpha occ. eigenvalues -- -0.80265 -0.73457 -0.69035 -0.67096 -0.62008 Alpha occ. eigenvalues -- -0.60856 -0.60001 -0.56269 -0.55329 -0.54174 Alpha occ. eigenvalues -- -0.52830 -0.50741 -0.48865 -0.47905 -0.47039 Alpha occ. eigenvalues -- -0.46183 -0.44633 -0.44049 -0.38877 -0.38553 Alpha occ. eigenvalues -- -0.37527 -0.36533 Alpha virt. eigenvalues -- 0.02483 0.03420 0.03568 0.04416 0.05413 Alpha virt. eigenvalues -- 0.05429 0.05960 0.06324 0.06438 0.07910 Alpha virt. eigenvalues -- 0.08157 0.10094 0.10469 0.10711 0.11071 Alpha virt. eigenvalues -- 0.11448 0.11754 0.12436 0.12728 0.13252 Alpha virt. eigenvalues -- 0.13471 0.14129 0.14402 0.14632 0.15175 Alpha virt. eigenvalues -- 0.15520 0.15664 0.16497 0.16889 0.17479 Alpha virt. eigenvalues -- 0.17790 0.19148 0.19892 0.20124 0.21107 Alpha virt. eigenvalues -- 0.21219 0.21803 0.22011 0.22376 0.23388 Alpha virt. eigenvalues -- 0.23442 0.23995 0.24572 0.24940 0.25195 Alpha virt. eigenvalues -- 0.25583 0.26057 0.26660 0.27343 0.27709 Alpha virt. eigenvalues -- 0.28257 0.28763 0.28983 0.30114 0.31094 Alpha virt. eigenvalues -- 0.31407 0.31752 0.32507 0.33015 0.33027 Alpha virt. eigenvalues -- 0.33496 0.34400 0.35125 0.35550 0.35986 Alpha virt. eigenvalues -- 0.36310 0.37243 0.37577 0.37676 0.38188 Alpha virt. eigenvalues -- 0.38501 0.38843 0.39132 0.39731 0.40208 Alpha virt. eigenvalues -- 0.40721 0.41165 0.41411 0.41778 0.42477 Alpha virt. eigenvalues -- 0.42844 0.43542 0.43762 0.44323 0.44753 Alpha virt. eigenvalues -- 0.45752 0.46091 0.46333 0.46678 0.47357 Alpha virt. eigenvalues -- 0.47623 0.48645 0.48862 0.49784 0.50565 Alpha virt. eigenvalues -- 0.51024 0.51520 0.51664 0.52162 0.52932 Alpha virt. eigenvalues -- 0.53162 0.53748 0.54858 0.55118 0.55382 Alpha virt. eigenvalues -- 0.56070 0.56675 0.57297 0.57717 0.58087 Alpha virt. eigenvalues -- 0.58738 0.58901 0.59894 0.60674 0.61468 Alpha virt. eigenvalues -- 0.61939 0.62118 0.62773 0.63860 0.65050 Alpha virt. eigenvalues -- 0.65392 0.66176 0.66724 0.68069 0.68804 Alpha virt. eigenvalues -- 0.70093 0.70660 0.72038 0.72449 0.73598 Alpha virt. eigenvalues -- 0.74475 0.74936 0.76096 0.76258 0.76803 Alpha virt. eigenvalues -- 0.77975 0.78304 0.78927 0.79336 0.79976 Alpha virt. eigenvalues -- 0.80697 0.81513 0.82150 0.82736 0.83922 Alpha virt. eigenvalues -- 0.83987 0.85118 0.85885 0.86105 0.86689 Alpha virt. eigenvalues -- 0.87435 0.87953 0.88941 0.89519 0.89678 Alpha virt. eigenvalues -- 0.90312 0.91222 0.92027 0.92219 0.92589 Alpha virt. eigenvalues -- 0.93269 0.94192 0.94751 0.94791 0.95036 Alpha virt. eigenvalues -- 0.96068 0.96949 0.97692 0.97948 0.99332 Alpha virt. eigenvalues -- 0.99565 1.00186 1.00694 1.00968 1.01655 Alpha virt. eigenvalues -- 1.02820 1.03517 1.04193 1.04439 1.05535 Alpha virt. eigenvalues -- 1.06694 1.06920 1.07810 1.08284 1.08780 Alpha virt. eigenvalues -- 1.09201 1.09682 1.10295 1.10978 1.11999 Alpha virt. eigenvalues -- 1.12843 1.13592 1.13881 1.14626 1.16023 Alpha virt. eigenvalues -- 1.16807 1.17408 1.17940 1.18772 1.19546 Alpha virt. eigenvalues -- 1.20878 1.21065 1.21348 1.22195 1.22710 Alpha virt. eigenvalues -- 1.23693 1.25551 1.25840 1.26085 1.27121 Alpha virt. eigenvalues -- 1.27447 1.28191 1.29065 1.30255 1.30325 Alpha virt. eigenvalues -- 1.31844 1.32924 1.33589 1.33924 1.34416 Alpha virt. eigenvalues -- 1.36232 1.37151 1.37450 1.38591 1.39951 Alpha virt. eigenvalues -- 1.40266 1.40340 1.42529 1.42872 1.43683 Alpha virt. eigenvalues -- 1.43886 1.44869 1.46333 1.47098 1.47738 Alpha virt. eigenvalues -- 1.48396 1.49417 1.50104 1.50813 1.51654 Alpha virt. eigenvalues -- 1.51948 1.52610 1.52991 1.54201 1.56111 Alpha virt. eigenvalues -- 1.56395 1.56526 1.57365 1.57535 1.58016 Alpha virt. eigenvalues -- 1.58688 1.58939 1.60267 1.61835 1.62022 Alpha virt. eigenvalues -- 1.62386 1.62438 1.63040 1.63961 1.64622 Alpha virt. eigenvalues -- 1.66404 1.67104 1.67835 1.69194 1.69555 Alpha virt. eigenvalues -- 1.70671 1.71285 1.72000 1.72480 1.73595 Alpha virt. eigenvalues -- 1.74300 1.75562 1.76327 1.77465 1.77758 Alpha virt. eigenvalues -- 1.78203 1.79069 1.79638 1.80179 1.81866 Alpha virt. eigenvalues -- 1.82312 1.83823 1.84788 1.85434 1.85779 Alpha virt. eigenvalues -- 1.86511 1.87282 1.87735 1.89149 1.90247 Alpha virt. eigenvalues -- 1.90468 1.91263 1.92574 1.92969 1.94592 Alpha virt. eigenvalues -- 1.95519 1.96699 1.97978 1.99149 1.99372 Alpha virt. eigenvalues -- 2.01985 2.03551 2.04356 2.05222 2.05975 Alpha virt. eigenvalues -- 2.06344 2.09110 2.10047 2.10816 2.11836 Alpha virt. eigenvalues -- 2.12682 2.13346 2.14453 2.16042 2.16505 Alpha virt. eigenvalues -- 2.17676 2.17809 2.19062 2.19636 2.21053 Alpha virt. eigenvalues -- 2.22585 2.23023 2.23167 2.25441 2.26513 Alpha virt. eigenvalues -- 2.28397 2.29067 2.29794 2.31451 2.32072 Alpha virt. eigenvalues -- 2.33191 2.34388 2.36506 2.37227 2.38946 Alpha virt. eigenvalues -- 2.41092 2.42114 2.42563 2.43687 2.45871 Alpha virt. eigenvalues -- 2.46674 2.49131 2.50203 2.52002 2.55146 Alpha virt. eigenvalues -- 2.55544 2.56829 2.58836 2.62413 2.62636 Alpha virt. eigenvalues -- 2.64278 2.64812 2.66787 2.68719 2.70379 Alpha virt. eigenvalues -- 2.71470 2.73899 2.75404 2.77388 2.78432 Alpha virt. eigenvalues -- 2.80874 2.82345 2.84776 2.85413 2.87737 Alpha virt. eigenvalues -- 2.87879 2.90494 2.93378 2.94225 2.96086 Alpha virt. eigenvalues -- 2.97643 2.99844 3.02523 3.04562 3.05569 Alpha virt. eigenvalues -- 3.07895 3.08619 3.11682 3.13021 3.13894 Alpha virt. eigenvalues -- 3.15846 3.16267 3.18806 3.23481 3.24287 Alpha virt. eigenvalues -- 3.24738 3.25784 3.27546 3.29619 3.30294 Alpha virt. eigenvalues -- 3.30981 3.33043 3.33471 3.35023 3.35934 Alpha virt. eigenvalues -- 3.37964 3.38464 3.40264 3.41858 3.43278 Alpha virt. eigenvalues -- 3.44529 3.45510 3.46330 3.48540 3.49640 Alpha virt. eigenvalues -- 3.50243 3.51522 3.51801 3.52747 3.54790 Alpha virt. eigenvalues -- 3.55528 3.56731 3.58290 3.59916 3.61430 Alpha virt. eigenvalues -- 3.61929 3.62314 3.63586 3.65434 3.67426 Alpha virt. eigenvalues -- 3.68754 3.70108 3.72075 3.72956 3.73123 Alpha virt. eigenvalues -- 3.74853 3.76297 3.77486 3.78761 3.79793 Alpha virt. eigenvalues -- 3.80888 3.81576 3.83729 3.85039 3.86128 Alpha virt. eigenvalues -- 3.89116 3.91198 3.91959 3.93204 3.94065 Alpha virt. eigenvalues -- 3.96017 3.98494 3.99361 4.00965 4.01690 Alpha virt. eigenvalues -- 4.02658 4.03883 4.05273 4.05431 4.05851 Alpha virt. eigenvalues -- 4.06569 4.08108 4.11059 4.12131 4.12790 Alpha virt. eigenvalues -- 4.13875 4.15226 4.17003 4.17747 4.17974 Alpha virt. eigenvalues -- 4.19822 4.20616 4.21639 4.23460 4.26139 Alpha virt. eigenvalues -- 4.29628 4.30628 4.32295 4.33527 4.34108 Alpha virt. eigenvalues -- 4.35582 4.36704 4.37994 4.41053 4.41756 Alpha virt. eigenvalues -- 4.44579 4.45610 4.47510 4.48098 4.49645 Alpha virt. eigenvalues -- 4.52338 4.54124 4.55636 4.56554 4.58966 Alpha virt. eigenvalues -- 4.59346 4.60996 4.62455 4.62737 4.63765 Alpha virt. eigenvalues -- 4.65118 4.66873 4.67421 4.69823 4.72227 Alpha virt. eigenvalues -- 4.72677 4.74960 4.77584 4.81209 4.82137 Alpha virt. eigenvalues -- 4.83167 4.83738 4.85112 4.89628 4.91254 Alpha virt. eigenvalues -- 4.93329 4.93774 4.94646 4.94843 4.95210 Alpha virt. eigenvalues -- 4.99385 5.00320 5.01706 5.02553 5.04551 Alpha virt. eigenvalues -- 5.06140 5.08643 5.08891 5.10283 5.12265 Alpha virt. eigenvalues -- 5.13019 5.14472 5.16505 5.19182 5.19872 Alpha virt. eigenvalues -- 5.20611 5.22408 5.23432 5.23717 5.28973 Alpha virt. eigenvalues -- 5.29702 5.30643 5.31421 5.37754 5.38423 Alpha virt. eigenvalues -- 5.41399 5.43804 5.45942 5.46795 5.49913 Alpha virt. eigenvalues -- 5.52315 5.54025 5.57230 5.58244 5.62657 Alpha virt. eigenvalues -- 5.64665 5.66902 5.69782 5.73405 5.74722 Alpha virt. eigenvalues -- 5.76703 5.77435 5.85410 5.86911 5.88043 Alpha virt. eigenvalues -- 5.92498 5.93918 5.95151 5.98091 5.99679 Alpha virt. eigenvalues -- 6.01115 6.03757 6.05868 6.09556 6.16041 Alpha virt. eigenvalues -- 6.21361 6.24828 6.27259 6.28764 6.32085 Alpha virt. eigenvalues -- 6.36611 6.40549 6.43622 6.43821 6.46304 Alpha virt. eigenvalues -- 6.48491 6.49610 6.54734 6.57135 6.58631 Alpha virt. eigenvalues -- 6.60630 6.61504 6.64240 6.66209 6.67802 Alpha virt. eigenvalues -- 6.69944 6.72889 6.75324 6.77850 6.86629 Alpha virt. eigenvalues -- 6.90264 6.94147 6.96660 6.97583 7.00003 Alpha virt. eigenvalues -- 7.03068 7.05333 7.05857 7.08755 7.10827 Alpha virt. eigenvalues -- 7.11568 7.12528 7.14953 7.17806 7.19724 Alpha virt. eigenvalues -- 7.29441 7.36452 7.39277 7.41236 7.47255 Alpha virt. eigenvalues -- 7.50575 7.51067 7.60417 7.79132 7.83288 Alpha virt. eigenvalues -- 7.95403 7.97874 8.09365 8.41032 8.42324 Alpha virt. eigenvalues -- 8.61837 14.10714 14.83369 15.37320 15.64872 Alpha virt. eigenvalues -- 17.40800 17.50490 17.89163 18.21839 19.17214 Beta occ. eigenvalues -- -19.34664 -19.34565 -19.31931 -19.31880 -10.36538 Beta occ. eigenvalues -- -10.36179 -10.30771 -10.29159 -10.28654 -1.27726 Beta occ. eigenvalues -- -1.25018 -1.02179 -0.96163 -0.89917 -0.86239 Beta occ. eigenvalues -- -0.80047 -0.73158 -0.68608 -0.65303 -0.61244 Beta occ. eigenvalues -- -0.59965 -0.58649 -0.55849 -0.54250 -0.52123 Beta occ. eigenvalues -- -0.50899 -0.50038 -0.48284 -0.47263 -0.46192 Beta occ. eigenvalues -- -0.45543 -0.44410 -0.43905 -0.37713 -0.37281 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10133 0.02484 0.03433 0.03554 0.04437 Beta virt. eigenvalues -- 0.05417 0.05431 0.05984 0.06316 0.06444 Beta virt. eigenvalues -- 0.07924 0.08146 0.10149 0.10548 0.10769 Beta virt. eigenvalues -- 0.11103 0.11483 0.11869 0.12491 0.12781 Beta virt. eigenvalues -- 0.13493 0.13854 0.14239 0.14494 0.14664 Beta virt. eigenvalues -- 0.15214 0.15539 0.15786 0.16597 0.17062 Beta virt. eigenvalues -- 0.17609 0.17801 0.19161 0.20142 0.20159 Beta virt. eigenvalues -- 0.21270 0.21356 0.21855 0.22202 0.22428 Beta virt. eigenvalues -- 0.23494 0.23524 0.24007 0.24668 0.24989 Beta virt. eigenvalues -- 0.25197 0.25599 0.26099 0.26692 0.27404 Beta virt. eigenvalues -- 0.27729 0.28356 0.28795 0.29053 0.30170 Beta virt. eigenvalues -- 0.31143 0.31473 0.31822 0.32543 0.33055 Beta virt. eigenvalues -- 0.33096 0.33581 0.34480 0.35142 0.35572 Beta virt. eigenvalues -- 0.36120 0.36451 0.37259 0.37640 0.37723 Beta virt. eigenvalues -- 0.38253 0.38527 0.39064 0.39224 0.39806 Beta virt. eigenvalues -- 0.40330 0.40772 0.41334 0.41442 0.41894 Beta virt. eigenvalues -- 0.42540 0.42997 0.43637 0.43808 0.44407 Beta virt. eigenvalues -- 0.44815 0.45853 0.46138 0.46542 0.46697 Beta virt. eigenvalues -- 0.47381 0.47644 0.48717 0.49119 0.49916 Beta virt. eigenvalues -- 0.50601 0.51107 0.51527 0.51998 0.52200 Beta virt. eigenvalues -- 0.52961 0.53242 0.53794 0.54887 0.55150 Beta virt. eigenvalues -- 0.55391 0.56166 0.56699 0.57358 0.57810 Beta virt. eigenvalues -- 0.58140 0.58784 0.58929 0.59942 0.60776 Beta virt. eigenvalues -- 0.61517 0.62001 0.62166 0.62867 0.63961 Beta virt. eigenvalues -- 0.65111 0.65437 0.66243 0.66776 0.68139 Beta virt. eigenvalues -- 0.68863 0.70122 0.70710 0.72108 0.72467 Beta virt. eigenvalues -- 0.73630 0.74513 0.74975 0.76129 0.76330 Beta virt. eigenvalues -- 0.76863 0.78100 0.78379 0.78946 0.79369 Beta virt. eigenvalues -- 0.80032 0.80712 0.81548 0.82212 0.82781 Beta virt. eigenvalues -- 0.83951 0.84001 0.85181 0.85920 0.86150 Beta virt. eigenvalues -- 0.86710 0.87486 0.88020 0.89037 0.89574 Beta virt. eigenvalues -- 0.89883 0.90373 0.91337 0.92074 0.92342 Beta virt. eigenvalues -- 0.92648 0.93324 0.94280 0.94822 0.94883 Beta virt. eigenvalues -- 0.95068 0.96166 0.97039 0.97759 0.97979 Beta virt. eigenvalues -- 0.99432 0.99611 1.00266 1.00751 1.01221 Beta virt. eigenvalues -- 1.01739 1.02905 1.03585 1.04305 1.04600 Beta virt. eigenvalues -- 1.05612 1.06732 1.06990 1.07949 1.08335 Beta virt. eigenvalues -- 1.08809 1.09242 1.09784 1.10334 1.11019 Beta virt. eigenvalues -- 1.12039 1.12927 1.13666 1.13941 1.14655 Beta virt. eigenvalues -- 1.16079 1.16860 1.17454 1.18002 1.18830 Beta virt. eigenvalues -- 1.19587 1.20916 1.21099 1.21439 1.22223 Beta virt. eigenvalues -- 1.22746 1.23756 1.25609 1.25898 1.26301 Beta virt. eigenvalues -- 1.27177 1.27492 1.28251 1.29105 1.30320 Beta virt. eigenvalues -- 1.30496 1.31879 1.32985 1.33607 1.34032 Beta virt. eigenvalues -- 1.34477 1.36289 1.37215 1.37502 1.38620 Beta virt. eigenvalues -- 1.40061 1.40330 1.40438 1.42632 1.42952 Beta virt. eigenvalues -- 1.43784 1.43976 1.44973 1.46529 1.47196 Beta virt. eigenvalues -- 1.47901 1.48417 1.49493 1.50174 1.50894 Beta virt. eigenvalues -- 1.51692 1.51991 1.52699 1.53028 1.54294 Beta virt. eigenvalues -- 1.56135 1.56464 1.56600 1.57408 1.57618 Beta virt. eigenvalues -- 1.58051 1.58792 1.59001 1.60326 1.61881 Beta virt. eigenvalues -- 1.62069 1.62462 1.62497 1.63114 1.63996 Beta virt. eigenvalues -- 1.64699 1.66462 1.67142 1.67908 1.69306 Beta virt. eigenvalues -- 1.69669 1.70729 1.71339 1.72054 1.72581 Beta virt. eigenvalues -- 1.73670 1.74462 1.75623 1.76506 1.77531 Beta virt. eigenvalues -- 1.77969 1.78307 1.79219 1.79734 1.80304 Beta virt. eigenvalues -- 1.81981 1.82460 1.83997 1.84843 1.85650 Beta virt. eigenvalues -- 1.85888 1.86572 1.87648 1.87830 1.89214 Beta virt. eigenvalues -- 1.90332 1.90611 1.91379 1.92677 1.93123 Beta virt. eigenvalues -- 1.94681 1.95638 1.96874 1.98098 1.99248 Beta virt. eigenvalues -- 1.99463 2.02123 2.03679 2.04489 2.05355 Beta virt. eigenvalues -- 2.06170 2.06400 2.09254 2.10145 2.10993 Beta virt. eigenvalues -- 2.11966 2.12818 2.13421 2.14542 2.16123 Beta virt. eigenvalues -- 2.16658 2.17982 2.18070 2.19406 2.19863 Beta virt. eigenvalues -- 2.21295 2.22697 2.23182 2.23548 2.25631 Beta virt. eigenvalues -- 2.26712 2.28643 2.29268 2.30075 2.31653 Beta virt. eigenvalues -- 2.32247 2.33425 2.34624 2.36773 2.37622 Beta virt. eigenvalues -- 2.39313 2.41329 2.42417 2.42991 2.44014 Beta virt. eigenvalues -- 2.46154 2.46943 2.49342 2.50420 2.52353 Beta virt. eigenvalues -- 2.55560 2.55938 2.57070 2.59181 2.62715 Beta virt. eigenvalues -- 2.62995 2.64768 2.65192 2.67106 2.68977 Beta virt. eigenvalues -- 2.70751 2.71825 2.74309 2.75782 2.77701 Beta virt. eigenvalues -- 2.78725 2.81165 2.82739 2.85086 2.85717 Beta virt. eigenvalues -- 2.88069 2.88281 2.91029 2.93703 2.94575 Beta virt. eigenvalues -- 2.96446 2.97866 3.00156 3.02822 3.04856 Beta virt. eigenvalues -- 3.05814 3.08284 3.08989 3.12003 3.13365 Beta virt. eigenvalues -- 3.14270 3.16303 3.16434 3.19178 3.23726 Beta virt. eigenvalues -- 3.24739 3.24955 3.25938 3.27922 3.29740 Beta virt. eigenvalues -- 3.30514 3.31255 3.33156 3.33740 3.35318 Beta virt. eigenvalues -- 3.36096 3.38197 3.38598 3.40369 3.41978 Beta virt. eigenvalues -- 3.43385 3.44654 3.45635 3.46557 3.48572 Beta virt. eigenvalues -- 3.49749 3.50364 3.51620 3.51935 3.52890 Beta virt. eigenvalues -- 3.54836 3.55579 3.56767 3.58422 3.60035 Beta virt. eigenvalues -- 3.61519 3.62018 3.62373 3.63663 3.65486 Beta virt. eigenvalues -- 3.67466 3.68796 3.70162 3.72125 3.72985 Beta virt. eigenvalues -- 3.73151 3.74879 3.76348 3.77540 3.78797 Beta virt. eigenvalues -- 3.79828 3.80936 3.81624 3.83787 3.85093 Beta virt. eigenvalues -- 3.86176 3.89165 3.91254 3.91993 3.93266 Beta virt. eigenvalues -- 3.94113 3.96074 3.98524 3.99372 4.01021 Beta virt. eigenvalues -- 4.01710 4.02687 4.03941 4.05314 4.05468 Beta virt. eigenvalues -- 4.05855 4.06641 4.08181 4.11032 4.12221 Beta virt. eigenvalues -- 4.12780 4.13892 4.15348 4.17000 4.17818 Beta virt. eigenvalues -- 4.18023 4.19822 4.20627 4.21581 4.23511 Beta virt. eigenvalues -- 4.26165 4.29697 4.30725 4.32350 4.33522 Beta virt. eigenvalues -- 4.34131 4.35946 4.36786 4.38112 4.41142 Beta virt. eigenvalues -- 4.42208 4.44881 4.45684 4.47791 4.48773 Beta virt. eigenvalues -- 4.49889 4.52658 4.54193 4.55761 4.56647 Beta virt. eigenvalues -- 4.59034 4.59378 4.61131 4.62519 4.62826 Beta virt. eigenvalues -- 4.63943 4.65667 4.66946 4.67556 4.69878 Beta virt. eigenvalues -- 4.72507 4.72893 4.75127 4.77642 4.81261 Beta virt. eigenvalues -- 4.82243 4.83279 4.83958 4.85175 4.89726 Beta virt. eigenvalues -- 4.91385 4.93422 4.93852 4.94862 4.94942 Beta virt. eigenvalues -- 4.95409 4.99551 5.00440 5.01788 5.02719 Beta virt. eigenvalues -- 5.04634 5.06187 5.08825 5.09041 5.10411 Beta virt. eigenvalues -- 5.12353 5.13204 5.14492 5.16740 5.19217 Beta virt. eigenvalues -- 5.19937 5.20755 5.22516 5.23568 5.23858 Beta virt. eigenvalues -- 5.29017 5.29760 5.30744 5.31477 5.37830 Beta virt. eigenvalues -- 5.38483 5.41477 5.43842 5.45990 5.46847 Beta virt. eigenvalues -- 5.49976 5.52431 5.54044 5.57268 5.58293 Beta virt. eigenvalues -- 5.62735 5.64799 5.67029 5.69935 5.73982 Beta virt. eigenvalues -- 5.75155 5.77187 5.78831 5.85600 5.86966 Beta virt. eigenvalues -- 5.88568 5.92528 5.94121 5.95227 5.98199 Beta virt. eigenvalues -- 5.99968 6.01268 6.04038 6.06072 6.10104 Beta virt. eigenvalues -- 6.16637 6.22471 6.25853 6.27939 6.29412 Beta virt. eigenvalues -- 6.32761 6.37089 6.42025 6.44178 6.44928 Beta virt. eigenvalues -- 6.46681 6.48935 6.50592 6.55559 6.57673 Beta virt. eigenvalues -- 6.59170 6.61027 6.62554 6.65275 6.66938 Beta virt. eigenvalues -- 6.68438 6.70710 6.73781 6.76222 6.79040 Beta virt. eigenvalues -- 6.88670 6.91937 6.96513 6.97799 6.98933 Beta virt. eigenvalues -- 7.01614 7.05094 7.07031 7.07760 7.10358 Beta virt. eigenvalues -- 7.11771 7.12833 7.13437 7.16028 7.19226 Beta virt. eigenvalues -- 7.21479 7.31592 7.38019 7.40648 7.42769 Beta virt. eigenvalues -- 7.48719 7.52251 7.53316 7.62387 7.79895 Beta virt. eigenvalues -- 7.83972 7.96735 7.99088 8.11657 8.41630 Beta virt. eigenvalues -- 8.42920 8.63956 14.12060 14.84568 15.37992 Beta virt. eigenvalues -- 15.65461 17.40808 17.50503 17.89173 18.21846 Beta virt. eigenvalues -- 19.17229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.206967 0.329407 0.329496 0.487296 -0.195789 -0.132899 2 H 0.329407 0.382666 -0.012713 -0.013789 0.011363 0.013885 3 H 0.329496 -0.012713 0.377444 -0.009813 0.030207 0.001743 4 H 0.487296 -0.013789 -0.009813 0.437392 -0.031430 -0.050015 5 C -0.195789 0.011363 0.030207 -0.031430 6.410499 0.209388 6 H -0.132899 0.013885 0.001743 -0.050015 0.209388 0.758476 7 C -0.051031 -0.061008 -0.000819 0.000081 -0.275607 -0.118629 8 H 0.006736 -0.005275 0.005441 0.000302 -0.132431 -0.082035 9 C 0.005982 0.005846 0.001842 0.001602 0.047215 0.016045 10 H 0.000832 -0.001122 -0.011999 -0.000052 -0.058077 0.000937 11 H -0.006600 -0.001464 0.005396 0.000436 -0.001249 -0.019628 12 C -0.004129 0.001932 -0.001214 -0.000010 -0.016053 0.002958 13 H 0.001478 0.000172 -0.000090 0.000094 0.009243 0.000871 14 H -0.000066 0.000029 -0.000516 0.000037 -0.000451 0.000476 15 H 0.000109 0.000178 -0.000085 0.000082 0.008418 0.000368 16 O 0.034267 0.004771 -0.008057 -0.007392 -0.383246 0.038518 17 O -0.031523 0.001374 0.004424 -0.002223 -0.130865 -0.013675 18 H 0.016841 0.003044 -0.001500 -0.000011 -0.003199 0.008790 19 O -0.014393 0.004704 0.001494 0.001878 0.041379 0.006983 20 O 0.015624 0.007926 0.001827 -0.000027 -0.006840 -0.006187 7 8 9 10 11 12 1 C -0.051031 0.006736 0.005982 0.000832 -0.006600 -0.004129 2 H -0.061008 -0.005275 0.005846 -0.001122 -0.001464 0.001932 3 H -0.000819 0.005441 0.001842 -0.011999 0.005396 -0.001214 4 H 0.000081 0.000302 0.001602 -0.000052 0.000436 -0.000010 5 C -0.275607 -0.132431 0.047215 -0.058077 -0.001249 -0.016053 6 H -0.118629 -0.082035 0.016045 0.000937 -0.019628 0.002958 7 C 5.948963 0.394753 -0.275379 -0.063013 -0.007482 0.061297 8 H 0.394753 0.591079 -0.091757 -0.000476 0.016756 -0.021022 9 C -0.275379 -0.091757 5.985272 0.476345 0.372387 -0.080849 10 H -0.063013 -0.000476 0.476345 0.518487 -0.018292 -0.052078 11 H -0.007482 0.016756 0.372387 -0.018292 0.361659 -0.022994 12 C 0.061297 -0.021022 -0.080849 -0.052078 -0.022994 5.986102 13 H -0.002575 -0.011650 0.006290 -0.003008 -0.006099 0.388804 14 H -0.003175 -0.002202 -0.034963 -0.001688 -0.004081 0.443847 15 H -0.023662 -0.002902 0.016032 -0.009562 0.000001 0.371096 16 O 0.094188 0.042463 -0.005826 0.004102 0.002115 -0.005915 17 O 0.085805 0.008550 -0.000364 -0.000893 0.001050 0.003077 18 H -0.028688 -0.004762 0.001900 -0.001146 0.000052 0.002018 19 O -0.088737 -0.102382 0.065064 0.022291 -0.002156 -0.012438 20 O -0.137092 0.029721 0.002681 -0.006811 0.000525 0.001973 13 14 15 16 17 18 1 C 0.001478 -0.000066 0.000109 0.034267 -0.031523 0.016841 2 H 0.000172 0.000029 0.000178 0.004771 0.001374 0.003044 3 H -0.000090 -0.000516 -0.000085 -0.008057 0.004424 -0.001500 4 H 0.000094 0.000037 0.000082 -0.007392 -0.002223 -0.000011 5 C 0.009243 -0.000451 0.008418 -0.383246 -0.130865 -0.003199 6 H 0.000871 0.000476 0.000368 0.038518 -0.013675 0.008790 7 C -0.002575 -0.003175 -0.023662 0.094188 0.085805 -0.028688 8 H -0.011650 -0.002202 -0.002902 0.042463 0.008550 -0.004762 9 C 0.006290 -0.034963 0.016032 -0.005826 -0.000364 0.001900 10 H -0.003008 -0.001688 -0.009562 0.004102 -0.000893 -0.001146 11 H -0.006099 -0.004081 0.000001 0.002115 0.001050 0.000052 12 C 0.388804 0.443847 0.371096 -0.005915 0.003077 0.002018 13 H 0.363316 0.003373 0.009040 -0.000265 -0.000127 -0.000016 14 H 0.003373 0.356757 -0.005065 -0.000299 0.000018 0.000069 15 H 0.009040 -0.005065 0.340984 -0.000448 0.000015 0.000241 16 O -0.000265 -0.000299 -0.000448 8.819299 -0.285412 0.021912 17 O -0.000127 0.000018 0.000015 -0.285412 8.908244 0.060957 18 H -0.000016 0.000069 0.000241 0.021912 0.060957 0.525912 19 O -0.002605 0.004969 -0.011251 0.008815 0.016303 0.015655 20 O -0.001930 -0.000527 0.000515 0.034624 -0.215269 0.054212 19 20 1 C -0.014393 0.015624 2 H 0.004704 0.007926 3 H 0.001494 0.001827 4 H 0.001878 -0.000027 5 C 0.041379 -0.006840 6 H 0.006983 -0.006187 7 C -0.088737 -0.137092 8 H -0.102382 0.029721 9 C 0.065064 0.002681 10 H 0.022291 -0.006811 11 H -0.002156 0.000525 12 C -0.012438 0.001973 13 H -0.002605 -0.001930 14 H 0.004969 -0.000527 15 H -0.011251 0.000515 16 O 0.008815 0.034624 17 O 0.016303 -0.215269 18 H 0.015655 0.054212 19 O 8.725260 -0.281368 20 O -0.281368 8.931734 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004377 0.001592 -0.002205 0.000202 -0.006065 -0.001520 2 H 0.001592 0.000817 -0.001741 0.000216 -0.001864 -0.000825 3 H -0.002205 -0.001741 0.003965 -0.004856 0.009671 0.002177 4 H 0.000202 0.000216 -0.004856 0.009841 -0.015605 -0.002152 5 C -0.006065 -0.001864 0.009671 -0.015605 0.064754 0.014460 6 H -0.001520 -0.000825 0.002177 -0.002152 0.014460 -0.008024 7 C 0.004977 0.003351 -0.008935 0.012399 -0.079329 -0.005332 8 H 0.001185 0.000267 -0.000074 0.000130 -0.002823 0.001350 9 C -0.000851 -0.000777 0.001839 -0.000926 0.006449 -0.000514 10 H 0.000123 0.000251 0.001427 -0.000397 0.002079 0.000176 11 H -0.000132 0.000060 -0.001330 0.000447 -0.005308 -0.000295 12 C -0.000289 -0.000025 -0.000443 0.000273 -0.004885 -0.000564 13 H -0.000048 -0.000032 -0.000012 0.000015 0.000761 -0.000003 14 H 0.000177 0.000000 -0.000009 0.000038 0.000634 -0.000009 15 H -0.000077 0.000007 -0.000020 -0.000015 -0.000001 0.000042 16 O -0.003954 0.001186 -0.001061 0.005043 0.006313 0.001882 17 O 0.004588 -0.002555 0.000239 -0.004126 -0.003796 0.000059 18 H -0.003561 -0.000211 0.000227 -0.000351 -0.002067 -0.000864 19 O 0.005108 -0.001696 -0.000917 0.001266 -0.013014 -0.000984 20 O -0.001449 0.000452 0.000923 -0.001926 0.030591 0.001581 7 8 9 10 11 12 1 C 0.004977 0.001185 -0.000851 0.000123 -0.000132 -0.000289 2 H 0.003351 0.000267 -0.000777 0.000251 0.000060 -0.000025 3 H -0.008935 -0.000074 0.001839 0.001427 -0.001330 -0.000443 4 H 0.012399 0.000130 -0.000926 -0.000397 0.000447 0.000273 5 C -0.079329 -0.002823 0.006449 0.002079 -0.005308 -0.004885 6 H -0.005332 0.001350 -0.000514 0.000176 -0.000295 -0.000564 7 C 0.087266 0.000515 -0.008939 -0.001100 0.008572 0.010141 8 H 0.000515 0.009009 0.000602 0.000632 -0.000657 0.001465 9 C -0.008939 0.000602 -0.001451 -0.000763 -0.002908 -0.003051 10 H -0.001100 0.000632 -0.000763 -0.004021 -0.000532 -0.000658 11 H 0.008572 -0.000657 -0.002908 -0.000532 0.004801 0.001852 12 C 0.010141 0.001465 -0.003051 -0.000658 0.001852 0.002693 13 H -0.002377 -0.000195 0.001279 0.000345 -0.000657 -0.001244 14 H -0.001884 -0.000081 -0.000531 0.001219 -0.001759 -0.001199 15 H -0.000352 -0.000200 0.000596 0.000143 0.000112 0.000095 16 O -0.023162 0.000903 0.002113 0.000214 -0.000541 -0.001162 17 O 0.027976 0.000191 -0.002306 -0.000123 0.000422 0.001654 18 H 0.005635 0.001261 -0.001567 -0.000073 0.000068 0.000068 19 O 0.002243 -0.005401 0.007421 0.000084 -0.001857 -0.005703 20 O -0.034256 -0.000093 0.003643 0.000252 -0.000379 0.001286 13 14 15 16 17 18 1 C -0.000048 0.000177 -0.000077 -0.003954 0.004588 -0.003561 2 H -0.000032 0.000000 0.000007 0.001186 -0.002555 -0.000211 3 H -0.000012 -0.000009 -0.000020 -0.001061 0.000239 0.000227 4 H 0.000015 0.000038 -0.000015 0.005043 -0.004126 -0.000351 5 C 0.000761 0.000634 -0.000001 0.006313 -0.003796 -0.002067 6 H -0.000003 -0.000009 0.000042 0.001882 0.000059 -0.000864 7 C -0.002377 -0.001884 -0.000352 -0.023162 0.027976 0.005635 8 H -0.000195 -0.000081 -0.000200 0.000903 0.000191 0.001261 9 C 0.001279 -0.000531 0.000596 0.002113 -0.002306 -0.001567 10 H 0.000345 0.001219 0.000143 0.000214 -0.000123 -0.000073 11 H -0.000657 -0.001759 0.000112 -0.000541 0.000422 0.000068 12 C -0.001244 -0.001199 0.000095 -0.001162 0.001654 0.000068 13 H -0.000141 0.001135 -0.000574 0.000060 0.000022 -0.000110 14 H 0.001135 0.001779 0.000037 0.000026 0.000049 -0.000041 15 H -0.000574 0.000037 0.000009 -0.000031 -0.000024 0.000068 16 O 0.000060 0.000026 -0.000031 0.206918 -0.063036 -0.008357 17 O 0.000022 0.000049 -0.000024 -0.063036 0.466377 0.042803 18 H -0.000110 -0.000041 0.000068 -0.008357 0.042803 -0.141558 19 O 0.001986 0.000850 0.000985 0.000956 0.008914 -0.007179 20 O -0.000161 0.000050 0.000113 0.018703 -0.086090 0.033455 19 20 1 C 0.005108 -0.001449 2 H -0.001696 0.000452 3 H -0.000917 0.000923 4 H 0.001266 -0.001926 5 C -0.013014 0.030591 6 H -0.000984 0.001581 7 C 0.002243 -0.034256 8 H -0.005401 -0.000093 9 C 0.007421 0.003643 10 H 0.000084 0.000252 11 H -0.001857 -0.000379 12 C -0.005703 0.001286 13 H 0.001986 -0.000161 14 H 0.000850 0.000050 15 H 0.000985 0.000113 16 O 0.000956 0.018703 17 O 0.008914 -0.086090 18 H -0.007179 0.033455 19 O 0.201529 -0.057887 20 O -0.057887 0.496200 Mulliken charges and spin densities: 1 2 1 C -0.998606 0.002176 2 H 0.328076 -0.001528 3 H 0.287491 -0.001136 4 H 0.185562 -0.000483 5 C 0.467526 0.000954 6 H 0.363629 0.000640 7 C 0.551811 -0.002591 8 H 0.361091 0.007989 9 C -0.515367 -0.000639 10 H 0.205222 -0.000722 11 H 0.329668 -0.000020 12 C -1.046401 0.000303 13 H 0.245684 0.000049 14 H 0.243457 0.000481 15 H 0.305895 0.000914 16 O -0.408216 0.143014 17 O -0.409466 0.391238 18 H 0.327719 -0.082352 19 O -0.399466 0.136704 20 O -0.425309 0.405008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.197478 -0.000971 5 C 0.831155 0.001594 7 C 0.912903 0.005398 9 C 0.019523 -0.001381 12 C -0.251365 0.001748 16 O -0.408216 0.143014 17 O -0.081747 0.308885 19 O -0.399466 0.136704 20 O -0.425309 0.405008 APT charges: 1 1 C 0.011397 2 H 0.013541 3 H 0.013703 4 H 0.018441 5 C 0.253930 6 H 0.016611 7 C 0.219830 8 H -0.027988 9 C 0.117217 10 H -0.013505 11 H -0.026988 12 C 0.053464 13 H -0.014952 14 H -0.014753 15 H 0.020647 16 O -0.311947 17 O 0.375521 18 H -0.791608 19 O -0.325549 20 O 0.412989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057082 5 C 0.270541 7 C 0.191842 9 C 0.076723 12 C 0.044406 16 O -0.311947 17 O -0.416087 19 O -0.325549 20 O 0.412989 Electronic spatial extent (au): = 1295.6497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5472 Y= 2.9802 Z= 0.5133 Tot= 3.9539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3948 YY= -55.1265 ZZ= -54.9578 XY= 0.3312 XZ= -2.1274 YZ= -0.6665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5684 YY= 0.6999 ZZ= 0.8686 XY= 0.3312 XZ= -2.1274 YZ= -0.6665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5620 YYY= -0.9261 ZZZ= 0.5556 XYY= 7.3008 XXY= -0.9579 XXZ= -4.2571 XZZ= 2.5096 YZZ= -1.6549 YYZ= 2.0898 XYZ= 0.6345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.9515 YYYY= -468.2816 ZZZZ= -172.3580 XXXY= -4.6666 XXXZ= 2.2126 YYYX= -4.1406 YYYZ= 5.0094 ZZZX= 0.6559 ZZZY= 5.6993 XXYY= -234.8576 XXZZ= -200.6455 YYZZ= -104.5939 XXYZ= 0.6967 YYXZ= 2.1807 ZZXY= -1.9332 N-N= 5.198390803580D+02 E-N=-2.206190237253D+03 KE= 4.949865546142D+02 Exact polarizability: 120.183 15.835 96.501 5.453 4.875 71.757 Approx polarizability: 108.357 6.693 100.400 6.071 7.688 85.977 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00256 2.88159 1.02822 0.96120 2 H(1) -0.00003 -0.14143 -0.05047 -0.04718 3 H(1) -0.00013 -0.56354 -0.20108 -0.18798 4 H(1) -0.00010 -0.45733 -0.16319 -0.15255 5 C(13) 0.00412 4.63623 1.65432 1.54648 6 H(1) -0.00037 -1.65907 -0.59200 -0.55341 7 C(13) 0.00364 4.09116 1.45983 1.36466 8 H(1) 0.00169 7.54263 2.69140 2.51595 9 C(13) -0.00158 -1.77766 -0.63431 -0.59296 10 H(1) -0.00005 -0.21057 -0.07514 -0.07024 11 H(1) -0.00009 -0.40505 -0.14453 -0.13511 12 C(13) 0.00077 0.86809 0.30976 0.28957 13 H(1) 0.00001 0.05294 0.01889 0.01766 14 H(1) 0.00010 0.46198 0.16485 0.15410 15 H(1) 0.00012 0.53436 0.19067 0.17824 16 O(17) 0.02099 -12.72128 -4.53927 -4.24336 17 O(17) -0.01799 10.90498 3.89117 3.63751 18 H(1) -0.02942 -131.49686 -46.92135 -43.86263 19 O(17) 0.02173 -13.17426 -4.70090 -4.39446 20 O(17) -0.01383 8.38653 2.99252 2.79744 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004733 0.005675 -0.000942 2 Atom -0.002577 0.001952 0.000625 3 Atom -0.001059 0.002979 -0.001919 4 Atom -0.003420 0.005936 -0.002515 5 Atom -0.001250 0.007211 -0.005961 6 Atom 0.000777 0.003399 -0.004176 7 Atom 0.006281 -0.001681 -0.004600 8 Atom 0.000658 -0.003292 0.002634 9 Atom 0.001622 0.001448 -0.003070 10 Atom 0.001250 0.001534 -0.002784 11 Atom 0.000890 0.000701 -0.001591 12 Atom 0.003887 -0.002088 -0.001800 13 Atom 0.002280 -0.001449 -0.000831 14 Atom 0.001728 -0.000694 -0.001034 15 Atom 0.005436 -0.002443 -0.002993 16 Atom 0.035027 0.307360 -0.342386 17 Atom 0.351366 0.384105 -0.735471 18 Atom 0.095791 0.007420 -0.103212 19 Atom 0.375043 -0.111562 -0.263481 20 Atom 0.740636 0.011569 -0.752205 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002138 0.001605 -0.008361 2 Atom -0.000648 0.002243 -0.006077 3 Atom -0.001931 0.000884 -0.001686 4 Atom 0.000042 0.000244 -0.003346 5 Atom -0.003573 0.004776 0.003032 6 Atom -0.005506 -0.002543 0.003818 7 Atom -0.003965 -0.001768 0.006500 8 Atom -0.001866 -0.006226 0.005387 9 Atom -0.002919 -0.001123 0.001271 10 Atom -0.003572 0.001235 -0.001113 11 Atom -0.002302 -0.000700 0.000813 12 Atom -0.002244 -0.001960 0.000624 13 Atom -0.000927 -0.001619 0.000392 14 Atom -0.001078 -0.000065 0.000007 15 Atom -0.000624 0.000131 0.000121 16 Atom 0.524404 -0.154419 -0.242082 17 Atom 1.253264 -0.416445 -0.423765 18 Atom 0.143954 0.035998 0.029711 19 Atom 0.465139 -0.308953 -0.148324 20 Atom 1.230434 -0.488915 -0.368670 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -0.891 -0.318 -0.297 -0.0832 0.5500 0.8310 1 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 0.9837 0.1788 -0.0199 Bcc 0.0118 1.582 0.565 0.528 -0.1595 0.8158 -0.5559 Baa -0.0054 -2.895 -1.033 -0.966 -0.4364 0.5489 0.7129 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.8795 0.4273 0.2093 Bcc 0.0078 4.154 1.482 1.386 -0.1898 0.7184 -0.6693 Baa -0.0025 -1.356 -0.484 -0.452 -0.3380 0.1648 0.9266 3 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.8676 0.4361 0.2389 Bcc 0.0043 2.309 0.824 0.770 -0.3647 0.8847 -0.2904 Baa -0.0038 -2.042 -0.729 -0.681 -0.5155 0.2798 0.8099 4 H(1) Bbb -0.0033 -1.747 -0.623 -0.583 0.8569 0.1726 0.4858 Bcc 0.0071 3.788 1.352 1.264 -0.0039 0.9444 -0.3287 Baa -0.0101 -1.354 -0.483 -0.452 -0.5367 -0.2519 0.8053 5 C(13) Bbb 0.0015 0.195 0.070 0.065 0.7907 0.1829 0.5842 Bcc 0.0086 1.160 0.414 0.387 -0.2945 0.9503 0.1010 Baa -0.0058 -3.086 -1.101 -1.029 0.0727 -0.3454 0.9356 6 H(1) Bbb -0.0035 -1.877 -0.670 -0.626 0.8116 0.5657 0.1457 Bcc 0.0093 4.962 1.771 1.655 -0.5796 0.7488 0.3215 Baa -0.0099 -1.326 -0.473 -0.442 -0.0736 -0.6410 0.7640 7 C(13) Bbb 0.0005 0.070 0.025 0.023 0.5802 0.5955 0.5556 Bcc 0.0094 1.256 0.448 0.419 0.8111 -0.4842 -0.3281 Baa -0.0070 -3.741 -1.335 -1.248 -0.3197 0.7243 -0.6109 8 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 0.7637 0.5786 0.2863 Bcc 0.0101 5.389 1.923 1.798 -0.5608 0.3750 0.7381 Baa -0.0034 -0.462 -0.165 -0.154 0.1071 -0.1899 0.9760 9 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.7075 0.7042 0.0594 Bcc 0.0048 0.647 0.231 0.216 0.6985 -0.6842 -0.2097 Baa -0.0031 -1.674 -0.597 -0.558 -0.2254 0.0594 0.9724 10 H(1) Bbb -0.0022 -1.157 -0.413 -0.386 0.6966 0.7076 0.1183 Bcc 0.0053 2.831 1.010 0.944 -0.6811 0.7041 -0.2009 Baa -0.0019 -0.988 -0.353 -0.330 -0.0468 -0.3414 0.9388 11 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.7107 0.6490 0.2715 Bcc 0.0033 1.777 0.634 0.593 0.7019 -0.6799 -0.2122 Baa -0.0028 -0.381 -0.136 -0.127 0.3320 0.9413 0.0616 12 C(13) Bbb -0.0024 -0.322 -0.115 -0.107 0.2454 -0.1493 0.9579 Bcc 0.0052 0.703 0.251 0.234 0.9108 -0.3029 -0.2806 Baa -0.0017 -0.890 -0.318 -0.297 0.2015 0.9771 -0.0680 13 H(1) Bbb -0.0015 -0.811 -0.290 -0.271 0.3886 -0.0160 0.9213 Bcc 0.0032 1.701 0.607 0.568 0.8991 -0.2121 -0.3829 Baa -0.0011 -0.591 -0.211 -0.197 0.3506 0.9082 0.2283 14 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 -0.0631 -0.2203 0.9734 Bcc 0.0021 1.142 0.407 0.381 0.9344 -0.3557 -0.0199 Baa -0.0030 -1.615 -0.576 -0.539 -0.0324 -0.2357 0.9713 15 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.0727 0.9687 0.2375 Bcc 0.0055 2.928 1.045 0.977 0.9968 -0.0783 0.0142 Baa -0.4263 30.845 11.006 10.289 -0.1903 0.4276 0.8837 16 O(17) Bbb -0.3592 25.995 9.276 8.671 0.7856 -0.4734 0.3983 Bcc 0.7855 -56.840 -20.282 -18.960 0.5887 0.7701 -0.2459 Baa -0.8858 64.097 22.871 21.380 -0.6824 0.7184 0.1347 17 O(17) Bbb -0.8766 63.431 22.634 21.158 0.2595 0.0659 0.9635 Bcc 1.7624 -127.528 -45.505 -42.539 0.6833 0.6925 -0.2314 Baa -0.1107 -59.057 -21.073 -19.699 0.0067 -0.2516 0.9678 18 H(1) Bbb -0.0985 -52.532 -18.745 -17.523 -0.6070 0.7681 0.2039 Bcc 0.2091 111.589 39.818 37.222 0.7947 0.5888 0.1476 Baa -0.4173 30.197 10.775 10.073 -0.5688 0.5845 -0.5787 19 O(17) Bbb -0.3521 25.478 9.091 8.498 -0.0967 0.6511 0.7528 Bcc 0.7694 -55.675 -19.866 -18.571 0.8168 0.4841 -0.3138 Baa -0.9080 65.705 23.445 21.917 -0.5189 0.8071 0.2816 20 O(17) Bbb -0.8979 64.973 23.184 21.673 0.3518 -0.0986 0.9309 Bcc 1.8060 -130.679 -46.629 -43.590 0.7791 0.5821 -0.2328 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2760.7529 -9.8074 -7.6093 -0.0010 -0.0005 -0.0004 Low frequencies --- 6.0026 90.8819 104.5371 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.9824391 14.8197847 4.9006281 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 -- -2760.7528 90.8727 104.5358 Red. masses -- 1.1280 2.6254 2.7921 Frc consts -- 5.0655 0.0128 0.0180 IR Inten -- 9564.2726 0.1986 0.1137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.08 0.12 0.14 2 1 0.01 0.01 0.00 0.19 -0.05 0.02 -0.10 0.23 0.06 3 1 0.00 0.01 -0.01 -0.01 -0.12 -0.13 -0.10 0.13 0.26 4 1 0.00 -0.01 0.00 -0.03 0.06 0.06 -0.09 0.12 0.18 5 6 0.01 -0.01 0.00 -0.03 -0.01 -0.02 -0.01 -0.04 0.06 6 1 -0.02 0.00 -0.01 -0.09 0.00 -0.04 -0.01 -0.13 0.13 7 6 0.00 0.02 0.01 -0.01 -0.02 -0.08 -0.01 -0.05 0.00 8 1 0.01 -0.01 -0.01 -0.02 -0.05 -0.10 -0.09 0.00 0.02 9 6 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.04 -0.02 -0.15 10 1 0.00 0.01 0.00 -0.09 -0.26 -0.18 0.11 -0.24 -0.22 11 1 0.01 -0.01 0.00 0.08 0.11 -0.29 0.10 0.12 -0.34 12 6 0.00 0.00 0.00 -0.03 0.06 0.23 -0.04 0.12 -0.01 13 1 0.00 0.00 0.00 0.02 0.38 0.33 -0.15 0.43 0.07 14 1 0.00 0.00 0.00 -0.03 -0.01 0.11 0.03 0.11 -0.23 15 1 -0.01 0.00 0.00 -0.08 -0.13 0.51 -0.05 -0.05 0.25 16 8 -0.02 0.02 0.02 -0.06 0.00 0.07 0.03 -0.03 -0.06 17 8 -0.01 -0.04 -0.03 0.03 0.01 0.11 -0.01 0.03 -0.14 18 1 0.79 0.58 0.17 0.02 0.02 0.01 0.04 -0.03 -0.03 19 8 0.02 -0.03 0.01 0.04 0.01 -0.11 0.02 -0.10 0.06 20 8 -0.05 0.01 -0.02 0.03 0.01 -0.11 0.05 -0.05 0.10 4 5 6 A A A Frequencies -- 153.6604 195.6961 226.8487 Red. masses -- 3.1891 1.2884 1.2771 Frc consts -- 0.0444 0.0291 0.0387 IR Inten -- 0.4249 0.3720 0.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.06 0.00 0.05 0.02 0.05 -0.04 0.00 2 1 0.40 0.23 0.07 0.30 0.07 0.04 0.54 -0.11 0.12 3 1 -0.04 0.00 -0.07 -0.13 -0.14 -0.13 -0.16 -0.37 -0.33 4 1 -0.07 0.38 0.26 -0.15 0.27 0.17 -0.20 0.32 0.19 5 6 0.03 0.06 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 0.00 6 1 0.04 0.00 0.03 -0.06 -0.04 -0.01 0.01 0.01 -0.01 7 6 0.03 0.08 -0.06 0.01 -0.04 -0.05 -0.01 0.00 0.04 8 1 0.04 0.08 -0.06 0.02 -0.03 -0.04 0.00 0.01 0.05 9 6 -0.02 -0.02 -0.05 0.01 -0.01 0.01 -0.01 0.01 0.04 10 1 -0.09 -0.07 -0.07 -0.03 0.04 0.02 0.01 0.03 0.05 11 1 -0.09 0.00 -0.09 0.07 -0.04 0.06 -0.03 -0.01 0.06 12 6 0.10 -0.17 0.04 -0.04 0.06 0.02 -0.03 0.01 -0.04 13 1 0.15 -0.07 0.08 0.19 -0.30 -0.07 -0.22 0.16 -0.01 14 1 0.02 -0.35 -0.02 -0.05 0.28 0.45 0.01 -0.05 -0.29 15 1 0.25 -0.23 0.15 -0.32 0.27 -0.32 0.10 -0.08 0.11 16 8 0.02 0.01 -0.05 0.01 0.04 -0.01 0.01 -0.01 -0.01 17 8 -0.10 -0.12 -0.01 0.00 -0.01 0.02 0.02 0.03 -0.04 18 1 -0.11 -0.12 0.12 0.01 -0.01 0.04 0.01 0.04 -0.07 19 8 0.03 0.06 -0.04 0.02 -0.06 -0.02 -0.06 -0.01 0.04 20 8 -0.16 -0.04 0.09 0.02 -0.04 0.03 0.02 0.02 -0.03 7 8 9 A A A Frequencies -- 240.5339 296.2194 310.7223 Red. masses -- 3.1124 2.7379 4.0322 Frc consts -- 0.1061 0.1415 0.2294 IR Inten -- 1.2026 1.5557 0.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.03 0.15 0.13 0.00 -0.08 0.00 0.00 2 1 0.16 -0.02 0.02 0.01 0.26 -0.12 -0.03 -0.02 0.02 3 1 0.36 0.13 0.00 0.33 0.38 0.12 -0.16 -0.10 0.00 4 1 0.31 -0.20 0.12 0.30 -0.13 0.12 -0.14 0.11 -0.05 5 6 0.00 0.01 -0.01 -0.01 0.02 -0.10 0.02 0.01 0.04 6 1 0.01 0.02 -0.02 -0.13 0.00 -0.11 -0.04 0.03 0.01 7 6 -0.05 0.07 -0.02 0.03 -0.06 -0.05 0.04 0.00 0.08 8 1 -0.08 0.15 0.02 0.13 -0.01 -0.01 -0.04 0.10 0.13 9 6 -0.07 0.00 -0.10 0.01 -0.02 0.11 0.14 0.03 -0.13 10 1 -0.10 -0.09 -0.13 -0.01 0.17 0.17 0.22 -0.22 -0.21 11 1 -0.10 0.05 -0.17 0.07 -0.13 0.27 0.09 0.17 -0.33 12 6 0.00 -0.08 0.05 -0.03 0.02 0.00 0.22 -0.02 -0.01 13 1 0.30 -0.27 0.02 -0.25 0.18 0.03 0.46 -0.15 -0.03 14 1 -0.10 -0.06 0.40 0.04 -0.01 -0.27 0.13 -0.06 0.24 15 1 -0.13 0.03 -0.13 0.08 -0.08 0.15 0.17 0.05 -0.12 16 8 -0.10 -0.13 0.03 -0.02 0.10 0.00 0.03 0.08 0.06 17 8 0.01 0.12 -0.12 -0.03 0.04 0.05 -0.05 0.03 0.06 18 1 0.04 0.08 -0.16 -0.04 0.04 0.04 -0.12 0.07 -0.01 19 8 -0.09 -0.04 0.08 -0.11 -0.16 0.01 -0.22 -0.08 0.11 20 8 0.06 0.08 0.05 0.01 -0.08 -0.05 -0.05 -0.05 -0.19 10 11 12 A A A Frequencies -- 341.8081 365.6768 400.3376 Red. masses -- 6.4909 3.4458 5.5812 Frc consts -- 0.4468 0.2715 0.5270 IR Inten -- 5.9461 2.3256 2.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.00 -0.12 0.04 -0.03 0.03 -0.18 0.13 2 1 -0.17 0.35 -0.16 -0.04 0.12 -0.08 0.00 -0.21 0.15 3 1 -0.15 0.16 0.26 -0.23 -0.07 0.03 0.11 -0.10 0.07 4 1 -0.10 0.19 -0.01 -0.21 0.18 -0.01 0.09 -0.29 0.15 5 6 0.07 -0.05 -0.10 -0.05 -0.06 -0.07 -0.02 -0.16 0.09 6 1 0.17 -0.12 -0.03 -0.09 -0.08 -0.06 -0.17 -0.23 0.10 7 6 -0.08 0.06 -0.02 -0.01 0.00 -0.12 -0.08 -0.11 -0.15 8 1 -0.08 0.16 0.04 -0.04 0.02 -0.11 -0.23 -0.24 -0.24 9 6 -0.14 0.01 -0.06 0.07 0.16 0.06 -0.02 0.08 -0.03 10 1 -0.17 -0.06 -0.08 -0.04 0.42 0.14 -0.10 0.20 0.01 11 1 -0.20 0.04 -0.11 0.15 0.00 0.31 0.04 -0.01 0.10 12 6 -0.12 -0.06 -0.01 0.20 0.03 0.02 0.06 -0.02 0.02 13 1 -0.07 -0.06 0.00 0.21 0.08 0.04 0.15 0.01 0.04 14 1 -0.14 -0.09 0.03 0.10 -0.18 -0.07 -0.02 -0.17 0.03 15 1 -0.11 -0.06 -0.01 0.42 0.00 0.10 0.17 -0.05 0.07 16 8 0.11 -0.07 -0.06 -0.17 -0.15 0.03 0.23 0.18 -0.01 17 8 0.36 -0.20 0.17 0.04 0.02 0.01 0.05 0.09 -0.03 18 1 0.07 0.09 -0.17 0.08 0.01 -0.08 -0.09 0.20 0.03 19 8 -0.20 -0.02 0.07 -0.01 -0.08 -0.05 -0.13 -0.04 -0.19 20 8 0.04 0.15 -0.02 0.06 0.04 0.10 -0.12 0.13 0.15 13 14 15 A A A Frequencies -- 534.5413 552.9187 686.4338 Red. masses -- 3.8587 3.6962 13.2231 Frc consts -- 0.6496 0.6658 3.6710 IR Inten -- 6.8166 1.9575 2.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 -0.03 0.01 -0.02 0.00 0.02 -0.03 2 1 0.09 -0.14 0.16 -0.20 -0.08 0.02 0.06 0.04 -0.03 3 1 0.18 0.07 -0.12 -0.25 -0.20 0.13 0.06 0.08 -0.08 4 1 0.10 -0.23 0.23 -0.11 0.23 -0.40 0.01 -0.03 0.09 5 6 -0.14 0.00 0.04 0.19 0.08 0.08 -0.09 0.02 -0.02 6 1 -0.03 -0.02 0.08 0.15 0.08 0.07 0.01 0.07 -0.04 7 6 -0.14 0.06 0.04 0.04 0.13 -0.13 -0.02 0.03 0.09 8 1 -0.32 0.13 0.06 -0.06 0.19 -0.11 0.03 -0.03 0.05 9 6 -0.13 0.21 -0.04 -0.13 0.10 -0.04 -0.02 0.03 0.03 10 1 -0.16 0.32 0.00 -0.33 0.31 0.02 0.07 -0.17 -0.03 11 1 -0.11 0.12 0.09 -0.14 -0.03 0.15 -0.04 0.15 -0.15 12 6 0.03 0.01 0.02 -0.10 -0.03 0.01 0.01 0.01 0.00 13 1 0.23 -0.01 0.03 -0.05 0.01 0.02 -0.01 -0.07 -0.03 14 1 -0.16 -0.28 0.09 -0.15 -0.12 0.00 -0.02 -0.04 -0.01 15 1 0.26 0.01 0.04 -0.03 -0.05 0.05 0.11 0.06 -0.06 16 8 0.01 0.10 -0.14 0.13 -0.05 0.16 -0.07 -0.06 0.02 17 8 0.03 -0.09 0.02 -0.06 0.07 -0.03 0.51 0.35 -0.04 18 1 0.09 -0.10 0.06 -0.03 -0.03 0.10 0.07 -0.06 -0.14 19 8 0.11 -0.03 0.08 0.00 -0.11 -0.02 0.08 0.06 -0.03 20 8 0.12 -0.14 -0.10 0.03 -0.13 -0.03 -0.45 -0.44 0.02 16 17 18 A A A Frequencies -- 719.9476 771.7322 820.8838 Red. masses -- 2.6001 1.4703 3.1729 Frc consts -- 0.7941 0.5159 1.2597 IR Inten -- 3.1153 1.5315 3.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 0.01 0.02 -0.01 -0.01 -0.17 0.18 2 1 -0.11 -0.48 0.43 -0.02 -0.07 0.06 -0.09 0.05 0.01 3 1 0.06 -0.03 -0.30 0.02 0.02 -0.08 -0.17 -0.26 0.52 4 1 0.09 -0.12 -0.22 0.04 0.00 -0.08 -0.10 -0.02 0.19 5 6 -0.05 0.22 0.12 0.00 0.05 0.03 0.11 -0.10 -0.10 6 1 0.00 0.02 0.29 0.04 0.02 0.06 0.04 -0.08 -0.13 7 6 0.07 0.07 -0.09 -0.01 0.01 0.04 0.14 0.15 -0.10 8 1 0.13 0.07 -0.09 0.12 -0.12 -0.03 0.24 0.27 -0.02 9 6 0.06 -0.09 -0.01 -0.03 0.06 0.10 0.01 0.01 0.03 10 1 -0.01 0.11 0.05 0.00 -0.49 -0.09 -0.19 -0.16 -0.04 11 1 0.04 -0.19 0.14 0.04 0.41 -0.39 0.00 0.12 -0.13 12 6 0.02 -0.01 0.00 -0.01 0.02 0.02 -0.03 -0.03 0.02 13 1 -0.04 0.09 0.02 -0.19 -0.29 -0.09 -0.27 -0.15 -0.04 14 1 0.12 0.16 -0.01 -0.04 -0.12 -0.13 0.08 0.09 -0.12 15 1 -0.17 -0.05 0.05 0.32 0.19 -0.20 -0.01 0.07 -0.11 16 8 -0.06 -0.01 -0.09 -0.01 -0.01 -0.01 -0.12 0.08 -0.11 17 8 0.08 -0.06 0.01 -0.01 -0.02 0.00 -0.01 0.04 0.04 18 1 0.02 0.02 -0.09 0.01 0.02 -0.02 0.00 -0.03 0.05 19 8 -0.07 -0.06 -0.03 -0.01 -0.07 -0.09 0.00 0.01 0.04 20 8 0.00 0.01 0.01 0.03 0.00 0.02 0.00 -0.02 -0.01 19 20 21 A A A Frequencies -- 903.1542 951.8167 970.8013 Red. masses -- 2.6252 1.9953 1.8356 Frc consts -- 1.2617 1.0650 1.0193 IR Inten -- 10.2214 34.9203 3.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.04 -0.06 0.00 -0.08 -0.05 0.03 2 1 -0.05 0.06 -0.06 0.10 0.18 -0.14 0.11 0.04 -0.01 3 1 -0.10 -0.14 0.21 0.04 0.08 0.12 0.09 0.12 -0.03 4 1 -0.02 0.17 -0.17 -0.06 -0.09 0.34 -0.04 -0.19 0.38 5 6 0.16 -0.01 0.06 -0.06 0.03 -0.03 -0.06 0.05 -0.06 6 1 0.39 0.11 0.02 0.06 0.25 -0.17 -0.12 0.13 -0.14 7 6 -0.06 0.00 0.19 -0.08 0.15 0.06 0.14 0.03 0.04 8 1 -0.05 -0.21 0.06 -0.09 0.11 0.03 0.45 -0.03 0.03 9 6 0.00 0.02 -0.02 -0.03 -0.06 0.04 0.03 0.08 0.00 10 1 0.33 0.14 0.04 -0.08 -0.09 0.03 0.33 0.08 0.01 11 1 -0.24 -0.06 0.07 -0.35 -0.05 -0.01 -0.11 0.09 -0.04 12 6 -0.02 -0.01 -0.05 0.13 0.00 0.00 -0.11 -0.03 -0.05 13 1 0.32 0.24 0.06 -0.11 0.14 0.02 0.25 0.11 0.03 14 1 -0.13 -0.06 0.20 0.40 0.43 -0.05 -0.31 -0.25 0.18 15 1 -0.19 -0.18 0.18 -0.24 -0.01 -0.02 -0.08 -0.15 0.15 16 8 -0.12 0.04 -0.10 0.06 -0.01 0.05 0.03 -0.02 0.05 17 8 0.00 0.03 0.05 0.00 -0.02 -0.02 0.00 -0.02 -0.02 18 1 -0.01 0.02 -0.04 -0.03 -0.02 0.08 -0.03 0.00 -0.01 19 8 -0.01 -0.07 -0.13 -0.01 -0.05 -0.09 -0.01 -0.03 -0.04 20 8 0.01 0.00 0.03 0.03 -0.02 0.01 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 1034.9926 1046.4759 1051.3533 Red. masses -- 1.7313 1.4426 1.2753 Frc consts -- 1.0927 0.9308 0.8306 IR Inten -- 13.4326 10.9756 48.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.05 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 2 1 -0.12 0.12 -0.11 0.10 0.14 -0.13 0.09 0.09 -0.09 3 1 -0.15 -0.20 0.44 0.04 0.07 0.09 0.06 0.09 -0.05 4 1 -0.09 0.18 -0.02 -0.05 -0.04 0.23 -0.02 -0.06 0.15 5 6 -0.03 0.14 -0.03 0.02 0.05 0.04 0.01 -0.01 0.04 6 1 0.02 0.38 -0.21 0.21 0.26 -0.08 0.11 0.05 0.01 7 6 -0.06 -0.07 -0.02 -0.05 0.02 0.00 0.01 0.03 0.00 8 1 0.09 -0.04 0.01 -0.34 0.04 -0.01 -0.19 0.04 -0.01 9 6 -0.05 -0.08 0.00 0.12 -0.01 -0.04 0.07 0.04 -0.03 10 1 -0.03 -0.03 0.02 0.04 0.11 0.00 -0.03 0.08 -0.02 11 1 0.17 -0.10 0.06 0.45 -0.06 0.08 0.12 0.01 0.02 12 6 0.02 0.09 -0.01 -0.07 -0.03 0.05 -0.04 -0.05 0.03 13 1 0.19 -0.02 -0.03 -0.18 -0.22 -0.02 -0.20 -0.10 0.00 14 1 -0.13 -0.18 0.00 -0.09 -0.13 -0.08 0.04 0.04 -0.05 15 1 0.29 0.10 0.00 0.10 0.05 -0.06 -0.08 -0.01 -0.04 16 8 0.01 0.01 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 -0.04 -0.02 0.03 0.00 -0.02 -0.04 0.00 0.04 18 1 0.00 0.11 -0.40 -0.04 -0.16 0.48 0.02 0.28 -0.84 19 8 0.01 0.01 0.02 -0.01 -0.03 -0.02 0.01 0.00 -0.01 20 8 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.00 -0.04 0.02 25 26 27 A A A Frequencies -- 1095.1785 1118.3621 1131.6018 Red. masses -- 2.6208 3.3324 5.2246 Frc consts -- 1.8521 2.4557 3.9418 IR Inten -- 15.9058 17.3296 36.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.01 -0.07 0.00 -0.08 0.02 0.04 0.05 2 1 -0.20 -0.02 -0.01 0.23 0.13 -0.13 -0.11 -0.17 0.19 3 1 -0.16 -0.22 0.19 0.15 0.22 -0.14 -0.06 -0.09 -0.08 4 1 0.00 0.26 -0.38 0.00 -0.18 0.29 0.06 0.02 -0.22 5 6 -0.07 -0.03 0.01 0.12 -0.04 0.14 -0.02 -0.05 -0.08 6 1 -0.47 -0.03 -0.08 -0.02 0.13 -0.01 -0.19 -0.14 -0.05 7 6 -0.04 0.02 0.01 0.15 -0.06 0.02 -0.07 0.11 0.08 8 1 -0.11 0.08 0.03 0.04 -0.24 -0.08 0.03 0.31 0.21 9 6 0.11 0.10 0.02 -0.12 -0.02 -0.06 0.03 -0.02 -0.01 10 1 0.24 0.00 0.00 -0.44 0.09 -0.04 0.08 0.07 0.02 11 1 0.00 0.14 -0.06 -0.22 -0.08 0.03 0.08 -0.05 0.06 12 6 -0.04 -0.11 0.01 0.05 0.06 0.02 -0.02 0.01 0.02 13 1 -0.17 0.01 0.03 -0.01 -0.03 -0.02 -0.04 -0.08 -0.01 14 1 0.08 0.12 0.03 0.04 0.00 -0.07 -0.03 -0.05 -0.03 15 1 -0.30 -0.14 0.03 0.15 0.13 -0.07 0.07 0.04 -0.02 16 8 -0.06 0.11 0.12 -0.14 0.13 0.09 0.03 0.00 0.03 17 8 0.07 -0.11 -0.13 0.08 -0.10 -0.12 0.00 0.01 0.01 18 1 -0.09 -0.12 -0.10 -0.23 -0.19 -0.20 -0.41 -0.10 -0.37 19 8 -0.01 0.03 -0.02 0.02 -0.04 0.03 0.25 -0.29 0.04 20 8 0.04 -0.03 0.01 -0.03 0.05 -0.01 -0.20 0.23 -0.10 28 29 30 A A A Frequencies -- 1148.3428 1179.6337 1203.8177 Red. masses -- 2.4977 2.4697 2.1751 Frc consts -- 1.9406 2.0248 1.8571 IR Inten -- 2.9967 1.6384 9.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.04 0.05 -0.05 -0.13 0.07 -0.01 -0.04 2 1 -0.04 0.21 -0.25 0.06 0.34 -0.41 -0.09 0.10 -0.14 3 1 -0.06 -0.08 0.30 0.02 0.02 0.17 -0.06 -0.09 0.12 4 1 -0.09 0.18 0.02 -0.10 0.15 0.06 -0.03 0.17 -0.13 5 6 -0.08 0.10 0.08 -0.08 -0.05 0.19 -0.12 -0.04 0.04 6 1 -0.04 0.19 0.02 -0.14 -0.22 0.32 -0.32 -0.21 0.14 7 6 0.08 -0.15 -0.02 0.01 0.14 -0.12 0.10 0.06 0.15 8 1 0.06 -0.33 -0.12 -0.01 0.08 -0.15 0.24 0.15 0.21 9 6 -0.02 0.16 -0.03 0.02 -0.08 0.11 0.00 -0.04 -0.14 10 1 -0.17 0.07 -0.07 0.21 -0.22 0.07 -0.17 0.30 -0.03 11 1 -0.26 0.18 -0.09 0.03 0.06 -0.09 -0.11 -0.25 0.16 12 6 0.03 -0.09 0.02 -0.03 0.04 -0.07 -0.01 0.05 0.09 13 1 -0.25 0.05 0.03 0.31 0.12 -0.01 -0.17 -0.26 -0.03 14 1 0.22 0.24 -0.02 -0.18 -0.12 0.13 -0.02 -0.10 -0.18 15 1 -0.33 -0.07 -0.05 0.08 -0.08 0.13 0.26 0.21 -0.13 16 8 0.02 -0.06 -0.08 0.00 0.01 -0.04 0.02 -0.02 -0.03 17 8 0.00 0.03 0.04 0.01 0.00 0.01 -0.01 0.01 0.02 18 1 0.03 0.00 0.17 -0.03 -0.01 0.00 0.04 0.04 0.10 19 8 0.04 -0.05 0.06 0.02 -0.03 0.04 -0.04 0.00 -0.08 20 8 -0.05 0.06 -0.03 -0.01 0.01 -0.02 0.02 -0.01 0.02 31 32 33 A A A Frequencies -- 1300.9686 1320.3095 1348.0804 Red. masses -- 1.3018 1.1567 1.4528 Frc consts -- 1.2981 1.1881 1.5555 IR Inten -- 0.9883 0.3636 2.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 0.06 0.03 2 1 0.05 0.05 -0.06 -0.01 0.04 -0.05 -0.10 -0.01 0.06 3 1 0.04 0.05 0.00 0.00 -0.01 0.02 -0.04 -0.08 -0.19 4 1 -0.04 0.02 0.02 -0.01 0.00 0.05 0.08 0.02 -0.21 5 6 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.08 -0.12 0.05 6 1 0.28 -0.15 0.19 0.14 -0.15 0.17 0.19 0.52 -0.42 7 6 -0.11 0.02 -0.04 0.00 -0.02 0.05 0.03 0.09 0.01 8 1 0.68 -0.21 -0.09 0.25 0.24 0.23 0.18 -0.40 -0.25 9 6 -0.04 0.02 -0.06 -0.04 0.02 0.01 0.00 -0.01 -0.01 10 1 0.43 0.14 0.01 -0.47 -0.04 -0.04 -0.20 0.03 -0.01 11 1 0.15 -0.04 0.05 0.63 0.10 0.00 0.25 0.01 0.00 12 6 0.02 -0.03 0.05 0.02 -0.04 -0.06 -0.01 -0.01 -0.02 13 1 -0.13 -0.06 0.02 0.08 0.19 0.01 0.06 0.05 0.00 14 1 0.13 0.08 -0.11 0.03 0.09 0.11 0.00 0.02 0.02 15 1 -0.01 0.08 -0.11 -0.14 -0.13 0.05 0.00 -0.03 0.01 16 8 -0.01 0.02 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 -0.03 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 19 8 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.01 0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1377.7288 1389.2603 1412.7635 Red. masses -- 1.3340 1.2458 1.5327 Frc consts -- 1.4919 1.4167 1.8024 IR Inten -- 2.2464 9.4742 1.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.03 -0.03 2 1 -0.14 -0.07 0.03 0.02 0.18 -0.10 -0.11 -0.15 0.09 3 1 -0.12 -0.14 0.07 0.10 0.05 -0.24 -0.12 -0.10 0.11 4 1 0.02 -0.01 0.11 -0.01 0.07 -0.24 0.02 -0.02 0.15 5 6 -0.10 0.00 -0.06 -0.04 -0.05 0.06 -0.06 -0.01 -0.02 6 1 0.74 -0.21 0.29 0.35 0.28 -0.12 0.23 -0.02 0.05 7 6 0.03 0.00 0.00 0.02 -0.08 -0.06 0.13 0.00 0.01 8 1 -0.08 -0.11 -0.09 0.11 0.61 0.34 -0.43 0.07 -0.02 9 6 0.08 0.00 0.01 -0.01 0.01 0.01 -0.15 -0.01 0.00 10 1 -0.24 -0.02 -0.02 0.18 -0.04 0.00 0.54 0.02 0.04 11 1 -0.32 -0.02 -0.02 -0.20 0.00 0.00 0.32 0.03 0.02 12 6 -0.01 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.05 0.02 13 1 0.00 -0.08 -0.03 -0.04 -0.04 -0.01 0.08 0.20 0.09 14 1 -0.09 -0.09 0.01 -0.01 -0.04 -0.02 0.16 0.22 -0.03 15 1 0.00 -0.02 0.06 -0.02 0.02 0.00 0.17 0.11 -0.18 16 8 -0.01 0.03 0.05 -0.01 0.01 0.00 0.00 0.01 0.01 17 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.03 0.02 0.00 0.03 0.00 0.03 -0.02 0.04 0.00 19 8 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1426.6778 1427.3232 1485.4207 Red. masses -- 1.3042 1.3407 1.0703 Frc consts -- 1.5641 1.6093 1.3914 IR Inten -- 22.6123 6.2449 2.2379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.10 0.00 0.04 -0.05 0.00 -0.01 -0.01 2 1 0.01 0.38 -0.25 0.03 -0.16 0.11 -0.05 -0.15 0.09 3 1 0.26 0.13 -0.36 -0.12 -0.05 0.17 0.12 0.15 0.07 4 1 -0.11 0.19 -0.36 0.06 -0.11 0.16 -0.12 0.18 0.05 5 6 0.00 0.04 -0.06 0.01 -0.01 0.04 0.00 -0.01 0.00 6 1 0.05 -0.18 0.13 -0.03 0.11 -0.07 0.03 0.03 -0.03 7 6 0.02 0.01 0.03 -0.05 -0.03 -0.02 0.00 -0.01 0.00 8 1 -0.17 -0.19 -0.11 0.22 0.14 0.11 0.00 0.04 0.03 9 6 0.01 -0.01 0.00 0.07 0.01 0.00 0.00 -0.07 0.02 10 1 -0.08 0.05 0.01 -0.18 -0.02 -0.03 -0.03 0.59 0.23 11 1 0.00 0.03 -0.04 -0.21 -0.01 0.00 0.01 0.34 -0.53 12 6 -0.06 -0.04 0.00 -0.11 -0.06 0.01 0.00 0.01 0.00 13 1 0.23 0.13 0.07 0.43 0.17 0.12 0.07 -0.15 -0.04 14 1 0.13 0.24 -0.04 0.21 0.39 -0.13 0.05 0.04 -0.08 15 1 0.28 0.06 -0.09 0.45 0.09 -0.13 -0.03 -0.07 0.11 16 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 0.03 -0.01 0.01 0.08 -0.10 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.7546 1498.8938 1506.1668 Red. masses -- 1.0417 1.0503 1.0438 Frc consts -- 1.3732 1.3902 1.3951 IR Inten -- 77.3053 13.8043 3.5815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 0.01 0.00 2 1 0.08 0.03 -0.01 0.22 -0.31 0.24 0.20 0.07 -0.02 3 1 -0.04 -0.03 0.02 0.32 0.46 0.34 -0.10 -0.08 0.07 4 1 0.05 -0.07 -0.05 -0.24 0.39 -0.17 0.12 -0.17 -0.13 5 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 0.01 0.00 6 1 -0.01 0.00 0.00 0.09 0.03 -0.04 0.01 -0.01 0.02 7 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 8 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.01 10 1 0.00 0.11 0.04 -0.04 -0.17 -0.07 0.01 0.18 0.06 11 1 -0.01 0.06 -0.10 -0.02 -0.10 0.15 -0.07 0.06 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 13 1 0.01 -0.03 -0.01 -0.09 0.08 0.01 -0.48 0.26 0.02 14 1 0.01 0.01 -0.02 -0.04 0.02 0.13 -0.12 0.09 0.59 15 1 -0.01 -0.01 0.02 0.08 0.01 -0.02 0.37 0.04 -0.06 16 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.59 0.74 0.23 -0.06 0.09 0.02 0.04 -0.05 -0.01 19 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1506.6390 1512.9838 3055.1788 Red. masses -- 1.0538 1.0534 1.0458 Frc consts -- 1.4093 1.4208 5.7511 IR Inten -- 10.1043 7.6386 15.9608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.62 0.09 0.03 -0.02 0.01 -0.01 0.00 -0.01 -0.01 3 1 -0.13 -0.02 0.33 -0.01 -0.02 -0.02 -0.02 0.01 0.00 4 1 0.21 -0.28 -0.43 0.01 -0.01 0.01 0.01 0.00 0.00 5 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.06 -0.03 0.04 0.00 0.00 0.00 -0.02 0.06 0.08 7 6 0.02 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 8 1 -0.06 -0.02 -0.02 0.00 -0.01 0.00 0.03 0.16 -0.28 9 6 -0.01 0.00 0.01 -0.03 0.02 -0.02 0.00 0.03 -0.01 10 1 0.01 0.04 0.02 0.09 -0.08 -0.05 -0.01 -0.08 0.26 11 1 0.05 0.04 -0.04 0.05 -0.06 0.10 0.03 -0.26 -0.19 12 6 -0.01 0.01 0.01 -0.02 0.03 -0.03 0.03 0.02 -0.02 13 1 0.18 -0.12 -0.01 -0.05 -0.50 -0.17 -0.04 -0.15 0.54 14 1 0.05 -0.02 -0.22 0.15 0.39 0.16 -0.38 0.24 -0.13 15 1 -0.14 -0.03 0.04 0.26 -0.34 0.54 0.03 -0.33 -0.23 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.7115 3060.9865 3073.5233 Red. masses -- 1.0594 1.0770 1.0388 Frc consts -- 5.8282 5.9453 5.7818 IR Inten -- 8.7297 22.3180 10.7527 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 -0.03 0.03 2 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.29 -0.37 3 1 -0.02 0.02 0.00 -0.02 0.02 -0.01 -0.47 0.40 -0.11 4 1 0.01 0.01 0.00 0.01 0.01 0.00 0.49 0.29 0.08 5 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 6 1 -0.02 0.08 0.10 0.02 -0.07 -0.09 0.04 -0.14 -0.17 7 6 0.00 -0.02 0.03 0.01 0.03 -0.06 0.00 0.00 0.00 8 1 0.04 0.22 -0.39 -0.07 -0.38 0.68 0.00 0.01 -0.02 9 6 0.00 0.04 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 10 1 -0.03 -0.14 0.46 -0.01 -0.08 0.26 0.00 -0.01 0.04 11 1 0.04 -0.38 -0.28 0.04 -0.44 -0.31 -0.01 0.07 0.05 12 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.11 -0.38 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.21 -0.12 0.07 -0.05 0.03 -0.02 0.00 0.00 0.00 15 1 -0.02 0.24 0.17 0.00 0.02 0.02 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3082.5371 3099.5728 3128.9979 Red. masses -- 1.0830 1.1006 1.1018 Frc consts -- 6.0633 6.2300 6.3557 IR Inten -- 10.9823 11.3670 29.6104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.13 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 3 1 -0.08 0.08 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 4 1 0.11 0.07 0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 5 6 0.01 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.58 0.71 -0.03 0.10 0.13 0.00 0.01 0.01 7 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.02 -0.08 0.14 -0.01 -0.09 0.15 0.00 -0.02 0.04 9 6 0.00 0.00 0.02 0.01 -0.02 -0.08 0.00 0.00 -0.03 10 1 0.01 0.06 -0.17 -0.03 -0.23 0.67 -0.02 -0.08 0.24 11 1 0.00 -0.04 -0.02 -0.05 0.46 0.31 -0.01 0.11 0.08 12 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.04 0.03 -0.07 13 1 0.00 -0.01 0.02 0.02 0.06 -0.20 -0.07 -0.18 0.63 14 1 0.02 -0.01 0.01 -0.11 0.07 -0.03 0.54 -0.32 0.16 15 1 0.00 0.02 0.01 0.02 -0.19 -0.13 -0.02 0.18 0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3140.6941 3148.7449 3166.4050 Red. masses -- 1.1027 1.1021 1.1029 Frc consts -- 6.4084 6.4377 6.5148 IR Inten -- 18.5579 9.4218 6.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.02 -0.01 -0.01 -0.07 -0.06 2 1 0.00 0.00 0.00 0.00 -0.08 -0.11 -0.09 0.51 0.67 3 1 -0.01 0.01 0.00 0.53 -0.47 0.13 -0.19 0.15 -0.05 4 1 -0.01 -0.01 0.00 0.56 0.36 0.09 0.38 0.22 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.05 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.03 0.08 0.00 -0.02 0.05 0.00 0.00 -0.01 11 1 -0.01 0.13 0.09 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.07 0.18 0.00 -0.01 0.02 0.00 0.00 0.00 14 1 -0.43 0.25 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.66 0.46 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 729.871751470.297411885.99243 X 0.99981 0.01062 -0.01648 Y -0.01125 0.99918 -0.03899 Z 0.01605 0.03916 0.99910 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11867 0.05891 0.04592 Rotational constants (GHZ): 2.47268 1.22747 0.95692 1 imaginary frequencies ignored. Zero-point vibrational energy 422701.8 (Joules/Mol) 101.02815 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.75 150.40 221.08 281.56 326.38 (Kelvin) 346.07 426.19 447.06 491.79 526.13 576.00 769.08 795.53 987.62 1035.84 1110.35 1181.07 1299.44 1369.45 1396.76 1489.12 1505.64 1512.66 1575.72 1609.07 1628.12 1652.21 1697.23 1732.02 1871.80 1899.63 1939.58 1982.24 1998.83 2032.65 2052.67 2053.60 2137.19 2152.05 2156.57 2167.04 2167.71 2176.84 4395.72 4396.48 4404.07 4422.11 4435.08 4459.59 4501.92 4518.75 4530.34 4555.74 Zero-point correction= 0.160999 (Hartree/Particle) Thermal correction to Energy= 0.170614 Thermal correction to Enthalpy= 0.171558 Thermal correction to Gibbs Free Energy= 0.125975 Sum of electronic and zero-point Energies= -497.670127 Sum of electronic and thermal Energies= -497.660511 Sum of electronic and thermal Enthalpies= -497.659567 Sum of electronic and thermal Free Energies= -497.705150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.062 35.571 95.938 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.094 Vibrational 105.284 29.609 24.852 Vibration 1 0.602 1.956 3.641 Vibration 2 0.605 1.946 3.368 Vibration 3 0.619 1.899 2.626 Vibration 4 0.636 1.846 2.173 Vibration 5 0.651 1.800 1.904 Vibration 6 0.658 1.778 1.799 Vibration 7 0.690 1.681 1.438 Vibration 8 0.700 1.653 1.358 Vibration 9 0.721 1.592 1.204 Vibration 10 0.739 1.543 1.098 Vibration 11 0.766 1.469 0.961 Vibration 12 0.890 1.174 0.577 Vibration 13 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.113678D-57 -57.944325 -133.421738 Total V=0 0.128747D+17 16.109739 37.094044 Vib (Bot) 0.180896D-71 -71.742570 -165.193372 Vib (Bot) 1 0.226222D+01 0.354534 0.816345 Vib (Bot) 2 0.196147D+01 0.292582 0.673694 Vib (Bot) 3 0.131818D+01 0.119975 0.276253 Vib (Bot) 4 0.102056D+01 0.008840 0.020354 Vib (Bot) 5 0.869427D+00 -0.060767 -0.139921 Vib (Bot) 6 0.814992D+00 -0.088847 -0.204577 Vib (Bot) 7 0.643373D+00 -0.191537 -0.441031 Vib (Bot) 8 0.608304D+00 -0.215879 -0.497080 Vib (Bot) 9 0.542622D+00 -0.265503 -0.611343 Vib (Bot) 10 0.499332D+00 -0.301610 -0.694484 Vib (Bot) 11 0.445105D+00 -0.351537 -0.809445 Vib (Bot) 12 0.297922D+00 -0.525897 -1.210924 Vib (Bot) 13 0.283030D+00 -0.548168 -1.262203 Vib (V=0) 0.204877D+03 2.311494 5.322411 Vib (V=0) 1 0.281681D+01 0.449758 1.035606 Vib (V=0) 2 0.252419D+01 0.402123 0.925922 Vib (V=0) 3 0.190982D+01 0.280993 0.647011 Vib (V=0) 4 0.163646D+01 0.213906 0.492537 Vib (V=0) 5 0.150295D+01 0.176944 0.407428 Vib (V=0) 6 0.145614D+01 0.163204 0.375792 Vib (V=0) 7 0.131482D+01 0.118866 0.273698 Vib (V=0) 8 0.128742D+01 0.109721 0.252642 Vib (V=0) 9 0.123786D+01 0.092672 0.213385 Vib (V=0) 10 0.120663D+01 0.081576 0.187835 Vib (V=0) 11 0.116942D+01 0.067969 0.156505 Vib (V=0) 12 0.108203D+01 0.034239 0.078838 Vib (V=0) 13 0.107455D+01 0.031226 0.071901 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.509263D+06 5.706942 13.140720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000018 -0.000000805 -0.000001314 2 1 -0.000000878 -0.000001045 -0.000001089 3 1 0.000000143 -0.000000778 -0.000001020 4 1 0.000000048 -0.000000951 -0.000002031 5 6 0.000000203 0.000000743 -0.000000461 6 1 0.000001159 0.000000144 -0.000001179 7 6 -0.000000296 -0.000000535 -0.000000471 8 1 0.000000466 0.000000754 0.000000424 9 6 0.000000134 0.000000635 0.000000883 10 1 -0.000000381 -0.000000132 0.000000785 11 1 0.000000803 0.000000431 0.000000315 12 6 0.000000058 0.000000958 0.000001767 13 1 0.000000616 0.000001262 0.000001727 14 1 0.000000189 0.000000879 0.000002231 15 1 -0.000000612 0.000000804 0.000002168 16 8 -0.000000765 0.000001754 0.000001519 17 8 0.000000608 -0.000003209 -0.000004134 18 1 -0.000001194 -0.000001729 -0.000000892 19 8 -0.000005098 0.000005247 -0.000001414 20 8 0.000004818 -0.000004427 0.000002186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005247 RMS 0.000001745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006821 RMS 0.000000837 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20027 0.00179 0.00202 0.00213 0.00321 Eigenvalues --- 0.00759 0.01780 0.02436 0.03486 0.03813 Eigenvalues --- 0.03840 0.04074 0.04451 0.04510 0.04562 Eigenvalues --- 0.04597 0.05571 0.06067 0.06501 0.07300 Eigenvalues --- 0.07563 0.08061 0.10720 0.12312 0.12405 Eigenvalues --- 0.12530 0.13521 0.14133 0.14791 0.15709 Eigenvalues --- 0.16248 0.19292 0.20506 0.21867 0.22594 Eigenvalues --- 0.25048 0.25985 0.26311 0.27441 0.28622 Eigenvalues --- 0.30064 0.31596 0.32694 0.33393 0.33594 Eigenvalues --- 0.33920 0.34176 0.34187 0.34376 0.34594 Eigenvalues --- 0.34743 0.34903 0.35309 0.41977 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64969 0.64068 -0.25803 0.25732 -0.07708 R7 D21 D31 A32 A35 1 0.06827 -0.05287 0.04741 0.04337 -0.04034 Angle between quadratic step and forces= 70.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R2 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 R4 2.86427 0.00000 0.00000 0.00000 0.00000 2.86427 R5 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R6 2.88263 0.00000 0.00000 0.00000 0.00000 2.88263 R7 2.74232 0.00000 0.00000 0.00000 0.00000 2.74232 R8 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R9 2.86995 0.00000 0.00000 0.00000 0.00000 2.86995 R10 2.73188 0.00000 0.00000 0.00000 0.00000 2.73187 R11 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R12 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R13 2.87790 0.00000 0.00000 0.00000 0.00000 2.87790 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R15 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R16 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R17 2.56963 0.00000 0.00000 0.00001 0.00001 2.56964 R18 2.21078 0.00000 0.00000 -0.00001 -0.00001 2.21077 R19 2.23617 0.00000 0.00000 0.00000 0.00000 2.23618 R20 2.56804 0.00001 0.00000 0.00002 0.00002 2.56805 A1 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A2 1.89958 0.00000 0.00000 0.00000 0.00000 1.89958 A3 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A4 1.89120 0.00000 0.00000 0.00000 0.00000 1.89120 A5 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A6 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A7 1.92347 0.00000 0.00000 0.00000 0.00000 1.92348 A8 2.02031 0.00000 0.00000 0.00000 0.00000 2.02030 A9 1.94536 0.00000 0.00000 0.00000 0.00000 1.94537 A10 1.86574 0.00000 0.00000 0.00000 0.00000 1.86574 A11 1.76780 0.00000 0.00000 0.00000 0.00000 1.76780 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.89396 0.00000 0.00000 0.00000 0.00000 1.89395 A14 1.97763 0.00000 0.00000 0.00000 0.00000 1.97763 A15 1.94486 0.00000 0.00000 0.00000 0.00000 1.94486 A16 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A17 1.85842 0.00000 0.00000 0.00000 0.00000 1.85843 A18 1.85180 0.00000 0.00000 0.00000 0.00000 1.85179 A19 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A20 1.88591 0.00000 0.00000 0.00000 0.00000 1.88591 A21 1.96902 0.00000 0.00000 0.00000 0.00000 1.96902 A22 1.86223 0.00000 0.00000 0.00000 0.00000 1.86223 A23 1.92196 0.00000 0.00000 0.00000 0.00000 1.92197 A24 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A25 1.93690 0.00000 0.00000 0.00000 0.00000 1.93690 A26 1.93258 0.00000 0.00000 0.00000 0.00000 1.93258 A27 1.93605 0.00000 0.00000 0.00000 0.00000 1.93605 A28 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A29 1.88535 0.00000 0.00000 0.00000 0.00000 1.88535 A30 1.88635 0.00000 0.00000 0.00000 0.00000 1.88635 A31 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 A32 1.81064 0.00000 0.00000 0.00000 0.00000 1.81064 A33 2.80326 0.00000 0.00000 0.00000 0.00000 2.80326 A34 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A35 1.79811 0.00000 0.00000 0.00000 0.00000 1.79811 D1 -3.06518 0.00000 0.00000 -0.00001 -0.00001 -3.06518 D2 -0.94579 0.00000 0.00000 -0.00001 -0.00001 -0.94579 D3 1.26949 0.00000 0.00000 -0.00001 -0.00001 1.26948 D4 -0.96177 0.00000 0.00000 -0.00001 -0.00001 -0.96178 D5 1.15762 0.00000 0.00000 -0.00001 -0.00001 1.15761 D6 -2.91028 0.00000 0.00000 -0.00001 -0.00001 -2.91030 D7 1.11449 0.00000 0.00000 -0.00001 -0.00001 1.11448 D8 -3.04931 0.00000 0.00000 -0.00001 -0.00001 -3.04932 D9 -0.83403 0.00000 0.00000 -0.00001 -0.00001 -0.83404 D10 3.11113 0.00000 0.00000 -0.00001 -0.00001 3.11113 D11 -1.01657 0.00000 0.00000 -0.00001 -0.00001 -1.01658 D12 1.07038 0.00000 0.00000 -0.00001 -0.00001 1.07036 D13 -1.02202 0.00000 0.00000 -0.00001 -0.00001 -1.02202 D14 1.13347 0.00000 0.00000 -0.00001 -0.00001 1.13346 D15 -3.06277 0.00000 0.00000 -0.00001 -0.00001 -3.06279 D16 0.88448 0.00000 0.00000 0.00000 0.00000 0.88448 D17 3.03997 0.00000 0.00000 -0.00001 -0.00001 3.03996 D18 -1.15627 0.00000 0.00000 -0.00001 -0.00001 -1.15628 D19 -0.96379 0.00000 0.00000 0.00001 0.00001 -0.96378 D20 -3.00913 0.00000 0.00000 0.00001 0.00001 -3.00912 D21 1.30368 0.00000 0.00000 0.00001 0.00001 1.30369 D22 1.20873 0.00000 0.00000 0.00002 0.00002 1.20875 D23 -0.80609 0.00000 0.00000 0.00002 0.00002 -0.80608 D24 -2.93720 0.00000 0.00000 0.00002 0.00002 -2.93718 D25 -2.94094 0.00000 0.00000 0.00002 0.00002 -2.94092 D26 1.32742 0.00000 0.00000 0.00002 0.00002 1.32744 D27 -0.80368 0.00000 0.00000 0.00001 0.00001 -0.80367 D28 -0.93070 0.00000 0.00000 0.00002 0.00002 -0.93068 D29 -2.94553 0.00000 0.00000 0.00002 0.00002 -2.94551 D30 1.20655 0.00000 0.00000 0.00002 0.00002 1.20657 D31 1.34906 0.00000 0.00000 0.00000 0.00000 1.34906 D32 -0.71318 0.00000 0.00000 0.00000 0.00000 -0.71318 D33 -2.77406 0.00000 0.00000 0.00000 0.00000 -2.77406 D34 1.07214 0.00000 0.00000 0.00000 0.00000 1.07214 D35 -3.11821 0.00000 0.00000 0.00000 0.00000 -3.11821 D36 -1.02384 0.00000 0.00000 0.00001 0.00001 -1.02383 D37 -3.08752 0.00000 0.00000 0.00000 0.00000 -3.08751 D38 -0.99468 0.00000 0.00000 0.00000 0.00000 -0.99467 D39 1.09970 0.00000 0.00000 0.00000 0.00000 1.09970 D40 -1.03760 0.00000 0.00000 0.00000 0.00000 -1.03760 D41 1.05524 0.00000 0.00000 0.00000 0.00000 1.05524 D42 -3.13357 0.00000 0.00000 0.00000 0.00000 -3.13357 D43 -1.23046 0.00000 0.00000 0.00000 0.00000 -1.23046 D44 0.63403 0.00000 0.00000 0.00000 0.00000 0.63403 D45 0.53033 0.00000 0.00000 -0.00001 -0.00001 0.53032 D46 -1.22706 0.00000 0.00000 0.00001 0.00001 -1.22706 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.002460D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5254 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4512 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5187 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3598 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1699 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1833 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3589 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7653 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8381 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3452 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3575 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8006 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6732 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2069 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.755 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.4612 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8989 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2873 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1579 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5156 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.3097 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4325 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.793 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4798 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.1001 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7239 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.0548 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8166 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.698 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1205 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2157 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9764 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7288 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9277 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9844 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0224 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0799 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.0561 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.742 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6148 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.3283 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0242 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -175.6217 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.1896 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 72.7366 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -55.1051 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.3269 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.7469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.8554 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.7125 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -47.7863 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 178.2548 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -58.2449 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 61.3281 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -58.5572 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 64.943 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -175.484 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 50.6772 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.1775 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -66.2496 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -55.2213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -172.4105 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 74.6956 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 69.2553 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -46.1858 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.289 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -168.5032 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 76.0557 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -46.0475 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -53.3253 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -168.7664 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 69.1304 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 77.2956 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -40.862 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -158.9418 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.4288 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.6603 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.6615 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.9016 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.9908 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.0081 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.4503 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 60.4605 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -179.5406 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -70.5002 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 36.3273 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 30.3855 -DE/DX = 0.0 ! ! 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-0.00000005,0.00000095,0.00000203,-0.00000020,-0.00000074,0.00000046,- 0.00000116,-0.00000014,0.00000118,0.00000030,0.00000054,0.00000047,-0. 00000047,-0.00000075,-0.00000042,-0.00000013,-0.00000063,-0.00000088,0 .00000038,0.00000013,-0.00000079,-0.00000080,-0.00000043,-0.00000032,- 0.00000006,-0.00000096,-0.00000177,-0.00000062,-0.00000126,-0.00000173 ,-0.00000019,-0.00000088,-0.00000223,0.00000061,-0.00000080,-0.0000021 7,0.00000077,-0.00000175,-0.00000152,-0.00000061,0.00000321,0.00000413 ,0.00000119,0.00000173,0.00000089,0.00000510,-0.00000525,0.00000141,-0 .00000482,0.00000443,-0.00000219\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 2 days 15 hours 14 minutes 51.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:44:13 2017.