Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389497/Gau-16308.inp" -scrdir="/scratch/9389497/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 16317. 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 27-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-ma-r-Conf05-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M005 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.17007 2.10876 -0.28006 6 -0.61912 1.47163 0.48857 1 0.05825 1.41644 1.34771 1 -1.54888 1.94581 0.82299 6 -0.9339 0.07506 -0.08033 6 0.33637 -0.60964 -0.73363 1 0.59909 -0.0406 -1.63335 1 0.01104 -1.60001 -1.06745 6 1.57419 -0.73101 0.18751 1 2.06276 -1.68696 -0.04385 1 1.26773 -0.80578 1.23829 6 2.60755 0.39199 0.02438 1 2.19427 1.37501 0.27252 1 2.97457 0.43728 -1.00867 1 3.4725 0.22043 0.67677 6 -1.5535 -0.8508 0.98821 1 -0.87561 -0.99638 1.83668 1 -1.79379 -1.82617 0.55305 1 -2.48009 -0.40773 1.37028 8 -1.78016 0.17206 -1.16665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.096 estimate D2E/DX2 ! ! R4 R(2,5) 1.5405 estimate D2E/DX2 ! ! R5 R(5,6) 1.584 estimate D2E/DX2 ! ! R6 R(5,16) 1.5437 estimate D2E/DX2 ! ! R7 R(5,20) 1.3805 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.0946 estimate D2E/DX2 ! ! R10 R(6,9) 1.5477 estimate D2E/DX2 ! ! R11 R(9,10) 1.0982 estimate D2E/DX2 ! ! R12 R(9,11) 1.0971 estimate D2E/DX2 ! ! R13 R(9,12) 1.5348 estimate D2E/DX2 ! ! R14 R(12,13) 1.0949 estimate D2E/DX2 ! ! R15 R(12,14) 1.0972 estimate D2E/DX2 ! ! R16 R(12,15) 1.0969 estimate D2E/DX2 ! ! R17 R(16,17) 1.0957 estimate D2E/DX2 ! ! R18 R(16,18) 1.0947 estimate D2E/DX2 ! ! R19 R(16,19) 1.0958 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.0473 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0849 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6196 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.8821 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7349 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3643 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.3526 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.7237 estimate D2E/DX2 ! ! A9 A(2,5,20) 110.6203 estimate D2E/DX2 ! ! A10 A(6,5,16) 110.3715 estimate D2E/DX2 ! ! A11 A(6,5,20) 101.3859 estimate D2E/DX2 ! ! A12 A(16,5,20) 109.9263 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.8323 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.1727 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.4541 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8887 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.72 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.3808 estimate D2E/DX2 ! ! A19 A(6,9,10) 107.3786 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.608 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.6984 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.4694 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.3599 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.8606 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2543 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.8232 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.6872 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6125 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6552 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6173 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.554 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.3244 estimate D2E/DX2 ! ! A33 A(5,16,19) 109.7692 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.9788 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.8698 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.2533 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.645 estimate D2E/DX2 ! ! D2 D(1,2,5,16) 179.3252 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -57.8618 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0483 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 57.632 estimate D2E/DX2 ! ! D6 D(3,2,5,20) -179.5551 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.579 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -61.7408 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 61.0722 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -67.7855 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 177.9442 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 55.2856 estimate D2E/DX2 ! ! D13 D(16,5,6,7) 166.7925 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 52.5222 estimate D2E/DX2 ! ! D15 D(16,5,6,9) -70.1364 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 50.3292 estimate D2E/DX2 ! ! D17 D(20,5,6,8) -63.9412 estimate D2E/DX2 ! ! D18 D(20,5,6,9) 173.4002 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -60.3137 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 178.4082 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 59.1952 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 65.464 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -55.8141 estimate D2E/DX2 ! ! D24 D(6,5,16,19) -175.0271 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 176.4788 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 55.2007 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -64.0123 estimate D2E/DX2 ! ! D28 D(5,6,9,10) 143.3696 estimate D2E/DX2 ! ! D29 D(5,6,9,11) 28.7699 estimate D2E/DX2 ! ! D30 D(5,6,9,12) -96.1514 estimate D2E/DX2 ! ! D31 D(7,6,9,10) -94.5642 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 150.8362 estimate D2E/DX2 ! ! D33 D(7,6,9,12) 25.9149 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 22.9773 estimate D2E/DX2 ! ! D35 D(8,6,9,11) -91.6223 estimate D2E/DX2 ! ! D36 D(8,6,9,12) 143.4564 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 61.9296 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -58.4286 estimate D2E/DX2 ! ! D39 D(6,9,12,15) -177.7522 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -178.1347 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 61.507 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -57.8165 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -63.3834 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 176.2584 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 56.9348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170072 2.108764 -0.280061 2 6 0 -0.619120 1.471627 0.488571 3 1 0 0.058253 1.416438 1.347714 4 1 0 -1.548876 1.945807 0.822993 5 6 0 -0.933903 0.075062 -0.080326 6 6 0 0.336366 -0.609636 -0.733629 7 1 0 0.599085 -0.040600 -1.633352 8 1 0 0.011039 -1.600011 -1.067452 9 6 0 1.574187 -0.731011 0.187508 10 1 0 2.062761 -1.686958 -0.043853 11 1 0 1.267733 -0.805777 1.238291 12 6 0 2.607548 0.391988 0.024379 13 1 0 2.194267 1.375009 0.272515 14 1 0 2.974567 0.437283 -1.008671 15 1 0 3.472505 0.220429 0.676772 16 6 0 -1.553496 -0.850796 0.988211 17 1 0 -0.875609 -0.996378 1.836682 18 1 0 -1.793792 -1.826173 0.553053 19 1 0 -2.480092 -0.407733 1.370280 20 8 0 -1.780158 0.172062 -1.166649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094707 0.000000 3 H 1.783564 1.095448 0.000000 4 H 1.773241 1.095961 1.771561 0.000000 5 C 2.181576 1.540495 2.196124 2.166533 0.000000 6 C 2.802125 2.595839 2.917929 3.536594 1.584045 7 H 2.653821 2.876354 3.361876 3.820102 2.185250 8 H 3.795761 3.500467 3.864482 4.310446 2.161759 9 C 3.365321 3.122955 2.873268 4.162057 2.648019 10 H 4.410084 4.177633 3.947857 5.195414 3.476498 11 H 3.587091 3.051043 2.532401 3.959416 2.713269 12 C 3.279509 3.434018 3.049528 4.508658 3.557145 13 H 2.536501 2.823325 2.391720 3.826220 3.405849 14 H 3.635034 4.028174 3.875072 5.108050 4.033505 15 H 4.213040 4.282792 3.679364 5.311551 4.473339 16 C 3.504479 2.552714 2.804876 2.801483 1.543658 17 H 3.823649 2.823869 2.633034 3.183914 2.196885 18 H 4.337542 3.501356 3.817864 3.789549 2.180659 19 H 3.793755 2.787942 3.125909 2.589563 2.174408 20 O 2.670062 2.403462 3.354139 2.675507 1.380454 6 7 8 9 10 6 C 0.000000 7 H 1.096506 0.000000 8 H 1.094586 1.760058 0.000000 9 C 1.547716 2.177848 2.184838 0.000000 10 H 2.148686 2.716496 2.294532 1.098211 0.000000 11 H 2.189608 3.046132 2.743454 1.097109 1.747124 12 C 2.595399 2.639911 3.449930 1.534788 2.150224 13 H 2.898782 2.860224 3.925906 2.197054 3.081075 14 H 2.851630 2.502302 3.596737 2.181013 2.504928 15 H 3.537458 3.696127 4.282297 2.179043 2.478871 16 C 2.567970 3.487494 2.689766 3.230770 3.852485 17 H 2.867918 3.889649 3.095886 2.965079 3.556309 18 H 2.770034 3.700608 2.436104 3.560377 3.904956 19 H 3.521311 4.317166 3.683721 4.235639 4.926835 20 O 2.297440 2.433893 2.521601 3.728393 4.414142 11 12 13 14 15 11 H 0.000000 12 C 2.168716 0.000000 13 H 2.558714 1.094853 0.000000 14 H 3.083394 1.097245 1.769078 0.000000 15 H 2.495881 1.096905 1.769285 1.770787 0.000000 16 C 2.832649 4.448345 4.417257 5.113711 5.148320 17 H 2.233454 4.164659 4.182611 4.997527 4.661771 18 H 3.299044 4.956968 5.121609 5.504495 5.651351 19 H 3.771214 5.323071 5.121805 6.010554 6.025691 20 O 4.003691 4.551800 4.394807 4.764736 5.566957 16 17 18 19 20 16 C 0.000000 17 H 1.095732 0.000000 18 H 1.094744 1.783066 0.000000 19 H 1.095838 1.771553 1.775060 0.000000 20 O 2.396046 3.347157 2.636381 2.694824 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.170072 2.108764 0.280061 2 6 0 0.619120 1.471627 -0.488571 3 1 0 -0.058253 1.416438 -1.347714 4 1 0 1.548876 1.945807 -0.822993 5 6 0 0.933903 0.075062 0.080326 6 6 0 -0.336366 -0.609636 0.733629 7 1 0 -0.599085 -0.040600 1.633352 8 1 0 -0.011039 -1.600011 1.067452 9 6 0 -1.574187 -0.731011 -0.187508 10 1 0 -2.062761 -1.686958 0.043853 11 1 0 -1.267733 -0.805777 -1.238291 12 6 0 -2.607548 0.391988 -0.024379 13 1 0 -2.194267 1.375009 -0.272515 14 1 0 -2.974567 0.437283 1.008671 15 1 0 -3.472505 0.220429 -0.676772 16 6 0 1.553496 -0.850796 -0.988211 17 1 0 0.875609 -0.996378 -1.836682 18 1 0 1.793792 -1.826173 -0.553053 19 1 0 2.480092 -0.407733 -1.370280 20 8 0 1.780158 0.172062 1.166649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9151738 1.6289432 1.5637295 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 326.3039070012 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 = 326.2906624283 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.19D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.646832392 A.U. after 22 cycles NFock= 22 Conv=0.34D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28515 -10.35333 -10.30137 -10.29628 -10.28092 Alpha occ. eigenvalues -- -10.28087 -10.27903 -1.12724 -0.90463 -0.85453 Alpha occ. eigenvalues -- -0.79536 -0.78855 -0.70194 -0.63568 -0.57326 Alpha occ. eigenvalues -- -0.55799 -0.54519 -0.52153 -0.50871 -0.49751 Alpha occ. eigenvalues -- -0.47684 -0.47045 -0.45709 -0.44652 -0.44014 Alpha occ. eigenvalues -- -0.42529 -0.42058 -0.37619 -0.36224 Alpha virt. eigenvalues -- 0.02916 0.03720 0.03831 0.04185 0.05299 Alpha virt. eigenvalues -- 0.05523 0.05741 0.06094 0.06469 0.07526 Alpha virt. eigenvalues -- 0.08139 0.08346 0.09319 0.09898 0.11253 Alpha virt. eigenvalues -- 0.11606 0.11779 0.12080 0.12357 0.12812 Alpha virt. eigenvalues -- 0.13279 0.13644 0.14153 0.14400 0.14682 Alpha virt. eigenvalues -- 0.15179 0.15659 0.15806 0.16443 0.17003 Alpha virt. eigenvalues -- 0.17453 0.17634 0.18713 0.19135 0.19489 Alpha virt. eigenvalues -- 0.20637 0.21055 0.21295 0.22280 0.22966 Alpha virt. eigenvalues -- 0.23718 0.24282 0.25366 0.25768 0.26421 Alpha virt. eigenvalues -- 0.27190 0.27349 0.27693 0.28132 0.28680 Alpha virt. eigenvalues -- 0.29248 0.29873 0.30396 0.30906 0.31558 Alpha virt. eigenvalues -- 0.31844 0.32541 0.32885 0.33268 0.33804 Alpha virt. eigenvalues -- 0.34363 0.34519 0.35091 0.35320 0.35893 Alpha virt. eigenvalues -- 0.36402 0.36735 0.37507 0.37690 0.38252 Alpha virt. eigenvalues -- 0.38544 0.38994 0.39768 0.40042 0.40498 Alpha virt. eigenvalues -- 0.41103 0.41527 0.42082 0.42125 0.42444 Alpha virt. eigenvalues -- 0.43133 0.43763 0.43809 0.44274 0.44519 Alpha virt. eigenvalues -- 0.45000 0.45239 0.45981 0.46916 0.47433 Alpha virt. eigenvalues -- 0.47889 0.48398 0.49184 0.49806 0.50648 Alpha virt. eigenvalues -- 0.50914 0.51516 0.51653 0.52717 0.53232 Alpha virt. eigenvalues -- 0.53425 0.53937 0.55269 0.55307 0.55412 Alpha virt. eigenvalues -- 0.56488 0.56876 0.57207 0.57863 0.58200 Alpha virt. eigenvalues -- 0.59287 0.59956 0.60073 0.60371 0.61247 Alpha virt. eigenvalues -- 0.62239 0.62407 0.62878 0.63718 0.64368 Alpha virt. eigenvalues -- 0.64905 0.65747 0.66182 0.66979 0.67809 Alpha virt. eigenvalues -- 0.68360 0.69715 0.70513 0.71304 0.71795 Alpha virt. eigenvalues -- 0.72726 0.72874 0.73334 0.74763 0.75176 Alpha virt. eigenvalues -- 0.76017 0.76625 0.77189 0.77782 0.78334 Alpha virt. eigenvalues -- 0.79473 0.80930 0.81248 0.81720 0.81981 Alpha virt. eigenvalues -- 0.82213 0.82979 0.83764 0.84059 0.84715 Alpha virt. eigenvalues -- 0.85070 0.86208 0.87293 0.87811 0.88115 Alpha virt. eigenvalues -- 0.89217 0.89438 0.90424 0.90740 0.91390 Alpha virt. eigenvalues -- 0.91631 0.92356 0.92617 0.93577 0.94221 Alpha virt. eigenvalues -- 0.95203 0.95421 0.96821 0.96957 0.97908 Alpha virt. eigenvalues -- 0.98685 0.99668 1.00668 1.01096 1.01245 Alpha virt. eigenvalues -- 1.02118 1.02558 1.03810 1.04627 1.05196 Alpha virt. eigenvalues -- 1.05534 1.05971 1.07254 1.07349 1.09145 Alpha virt. eigenvalues -- 1.09351 1.10468 1.10651 1.11790 1.12426 Alpha virt. eigenvalues -- 1.12954 1.13228 1.13740 1.15174 1.15242 Alpha virt. eigenvalues -- 1.16036 1.16697 1.17246 1.17746 1.18354 Alpha virt. eigenvalues -- 1.19116 1.19805 1.21321 1.21713 1.22481 Alpha virt. eigenvalues -- 1.22856 1.24215 1.24445 1.24586 1.26715 Alpha virt. eigenvalues -- 1.28127 1.29035 1.29137 1.29721 1.30388 Alpha virt. eigenvalues -- 1.30983 1.32890 1.33310 1.34460 1.34524 Alpha virt. eigenvalues -- 1.35904 1.36413 1.37385 1.37834 1.38187 Alpha virt. eigenvalues -- 1.39072 1.40383 1.41362 1.41690 1.42275 Alpha virt. eigenvalues -- 1.43369 1.43472 1.45373 1.45759 1.46727 Alpha virt. eigenvalues -- 1.47391 1.48317 1.49569 1.51018 1.51430 Alpha virt. eigenvalues -- 1.52132 1.52491 1.53712 1.53925 1.55446 Alpha virt. eigenvalues -- 1.55744 1.56343 1.57266 1.57852 1.58497 Alpha virt. eigenvalues -- 1.59051 1.60215 1.60592 1.60879 1.62232 Alpha virt. eigenvalues -- 1.62635 1.62914 1.64041 1.64705 1.65503 Alpha virt. eigenvalues -- 1.65843 1.66869 1.66912 1.67733 1.68290 Alpha virt. eigenvalues -- 1.68602 1.69080 1.70252 1.71378 1.72297 Alpha virt. eigenvalues -- 1.72448 1.73920 1.74750 1.74879 1.75782 Alpha virt. eigenvalues -- 1.77069 1.77838 1.77903 1.79457 1.79737 Alpha virt. eigenvalues -- 1.80056 1.81249 1.82161 1.83575 1.83843 Alpha virt. eigenvalues -- 1.85638 1.85742 1.87912 1.88452 1.89439 Alpha virt. eigenvalues -- 1.90433 1.91350 1.91874 1.92542 1.93842 Alpha virt. eigenvalues -- 1.94128 1.95756 1.96777 1.97380 1.98492 Alpha virt. eigenvalues -- 1.99266 2.00456 2.02132 2.02160 2.04029 Alpha virt. eigenvalues -- 2.04990 2.06486 2.06716 2.08206 2.08979 Alpha virt. eigenvalues -- 2.10233 2.10595 2.12455 2.13220 2.14753 Alpha virt. eigenvalues -- 2.15449 2.16440 2.17010 2.18432 2.18535 Alpha virt. eigenvalues -- 2.19587 2.20308 2.22381 2.23213 2.24728 Alpha virt. eigenvalues -- 2.25077 2.25820 2.28094 2.28457 2.29615 Alpha virt. eigenvalues -- 2.30484 2.31537 2.33212 2.34433 2.35426 Alpha virt. eigenvalues -- 2.36881 2.38986 2.39746 2.41091 2.43334 Alpha virt. eigenvalues -- 2.44640 2.46287 2.50735 2.51823 2.53645 Alpha virt. eigenvalues -- 2.56909 2.60005 2.62841 2.64019 2.67123 Alpha virt. eigenvalues -- 2.69534 2.71035 2.72927 2.74988 2.79086 Alpha virt. eigenvalues -- 2.83617 2.87690 2.90279 2.93039 2.98325 Alpha virt. eigenvalues -- 2.99235 3.01930 3.05923 3.06868 3.09725 Alpha virt. eigenvalues -- 3.14720 3.17098 3.22852 3.23541 3.24981 Alpha virt. eigenvalues -- 3.26197 3.27417 3.29240 3.30458 3.33739 Alpha virt. eigenvalues -- 3.34391 3.34693 3.35873 3.37974 3.38023 Alpha virt. eigenvalues -- 3.39500 3.41034 3.42381 3.42837 3.44098 Alpha virt. eigenvalues -- 3.46157 3.46846 3.49080 3.49572 3.51077 Alpha virt. eigenvalues -- 3.52549 3.53342 3.54062 3.55720 3.55917 Alpha virt. eigenvalues -- 3.56251 3.57827 3.58364 3.59524 3.61523 Alpha virt. eigenvalues -- 3.63302 3.63723 3.63771 3.64287 3.65540 Alpha virt. eigenvalues -- 3.67428 3.68147 3.69851 3.70765 3.72392 Alpha virt. eigenvalues -- 3.72819 3.73216 3.74002 3.74996 3.76391 Alpha virt. eigenvalues -- 3.78311 3.78580 3.79513 3.80007 3.81439 Alpha virt. eigenvalues -- 3.83019 3.83990 3.85619 3.85930 3.86891 Alpha virt. eigenvalues -- 3.88311 3.91743 3.92213 3.92443 3.93318 Alpha virt. eigenvalues -- 3.93729 3.95951 3.98122 3.99330 3.99899 Alpha virt. eigenvalues -- 4.01324 4.01971 4.02548 4.03506 4.05083 Alpha virt. eigenvalues -- 4.06201 4.06857 4.07917 4.08300 4.09133 Alpha virt. eigenvalues -- 4.11027 4.13313 4.14618 4.15673 4.17868 Alpha virt. eigenvalues -- 4.19778 4.20628 4.22324 4.23358 4.24720 Alpha virt. eigenvalues -- 4.26599 4.28661 4.29508 4.30566 4.32487 Alpha virt. eigenvalues -- 4.36240 4.36745 4.39820 4.41377 4.42545 Alpha virt. eigenvalues -- 4.43070 4.44674 4.46365 4.47936 4.48871 Alpha virt. eigenvalues -- 4.49425 4.52141 4.54683 4.56647 4.57493 Alpha virt. eigenvalues -- 4.58273 4.59143 4.59363 4.61748 4.62746 Alpha virt. eigenvalues -- 4.64892 4.65486 4.66643 4.67207 4.68036 Alpha virt. eigenvalues -- 4.70808 4.71598 4.71739 4.72765 4.74910 Alpha virt. eigenvalues -- 4.77842 4.79449 4.79940 4.82713 4.84180 Alpha virt. eigenvalues -- 4.84349 4.88884 4.91338 4.93580 4.94348 Alpha virt. eigenvalues -- 4.95421 4.95767 4.97266 4.99191 5.00651 Alpha virt. eigenvalues -- 5.01359 5.02088 5.02845 5.05164 5.05970 Alpha virt. eigenvalues -- 5.08836 5.09351 5.11501 5.12647 5.13293 Alpha virt. eigenvalues -- 5.13776 5.16328 5.19781 5.20609 5.22038 Alpha virt. eigenvalues -- 5.22885 5.24346 5.26035 5.26794 5.28059 Alpha virt. eigenvalues -- 5.29259 5.31753 5.33815 5.35645 5.36147 Alpha virt. eigenvalues -- 5.38646 5.39846 5.40763 5.43129 5.45425 Alpha virt. eigenvalues -- 5.45882 5.48778 5.49476 5.50729 5.52507 Alpha virt. eigenvalues -- 5.56415 5.58757 5.60865 5.64210 5.66042 Alpha virt. eigenvalues -- 5.71557 5.75810 5.78445 5.81991 5.84765 Alpha virt. eigenvalues -- 5.86762 5.87731 5.92464 5.94491 5.95834 Alpha virt. eigenvalues -- 5.96354 5.96972 5.99452 6.01747 6.02754 Alpha virt. eigenvalues -- 6.05768 6.07646 6.10543 6.30013 6.33239 Alpha virt. eigenvalues -- 6.37103 6.42178 6.51798 6.53978 6.58836 Alpha virt. eigenvalues -- 6.60452 6.63751 6.69027 6.71780 6.74558 Alpha virt. eigenvalues -- 6.76013 6.76952 6.77864 6.82107 7.09279 Alpha virt. eigenvalues -- 7.10457 7.14841 7.49903 7.54511 7.57226 Alpha virt. eigenvalues -- 14.88432 16.87333 17.16044 17.45037 17.81525 Alpha virt. eigenvalues -- 18.13754 19.11405 Beta occ. eigenvalues -- -19.26550 -10.35379 -10.29942 -10.29589 -10.28088 Beta occ. eigenvalues -- -10.28047 -10.27879 -1.07594 -0.89695 -0.84676 Beta occ. eigenvalues -- -0.79386 -0.78476 -0.69618 -0.62770 -0.56386 Beta occ. eigenvalues -- -0.55496 -0.53028 -0.51500 -0.50664 -0.48915 Beta occ. eigenvalues -- -0.47115 -0.46112 -0.44444 -0.44387 -0.42288 Beta occ. eigenvalues -- -0.42148 -0.40645 -0.34261 Beta virt. eigenvalues -- -0.05629 0.02947 0.03758 0.03863 0.04204 Beta virt. eigenvalues -- 0.05325 0.05573 0.05749 0.06090 0.06501 Beta virt. eigenvalues -- 0.07556 0.08157 0.08397 0.09325 0.09954 Beta virt. eigenvalues -- 0.11283 0.11647 0.11811 0.12150 0.12383 Beta virt. eigenvalues -- 0.12841 0.13308 0.13650 0.14340 0.14444 Beta virt. eigenvalues -- 0.14716 0.15237 0.15695 0.15826 0.16502 Beta virt. eigenvalues -- 0.17030 0.17485 0.17682 0.18741 0.19160 Beta virt. eigenvalues -- 0.19605 0.20659 0.21101 0.21325 0.22344 Beta virt. eigenvalues -- 0.23042 0.23942 0.24326 0.25361 0.25782 Beta virt. eigenvalues -- 0.26490 0.27242 0.27494 0.27812 0.28223 Beta virt. eigenvalues -- 0.28887 0.29317 0.30322 0.30602 0.31025 Beta virt. eigenvalues -- 0.31716 0.31903 0.32591 0.32951 0.33327 Beta virt. eigenvalues -- 0.33847 0.34414 0.34557 0.35132 0.35485 Beta virt. eigenvalues -- 0.35920 0.36448 0.36898 0.37657 0.37709 Beta virt. eigenvalues -- 0.38376 0.38651 0.39034 0.39800 0.40134 Beta virt. eigenvalues -- 0.40547 0.41194 0.41592 0.42144 0.42233 Beta virt. eigenvalues -- 0.42477 0.43211 0.43792 0.43921 0.44382 Beta virt. eigenvalues -- 0.44515 0.45091 0.45313 0.46006 0.46964 Beta virt. eigenvalues -- 0.47449 0.47949 0.48465 0.49248 0.49958 Beta virt. eigenvalues -- 0.50691 0.50929 0.51532 0.51704 0.52756 Beta virt. eigenvalues -- 0.53293 0.53472 0.54030 0.55311 0.55340 Beta virt. eigenvalues -- 0.55444 0.56526 0.56962 0.57221 0.57877 Beta virt. eigenvalues -- 0.58220 0.59350 0.59997 0.60268 0.60397 Beta virt. eigenvalues -- 0.61287 0.62302 0.62410 0.63008 0.63787 Beta virt. eigenvalues -- 0.64432 0.65007 0.65935 0.66223 0.67198 Beta virt. eigenvalues -- 0.67976 0.68658 0.69822 0.70546 0.71396 Beta virt. eigenvalues -- 0.71936 0.72740 0.72929 0.73360 0.74908 Beta virt. eigenvalues -- 0.75282 0.76106 0.76698 0.77309 0.77864 Beta virt. eigenvalues -- 0.78388 0.79538 0.80950 0.81344 0.81762 Beta virt. eigenvalues -- 0.81991 0.82245 0.83035 0.83788 0.84074 Beta virt. eigenvalues -- 0.84758 0.85108 0.86254 0.87367 0.87864 Beta virt. eigenvalues -- 0.88192 0.89257 0.89497 0.90437 0.90772 Beta virt. eigenvalues -- 0.91408 0.91688 0.92381 0.92636 0.93632 Beta virt. eigenvalues -- 0.94269 0.95269 0.95590 0.96876 0.97102 Beta virt. eigenvalues -- 0.98018 0.98766 0.99735 1.00745 1.01119 Beta virt. eigenvalues -- 1.01340 1.02188 1.02693 1.04039 1.04683 Beta virt. eigenvalues -- 1.05249 1.05607 1.06072 1.07333 1.07467 Beta virt. eigenvalues -- 1.09218 1.09493 1.10583 1.10769 1.11832 Beta virt. eigenvalues -- 1.12415 1.12961 1.13280 1.13831 1.15197 Beta virt. eigenvalues -- 1.15274 1.16082 1.16811 1.17388 1.17773 Beta virt. eigenvalues -- 1.18542 1.19215 1.19850 1.21388 1.21755 Beta virt. eigenvalues -- 1.22534 1.22855 1.24220 1.24485 1.24618 Beta virt. eigenvalues -- 1.26744 1.28161 1.29171 1.29223 1.29729 Beta virt. eigenvalues -- 1.30434 1.31152 1.32950 1.33376 1.34485 Beta virt. eigenvalues -- 1.34547 1.36013 1.36543 1.37417 1.37877 Beta virt. eigenvalues -- 1.38337 1.39285 1.40513 1.41740 1.41880 Beta virt. eigenvalues -- 1.42335 1.43465 1.43568 1.45392 1.45914 Beta virt. eigenvalues -- 1.47042 1.47538 1.48364 1.49673 1.51113 Beta virt. eigenvalues -- 1.51482 1.52272 1.52517 1.53783 1.53972 Beta virt. eigenvalues -- 1.55487 1.55817 1.56387 1.57331 1.57932 Beta virt. eigenvalues -- 1.58533 1.59148 1.60237 1.60618 1.60921 Beta virt. eigenvalues -- 1.62358 1.62717 1.62962 1.64117 1.64821 Beta virt. eigenvalues -- 1.65600 1.65953 1.66910 1.66981 1.67843 Beta virt. eigenvalues -- 1.68427 1.68692 1.69204 1.70308 1.71458 Beta virt. eigenvalues -- 1.72317 1.72534 1.73982 1.74799 1.75026 Beta virt. eigenvalues -- 1.75909 1.77209 1.77874 1.78009 1.79621 Beta virt. eigenvalues -- 1.79853 1.80151 1.81314 1.82253 1.83656 Beta virt. eigenvalues -- 1.83919 1.85773 1.85794 1.87988 1.88572 Beta virt. eigenvalues -- 1.89567 1.90555 1.91624 1.91962 1.92642 Beta virt. eigenvalues -- 1.94081 1.94247 1.95946 1.96927 1.97546 Beta virt. eigenvalues -- 1.98610 1.99437 2.00639 2.02289 2.02320 Beta virt. eigenvalues -- 2.04119 2.05221 2.06612 2.06948 2.08407 Beta virt. eigenvalues -- 2.09145 2.10520 2.10786 2.12782 2.13310 Beta virt. eigenvalues -- 2.14962 2.15633 2.16609 2.17310 2.18570 Beta virt. eigenvalues -- 2.18766 2.19636 2.20513 2.22502 2.23455 Beta virt. eigenvalues -- 2.24855 2.25227 2.25990 2.28517 2.28640 Beta virt. eigenvalues -- 2.29850 2.30851 2.31630 2.33336 2.34626 Beta virt. eigenvalues -- 2.35690 2.37074 2.39347 2.40035 2.41278 Beta virt. eigenvalues -- 2.43515 2.45042 2.46513 2.51042 2.52083 Beta virt. eigenvalues -- 2.54058 2.57365 2.60370 2.64105 2.64751 Beta virt. eigenvalues -- 2.68116 2.69901 2.71705 2.73617 2.75739 Beta virt. eigenvalues -- 2.79626 2.84015 2.88646 2.91358 2.93499 Beta virt. eigenvalues -- 2.98773 3.00315 3.02659 3.06321 3.07248 Beta virt. eigenvalues -- 3.09962 3.14864 3.17319 3.23110 3.23635 Beta virt. eigenvalues -- 3.25161 3.26284 3.27650 3.29358 3.30695 Beta virt. eigenvalues -- 3.33997 3.34511 3.34812 3.35983 3.38132 Beta virt. eigenvalues -- 3.38166 3.39636 3.41126 3.42441 3.42915 Beta virt. eigenvalues -- 3.44216 3.46241 3.46983 3.49179 3.49641 Beta virt. eigenvalues -- 3.51148 3.52660 3.53464 3.54178 3.55811 Beta virt. eigenvalues -- 3.55980 3.56456 3.57964 3.58626 3.59596 Beta virt. eigenvalues -- 3.61644 3.63449 3.63795 3.63890 3.64376 Beta virt. eigenvalues -- 3.65681 3.67498 3.68232 3.69967 3.70939 Beta virt. eigenvalues -- 3.72536 3.72914 3.73321 3.74113 3.75064 Beta virt. eigenvalues -- 3.76518 3.78424 3.78678 3.79625 3.80205 Beta virt. eigenvalues -- 3.81553 3.83157 3.84061 3.85721 3.86150 Beta virt. eigenvalues -- 3.87007 3.88456 3.91831 3.92337 3.92661 Beta virt. eigenvalues -- 3.93452 3.93933 3.96075 3.98259 3.99493 Beta virt. eigenvalues -- 3.99973 4.01495 4.02120 4.02664 4.03669 Beta virt. eigenvalues -- 4.05161 4.06288 4.07001 4.08074 4.08458 Beta virt. eigenvalues -- 4.09212 4.11215 4.13410 4.14726 4.15873 Beta virt. eigenvalues -- 4.18091 4.19924 4.20720 4.22439 4.23537 Beta virt. eigenvalues -- 4.24801 4.26741 4.29049 4.29735 4.30671 Beta virt. eigenvalues -- 4.32747 4.36442 4.37160 4.39918 4.41567 Beta virt. eigenvalues -- 4.42761 4.43235 4.44924 4.46478 4.48056 Beta virt. eigenvalues -- 4.48994 4.49623 4.52516 4.54757 4.56731 Beta virt. eigenvalues -- 4.57574 4.58346 4.59240 4.59489 4.61793 Beta virt. eigenvalues -- 4.62805 4.64969 4.65611 4.66702 4.67286 Beta virt. eigenvalues -- 4.68218 4.70940 4.71674 4.71828 4.72904 Beta virt. eigenvalues -- 4.75306 4.77882 4.79611 4.80146 4.82859 Beta virt. eigenvalues -- 4.84269 4.84511 4.88989 4.91515 4.93703 Beta virt. eigenvalues -- 4.94584 4.95703 4.95986 4.97570 4.99380 Beta virt. eigenvalues -- 5.01073 5.01545 5.02145 5.03044 5.05324 Beta virt. eigenvalues -- 5.06322 5.09105 5.09757 5.11680 5.13012 Beta virt. eigenvalues -- 5.13560 5.14354 5.16394 5.19892 5.20865 Beta virt. eigenvalues -- 5.22179 5.23101 5.24424 5.26249 5.27472 Beta virt. eigenvalues -- 5.28359 5.29410 5.31868 5.33980 5.35763 Beta virt. eigenvalues -- 5.36237 5.38786 5.39998 5.40835 5.43262 Beta virt. eigenvalues -- 5.45485 5.46010 5.48941 5.49887 5.50908 Beta virt. eigenvalues -- 5.52583 5.56519 5.58842 5.60963 5.64347 Beta virt. eigenvalues -- 5.66330 5.71704 5.75875 5.78512 5.82060 Beta virt. eigenvalues -- 5.84917 5.86823 5.88080 5.92653 5.94617 Beta virt. eigenvalues -- 5.95937 5.96602 5.97227 6.00797 6.01927 Beta virt. eigenvalues -- 6.02918 6.05936 6.07851 6.10729 6.30266 Beta virt. eigenvalues -- 6.33599 6.43220 6.47709 6.52019 6.54135 Beta virt. eigenvalues -- 6.58951 6.60651 6.63904 6.69747 6.72644 Beta virt. eigenvalues -- 6.76190 6.78770 6.80514 6.82292 6.83322 Beta virt. eigenvalues -- 7.15601 7.16548 7.19275 7.56310 7.57233 Beta virt. eigenvalues -- 7.59982 14.91587 16.87356 17.16103 17.45100 Beta virt. eigenvalues -- 17.81710 18.13856 19.11510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408046 0.434958 -0.017466 -0.011035 -0.045324 -0.053113 2 C 0.434958 6.426432 0.295830 0.556419 -0.321901 -0.009621 3 H -0.017466 0.295830 0.428016 -0.033875 0.054454 -0.016976 4 H -0.011035 0.556419 -0.033875 0.472080 -0.175476 0.020901 5 C -0.045324 -0.321901 0.054454 -0.175476 5.869814 -0.183237 6 C -0.053113 -0.009621 -0.016976 0.020901 -0.183237 5.946245 7 H -0.021736 -0.050556 0.006764 -0.003993 -0.049627 0.429916 8 H -0.001943 0.020790 0.001102 0.003960 -0.099721 0.485055 9 C -0.000576 -0.046482 -0.006247 -0.001829 0.157066 -0.092234 10 H 0.000987 0.011570 0.003547 0.000070 -0.029378 -0.097008 11 H -0.003981 -0.020301 0.001350 -0.000556 0.054494 0.053002 12 C 0.005516 0.016249 -0.012540 0.003379 -0.036551 0.048634 13 H -0.000612 0.007970 0.003208 0.000057 0.004586 -0.031811 14 H 0.000621 0.002039 -0.000676 0.000562 -0.001824 0.007321 15 H 0.000044 0.000179 -0.002736 0.000076 -0.001984 0.006446 16 C 0.014125 -0.141510 -0.020606 -0.061798 -0.186104 -0.016900 17 H -0.001930 -0.011667 -0.005819 0.002723 0.024289 -0.004107 18 H 0.003196 -0.000791 0.000591 -0.006113 -0.091654 -0.030386 19 H 0.000512 -0.040228 0.000450 -0.016153 -0.080388 -0.001314 20 O -0.002282 0.101380 -0.010242 0.038080 -0.940554 0.199755 7 8 9 10 11 12 1 H -0.021736 -0.001943 -0.000576 0.000987 -0.003981 0.005516 2 C -0.050556 0.020790 -0.046482 0.011570 -0.020301 0.016249 3 H 0.006764 0.001102 -0.006247 0.003547 0.001350 -0.012540 4 H -0.003993 0.003960 -0.001829 0.000070 -0.000556 0.003379 5 C -0.049627 -0.099721 0.157066 -0.029378 0.054494 -0.036551 6 C 0.429916 0.485055 -0.092234 -0.097008 0.053002 0.048634 7 H 0.428875 -0.031387 -0.025198 -0.002620 0.002018 -0.010380 8 H -0.031387 0.519235 -0.073474 -0.010770 -0.007045 0.011913 9 C -0.025198 -0.073474 5.693078 0.441529 0.369888 0.014701 10 H -0.002620 -0.010770 0.441529 0.601513 -0.079384 -0.108236 11 H 0.002018 -0.007045 0.369888 -0.079384 0.431919 0.020629 12 C -0.010380 0.011913 0.014701 -0.108236 0.020629 5.796489 13 H -0.005059 0.001664 0.009983 0.010133 -0.007422 0.316163 14 H -0.006299 0.003578 0.002249 -0.014409 0.004215 0.434015 15 H 0.001918 -0.000136 -0.031877 -0.015760 0.001953 0.456055 16 C 0.019965 -0.053942 -0.023648 0.007305 -0.004092 0.001095 17 H -0.001231 0.014140 -0.005654 -0.002315 -0.005587 -0.000515 18 H 0.000359 -0.025525 0.005782 0.000909 -0.000280 0.000205 19 H 0.002650 -0.007823 0.003327 -0.000166 0.001490 -0.000202 20 O 0.007341 0.029645 -0.012598 0.000204 -0.002491 0.000119 13 14 15 16 17 18 1 H -0.000612 0.000621 0.000044 0.014125 -0.001930 0.003196 2 C 0.007970 0.002039 0.000179 -0.141510 -0.011667 -0.000791 3 H 0.003208 -0.000676 -0.002736 -0.020606 -0.005819 0.000591 4 H 0.000057 0.000562 0.000076 -0.061798 0.002723 -0.006113 5 C 0.004586 -0.001824 -0.001984 -0.186104 0.024289 -0.091654 6 C -0.031811 0.007321 0.006446 -0.016900 -0.004107 -0.030386 7 H -0.005059 -0.006299 0.001918 0.019965 -0.001231 0.000359 8 H 0.001664 0.003578 -0.000136 -0.053942 0.014140 -0.025525 9 C 0.009983 0.002249 -0.031877 -0.023648 -0.005654 0.005782 10 H 0.010133 -0.014409 -0.015760 0.007305 -0.002315 0.000909 11 H -0.007422 0.004215 0.001953 -0.004092 -0.005587 -0.000280 12 C 0.316163 0.434015 0.456055 0.001095 -0.000515 0.000205 13 H 0.353390 0.001844 -0.012506 0.002370 0.000442 0.000134 14 H 0.001844 0.353139 0.012061 -0.001254 -0.000154 -0.000080 15 H -0.012506 0.012061 0.360078 0.000281 0.000284 -0.000082 16 C 0.002370 -0.001254 0.000281 6.427123 0.336228 0.470905 17 H 0.000442 -0.000154 0.000284 0.336228 0.388766 -0.021137 18 H 0.000134 -0.000080 -0.000082 0.470905 -0.021137 0.380473 19 H -0.000062 -0.000054 0.000018 0.501351 -0.020065 0.024195 20 O -0.000132 0.000109 0.000184 0.054959 -0.007095 0.019692 19 20 1 H 0.000512 -0.002282 2 C -0.040228 0.101380 3 H 0.000450 -0.010242 4 H -0.016153 0.038080 5 C -0.080388 -0.940554 6 C -0.001314 0.199755 7 H 0.002650 0.007341 8 H -0.007823 0.029645 9 C 0.003327 -0.012598 10 H -0.000166 0.000204 11 H 0.001490 -0.002491 12 C -0.000202 0.000119 13 H -0.000062 -0.000132 14 H -0.000054 0.000109 15 H 0.000018 0.000184 16 C 0.501351 0.054959 17 H -0.020065 -0.007095 18 H 0.024195 0.019692 19 H 0.385610 0.015458 20 O 0.015458 9.469158 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.013531 0.002654 -0.005883 -0.000046 -0.002585 -0.006400 2 C 0.002654 0.000361 -0.002657 -0.003158 0.010478 0.000947 3 H -0.005883 -0.002657 0.012516 -0.002722 -0.003943 0.002604 4 H -0.000046 -0.003158 -0.002722 -0.000706 0.002448 0.000921 5 C -0.002585 0.010478 -0.003943 0.002448 0.177932 -0.054792 6 C -0.006400 0.000947 0.002604 0.000921 -0.054792 0.151140 7 H -0.004103 0.002686 0.003919 -0.000451 -0.060021 0.022896 8 H -0.000913 -0.000472 0.001305 -0.000317 -0.043273 0.017509 9 C 0.001185 -0.001803 -0.002522 0.000100 0.034115 -0.029912 10 H 0.000148 -0.000164 -0.000709 0.000107 0.008902 -0.009851 11 H 0.000003 0.000007 -0.000136 0.000421 0.002419 -0.004278 12 C 0.000788 -0.000372 -0.000499 -0.000029 0.004036 -0.004652 13 H 0.000193 0.000296 -0.001556 0.000376 0.002983 -0.003099 14 H -0.000068 -0.000398 -0.000243 0.000014 0.000804 -0.001532 15 H -0.000127 0.000149 0.000642 -0.000107 -0.002120 0.004042 16 C 0.000453 0.010451 -0.000734 0.001372 -0.005021 -0.000572 17 H -0.000804 0.001494 0.003235 -0.001350 -0.001151 0.003614 18 H 0.000604 0.000440 -0.000896 0.000357 -0.003260 -0.005677 19 H 0.000417 0.000574 -0.001321 0.000750 -0.001816 -0.001346 20 O 0.000826 -0.004936 -0.002988 0.001775 -0.204827 0.034641 7 8 9 10 11 12 1 H -0.004103 -0.000913 0.001185 0.000148 0.000003 0.000788 2 C 0.002686 -0.000472 -0.001803 -0.000164 0.000007 -0.000372 3 H 0.003919 0.001305 -0.002522 -0.000709 -0.000136 -0.000499 4 H -0.000451 -0.000317 0.000100 0.000107 0.000421 -0.000029 5 C -0.060021 -0.043273 0.034115 0.008902 0.002419 0.004036 6 C 0.022896 0.017509 -0.029912 -0.009851 -0.004278 -0.004652 7 H 0.026655 0.011204 -0.009320 -0.003125 -0.001628 -0.002529 8 H 0.011204 0.012358 -0.008635 -0.005646 -0.000905 -0.001046 9 C -0.009320 -0.008635 0.032067 0.010702 0.001544 0.002474 10 H -0.003125 -0.005646 0.010702 0.007481 0.000829 0.000112 11 H -0.001628 -0.000905 0.001544 0.000829 0.003146 0.001932 12 C -0.002529 -0.001046 0.002474 0.000112 0.001932 0.000467 13 H -0.002341 -0.000781 0.001917 0.000589 0.000730 -0.000244 14 H -0.000837 -0.000347 0.001238 0.000488 0.000321 0.000094 15 H 0.001198 0.000597 -0.002480 -0.000682 -0.001372 -0.000090 16 C -0.001019 -0.000466 0.000275 0.000179 0.000081 0.000592 17 H 0.002222 0.004090 -0.003201 -0.001232 -0.000825 -0.000351 18 H -0.001778 -0.004084 0.002512 0.000539 0.000244 0.000307 19 H -0.000575 -0.000548 0.000536 0.000086 0.000343 0.000115 20 O 0.031202 0.022130 -0.009276 -0.001643 -0.000030 -0.000231 13 14 15 16 17 18 1 H 0.000193 -0.000068 -0.000127 0.000453 -0.000804 0.000604 2 C 0.000296 -0.000398 0.000149 0.010451 0.001494 0.000440 3 H -0.001556 -0.000243 0.000642 -0.000734 0.003235 -0.000896 4 H 0.000376 0.000014 -0.000107 0.001372 -0.001350 0.000357 5 C 0.002983 0.000804 -0.002120 -0.005021 -0.001151 -0.003260 6 C -0.003099 -0.001532 0.004042 -0.000572 0.003614 -0.005677 7 H -0.002341 -0.000837 0.001198 -0.001019 0.002222 -0.001778 8 H -0.000781 -0.000347 0.000597 -0.000466 0.004090 -0.004084 9 C 0.001917 0.001238 -0.002480 0.000275 -0.003201 0.002512 10 H 0.000589 0.000488 -0.000682 0.000179 -0.001232 0.000539 11 H 0.000730 0.000321 -0.001372 0.000081 -0.000825 0.000244 12 C -0.000244 0.000094 -0.000090 0.000592 -0.000351 0.000307 13 H 0.003487 0.000264 -0.001960 0.000035 -0.000407 0.000086 14 H 0.000264 -0.000029 -0.000370 0.000180 -0.000148 0.000068 15 H -0.001960 -0.000370 0.003284 -0.000032 0.000326 -0.000078 16 C 0.000035 0.000180 -0.000032 0.029486 -0.007961 0.003900 17 H -0.000407 -0.000148 0.000326 -0.007961 0.015277 -0.007033 18 H 0.000086 0.000068 -0.000078 0.003900 -0.007033 0.009834 19 H 0.000075 0.000043 -0.000046 0.002371 -0.004468 0.002342 20 O -0.000346 -0.000266 0.000221 -0.001381 -0.003873 0.002411 19 20 1 H 0.000417 0.000826 2 C 0.000574 -0.004936 3 H -0.001321 -0.002988 4 H 0.000750 0.001775 5 C -0.001816 -0.204827 6 C -0.001346 0.034641 7 H -0.000575 0.031202 8 H -0.000548 0.022130 9 C 0.000536 -0.009276 10 H 0.000086 -0.001643 11 H 0.000343 -0.000030 12 C 0.000115 -0.000231 13 H 0.000075 -0.000346 14 H 0.000043 -0.000266 15 H -0.000046 0.000221 16 C 0.002371 -0.001381 17 H -0.004468 -0.003873 18 H 0.002342 0.002411 19 H 0.001479 0.002333 20 O 0.002333 1.062380 Mulliken charges and spin densities: 1 2 1 H 0.291992 -0.000130 2 C -1.230758 0.016576 3 H 0.331871 -0.002587 4 H 0.212520 -0.000246 5 C 2.079020 -0.138691 6 C -0.660566 0.116203 7 H 0.308279 0.014255 8 H 0.220683 0.001760 9 C -0.377787 0.021516 10 H 0.282280 0.007110 11 H 0.190182 0.002847 12 C -0.956737 0.000875 13 H 0.345659 0.000296 14 H 0.202997 -0.000725 15 H 0.225505 0.000994 16 C -1.325854 0.032187 17 H 0.320403 -0.002546 18 H 0.269607 0.000840 19 H 0.231394 0.001342 20 O -0.960689 0.928122 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.394375 0.013614 5 C 2.079020 -0.138691 6 C -0.131604 0.132219 9 C 0.094676 0.031473 12 C -0.182576 0.001440 16 C -0.504451 0.031823 20 O -0.960689 0.928122 Electronic spatial extent (au): = 932.6845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7009 Y= -0.3830 Z= -1.5262 Tot= 2.3171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3431 YY= -45.2528 ZZ= -47.5757 XY= 0.2784 XZ= -3.9204 YZ= -0.6635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2859 YY= 1.8044 ZZ= -0.5185 XY= 0.2784 XZ= -3.9204 YZ= -0.6635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6437 YYY= -1.4102 ZZZ= 1.5320 XYY= 2.5628 XXY= -0.6043 XXZ= -6.9618 XZZ= -4.2313 YZZ= -0.5221 YYZ= 2.2946 XYZ= -1.2573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.4081 YYYY= -275.1737 ZZZZ= -221.3803 XXXY= 10.2414 XXXZ= -7.7941 YYYX= 1.9543 YYYZ= -1.8362 ZZZX= 0.8329 ZZZY= 0.6720 XXYY= -173.4830 XXZZ= -170.6463 YYZZ= -85.1307 XXYZ= -2.3379 YYXZ= 0.8243 ZZXY= -0.2633 N-N= 3.262906624283D+02 E-N=-1.376842804155D+03 KE= 3.094578004593D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.61247 -0.21855 -0.20430 2 C(13) 0.00815 9.16017 3.26858 3.05550 3 H(1) 0.00001 0.02326 0.00830 0.00776 4 H(1) -0.00033 -1.48346 -0.52934 -0.49483 5 C(13) -0.02933 -32.96996 -11.76450 -10.99760 6 C(13) 0.06841 76.91039 27.44354 25.65454 7 H(1) -0.00127 -5.67184 -2.02385 -1.89192 8 H(1) -0.00170 -7.60282 -2.71287 -2.53603 9 C(13) 0.00987 11.09430 3.95872 3.70066 10 H(1) 0.00240 10.72886 3.82832 3.57876 11 H(1) 0.00002 0.07212 0.02573 0.02406 12 C(13) -0.00060 -0.66970 -0.23897 -0.22339 13 H(1) 0.00010 0.43953 0.15683 0.14661 14 H(1) -0.00001 -0.04060 -0.01449 -0.01354 15 H(1) 0.00048 2.13753 0.76272 0.71300 16 C(13) 0.01540 17.31716 6.17919 5.77638 17 H(1) 0.00053 2.37785 0.84848 0.79317 18 H(1) -0.00033 -1.46658 -0.52331 -0.48920 19 H(1) -0.00054 -2.43345 -0.86832 -0.81171 20 O(17) 0.03115 -18.88445 -6.73844 -6.29918 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000438 0.005626 -0.005188 2 Atom -0.008419 0.009778 -0.001359 3 Atom -0.000876 -0.001629 0.002505 4 Atom -0.005864 0.002918 0.002946 5 Atom 0.018792 -0.036104 0.017312 6 Atom 0.093236 -0.026011 -0.067224 7 Atom 0.014906 -0.014788 -0.000118 8 Atom -0.000979 0.012848 -0.011870 9 Atom 0.027249 -0.018065 -0.009184 10 Atom 0.001817 0.000963 -0.002780 11 Atom 0.000153 -0.004319 0.004166 12 Atom 0.003912 -0.001726 -0.002186 13 Atom 0.002405 -0.000716 -0.001689 14 Atom 0.003223 -0.001486 -0.001737 15 Atom 0.001876 -0.000983 -0.000893 16 Atom -0.021253 -0.000832 0.022085 17 Atom -0.002203 -0.003780 0.005983 18 Atom -0.007070 0.006974 0.000097 19 Atom -0.003696 -0.006675 0.010371 20 Atom 1.245618 -1.134799 -0.110819 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008569 0.002939 -0.004011 2 Atom -0.014207 0.012305 -0.018980 3 Atom -0.001994 0.004910 -0.003826 4 Atom -0.000774 0.001559 -0.010600 5 Atom 0.020504 0.001846 -0.010511 6 Atom 0.092321 -0.036741 -0.019177 7 Atom 0.000105 -0.012344 0.004648 8 Atom 0.011230 0.001379 -0.005834 9 Atom 0.012828 0.022056 0.006181 10 Atom 0.003374 0.001883 -0.000766 11 Atom 0.001756 0.004188 0.001742 12 Atom -0.001759 0.001979 -0.000562 13 Atom -0.002075 0.001677 -0.000790 14 Atom -0.000963 -0.000328 0.000320 15 Atom -0.000378 0.001167 -0.000071 16 Atom -0.006280 -0.006667 0.032712 17 Atom 0.000647 0.003132 0.004238 18 Atom -0.001800 -0.000744 0.009360 19 Atom -0.000425 -0.006163 0.005029 20 Atom 1.350217 -2.198467 -0.996235 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -3.524 -1.258 -1.176 -0.6101 -0.1739 0.7730 1 H(1) Bbb -0.0064 -3.433 -1.225 -1.145 0.5627 0.5918 0.5772 Bcc 0.0130 6.958 2.483 2.321 -0.5578 0.7871 -0.2632 Baa -0.0177 -2.374 -0.847 -0.792 0.7909 -0.0136 -0.6117 2 C(13) Bbb -0.0149 -1.997 -0.712 -0.666 0.4485 0.6929 0.5645 Bcc 0.0326 4.371 1.560 1.458 -0.4162 0.7209 -0.5542 Baa -0.0047 -2.482 -0.886 -0.828 -0.6348 0.4102 0.6548 3 H(1) Bbb -0.0033 -1.746 -0.623 -0.582 0.5773 0.8150 0.0492 Bcc 0.0079 4.228 1.509 1.410 0.5135 -0.4093 0.7542 Baa -0.0078 -4.180 -1.492 -1.394 -0.2876 0.6618 0.6923 4 H(1) Bbb -0.0058 -3.114 -1.111 -1.039 0.9540 0.2615 0.1463 Bcc 0.0137 7.294 2.603 2.433 0.0842 -0.7026 0.7066 Baa -0.0447 -6.000 -2.141 -2.001 -0.3073 0.9367 0.1679 5 C(13) Bbb 0.0188 2.518 0.898 0.840 0.2602 -0.0870 0.9616 Bcc 0.0260 3.483 1.243 1.162 0.9153 0.3392 -0.2170 Baa -0.0766 -10.282 -3.669 -3.430 -0.5022 0.7589 -0.4146 6 C(13) Bbb -0.0747 -10.030 -3.579 -3.346 -0.0533 0.4514 0.8907 Bcc 0.1514 20.312 7.248 6.775 0.8631 0.4694 -0.1863 Baa -0.0167 -8.892 -3.173 -2.966 -0.1467 0.9184 -0.3674 7 H(1) Bbb -0.0053 -2.834 -1.011 -0.945 0.4781 0.3910 0.7864 Bcc 0.0220 11.725 4.184 3.911 0.8659 -0.0603 -0.4965 Baa -0.0147 -7.822 -2.791 -2.609 -0.3603 0.3320 0.8718 8 H(1) Bbb -0.0051 -2.717 -0.969 -0.906 0.8091 -0.3539 0.4692 Bcc 0.0198 10.539 3.761 3.515 0.4643 0.8744 -0.1411 Baa -0.0215 -2.885 -1.030 -0.962 -0.1844 0.9703 -0.1567 9 C(13) Bbb -0.0196 -2.626 -0.937 -0.876 -0.4391 0.0613 0.8964 Bcc 0.0411 5.511 1.966 1.838 0.8793 0.2341 0.4147 Baa -0.0043 -2.300 -0.821 -0.767 -0.4674 0.4126 0.7818 10 H(1) Bbb -0.0006 -0.317 -0.113 -0.106 -0.4419 0.6569 -0.6109 Bcc 0.0049 2.617 0.934 0.873 0.7657 0.6310 0.1247 Baa -0.0049 -2.636 -0.941 -0.879 -0.2884 0.9562 -0.0503 11 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.7964 0.2104 -0.5669 Bcc 0.0073 3.897 1.391 1.300 0.5315 0.2035 0.8222 Baa -0.0028 -0.372 -0.133 -0.124 -0.2669 0.0671 0.9614 12 C(13) Bbb -0.0022 -0.299 -0.107 -0.100 0.2728 0.9620 0.0086 Bcc 0.0050 0.672 0.240 0.224 0.9243 -0.2646 0.2751 Baa -0.0023 -1.222 -0.436 -0.408 -0.3079 0.0700 0.9489 13 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 0.4229 0.9034 0.0706 Bcc 0.0040 2.156 0.769 0.719 0.8523 -0.4230 0.3077 Baa -0.0020 -1.054 -0.376 -0.351 -0.0701 -0.6392 0.7659 14 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.1973 0.7437 0.6387 Bcc 0.0034 1.836 0.655 0.612 0.9778 -0.1959 -0.0740 Baa -0.0013 -0.710 -0.253 -0.237 -0.3557 -0.1998 0.9130 15 H(1) Bbb -0.0010 -0.541 -0.193 -0.180 0.0358 0.9733 0.2269 Bcc 0.0023 1.251 0.447 0.417 0.9339 -0.1134 0.3390 Baa -0.0247 -3.319 -1.184 -1.107 0.4808 0.7494 -0.4552 16 C(13) Bbb -0.0218 -2.922 -1.042 -0.975 0.8667 -0.3277 0.3761 Bcc 0.0465 6.240 2.227 2.081 -0.1327 0.5754 0.8071 Baa -0.0055 -2.913 -1.039 -0.972 0.1928 0.9018 -0.3868 17 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.9394 -0.2836 -0.1928 Bcc 0.0085 4.535 1.618 1.513 0.2836 0.3261 0.9018 Baa -0.0074 -3.960 -1.413 -1.321 0.9167 0.2919 -0.2727 18 H(1) Bbb -0.0063 -3.340 -1.192 -1.114 0.3889 -0.4962 0.7762 Bcc 0.0137 7.300 2.605 2.435 -0.0913 0.8177 0.5684 Baa -0.0085 -4.553 -1.625 -1.519 -0.3695 0.8610 -0.3495 19 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.8696 0.4529 0.1965 Bcc 0.0138 7.386 2.636 2.464 -0.3275 0.2313 0.9161 Baa -1.7451 126.276 45.058 42.121 -0.2839 0.9397 0.1909 20 O(17) Bbb -1.7333 125.420 44.753 41.836 0.5896 0.0141 0.8076 Bcc 3.4784 -251.697 -89.812 -83.957 0.7561 0.3418 -0.5580 --------------------------------------------------------------------------------- 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 1 -0.001157901 -0.002725526 0.002217716 2 6 -0.000584318 -0.001115421 -0.000569051 3 1 -0.001910631 -0.000637931 -0.002859743 4 1 0.003078577 -0.002058720 -0.001115416 5 6 -0.000205239 -0.000756505 -0.003161763 6 6 -0.001118307 0.001459126 0.001779966 7 1 -0.000787034 -0.001377112 0.003233966 8 1 0.001108149 0.003206765 0.001543600 9 6 -0.000511719 -0.000400260 -0.001309070 10 1 -0.001881194 0.003991609 0.000911023 11 1 0.000572512 0.000748684 -0.003602676 12 6 -0.000454681 -0.000535700 0.000103417 13 1 0.000587504 -0.003452044 -0.000823895 14 1 -0.001804821 -0.000441195 0.003701855 15 1 -0.003544299 0.000470625 -0.002431975 16 6 0.000325121 0.000927346 -0.000884768 17 1 -0.001857170 0.000927414 -0.003193797 18 1 0.001241607 0.003512843 0.001058062 19 1 0.003394281 -0.001089496 -0.001474451 20 8 0.005509562 -0.000654501 0.006877001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006877001 RMS 0.002223519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009150004 RMS 0.002430494 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00306 Eigenvalues --- 0.03194 0.03209 0.03986 0.04669 0.04720 Eigenvalues --- 0.05348 0.05367 0.05409 0.05522 0.05618 Eigenvalues --- 0.05649 0.06154 0.07559 0.08665 0.08725 Eigenvalues --- 0.12469 0.12484 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18038 0.18513 0.21913 0.21980 Eigenvalues --- 0.24948 0.27846 0.28197 0.28475 0.28986 Eigenvalues --- 0.33881 0.33989 0.34004 0.34027 0.34072 Eigenvalues --- 0.34133 0.34147 0.34159 0.34191 0.34258 Eigenvalues --- 0.34270 0.34274 0.34288 0.49019 RFO step: Lambda=-2.13428962D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05522233 RMS(Int)= 0.00052877 Iteration 2 RMS(Cart)= 0.00075697 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06870 -0.00362 0.00000 -0.01049 -0.01049 2.05820 R2 2.07010 -0.00339 0.00000 -0.00986 -0.00986 2.06024 R3 2.07107 -0.00384 0.00000 -0.01119 -0.01119 2.05988 R4 2.91111 -0.00690 0.00000 -0.02406 -0.02406 2.88705 R5 2.99341 -0.00915 0.00000 -0.03637 -0.03637 2.95705 R6 2.91709 -0.00692 0.00000 -0.02437 -0.02437 2.89272 R7 2.60868 -0.00884 0.00000 -0.01795 -0.01795 2.59074 R8 2.07210 -0.00356 0.00000 -0.01037 -0.01037 2.06172 R9 2.06847 -0.00370 0.00000 -0.01073 -0.01073 2.05774 R10 2.92476 -0.00771 0.00000 -0.02748 -0.02748 2.89728 R11 2.07532 -0.00450 0.00000 -0.01321 -0.01321 2.06211 R12 2.07324 -0.00366 0.00000 -0.01070 -0.01070 2.06254 R13 2.90033 -0.00647 0.00000 -0.02215 -0.02215 2.87818 R14 2.06897 -0.00351 0.00000 -0.01018 -0.01018 2.05880 R15 2.07349 -0.00411 0.00000 -0.01201 -0.01201 2.06148 R16 2.07285 -0.00431 0.00000 -0.01260 -0.01260 2.06025 R17 2.07063 -0.00375 0.00000 -0.01090 -0.01090 2.05974 R18 2.06877 -0.00382 0.00000 -0.01109 -0.01109 2.05768 R19 2.07083 -0.00382 0.00000 -0.01113 -0.01113 2.05970 A1 1.90323 0.00064 0.00000 0.00131 0.00127 1.90451 A2 1.88644 0.00069 0.00000 0.00675 0.00675 1.89319 A3 1.93068 -0.00067 0.00000 -0.00431 -0.00433 1.92635 A4 1.88290 0.00063 0.00000 0.00417 0.00417 1.88707 A5 1.95014 -0.00105 0.00000 -0.00776 -0.00778 1.94236 A6 1.90877 -0.00014 0.00000 0.00054 0.00054 1.90931 A7 1.96092 -0.00115 0.00000 -0.01094 -0.01095 1.94997 A8 1.94995 0.00012 0.00000 -0.00196 -0.00202 1.94792 A9 1.93069 0.00041 0.00000 0.00584 0.00585 1.93654 A10 1.92635 0.00042 0.00000 -0.00141 -0.00147 1.92488 A11 1.76952 0.00027 0.00000 0.00404 0.00406 1.77358 A12 1.91858 -0.00004 0.00000 0.00533 0.00533 1.92390 A13 1.88203 0.00080 0.00000 -0.00269 -0.00281 1.87922 A14 1.85306 0.00142 0.00000 0.00917 0.00922 1.86228 A15 2.01505 -0.00366 0.00000 -0.01917 -0.01922 1.99583 A16 1.86556 -0.00026 0.00000 0.00828 0.00826 1.87382 A17 1.91498 0.00098 0.00000 -0.00013 -0.00028 1.91470 A18 1.92651 0.00093 0.00000 0.00657 0.00662 1.93313 A19 1.87411 0.00090 0.00000 0.00911 0.00917 1.88328 A20 1.93047 0.00040 0.00000 -0.00535 -0.00548 1.92500 A21 2.00186 -0.00236 0.00000 -0.01270 -0.01276 1.98910 A22 1.84079 -0.00017 0.00000 0.00602 0.00604 1.84683 A23 1.89124 0.00085 0.00000 0.00902 0.00907 1.90030 A24 1.91743 0.00058 0.00000 -0.00378 -0.00392 1.91351 A25 1.95921 -0.00098 0.00000 -0.00684 -0.00686 1.95235 A26 1.93423 -0.00050 0.00000 -0.00333 -0.00334 1.93089 A27 1.93186 -0.00003 0.00000 0.00087 0.00087 1.93273 A28 1.87819 0.00058 0.00000 0.00164 0.00162 1.87981 A29 1.87894 0.00058 0.00000 0.00401 0.00401 1.88295 A30 1.87828 0.00045 0.00000 0.00430 0.00431 1.88258 A31 1.94699 -0.00083 0.00000 -0.00597 -0.00598 1.94100 A32 1.92552 -0.00054 0.00000 -0.00304 -0.00305 1.92247 A33 1.91583 -0.00035 0.00000 -0.00166 -0.00167 1.91417 A34 1.90204 0.00063 0.00000 0.00288 0.00287 1.90491 A35 1.88268 0.00054 0.00000 0.00268 0.00267 1.88535 A36 1.88938 0.00064 0.00000 0.00562 0.00562 1.89499 D1 0.95373 -0.00020 0.00000 0.00003 0.00003 0.95376 D2 3.12982 -0.00043 0.00000 -0.01177 -0.01175 3.11807 D3 -1.00988 -0.00010 0.00000 -0.00211 -0.00209 -1.01197 D4 -1.17021 0.00018 0.00000 0.00672 0.00669 -1.16352 D5 1.00587 -0.00005 0.00000 -0.00508 -0.00508 1.00078 D6 -3.13383 0.00027 0.00000 0.00458 0.00457 -3.12926 D7 3.02952 0.00015 0.00000 0.00604 0.00602 3.03555 D8 -1.07758 -0.00008 0.00000 -0.00576 -0.00575 -1.08333 D9 1.06591 0.00024 0.00000 0.00390 0.00391 1.06982 D10 -1.18308 0.00026 0.00000 -0.00352 -0.00353 -1.18661 D11 3.10571 -0.00049 0.00000 -0.01621 -0.01621 3.08950 D12 0.96492 -0.00037 0.00000 -0.01909 -0.01904 0.94587 D13 2.91108 0.00064 0.00000 0.00833 0.00829 2.91937 D14 0.91668 -0.00011 0.00000 -0.00437 -0.00439 0.91229 D15 -1.22411 0.00000 0.00000 -0.00724 -0.00722 -1.23133 D16 0.87841 0.00038 0.00000 0.00073 0.00071 0.87911 D17 -1.11598 -0.00037 0.00000 -0.01196 -0.01197 -1.12796 D18 3.02640 -0.00026 0.00000 -0.01484 -0.01480 3.01160 D19 -1.05267 0.00055 0.00000 0.01073 0.01074 -1.04193 D20 3.11381 0.00069 0.00000 0.01318 0.01319 3.12700 D21 1.03315 0.00046 0.00000 0.00918 0.00919 1.04234 D22 1.14256 -0.00055 0.00000 -0.00612 -0.00612 1.13644 D23 -0.97414 -0.00041 0.00000 -0.00366 -0.00367 -0.97781 D24 -3.05480 -0.00064 0.00000 -0.00766 -0.00767 -3.06247 D25 3.08014 -0.00003 0.00000 0.00081 0.00081 3.08095 D26 0.96343 0.00011 0.00000 0.00326 0.00326 0.96669 D27 -1.11723 -0.00012 0.00000 -0.00074 -0.00073 -1.11796 D28 2.50227 0.00055 0.00000 0.04857 0.04855 2.55083 D29 0.50213 0.00004 0.00000 0.03911 0.03912 0.54125 D30 -1.67816 0.00077 0.00000 0.05852 0.05847 -1.61969 D31 -1.65046 -0.00027 0.00000 0.03108 0.03110 -1.61936 D32 2.63259 -0.00077 0.00000 0.02162 0.02166 2.65425 D33 0.45230 -0.00004 0.00000 0.04103 0.04101 0.49331 D34 0.40103 0.00056 0.00000 0.04505 0.04507 0.44610 D35 -1.59911 0.00005 0.00000 0.03560 0.03563 -1.56348 D36 2.50379 0.00078 0.00000 0.05500 0.05498 2.55877 D37 1.08088 -0.00047 0.00000 -0.01497 -0.01493 1.06594 D38 -1.01977 -0.00020 0.00000 -0.01009 -0.01007 -1.02984 D39 -3.10236 -0.00041 0.00000 -0.01388 -0.01386 -3.11622 D40 -3.10904 -0.00024 0.00000 -0.00504 -0.00504 -3.11408 D41 1.07350 0.00003 0.00000 -0.00016 -0.00018 1.07332 D42 -1.00909 -0.00019 0.00000 -0.00396 -0.00396 -1.01305 D43 -1.10625 0.00033 0.00000 0.00507 0.00506 -1.10119 D44 3.07629 0.00061 0.00000 0.00995 0.00993 3.08621 D45 0.99370 0.00039 0.00000 0.00616 0.00614 0.99984 Item Value Threshold Converged? Maximum Force 0.009150 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.235568 0.001800 NO RMS Displacement 0.055286 0.001200 NO Predicted change in Energy=-1.094405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097733 2.061483 -0.296459 2 6 0 -0.555533 1.443728 0.474941 3 1 0 0.129164 1.361092 1.319312 4 1 0 -1.462540 1.939346 0.821191 5 6 0 -0.911808 0.068446 -0.086954 6 6 0 0.327564 -0.629622 -0.739075 7 1 0 0.591655 -0.066038 -1.635147 8 1 0 -0.002419 -1.616086 -1.061132 9 6 0 1.548697 -0.738786 0.181546 10 1 0 2.065836 -1.669830 -0.056129 11 1 0 1.231474 -0.831880 1.221719 12 6 0 2.530086 0.418191 0.047343 13 1 0 2.069610 1.372301 0.301461 14 1 0 2.900966 0.490916 -0.975985 15 1 0 3.388029 0.274873 0.704617 16 6 0 -1.527776 -0.835646 0.983761 17 1 0 -0.840457 -0.985665 1.816294 18 1 0 -1.785767 -1.802734 0.554999 19 1 0 -2.435451 -0.375805 1.374476 20 8 0 -1.760404 0.181112 -1.157802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089155 0.000000 3 H 1.775598 1.090231 0.000000 4 H 1.768264 1.090041 1.765227 0.000000 5 C 2.163054 1.527762 2.175348 2.151348 0.000000 6 C 2.760223 2.559781 2.870411 3.498357 1.564802 7 H 2.606470 2.836883 3.313522 3.778211 2.162265 8 H 3.757436 3.468129 3.814108 4.279742 2.147944 9 C 3.283402 3.045856 2.778322 4.080330 2.603421 10 H 4.319894 4.104614 3.850847 5.123015 3.448031 11 H 3.527493 2.988221 2.456366 3.885593 2.667746 12 C 3.118340 3.279575 2.876003 4.342099 3.462223 13 H 2.351565 2.631838 2.191227 3.614934 3.277156 14 H 3.452627 3.867870 3.702496 4.936393 3.937778 15 H 4.042854 4.119546 3.489688 5.129531 4.376962 16 C 3.475247 2.529763 2.771949 2.780516 1.530761 17 H 3.781596 2.789689 2.587358 3.151651 2.176831 18 H 4.301931 3.472665 3.776365 3.765435 2.162689 19 H 3.767933 2.766578 3.097919 2.571498 2.157458 20 O 2.653711 2.389930 3.331504 2.663930 1.370958 6 7 8 9 10 6 C 0.000000 7 H 1.091016 0.000000 8 H 1.088908 1.756436 0.000000 9 C 1.533176 2.160763 2.172525 0.000000 10 H 2.137765 2.690475 2.300129 1.091221 0.000000 11 H 2.168566 3.026148 2.710882 1.091447 1.741039 12 C 2.562708 2.612043 3.432285 1.523067 2.141510 13 H 2.850462 2.829067 3.883352 2.177710 3.063078 14 H 2.816758 2.465281 3.588363 2.163487 2.492468 15 H 3.502686 3.662025 4.264825 2.164313 2.471599 16 C 2.540255 3.455859 2.667843 3.180820 3.832920 17 H 2.832128 3.848260 3.062567 2.905410 3.524286 18 H 2.741712 3.669467 2.413928 3.519958 3.902049 19 H 3.487947 4.279855 3.659253 4.174718 4.897215 20 O 2.278646 2.412700 2.515905 3.686491 4.390874 11 12 13 14 15 11 H 0.000000 12 C 2.151332 0.000000 13 H 2.531356 1.089468 0.000000 14 H 3.060538 1.090890 1.760642 0.000000 15 H 2.478513 1.090237 1.762133 1.763045 0.000000 16 C 2.769494 4.349164 4.275716 5.021366 5.047407 17 H 2.161034 4.057162 4.040199 4.896464 4.550262 18 H 3.238953 4.880247 5.000906 5.437849 5.577365 19 H 3.698335 5.200795 4.950031 5.895185 5.897882 20 O 3.954694 4.462834 4.268183 4.675190 5.475743 16 17 18 19 20 16 C 0.000000 17 H 1.089965 0.000000 18 H 1.088878 1.775409 0.000000 19 H 1.089948 1.763842 1.769112 0.000000 20 O 2.382059 3.324593 2.621064 2.679231 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.081852 2.061163 0.308995 2 6 0 0.539430 1.453042 -0.470151 3 1 0 -0.151373 1.368928 -1.309388 4 1 0 1.438512 1.960016 -0.820606 5 6 0 0.914150 0.077842 0.079819 6 6 0 -0.312699 -0.636894 0.737540 7 1 0 -0.575009 -0.081785 1.639407 8 1 0 0.029836 -1.622026 1.050437 9 6 0 -1.540258 -0.752462 -0.173706 10 1 0 -2.046028 -1.690193 0.062137 11 1 0 -1.230743 -0.835651 -1.217036 12 6 0 -2.532079 0.393654 -0.023903 13 1 0 -2.083335 1.353983 -0.275572 14 1 0 -2.895181 0.456041 1.002891 15 1 0 -3.393954 0.245908 -0.675024 16 6 0 1.530281 -0.813072 -1.001792 17 1 0 0.837632 -0.964666 -1.829609 18 1 0 1.801521 -1.780244 -0.581479 19 1 0 2.430022 -0.341579 -1.396948 20 8 0 1.770412 0.192181 1.144369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9680374 1.6953326 1.6255527 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.2677893574 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 = 330.2543280156 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.97D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003215 -0.003766 -0.005626 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647430168 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 -0.000273195 0.000231698 0.000223178 2 6 -0.001187358 0.001234372 0.000649031 3 1 -0.000972794 0.000329838 0.000046102 4 1 0.000083256 0.000061203 -0.000003302 5 6 -0.001211870 -0.000253577 -0.001742017 6 6 0.000101486 -0.000011210 -0.000130310 7 1 0.000294041 -0.000508801 -0.000370063 8 1 0.000085665 -0.000048262 -0.000070954 9 6 -0.000045190 0.000021239 -0.000123746 10 1 0.000150584 0.000194297 0.000067128 11 1 0.000271390 -0.000628658 -0.000050124 12 6 0.001422004 0.000319169 0.000221232 13 1 0.001500626 -0.000819647 -0.000465682 14 1 0.000155291 0.000082523 -0.000017254 15 1 0.000193093 0.000236510 -0.000160408 16 6 -0.000612734 -0.000157605 0.000432642 17 1 -0.000434506 -0.000090275 0.000067836 18 1 -0.000082063 -0.000070626 0.000187474 19 1 0.000019918 -0.000165712 0.000137393 20 8 0.000542354 0.000043521 0.001101845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742017 RMS 0.000549291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007036849 RMS 0.001324764 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.98D-04 DEPred=-1.09D-03 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8954D-01 Trust test= 5.46D-01 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00267 0.00306 Eigenvalues --- 0.03303 0.03474 0.04235 0.04722 0.04916 Eigenvalues --- 0.05399 0.05461 0.05472 0.05551 0.05640 Eigenvalues --- 0.05657 0.06114 0.07563 0.08525 0.08533 Eigenvalues --- 0.12330 0.12354 0.15894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16101 0.17828 0.18304 0.21038 0.21935 Eigenvalues --- 0.25911 0.27955 0.28350 0.28813 0.31624 Eigenvalues --- 0.33657 0.33904 0.33998 0.34014 0.34053 Eigenvalues --- 0.34105 0.34140 0.34156 0.34196 0.34235 Eigenvalues --- 0.34272 0.34283 0.37190 0.47690 RFO step: Lambda=-5.99164000D-04 EMin= 2.29493584D-03 Quartic linear search produced a step of -0.30737. Iteration 1 RMS(Cart)= 0.06993074 RMS(Int)= 0.00152381 Iteration 2 RMS(Cart)= 0.00221233 RMS(Int)= 0.00002685 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00014 0.00322 -0.00721 -0.00398 2.05422 R2 2.06024 -0.00060 0.00303 -0.00773 -0.00470 2.05554 R3 2.05988 -0.00004 0.00344 -0.00747 -0.00403 2.05585 R4 2.88705 0.00146 0.00740 -0.01235 -0.00496 2.88210 R5 2.95705 0.00425 0.01118 -0.01227 -0.00110 2.95595 R6 2.89272 0.00131 0.00749 -0.01289 -0.00540 2.88732 R7 2.59074 -0.00119 0.00552 -0.01348 -0.00797 2.58277 R8 2.06172 0.00011 0.00319 -0.00661 -0.00343 2.05830 R9 2.05774 0.00004 0.00330 -0.00700 -0.00370 2.05404 R10 2.89728 0.00263 0.00845 -0.01160 -0.00316 2.89412 R11 2.06211 -0.00011 0.00406 -0.00894 -0.00488 2.05723 R12 2.06254 -0.00007 0.00329 -0.00721 -0.00392 2.05862 R13 2.87818 0.00201 0.00681 -0.00983 -0.00302 2.87516 R14 2.05880 -0.00146 0.00313 -0.00968 -0.00655 2.05224 R15 2.06148 0.00007 0.00369 -0.00777 -0.00408 2.05740 R16 2.06025 0.00002 0.00387 -0.00826 -0.00439 2.05586 R17 2.05974 -0.00021 0.00335 -0.00762 -0.00427 2.05547 R18 2.05768 0.00001 0.00341 -0.00729 -0.00389 2.05379 R19 2.05970 -0.00004 0.00342 -0.00742 -0.00400 2.05571 A1 1.90451 -0.00006 -0.00039 0.00304 0.00266 1.90717 A2 1.89319 -0.00027 -0.00208 0.00259 0.00051 1.89370 A3 1.92635 0.00044 0.00133 -0.00004 0.00129 1.92764 A4 1.88707 -0.00041 -0.00128 -0.00083 -0.00212 1.88495 A5 1.94236 0.00043 0.00239 -0.00294 -0.00054 1.94182 A6 1.90931 -0.00016 -0.00017 -0.00169 -0.00185 1.90745 A7 1.94997 0.00341 0.00337 0.01228 0.01566 1.96564 A8 1.94792 -0.00152 0.00062 -0.00494 -0.00437 1.94356 A9 1.93654 -0.00064 -0.00180 -0.00276 -0.00458 1.93196 A10 1.92488 -0.00082 0.00045 0.00027 0.00072 1.92560 A11 1.77358 -0.00096 -0.00125 -0.00239 -0.00363 1.76995 A12 1.92390 0.00061 -0.00164 -0.00220 -0.00386 1.92004 A13 1.87922 -0.00105 0.00086 0.00620 0.00698 1.88619 A14 1.86228 -0.00298 -0.00283 -0.00948 -0.01225 1.85004 A15 1.99583 0.00704 0.00591 0.01210 0.01797 2.01380 A16 1.87382 0.00088 -0.00254 -0.00066 -0.00319 1.87063 A17 1.91470 -0.00214 0.00009 -0.00044 -0.00050 1.91419 A18 1.93313 -0.00202 -0.00203 -0.00820 -0.01018 1.92294 A19 1.88328 -0.00100 -0.00282 -0.00336 -0.00617 1.87711 A20 1.92500 -0.00100 0.00168 0.00140 0.00301 1.92800 A21 1.98910 0.00359 0.00392 0.00473 0.00861 1.99771 A22 1.84683 0.00037 -0.00186 -0.00063 -0.00246 1.84437 A23 1.90030 -0.00204 -0.00279 -0.00971 -0.01248 1.88783 A24 1.91351 -0.00019 0.00120 0.00677 0.00794 1.92145 A25 1.95235 0.00139 0.00211 0.00219 0.00430 1.95665 A26 1.93089 -0.00013 0.00103 -0.00326 -0.00223 1.92866 A27 1.93273 0.00017 -0.00027 0.00105 0.00077 1.93350 A28 1.87981 -0.00056 -0.00050 -0.00084 -0.00132 1.87848 A29 1.88295 -0.00070 -0.00123 0.00051 -0.00073 1.88222 A30 1.88258 -0.00026 -0.00132 0.00033 -0.00099 1.88159 A31 1.94100 0.00046 0.00184 -0.00197 -0.00012 1.94088 A32 1.92247 0.00019 0.00094 -0.00108 -0.00014 1.92234 A33 1.91417 0.00015 0.00051 -0.00066 -0.00015 1.91402 A34 1.90491 -0.00028 -0.00088 0.00108 0.00020 1.90511 A35 1.88535 -0.00034 -0.00082 0.00003 -0.00079 1.88457 A36 1.89499 -0.00021 -0.00173 0.00274 0.00102 1.89601 D1 0.95376 0.00015 -0.00001 -0.02837 -0.02838 0.92538 D2 3.11807 0.00048 0.00361 -0.02254 -0.01894 3.09913 D3 -1.01197 -0.00029 0.00064 -0.03095 -0.03030 -1.04227 D4 -1.16352 -0.00036 -0.00206 -0.03022 -0.03227 -1.19579 D5 1.00078 -0.00003 0.00156 -0.02439 -0.02283 0.97795 D6 -3.12926 -0.00080 -0.00141 -0.03280 -0.03419 3.11974 D7 3.03555 -0.00002 -0.00185 -0.02626 -0.02811 3.00743 D8 -1.08333 0.00032 0.00177 -0.02044 -0.01868 -1.10201 D9 1.06982 -0.00045 -0.00120 -0.02884 -0.03004 1.03978 D10 -1.18661 -0.00081 0.00109 -0.01747 -0.01642 -1.20303 D11 3.08950 0.00014 0.00498 -0.01502 -0.01002 3.07948 D12 0.94587 0.00032 0.00585 -0.00547 0.00044 0.94631 D13 2.91937 -0.00071 -0.00255 -0.02018 -0.02278 2.89658 D14 0.91229 0.00024 0.00135 -0.01772 -0.01639 0.89591 D15 -1.23133 0.00043 0.00222 -0.00818 -0.00593 -1.23726 D16 0.87911 -0.00057 -0.00022 -0.01653 -0.01679 0.86232 D17 -1.12796 0.00038 0.00368 -0.01408 -0.01039 -1.13835 D18 3.01160 0.00057 0.00455 -0.00453 0.00006 3.01167 D19 -1.04193 -0.00133 -0.00330 0.00141 -0.00188 -1.04382 D20 3.12700 -0.00141 -0.00405 0.00208 -0.00196 3.12504 D21 1.04234 -0.00137 -0.00283 -0.00022 -0.00304 1.03931 D22 1.13644 0.00139 0.00188 0.01396 0.01583 1.15227 D23 -0.97781 0.00130 0.00113 0.01463 0.01575 -0.96206 D24 -3.06247 0.00134 0.00236 0.01233 0.01467 -3.04779 D25 3.08095 0.00013 -0.00025 0.01005 0.00980 3.09075 D26 0.96669 0.00004 -0.00100 0.01073 0.00972 0.97642 D27 -1.11796 0.00008 0.00023 0.00843 0.00865 -1.10931 D28 2.55083 -0.00124 -0.01492 -0.07152 -0.08646 2.46437 D29 0.54125 -0.00059 -0.01203 -0.06963 -0.08167 0.45958 D30 -1.61969 -0.00222 -0.01797 -0.08320 -0.10119 -1.72087 D31 -1.61936 0.00067 -0.00956 -0.05545 -0.06501 -1.68437 D32 2.65425 0.00131 -0.00666 -0.05356 -0.06022 2.59403 D33 0.49331 -0.00032 -0.01261 -0.06713 -0.07974 0.41357 D34 0.44610 -0.00081 -0.01385 -0.06156 -0.07539 0.37070 D35 -1.56348 -0.00017 -0.01095 -0.05967 -0.07060 -1.63408 D36 2.55877 -0.00180 -0.01690 -0.07323 -0.09012 2.46865 D37 1.06594 0.00052 0.00459 0.00412 0.00873 1.07467 D38 -1.02984 0.00039 0.00309 0.00594 0.00906 -1.02078 D39 -3.11622 0.00068 0.00426 0.00696 0.01124 -3.10498 D40 -3.11408 0.00015 0.00155 -0.00402 -0.00247 -3.11655 D41 1.07332 0.00002 0.00005 -0.00220 -0.00213 1.07119 D42 -1.01305 0.00032 0.00122 -0.00118 0.00005 -1.01301 D43 -1.10119 -0.00064 -0.00156 -0.00647 -0.00805 -1.10924 D44 3.08621 -0.00077 -0.00305 -0.00465 -0.00772 3.07850 D45 0.99984 -0.00048 -0.00189 -0.00363 -0.00554 0.99430 Item Value Threshold Converged? Maximum Force 0.007037 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.255799 0.001800 NO RMS Displacement 0.069555 0.001200 NO Predicted change in Energy=-5.563249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140186 2.084068 -0.229234 2 6 0 -0.620477 1.450887 0.512435 3 1 0 0.020760 1.373267 1.387638 4 1 0 -1.551501 1.923097 0.818634 5 6 0 -0.922293 0.076409 -0.075584 6 6 0 0.337457 -0.593645 -0.716559 7 1 0 0.600628 -0.031440 -1.611562 8 1 0 0.019519 -1.581493 -1.039871 9 6 0 1.559359 -0.705632 0.199912 10 1 0 2.030008 -1.667418 0.003458 11 1 0 1.250689 -0.736840 1.244173 12 6 0 2.602119 0.383276 -0.004547 13 1 0 2.204973 1.373105 0.200172 14 1 0 2.962119 0.378459 -1.032025 15 1 0 3.457823 0.225796 0.648542 16 6 0 -1.543782 -0.850877 0.967670 17 1 0 -0.877229 -0.991926 1.815560 18 1 0 -1.765919 -1.817816 0.523978 19 1 0 -2.470290 -0.417049 1.337475 20 8 0 -1.750583 0.185165 -1.157291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087047 0.000000 3 H 1.773532 1.087745 0.000000 4 H 1.765148 1.087909 1.760137 0.000000 5 C 2.160092 1.525139 2.170762 2.146109 0.000000 6 C 2.763291 2.570636 2.897703 3.501281 1.564222 7 H 2.633441 2.863521 3.362238 3.789159 2.165675 8 H 3.757523 3.466205 3.824057 4.266649 2.136703 9 C 3.294700 3.082196 2.846016 4.119525 2.616503 10 H 4.340223 4.124070 3.898563 5.136488 3.429761 11 H 3.473181 2.970329 2.446602 3.886980 2.669267 12 C 3.234721 3.433975 3.095428 4.505689 3.538459 13 H 2.487897 2.843717 2.486134 3.846567 3.396654 14 H 3.630135 4.046042 3.936497 5.116992 4.011817 15 H 4.143590 4.260506 3.698156 5.291795 4.442083 16 C 3.466491 2.521477 2.751541 2.777985 1.527902 17 H 3.766452 2.780538 2.565861 3.153706 2.172509 18 H 4.293604 3.463609 3.757811 3.758620 2.158533 19 H 3.760259 2.755301 3.068074 2.567032 2.153260 20 O 2.657160 2.380583 3.320528 2.639001 1.366742 6 7 8 9 10 6 C 0.000000 7 H 1.089203 0.000000 8 H 1.086949 1.751337 0.000000 9 C 1.531504 2.157577 2.162245 0.000000 10 H 2.129822 2.706998 2.266712 1.088639 0.000000 11 H 2.167711 3.012539 2.728750 1.089373 1.735709 12 C 2.567105 2.600087 3.406175 1.521470 2.129018 13 H 2.862886 2.798044 3.878603 2.176687 3.051899 14 H 2.816621 2.465871 3.535585 2.158855 2.475211 15 H 3.503095 3.652096 4.235442 2.161711 2.457448 16 C 2.538080 3.452883 2.647250 3.200005 3.790569 17 H 2.836497 3.853798 3.050448 2.937558 3.491708 18 H 2.731614 3.654068 2.385217 3.521285 3.834400 19 H 3.483343 4.275049 3.634123 4.197071 4.857540 20 O 2.271717 2.404469 2.503623 3.686629 4.367181 11 12 13 14 15 11 H 0.000000 12 C 2.154141 0.000000 13 H 2.540170 1.086000 0.000000 14 H 3.058424 1.088730 1.755250 0.000000 15 H 2.480501 1.087914 1.756983 1.758787 0.000000 16 C 2.810432 4.433602 4.425868 5.080668 5.126121 17 H 2.218015 4.160509 4.207472 4.972654 4.651608 18 H 3.284375 4.919746 5.104391 5.440506 5.610646 19 H 3.735861 5.307624 5.133828 5.979835 6.002533 20 O 3.952817 4.507114 4.347451 4.718327 5.512729 16 17 18 19 20 16 C 0.000000 17 H 1.087706 0.000000 18 H 1.086821 1.772019 0.000000 19 H 1.087832 1.759799 1.766370 0.000000 20 O 2.373101 3.314534 2.615116 2.665427 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.140706 2.082328 0.223749 2 6 0 0.626380 1.446582 -0.512198 3 1 0 -0.009011 1.364937 -1.391290 4 1 0 1.559026 1.918329 -0.814143 5 6 0 0.925406 0.074713 0.083294 6 6 0 -0.338010 -0.593808 0.718630 7 1 0 -0.607523 -0.028246 1.609622 8 1 0 -0.021425 -1.580094 1.047982 9 6 0 -1.553754 -0.710462 -0.205417 10 1 0 -2.024922 -1.671841 -0.008222 11 1 0 -1.238181 -0.745590 -1.247489 12 6 0 -2.598704 0.378397 -0.012195 13 1 0 -2.201005 1.367726 -0.218254 14 1 0 -2.965467 0.377391 1.012899 15 1 0 -3.449959 0.217604 -0.670274 16 6 0 1.554497 -0.856224 -0.952121 17 1 0 0.893661 -1.001209 -1.803815 18 1 0 1.774473 -1.821199 -0.503108 19 1 0 2.483077 -0.423117 -1.317546 20 8 0 1.746458 0.188474 1.169992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0081018 1.6535766 1.5915991 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.4400406503 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 = 329.4267289554 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.93D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.007072 0.006883 0.005158 Ang= 1.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -311.647453150 A.U. after 18 cycles NFock= 18 Conv=0.47D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 0.000600701 0.001148299 -0.000707737 2 6 0.001363459 0.000468604 -0.000013912 3 1 0.001556875 0.000322745 0.001117307 4 1 -0.000972130 0.000680369 0.000396330 5 6 -0.000478571 0.000367846 -0.000458329 6 6 -0.000254398 -0.000506729 -0.000378135 7 1 0.000027704 0.000738228 -0.001051876 8 1 -0.000309219 -0.001043243 -0.001159671 9 6 0.000447709 -0.000566330 0.000298230 10 1 0.000605377 -0.001720673 0.000291304 11 1 -0.000071210 0.000106143 0.001450271 12 6 -0.000360914 -0.000151116 0.000218658 13 1 -0.001293059 0.002187740 0.000594938 14 1 0.000577801 0.000101733 -0.001366405 15 1 0.001225499 -0.000003572 0.000883624 16 6 -0.000073706 -0.000885084 0.000694036 17 1 0.000841615 -0.000440958 0.001264684 18 1 -0.000528904 -0.001320924 -0.000232878 19 1 -0.001180772 0.000383905 0.000575003 20 8 -0.001723860 0.000133017 -0.002415443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415443 RMS 0.000903850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586826 RMS 0.001079676 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-05 DEPred=-5.56D-04 R= 4.13D-02 Trust test= 4.13D-02 RLast= 2.63D-01 DXMaxT set to 2.45D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00306 0.00393 Eigenvalues --- 0.03219 0.03597 0.04414 0.04731 0.04972 Eigenvalues --- 0.05368 0.05465 0.05479 0.05584 0.05637 Eigenvalues --- 0.05674 0.06256 0.07613 0.08612 0.08711 Eigenvalues --- 0.12445 0.12577 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.16142 0.18406 0.18753 0.21912 0.24277 Eigenvalues --- 0.27744 0.28338 0.28683 0.30007 0.31662 Eigenvalues --- 0.33562 0.33904 0.33998 0.34015 0.34054 Eigenvalues --- 0.34113 0.34144 0.34160 0.34199 0.34240 Eigenvalues --- 0.34272 0.34288 0.37225 0.47304 RFO step: Lambda=-1.75752759D-04 EMin= 2.29976085D-03 Quartic linear search produced a step of -0.51128. Iteration 1 RMS(Cart)= 0.04863015 RMS(Int)= 0.00094167 Iteration 2 RMS(Cart)= 0.00133150 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05422 0.00142 0.00204 0.00168 0.00371 2.05794 R2 2.05554 0.00179 0.00240 0.00156 0.00397 2.05951 R3 2.05585 0.00124 0.00206 0.00165 0.00371 2.05956 R4 2.88210 0.00317 0.00253 0.00627 0.00880 2.89090 R5 2.95595 0.00094 0.00056 0.00837 0.00893 2.96488 R6 2.88732 0.00333 0.00276 0.00634 0.00910 2.89642 R7 2.58277 0.00297 0.00407 0.00200 0.00607 2.58884 R8 2.05830 0.00125 0.00175 0.00176 0.00352 2.06181 R9 2.05404 0.00138 0.00189 0.00182 0.00372 2.05775 R10 2.89412 0.00233 0.00161 0.00695 0.00856 2.90269 R11 2.05723 0.00173 0.00249 0.00214 0.00464 2.06187 R12 2.05862 0.00141 0.00200 0.00175 0.00376 2.06237 R13 2.87516 0.00158 0.00154 0.00499 0.00654 2.88170 R14 2.05224 0.00258 0.00335 0.00150 0.00485 2.05709 R15 2.05740 0.00148 0.00209 0.00202 0.00411 2.06151 R16 2.05586 0.00150 0.00224 0.00202 0.00426 2.06012 R17 2.05547 0.00156 0.00218 0.00177 0.00395 2.05942 R18 2.05379 0.00138 0.00199 0.00181 0.00380 2.05759 R19 2.05571 0.00135 0.00204 0.00175 0.00380 2.05950 A1 1.90717 -0.00059 -0.00136 -0.00058 -0.00194 1.90523 A2 1.89370 -0.00031 -0.00026 -0.00201 -0.00228 1.89142 A3 1.92764 0.00038 -0.00066 0.00194 0.00128 1.92892 A4 1.88495 -0.00012 0.00108 -0.00149 -0.00041 1.88454 A5 1.94182 0.00046 0.00028 0.00243 0.00270 1.94452 A6 1.90745 0.00014 0.00095 -0.00047 0.00048 1.90793 A7 1.96564 -0.00226 -0.00801 0.00364 -0.00437 1.96127 A8 1.94356 0.00112 0.00223 -0.00026 0.00200 1.94556 A9 1.93196 0.00031 0.00234 -0.00170 0.00065 1.93261 A10 1.92560 0.00048 -0.00037 0.00027 -0.00009 1.92551 A11 1.76995 0.00073 0.00185 -0.00080 0.00105 1.77100 A12 1.92004 -0.00044 0.00197 -0.00129 0.00070 1.92074 A13 1.88619 0.00039 -0.00357 0.00099 -0.00252 1.88368 A14 1.85004 0.00173 0.00626 -0.00263 0.00359 1.85363 A15 2.01380 -0.00359 -0.00919 0.00698 -0.00218 2.01162 A16 1.87063 -0.00074 0.00163 -0.00371 -0.00208 1.86855 A17 1.91419 0.00126 0.00026 -0.00017 0.00018 1.91437 A18 1.92294 0.00107 0.00521 -0.00222 0.00296 1.92590 A19 1.87711 0.00061 0.00315 -0.00135 0.00179 1.87890 A20 1.92800 0.00075 -0.00154 0.00160 0.00012 1.92812 A21 1.99771 -0.00173 -0.00440 0.00414 -0.00023 1.99748 A22 1.84437 -0.00044 0.00126 -0.00303 -0.00179 1.84258 A23 1.88783 0.00117 0.00638 -0.00293 0.00343 1.89126 A24 1.92145 -0.00023 -0.00406 0.00080 -0.00322 1.91823 A25 1.95665 -0.00070 -0.00220 0.00182 -0.00038 1.95627 A26 1.92866 0.00028 0.00114 0.00043 0.00157 1.93023 A27 1.93350 0.00037 -0.00040 0.00093 0.00054 1.93404 A28 1.87848 0.00015 0.00068 -0.00079 -0.00012 1.87837 A29 1.88222 0.00008 0.00038 -0.00134 -0.00096 1.88126 A30 1.88159 -0.00017 0.00051 -0.00125 -0.00075 1.88084 A31 1.94088 0.00022 0.00006 0.00173 0.00179 1.94267 A32 1.92234 0.00048 0.00007 0.00152 0.00159 1.92392 A33 1.91402 0.00013 0.00008 0.00049 0.00057 1.91459 A34 1.90511 -0.00035 -0.00010 -0.00108 -0.00118 1.90393 A35 1.88457 -0.00018 0.00040 -0.00126 -0.00086 1.88371 A36 1.89601 -0.00034 -0.00052 -0.00154 -0.00206 1.89395 D1 0.92538 0.00010 0.01451 0.02283 0.03734 0.96273 D2 3.09913 -0.00011 0.00968 0.02576 0.03544 3.13457 D3 -1.04227 0.00033 0.01549 0.02272 0.03821 -1.00406 D4 -1.19579 0.00027 0.01650 0.02059 0.03709 -1.15870 D5 0.97795 0.00006 0.01167 0.02352 0.03519 1.01315 D6 3.11974 0.00050 0.01748 0.02048 0.03796 -3.12549 D7 3.00743 0.00004 0.01437 0.02124 0.03562 3.04306 D8 -1.10201 -0.00017 0.00955 0.02417 0.03372 -1.06829 D9 1.03978 0.00027 0.01536 0.02113 0.03649 1.07627 D10 -1.20303 0.00047 0.00839 0.01876 0.02717 -1.17587 D11 3.07948 0.00030 0.00512 0.02386 0.02897 3.10845 D12 0.94631 -0.00007 -0.00022 0.02418 0.02392 0.97024 D13 2.89658 0.00031 0.01165 0.01618 0.02786 2.92444 D14 0.89591 0.00014 0.00838 0.02128 0.02967 0.92557 D15 -1.23726 -0.00023 0.00303 0.02160 0.02462 -1.21264 D16 0.86232 0.00024 0.00858 0.01795 0.02656 0.88888 D17 -1.13835 0.00006 0.00531 0.02305 0.02837 -1.10998 D18 3.01167 -0.00030 -0.00003 0.02338 0.02332 3.03499 D19 -1.04382 0.00084 0.00096 -0.01143 -0.01048 -1.05429 D20 3.12504 0.00080 0.00100 -0.01225 -0.01125 3.11378 D21 1.03931 0.00083 0.00155 -0.01160 -0.01005 1.02926 D22 1.15227 -0.00092 -0.00809 -0.00668 -0.01476 1.13750 D23 -0.96206 -0.00095 -0.00805 -0.00749 -0.01554 -0.97760 D24 -3.04779 -0.00092 -0.00750 -0.00684 -0.01434 -3.06213 D25 3.09075 -0.00002 -0.00501 -0.00818 -0.01319 3.07756 D26 0.97642 -0.00006 -0.00497 -0.00899 -0.01396 0.96245 D27 -1.10931 -0.00003 -0.00442 -0.00834 -0.01276 -1.12207 D28 2.46437 0.00068 0.04421 0.01513 0.05934 2.52371 D29 0.45958 0.00047 0.04176 0.01865 0.06041 0.51999 D30 -1.72087 0.00150 0.05173 0.01307 0.06482 -1.65605 D31 -1.68437 -0.00039 0.03324 0.02135 0.05459 -1.62979 D32 2.59403 -0.00060 0.03079 0.02487 0.05565 2.64968 D33 0.41357 0.00043 0.04077 0.01929 0.06006 0.47364 D34 0.37070 0.00010 0.03855 0.01538 0.05392 0.42462 D35 -1.63408 -0.00011 0.03610 0.01891 0.05499 -1.57909 D36 2.46865 0.00093 0.04608 0.01333 0.05940 2.52805 D37 1.07467 -0.00034 -0.00446 0.00328 -0.00120 1.07347 D38 -1.02078 -0.00026 -0.00463 0.00277 -0.00188 -1.02266 D39 -3.10498 -0.00046 -0.00575 0.00345 -0.00231 -3.10729 D40 -3.11655 0.00016 0.00126 0.00212 0.00339 -3.11316 D41 1.07119 0.00025 0.00109 0.00162 0.00271 1.07390 D42 -1.01301 0.00004 -0.00002 0.00230 0.00228 -1.01073 D43 -1.10924 0.00017 0.00412 -0.00269 0.00144 -1.10780 D44 3.07850 0.00025 0.00395 -0.00320 0.00076 3.07925 D45 0.99430 0.00005 0.00283 -0.00252 0.00033 0.99463 Item Value Threshold Converged? Maximum Force 0.003587 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.181774 0.001800 NO RMS Displacement 0.048957 0.001200 NO Predicted change in Energy=-2.159531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.164645 2.093372 -0.294352 2 6 0 -0.602309 1.461053 0.476732 3 1 0 0.083387 1.400737 1.321683 4 1 0 -1.523083 1.929767 0.823578 5 6 0 -0.920771 0.073903 -0.084229 6 6 0 0.333038 -0.609794 -0.733933 7 1 0 0.599198 -0.043178 -1.627535 8 1 0 0.004946 -1.593741 -1.065509 9 6 0 1.559077 -0.736460 0.182683 10 1 0 2.056957 -1.676839 -0.058746 11 1 0 1.248622 -0.828473 1.224902 12 6 0 2.572670 0.393974 0.040713 13 1 0 2.144903 1.361771 0.296363 14 1 0 2.938124 0.455064 -0.985339 15 1 0 3.432038 0.227561 0.690529 16 6 0 -1.529345 -0.838214 0.986706 17 1 0 -0.844636 -0.978803 1.822805 18 1 0 -1.773809 -1.809446 0.559507 19 1 0 -2.444281 -0.390285 1.374014 20 8 0 -1.766888 0.167426 -1.157596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089012 0.000000 3 H 1.775622 1.089844 0.000000 4 H 1.766886 1.089871 1.763158 0.000000 5 C 2.166594 1.529798 2.178397 2.152005 0.000000 6 C 2.783527 2.574683 2.886195 3.510042 1.568946 7 H 2.631668 2.852064 3.323979 3.795331 2.169286 8 H 3.770709 3.475490 3.830371 4.280027 2.144970 9 C 3.347645 3.096307 2.835947 4.125436 2.622513 10 H 4.382409 4.147866 3.907945 5.157789 3.454360 11 H 3.583662 3.037702 2.517244 3.930814 2.689679 12 C 3.239308 3.377760 2.975061 4.443729 3.510297 13 H 2.493631 2.754916 2.302748 3.748959 3.346910 14 H 3.576128 3.960345 3.790274 5.034809 3.980999 15 H 4.169817 4.224118 3.603909 5.241033 4.423890 16 C 3.478176 2.531027 2.779572 2.772791 1.532717 17 H 3.792493 2.797058 2.602799 3.149369 2.179626 18 H 4.307025 3.474971 3.786207 3.756902 2.165427 19 H 3.761481 2.761418 3.098323 2.556214 2.159405 20 O 2.649838 2.387623 3.330376 2.662769 1.369955 6 7 8 9 10 6 C 0.000000 7 H 1.091063 0.000000 8 H 1.088916 1.753070 0.000000 9 C 1.536035 2.163076 2.169848 0.000000 10 H 2.136904 2.693512 2.287188 1.091094 0.000000 11 H 2.173281 3.028999 2.716312 1.091361 1.738068 12 C 2.573632 2.620829 3.430444 1.524928 2.136380 13 H 2.869048 2.839800 3.894761 2.181441 3.060553 14 H 2.825527 2.476133 3.578766 2.164665 2.485969 15 H 3.511988 3.670382 4.259786 2.166847 2.465563 16 C 2.545828 3.463673 2.671414 3.192986 3.828553 17 H 2.839013 3.855502 3.072832 2.920028 3.527992 18 H 2.747900 3.678861 2.418920 3.521566 3.882600 19 H 3.493584 4.288653 3.660368 4.191180 4.895831 20 O 2.278870 2.421479 2.499917 3.698027 4.385268 11 12 13 14 15 11 H 0.000000 12 C 2.156336 0.000000 13 H 2.542178 1.088564 0.000000 14 H 3.063829 1.090904 1.758999 0.000000 15 H 2.483559 1.090169 1.760260 1.761886 0.000000 16 C 2.788178 4.386310 4.337811 5.051714 5.083200 17 H 2.182159 4.091253 4.092145 4.924523 4.585554 18 H 3.246559 4.900621 5.047986 5.451318 5.591726 19 H 3.721798 5.250005 5.029080 5.937294 5.948110 20 O 3.970065 4.507664 4.340803 4.716943 5.517972 16 17 18 19 20 16 C 0.000000 17 H 1.089796 0.000000 18 H 1.088831 1.774613 0.000000 19 H 1.089842 1.762564 1.768325 0.000000 20 O 2.380287 3.323730 2.618494 2.679357 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.168583 2.092326 0.306617 2 6 0 0.602580 1.464406 -0.470114 3 1 0 -0.086837 1.409398 -1.312396 4 1 0 1.522038 1.934776 -0.818205 5 6 0 0.922865 0.073816 0.081211 6 6 0 -0.328397 -0.613187 0.732335 7 1 0 -0.590385 -0.051768 1.630439 8 1 0 0.000698 -1.599224 1.056629 9 6 0 -1.558495 -0.733888 -0.179636 10 1 0 -2.055739 -1.675470 0.058390 11 1 0 -1.252648 -0.819849 -1.223732 12 6 0 -2.570944 0.396117 -0.026525 13 1 0 -2.143861 1.365231 -0.278303 14 1 0 -2.931874 0.451275 1.001463 15 1 0 -3.433224 0.233929 -0.673545 16 6 0 1.526331 -0.832191 -0.997771 17 1 0 0.837903 -0.967525 -1.831682 18 1 0 1.772221 -1.806045 -0.577415 19 1 0 2.439765 -0.382364 -1.386421 20 8 0 1.773716 0.160608 1.151396 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9635626 1.6651653 1.5978319 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.0318021739 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 = 329.0184537948 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.02D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007431 -0.005022 0.000524 Ang= -1.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647693276 A.U. after 17 cycles NFock= 17 Conv=0.92D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 0.000245437 -0.000073202 -0.000032000 2 6 0.000292020 -0.000115818 0.000122452 3 1 -0.000054176 -0.000023261 0.000165545 4 1 -0.000043274 0.000063312 -0.000025971 5 6 -0.000295225 -0.000054864 -0.000663129 6 6 0.000071070 0.000042664 0.000359219 7 1 -0.000017743 0.000120215 0.000005484 8 1 0.000070196 -0.000128837 -0.000087972 9 6 -0.000127730 0.000167424 -0.000231822 10 1 -0.000117215 -0.000172699 0.000016470 11 1 -0.000003446 0.000147397 0.000036669 12 6 -0.000107635 -0.000112149 -0.000047050 13 1 -0.000104336 0.000254228 -0.000007886 14 1 0.000014565 0.000024560 -0.000057766 15 1 -0.000001357 -0.000004769 0.000016251 16 6 0.000087269 -0.000087282 0.000155695 17 1 -0.000095377 0.000022858 0.000089438 18 1 0.000052787 -0.000066575 -0.000006622 19 1 -0.000038996 -0.000001095 -0.000025296 20 8 0.000173166 -0.000002107 0.000218292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663129 RMS 0.000149621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552288 RMS 0.000154261 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.40D-04 DEPred=-2.16D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.1165D-01 6.7872D-01 Trust test= 1.11D+00 RLast= 2.26D-01 DXMaxT set to 4.12D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00271 0.00306 0.00454 Eigenvalues --- 0.03230 0.03580 0.04367 0.04731 0.04973 Eigenvalues --- 0.05369 0.05445 0.05461 0.05572 0.05631 Eigenvalues --- 0.05672 0.06224 0.07609 0.08632 0.08700 Eigenvalues --- 0.12441 0.12572 0.15978 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16147 0.18357 0.18723 0.21923 0.24478 Eigenvalues --- 0.27777 0.28326 0.28648 0.29588 0.32691 Eigenvalues --- 0.33896 0.33995 0.34012 0.34048 0.34059 Eigenvalues --- 0.34119 0.34149 0.34195 0.34237 0.34269 Eigenvalues --- 0.34282 0.34327 0.37607 0.47982 RFO step: Lambda=-5.90743157D-05 EMin= 2.28923947D-03 Quartic linear search produced a step of -0.11806. Iteration 1 RMS(Cart)= 0.02611050 RMS(Int)= 0.00024122 Iteration 2 RMS(Cart)= 0.00030618 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00008 -0.00044 0.00099 0.00055 2.05849 R2 2.05951 0.00010 -0.00047 0.00113 0.00066 2.06017 R3 2.05956 0.00005 -0.00044 0.00088 0.00044 2.06000 R4 2.89090 0.00005 -0.00104 0.00265 0.00161 2.89251 R5 2.96488 -0.00040 -0.00105 0.00103 -0.00003 2.96485 R6 2.89642 0.00023 -0.00107 0.00318 0.00211 2.89852 R7 2.58884 -0.00028 -0.00072 0.00074 0.00003 2.58887 R8 2.06181 0.00005 -0.00041 0.00090 0.00049 2.06230 R9 2.05775 0.00012 -0.00044 0.00109 0.00065 2.05841 R10 2.90269 -0.00055 -0.00101 0.00098 -0.00003 2.90265 R11 2.06187 0.00009 -0.00055 0.00123 0.00068 2.06255 R12 2.06237 0.00002 -0.00044 0.00089 0.00045 2.06282 R13 2.88170 -0.00001 -0.00077 0.00163 0.00086 2.88255 R14 2.05709 0.00026 -0.00057 0.00171 0.00114 2.05823 R15 2.06151 0.00006 -0.00048 0.00105 0.00057 2.06208 R16 2.06012 0.00001 -0.00050 0.00095 0.00045 2.06057 R17 2.05942 0.00001 -0.00047 0.00091 0.00044 2.05986 R18 2.05759 0.00005 -0.00045 0.00094 0.00049 2.05809 R19 2.05950 0.00002 -0.00045 0.00088 0.00043 2.05993 A1 1.90523 0.00001 0.00023 -0.00091 -0.00068 1.90455 A2 1.89142 0.00007 0.00027 0.00002 0.00028 1.89171 A3 1.92892 -0.00008 -0.00015 0.00025 0.00010 1.92902 A4 1.88454 -0.00004 0.00005 -0.00044 -0.00039 1.88415 A5 1.94452 -0.00003 -0.00032 0.00052 0.00020 1.94472 A6 1.90793 0.00007 -0.00006 0.00053 0.00047 1.90840 A7 1.96127 -0.00047 0.00052 -0.00399 -0.00348 1.95779 A8 1.94556 -0.00002 -0.00024 0.00008 -0.00015 1.94540 A9 1.93261 0.00024 -0.00008 0.00178 0.00171 1.93432 A10 1.92551 0.00035 0.00001 0.00067 0.00067 1.92618 A11 1.77100 -0.00001 -0.00012 0.00059 0.00047 1.77147 A12 1.92074 -0.00009 -0.00008 0.00099 0.00091 1.92165 A13 1.88368 0.00009 0.00030 -0.00187 -0.00158 1.88209 A14 1.85363 0.00017 -0.00042 0.00311 0.00269 1.85632 A15 2.01162 -0.00037 0.00026 -0.00184 -0.00159 2.01003 A16 1.86855 -0.00004 0.00025 -0.00053 -0.00028 1.86827 A17 1.91437 -0.00003 -0.00002 -0.00177 -0.00180 1.91257 A18 1.92590 0.00021 -0.00035 0.00302 0.00267 1.92857 A19 1.87890 0.00006 -0.00021 0.00123 0.00102 1.87992 A20 1.92812 0.00015 -0.00001 -0.00009 -0.00011 1.92801 A21 1.99748 -0.00045 0.00003 -0.00171 -0.00169 1.99579 A22 1.84258 -0.00006 0.00021 -0.00034 -0.00013 1.84245 A23 1.89126 0.00025 -0.00040 0.00263 0.00223 1.89348 A24 1.91823 0.00008 0.00038 -0.00147 -0.00109 1.91714 A25 1.95627 0.00003 0.00004 -0.00009 -0.00004 1.95623 A26 1.93023 0.00000 -0.00019 0.00030 0.00011 1.93034 A27 1.93404 -0.00001 -0.00006 0.00048 0.00042 1.93446 A28 1.87837 -0.00004 0.00001 -0.00044 -0.00043 1.87794 A29 1.88126 0.00001 0.00011 -0.00013 -0.00001 1.88124 A30 1.88084 0.00001 0.00009 -0.00016 -0.00007 1.88077 A31 1.94267 0.00014 -0.00021 0.00116 0.00095 1.94363 A32 1.92392 -0.00002 -0.00019 0.00060 0.00041 1.92433 A33 1.91459 -0.00004 -0.00007 -0.00009 -0.00015 1.91443 A34 1.90393 -0.00004 0.00014 -0.00045 -0.00031 1.90362 A35 1.88371 -0.00006 0.00010 -0.00070 -0.00060 1.88311 A36 1.89395 0.00002 0.00024 -0.00060 -0.00035 1.89360 D1 0.96273 -0.00022 -0.00441 -0.01639 -0.02080 0.94193 D2 3.13457 -0.00012 -0.00418 -0.01847 -0.02266 3.11191 D3 -1.00406 -0.00008 -0.00451 -0.01587 -0.02037 -1.02444 D4 -1.15870 -0.00016 -0.00438 -0.01576 -0.02014 -1.17884 D5 1.01315 -0.00006 -0.00416 -0.01785 -0.02200 0.99114 D6 -3.12549 -0.00002 -0.00448 -0.01524 -0.01972 3.13798 D7 3.04306 -0.00014 -0.00421 -0.01588 -0.02009 3.02297 D8 -1.06829 -0.00005 -0.00398 -0.01797 -0.02195 -1.09024 D9 1.07627 0.00000 -0.00431 -0.01536 -0.01967 1.05660 D10 -1.17587 -0.00008 -0.00321 -0.02561 -0.02882 -1.20468 D11 3.10845 -0.00015 -0.00342 -0.02564 -0.02906 3.07939 D12 0.97024 -0.00031 -0.00282 -0.03064 -0.03347 0.93677 D13 2.92444 0.00002 -0.00329 -0.02326 -0.02655 2.89789 D14 0.92557 -0.00005 -0.00350 -0.02330 -0.02680 0.89877 D15 -1.21264 -0.00020 -0.00291 -0.02830 -0.03120 -1.24385 D16 0.88888 -0.00002 -0.00314 -0.02498 -0.02812 0.86077 D17 -1.10998 -0.00009 -0.00335 -0.02502 -0.02836 -1.13835 D18 3.03499 -0.00024 -0.00275 -0.03002 -0.03277 3.00222 D19 -1.05429 0.00025 0.00124 0.01101 0.01224 -1.04205 D20 3.11378 0.00023 0.00133 0.01039 0.01172 3.12550 D21 1.02926 0.00024 0.00119 0.01081 0.01199 1.04125 D22 1.13750 -0.00011 0.00174 0.00636 0.00810 1.14561 D23 -0.97760 -0.00014 0.00183 0.00574 0.00758 -0.97002 D24 -3.06213 -0.00012 0.00169 0.00616 0.00786 -3.05427 D25 3.07756 0.00002 0.00156 0.00796 0.00952 3.08707 D26 0.96245 -0.00001 0.00165 0.00734 0.00899 0.97144 D27 -1.12207 0.00001 0.00151 0.00776 0.00927 -1.11281 D28 2.52371 0.00004 -0.00701 0.00062 -0.00639 2.51732 D29 0.51999 0.00000 -0.00713 0.00039 -0.00674 0.51325 D30 -1.65605 0.00012 -0.00765 0.00375 -0.00390 -1.65995 D31 -1.62979 -0.00013 -0.00644 -0.00455 -0.01100 -1.64078 D32 2.64968 -0.00017 -0.00657 -0.00479 -0.01135 2.63833 D33 0.47364 -0.00006 -0.00709 -0.00142 -0.00851 0.46512 D34 0.42462 -0.00008 -0.00637 -0.00447 -0.01084 0.41379 D35 -1.57909 -0.00012 -0.00649 -0.00470 -0.01119 -1.59028 D36 2.52805 0.00000 -0.00701 -0.00134 -0.00835 2.51970 D37 1.07347 -0.00004 0.00014 -0.00467 -0.00453 1.06894 D38 -1.02266 -0.00002 0.00022 -0.00426 -0.00403 -1.02669 D39 -3.10729 -0.00002 0.00027 -0.00456 -0.00429 -3.11157 D40 -3.11316 -0.00008 -0.00040 -0.00233 -0.00273 -3.11589 D41 1.07390 -0.00005 -0.00032 -0.00191 -0.00223 1.07167 D42 -1.01073 -0.00005 -0.00027 -0.00221 -0.00248 -1.01321 D43 -1.10780 0.00003 -0.00017 -0.00206 -0.00223 -1.11003 D44 3.07925 0.00006 -0.00009 -0.00165 -0.00174 3.07752 D45 0.99463 0.00006 -0.00004 -0.00195 -0.00199 0.99264 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.092139 0.001800 NO RMS Displacement 0.026123 0.001200 NO Predicted change in Energy=-3.803951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.115887 2.076929 -0.258400 2 6 0 -0.587822 1.449575 0.496773 3 1 0 0.073843 1.370318 1.359583 4 1 0 -1.507499 1.936042 0.822156 5 6 0 -0.920181 0.071829 -0.081363 6 6 0 0.332935 -0.617729 -0.726153 7 1 0 0.594577 -0.060296 -1.627148 8 1 0 0.008140 -1.607069 -1.045855 9 6 0 1.562443 -0.724641 0.188301 10 1 0 2.060524 -1.669994 -0.034168 11 1 0 1.255784 -0.794042 1.233637 12 6 0 2.572446 0.405843 0.018929 13 1 0 2.141487 1.378424 0.252701 14 1 0 2.936380 0.444737 -1.009061 15 1 0 3.433548 0.257585 0.671237 16 6 0 -1.548060 -0.844187 0.976616 17 1 0 -0.876339 -0.992947 1.822090 18 1 0 -1.791296 -1.812188 0.540805 19 1 0 -2.466487 -0.394113 1.353677 20 8 0 -1.755344 0.185319 -1.161381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089303 0.000000 3 H 1.775715 1.090194 0.000000 4 H 1.767494 1.090106 1.763382 0.000000 5 C 2.167638 1.530649 2.179560 2.153272 0.000000 6 C 2.771537 2.572370 2.893053 3.508021 1.568931 7 H 2.635519 2.861611 3.352370 3.795153 2.168271 8 H 3.769258 3.475334 3.828221 4.282554 2.147259 9 C 3.296229 3.073436 2.824302 4.111636 2.621165 10 H 4.338949 4.126421 3.890108 5.144665 3.452648 11 H 3.514275 2.995942 2.469271 3.906201 2.685848 12 C 3.177511 3.362292 2.995093 4.430874 3.509995 13 H 2.417617 2.741125 2.345294 3.735013 3.345534 14 H 3.541734 3.961974 3.829007 5.032437 3.984062 15 H 4.095452 4.197940 3.605497 5.220531 4.422202 16 C 3.479842 2.532518 2.771509 2.784812 1.533831 17 H 3.785613 2.793854 2.588779 3.158672 2.181469 18 H 4.309403 3.476979 3.778556 3.769473 2.166900 19 H 3.772288 2.768185 3.092981 2.575227 2.160441 20 O 2.661086 2.389754 3.332477 2.657231 1.369969 6 7 8 9 10 6 C 0.000000 7 H 1.091321 0.000000 8 H 1.089263 1.753373 0.000000 9 C 1.536017 2.161938 2.172022 0.000000 10 H 2.137912 2.697724 2.289050 1.091454 0.000000 11 H 2.173365 3.026495 2.722813 1.091597 1.738457 12 C 2.572598 2.615114 3.429467 1.525381 2.138688 13 H 2.865946 2.827840 3.892375 2.182274 3.062957 14 H 2.826093 2.474092 3.575730 2.165369 2.487896 15 H 3.511791 3.666522 4.261309 2.167724 2.469484 16 C 2.547322 3.461931 2.663483 3.211068 3.837385 17 H 2.845466 3.864024 3.063423 2.947696 3.539668 18 H 2.746684 3.668997 2.407807 3.543245 3.897093 19 H 3.494633 4.285658 3.654148 4.207092 4.903857 20 O 2.279302 2.408194 2.517117 3.695589 4.390176 11 12 13 14 15 11 H 0.000000 12 C 2.156118 0.000000 13 H 2.542895 1.089169 0.000000 14 H 3.064095 1.091203 1.759452 0.000000 15 H 2.482916 1.090405 1.760930 1.762272 0.000000 16 C 2.816045 4.411158 4.367701 5.070941 5.111123 17 H 2.220762 4.135471 4.146524 4.961772 4.632863 18 H 3.286538 4.922831 5.072454 5.463215 5.621385 19 H 3.745618 5.273740 5.058405 5.956272 5.975019 20 O 3.970158 4.491273 4.313748 4.701359 5.503482 16 17 18 19 20 16 C 0.000000 17 H 1.090030 0.000000 18 H 1.089092 1.774822 0.000000 19 H 1.090068 1.762551 1.768496 0.000000 20 O 2.381991 3.325967 2.624646 2.677122 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.105023 2.074992 0.271689 2 6 0 0.581690 1.455401 -0.486913 3 1 0 -0.078757 1.377056 -1.350740 4 1 0 1.498388 1.949913 -0.808554 5 6 0 0.922691 0.076369 0.083066 6 6 0 -0.326348 -0.625383 0.722589 7 1 0 -0.592380 -0.075212 1.626758 8 1 0 0.004726 -1.614493 1.036507 9 6 0 -1.554401 -0.734816 -0.193522 10 1 0 -2.046398 -1.684782 0.022752 11 1 0 -1.246465 -0.795793 -1.239008 12 6 0 -2.571987 0.387916 -0.018079 13 1 0 -2.147282 1.364734 -0.245544 14 1 0 -2.936982 0.418114 1.009827 15 1 0 -3.431576 0.237966 -0.671996 16 6 0 1.557445 -0.828990 -0.979972 17 1 0 0.887390 -0.977008 -1.826896 18 1 0 1.806730 -1.798012 -0.549885 19 1 0 2.473175 -0.370562 -1.353513 20 8 0 1.756234 0.188763 1.164449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9686586 1.6647425 1.5986604 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.0268872389 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 = 329.0135069181 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001457 0.002540 -0.003742 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647707663 A.U. after 18 cycles NFock= 18 Conv=0.43D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 -0.000169720 -0.000069211 0.000082921 2 6 -0.000160092 -0.000015062 -0.000015315 3 1 0.000049156 -0.000040787 -0.000145643 4 1 0.000066036 -0.000090175 -0.000073111 5 6 -0.000123370 -0.000029192 -0.000265801 6 6 0.000087831 0.000038789 0.000019169 7 1 -0.000016529 -0.000010052 0.000064553 8 1 0.000095670 0.000136126 0.000058983 9 6 -0.000153444 0.000027538 0.000003395 10 1 -0.000101908 0.000139447 0.000008274 11 1 -0.000101688 0.000029326 0.000002637 12 6 -0.000027592 -0.000072759 -0.000036614 13 1 0.000034410 -0.000220673 0.000017262 14 1 -0.000063284 -0.000024034 0.000109767 15 1 -0.000124562 -0.000000390 -0.000072514 16 6 0.000080836 0.000084834 -0.000129735 17 1 0.000143617 0.000047982 -0.000146941 18 1 0.000036892 0.000140992 0.000004933 19 1 0.000097520 0.000012571 -0.000049330 20 8 0.000350222 -0.000085270 0.000563110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563110 RMS 0.000126331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664531 RMS 0.000161195 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-05 DEPred=-3.80D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.16D-01 DXMaxT set to 4.12D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00230 0.00297 0.00312 0.00656 Eigenvalues --- 0.03310 0.03725 0.04269 0.04731 0.04935 Eigenvalues --- 0.05370 0.05445 0.05453 0.05562 0.05632 Eigenvalues --- 0.05679 0.06254 0.07627 0.08622 0.08686 Eigenvalues --- 0.12455 0.12561 0.15977 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16155 Eigenvalues --- 0.16173 0.18645 0.19174 0.22260 0.24084 Eigenvalues --- 0.27609 0.27902 0.28442 0.29195 0.31848 Eigenvalues --- 0.33907 0.33968 0.33999 0.34051 0.34094 Eigenvalues --- 0.34141 0.34164 0.34193 0.34221 0.34271 Eigenvalues --- 0.34284 0.34466 0.37868 0.48493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.97220736D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61589 0.38411 Iteration 1 RMS(Cart)= 0.01186645 RMS(Int)= 0.00003837 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00017 -0.00021 -0.00007 -0.00028 2.05820 R2 2.06017 -0.00008 -0.00025 0.00013 -0.00012 2.06004 R3 2.06000 -0.00012 -0.00017 -0.00003 -0.00020 2.05980 R4 2.89251 -0.00029 -0.00062 -0.00028 -0.00090 2.89161 R5 2.96485 -0.00039 0.00001 -0.00150 -0.00149 2.96336 R6 2.89852 -0.00054 -0.00081 -0.00051 -0.00132 2.89720 R7 2.58887 -0.00066 -0.00001 -0.00071 -0.00072 2.58814 R8 2.06230 -0.00006 -0.00019 0.00005 -0.00014 2.06216 R9 2.05841 -0.00017 -0.00025 -0.00004 -0.00029 2.05812 R10 2.90265 -0.00040 0.00001 -0.00136 -0.00134 2.90131 R11 2.06255 -0.00017 -0.00026 -0.00003 -0.00030 2.06225 R12 2.06282 0.00003 -0.00017 0.00018 0.00000 2.06282 R13 2.88255 -0.00036 -0.00033 -0.00062 -0.00095 2.88160 R14 2.05823 -0.00021 -0.00044 0.00019 -0.00025 2.05798 R15 2.06208 -0.00013 -0.00022 -0.00002 -0.00024 2.06183 R16 2.06057 -0.00014 -0.00017 -0.00010 -0.00027 2.06030 R17 2.05986 -0.00003 -0.00017 0.00008 -0.00009 2.05977 R18 2.05809 -0.00014 -0.00019 -0.00006 -0.00025 2.05784 R19 2.05993 -0.00009 -0.00016 -0.00002 -0.00018 2.05975 A1 1.90455 0.00003 0.00026 -0.00020 0.00006 1.90461 A2 1.89171 0.00000 -0.00011 0.00013 0.00002 1.89173 A3 1.92902 0.00000 -0.00004 -0.00026 -0.00030 1.92873 A4 1.88415 0.00010 0.00015 0.00048 0.00063 1.88477 A5 1.94472 -0.00005 -0.00008 -0.00020 -0.00028 1.94444 A6 1.90840 -0.00007 -0.00018 0.00007 -0.00011 1.90829 A7 1.95779 0.00025 0.00134 -0.00152 -0.00019 1.95760 A8 1.94540 0.00003 0.00006 -0.00030 -0.00024 1.94516 A9 1.93432 -0.00013 -0.00066 0.00097 0.00032 1.93464 A10 1.92618 -0.00035 -0.00026 -0.00100 -0.00125 1.92493 A11 1.77147 0.00011 -0.00018 0.00111 0.00093 1.77240 A12 1.92165 0.00010 -0.00035 0.00089 0.00054 1.92219 A13 1.88209 0.00014 0.00061 0.00013 0.00074 1.88283 A14 1.85632 0.00018 -0.00103 0.00126 0.00023 1.85654 A15 2.01003 -0.00049 0.00061 -0.00285 -0.00224 2.00779 A16 1.86827 -0.00006 0.00011 0.00058 0.00068 1.86895 A17 1.91257 0.00027 0.00069 0.00073 0.00143 1.91400 A18 1.92857 -0.00003 -0.00103 0.00037 -0.00066 1.92792 A19 1.87992 -0.00006 -0.00039 0.00030 -0.00009 1.87983 A20 1.92801 -0.00010 0.00004 -0.00058 -0.00053 1.92748 A21 1.99579 0.00013 0.00065 -0.00097 -0.00032 1.99547 A22 1.84245 0.00004 0.00005 0.00045 0.00050 1.84295 A23 1.89348 -0.00003 -0.00086 0.00138 0.00052 1.89400 A24 1.91714 0.00001 0.00042 -0.00041 0.00001 1.91715 A25 1.95623 -0.00009 0.00002 -0.00053 -0.00052 1.95571 A26 1.93034 -0.00001 -0.00004 0.00007 0.00003 1.93037 A27 1.93446 -0.00002 -0.00016 -0.00003 -0.00019 1.93427 A28 1.87794 0.00006 0.00016 0.00015 0.00031 1.87825 A29 1.88124 0.00004 0.00001 0.00014 0.00014 1.88138 A30 1.88077 0.00003 0.00003 0.00025 0.00027 1.88105 A31 1.94363 -0.00026 -0.00037 -0.00064 -0.00101 1.94262 A32 1.92433 -0.00002 -0.00016 -0.00006 -0.00022 1.92411 A33 1.91443 -0.00001 0.00006 -0.00004 0.00002 1.91445 A34 1.90362 0.00011 0.00012 0.00012 0.00024 1.90386 A35 1.88311 0.00014 0.00023 0.00035 0.00058 1.88369 A36 1.89360 0.00005 0.00014 0.00031 0.00044 1.89404 D1 0.94193 0.00021 0.00799 -0.00378 0.00421 0.94614 D2 3.11191 -0.00004 0.00870 -0.00647 0.00223 3.11414 D3 -1.02444 0.00001 0.00783 -0.00484 0.00299 -1.02145 D4 -1.17884 0.00021 0.00774 -0.00322 0.00452 -1.17432 D5 0.99114 -0.00004 0.00845 -0.00591 0.00254 0.99369 D6 3.13798 0.00001 0.00757 -0.00428 0.00330 3.14128 D7 3.02297 0.00016 0.00772 -0.00373 0.00399 3.02695 D8 -1.09024 -0.00009 0.00843 -0.00642 0.00201 -1.08822 D9 1.05660 -0.00004 0.00755 -0.00479 0.00277 1.05937 D10 -1.20468 0.00007 0.01107 0.00521 0.01628 -1.18840 D11 3.07939 -0.00002 0.01116 0.00388 0.01504 3.09443 D12 0.93677 0.00020 0.01285 0.00431 0.01717 0.95394 D13 2.89789 0.00011 0.01020 0.00748 0.01768 2.91557 D14 0.89877 0.00003 0.01029 0.00615 0.01644 0.91521 D15 -1.24385 0.00024 0.01199 0.00658 0.01857 -1.22528 D16 0.86077 0.00009 0.01080 0.00630 0.01710 0.87787 D17 -1.13835 0.00001 0.01090 0.00497 0.01586 -1.12249 D18 3.00222 0.00022 0.01259 0.00540 0.01799 3.02021 D19 -1.04205 -0.00010 -0.00470 0.00202 -0.00268 -1.04473 D20 3.12550 -0.00005 -0.00450 0.00234 -0.00216 3.12335 D21 1.04125 -0.00009 -0.00461 0.00203 -0.00258 1.03867 D22 1.14561 -0.00002 -0.00311 -0.00092 -0.00403 1.14157 D23 -0.97002 0.00003 -0.00291 -0.00060 -0.00351 -0.97354 D24 -3.05427 -0.00001 -0.00302 -0.00092 -0.00393 -3.05821 D25 3.08707 -0.00002 -0.00366 0.00035 -0.00331 3.08377 D26 0.97144 0.00003 -0.00345 0.00067 -0.00278 0.96866 D27 -1.11281 -0.00002 -0.00356 0.00035 -0.00321 -1.11601 D28 2.51732 -0.00008 0.00245 -0.01278 -0.01032 2.50700 D29 0.51325 -0.00005 0.00259 -0.01318 -0.01059 0.50266 D30 -1.65995 -0.00008 0.00150 -0.01143 -0.00993 -1.66988 D31 -1.64078 -0.00003 0.00422 -0.01406 -0.00984 -1.65063 D32 2.63833 0.00001 0.00436 -0.01447 -0.01011 2.62822 D33 0.46512 -0.00003 0.00327 -0.01272 -0.00945 0.45567 D34 0.41379 0.00004 0.00416 -0.01269 -0.00853 0.40526 D35 -1.59028 0.00008 0.00430 -0.01310 -0.00880 -1.59908 D36 2.51970 0.00004 0.00321 -0.01135 -0.00814 2.51156 D37 1.06894 0.00002 0.00174 -0.00045 0.00129 1.07023 D38 -1.02669 0.00001 0.00155 -0.00032 0.00123 -1.02547 D39 -3.11157 -0.00001 0.00165 -0.00066 0.00099 -3.11058 D40 -3.11589 0.00001 0.00105 0.00030 0.00134 -3.11454 D41 1.07167 -0.00001 0.00086 0.00042 0.00128 1.07295 D42 -1.01321 -0.00002 0.00095 0.00009 0.00104 -1.01217 D43 -1.11003 0.00005 0.00086 0.00138 0.00224 -1.10780 D44 3.07752 0.00003 0.00067 0.00150 0.00217 3.07969 D45 0.99264 0.00002 0.00076 0.00117 0.00193 0.99457 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.037372 0.001800 NO RMS Displacement 0.011872 0.001200 NO Predicted change in Energy=-1.348993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.134302 2.082939 -0.270756 2 6 0 -0.595163 1.453744 0.489490 3 1 0 0.074285 1.380938 1.346763 4 1 0 -1.515887 1.933695 0.821170 5 6 0 -0.921481 0.072816 -0.083209 6 6 0 0.332565 -0.610296 -0.731127 7 1 0 0.597624 -0.044289 -1.625666 8 1 0 0.008878 -1.596554 -1.060795 9 6 0 1.556679 -0.726660 0.188205 10 1 0 2.049719 -1.674540 -0.033979 11 1 0 1.244331 -0.795934 1.231866 12 6 0 2.573587 0.397957 0.025762 13 1 0 2.147145 1.372001 0.261115 14 1 0 2.941276 0.437780 -1.000720 15 1 0 3.431224 0.242634 0.680746 16 6 0 -1.536286 -0.844277 0.980490 17 1 0 -0.856562 -0.987794 1.820396 18 1 0 -1.777519 -1.814109 0.547976 19 1 0 -2.453939 -0.398277 1.363943 20 8 0 -1.762980 0.177623 -1.158693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089153 0.000000 3 H 1.775580 1.090129 0.000000 4 H 1.767301 1.089999 1.763643 0.000000 5 C 2.166892 1.530173 2.178889 2.152694 0.000000 6 C 2.771899 2.571157 2.889524 3.506892 1.568143 7 H 2.626138 2.853196 3.337738 3.790298 2.168079 8 H 3.766077 3.474560 3.829631 4.281280 2.146634 9 C 3.311180 3.078207 2.825193 4.113247 2.618035 10 H 4.352547 4.129840 3.891623 5.144335 3.447275 11 H 3.527948 2.999319 2.474061 3.903633 2.678600 12 C 3.203084 3.372047 2.992959 4.440153 3.511850 13 H 2.448126 2.753015 2.339970 3.747928 3.350061 14 H 3.563507 3.969800 3.823592 5.042157 3.986969 15 H 4.123719 4.208938 3.606709 5.230040 4.422501 16 C 3.478472 2.531342 2.771223 2.782612 1.533134 17 H 3.784703 2.792982 2.588763 3.157255 2.180096 18 H 4.307838 3.475665 3.778302 3.766846 2.166029 19 H 3.769535 2.765809 3.091573 2.571505 2.159770 20 O 2.659183 2.389306 3.331789 2.657950 1.369587 6 7 8 9 10 6 C 0.000000 7 H 1.091247 0.000000 8 H 1.089109 1.753632 0.000000 9 C 1.535307 2.162301 2.170807 0.000000 10 H 2.137112 2.701808 2.285928 1.091297 0.000000 11 H 2.172355 3.024681 2.724635 1.091599 1.738667 12 C 2.571310 2.612896 3.425845 1.524879 2.138516 13 H 2.864742 2.822558 3.889981 2.181363 3.062349 14 H 2.824273 2.472985 3.569465 2.164850 2.488244 15 H 3.510351 3.664853 4.257702 2.167037 2.468794 16 C 2.544992 3.462023 2.668389 3.194993 3.818104 17 H 2.840211 3.857487 3.069339 2.925059 3.515224 18 H 2.745492 3.674001 2.413854 3.525458 3.873745 19 H 3.492689 4.286620 3.657963 4.192285 4.885281 20 O 2.279240 2.416560 2.509336 3.694861 4.385449 11 12 13 14 15 11 H 0.000000 12 C 2.155687 0.000000 13 H 2.541136 1.089038 0.000000 14 H 3.063676 1.091075 1.759443 0.000000 15 H 2.482913 1.090262 1.760801 1.762231 0.000000 16 C 2.792375 4.398375 4.358560 5.061366 5.093857 17 H 2.190190 4.111805 4.125802 4.941106 4.604114 18 H 3.261283 4.908978 5.063257 5.453118 5.601680 19 H 3.721933 5.263149 5.051741 5.949704 5.959251 20 O 3.963144 4.500810 4.327987 4.714092 5.510673 16 17 18 19 20 16 C 0.000000 17 H 1.089983 0.000000 18 H 1.088962 1.774827 0.000000 19 H 1.089972 1.762808 1.768595 0.000000 20 O 2.381548 3.324869 2.622961 2.678204 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.128925 2.082734 0.273852 2 6 0 0.591000 1.456263 -0.487905 3 1 0 -0.079436 1.382103 -1.344291 4 1 0 1.509444 1.940072 -0.820298 5 6 0 0.923290 0.075801 0.082479 6 6 0 -0.327254 -0.612825 0.731329 7 1 0 -0.593096 -0.048991 1.627008 8 1 0 0.000581 -1.598308 1.059211 9 6 0 -1.552280 -0.732523 -0.186358 10 1 0 -2.041467 -1.682522 0.035289 11 1 0 -1.241215 -0.799253 -1.230569 12 6 0 -2.573119 0.388091 -0.020928 13 1 0 -2.150646 1.364024 -0.255613 14 1 0 -2.939441 0.425188 1.006144 15 1 0 -3.431137 0.230447 -0.674859 16 6 0 1.539930 -0.837591 -0.983340 17 1 0 0.859508 -0.982523 -1.822436 18 1 0 1.785402 -1.807092 -0.552469 19 1 0 2.455354 -0.387676 -1.367546 20 8 0 1.765977 0.182312 1.156864 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9706562 1.6656024 1.5996938 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1390362698 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 = 329.1256601719 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001919 -0.001282 0.001607 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647719919 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 -0.000024175 -0.000001638 0.000023632 2 6 -0.000011257 0.000070451 -0.000019705 3 1 0.000004251 -0.000009075 -0.000068235 4 1 0.000046546 -0.000025679 -0.000009012 5 6 -0.000246289 -0.000076586 -0.000253306 6 6 -0.000008881 0.000026598 -0.000122182 7 1 -0.000044973 -0.000024749 0.000037102 8 1 0.000015800 0.000063773 -0.000023324 9 6 0.000070844 -0.000093603 0.000080925 10 1 0.000014785 0.000080604 0.000088203 11 1 0.000108156 0.000012130 -0.000079922 12 6 0.000045058 -0.000051187 -0.000017081 13 1 -0.000050203 -0.000045578 -0.000001528 14 1 -0.000012473 0.000008592 0.000053235 15 1 -0.000028981 0.000034460 -0.000030886 16 6 -0.000064144 -0.000002806 0.000046187 17 1 -0.000098835 0.000007103 -0.000055642 18 1 0.000008170 0.000034830 0.000014002 19 1 0.000036929 -0.000020770 -0.000015364 20 8 0.000239672 0.000013129 0.000352900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352900 RMS 0.000085930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423584 RMS 0.000065497 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.23D-05 DEPred=-1.35D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 6.9232D-01 1.8095D-01 Trust test= 9.08D-01 RLast= 6.03D-02 DXMaxT set to 4.12D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00227 0.00236 0.00299 0.00330 0.00659 Eigenvalues --- 0.03311 0.03916 0.04280 0.04733 0.05014 Eigenvalues --- 0.05376 0.05451 0.05465 0.05549 0.05636 Eigenvalues --- 0.05683 0.06225 0.07653 0.08639 0.08823 Eigenvalues --- 0.12456 0.12532 0.15965 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16036 0.16124 Eigenvalues --- 0.16225 0.18602 0.19609 0.23145 0.24249 Eigenvalues --- 0.27451 0.28233 0.28501 0.29163 0.33293 Eigenvalues --- 0.33904 0.33996 0.34049 0.34056 0.34089 Eigenvalues --- 0.34138 0.34190 0.34211 0.34269 0.34283 Eigenvalues --- 0.34349 0.34670 0.37163 0.45422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.41229173D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77383 0.14031 0.08586 Iteration 1 RMS(Cart)= 0.00242445 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00003 0.00002 -0.00012 -0.00010 2.05810 R2 2.06004 -0.00005 -0.00003 -0.00010 -0.00013 2.05992 R3 2.05980 -0.00005 0.00001 -0.00015 -0.00015 2.05965 R4 2.89161 0.00001 0.00007 -0.00010 -0.00003 2.89157 R5 2.96336 0.00009 0.00034 -0.00018 0.00016 2.96352 R6 2.89720 0.00003 0.00012 -0.00017 -0.00005 2.89715 R7 2.58814 -0.00042 0.00016 -0.00104 -0.00088 2.58726 R8 2.06216 -0.00005 -0.00001 -0.00012 -0.00013 2.06203 R9 2.05812 -0.00006 0.00001 -0.00017 -0.00016 2.05796 R10 2.90131 0.00017 0.00031 -0.00001 0.00030 2.90161 R11 2.06225 -0.00008 0.00001 -0.00023 -0.00022 2.06203 R12 2.06282 -0.00011 -0.00004 -0.00019 -0.00023 2.06259 R13 2.88160 -0.00007 0.00014 -0.00043 -0.00029 2.88132 R14 2.05798 -0.00002 -0.00004 -0.00006 -0.00010 2.05788 R15 2.06183 -0.00005 0.00001 -0.00015 -0.00015 2.06169 R16 2.06030 -0.00005 0.00002 -0.00017 -0.00014 2.06015 R17 2.05977 -0.00011 -0.00002 -0.00023 -0.00025 2.05952 R18 2.05784 -0.00004 0.00001 -0.00013 -0.00012 2.05772 R19 2.05975 -0.00004 0.00000 -0.00013 -0.00012 2.05963 A1 1.90461 -0.00001 0.00004 -0.00014 -0.00010 1.90451 A2 1.89173 -0.00001 -0.00003 0.00000 -0.00003 1.89170 A3 1.92873 0.00002 0.00006 -0.00001 0.00005 1.92878 A4 1.88477 0.00002 -0.00011 0.00030 0.00020 1.88497 A5 1.94444 -0.00003 0.00005 -0.00022 -0.00017 1.94427 A6 1.90829 0.00001 -0.00002 0.00007 0.00006 1.90835 A7 1.95760 -0.00013 0.00034 -0.00062 -0.00028 1.95732 A8 1.94516 0.00004 0.00007 0.00009 0.00016 1.94532 A9 1.93464 0.00000 -0.00022 -0.00018 -0.00040 1.93424 A10 1.92493 0.00012 0.00023 0.00044 0.00067 1.92559 A11 1.77240 0.00003 -0.00025 0.00044 0.00019 1.77259 A12 1.92219 -0.00007 -0.00020 -0.00014 -0.00034 1.92185 A13 1.88283 -0.00005 -0.00003 -0.00034 -0.00037 1.88246 A14 1.85654 0.00000 -0.00028 0.00055 0.00027 1.85681 A15 2.00779 0.00004 0.00064 -0.00058 0.00006 2.00785 A16 1.86895 -0.00001 -0.00013 -0.00008 -0.00021 1.86874 A17 1.91400 -0.00001 -0.00017 0.00008 -0.00008 1.91391 A18 1.92792 0.00002 -0.00008 0.00039 0.00031 1.92823 A19 1.87983 0.00010 -0.00007 0.00075 0.00068 1.88051 A20 1.92748 0.00009 0.00013 0.00022 0.00035 1.92783 A21 1.99547 -0.00015 0.00022 -0.00067 -0.00045 1.99502 A22 1.84295 -0.00004 -0.00010 -0.00010 -0.00020 1.84275 A23 1.89400 0.00002 -0.00031 0.00033 0.00002 1.89402 A24 1.91715 -0.00001 0.00009 -0.00046 -0.00037 1.91679 A25 1.95571 -0.00011 0.00012 -0.00073 -0.00060 1.95511 A26 1.93037 0.00003 -0.00002 0.00017 0.00015 1.93052 A27 1.93427 0.00006 0.00001 0.00031 0.00032 1.93459 A28 1.87825 0.00003 -0.00003 0.00005 0.00002 1.87827 A29 1.88138 0.00002 -0.00003 0.00008 0.00005 1.88143 A30 1.88105 -0.00002 -0.00006 0.00014 0.00008 1.88113 A31 1.94262 0.00006 0.00015 0.00004 0.00019 1.94281 A32 1.92411 -0.00001 0.00001 -0.00008 -0.00006 1.92405 A33 1.91445 -0.00001 0.00001 -0.00010 -0.00009 1.91436 A34 1.90386 -0.00001 -0.00003 0.00007 0.00004 1.90389 A35 1.88369 -0.00003 -0.00008 0.00001 -0.00007 1.88362 A36 1.89404 0.00000 -0.00007 0.00006 -0.00001 1.89403 D1 0.94614 -0.00004 0.00083 0.00369 0.00453 0.95066 D2 3.11414 0.00006 0.00144 0.00387 0.00531 3.11945 D3 -1.02145 0.00000 0.00107 0.00362 0.00469 -1.01676 D4 -1.17432 -0.00002 0.00071 0.00402 0.00473 -1.16959 D5 0.99369 0.00007 0.00131 0.00420 0.00552 0.99920 D6 3.14128 0.00002 0.00095 0.00395 0.00490 -3.13701 D7 3.02695 -0.00003 0.00082 0.00373 0.00456 3.03151 D8 -1.08822 0.00006 0.00143 0.00391 0.00534 -1.08288 D9 1.05937 0.00001 0.00106 0.00366 0.00472 1.06409 D10 -1.18840 0.00001 -0.00121 -0.00047 -0.00168 -1.19008 D11 3.09443 0.00005 -0.00091 -0.00049 -0.00140 3.09304 D12 0.95394 0.00000 -0.00101 -0.00102 -0.00203 0.95191 D13 2.91557 -0.00004 -0.00172 -0.00046 -0.00218 2.91339 D14 0.91521 -0.00001 -0.00142 -0.00048 -0.00190 0.91332 D15 -1.22528 -0.00006 -0.00152 -0.00101 -0.00253 -1.22781 D16 0.87787 -0.00003 -0.00145 -0.00071 -0.00216 0.87570 D17 -1.12249 0.00000 -0.00115 -0.00073 -0.00188 -1.12437 D18 3.02021 -0.00005 -0.00125 -0.00126 -0.00251 3.01769 D19 -1.04473 0.00002 -0.00045 0.00118 0.00073 -1.04400 D20 3.12335 0.00000 -0.00052 0.00112 0.00060 3.12394 D21 1.03867 0.00001 -0.00045 0.00115 0.00071 1.03938 D22 1.14157 -0.00003 0.00022 0.00076 0.00098 1.14255 D23 -0.97354 -0.00004 0.00014 0.00070 0.00084 -0.97269 D24 -3.05821 -0.00003 0.00022 0.00074 0.00095 -3.05725 D25 3.08377 0.00004 -0.00007 0.00145 0.00138 3.08515 D26 0.96866 0.00002 -0.00014 0.00139 0.00125 0.96991 D27 -1.11601 0.00004 -0.00007 0.00143 0.00136 -1.11466 D28 2.50700 0.00005 0.00288 -0.00349 -0.00061 2.50640 D29 0.50266 0.00000 0.00297 -0.00390 -0.00093 0.50173 D30 -1.66988 0.00005 0.00258 -0.00296 -0.00038 -1.67027 D31 -1.65063 0.00001 0.00317 -0.00429 -0.00111 -1.65174 D32 2.62822 -0.00004 0.00326 -0.00470 -0.00144 2.62678 D33 0.45567 0.00001 0.00287 -0.00376 -0.00089 0.45478 D34 0.40526 0.00001 0.00286 -0.00410 -0.00124 0.40402 D35 -1.59908 -0.00004 0.00295 -0.00451 -0.00156 -1.60064 D36 2.51156 0.00001 0.00256 -0.00357 -0.00101 2.51055 D37 1.07023 -0.00002 0.00010 -0.00098 -0.00088 1.06935 D38 -1.02547 0.00000 0.00007 -0.00067 -0.00061 -1.02607 D39 -3.11058 -0.00003 0.00014 -0.00115 -0.00101 -3.11159 D40 -3.11454 0.00002 -0.00007 -0.00022 -0.00029 -3.11483 D41 1.07295 0.00004 -0.00010 0.00008 -0.00001 1.07293 D42 -1.01217 0.00001 -0.00002 -0.00040 -0.00042 -1.01259 D43 -1.10780 -0.00002 -0.00031 -0.00040 -0.00072 -1.10852 D44 3.07969 0.00000 -0.00034 -0.00010 -0.00044 3.07925 D45 0.99457 -0.00003 -0.00027 -0.00058 -0.00085 0.99373 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.009647 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-1.239618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136432 2.083616 -0.270122 2 6 0 -0.594116 1.452880 0.490687 3 1 0 0.078466 1.379201 1.345342 4 1 0 -1.514000 1.931546 0.826275 5 6 0 -0.921219 0.072544 -0.082946 6 6 0 0.332983 -0.610964 -0.730352 7 1 0 0.597684 -0.045383 -1.625185 8 1 0 0.009625 -1.597369 -1.059628 9 6 0 1.557414 -0.726132 0.188970 10 1 0 2.050736 -1.674160 -0.031368 11 1 0 1.245707 -0.793489 1.232820 12 6 0 2.573796 0.398442 0.024371 13 1 0 2.146353 1.372474 0.257700 14 1 0 2.941541 0.436545 -1.002073 15 1 0 3.431387 0.245223 0.679785 16 6 0 -1.538502 -0.844394 0.979410 17 1 0 -0.860629 -0.988588 1.820522 18 1 0 -1.779594 -1.813873 0.546182 19 1 0 -2.456517 -0.397875 1.361206 20 8 0 -1.761488 0.179149 -1.158620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089098 0.000000 3 H 1.775417 1.090060 0.000000 4 H 1.767175 1.089921 1.763651 0.000000 5 C 2.166872 1.530155 2.178699 2.152663 0.000000 6 C 2.773612 2.570972 2.886874 3.506963 1.568228 7 H 2.628262 2.853436 3.335126 3.791717 2.167827 8 H 3.767533 3.474477 3.827347 4.281507 2.146855 9 C 3.312788 3.077045 2.820800 4.111325 2.618290 10 H 4.354490 4.128699 3.886926 5.142374 3.447630 11 H 3.528013 2.996979 2.468946 3.899625 2.678959 12 C 3.204976 3.371195 2.988900 4.438867 3.511817 13 H 2.448556 2.751530 2.336487 3.746201 3.349008 14 H 3.566863 3.970156 3.820492 5.042790 3.987255 15 H 4.124481 4.207002 3.601521 5.227045 4.422302 16 C 3.478559 2.531438 2.773601 2.780269 1.533106 17 H 3.785986 2.792893 2.591161 3.153189 2.180106 18 H 4.307755 3.475645 3.779783 3.765256 2.165913 19 H 3.768531 2.766158 3.095866 2.569181 2.159631 20 O 2.656545 2.388589 3.330973 2.659314 1.369120 6 7 8 9 10 6 C 0.000000 7 H 1.091180 0.000000 8 H 1.089026 1.753376 0.000000 9 C 1.535464 2.162328 2.171106 0.000000 10 H 2.137672 2.702689 2.286777 1.091179 0.000000 11 H 2.172654 3.024532 2.725700 1.091477 1.738340 12 C 2.570944 2.612095 3.425389 1.524727 2.138312 13 H 2.863317 2.820275 3.888564 2.180762 3.061810 14 H 2.824125 2.472689 3.568788 2.164766 2.488147 15 H 3.510221 3.664317 4.257835 2.167073 2.469002 16 C 2.545630 3.462026 2.668585 3.197417 3.820054 17 H 2.841526 3.858654 3.069727 2.928784 3.517891 18 H 2.745817 3.673397 2.413878 3.527946 3.876146 19 H 3.493040 4.286132 3.658015 4.194464 4.887074 20 O 2.279144 2.415324 2.510509 3.694677 4.386171 11 12 13 14 15 11 H 0.000000 12 C 2.155196 0.000000 13 H 2.540358 1.088985 0.000000 14 H 3.063264 1.090998 1.759351 0.000000 15 H 2.482331 1.090186 1.760728 1.762159 0.000000 16 C 2.796181 4.400879 4.360450 5.063385 5.096748 17 H 2.195475 4.116465 4.130251 4.945154 4.609227 18 H 3.265747 4.911072 5.064493 5.454410 5.604645 19 H 3.725514 5.265481 5.053541 5.951502 5.961990 20 O 3.963361 4.499138 4.324489 4.712668 5.509088 16 17 18 19 20 16 C 0.000000 17 H 1.089850 0.000000 18 H 1.088899 1.774693 0.000000 19 H 1.089907 1.762603 1.768484 0.000000 20 O 2.380869 3.324221 2.622749 2.676853 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.130445 2.083421 0.272844 2 6 0 0.589877 1.455380 -0.489141 3 1 0 -0.083309 1.379903 -1.343163 4 1 0 1.507453 1.938145 -0.825178 5 6 0 0.923192 0.075759 0.082632 6 6 0 -0.327534 -0.613544 0.730616 7 1 0 -0.593577 -0.050022 1.626349 8 1 0 0.000176 -1.598987 1.058468 9 6 0 -1.552465 -0.732681 -0.187534 10 1 0 -2.041699 -1.682945 0.032288 11 1 0 -1.241598 -0.797631 -1.231787 12 6 0 -2.573230 0.387576 -0.020625 13 1 0 -2.149993 1.363590 -0.253338 14 1 0 -2.940034 0.423064 1.006250 15 1 0 -3.430888 0.231591 -0.675298 16 6 0 1.543062 -0.837504 -0.981383 17 1 0 0.864886 -0.983531 -1.821934 18 1 0 1.788550 -1.806468 -0.549474 19 1 0 2.458850 -0.386844 -1.363661 20 8 0 1.764165 0.184601 1.157531 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9722404 1.6654945 1.5995759 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1546638161 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 = 329.1412876971 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000242 -0.000225 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647721033 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 0.000003590 -0.000011000 -0.000014808 2 6 0.000040626 0.000028840 0.000051429 3 1 -0.000028102 0.000023311 0.000005767 4 1 0.000006156 0.000003214 0.000003831 5 6 -0.000157226 0.000010244 -0.000115477 6 6 0.000044154 0.000011378 -0.000046891 7 1 -0.000011915 -0.000002301 0.000008272 8 1 -0.000010550 0.000012285 -0.000012366 9 6 0.000010861 -0.000065502 0.000034577 10 1 -0.000000182 0.000001454 0.000024894 11 1 0.000009677 -0.000004803 -0.000000302 12 6 0.000034095 0.000008955 -0.000016734 13 1 -0.000012303 0.000007862 -0.000008820 14 1 0.000004068 0.000006156 0.000007693 15 1 0.000005815 0.000014428 -0.000001268 16 6 0.000010217 -0.000013793 0.000027155 17 1 -0.000000946 -0.000008544 0.000010891 18 1 0.000001898 -0.000002585 -0.000000221 19 1 0.000005046 0.000001477 -0.000008695 20 8 0.000045023 -0.000021076 0.000051071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157226 RMS 0.000032891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070915 RMS 0.000018502 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.11D-06 DEPred=-1.24D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 6.9232D-01 5.0644D-02 Trust test= 8.99D-01 RLast= 1.69D-02 DXMaxT set to 4.12D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00211 0.00234 0.00309 0.00356 0.00669 Eigenvalues --- 0.03303 0.03981 0.04248 0.04732 0.05040 Eigenvalues --- 0.05374 0.05462 0.05463 0.05529 0.05634 Eigenvalues --- 0.05682 0.06296 0.07707 0.08623 0.08777 Eigenvalues --- 0.12453 0.12565 0.15690 0.15956 0.15997 Eigenvalues --- 0.16000 0.16000 0.16005 0.16118 0.16189 Eigenvalues --- 0.16370 0.18621 0.19933 0.22291 0.23735 Eigenvalues --- 0.27332 0.27880 0.28548 0.29274 0.32565 Eigenvalues --- 0.33907 0.33989 0.34020 0.34058 0.34091 Eigenvalues --- 0.34142 0.34198 0.34210 0.34271 0.34276 Eigenvalues --- 0.34426 0.34595 0.37664 0.43573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.84005237D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02825 0.02403 -0.02222 -0.03006 Iteration 1 RMS(Cart)= 0.00104878 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00001 0.00000 0.00000 -0.00001 2.05809 R2 2.05992 -0.00001 0.00001 -0.00006 -0.00005 2.05987 R3 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R4 2.89157 0.00007 0.00000 0.00022 0.00022 2.89179 R5 2.96352 0.00007 -0.00007 0.00029 0.00021 2.96373 R6 2.89715 0.00003 -0.00001 0.00007 0.00006 2.89721 R7 2.58726 -0.00007 -0.00006 -0.00031 -0.00038 2.58689 R8 2.06203 -0.00001 0.00000 -0.00006 -0.00005 2.06198 R9 2.05796 0.00000 0.00000 -0.00005 -0.00005 2.05791 R10 2.90161 0.00006 -0.00006 0.00029 0.00023 2.90183 R11 2.06203 -0.00001 0.00000 -0.00006 -0.00006 2.06197 R12 2.06259 0.00000 0.00001 -0.00006 -0.00005 2.06254 R13 2.88132 0.00005 -0.00003 0.00009 0.00006 2.88137 R14 2.05788 0.00001 0.00002 0.00002 0.00004 2.05792 R15 2.06169 0.00000 0.00000 -0.00005 -0.00005 2.06164 R16 2.06015 0.00000 0.00000 -0.00002 -0.00003 2.06013 R17 2.05952 0.00001 0.00000 -0.00002 -0.00002 2.05950 R18 2.05772 0.00000 0.00000 -0.00002 -0.00002 2.05770 R19 2.05963 -0.00001 0.00000 -0.00004 -0.00004 2.05958 A1 1.90451 0.00000 -0.00002 0.00003 0.00001 1.90453 A2 1.89170 0.00001 0.00001 0.00000 0.00001 1.89172 A3 1.92878 -0.00003 -0.00001 -0.00018 -0.00019 1.92858 A4 1.88497 -0.00002 0.00003 -0.00012 -0.00009 1.88488 A5 1.94427 0.00004 -0.00001 0.00022 0.00020 1.94447 A6 1.90835 0.00001 0.00001 0.00004 0.00005 1.90841 A7 1.95732 0.00000 -0.00012 -0.00018 -0.00030 1.95702 A8 1.94532 0.00000 -0.00001 0.00002 0.00001 1.94533 A9 1.93424 0.00001 0.00006 0.00008 0.00014 1.93438 A10 1.92559 0.00000 -0.00003 0.00003 0.00000 1.92560 A11 1.77259 -0.00001 0.00007 0.00002 0.00009 1.77268 A12 1.92185 0.00000 0.00005 0.00003 0.00007 1.92192 A13 1.88246 -0.00001 -0.00002 -0.00015 -0.00017 1.88229 A14 1.85681 -0.00002 0.00010 -0.00009 0.00001 1.85682 A15 2.00785 0.00003 -0.00016 0.00006 -0.00010 2.00775 A16 1.86874 0.00000 0.00002 -0.00011 -0.00009 1.86865 A17 1.91391 0.00000 0.00002 0.00008 0.00010 1.91401 A18 1.92823 0.00000 0.00005 0.00019 0.00024 1.92847 A19 1.88051 0.00003 0.00005 0.00041 0.00046 1.88097 A20 1.92783 0.00001 -0.00002 0.00009 0.00007 1.92790 A21 1.99502 -0.00005 -0.00008 -0.00037 -0.00045 1.99457 A22 1.84275 -0.00002 0.00002 -0.00014 -0.00012 1.84262 A23 1.89402 0.00001 0.00009 0.00011 0.00021 1.89423 A24 1.91679 0.00002 -0.00004 -0.00007 -0.00012 1.91667 A25 1.95511 -0.00001 -0.00005 -0.00028 -0.00032 1.95478 A26 1.93052 0.00001 0.00001 0.00008 0.00009 1.93061 A27 1.93459 0.00002 0.00001 0.00024 0.00025 1.93483 A28 1.87827 0.00000 0.00000 -0.00007 -0.00007 1.87820 A29 1.88143 0.00000 0.00001 0.00004 0.00004 1.88148 A30 1.88113 -0.00001 0.00001 0.00000 0.00001 1.88114 A31 1.94281 0.00002 -0.00002 0.00015 0.00013 1.94294 A32 1.92405 0.00000 0.00000 -0.00004 -0.00004 1.92401 A33 1.91436 -0.00001 -0.00001 -0.00011 -0.00012 1.91424 A34 1.90389 -0.00001 0.00000 -0.00001 -0.00001 1.90389 A35 1.88362 0.00000 0.00001 0.00001 0.00002 1.88364 A36 1.89403 0.00000 0.00001 0.00000 0.00001 1.89404 D1 0.95066 0.00000 -0.00028 -0.00040 -0.00068 0.94998 D2 3.11945 -0.00001 -0.00041 -0.00048 -0.00090 3.11856 D3 -1.01676 0.00000 -0.00032 -0.00038 -0.00070 -1.01746 D4 -1.16959 -0.00001 -0.00024 -0.00046 -0.00070 -1.17029 D5 0.99920 -0.00001 -0.00037 -0.00054 -0.00092 0.99829 D6 -3.13701 0.00000 -0.00028 -0.00044 -0.00072 -3.13773 D7 3.03151 0.00000 -0.00027 -0.00048 -0.00075 3.03076 D8 -1.08288 -0.00001 -0.00040 -0.00056 -0.00097 -1.08385 D9 1.06409 0.00000 -0.00031 -0.00046 -0.00077 1.06332 D10 -1.19008 -0.00001 -0.00006 0.00087 0.00081 -1.18927 D11 3.09304 0.00001 -0.00013 0.00111 0.00099 3.09402 D12 0.95191 0.00000 -0.00017 0.00090 0.00074 0.95265 D13 2.91339 0.00000 0.00006 0.00095 0.00102 2.91441 D14 0.91332 0.00001 0.00000 0.00120 0.00120 0.91452 D15 -1.22781 0.00000 -0.00004 0.00099 0.00095 -1.22686 D16 0.87570 0.00000 -0.00001 0.00090 0.00089 0.87659 D17 -1.12437 0.00001 -0.00008 0.00114 0.00107 -1.12330 D18 3.01769 0.00000 -0.00012 0.00093 0.00082 3.01851 D19 -1.04400 0.00001 0.00025 0.00019 0.00043 -1.04356 D20 3.12394 0.00000 0.00026 0.00012 0.00038 3.12432 D21 1.03938 0.00001 0.00025 0.00022 0.00047 1.03985 D22 1.14255 0.00000 0.00006 -0.00001 0.00005 1.14260 D23 -0.97269 0.00000 0.00007 -0.00007 0.00000 -0.97269 D24 -3.05725 0.00000 0.00006 0.00003 0.00009 -3.05717 D25 3.08515 -0.00001 0.00015 0.00005 0.00020 3.08535 D26 0.96991 -0.00001 0.00016 -0.00001 0.00015 0.97006 D27 -1.11466 0.00000 0.00015 0.00009 0.00024 -1.11442 D28 2.50640 -0.00001 -0.00075 -0.00118 -0.00193 2.50447 D29 0.50173 -0.00001 -0.00078 -0.00129 -0.00207 0.49966 D30 -1.67027 -0.00001 -0.00065 -0.00098 -0.00162 -1.67189 D31 -1.65174 0.00000 -0.00088 -0.00127 -0.00215 -1.65389 D32 2.62678 -0.00001 -0.00091 -0.00138 -0.00229 2.62449 D33 0.45478 0.00000 -0.00078 -0.00107 -0.00184 0.45294 D34 0.40402 0.00000 -0.00081 -0.00124 -0.00205 0.40197 D35 -1.60064 -0.00001 -0.00084 -0.00135 -0.00219 -1.60284 D36 2.51055 0.00000 -0.00071 -0.00104 -0.00174 2.50880 D37 1.06935 -0.00001 -0.00009 -0.00149 -0.00158 1.06776 D38 -1.02607 0.00000 -0.00007 -0.00127 -0.00134 -1.02741 D39 -3.11159 -0.00001 -0.00011 -0.00147 -0.00157 -3.11317 D40 -3.11483 0.00000 -0.00002 -0.00112 -0.00114 -3.11598 D41 1.07293 0.00001 0.00000 -0.00090 -0.00090 1.07203 D42 -1.01259 0.00000 -0.00003 -0.00110 -0.00113 -1.01372 D43 -1.10852 -0.00001 0.00003 -0.00127 -0.00124 -1.10976 D44 3.07925 0.00000 0.00005 -0.00105 -0.00100 3.07825 D45 0.99373 0.00000 0.00002 -0.00125 -0.00123 0.99250 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004957 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-1.705885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136389 2.083513 -0.269661 2 6 0 -0.594480 1.452942 0.491035 3 1 0 0.077667 1.379346 1.346006 4 1 0 -1.514420 1.931765 0.826180 5 6 0 -0.921511 0.072580 -0.082880 6 6 0 0.333033 -0.610297 -0.730560 7 1 0 0.597835 -0.043769 -1.624729 8 1 0 0.009812 -1.596325 -1.061013 9 6 0 1.557224 -0.726090 0.189202 10 1 0 2.049954 -1.674649 -0.030005 11 1 0 1.245286 -0.792253 1.233033 12 6 0 2.574227 0.397856 0.023863 13 1 0 2.146542 1.372307 0.255077 14 1 0 2.943067 0.434283 -1.002224 15 1 0 3.431091 0.245688 0.680447 16 6 0 -1.538236 -0.844790 0.979472 17 1 0 -0.860318 -0.988790 1.820568 18 1 0 -1.778898 -1.814314 0.546134 19 1 0 -2.456431 -0.398704 1.361277 20 8 0 -1.761860 0.179094 -1.158246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089095 0.000000 3 H 1.775402 1.090034 0.000000 4 H 1.767164 1.089900 1.763556 0.000000 5 C 2.166831 1.530270 2.178924 2.152788 0.000000 6 C 2.772976 2.570901 2.887216 3.506936 1.568341 7 H 2.626904 2.852756 3.334831 3.790951 2.167775 8 H 3.766806 3.474486 3.827919 4.281612 2.146941 9 C 3.312514 3.077193 2.821373 4.111561 2.618403 10 H 4.354459 4.128722 3.887185 5.142377 3.447494 11 H 3.526634 2.996031 2.468185 3.898946 2.678540 12 C 3.205469 3.372263 2.990684 4.440003 3.512461 13 H 2.448048 2.752341 2.338893 3.747239 3.349098 14 H 3.569266 3.972623 3.823329 5.045266 3.988858 15 H 4.123981 4.206966 3.601888 5.227062 4.422418 16 C 3.478573 2.531564 2.773495 2.780885 1.533137 17 H 3.785787 2.792917 2.590965 3.153776 2.180222 18 H 4.307716 3.475750 3.779695 3.765831 2.165904 19 H 3.768814 2.766365 3.095699 2.569980 2.159555 20 O 2.656794 2.388639 3.331028 2.659141 1.368921 6 7 8 9 10 6 C 0.000000 7 H 1.091151 0.000000 8 H 1.089001 1.753276 0.000000 9 C 1.535583 2.162483 2.171367 0.000000 10 H 2.138093 2.703990 2.287203 1.091146 0.000000 11 H 2.172789 3.024272 2.726826 1.091451 1.738211 12 C 2.570696 2.611323 3.424900 1.524757 2.138467 13 H 2.861995 2.817345 3.887221 2.180574 3.061787 14 H 2.824399 2.473087 3.568027 2.164838 2.488062 15 H 3.510216 3.664009 4.258033 2.167268 2.469812 16 C 2.545751 3.462123 2.669240 3.196951 3.818746 17 H 2.841760 3.858672 3.070788 2.928289 3.516349 18 H 2.745880 3.673736 2.414523 3.527229 3.874474 19 H 3.493088 4.286112 3.658434 4.194088 4.885818 20 O 2.279173 2.415665 2.510057 3.694766 4.386254 11 12 13 14 15 11 H 0.000000 12 C 2.155118 0.000000 13 H 2.540468 1.089004 0.000000 14 H 3.063204 1.090974 1.759303 0.000000 15 H 2.482018 1.090172 1.760761 1.762134 0.000000 16 C 2.795542 4.401103 4.360947 5.064112 5.096349 17 H 2.194857 4.116678 4.131193 4.945608 4.608688 18 H 3.265292 4.910820 5.064420 5.454407 5.604073 19 H 3.724787 5.265995 5.054456 5.952696 5.961685 20 O 3.962910 4.499654 4.323985 4.714426 5.509262 16 17 18 19 20 16 C 0.000000 17 H 1.089840 0.000000 18 H 1.088888 1.774672 0.000000 19 H 1.089885 1.762591 1.768463 0.000000 20 O 2.380795 3.324164 2.622761 2.676616 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.130513 2.083486 0.271229 2 6 0 0.590385 1.455124 -0.490220 3 1 0 -0.082269 1.379298 -1.344597 4 1 0 1.508104 1.937761 -0.825983 5 6 0 0.923427 0.075778 0.082680 6 6 0 -0.327790 -0.612398 0.731187 7 1 0 -0.593995 -0.047380 1.625894 8 1 0 -0.000351 -1.597305 1.060832 9 6 0 -1.552378 -0.732577 -0.187485 10 1 0 -2.041136 -1.683194 0.031699 11 1 0 -1.241162 -0.796971 -1.231641 12 6 0 -2.573672 0.387243 -0.020614 13 1 0 -2.150072 1.363500 -0.251730 14 1 0 -2.941689 0.421685 1.005837 15 1 0 -3.430544 0.232012 -0.676472 16 6 0 1.542785 -0.838599 -0.980721 17 1 0 0.864652 -0.984858 -1.821254 18 1 0 1.787696 -1.807381 -0.548106 19 1 0 2.458844 -0.388681 -1.363159 20 8 0 1.764358 0.185076 1.157311 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9724745 1.6652578 1.5994055 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1496520808 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 = 329.1362761192 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 0.000021 0.000048 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647721231 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 -0.000000909 0.000004434 -0.000010334 2 6 0.000020874 0.000007812 0.000002677 3 1 0.000002279 0.000002347 0.000006505 4 1 -0.000010057 0.000002981 0.000003737 5 6 -0.000056481 0.000009734 0.000005849 6 6 0.000042734 -0.000006318 -0.000017626 7 1 0.000001910 0.000005115 -0.000000022 8 1 -0.000008448 -0.000010182 -0.000001515 9 6 -0.000009911 -0.000009947 0.000014179 10 1 -0.000004363 -0.000011098 -0.000005154 11 1 -0.000003856 0.000000400 0.000006731 12 6 0.000007321 0.000015793 -0.000004739 13 1 -0.000004926 0.000008994 -0.000000268 14 1 0.000004078 -0.000000003 -0.000007046 15 1 0.000007770 0.000003823 0.000006337 16 6 0.000013098 -0.000008440 0.000008567 17 1 0.000002700 -0.000004210 0.000009764 18 1 -0.000002501 -0.000010876 -0.000002493 19 1 -0.000008635 0.000003073 0.000000585 20 8 0.000007325 -0.000003431 -0.000015734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056481 RMS 0.000012052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033940 RMS 0.000007182 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.97D-07 DEPred=-1.71D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.12D-03 DXMaxT set to 4.12D-01 ITU= 0 1 1 0 1 -1 1 0 Eigenvalues --- 0.00169 0.00232 0.00309 0.00371 0.00674 Eigenvalues --- 0.03312 0.03954 0.04244 0.04737 0.05060 Eigenvalues --- 0.05371 0.05446 0.05462 0.05535 0.05626 Eigenvalues --- 0.05681 0.06332 0.07716 0.08570 0.08978 Eigenvalues --- 0.12500 0.12557 0.15457 0.15952 0.15999 Eigenvalues --- 0.16000 0.16002 0.16018 0.16133 0.16182 Eigenvalues --- 0.16352 0.18614 0.19882 0.21280 0.23596 Eigenvalues --- 0.27181 0.27762 0.28609 0.29526 0.33496 Eigenvalues --- 0.33911 0.33993 0.34049 0.34062 0.34138 Eigenvalues --- 0.34144 0.34212 0.34228 0.34272 0.34297 Eigenvalues --- 0.34465 0.34797 0.36505 0.44812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16971397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17445 -0.14421 -0.01830 -0.00707 -0.00486 Iteration 1 RMS(Cart)= 0.00063672 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00001 0.00000 0.00003 0.00003 2.05812 R2 2.05987 0.00001 -0.00001 0.00003 0.00002 2.05988 R3 2.05961 0.00001 -0.00001 0.00004 0.00003 2.05964 R4 2.89179 0.00002 0.00003 0.00008 0.00011 2.89190 R5 2.96373 0.00003 0.00002 0.00014 0.00016 2.96390 R6 2.89721 0.00002 0.00000 0.00007 0.00007 2.89728 R7 2.58689 0.00001 -0.00010 0.00001 -0.00009 2.58679 R8 2.06198 0.00000 -0.00001 0.00001 0.00000 2.06198 R9 2.05791 0.00001 -0.00001 0.00004 0.00003 2.05794 R10 2.90183 0.00000 0.00003 -0.00001 0.00002 2.90185 R11 2.06197 0.00001 -0.00002 0.00003 0.00001 2.06198 R12 2.06254 0.00001 -0.00001 0.00002 0.00001 2.06255 R13 2.88137 0.00003 -0.00001 0.00010 0.00009 2.88146 R14 2.05792 0.00001 0.00001 0.00003 0.00004 2.05796 R15 2.06164 0.00001 -0.00001 0.00003 0.00002 2.06166 R16 2.06013 0.00001 -0.00001 0.00003 0.00002 2.06015 R17 2.05950 0.00001 -0.00001 0.00003 0.00002 2.05952 R18 2.05770 0.00001 -0.00001 0.00004 0.00003 2.05773 R19 2.05958 0.00001 -0.00001 0.00003 0.00002 2.05960 A1 1.90453 0.00000 0.00000 0.00003 0.00003 1.90455 A2 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A3 1.92858 0.00000 -0.00004 -0.00003 -0.00006 1.92852 A4 1.88488 0.00000 0.00000 -0.00001 -0.00001 1.88487 A5 1.94447 0.00000 0.00003 0.00003 0.00005 1.94453 A6 1.90841 0.00000 0.00001 -0.00001 0.00000 1.90841 A7 1.95702 0.00000 -0.00008 -0.00012 -0.00020 1.95682 A8 1.94533 0.00001 0.00000 0.00007 0.00007 1.94540 A9 1.93438 0.00000 0.00002 0.00005 0.00007 1.93445 A10 1.92560 0.00000 0.00001 -0.00004 -0.00003 1.92557 A11 1.77268 0.00000 0.00004 -0.00007 -0.00004 1.77264 A12 1.92192 0.00000 0.00001 0.00010 0.00012 1.92203 A13 1.88229 0.00000 -0.00004 -0.00001 -0.00005 1.88223 A14 1.85682 -0.00001 0.00003 -0.00005 -0.00002 1.85679 A15 2.00775 0.00000 -0.00005 -0.00006 -0.00011 2.00764 A16 1.86865 0.00000 -0.00001 0.00006 0.00005 1.86870 A17 1.91401 0.00000 0.00002 0.00001 0.00003 1.91404 A18 1.92847 0.00000 0.00006 0.00006 0.00012 1.92859 A19 1.88097 0.00000 0.00010 -0.00006 0.00004 1.88101 A20 1.92790 0.00000 0.00002 0.00000 0.00002 1.92791 A21 1.99457 -0.00001 -0.00010 -0.00011 -0.00021 1.99436 A22 1.84262 0.00000 -0.00002 0.00004 0.00002 1.84264 A23 1.89423 0.00001 0.00005 0.00010 0.00015 1.89439 A24 1.91667 0.00001 -0.00004 0.00004 0.00000 1.91667 A25 1.95478 0.00000 -0.00008 -0.00003 -0.00011 1.95467 A26 1.93061 0.00000 0.00002 -0.00001 0.00001 1.93062 A27 1.93483 0.00000 0.00005 0.00004 0.00009 1.93492 A28 1.87820 0.00000 -0.00001 0.00000 -0.00001 1.87819 A29 1.88148 0.00000 0.00001 0.00001 0.00002 1.88150 A30 1.88114 0.00000 0.00001 0.00000 0.00001 1.88114 A31 1.94294 0.00001 0.00002 0.00007 0.00009 1.94303 A32 1.92401 0.00000 -0.00001 0.00000 -0.00001 1.92400 A33 1.91424 0.00000 -0.00002 -0.00004 -0.00006 1.91418 A34 1.90389 0.00000 0.00000 -0.00001 -0.00001 1.90388 A35 1.88364 0.00000 0.00001 0.00000 0.00001 1.88365 A36 1.89404 0.00000 0.00000 -0.00002 -0.00002 1.89402 D1 0.94998 0.00000 -0.00003 0.00064 0.00061 0.95059 D2 3.11856 0.00000 -0.00008 0.00055 0.00047 3.11903 D3 -1.01746 0.00001 -0.00004 0.00077 0.00072 -1.01674 D4 -1.17029 0.00000 -0.00002 0.00060 0.00058 -1.16971 D5 0.99829 0.00000 -0.00007 0.00052 0.00045 0.99873 D6 -3.13773 0.00001 -0.00003 0.00073 0.00070 -3.13703 D7 3.03076 0.00000 -0.00004 0.00061 0.00056 3.03133 D8 -1.08385 0.00000 -0.00009 0.00052 0.00043 -1.08342 D9 1.06332 0.00001 -0.00005 0.00074 0.00068 1.06400 D10 -1.18927 0.00000 0.00014 0.00007 0.00022 -1.18905 D11 3.09402 0.00000 0.00017 0.00003 0.00020 3.09422 D12 0.95265 0.00000 0.00011 0.00003 0.00014 0.95279 D13 2.91441 0.00000 0.00019 0.00010 0.00029 2.91470 D14 0.91452 0.00000 0.00022 0.00006 0.00027 0.91479 D15 -1.22686 0.00000 0.00016 0.00005 0.00021 -1.22665 D16 0.87659 0.00000 0.00016 0.00003 0.00019 0.87678 D17 -1.12330 0.00000 0.00018 -0.00001 0.00017 -1.12313 D18 3.01851 0.00000 0.00012 -0.00001 0.00011 3.01862 D19 -1.04356 0.00000 0.00013 0.00027 0.00039 -1.04317 D20 3.12432 0.00000 0.00012 0.00023 0.00035 3.12467 D21 1.03985 0.00001 0.00013 0.00028 0.00041 1.04026 D22 1.14260 0.00000 0.00003 0.00013 0.00016 1.14277 D23 -0.97269 0.00000 0.00002 0.00010 0.00012 -0.97257 D24 -3.05717 0.00000 0.00003 0.00015 0.00019 -3.05698 D25 3.08535 0.00000 0.00008 0.00008 0.00016 3.08552 D26 0.97006 -0.00001 0.00007 0.00005 0.00012 0.97018 D27 -1.11442 0.00000 0.00009 0.00010 0.00019 -1.11423 D28 2.50447 0.00000 -0.00051 -0.00055 -0.00106 2.50341 D29 0.49966 0.00000 -0.00055 -0.00056 -0.00111 0.49855 D30 -1.67189 0.00000 -0.00043 -0.00053 -0.00096 -1.67285 D31 -1.65389 0.00000 -0.00058 -0.00060 -0.00118 -1.65507 D32 2.62449 0.00000 -0.00062 -0.00061 -0.00123 2.62326 D33 0.45294 0.00000 -0.00050 -0.00059 -0.00109 0.45185 D34 0.40197 0.00000 -0.00055 -0.00049 -0.00103 0.40094 D35 -1.60284 0.00000 -0.00059 -0.00050 -0.00109 -1.60392 D36 2.50880 0.00000 -0.00047 -0.00047 -0.00094 2.50786 D37 1.06776 0.00000 -0.00031 -0.00039 -0.00070 1.06706 D38 -1.02741 0.00000 -0.00026 -0.00036 -0.00062 -1.02803 D39 -3.11317 0.00000 -0.00031 -0.00038 -0.00069 -3.11386 D40 -3.11598 -0.00001 -0.00021 -0.00047 -0.00067 -3.11665 D41 1.07203 0.00000 -0.00015 -0.00044 -0.00059 1.07144 D42 -1.01372 0.00000 -0.00021 -0.00045 -0.00066 -1.01439 D43 -1.10976 0.00000 -0.00022 -0.00034 -0.00057 -1.11032 D44 3.07825 0.00000 -0.00017 -0.00031 -0.00048 3.07777 D45 0.99250 0.00000 -0.00023 -0.00033 -0.00056 0.99194 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003046 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-2.911152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136985 2.083754 -0.269525 2 6 0 -0.594551 1.452932 0.491301 3 1 0 0.078059 1.379277 1.345914 4 1 0 -1.514413 1.931518 0.827043 5 6 0 -0.921656 0.072618 -0.082842 6 6 0 0.333103 -0.610009 -0.730580 7 1 0 0.598002 -0.043108 -1.624482 8 1 0 0.009957 -1.595943 -1.061433 9 6 0 1.557084 -0.725917 0.189464 10 1 0 2.049388 -1.674856 -0.029084 11 1 0 1.244950 -0.791265 1.233290 12 6 0 2.574492 0.397636 0.023511 13 1 0 2.146799 1.372404 0.253465 14 1 0 2.943888 0.432940 -1.002424 15 1 0 3.430990 0.246034 0.680723 16 6 0 -1.538276 -0.845049 0.979372 17 1 0 -0.860491 -0.988981 1.820600 18 1 0 -1.778631 -1.814601 0.545889 19 1 0 -2.456669 -0.399222 1.361034 20 8 0 -1.761846 0.179236 -1.158260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089109 0.000000 3 H 1.775436 1.090042 0.000000 4 H 1.767185 1.089914 1.763565 0.000000 5 C 2.166847 1.530328 2.179020 2.152849 0.000000 6 C 2.773069 2.570849 2.886890 3.506974 1.568428 7 H 2.626720 2.852518 3.334182 3.790966 2.167812 8 H 3.766813 3.474486 3.827779 4.281708 2.147007 9 C 3.312822 3.077015 2.820768 4.111272 2.618389 10 H 4.354904 4.128472 3.886449 5.141941 3.447268 11 H 3.526179 2.995119 2.466895 3.897777 2.678186 12 C 3.206396 3.372731 2.990744 4.440451 3.512834 13 H 2.448512 2.752827 2.339483 3.747809 3.349323 14 H 3.571290 3.973934 3.824032 5.046695 3.989724 15 H 4.124395 4.206836 3.601232 5.226784 4.422514 16 C 3.478685 2.531709 2.773899 2.780845 1.533177 17 H 3.785998 2.792973 2.591302 3.153424 2.180326 18 H 4.307792 3.475888 3.779972 3.765935 2.165942 19 H 3.768928 2.766657 3.096471 2.570085 2.159554 20 O 2.656541 2.388709 3.331101 2.659538 1.368873 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.089015 1.753316 0.000000 9 C 1.535593 2.162513 2.171472 0.000000 10 H 2.138137 2.704518 2.287193 1.091152 0.000000 11 H 2.172811 3.024094 2.727356 1.091454 1.738229 12 C 2.570569 2.610871 3.424661 1.524805 2.138627 13 H 2.861433 2.815871 3.886661 2.180553 3.061882 14 H 2.824507 2.473208 3.567605 2.164895 2.488037 15 H 3.510198 3.663795 4.258105 2.167383 2.470318 16 C 2.545828 3.462203 2.669410 3.196780 3.817970 17 H 2.841972 3.858817 3.071188 2.928221 3.515558 18 H 2.745876 3.673837 2.414610 3.526934 3.873480 19 H 3.493152 4.286156 3.658515 4.193986 4.885102 20 O 2.279173 2.415716 2.509965 3.694721 4.386138 11 12 13 14 15 11 H 0.000000 12 C 2.155164 0.000000 13 H 2.540641 1.089024 0.000000 14 H 3.063248 1.090982 1.759318 0.000000 15 H 2.481953 1.090183 1.760797 1.762154 0.000000 16 C 2.795303 4.401454 4.361631 5.064639 5.096397 17 H 2.194745 4.117201 4.132293 4.946173 4.608838 18 H 3.265238 4.910860 5.064732 5.454439 5.603976 19 H 3.724514 5.266548 5.055422 5.953524 5.961854 20 O 3.962602 4.499790 4.323670 4.715145 5.509253 16 17 18 19 20 16 C 0.000000 17 H 1.089851 0.000000 18 H 1.088903 1.774688 0.000000 19 H 1.089896 1.762612 1.768473 0.000000 20 O 2.380885 3.324271 2.622936 2.676609 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.131065 2.083829 0.270207 2 6 0 0.590466 1.454891 -0.491072 3 1 0 -0.082598 1.378627 -1.345099 4 1 0 1.508120 1.937157 -0.827585 5 6 0 0.923562 0.075844 0.082671 6 6 0 -0.327902 -0.611817 0.731458 7 1 0 -0.594266 -0.046043 1.625639 8 1 0 -0.000546 -1.596484 1.061947 9 6 0 -1.552222 -0.732520 -0.187517 10 1 0 -2.040556 -1.683427 0.031387 11 1 0 -1.240750 -0.796547 -1.231624 12 6 0 -2.573943 0.386964 -0.020579 13 1 0 -2.150333 1.363444 -0.250830 14 1 0 -2.942574 0.420720 1.005684 15 1 0 -3.430410 0.232008 -0.677049 16 6 0 1.542891 -0.839282 -0.980159 17 1 0 0.864943 -0.985842 -1.820802 18 1 0 1.787481 -1.807904 -0.546966 19 1 0 2.459168 -0.389776 -1.362593 20 8 0 1.764268 0.185720 1.157358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9724875 1.6651337 1.5993315 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1448965444 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 = 329.1315207450 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000025 -0.000009 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -311.647721246 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 1 -0.000002442 -0.000001646 -0.000002313 2 6 -0.000001048 -0.000003968 -0.000004336 3 1 -0.000002763 -0.000000292 0.000000779 4 1 -0.000003460 0.000001881 0.000000327 5 6 -0.000009721 0.000009740 0.000019757 6 6 0.000013280 -0.000008915 -0.000010818 7 1 0.000000800 -0.000000201 0.000000178 8 1 -0.000001016 -0.000001371 0.000001164 9 6 0.000000551 0.000002768 0.000002996 10 1 0.000003198 -0.000000013 -0.000001142 11 1 0.000000375 0.000001188 0.000001352 12 6 0.000000075 0.000002279 0.000003169 13 1 -0.000001258 0.000000908 -0.000000107 14 1 -0.000000508 -0.000001677 -0.000001297 15 1 0.000000663 0.000001652 0.000002217 16 6 0.000004703 0.000002940 -0.000007232 17 1 0.000001645 0.000000963 0.000000281 18 1 -0.000000288 -0.000002504 0.000000410 19 1 -0.000002895 -0.000000745 0.000000936 20 8 0.000000108 -0.000002987 -0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019757 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018212 RMS 0.000002544 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.52D-08 DEPred=-2.91D-08 R= 5.21D-01 Trust test= 5.21D-01 RLast= 4.28D-03 DXMaxT set to 4.12D-01 ITU= 0 0 1 1 0 1 -1 1 0 Eigenvalues --- 0.00177 0.00233 0.00310 0.00370 0.00672 Eigenvalues --- 0.03316 0.03936 0.04252 0.04736 0.05057 Eigenvalues --- 0.05357 0.05438 0.05462 0.05539 0.05631 Eigenvalues --- 0.05680 0.06155 0.07731 0.08529 0.08990 Eigenvalues --- 0.12483 0.12544 0.15413 0.15951 0.16000 Eigenvalues --- 0.16001 0.16018 0.16065 0.16176 0.16234 Eigenvalues --- 0.16372 0.18619 0.19712 0.21042 0.23434 Eigenvalues --- 0.27242 0.28360 0.29269 0.29402 0.33442 Eigenvalues --- 0.33912 0.33989 0.34024 0.34060 0.34140 Eigenvalues --- 0.34147 0.34209 0.34231 0.34271 0.34335 Eigenvalues --- 0.34498 0.34935 0.35803 0.44003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.33075318D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99324 0.01786 -0.02055 0.00924 0.00021 Iteration 1 RMS(Cart)= 0.00007213 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 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R2 2.05988 0.00000 0.00000 0.00000 0.00000 2.05988 R3 2.05964 0.00000 0.00000 0.00001 0.00001 2.05965 R4 2.89190 0.00000 0.00000 -0.00002 -0.00001 2.89189 R5 2.96390 0.00002 0.00000 0.00007 0.00007 2.96397 R6 2.89728 -0.00001 0.00000 -0.00002 -0.00002 2.89727 R7 2.58679 0.00000 0.00000 0.00001 0.00001 2.58681 R8 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R9 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R10 2.90185 0.00000 0.00000 0.00001 0.00001 2.90186 R11 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 R12 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R13 2.88146 0.00000 0.00000 -0.00001 0.00000 2.88146 R14 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R15 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R16 2.06015 0.00000 0.00000 0.00000 0.00001 2.06015 R17 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R18 2.05773 0.00000 0.00000 0.00000 0.00001 2.05773 R19 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 A1 1.90455 0.00000 0.00000 0.00002 0.00002 1.90457 A2 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A3 1.92852 0.00000 0.00000 -0.00001 -0.00001 1.92851 A4 1.88487 0.00000 0.00000 -0.00001 -0.00001 1.88486 A5 1.94453 0.00000 0.00000 -0.00001 0.00000 1.94452 A6 1.90841 0.00000 0.00000 0.00001 0.00001 1.90842 A7 1.95682 0.00001 0.00000 0.00002 0.00002 1.95684 A8 1.94540 0.00000 0.00000 0.00001 0.00001 1.94541 A9 1.93445 0.00000 0.00000 0.00000 0.00000 1.93445 A10 1.92557 0.00000 -0.00001 0.00000 -0.00001 1.92556 A11 1.77264 0.00000 0.00000 -0.00004 -0.00004 1.77261 A12 1.92203 0.00000 0.00000 0.00001 0.00001 1.92204 A13 1.88223 0.00000 0.00000 -0.00001 -0.00001 1.88223 A14 1.85679 0.00000 0.00000 -0.00002 -0.00002 1.85677 A15 2.00764 0.00000 0.00000 0.00001 0.00001 2.00765 A16 1.86870 0.00000 0.00000 0.00001 0.00001 1.86871 A17 1.91404 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.92859 0.00000 0.00000 0.00001 0.00001 1.92860 A19 1.88101 0.00000 0.00000 -0.00001 -0.00001 1.88100 A20 1.92791 0.00000 0.00000 0.00001 0.00001 1.92792 A21 1.99436 0.00000 0.00000 0.00000 0.00000 1.99436 A22 1.84264 0.00000 0.00000 0.00001 0.00001 1.84266 A23 1.89439 0.00000 0.00000 -0.00002 -0.00002 1.89437 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.95467 0.00000 0.00000 0.00000 0.00000 1.95467 A26 1.93062 0.00000 0.00000 -0.00003 -0.00003 1.93059 A27 1.93492 0.00000 0.00000 0.00001 0.00000 1.93493 A28 1.87819 0.00000 0.00000 0.00001 0.00001 1.87820 A29 1.88150 0.00000 0.00000 0.00001 0.00001 1.88150 A30 1.88114 0.00000 0.00000 0.00001 0.00001 1.88115 A31 1.94303 0.00000 0.00000 -0.00001 -0.00001 1.94301 A32 1.92400 0.00000 0.00000 0.00001 0.00001 1.92401 A33 1.91418 0.00000 0.00000 0.00001 0.00001 1.91419 A34 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A35 1.88365 0.00000 0.00000 0.00000 0.00000 1.88364 A36 1.89402 0.00000 0.00000 -0.00001 -0.00001 1.89402 D1 0.95059 0.00000 -0.00006 0.00001 -0.00004 0.95054 D2 3.11903 0.00000 -0.00006 0.00004 -0.00003 3.11900 D3 -1.01674 0.00000 -0.00006 0.00005 -0.00001 -1.01675 D4 -1.16971 0.00000 -0.00006 0.00000 -0.00006 -1.16976 D5 0.99873 0.00000 -0.00007 0.00003 -0.00004 0.99870 D6 -3.13703 0.00000 -0.00006 0.00004 -0.00002 -3.13705 D7 3.03133 0.00000 -0.00006 0.00001 -0.00005 3.03128 D8 -1.08342 0.00000 -0.00006 0.00004 -0.00003 -1.08345 D9 1.06400 0.00000 -0.00006 0.00005 -0.00001 1.06399 D10 -1.18905 0.00000 0.00002 0.00007 0.00009 -1.18897 D11 3.09422 0.00000 0.00002 0.00007 0.00009 3.09431 D12 0.95279 0.00000 0.00002 0.00007 0.00009 0.95288 D13 2.91470 0.00000 0.00003 0.00004 0.00006 2.91476 D14 0.91479 0.00000 0.00003 0.00004 0.00007 0.91485 D15 -1.22665 0.00000 0.00003 0.00004 0.00007 -1.22658 D16 0.87678 0.00000 0.00003 0.00005 0.00007 0.87686 D17 -1.12313 0.00000 0.00003 0.00005 0.00008 -1.12305 D18 3.01862 0.00000 0.00003 0.00005 0.00008 3.01870 D19 -1.04317 0.00000 0.00000 -0.00001 -0.00001 -1.04319 D20 3.12467 0.00000 0.00000 -0.00001 -0.00001 3.12466 D21 1.04026 0.00000 0.00000 -0.00001 -0.00002 1.04025 D22 1.14277 0.00000 -0.00001 0.00003 0.00002 1.14279 D23 -0.97257 0.00000 -0.00001 0.00003 0.00002 -0.97255 D24 -3.05698 0.00000 -0.00001 0.00002 0.00002 -3.05697 D25 3.08552 0.00000 -0.00001 -0.00001 -0.00002 3.08549 D26 0.97018 0.00000 -0.00001 -0.00001 -0.00002 0.97015 D27 -1.11423 0.00000 -0.00001 -0.00002 -0.00003 -1.11426 D28 2.50341 0.00000 -0.00001 0.00008 0.00007 2.50349 D29 0.49855 0.00000 0.00000 0.00006 0.00005 0.49861 D30 -1.67285 0.00000 -0.00001 0.00005 0.00004 -1.67281 D31 -1.65507 0.00000 0.00000 0.00008 0.00007 -1.65499 D32 2.62326 0.00000 0.00000 0.00006 0.00006 2.62331 D33 0.45185 0.00000 0.00000 0.00005 0.00005 0.45190 D34 0.40094 0.00000 0.00000 0.00009 0.00009 0.40103 D35 -1.60392 0.00000 0.00000 0.00007 0.00007 -1.60385 D36 2.50786 0.00000 0.00000 0.00006 0.00006 2.50792 D37 1.06706 0.00000 0.00000 -0.00008 -0.00009 1.06697 D38 -1.02803 0.00000 -0.00001 -0.00008 -0.00008 -1.02812 D39 -3.11386 0.00000 0.00000 -0.00007 -0.00008 -3.11393 D40 -3.11665 0.00000 -0.00001 -0.00011 -0.00011 -3.11676 D41 1.07144 0.00000 -0.00001 -0.00010 -0.00011 1.07133 D42 -1.01439 0.00000 0.00000 -0.00010 -0.00010 -1.01449 D43 -1.11032 0.00000 0.00000 -0.00010 -0.00010 -1.11042 D44 3.07777 0.00000 0.00000 -0.00009 -0.00010 3.07767 D45 0.99194 0.00000 0.00000 -0.00009 -0.00009 0.99185 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.772279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5303 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5684 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3689 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.089 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5356 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5248 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0899 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1228 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3873 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4961 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9949 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.4131 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3436 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.1175 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.4632 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.8357 -DE/DX = 0.0 ! ! A10 A(6,5,16) 110.3268 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.5651 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.1244 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8441 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.3864 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.0292 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0685 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6666 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.5 -DE/DX = 0.0 ! ! A19 A(6,9,10) 107.774 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4612 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.2684 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5755 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5404 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8172 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9945 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.6165 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.863 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6124 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8017 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.7816 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3272 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.2371 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.6744 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.0844 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9249 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5195 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.4646 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 178.7071 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -58.2549 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.0192 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 57.2233 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) -179.7386 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.6823 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -62.0753 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 60.9628 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -68.1276 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 177.286 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 54.5906 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 167.0 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 52.4136 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -70.2817 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 50.236 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -64.3504 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 172.9542 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -59.7694 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 179.0305 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 59.6026 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 65.4757 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -55.7243 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -175.1522 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 176.7871 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.5871 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -63.8408 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 143.435 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 28.565 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -95.8474 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -94.8285 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 150.3015 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 25.8891 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 22.9722 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -91.8979 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 143.6897 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 61.1383 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -58.902 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -178.4109 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.5708 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.389 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.12 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.6167 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 176.3431 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 56.8341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136985 2.083754 -0.269525 2 6 0 -0.594551 1.452932 0.491301 3 1 0 0.078059 1.379277 1.345914 4 1 0 -1.514413 1.931518 0.827043 5 6 0 -0.921656 0.072618 -0.082842 6 6 0 0.333103 -0.610009 -0.730580 7 1 0 0.598002 -0.043108 -1.624482 8 1 0 0.009957 -1.595943 -1.061433 9 6 0 1.557084 -0.725917 0.189464 10 1 0 2.049388 -1.674856 -0.029084 11 1 0 1.244950 -0.791265 1.233290 12 6 0 2.574492 0.397636 0.023511 13 1 0 2.146799 1.372404 0.253465 14 1 0 2.943888 0.432940 -1.002424 15 1 0 3.430990 0.246034 0.680723 16 6 0 -1.538276 -0.845049 0.979372 17 1 0 -0.860491 -0.988981 1.820600 18 1 0 -1.778631 -1.814601 0.545889 19 1 0 -2.456669 -0.399222 1.361034 20 8 0 -1.761846 0.179236 -1.158260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089109 0.000000 3 H 1.775436 1.090042 0.000000 4 H 1.767185 1.089914 1.763565 0.000000 5 C 2.166847 1.530328 2.179020 2.152849 0.000000 6 C 2.773069 2.570849 2.886890 3.506974 1.568428 7 H 2.626720 2.852518 3.334182 3.790966 2.167812 8 H 3.766813 3.474486 3.827779 4.281708 2.147007 9 C 3.312822 3.077015 2.820768 4.111272 2.618389 10 H 4.354904 4.128472 3.886449 5.141941 3.447268 11 H 3.526179 2.995119 2.466895 3.897777 2.678186 12 C 3.206396 3.372731 2.990744 4.440451 3.512834 13 H 2.448512 2.752827 2.339483 3.747809 3.349323 14 H 3.571290 3.973934 3.824032 5.046695 3.989724 15 H 4.124395 4.206836 3.601232 5.226784 4.422514 16 C 3.478685 2.531709 2.773899 2.780845 1.533177 17 H 3.785998 2.792973 2.591302 3.153424 2.180326 18 H 4.307792 3.475888 3.779972 3.765935 2.165942 19 H 3.768928 2.766657 3.096471 2.570085 2.159554 20 O 2.656541 2.388709 3.331101 2.659538 1.368873 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.089015 1.753316 0.000000 9 C 1.535593 2.162513 2.171472 0.000000 10 H 2.138137 2.704518 2.287193 1.091152 0.000000 11 H 2.172811 3.024094 2.727356 1.091454 1.738229 12 C 2.570569 2.610871 3.424661 1.524805 2.138627 13 H 2.861433 2.815871 3.886661 2.180553 3.061882 14 H 2.824507 2.473208 3.567605 2.164895 2.488037 15 H 3.510198 3.663795 4.258105 2.167383 2.470318 16 C 2.545828 3.462203 2.669410 3.196780 3.817970 17 H 2.841972 3.858817 3.071188 2.928221 3.515558 18 H 2.745876 3.673837 2.414610 3.526934 3.873480 19 H 3.493152 4.286156 3.658515 4.193986 4.885102 20 O 2.279173 2.415716 2.509965 3.694721 4.386138 11 12 13 14 15 11 H 0.000000 12 C 2.155164 0.000000 13 H 2.540641 1.089024 0.000000 14 H 3.063248 1.090982 1.759318 0.000000 15 H 2.481953 1.090183 1.760797 1.762154 0.000000 16 C 2.795303 4.401454 4.361631 5.064639 5.096397 17 H 2.194745 4.117201 4.132293 4.946173 4.608838 18 H 3.265238 4.910860 5.064732 5.454439 5.603976 19 H 3.724514 5.266548 5.055422 5.953524 5.961854 20 O 3.962602 4.499790 4.323670 4.715145 5.509253 16 17 18 19 20 16 C 0.000000 17 H 1.089851 0.000000 18 H 1.088903 1.774688 0.000000 19 H 1.089896 1.762612 1.768473 0.000000 20 O 2.380885 3.324271 2.622936 2.676609 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.131065 2.083829 0.270207 2 6 0 0.590466 1.454891 -0.491072 3 1 0 -0.082598 1.378627 -1.345099 4 1 0 1.508120 1.937157 -0.827585 5 6 0 0.923562 0.075844 0.082671 6 6 0 -0.327902 -0.611817 0.731458 7 1 0 -0.594266 -0.046043 1.625639 8 1 0 -0.000546 -1.596484 1.061947 9 6 0 -1.552222 -0.732520 -0.187517 10 1 0 -2.040556 -1.683427 0.031387 11 1 0 -1.240750 -0.796547 -1.231624 12 6 0 -2.573943 0.386964 -0.020579 13 1 0 -2.150333 1.363444 -0.250830 14 1 0 -2.942574 0.420720 1.005684 15 1 0 -3.430410 0.232008 -0.677049 16 6 0 1.542891 -0.839282 -0.980159 17 1 0 0.864943 -0.985842 -1.820802 18 1 0 1.787481 -1.807904 -0.546966 19 1 0 2.459168 -0.389776 -1.362593 20 8 0 1.764268 0.185720 1.157358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9724875 1.6651337 1.5993315 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28399 -10.34938 -10.29805 -10.29275 -10.27778 Alpha occ. eigenvalues -- -10.27759 -10.27596 -1.13187 -0.90974 -0.85737 Alpha occ. eigenvalues -- -0.79798 -0.79073 -0.70358 -0.63656 -0.57733 Alpha occ. eigenvalues -- -0.56149 -0.54787 -0.52402 -0.51016 -0.49954 Alpha occ. eigenvalues -- -0.47795 -0.47184 -0.45805 -0.44719 -0.44038 Alpha occ. eigenvalues -- -0.42594 -0.42089 -0.37611 -0.36151 Alpha virt. eigenvalues -- 0.02922 0.03714 0.03835 0.04186 0.05304 Alpha virt. eigenvalues -- 0.05533 0.05744 0.06092 0.06463 0.07540 Alpha virt. eigenvalues -- 0.08154 0.08373 0.09328 0.09895 0.11262 Alpha virt. eigenvalues -- 0.11647 0.11799 0.12069 0.12381 0.12831 Alpha virt. eigenvalues -- 0.13275 0.13659 0.14172 0.14432 0.14726 Alpha virt. eigenvalues -- 0.15220 0.15704 0.15842 0.16486 0.17013 Alpha virt. eigenvalues -- 0.17511 0.17671 0.18812 0.19159 0.19642 Alpha virt. eigenvalues -- 0.20776 0.21187 0.21377 0.22423 0.23151 Alpha virt. eigenvalues -- 0.23964 0.24466 0.25463 0.25934 0.26601 Alpha virt. eigenvalues -- 0.27342 0.27627 0.27874 0.28303 0.28890 Alpha virt. eigenvalues -- 0.29337 0.29936 0.30521 0.31086 0.31694 Alpha virt. eigenvalues -- 0.31942 0.32695 0.33028 0.33466 0.33972 Alpha virt. eigenvalues -- 0.34482 0.34648 0.35236 0.35500 0.35977 Alpha virt. eigenvalues -- 0.36607 0.36977 0.37768 0.37868 0.38486 Alpha virt. eigenvalues -- 0.38739 0.39175 0.39998 0.40316 0.40784 Alpha virt. eigenvalues -- 0.41322 0.41782 0.42355 0.42392 0.42703 Alpha virt. eigenvalues -- 0.43360 0.44003 0.44145 0.44568 0.44709 Alpha virt. eigenvalues -- 0.45280 0.45503 0.46260 0.47159 0.47710 Alpha virt. eigenvalues -- 0.48190 0.48650 0.49460 0.50088 0.50952 Alpha virt. eigenvalues -- 0.51183 0.51663 0.52104 0.52973 0.53310 Alpha virt. eigenvalues -- 0.53633 0.54252 0.55524 0.55628 0.55715 Alpha virt. eigenvalues -- 0.56881 0.57245 0.57530 0.58100 0.58410 Alpha virt. eigenvalues -- 0.59587 0.60196 0.60361 0.60659 0.61388 Alpha virt. eigenvalues -- 0.62523 0.62787 0.63268 0.63925 0.64675 Alpha virt. eigenvalues -- 0.65175 0.66022 0.66527 0.67225 0.68033 Alpha virt. eigenvalues -- 0.68672 0.69988 0.70798 0.71545 0.72133 Alpha virt. eigenvalues -- 0.72804 0.73045 0.73602 0.75154 0.75358 Alpha virt. eigenvalues -- 0.76311 0.76930 0.77436 0.78112 0.78599 Alpha virt. eigenvalues -- 0.79639 0.81231 0.81424 0.81906 0.82174 Alpha virt. eigenvalues -- 0.82530 0.83222 0.84048 0.84339 0.84964 Alpha virt. eigenvalues -- 0.85349 0.86396 0.87503 0.88121 0.88456 Alpha virt. eigenvalues -- 0.89515 0.89710 0.90617 0.91050 0.91726 Alpha virt. eigenvalues -- 0.91878 0.92685 0.93086 0.93852 0.94454 Alpha virt. eigenvalues -- 0.95372 0.95632 0.97058 0.97489 0.98205 Alpha virt. eigenvalues -- 0.99146 0.99960 1.01141 1.01502 1.01610 Alpha virt. eigenvalues -- 1.02490 1.02990 1.04273 1.05029 1.05551 Alpha virt. eigenvalues -- 1.06029 1.06289 1.07619 1.07815 1.09524 Alpha virt. eigenvalues -- 1.09857 1.10953 1.11279 1.12274 1.12908 Alpha virt. eigenvalues -- 1.13421 1.13538 1.14083 1.15743 1.15906 Alpha virt. eigenvalues -- 1.16650 1.17247 1.17755 1.18436 1.18831 Alpha virt. eigenvalues -- 1.19671 1.20233 1.21924 1.22341 1.23249 Alpha virt. eigenvalues -- 1.23303 1.24649 1.25061 1.25247 1.27440 Alpha virt. eigenvalues -- 1.28774 1.29657 1.29745 1.30634 1.31156 Alpha virt. eigenvalues -- 1.31789 1.33659 1.34051 1.34811 1.35184 Alpha virt. eigenvalues -- 1.36638 1.37025 1.37961 1.38268 1.38757 Alpha virt. eigenvalues -- 1.39774 1.40846 1.41723 1.42149 1.42986 Alpha virt. eigenvalues -- 1.43874 1.44021 1.46209 1.46653 1.47360 Alpha virt. eigenvalues -- 1.47746 1.48862 1.50395 1.51668 1.52167 Alpha virt. eigenvalues -- 1.52692 1.53350 1.54096 1.54469 1.56258 Alpha virt. eigenvalues -- 1.56402 1.56818 1.57835 1.58192 1.59333 Alpha virt. eigenvalues -- 1.59673 1.60905 1.61086 1.61613 1.63036 Alpha virt. eigenvalues -- 1.63076 1.63314 1.64529 1.65695 1.65896 Alpha virt. eigenvalues -- 1.66608 1.67542 1.67785 1.68408 1.68963 Alpha virt. eigenvalues -- 1.69052 1.69740 1.71227 1.71759 1.73137 Alpha virt. eigenvalues -- 1.73336 1.74926 1.75424 1.75783 1.76611 Alpha virt. eigenvalues -- 1.77896 1.78606 1.78856 1.80354 1.80861 Alpha virt. eigenvalues -- 1.81177 1.82162 1.83085 1.83995 1.84845 Alpha virt. eigenvalues -- 1.86294 1.86584 1.88803 1.89360 1.90436 Alpha virt. eigenvalues -- 1.91173 1.91969 1.92867 1.93546 1.94503 Alpha virt. eigenvalues -- 1.95238 1.97031 1.97577 1.98108 1.99196 Alpha virt. eigenvalues -- 2.00236 2.01461 2.03085 2.03441 2.05034 Alpha virt. eigenvalues -- 2.05824 2.07539 2.07852 2.09228 2.09703 Alpha virt. eigenvalues -- 2.11221 2.11890 2.13137 2.13714 2.15355 Alpha virt. eigenvalues -- 2.16436 2.17148 2.17804 2.19144 2.19420 Alpha virt. eigenvalues -- 2.20584 2.21270 2.23272 2.24005 2.25603 Alpha virt. eigenvalues -- 2.25880 2.27146 2.29012 2.29151 2.30743 Alpha virt. eigenvalues -- 2.31711 2.32394 2.34542 2.35651 2.36562 Alpha virt. eigenvalues -- 2.38038 2.39873 2.40680 2.42200 2.44356 Alpha virt. eigenvalues -- 2.45970 2.47572 2.51831 2.52921 2.54412 Alpha virt. eigenvalues -- 2.57915 2.61401 2.63449 2.65317 2.67885 Alpha virt. eigenvalues -- 2.70304 2.71987 2.74051 2.76187 2.79939 Alpha virt. eigenvalues -- 2.85158 2.89618 2.91293 2.94535 2.99285 Alpha virt. eigenvalues -- 3.00515 3.03198 3.06748 3.08014 3.10767 Alpha virt. eigenvalues -- 3.15120 3.18450 3.23485 3.24294 3.25627 Alpha virt. eigenvalues -- 3.26513 3.28031 3.29384 3.31045 3.34548 Alpha virt. eigenvalues -- 3.34955 3.35090 3.36481 3.38280 3.39497 Alpha virt. eigenvalues -- 3.40093 3.41898 3.43392 3.43591 3.44080 Alpha virt. eigenvalues -- 3.46939 3.47279 3.49626 3.50260 3.51709 Alpha virt. eigenvalues -- 3.53057 3.53960 3.54775 3.56335 3.56638 Alpha virt. eigenvalues -- 3.57428 3.58182 3.59173 3.60584 3.62392 Alpha virt. eigenvalues -- 3.64237 3.64448 3.64795 3.65315 3.66427 Alpha virt. eigenvalues -- 3.68505 3.69040 3.71012 3.71670 3.73660 Alpha virt. eigenvalues -- 3.73976 3.74363 3.75300 3.76074 3.77480 Alpha virt. eigenvalues -- 3.78995 3.79405 3.80674 3.80728 3.82602 Alpha virt. eigenvalues -- 3.84022 3.85152 3.86710 3.87084 3.88404 Alpha virt. eigenvalues -- 3.89398 3.92850 3.93613 3.94054 3.94995 Alpha virt. eigenvalues -- 3.95128 3.97638 3.99605 4.00595 4.01232 Alpha virt. eigenvalues -- 4.02446 4.03546 4.04564 4.05066 4.07014 Alpha virt. eigenvalues -- 4.07555 4.07905 4.09591 4.10046 4.10795 Alpha virt. eigenvalues -- 4.12573 4.15279 4.16197 4.17597 4.19611 Alpha virt. eigenvalues -- 4.21201 4.22563 4.24160 4.25179 4.26588 Alpha virt. eigenvalues -- 4.28376 4.30481 4.31512 4.32461 4.34512 Alpha virt. eigenvalues -- 4.38232 4.38849 4.41707 4.43004 4.44099 Alpha virt. eigenvalues -- 4.44939 4.46529 4.47942 4.49808 4.50676 Alpha virt. eigenvalues -- 4.51188 4.53868 4.57097 4.57988 4.59019 Alpha virt. eigenvalues -- 4.60001 4.60655 4.61095 4.63809 4.65031 Alpha virt. eigenvalues -- 4.66774 4.67777 4.68698 4.69393 4.70648 Alpha virt. eigenvalues -- 4.72528 4.73309 4.73929 4.74469 4.76949 Alpha virt. eigenvalues -- 4.79757 4.81167 4.82018 4.85124 4.85968 Alpha virt. eigenvalues -- 4.86475 4.91002 4.93819 4.95217 4.96332 Alpha virt. eigenvalues -- 4.97607 4.98300 4.99390 5.01322 5.02963 Alpha virt. eigenvalues -- 5.03677 5.04533 5.04893 5.07375 5.08374 Alpha virt. eigenvalues -- 5.10997 5.11433 5.13937 5.14327 5.15491 Alpha virt. eigenvalues -- 5.16427 5.18686 5.22042 5.22914 5.24520 Alpha virt. eigenvalues -- 5.25231 5.27114 5.28148 5.29168 5.30316 Alpha virt. eigenvalues -- 5.31976 5.34418 5.36579 5.38153 5.38852 Alpha virt. eigenvalues -- 5.41519 5.42286 5.43236 5.46330 5.48250 Alpha virt. eigenvalues -- 5.48747 5.51460 5.52818 5.53566 5.55563 Alpha virt. eigenvalues -- 5.59485 5.61753 5.63837 5.67138 5.69365 Alpha virt. eigenvalues -- 5.75084 5.79144 5.81400 5.84969 5.87977 Alpha virt. eigenvalues -- 5.89373 5.90630 5.95335 5.98017 5.98885 Alpha virt. eigenvalues -- 5.99808 6.00249 6.02525 6.04813 6.06773 Alpha virt. eigenvalues -- 6.08913 6.11580 6.13832 6.32853 6.35715 Alpha virt. eigenvalues -- 6.37744 6.43060 6.52737 6.54857 6.59902 Alpha virt. eigenvalues -- 6.61794 6.64480 6.69837 6.73426 6.75814 Alpha virt. eigenvalues -- 6.77314 6.78187 6.79592 6.83948 7.11048 Alpha virt. eigenvalues -- 7.12198 7.17628 7.51704 7.56299 7.58512 Alpha virt. eigenvalues -- 15.12059 17.15348 17.44300 17.66291 18.03771 Alpha virt. eigenvalues -- 18.39170 19.34274 Beta occ. eigenvalues -- -19.26442 -10.34981 -10.29605 -10.29236 -10.27760 Beta occ. eigenvalues -- -10.27732 -10.27571 -1.08140 -0.90183 -0.84953 Beta occ. eigenvalues -- -0.79634 -0.78686 -0.69765 -0.62852 -0.56783 Beta occ. eigenvalues -- -0.55843 -0.53275 -0.51742 -0.50806 -0.49059 Beta occ. eigenvalues -- -0.47246 -0.46285 -0.44525 -0.44442 -0.42361 Beta occ. eigenvalues -- -0.42185 -0.40741 -0.34201 Beta virt. eigenvalues -- -0.05604 0.02954 0.03754 0.03867 0.04206 Beta virt. eigenvalues -- 0.05331 0.05584 0.05754 0.06089 0.06495 Beta virt. eigenvalues -- 0.07571 0.08172 0.08424 0.09334 0.09951 Beta virt. eigenvalues -- 0.11293 0.11690 0.11833 0.12142 0.12407 Beta virt. eigenvalues -- 0.12858 0.13305 0.13666 0.14366 0.14472 Beta virt. eigenvalues -- 0.14758 0.15278 0.15738 0.15863 0.16548 Beta virt. eigenvalues -- 0.17040 0.17544 0.17721 0.18840 0.19183 Beta virt. eigenvalues -- 0.19749 0.20799 0.21236 0.21408 0.22478 Beta virt. eigenvalues -- 0.23224 0.24174 0.24505 0.25459 0.25956 Beta virt. eigenvalues -- 0.26671 0.27392 0.27751 0.27989 0.28414 Beta virt. eigenvalues -- 0.29074 0.29408 0.30415 0.30666 0.31213 Beta virt. eigenvalues -- 0.31831 0.32017 0.32743 0.33100 0.33521 Beta virt. eigenvalues -- 0.34013 0.34534 0.34690 0.35260 0.35669 Beta virt. eigenvalues -- 0.36003 0.36650 0.37133 0.37808 0.38008 Beta virt. eigenvalues -- 0.38591 0.38893 0.39218 0.40026 0.40415 Beta virt. eigenvalues -- 0.40827 0.41416 0.41856 0.42416 0.42501 Beta virt. eigenvalues -- 0.42738 0.43454 0.44022 0.44261 0.44672 Beta virt. eigenvalues -- 0.44705 0.45390 0.45578 0.46285 0.47219 Beta virt. eigenvalues -- 0.47715 0.48240 0.48713 0.49541 0.50252 Beta virt. eigenvalues -- 0.50996 0.51202 0.51681 0.52167 0.53018 Beta virt. eigenvalues -- 0.53366 0.53685 0.54349 0.55568 0.55674 Beta virt. eigenvalues -- 0.55748 0.56920 0.57328 0.57547 0.58122 Beta virt. eigenvalues -- 0.58430 0.59652 0.60256 0.60521 0.60699 Beta virt. eigenvalues -- 0.61441 0.62606 0.62819 0.63368 0.63974 Beta virt. eigenvalues -- 0.64731 0.65279 0.66213 0.66577 0.67470 Beta virt. eigenvalues -- 0.68180 0.68996 0.70065 0.70823 0.71649 Beta virt. eigenvalues -- 0.72256 0.72836 0.73100 0.73630 0.75294 Beta virt. eigenvalues -- 0.75484 0.76413 0.76983 0.77551 0.78186 Beta virt. eigenvalues -- 0.78655 0.79704 0.81249 0.81536 0.81934 Beta virt. eigenvalues -- 0.82194 0.82570 0.83279 0.84068 0.84356 Beta virt. eigenvalues -- 0.85006 0.85393 0.86442 0.87576 0.88182 Beta virt. eigenvalues -- 0.88533 0.89556 0.89769 0.90629 0.91083 Beta virt. eigenvalues -- 0.91758 0.91941 0.92703 0.93115 0.93894 Beta virt. eigenvalues -- 0.94499 0.95528 0.95740 0.97144 0.97621 Beta virt. eigenvalues -- 0.98287 0.99250 1.00029 1.01247 1.01566 Beta virt. eigenvalues -- 1.01624 1.02563 1.03107 1.04504 1.05072 Beta virt. eigenvalues -- 1.05621 1.06089 1.06378 1.07741 1.07900 Beta virt. eigenvalues -- 1.09641 1.10003 1.11036 1.11406 1.12319 Beta virt. eigenvalues -- 1.12891 1.13449 1.13549 1.14198 1.15765 Beta virt. eigenvalues -- 1.15945 1.16706 1.17334 1.17912 1.18476 Beta virt. eigenvalues -- 1.19011 1.19747 1.20284 1.22017 1.22373 Beta virt. eigenvalues -- 1.23259 1.23347 1.24660 1.25101 1.25287 Beta virt. eigenvalues -- 1.27468 1.28808 1.29760 1.29854 1.30643 Beta virt. eigenvalues -- 1.31215 1.31959 1.33736 1.34115 1.34824 Beta virt. eigenvalues -- 1.35202 1.36784 1.37183 1.37999 1.38324 Beta virt. eigenvalues -- 1.38934 1.40070 1.40950 1.42108 1.42232 Beta virt. eigenvalues -- 1.43054 1.43960 1.44116 1.46267 1.46811 Beta virt. eigenvalues -- 1.47630 1.47859 1.48908 1.50502 1.51750 Beta virt. eigenvalues -- 1.52209 1.52804 1.53386 1.54209 1.54492 Beta virt. eigenvalues -- 1.56313 1.56450 1.56872 1.57901 1.58262 Beta virt. eigenvalues -- 1.59368 1.59765 1.60929 1.61124 1.61656 Beta virt. eigenvalues -- 1.63087 1.63203 1.63399 1.64625 1.65805 Beta virt. eigenvalues -- 1.65989 1.66723 1.67587 1.67835 1.68516 Beta virt. eigenvalues -- 1.69089 1.69123 1.69901 1.71273 1.71852 Beta virt. eigenvalues -- 1.73171 1.73415 1.74982 1.75469 1.75918 Beta virt. eigenvalues -- 1.76753 1.78031 1.78675 1.78984 1.80516 Beta virt. eigenvalues -- 1.80967 1.81258 1.82209 1.83172 1.84061 Beta virt. eigenvalues -- 1.84926 1.86458 1.86629 1.88873 1.89485 Beta virt. eigenvalues -- 1.90558 1.91299 1.92283 1.92953 1.93637 Beta virt. eigenvalues -- 1.94715 1.95360 1.97315 1.97706 1.98292 Beta virt. eigenvalues -- 1.99283 2.00405 2.01648 2.03233 2.03627 Beta virt. eigenvalues -- 2.05129 2.06032 2.07667 2.08020 2.09456 Beta virt. eigenvalues -- 2.09853 2.11393 2.12221 2.13406 2.13787 Beta virt. eigenvalues -- 2.15537 2.16602 2.17299 2.18210 2.19425 Beta virt. eigenvalues -- 2.19498 2.20642 2.21500 2.23416 2.24214 Beta virt. eigenvalues -- 2.25716 2.26056 2.27290 2.29233 2.29543 Beta virt. eigenvalues -- 2.30976 2.32074 2.32476 2.34656 2.35893 Beta virt. eigenvalues -- 2.36777 2.38244 2.40257 2.40942 2.42406 Beta virt. eigenvalues -- 2.44535 2.46377 2.47749 2.52149 2.53144 Beta virt. eigenvalues -- 2.54807 2.58375 2.61757 2.64695 2.66092 Beta virt. eigenvalues -- 2.68850 2.70611 2.72710 2.74688 2.76948 Beta virt. eigenvalues -- 2.80461 2.85616 2.90466 2.92458 2.95035 Beta virt. eigenvalues -- 2.99752 3.01577 3.03938 3.07130 3.08430 Beta virt. eigenvalues -- 3.10989 3.15262 3.18673 3.23738 3.24396 Beta virt. eigenvalues -- 3.25816 3.26623 3.28288 3.29509 3.31274 Beta virt. eigenvalues -- 3.34784 3.35074 3.35187 3.36608 3.38408 Beta virt. eigenvalues -- 3.39672 3.40213 3.42019 3.43490 3.43655 Beta virt. eigenvalues -- 3.44196 3.47047 3.47394 3.49714 3.50357 Beta virt. eigenvalues -- 3.51793 3.53148 3.54134 3.54883 3.56463 Beta virt. eigenvalues -- 3.56699 3.57601 3.58381 3.59351 3.60671 Beta virt. eigenvalues -- 3.62521 3.64349 3.64527 3.64905 3.65415 Beta virt. eigenvalues -- 3.66578 3.68574 3.69136 3.71129 3.71861 Beta virt. eigenvalues -- 3.73796 3.74089 3.74461 3.75402 3.76143 Beta virt. eigenvalues -- 3.77606 3.79087 3.79523 3.80796 3.80944 Beta virt. eigenvalues -- 3.82711 3.84158 3.85229 3.86811 3.87319 Beta virt. eigenvalues -- 3.88545 3.89534 3.93014 3.93737 3.94225 Beta virt. eigenvalues -- 3.95144 3.95296 3.97765 3.99739 4.00744 Beta virt. eigenvalues -- 4.01322 4.02636 4.03685 4.04726 4.05179 Beta virt. eigenvalues -- 4.07081 4.07669 4.08075 4.09803 4.10133 Beta virt. eigenvalues -- 4.10888 4.12721 4.15400 4.16307 4.17797 Beta virt. eigenvalues -- 4.19892 4.21370 4.22653 4.24266 4.25350 Beta virt. eigenvalues -- 4.26688 4.28490 4.30820 4.31770 4.32571 Beta virt. eigenvalues -- 4.34793 4.38586 4.39137 4.41816 4.43286 Beta virt. eigenvalues -- 4.44194 4.45115 4.46742 4.48087 4.49915 Beta virt. eigenvalues -- 4.50802 4.51371 4.54245 4.57160 4.58039 Beta virt. eigenvalues -- 4.59105 4.60089 4.60751 4.61234 4.63855 Beta virt. eigenvalues -- 4.65089 4.66855 4.67949 4.68764 4.69476 Beta virt. eigenvalues -- 4.70811 4.72651 4.73387 4.74012 4.74629 Beta virt. eigenvalues -- 4.77340 4.79800 4.81306 4.82218 4.85247 Beta virt. eigenvalues -- 4.86126 4.86598 4.91099 4.93953 4.95404 Beta virt. eigenvalues -- 4.96613 4.97985 4.98431 4.99718 5.01581 Beta virt. eigenvalues -- 5.03222 5.03943 5.04593 5.05045 5.07506 Beta virt. eigenvalues -- 5.08739 5.11117 5.11954 5.14199 5.14565 Beta virt. eigenvalues -- 5.15711 5.17038 5.18753 5.22173 5.23299 Beta virt. eigenvalues -- 5.24660 5.25407 5.27200 5.28292 5.29716 Beta virt. eigenvalues -- 5.30818 5.32141 5.34528 5.36750 5.38269 Beta virt. eigenvalues -- 5.38973 5.41690 5.42434 5.43293 5.46474 Beta virt. eigenvalues -- 5.48336 5.48838 5.51634 5.53363 5.53660 Beta virt. eigenvalues -- 5.55649 5.59581 5.61855 5.63945 5.67281 Beta virt. eigenvalues -- 5.69664 5.75231 5.79214 5.81474 5.85041 Beta virt. eigenvalues -- 5.88105 5.89458 5.91002 5.95549 5.98121 Beta virt. eigenvalues -- 5.99079 6.00059 6.00531 6.03862 6.04952 Beta virt. eigenvalues -- 6.06859 6.09068 6.11796 6.14033 6.33168 Beta virt. eigenvalues -- 6.36177 6.43701 6.48536 6.52983 6.55010 Beta virt. eigenvalues -- 6.60040 6.61989 6.64588 6.70552 6.74443 Beta virt. eigenvalues -- 6.77612 6.79888 6.81611 6.83893 6.85134 Beta virt. eigenvalues -- 7.17522 7.18668 7.21301 7.58082 7.58927 Beta virt. eigenvalues -- 7.61335 15.15158 17.15377 17.44356 17.66355 Beta virt. eigenvalues -- 18.03952 18.39290 19.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429073 0.442056 -0.019591 -0.015638 -0.048702 -0.058961 2 C 0.442056 6.475014 0.286137 0.568074 -0.371150 0.010835 3 H -0.019591 0.286137 0.440064 -0.035326 0.058858 -0.019589 4 H -0.015638 0.568074 -0.035326 0.482700 -0.182958 0.025609 5 C -0.048702 -0.371150 0.058858 -0.182958 5.973393 -0.248714 6 C -0.058961 0.010835 -0.019589 0.025609 -0.248714 6.022874 7 H -0.025269 -0.053241 0.006972 -0.003533 -0.064849 0.442086 8 H -0.002028 0.022162 0.001712 0.004019 -0.100158 0.486291 9 C -0.002017 -0.053985 -0.005661 -0.002996 0.186138 -0.129328 10 H 0.001225 0.012168 0.003861 0.000011 -0.030508 -0.104064 11 H -0.005239 -0.023407 0.001422 -0.000617 0.062163 0.054973 12 C 0.005029 0.018251 -0.013912 0.003911 -0.036380 0.056164 13 H -0.000725 0.007040 0.003696 -0.000422 0.007661 -0.036754 14 H 0.000474 0.002245 -0.000772 0.000671 -0.001526 0.008482 15 H -0.000138 0.000020 -0.003188 0.000088 -0.001676 0.007636 16 C 0.015696 -0.148675 -0.021921 -0.068144 -0.215801 -0.012130 17 H -0.002283 -0.013649 -0.006278 0.001786 0.033929 -0.005747 18 H 0.003823 -0.000799 0.000409 -0.006663 -0.103553 -0.030787 19 H 0.000968 -0.042226 -0.000113 -0.017608 -0.085978 -0.002446 20 O -0.005025 0.107928 -0.009779 0.037524 -1.021940 0.212854 7 8 9 10 11 12 1 H -0.025269 -0.002028 -0.002017 0.001225 -0.005239 0.005029 2 C -0.053241 0.022162 -0.053985 0.012168 -0.023407 0.018251 3 H 0.006972 0.001712 -0.005661 0.003861 0.001422 -0.013912 4 H -0.003533 0.004019 -0.002996 0.000011 -0.000617 0.003911 5 C -0.064849 -0.100158 0.186138 -0.030508 0.062163 -0.036380 6 C 0.442086 0.486291 -0.129328 -0.104064 0.054973 0.056164 7 H 0.445977 -0.037034 -0.027398 -0.001691 -0.000600 -0.008503 8 H -0.037034 0.534461 -0.078596 -0.011429 -0.006665 0.011061 9 C -0.027398 -0.078596 5.735320 0.449136 0.364009 -0.014966 10 H -0.001691 -0.011429 0.449136 0.627791 -0.093088 -0.118475 11 H -0.000600 -0.006665 0.364009 -0.093088 0.453118 0.024786 12 C -0.008503 0.011061 -0.014966 -0.118475 0.024786 5.819811 13 H -0.006448 0.002080 0.013979 0.010131 -0.006436 0.307355 14 H -0.007034 0.003890 0.000436 -0.016649 0.005538 0.439520 15 H 0.002595 -0.000313 -0.034036 -0.016995 0.002051 0.465846 16 C 0.022556 -0.059179 -0.029225 0.007742 -0.004800 -0.000114 17 H -0.001600 0.015748 -0.006569 -0.002655 -0.005889 -0.001043 18 H 0.000365 -0.027878 0.005802 0.000876 -0.000848 0.000270 19 H 0.002945 -0.008806 0.003640 -0.000154 0.001246 -0.000155 20 O 0.008640 0.030880 -0.013614 -0.000186 -0.002155 -0.000565 13 14 15 16 17 18 1 H -0.000725 0.000474 -0.000138 0.015696 -0.002283 0.003823 2 C 0.007040 0.002245 0.000020 -0.148675 -0.013649 -0.000799 3 H 0.003696 -0.000772 -0.003188 -0.021921 -0.006278 0.000409 4 H -0.000422 0.000671 0.000088 -0.068144 0.001786 -0.006663 5 C 0.007661 -0.001526 -0.001676 -0.215801 0.033929 -0.103553 6 C -0.036754 0.008482 0.007636 -0.012130 -0.005747 -0.030787 7 H -0.006448 -0.007034 0.002595 0.022556 -0.001600 0.000365 8 H 0.002080 0.003890 -0.000313 -0.059179 0.015748 -0.027878 9 C 0.013979 0.000436 -0.034036 -0.029225 -0.006569 0.005802 10 H 0.010131 -0.016649 -0.016995 0.007742 -0.002655 0.000876 11 H -0.006436 0.005538 0.002051 -0.004800 -0.005889 -0.000848 12 C 0.307355 0.439520 0.465846 -0.000114 -0.001043 0.000270 13 H 0.356001 0.001618 -0.014340 0.003061 0.000488 0.000209 14 H 0.001618 0.357175 0.012939 -0.001471 -0.000185 -0.000088 15 H -0.014340 0.012939 0.364174 0.000206 0.000297 -0.000103 16 C 0.003061 -0.001471 0.000206 6.473651 0.329933 0.482368 17 H 0.000488 -0.000185 0.000297 0.329933 0.393940 -0.023435 18 H 0.000209 -0.000088 -0.000103 0.482368 -0.023435 0.387707 19 H -0.000040 -0.000056 0.000023 0.513027 -0.021975 0.027396 20 O -0.000447 0.000159 0.000108 0.056665 -0.007758 0.019896 19 20 1 H 0.000968 -0.005025 2 C -0.042226 0.107928 3 H -0.000113 -0.009779 4 H -0.017608 0.037524 5 C -0.085978 -1.021940 6 C -0.002446 0.212854 7 H 0.002945 0.008640 8 H -0.008806 0.030880 9 C 0.003640 -0.013614 10 H -0.000154 -0.000186 11 H 0.001246 -0.002155 12 C -0.000155 -0.000565 13 H -0.000040 -0.000447 14 H -0.000056 0.000159 15 H 0.000023 0.000108 16 C 0.513027 0.056665 17 H -0.021975 -0.007758 18 H 0.027396 0.019896 19 H 0.390813 0.015112 20 O 0.015112 9.570081 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.015788 0.003138 -0.006602 -0.000120 -0.002924 -0.007551 2 C 0.003138 0.001075 -0.004586 -0.002797 0.011570 0.001097 3 H -0.006602 -0.004586 0.014356 -0.003495 -0.001845 0.003298 4 H -0.000120 -0.002797 -0.003495 -0.000153 0.001537 0.001037 5 C -0.002924 0.011570 -0.001845 0.001537 0.190001 -0.062727 6 C -0.007551 0.001097 0.003298 0.001037 -0.062727 0.161482 7 H -0.005159 0.002539 0.004584 -0.000570 -0.067582 0.027207 8 H -0.001054 -0.000687 0.001434 -0.000347 -0.042867 0.019292 9 C 0.001547 -0.001735 -0.003250 0.000242 0.037606 -0.033869 10 H 0.000182 -0.000086 -0.000844 0.000130 0.009133 -0.010631 11 H -0.000010 -0.000009 -0.000169 0.000507 0.003125 -0.005317 12 C 0.000946 -0.000316 -0.000596 -0.000005 0.004723 -0.005589 13 H 0.000238 0.000483 -0.001834 0.000460 0.003094 -0.003710 14 H -0.000071 -0.000443 -0.000309 0.000023 0.001009 -0.001960 15 H -0.000192 0.000101 0.000802 -0.000132 -0.002303 0.004809 16 C 0.000481 0.010850 -0.001209 0.001690 -0.005198 -0.000863 17 H -0.000939 0.000939 0.003690 -0.001608 0.001122 0.004379 18 H 0.000720 0.000716 -0.001057 0.000416 -0.004317 -0.006444 19 H 0.000482 0.000793 -0.001499 0.000849 -0.002846 -0.001624 20 O 0.000943 -0.005052 -0.003817 0.002327 -0.211567 0.036398 7 8 9 10 11 12 1 H -0.005159 -0.001054 0.001547 0.000182 -0.000010 0.000946 2 C 0.002539 -0.000687 -0.001735 -0.000086 -0.000009 -0.000316 3 H 0.004584 0.001434 -0.003250 -0.000844 -0.000169 -0.000596 4 H -0.000570 -0.000347 0.000242 0.000130 0.000507 -0.000005 5 C -0.067582 -0.042867 0.037606 0.009133 0.003125 0.004723 6 C 0.027207 0.019292 -0.033869 -0.010631 -0.005317 -0.005589 7 H 0.033005 0.012266 -0.011630 -0.003563 -0.002053 -0.003300 8 H 0.012266 0.011689 -0.009770 -0.005644 -0.001227 -0.001248 9 C -0.011630 -0.009770 0.034712 0.011444 0.002070 0.002781 10 H -0.003563 -0.005644 0.011444 0.007404 0.001344 0.000139 11 H -0.002053 -0.001227 0.002070 0.001344 0.003233 0.002266 12 C -0.003300 -0.001248 0.002781 0.000139 0.002266 0.000900 13 H -0.002790 -0.000894 0.002391 0.000702 0.000903 -0.000186 14 H -0.001058 -0.000424 0.001507 0.000650 0.000373 0.000208 15 H 0.001497 0.000674 -0.002896 -0.000789 -0.001688 -0.000268 16 C -0.000965 -0.001002 0.000519 0.000252 0.000113 0.000707 17 H 0.002574 0.004388 -0.003834 -0.001361 -0.000999 -0.000416 18 H -0.002085 -0.004486 0.002977 0.000601 0.000249 0.000361 19 H -0.000663 -0.000617 0.000679 0.000094 0.000385 0.000137 20 O 0.033599 0.021636 -0.009834 -0.001745 0.000049 -0.000321 13 14 15 16 17 18 1 H 0.000238 -0.000071 -0.000192 0.000481 -0.000939 0.000720 2 C 0.000483 -0.000443 0.000101 0.010850 0.000939 0.000716 3 H -0.001834 -0.000309 0.000802 -0.001209 0.003690 -0.001057 4 H 0.000460 0.000023 -0.000132 0.001690 -0.001608 0.000416 5 C 0.003094 0.001009 -0.002303 -0.005198 0.001122 -0.004317 6 C -0.003710 -0.001960 0.004809 -0.000863 0.004379 -0.006444 7 H -0.002790 -0.001058 0.001497 -0.000965 0.002574 -0.002085 8 H -0.000894 -0.000424 0.000674 -0.001002 0.004388 -0.004486 9 C 0.002391 0.001507 -0.002896 0.000519 -0.003834 0.002977 10 H 0.000702 0.000650 -0.000789 0.000252 -0.001361 0.000601 11 H 0.000903 0.000373 -0.001688 0.000113 -0.000999 0.000249 12 C -0.000186 0.000208 -0.000268 0.000707 -0.000416 0.000361 13 H 0.004100 0.000381 -0.002441 0.000072 -0.000471 0.000106 14 H 0.000381 -0.000044 -0.000516 0.000208 -0.000176 0.000081 15 H -0.002441 -0.000516 0.003930 -0.000059 0.000373 -0.000094 16 C 0.000072 0.000208 -0.000059 0.031033 -0.009984 0.004742 17 H -0.000471 -0.000176 0.000373 -0.009984 0.017017 -0.007827 18 H 0.000106 0.000081 -0.000094 0.004742 -0.007827 0.010879 19 H 0.000086 0.000051 -0.000053 0.002881 -0.005080 0.002750 20 O -0.000360 -0.000289 0.000234 -0.000956 -0.004644 0.002629 19 20 1 H 0.000482 0.000943 2 C 0.000793 -0.005052 3 H -0.001499 -0.003817 4 H 0.000849 0.002327 5 C -0.002846 -0.211567 6 C -0.001624 0.036398 7 H -0.000663 0.033599 8 H -0.000617 0.021636 9 C 0.000679 -0.009834 10 H 0.000094 -0.001745 11 H 0.000385 0.000049 12 C 0.000137 -0.000321 13 H 0.000086 -0.000360 14 H 0.000051 -0.000289 15 H -0.000053 0.000234 16 C 0.002881 -0.000956 17 H -0.005080 -0.004644 18 H 0.002750 0.002629 19 H 0.001848 0.002828 20 O 0.002828 1.062538 Mulliken charges and spin densities: 1 2 1 H 0.287272 -0.000157 2 C -1.244797 0.017589 3 H 0.332999 -0.002950 4 H 0.209513 -0.000009 5 C 2.191751 -0.141257 6 C -0.679283 0.118714 7 H 0.305064 0.015853 8 H 0.219779 0.001112 9 C -0.360069 0.021658 10 H 0.282952 0.007412 11 H 0.180437 0.003146 12 C -0.957892 0.000926 13 H 0.352294 0.000329 14 H 0.194635 -0.000800 15 H 0.214806 0.000989 16 C -1.343446 0.033311 17 H 0.322945 -0.002859 18 H 0.265032 0.000917 19 H 0.224386 0.001479 20 O -0.998379 0.924596 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.415013 0.014474 5 C 2.191751 -0.141257 6 C -0.154441 0.135679 9 C 0.103321 0.032216 12 C -0.196156 0.001445 16 C -0.531082 0.032848 20 O -0.998379 0.924596 Electronic spatial extent (au): = 915.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6935 Y= -0.4043 Z= -1.5175 Tot= 2.3096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3040 YY= -45.2258 ZZ= -47.5000 XY= 0.2672 XZ= -3.8717 YZ= -0.7021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2940 YY= 1.7841 ZZ= -0.4901 XY= 0.2672 XZ= -3.8717 YZ= -0.7021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6967 YYY= -1.4508 ZZZ= 1.5034 XYY= 2.5024 XXY= -0.6413 XXZ= -6.8256 XZZ= -4.1871 YZZ= -0.5318 YYZ= 2.2868 XYZ= -1.3320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.3984 YYYY= -270.8782 ZZZZ= -219.0200 XXXY= 10.2212 XXXZ= -7.4896 YYYX= 2.1023 YYYZ= -1.7642 ZZZX= 0.8381 ZZZY= 0.5733 XXYY= -169.5981 XXZZ= -166.9226 YYZZ= -84.0810 XXYZ= -2.5252 YYXZ= 0.7565 ZZXY= -0.1979 N-N= 3.291315207450D+02 E-N=-1.382692587533D+03 KE= 3.096935545462D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48406 -0.17273 -0.16147 2 C(13) 0.00846 9.51164 3.39399 3.17274 3 H(1) 0.00004 0.16254 0.05800 0.05422 4 H(1) -0.00032 -1.41356 -0.50439 -0.47151 5 C(13) -0.02909 -32.70070 -11.66842 -10.90778 6 C(13) 0.07025 78.97149 28.17899 26.34205 7 H(1) -0.00124 -5.56151 -1.98449 -1.85512 8 H(1) -0.00173 -7.72110 -2.75508 -2.57548 9 C(13) 0.01007 11.32509 4.04107 3.77764 10 H(1) 0.00249 11.12454 3.96951 3.71075 11 H(1) 0.00006 0.25041 0.08935 0.08353 12 C(13) -0.00062 -0.69937 -0.24955 -0.23328 13 H(1) 0.00010 0.46614 0.16633 0.15549 14 H(1) -0.00001 -0.04576 -0.01633 -0.01526 15 H(1) 0.00048 2.14671 0.76600 0.71606 16 C(13) 0.01568 17.62268 6.28821 5.87829 17 H(1) 0.00057 2.54348 0.90758 0.84841 18 H(1) -0.00031 -1.39263 -0.49693 -0.46453 19 H(1) -0.00054 -2.43145 -0.86760 -0.81104 20 O(17) 0.03143 -19.05431 -6.79905 -6.35583 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000205 0.005504 -0.005300 2 Atom -0.008367 0.009499 -0.001132 3 Atom -0.000846 -0.001749 0.002595 4 Atom -0.005904 0.002882 0.003021 5 Atom 0.019901 -0.037645 0.017744 6 Atom 0.094904 -0.025459 -0.069444 7 Atom 0.015123 -0.015170 0.000047 8 Atom -0.001345 0.013462 -0.012116 9 Atom 0.027682 -0.018495 -0.009187 10 Atom 0.001819 0.001054 -0.002873 11 Atom 0.000114 -0.004454 0.004340 12 Atom 0.004012 -0.001760 -0.002252 13 Atom 0.002534 -0.000752 -0.001782 14 Atom 0.003334 -0.001539 -0.001796 15 Atom 0.001930 -0.001013 -0.000917 16 Atom -0.021797 -0.000905 0.022702 17 Atom -0.002232 -0.003864 0.006096 18 Atom -0.007159 0.007188 -0.000029 19 Atom -0.003724 -0.006805 0.010529 20 Atom 1.200912 -1.102687 -0.098225 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008813 0.003032 -0.004003 2 Atom -0.014804 0.012990 -0.019566 3 Atom -0.001991 0.005111 -0.003834 4 Atom -0.000869 0.001727 -0.010770 5 Atom 0.022871 0.001060 -0.011175 6 Atom 0.095730 -0.036685 -0.019370 7 Atom 0.000274 -0.012868 0.004709 8 Atom 0.011292 0.001378 -0.006070 9 Atom 0.012930 0.022589 0.006243 10 Atom 0.003471 0.001941 -0.000748 11 Atom 0.001819 0.004325 0.001765 12 Atom -0.001799 0.002027 -0.000571 13 Atom -0.002180 0.001735 -0.000817 14 Atom -0.000973 -0.000350 0.000332 15 Atom -0.000398 0.001206 -0.000079 16 Atom -0.006484 -0.006978 0.033566 17 Atom 0.000667 0.003183 0.004388 18 Atom -0.001975 -0.000829 0.009468 19 Atom -0.000405 -0.006342 0.005124 20 Atom 1.365764 -2.187504 -1.019054 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.592 -1.282 -1.198 -0.6229 -0.2013 0.7560 1 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.5371 0.5926 0.6003 Bcc 0.0133 7.081 2.527 2.362 -0.5688 0.7800 -0.2610 Baa -0.0182 -2.447 -0.873 -0.816 0.7916 -0.0084 -0.6109 2 C(13) Bbb -0.0154 -2.069 -0.738 -0.690 0.4401 0.7015 0.5605 Bcc 0.0337 4.516 1.611 1.506 -0.4239 0.7126 -0.5591 Baa -0.0048 -2.558 -0.913 -0.853 -0.6423 0.4017 0.6527 3 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.5637 0.8246 0.0472 Bcc 0.0081 4.335 1.547 1.446 0.5193 -0.3983 0.7561 Baa -0.0080 -4.270 -1.524 -1.424 -0.2951 0.6600 0.6909 4 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 0.9510 0.2729 0.1455 Bcc 0.0139 7.413 2.645 2.473 0.0925 -0.7000 0.7081 Baa -0.0475 -6.368 -2.272 -2.124 -0.3194 0.9331 0.1651 5 C(13) Bbb 0.0188 2.522 0.900 0.841 0.3166 -0.0592 0.9467 Bcc 0.0287 3.845 1.372 1.283 0.8932 0.3547 -0.2765 Baa -0.0787 -10.564 -3.769 -3.524 -0.5044 0.7529 -0.4226 6 C(13) Bbb -0.0767 -10.296 -3.674 -3.434 -0.0642 0.4554 0.8880 Bcc 0.1554 20.860 7.443 6.958 0.8611 0.4751 -0.1814 Baa -0.0171 -9.126 -3.257 -3.044 -0.1546 0.9170 -0.3678 7 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 0.4824 0.3949 0.7819 Bcc 0.0226 12.068 4.306 4.025 0.8622 -0.0565 -0.5034 Baa -0.0150 -7.993 -2.852 -2.666 -0.3611 0.3296 0.8724 8 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.8162 -0.3408 0.4666 Bcc 0.0203 10.806 3.856 3.604 0.4510 0.8805 -0.1459 Baa -0.0219 -2.941 -1.049 -0.981 -0.1892 0.9718 -0.1408 9 C(13) Bbb -0.0199 -2.671 -0.953 -0.891 -0.4383 0.0447 0.8977 Bcc 0.0418 5.612 2.003 1.872 0.8787 0.2316 0.4175 Baa -0.0044 -2.358 -0.841 -0.787 -0.4694 0.4049 0.7847 10 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 -0.4488 0.6559 -0.6069 Bcc 0.0050 2.694 0.961 0.899 0.7604 0.6371 0.1262 Baa -0.0051 -2.721 -0.971 -0.908 -0.2983 0.9536 -0.0416 11 H(1) Bbb -0.0024 -1.306 -0.466 -0.435 0.7945 0.2239 -0.5645 Bcc 0.0075 4.027 1.437 1.343 0.5290 0.2014 0.8244 Baa -0.0029 -0.383 -0.137 -0.128 -0.2678 0.0617 0.9615 12 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 0.2710 0.9625 0.0137 Bcc 0.0051 0.688 0.246 0.230 0.9246 -0.2643 0.2744 Baa -0.0024 -1.278 -0.456 -0.426 -0.3037 0.0693 0.9502 13 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.4232 0.9034 0.0694 Bcc 0.0042 2.258 0.806 0.753 0.8536 -0.4232 0.3037 Baa -0.0020 -1.089 -0.388 -0.363 -0.0648 -0.6353 0.7696 14 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.1959 0.7481 0.6340 Bcc 0.0036 1.895 0.676 0.632 0.9785 -0.1919 -0.0760 Baa -0.0014 -0.732 -0.261 -0.244 -0.3573 -0.1949 0.9134 15 H(1) Bbb -0.0010 -0.559 -0.199 -0.186 0.0396 0.9739 0.2234 Bcc 0.0024 1.291 0.461 0.431 0.9332 -0.1160 0.3402 Baa -0.0254 -3.403 -1.214 -1.135 0.4750 0.7524 -0.4565 16 C(13) Bbb -0.0224 -3.006 -1.073 -1.003 0.8696 -0.3220 0.3742 Bcc 0.0478 6.409 2.287 2.138 -0.1346 0.5747 0.8072 Baa -0.0056 -2.997 -1.069 -1.000 0.1881 0.9018 -0.3890 17 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.9407 -0.2793 -0.1927 Bcc 0.0087 4.642 1.656 1.548 0.2825 0.3297 0.9009 Baa -0.0076 -4.032 -1.439 -1.345 0.9129 0.3000 -0.2768 18 H(1) Bbb -0.0064 -3.396 -1.212 -1.133 0.3960 -0.4864 0.7788 Bcc 0.0139 7.427 2.650 2.478 -0.0990 0.8206 0.5629 Baa -0.0087 -4.659 -1.662 -1.554 -0.3764 0.8570 -0.3519 19 H(1) Bbb -0.0054 -2.870 -1.024 -0.957 0.8655 0.4608 0.1966 Bcc 0.0141 7.529 2.687 2.511 -0.3306 0.2306 0.9152 Baa -1.7379 125.755 44.873 41.947 -0.2857 0.9370 0.2012 20 O(17) Bbb -1.7306 125.223 44.683 41.770 0.5953 0.0090 0.8034 Bcc 3.4685 -250.978 -89.555 -83.717 0.7510 0.3493 -0.5604 --------------------------------------------------------------------------------- 1\1\GINC-NODE369\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M005\\0,2\H,-0.1369853 784,2.0837538279,-0.269524914\C,-0.5945513861,1.4529323876,0.491301076 2\H,0.0780586389,1.3792767033,1.3459138636\H,-1.5144126102,1.931517790 9,0.8270434888\C,-0.9216560093,0.0726180876,-0.0828415021\C,0.33310286 32,-0.610009115,-0.7305800924\H,0.5980020896,-0.0431080765,-1.62448186 97\H,0.0099566693,-1.5959432188,-1.0614331559\C,1.557083921,-0.7259168 434,0.1894635789\H,2.0493877228,-1.6748564988,-0.0290837076\H,1.244950 3372,-0.7912653853,1.2332903275\C,2.5744921735,0.3976355544,0.02351107 25\H,2.1467992104,1.3724039235,0.2534645273\H,2.9438883694,0.432939755 1,-1.0024238682\H,3.4309901042,0.2460335789,0.6807229324\C,-1.53827642 39,-0.8450490948,0.9793717194\H,-0.8604910136,-0.9889808823,1.82059986 19\H,-1.7786306834,-1.8146013449,0.5458889903\H,-2.4566691812,-0.39922 16317,1.36103374\O,-1.7618464134,0.1792364821,-1.158260069\\Version=EM 64L-G09RevD.01\State=2-A\HF=-311.6477212\S2=0.754436\S2-1=0.\S2A=0.750 015\RMSD=7.244e-09\RMSF=4.556e-06\Dipole=0.6663701,-0.1564615,0.597597 5\Quadrupole=-0.9554075,1.3247721,-0.3693647,-0.2079399,-2.8811151,0.5 104851\PG=C01 [X(C6H13O1)]\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 3 days 16 hours 36 minutes 6.8 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 12:52:11 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-ma-r-Conf05-avtz.chk" ---- M005 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1369853784,2.0837538279,-0.269524914 C,0,-0.5945513861,1.4529323876,0.4913010762 H,0,0.0780586389,1.3792767033,1.3459138636 H,0,-1.5144126102,1.9315177909,0.8270434888 C,0,-0.9216560093,0.0726180876,-0.0828415021 C,0,0.3331028632,-0.610009115,-0.7305800924 H,0,0.5980020896,-0.0431080765,-1.6244818697 H,0,0.0099566693,-1.5959432188,-1.0614331559 C,0,1.557083921,-0.7259168434,0.1894635789 H,0,2.0493877228,-1.6748564988,-0.0290837076 H,0,1.2449503372,-0.7912653853,1.2332903275 C,0,2.5744921735,0.3976355544,0.0235110725 H,0,2.1467992104,1.3724039235,0.2534645273 H,0,2.9438883694,0.4329397551,-1.0024238682 H,0,3.4309901042,0.2460335789,0.6807229324 C,0,-1.5382764239,-0.8450490948,0.9793717194 H,0,-0.8604910136,-0.9889808823,1.8205998619 H,0,-1.7786306834,-1.8146013449,0.5458889903 H,0,-2.4566691812,-0.3992216317,1.36103374 O,0,-1.7618464134,0.1792364821,-1.158260069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5303 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5684 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5332 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.3689 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.089 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5356 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5248 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.1228 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3873 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4961 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.9949 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.4131 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3436 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.1175 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.4632 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 110.8357 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 110.3268 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 101.5651 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.1244 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8441 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.3864 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.0292 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0685 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.6666 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.5 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 107.774 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4612 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.2684 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.5755 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5404 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.8172 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9945 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.6165 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.863 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6124 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8017 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.7816 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3272 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.2371 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 109.6744 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 109.0844 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.9249 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.5195 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.4646 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) 178.7071 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -58.2549 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.0192 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 57.2233 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) -179.7386 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.6823 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -62.0753 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 60.9628 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -68.1276 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 177.286 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 54.5906 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 167.0 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 52.4136 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) -70.2817 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 50.236 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -64.3504 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 172.9542 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -59.7694 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 179.0305 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 59.6026 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 65.4757 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -55.7243 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -175.1522 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 176.7871 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 55.5871 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -63.8408 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 143.435 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) 28.565 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) -95.8474 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -94.8285 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 150.3015 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) 25.8891 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 22.9722 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -91.8979 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 143.6897 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 61.1383 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -58.902 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -178.4109 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -178.5708 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 61.389 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -58.12 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -63.6167 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 176.3431 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 56.8341 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136985 2.083754 -0.269525 2 6 0 -0.594551 1.452932 0.491301 3 1 0 0.078059 1.379277 1.345914 4 1 0 -1.514413 1.931518 0.827043 5 6 0 -0.921656 0.072618 -0.082842 6 6 0 0.333103 -0.610009 -0.730580 7 1 0 0.598002 -0.043108 -1.624482 8 1 0 0.009957 -1.595943 -1.061433 9 6 0 1.557084 -0.725917 0.189464 10 1 0 2.049388 -1.674856 -0.029084 11 1 0 1.244950 -0.791265 1.233290 12 6 0 2.574492 0.397636 0.023511 13 1 0 2.146799 1.372404 0.253465 14 1 0 2.943888 0.432940 -1.002424 15 1 0 3.430990 0.246034 0.680723 16 6 0 -1.538276 -0.845049 0.979372 17 1 0 -0.860491 -0.988981 1.820600 18 1 0 -1.778631 -1.814601 0.545889 19 1 0 -2.456669 -0.399222 1.361034 20 8 0 -1.761846 0.179236 -1.158260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089109 0.000000 3 H 1.775436 1.090042 0.000000 4 H 1.767185 1.089914 1.763565 0.000000 5 C 2.166847 1.530328 2.179020 2.152849 0.000000 6 C 2.773069 2.570849 2.886890 3.506974 1.568428 7 H 2.626720 2.852518 3.334182 3.790966 2.167812 8 H 3.766813 3.474486 3.827779 4.281708 2.147007 9 C 3.312822 3.077015 2.820768 4.111272 2.618389 10 H 4.354904 4.128472 3.886449 5.141941 3.447268 11 H 3.526179 2.995119 2.466895 3.897777 2.678186 12 C 3.206396 3.372731 2.990744 4.440451 3.512834 13 H 2.448512 2.752827 2.339483 3.747809 3.349323 14 H 3.571290 3.973934 3.824032 5.046695 3.989724 15 H 4.124395 4.206836 3.601232 5.226784 4.422514 16 C 3.478685 2.531709 2.773899 2.780845 1.533177 17 H 3.785998 2.792973 2.591302 3.153424 2.180326 18 H 4.307792 3.475888 3.779972 3.765935 2.165942 19 H 3.768928 2.766657 3.096471 2.570085 2.159554 20 O 2.656541 2.388709 3.331101 2.659538 1.368873 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.089015 1.753316 0.000000 9 C 1.535593 2.162513 2.171472 0.000000 10 H 2.138137 2.704518 2.287193 1.091152 0.000000 11 H 2.172811 3.024094 2.727356 1.091454 1.738229 12 C 2.570569 2.610871 3.424661 1.524805 2.138627 13 H 2.861433 2.815871 3.886661 2.180553 3.061882 14 H 2.824507 2.473208 3.567605 2.164895 2.488037 15 H 3.510198 3.663795 4.258105 2.167383 2.470318 16 C 2.545828 3.462203 2.669410 3.196780 3.817970 17 H 2.841972 3.858817 3.071188 2.928221 3.515558 18 H 2.745876 3.673837 2.414610 3.526934 3.873480 19 H 3.493152 4.286156 3.658515 4.193986 4.885102 20 O 2.279173 2.415716 2.509965 3.694721 4.386138 11 12 13 14 15 11 H 0.000000 12 C 2.155164 0.000000 13 H 2.540641 1.089024 0.000000 14 H 3.063248 1.090982 1.759318 0.000000 15 H 2.481953 1.090183 1.760797 1.762154 0.000000 16 C 2.795303 4.401454 4.361631 5.064639 5.096397 17 H 2.194745 4.117201 4.132293 4.946173 4.608838 18 H 3.265238 4.910860 5.064732 5.454439 5.603976 19 H 3.724514 5.266548 5.055422 5.953524 5.961854 20 O 3.962602 4.499790 4.323670 4.715145 5.509253 16 17 18 19 20 16 C 0.000000 17 H 1.089851 0.000000 18 H 1.088903 1.774688 0.000000 19 H 1.089896 1.762612 1.768473 0.000000 20 O 2.380885 3.324271 2.622936 2.676609 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] 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 1 0 0.131065 2.083829 0.270207 2 6 0 0.590466 1.454891 -0.491072 3 1 0 -0.082598 1.378627 -1.345099 4 1 0 1.508120 1.937157 -0.827585 5 6 0 0.923562 0.075844 0.082671 6 6 0 -0.327902 -0.611817 0.731458 7 1 0 -0.594266 -0.046043 1.625639 8 1 0 -0.000546 -1.596484 1.061947 9 6 0 -1.552222 -0.732520 -0.187517 10 1 0 -2.040556 -1.683427 0.031387 11 1 0 -1.240750 -0.796547 -1.231624 12 6 0 -2.573943 0.386964 -0.020579 13 1 0 -2.150333 1.363444 -0.250830 14 1 0 -2.942574 0.420720 1.005684 15 1 0 -3.430410 0.232008 -0.677049 16 6 0 1.542891 -0.839282 -0.980159 17 1 0 0.864943 -0.985842 -1.820802 18 1 0 1.787481 -1.807904 -0.546966 19 1 0 2.459168 -0.389776 -1.362593 20 8 0 1.764268 0.185720 1.157358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9724875 1.6651337 1.5993315 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1448965444 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 = 329.1315207450 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 3.01D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf05-avtz.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 = 0.7544 S= 0.5022 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) = -311.647721246 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.11537947D+03 **** Warning!!: The largest beta MO coefficient is 0.11904577D+03 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= 5.36D-14 1.59D-09 XBig12= 6.30D+01 1.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 4.41D+00 3.64D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.60D-01 9.50D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.84D-03 5.15D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 2.19D-05 5.42D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 2.36D-07 4.95D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 2.57D-09 5.03D-06. 28 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 2.30D-11 4.20D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.91D-13 3.23D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 3.17D-15 4.10D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 2.64D-15 4.66D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 1.50D-15 3.40D-09. 2 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 1.40D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 462 with 63 vectors. Isotropic polarizability for W= 0.000000 80.52 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28399 -10.34938 -10.29805 -10.29275 -10.27778 Alpha occ. eigenvalues -- -10.27759 -10.27596 -1.13187 -0.90974 -0.85737 Alpha occ. eigenvalues -- -0.79798 -0.79073 -0.70358 -0.63656 -0.57733 Alpha occ. eigenvalues -- -0.56149 -0.54787 -0.52402 -0.51016 -0.49954 Alpha occ. eigenvalues -- -0.47795 -0.47184 -0.45805 -0.44719 -0.44038 Alpha occ. eigenvalues -- -0.42594 -0.42089 -0.37611 -0.36151 Alpha virt. eigenvalues -- 0.02922 0.03714 0.03835 0.04186 0.05304 Alpha virt. eigenvalues -- 0.05533 0.05744 0.06092 0.06463 0.07540 Alpha virt. eigenvalues -- 0.08154 0.08373 0.09328 0.09895 0.11262 Alpha virt. eigenvalues -- 0.11647 0.11799 0.12069 0.12381 0.12831 Alpha virt. eigenvalues -- 0.13275 0.13659 0.14172 0.14432 0.14726 Alpha virt. eigenvalues -- 0.15220 0.15704 0.15842 0.16486 0.17013 Alpha virt. eigenvalues -- 0.17511 0.17671 0.18812 0.19159 0.19642 Alpha virt. eigenvalues -- 0.20776 0.21187 0.21377 0.22423 0.23151 Alpha virt. eigenvalues -- 0.23964 0.24466 0.25463 0.25934 0.26601 Alpha virt. eigenvalues -- 0.27342 0.27627 0.27874 0.28303 0.28890 Alpha virt. eigenvalues -- 0.29337 0.29936 0.30521 0.31086 0.31694 Alpha virt. eigenvalues -- 0.31942 0.32695 0.33028 0.33466 0.33972 Alpha virt. eigenvalues -- 0.34482 0.34648 0.35236 0.35500 0.35977 Alpha virt. eigenvalues -- 0.36607 0.36977 0.37768 0.37868 0.38486 Alpha virt. eigenvalues -- 0.38739 0.39175 0.39998 0.40316 0.40784 Alpha virt. eigenvalues -- 0.41322 0.41782 0.42355 0.42392 0.42703 Alpha virt. eigenvalues -- 0.43360 0.44003 0.44145 0.44568 0.44709 Alpha virt. eigenvalues -- 0.45280 0.45503 0.46260 0.47159 0.47710 Alpha virt. eigenvalues -- 0.48190 0.48650 0.49460 0.50088 0.50952 Alpha virt. eigenvalues -- 0.51183 0.51663 0.52104 0.52973 0.53310 Alpha virt. eigenvalues -- 0.53633 0.54252 0.55524 0.55628 0.55715 Alpha virt. eigenvalues -- 0.56881 0.57245 0.57530 0.58100 0.58410 Alpha virt. eigenvalues -- 0.59587 0.60196 0.60361 0.60659 0.61388 Alpha virt. eigenvalues -- 0.62523 0.62787 0.63268 0.63925 0.64675 Alpha virt. eigenvalues -- 0.65175 0.66022 0.66527 0.67225 0.68033 Alpha virt. eigenvalues -- 0.68672 0.69988 0.70798 0.71545 0.72133 Alpha virt. eigenvalues -- 0.72804 0.73045 0.73602 0.75154 0.75358 Alpha virt. eigenvalues -- 0.76311 0.76930 0.77436 0.78112 0.78599 Alpha virt. eigenvalues -- 0.79639 0.81231 0.81424 0.81906 0.82174 Alpha virt. eigenvalues -- 0.82530 0.83222 0.84048 0.84339 0.84964 Alpha virt. eigenvalues -- 0.85349 0.86396 0.87503 0.88121 0.88456 Alpha virt. eigenvalues -- 0.89515 0.89710 0.90617 0.91050 0.91726 Alpha virt. eigenvalues -- 0.91878 0.92685 0.93086 0.93852 0.94454 Alpha virt. eigenvalues -- 0.95372 0.95632 0.97058 0.97489 0.98205 Alpha virt. eigenvalues -- 0.99146 0.99960 1.01141 1.01502 1.01610 Alpha virt. eigenvalues -- 1.02490 1.02990 1.04273 1.05029 1.05551 Alpha virt. eigenvalues -- 1.06029 1.06289 1.07619 1.07815 1.09524 Alpha virt. eigenvalues -- 1.09857 1.10953 1.11279 1.12274 1.12908 Alpha virt. eigenvalues -- 1.13421 1.13538 1.14083 1.15743 1.15906 Alpha virt. eigenvalues -- 1.16650 1.17247 1.17755 1.18436 1.18831 Alpha virt. eigenvalues -- 1.19671 1.20233 1.21924 1.22341 1.23249 Alpha virt. eigenvalues -- 1.23303 1.24649 1.25061 1.25247 1.27440 Alpha virt. eigenvalues -- 1.28774 1.29657 1.29745 1.30634 1.31156 Alpha virt. eigenvalues -- 1.31789 1.33659 1.34051 1.34811 1.35184 Alpha virt. eigenvalues -- 1.36638 1.37025 1.37961 1.38268 1.38757 Alpha virt. eigenvalues -- 1.39774 1.40846 1.41723 1.42149 1.42986 Alpha virt. eigenvalues -- 1.43874 1.44021 1.46209 1.46653 1.47360 Alpha virt. eigenvalues -- 1.47746 1.48862 1.50395 1.51668 1.52167 Alpha virt. eigenvalues -- 1.52692 1.53350 1.54096 1.54469 1.56258 Alpha virt. eigenvalues -- 1.56402 1.56818 1.57835 1.58192 1.59333 Alpha virt. eigenvalues -- 1.59673 1.60905 1.61086 1.61613 1.63036 Alpha virt. eigenvalues -- 1.63076 1.63314 1.64529 1.65695 1.65896 Alpha virt. eigenvalues -- 1.66608 1.67542 1.67785 1.68408 1.68963 Alpha virt. eigenvalues -- 1.69052 1.69740 1.71227 1.71759 1.73137 Alpha virt. eigenvalues -- 1.73336 1.74926 1.75424 1.75783 1.76611 Alpha virt. eigenvalues -- 1.77896 1.78606 1.78856 1.80354 1.80861 Alpha virt. eigenvalues -- 1.81177 1.82162 1.83085 1.83995 1.84845 Alpha virt. eigenvalues -- 1.86294 1.86584 1.88803 1.89360 1.90436 Alpha virt. eigenvalues -- 1.91173 1.91969 1.92867 1.93546 1.94503 Alpha virt. eigenvalues -- 1.95238 1.97031 1.97577 1.98108 1.99196 Alpha virt. eigenvalues -- 2.00236 2.01461 2.03085 2.03441 2.05034 Alpha virt. eigenvalues -- 2.05824 2.07539 2.07852 2.09228 2.09703 Alpha virt. eigenvalues -- 2.11221 2.11890 2.13137 2.13714 2.15355 Alpha virt. eigenvalues -- 2.16436 2.17148 2.17804 2.19144 2.19420 Alpha virt. eigenvalues -- 2.20584 2.21270 2.23272 2.24005 2.25603 Alpha virt. eigenvalues -- 2.25880 2.27146 2.29012 2.29151 2.30743 Alpha virt. eigenvalues -- 2.31711 2.32394 2.34542 2.35651 2.36562 Alpha virt. eigenvalues -- 2.38038 2.39873 2.40680 2.42200 2.44356 Alpha virt. eigenvalues -- 2.45970 2.47572 2.51831 2.52921 2.54412 Alpha virt. eigenvalues -- 2.57915 2.61401 2.63449 2.65317 2.67885 Alpha virt. eigenvalues -- 2.70304 2.71987 2.74051 2.76187 2.79939 Alpha virt. eigenvalues -- 2.85158 2.89618 2.91293 2.94535 2.99285 Alpha virt. eigenvalues -- 3.00515 3.03198 3.06748 3.08014 3.10767 Alpha virt. eigenvalues -- 3.15120 3.18450 3.23485 3.24294 3.25627 Alpha virt. eigenvalues -- 3.26513 3.28031 3.29384 3.31045 3.34548 Alpha virt. eigenvalues -- 3.34955 3.35090 3.36481 3.38280 3.39497 Alpha virt. eigenvalues -- 3.40093 3.41898 3.43392 3.43591 3.44080 Alpha virt. eigenvalues -- 3.46939 3.47279 3.49626 3.50260 3.51709 Alpha virt. eigenvalues -- 3.53057 3.53960 3.54775 3.56335 3.56638 Alpha virt. eigenvalues -- 3.57428 3.58182 3.59173 3.60584 3.62392 Alpha virt. eigenvalues -- 3.64237 3.64448 3.64795 3.65315 3.66427 Alpha virt. eigenvalues -- 3.68505 3.69040 3.71012 3.71670 3.73660 Alpha virt. eigenvalues -- 3.73976 3.74363 3.75300 3.76074 3.77480 Alpha virt. eigenvalues -- 3.78995 3.79405 3.80674 3.80728 3.82602 Alpha virt. eigenvalues -- 3.84022 3.85152 3.86710 3.87084 3.88404 Alpha virt. eigenvalues -- 3.89398 3.92850 3.93613 3.94054 3.94995 Alpha virt. eigenvalues -- 3.95128 3.97638 3.99605 4.00595 4.01232 Alpha virt. eigenvalues -- 4.02446 4.03546 4.04564 4.05066 4.07014 Alpha virt. eigenvalues -- 4.07555 4.07905 4.09591 4.10046 4.10795 Alpha virt. eigenvalues -- 4.12573 4.15279 4.16197 4.17597 4.19611 Alpha virt. eigenvalues -- 4.21201 4.22563 4.24160 4.25179 4.26588 Alpha virt. eigenvalues -- 4.28376 4.30481 4.31512 4.32461 4.34512 Alpha virt. eigenvalues -- 4.38232 4.38849 4.41707 4.43004 4.44099 Alpha virt. eigenvalues -- 4.44939 4.46529 4.47942 4.49808 4.50676 Alpha virt. eigenvalues -- 4.51188 4.53868 4.57097 4.57988 4.59019 Alpha virt. eigenvalues -- 4.60001 4.60655 4.61095 4.63809 4.65031 Alpha virt. eigenvalues -- 4.66774 4.67777 4.68698 4.69393 4.70648 Alpha virt. eigenvalues -- 4.72528 4.73309 4.73929 4.74469 4.76949 Alpha virt. eigenvalues -- 4.79757 4.81167 4.82018 4.85124 4.85968 Alpha virt. eigenvalues -- 4.86475 4.91002 4.93819 4.95217 4.96332 Alpha virt. eigenvalues -- 4.97607 4.98300 4.99390 5.01322 5.02963 Alpha virt. eigenvalues -- 5.03677 5.04533 5.04893 5.07375 5.08374 Alpha virt. eigenvalues -- 5.10997 5.11433 5.13937 5.14327 5.15491 Alpha virt. eigenvalues -- 5.16427 5.18686 5.22042 5.22914 5.24520 Alpha virt. eigenvalues -- 5.25231 5.27114 5.28148 5.29168 5.30316 Alpha virt. eigenvalues -- 5.31976 5.34418 5.36579 5.38153 5.38852 Alpha virt. eigenvalues -- 5.41519 5.42286 5.43236 5.46330 5.48250 Alpha virt. eigenvalues -- 5.48747 5.51460 5.52818 5.53566 5.55563 Alpha virt. eigenvalues -- 5.59485 5.61753 5.63837 5.67138 5.69365 Alpha virt. eigenvalues -- 5.75084 5.79144 5.81400 5.84969 5.87977 Alpha virt. eigenvalues -- 5.89373 5.90630 5.95335 5.98017 5.98885 Alpha virt. eigenvalues -- 5.99808 6.00249 6.02525 6.04813 6.06773 Alpha virt. eigenvalues -- 6.08913 6.11580 6.13832 6.32853 6.35715 Alpha virt. eigenvalues -- 6.37744 6.43060 6.52737 6.54857 6.59902 Alpha virt. eigenvalues -- 6.61794 6.64480 6.69837 6.73426 6.75814 Alpha virt. eigenvalues -- 6.77314 6.78187 6.79592 6.83948 7.11048 Alpha virt. eigenvalues -- 7.12198 7.17628 7.51704 7.56299 7.58512 Alpha virt. eigenvalues -- 15.12059 17.15348 17.44300 17.66291 18.03771 Alpha virt. eigenvalues -- 18.39170 19.34274 Beta occ. eigenvalues -- -19.26442 -10.34981 -10.29605 -10.29236 -10.27759 Beta occ. eigenvalues -- -10.27732 -10.27571 -1.08140 -0.90183 -0.84953 Beta occ. eigenvalues -- -0.79634 -0.78686 -0.69765 -0.62852 -0.56783 Beta occ. eigenvalues -- -0.55843 -0.53275 -0.51742 -0.50806 -0.49059 Beta occ. eigenvalues -- -0.47246 -0.46285 -0.44525 -0.44442 -0.42361 Beta occ. eigenvalues -- -0.42185 -0.40741 -0.34201 Beta virt. eigenvalues -- -0.05604 0.02954 0.03754 0.03867 0.04206 Beta virt. eigenvalues -- 0.05331 0.05584 0.05754 0.06089 0.06495 Beta virt. eigenvalues -- 0.07571 0.08172 0.08424 0.09334 0.09951 Beta virt. eigenvalues -- 0.11293 0.11690 0.11833 0.12142 0.12407 Beta virt. eigenvalues -- 0.12858 0.13305 0.13666 0.14366 0.14472 Beta virt. eigenvalues -- 0.14758 0.15278 0.15738 0.15863 0.16548 Beta virt. eigenvalues -- 0.17040 0.17544 0.17721 0.18840 0.19183 Beta virt. eigenvalues -- 0.19749 0.20799 0.21236 0.21408 0.22478 Beta virt. eigenvalues -- 0.23224 0.24174 0.24505 0.25459 0.25956 Beta virt. eigenvalues -- 0.26671 0.27392 0.27751 0.27989 0.28414 Beta virt. eigenvalues -- 0.29074 0.29408 0.30415 0.30666 0.31213 Beta virt. eigenvalues -- 0.31831 0.32017 0.32743 0.33100 0.33521 Beta virt. eigenvalues -- 0.34013 0.34534 0.34690 0.35260 0.35669 Beta virt. eigenvalues -- 0.36003 0.36650 0.37133 0.37808 0.38008 Beta virt. eigenvalues -- 0.38591 0.38893 0.39218 0.40026 0.40415 Beta virt. eigenvalues -- 0.40827 0.41416 0.41856 0.42416 0.42501 Beta virt. eigenvalues -- 0.42738 0.43454 0.44022 0.44261 0.44672 Beta virt. eigenvalues -- 0.44705 0.45390 0.45578 0.46285 0.47219 Beta virt. eigenvalues -- 0.47715 0.48240 0.48713 0.49541 0.50252 Beta virt. eigenvalues -- 0.50996 0.51202 0.51681 0.52167 0.53018 Beta virt. eigenvalues -- 0.53366 0.53685 0.54349 0.55568 0.55674 Beta virt. eigenvalues -- 0.55748 0.56920 0.57328 0.57547 0.58122 Beta virt. eigenvalues -- 0.58430 0.59652 0.60256 0.60521 0.60699 Beta virt. eigenvalues -- 0.61441 0.62606 0.62819 0.63368 0.63974 Beta virt. eigenvalues -- 0.64731 0.65279 0.66213 0.66577 0.67470 Beta virt. eigenvalues -- 0.68180 0.68996 0.70065 0.70823 0.71649 Beta virt. eigenvalues -- 0.72256 0.72836 0.73100 0.73630 0.75294 Beta virt. eigenvalues -- 0.75484 0.76413 0.76983 0.77551 0.78186 Beta virt. eigenvalues -- 0.78655 0.79704 0.81249 0.81536 0.81934 Beta virt. eigenvalues -- 0.82194 0.82570 0.83279 0.84068 0.84356 Beta virt. eigenvalues -- 0.85006 0.85393 0.86442 0.87576 0.88182 Beta virt. eigenvalues -- 0.88533 0.89556 0.89769 0.90629 0.91083 Beta virt. eigenvalues -- 0.91758 0.91941 0.92703 0.93115 0.93894 Beta virt. eigenvalues -- 0.94499 0.95528 0.95740 0.97144 0.97621 Beta virt. eigenvalues -- 0.98287 0.99250 1.00029 1.01247 1.01566 Beta virt. eigenvalues -- 1.01624 1.02563 1.03107 1.04504 1.05072 Beta virt. eigenvalues -- 1.05621 1.06089 1.06378 1.07741 1.07900 Beta virt. eigenvalues -- 1.09641 1.10003 1.11036 1.11406 1.12319 Beta virt. eigenvalues -- 1.12891 1.13449 1.13549 1.14198 1.15765 Beta virt. eigenvalues -- 1.15945 1.16706 1.17334 1.17912 1.18476 Beta virt. eigenvalues -- 1.19011 1.19747 1.20284 1.22017 1.22373 Beta virt. eigenvalues -- 1.23259 1.23347 1.24660 1.25101 1.25287 Beta virt. eigenvalues -- 1.27468 1.28808 1.29760 1.29854 1.30643 Beta virt. eigenvalues -- 1.31215 1.31959 1.33736 1.34115 1.34824 Beta virt. eigenvalues -- 1.35202 1.36784 1.37183 1.37999 1.38324 Beta virt. eigenvalues -- 1.38934 1.40070 1.40950 1.42108 1.42232 Beta virt. eigenvalues -- 1.43054 1.43960 1.44116 1.46267 1.46811 Beta virt. eigenvalues -- 1.47630 1.47859 1.48908 1.50502 1.51750 Beta virt. eigenvalues -- 1.52209 1.52804 1.53386 1.54209 1.54492 Beta virt. eigenvalues -- 1.56313 1.56450 1.56872 1.57901 1.58262 Beta virt. eigenvalues -- 1.59368 1.59765 1.60929 1.61124 1.61656 Beta virt. eigenvalues -- 1.63087 1.63203 1.63399 1.64625 1.65805 Beta virt. eigenvalues -- 1.65989 1.66723 1.67587 1.67835 1.68516 Beta virt. eigenvalues -- 1.69089 1.69123 1.69901 1.71273 1.71852 Beta virt. eigenvalues -- 1.73171 1.73415 1.74982 1.75469 1.75918 Beta virt. eigenvalues -- 1.76753 1.78031 1.78675 1.78984 1.80516 Beta virt. eigenvalues -- 1.80967 1.81258 1.82209 1.83172 1.84061 Beta virt. eigenvalues -- 1.84926 1.86458 1.86629 1.88873 1.89485 Beta virt. eigenvalues -- 1.90558 1.91299 1.92283 1.92953 1.93637 Beta virt. eigenvalues -- 1.94715 1.95360 1.97315 1.97706 1.98292 Beta virt. eigenvalues -- 1.99283 2.00405 2.01648 2.03233 2.03627 Beta virt. eigenvalues -- 2.05129 2.06032 2.07667 2.08020 2.09456 Beta virt. eigenvalues -- 2.09853 2.11393 2.12221 2.13406 2.13787 Beta virt. eigenvalues -- 2.15537 2.16602 2.17299 2.18210 2.19425 Beta virt. eigenvalues -- 2.19498 2.20642 2.21500 2.23416 2.24214 Beta virt. eigenvalues -- 2.25716 2.26056 2.27290 2.29233 2.29543 Beta virt. eigenvalues -- 2.30976 2.32074 2.32476 2.34656 2.35893 Beta virt. eigenvalues -- 2.36777 2.38244 2.40257 2.40942 2.42406 Beta virt. eigenvalues -- 2.44535 2.46377 2.47749 2.52149 2.53144 Beta virt. eigenvalues -- 2.54807 2.58375 2.61757 2.64695 2.66092 Beta virt. eigenvalues -- 2.68850 2.70611 2.72710 2.74688 2.76948 Beta virt. eigenvalues -- 2.80461 2.85616 2.90466 2.92458 2.95035 Beta virt. eigenvalues -- 2.99752 3.01577 3.03938 3.07130 3.08430 Beta virt. eigenvalues -- 3.10989 3.15262 3.18673 3.23738 3.24396 Beta virt. eigenvalues -- 3.25816 3.26623 3.28288 3.29509 3.31274 Beta virt. eigenvalues -- 3.34784 3.35074 3.35187 3.36608 3.38408 Beta virt. eigenvalues -- 3.39672 3.40213 3.42019 3.43490 3.43655 Beta virt. eigenvalues -- 3.44196 3.47047 3.47394 3.49714 3.50357 Beta virt. eigenvalues -- 3.51793 3.53148 3.54134 3.54883 3.56463 Beta virt. eigenvalues -- 3.56699 3.57601 3.58381 3.59351 3.60671 Beta virt. eigenvalues -- 3.62521 3.64349 3.64527 3.64905 3.65415 Beta virt. eigenvalues -- 3.66578 3.68574 3.69136 3.71129 3.71861 Beta virt. eigenvalues -- 3.73796 3.74089 3.74461 3.75402 3.76143 Beta virt. eigenvalues -- 3.77606 3.79087 3.79523 3.80796 3.80944 Beta virt. eigenvalues -- 3.82711 3.84158 3.85229 3.86811 3.87319 Beta virt. eigenvalues -- 3.88545 3.89534 3.93014 3.93737 3.94225 Beta virt. eigenvalues -- 3.95144 3.95296 3.97765 3.99739 4.00744 Beta virt. eigenvalues -- 4.01322 4.02636 4.03685 4.04726 4.05179 Beta virt. eigenvalues -- 4.07081 4.07669 4.08075 4.09803 4.10133 Beta virt. eigenvalues -- 4.10888 4.12721 4.15400 4.16307 4.17797 Beta virt. eigenvalues -- 4.19892 4.21370 4.22653 4.24266 4.25350 Beta virt. eigenvalues -- 4.26688 4.28490 4.30820 4.31770 4.32571 Beta virt. eigenvalues -- 4.34793 4.38586 4.39137 4.41816 4.43286 Beta virt. eigenvalues -- 4.44194 4.45115 4.46742 4.48087 4.49915 Beta virt. eigenvalues -- 4.50802 4.51371 4.54245 4.57160 4.58039 Beta virt. eigenvalues -- 4.59105 4.60089 4.60751 4.61234 4.63855 Beta virt. eigenvalues -- 4.65089 4.66855 4.67949 4.68764 4.69476 Beta virt. eigenvalues -- 4.70811 4.72651 4.73387 4.74012 4.74629 Beta virt. eigenvalues -- 4.77340 4.79800 4.81306 4.82218 4.85247 Beta virt. eigenvalues -- 4.86126 4.86598 4.91099 4.93953 4.95404 Beta virt. eigenvalues -- 4.96613 4.97985 4.98431 4.99718 5.01581 Beta virt. eigenvalues -- 5.03222 5.03943 5.04593 5.05045 5.07506 Beta virt. eigenvalues -- 5.08739 5.11117 5.11954 5.14199 5.14565 Beta virt. eigenvalues -- 5.15711 5.17038 5.18753 5.22173 5.23299 Beta virt. eigenvalues -- 5.24660 5.25407 5.27200 5.28292 5.29716 Beta virt. eigenvalues -- 5.30818 5.32141 5.34528 5.36750 5.38269 Beta virt. eigenvalues -- 5.38973 5.41690 5.42434 5.43293 5.46474 Beta virt. eigenvalues -- 5.48336 5.48838 5.51634 5.53363 5.53660 Beta virt. eigenvalues -- 5.55649 5.59581 5.61855 5.63945 5.67281 Beta virt. eigenvalues -- 5.69664 5.75231 5.79214 5.81474 5.85041 Beta virt. eigenvalues -- 5.88105 5.89458 5.91002 5.95549 5.98121 Beta virt. eigenvalues -- 5.99079 6.00059 6.00531 6.03862 6.04952 Beta virt. eigenvalues -- 6.06859 6.09068 6.11796 6.14033 6.33168 Beta virt. eigenvalues -- 6.36177 6.43701 6.48536 6.52983 6.55010 Beta virt. eigenvalues -- 6.60040 6.61989 6.64588 6.70552 6.74443 Beta virt. eigenvalues -- 6.77612 6.79888 6.81611 6.83893 6.85134 Beta virt. eigenvalues -- 7.17522 7.18668 7.21301 7.58082 7.58927 Beta virt. eigenvalues -- 7.61335 15.15158 17.15377 17.44356 17.66355 Beta virt. eigenvalues -- 18.03952 18.39290 19.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429073 0.442055 -0.019591 -0.015638 -0.048702 -0.058961 2 C 0.442055 6.475013 0.286137 0.568074 -0.371150 0.010835 3 H -0.019591 0.286137 0.440064 -0.035326 0.058858 -0.019589 4 H -0.015638 0.568074 -0.035326 0.482700 -0.182958 0.025609 5 C -0.048702 -0.371150 0.058858 -0.182958 5.973393 -0.248714 6 C -0.058961 0.010835 -0.019589 0.025609 -0.248714 6.022874 7 H -0.025269 -0.053241 0.006972 -0.003533 -0.064849 0.442086 8 H -0.002028 0.022162 0.001713 0.004019 -0.100158 0.486291 9 C -0.002017 -0.053985 -0.005661 -0.002996 0.186138 -0.129328 10 H 0.001225 0.012168 0.003861 0.000011 -0.030508 -0.104064 11 H -0.005239 -0.023407 0.001422 -0.000617 0.062163 0.054973 12 C 0.005029 0.018251 -0.013912 0.003911 -0.036380 0.056164 13 H -0.000725 0.007040 0.003696 -0.000422 0.007661 -0.036754 14 H 0.000474 0.002245 -0.000772 0.000671 -0.001526 0.008482 15 H -0.000138 0.000020 -0.003188 0.000088 -0.001676 0.007636 16 C 0.015696 -0.148675 -0.021921 -0.068144 -0.215801 -0.012130 17 H -0.002283 -0.013649 -0.006278 0.001786 0.033929 -0.005747 18 H 0.003823 -0.000799 0.000409 -0.006663 -0.103553 -0.030787 19 H 0.000968 -0.042226 -0.000113 -0.017608 -0.085978 -0.002446 20 O -0.005025 0.107928 -0.009779 0.037524 -1.021941 0.212854 7 8 9 10 11 12 1 H -0.025269 -0.002028 -0.002017 0.001225 -0.005239 0.005029 2 C -0.053241 0.022162 -0.053985 0.012168 -0.023407 0.018251 3 H 0.006972 0.001713 -0.005661 0.003861 0.001422 -0.013912 4 H -0.003533 0.004019 -0.002996 0.000011 -0.000617 0.003911 5 C -0.064849 -0.100158 0.186138 -0.030508 0.062163 -0.036380 6 C 0.442086 0.486291 -0.129328 -0.104064 0.054973 0.056164 7 H 0.445976 -0.037034 -0.027397 -0.001691 -0.000600 -0.008503 8 H -0.037034 0.534461 -0.078596 -0.011429 -0.006666 0.011061 9 C -0.027397 -0.078596 5.735320 0.449136 0.364009 -0.014966 10 H -0.001691 -0.011429 0.449136 0.627791 -0.093088 -0.118475 11 H -0.000600 -0.006666 0.364009 -0.093088 0.453118 0.024786 12 C -0.008503 0.011061 -0.014966 -0.118475 0.024786 5.819811 13 H -0.006448 0.002080 0.013979 0.010131 -0.006436 0.307355 14 H -0.007033 0.003890 0.000436 -0.016649 0.005538 0.439520 15 H 0.002595 -0.000313 -0.034036 -0.016995 0.002051 0.465846 16 C 0.022556 -0.059179 -0.029225 0.007742 -0.004800 -0.000114 17 H -0.001600 0.015748 -0.006569 -0.002655 -0.005889 -0.001043 18 H 0.000365 -0.027878 0.005802 0.000876 -0.000848 0.000270 19 H 0.002945 -0.008806 0.003640 -0.000154 0.001246 -0.000155 20 O 0.008640 0.030880 -0.013614 -0.000186 -0.002155 -0.000565 13 14 15 16 17 18 1 H -0.000725 0.000474 -0.000138 0.015696 -0.002283 0.003823 2 C 0.007040 0.002245 0.000020 -0.148675 -0.013649 -0.000799 3 H 0.003696 -0.000772 -0.003188 -0.021921 -0.006278 0.000409 4 H -0.000422 0.000671 0.000088 -0.068144 0.001786 -0.006663 5 C 0.007661 -0.001526 -0.001676 -0.215801 0.033929 -0.103553 6 C -0.036754 0.008482 0.007636 -0.012130 -0.005747 -0.030787 7 H -0.006448 -0.007033 0.002595 0.022556 -0.001600 0.000365 8 H 0.002080 0.003890 -0.000313 -0.059179 0.015748 -0.027878 9 C 0.013979 0.000436 -0.034036 -0.029225 -0.006569 0.005802 10 H 0.010131 -0.016649 -0.016995 0.007742 -0.002655 0.000876 11 H -0.006436 0.005538 0.002051 -0.004800 -0.005889 -0.000848 12 C 0.307355 0.439520 0.465846 -0.000114 -0.001043 0.000270 13 H 0.356001 0.001618 -0.014340 0.003061 0.000488 0.000209 14 H 0.001618 0.357175 0.012939 -0.001471 -0.000185 -0.000088 15 H -0.014340 0.012939 0.364174 0.000205 0.000297 -0.000103 16 C 0.003061 -0.001471 0.000205 6.473651 0.329933 0.482368 17 H 0.000488 -0.000185 0.000297 0.329933 0.393941 -0.023435 18 H 0.000209 -0.000088 -0.000103 0.482368 -0.023435 0.387707 19 H -0.000040 -0.000056 0.000023 0.513027 -0.021975 0.027396 20 O -0.000447 0.000159 0.000108 0.056665 -0.007758 0.019896 19 20 1 H 0.000968 -0.005025 2 C -0.042226 0.107928 3 H -0.000113 -0.009779 4 H -0.017608 0.037524 5 C -0.085978 -1.021941 6 C -0.002446 0.212854 7 H 0.002945 0.008640 8 H -0.008806 0.030880 9 C 0.003640 -0.013614 10 H -0.000154 -0.000186 11 H 0.001246 -0.002155 12 C -0.000155 -0.000565 13 H -0.000040 -0.000447 14 H -0.000056 0.000159 15 H 0.000023 0.000108 16 C 0.513027 0.056665 17 H -0.021975 -0.007758 18 H 0.027396 0.019896 19 H 0.390813 0.015112 20 O 0.015112 9.570082 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.015788 0.003138 -0.006602 -0.000120 -0.002924 -0.007551 2 C 0.003138 0.001076 -0.004586 -0.002797 0.011570 0.001097 3 H -0.006602 -0.004586 0.014356 -0.003496 -0.001845 0.003298 4 H -0.000120 -0.002797 -0.003496 -0.000153 0.001537 0.001037 5 C -0.002924 0.011570 -0.001845 0.001537 0.190001 -0.062727 6 C -0.007551 0.001097 0.003298 0.001037 -0.062727 0.161482 7 H -0.005159 0.002539 0.004584 -0.000570 -0.067582 0.027207 8 H -0.001054 -0.000687 0.001434 -0.000347 -0.042867 0.019292 9 C 0.001547 -0.001735 -0.003250 0.000242 0.037606 -0.033869 10 H 0.000182 -0.000086 -0.000844 0.000130 0.009133 -0.010631 11 H -0.000010 -0.000009 -0.000169 0.000508 0.003125 -0.005317 12 C 0.000946 -0.000316 -0.000596 -0.000005 0.004724 -0.005589 13 H 0.000238 0.000483 -0.001834 0.000460 0.003094 -0.003710 14 H -0.000071 -0.000443 -0.000309 0.000023 0.001009 -0.001960 15 H -0.000192 0.000101 0.000802 -0.000132 -0.002303 0.004809 16 C 0.000481 0.010850 -0.001209 0.001690 -0.005198 -0.000863 17 H -0.000939 0.000939 0.003690 -0.001608 0.001122 0.004379 18 H 0.000720 0.000716 -0.001057 0.000416 -0.004317 -0.006444 19 H 0.000482 0.000793 -0.001499 0.000849 -0.002846 -0.001624 20 O 0.000943 -0.005052 -0.003817 0.002327 -0.211567 0.036398 7 8 9 10 11 12 1 H -0.005159 -0.001054 0.001547 0.000182 -0.000010 0.000946 2 C 0.002539 -0.000687 -0.001735 -0.000086 -0.000009 -0.000316 3 H 0.004584 0.001434 -0.003250 -0.000844 -0.000169 -0.000596 4 H -0.000570 -0.000347 0.000242 0.000130 0.000508 -0.000005 5 C -0.067582 -0.042867 0.037606 0.009133 0.003125 0.004724 6 C 0.027207 0.019292 -0.033869 -0.010631 -0.005317 -0.005589 7 H 0.033006 0.012266 -0.011630 -0.003563 -0.002053 -0.003300 8 H 0.012266 0.011689 -0.009770 -0.005644 -0.001227 -0.001248 9 C -0.011630 -0.009770 0.034712 0.011444 0.002070 0.002781 10 H -0.003563 -0.005644 0.011444 0.007404 0.001344 0.000139 11 H -0.002053 -0.001227 0.002070 0.001344 0.003233 0.002266 12 C -0.003300 -0.001248 0.002781 0.000139 0.002266 0.000900 13 H -0.002790 -0.000894 0.002391 0.000702 0.000903 -0.000186 14 H -0.001058 -0.000424 0.001507 0.000650 0.000373 0.000208 15 H 0.001497 0.000674 -0.002896 -0.000789 -0.001688 -0.000268 16 C -0.000965 -0.001002 0.000519 0.000252 0.000113 0.000707 17 H 0.002574 0.004388 -0.003834 -0.001361 -0.000999 -0.000416 18 H -0.002085 -0.004486 0.002977 0.000601 0.000249 0.000361 19 H -0.000663 -0.000617 0.000679 0.000094 0.000385 0.000137 20 O 0.033599 0.021636 -0.009834 -0.001745 0.000049 -0.000321 13 14 15 16 17 18 1 H 0.000238 -0.000071 -0.000192 0.000481 -0.000939 0.000720 2 C 0.000483 -0.000443 0.000101 0.010850 0.000939 0.000716 3 H -0.001834 -0.000309 0.000802 -0.001209 0.003690 -0.001057 4 H 0.000460 0.000023 -0.000132 0.001690 -0.001608 0.000416 5 C 0.003094 0.001009 -0.002303 -0.005198 0.001122 -0.004317 6 C -0.003710 -0.001960 0.004809 -0.000863 0.004379 -0.006444 7 H -0.002790 -0.001058 0.001497 -0.000965 0.002574 -0.002085 8 H -0.000894 -0.000424 0.000674 -0.001002 0.004388 -0.004486 9 C 0.002391 0.001507 -0.002896 0.000519 -0.003834 0.002977 10 H 0.000702 0.000650 -0.000789 0.000252 -0.001361 0.000601 11 H 0.000903 0.000373 -0.001688 0.000113 -0.000999 0.000249 12 C -0.000186 0.000208 -0.000268 0.000707 -0.000416 0.000361 13 H 0.004100 0.000381 -0.002441 0.000072 -0.000471 0.000106 14 H 0.000381 -0.000044 -0.000516 0.000208 -0.000176 0.000081 15 H -0.002441 -0.000516 0.003930 -0.000059 0.000373 -0.000094 16 C 0.000072 0.000208 -0.000059 0.031032 -0.009984 0.004742 17 H -0.000471 -0.000176 0.000373 -0.009984 0.017017 -0.007827 18 H 0.000106 0.000081 -0.000094 0.004742 -0.007827 0.010879 19 H 0.000086 0.000051 -0.000053 0.002881 -0.005080 0.002750 20 O -0.000360 -0.000289 0.000234 -0.000957 -0.004644 0.002629 19 20 1 H 0.000482 0.000943 2 C 0.000793 -0.005052 3 H -0.001499 -0.003817 4 H 0.000849 0.002327 5 C -0.002846 -0.211567 6 C -0.001624 0.036398 7 H -0.000663 0.033599 8 H -0.000617 0.021636 9 C 0.000679 -0.009834 10 H 0.000094 -0.001745 11 H 0.000385 0.000049 12 C 0.000137 -0.000321 13 H 0.000086 -0.000360 14 H 0.000051 -0.000289 15 H -0.000053 0.000234 16 C 0.002881 -0.000957 17 H -0.005080 -0.004644 18 H 0.002750 0.002629 19 H 0.001848 0.002828 20 O 0.002828 1.062538 Mulliken charges and spin densities: 1 2 1 H 0.287272 -0.000156 2 C -1.244797 0.017590 3 H 0.332999 -0.002950 4 H 0.209513 -0.000009 5 C 2.191751 -0.141257 6 C -0.679283 0.118714 7 H 0.305064 0.015853 8 H 0.219779 0.001112 9 C -0.360069 0.021658 10 H 0.282952 0.007412 11 H 0.180437 0.003146 12 C -0.957891 0.000926 13 H 0.352294 0.000329 14 H 0.194635 -0.000800 15 H 0.214806 0.000989 16 C -1.343446 0.033310 17 H 0.322945 -0.002859 18 H 0.265032 0.000917 19 H 0.224386 0.001479 20 O -0.998379 0.924596 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.415013 0.014474 5 C 2.191751 -0.141257 6 C -0.154441 0.135679 9 C 0.103321 0.032216 12 C -0.196156 0.001445 16 C -0.531083 0.032848 20 O -0.998379 0.924596 APT charges: 1 1 H -0.000538 2 C 0.034241 3 H -0.019366 4 H -0.010391 5 C 0.045340 6 C 0.134114 7 H -0.016882 8 H -0.030733 9 C 0.103449 10 H -0.048642 11 H -0.021287 12 C 0.050082 13 H -0.005027 14 H -0.019186 15 H -0.024622 16 C 0.056121 17 H -0.022613 18 H -0.001177 19 H -0.010869 20 O -0.192015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.003947 5 C 0.045340 6 C 0.086500 9 C 0.033520 12 C 0.001247 16 C 0.021462 20 O -0.192015 Electronic spatial extent (au): = 915.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6935 Y= -0.4043 Z= -1.5175 Tot= 2.3096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3040 YY= -45.2258 ZZ= -47.5000 XY= 0.2672 XZ= -3.8717 YZ= -0.7021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2941 YY= 1.7842 ZZ= -0.4901 XY= 0.2672 XZ= -3.8717 YZ= -0.7021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6966 YYY= -1.4508 ZZZ= 1.5034 XYY= 2.5025 XXY= -0.6413 XXZ= -6.8256 XZZ= -4.1871 YZZ= -0.5318 YYZ= 2.2868 XYZ= -1.3321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.3984 YYYY= -270.8782 ZZZZ= -219.0200 XXXY= 10.2213 XXXZ= -7.4896 YYYX= 2.1023 YYYZ= -1.7642 ZZZX= 0.8381 ZZZY= 0.5733 XXYY= -169.5981 XXZZ= -166.9227 YYZZ= -84.0810 XXYZ= -2.5252 YYXZ= 0.7565 ZZXY= -0.1979 N-N= 3.291315207450D+02 E-N=-1.382692586140D+03 KE= 3.096935543437D+02 Exact polarizability: 89.458 -1.498 78.303 0.321 1.182 73.802 Approx polarizability: 86.071 1.278 80.781 2.648 0.741 83.037 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48407 -0.17273 -0.16147 2 C(13) 0.00846 9.51183 3.39406 3.17280 3 H(1) 0.00004 0.16260 0.05802 0.05424 4 H(1) -0.00032 -1.41358 -0.50440 -0.47152 5 C(13) -0.02909 -32.70066 -11.66841 -10.90777 6 C(13) 0.07025 78.97150 28.17900 26.34206 7 H(1) -0.00124 -5.56149 -1.98448 -1.85511 8 H(1) -0.00173 -7.72110 -2.75508 -2.57548 9 C(13) 0.01007 11.32510 4.04108 3.77765 10 H(1) 0.00249 11.12454 3.96951 3.71075 11 H(1) 0.00006 0.25040 0.08935 0.08353 12 C(13) -0.00062 -0.69937 -0.24955 -0.23329 13 H(1) 0.00010 0.46614 0.16633 0.15549 14 H(1) -0.00001 -0.04576 -0.01633 -0.01526 15 H(1) 0.00048 2.14671 0.76600 0.71607 16 C(13) 0.01568 17.62243 6.28812 5.87821 17 H(1) 0.00057 2.54340 0.90755 0.84839 18 H(1) -0.00031 -1.39261 -0.49692 -0.46453 19 H(1) -0.00054 -2.43142 -0.86759 -0.81103 20 O(17) 0.03143 -19.05432 -6.79906 -6.35584 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000205 0.005504 -0.005300 2 Atom -0.008367 0.009499 -0.001132 3 Atom -0.000846 -0.001749 0.002595 4 Atom -0.005904 0.002882 0.003021 5 Atom 0.019901 -0.037645 0.017744 6 Atom 0.094904 -0.025459 -0.069444 7 Atom 0.015123 -0.015170 0.000047 8 Atom -0.001345 0.013462 -0.012116 9 Atom 0.027682 -0.018495 -0.009187 10 Atom 0.001819 0.001054 -0.002873 11 Atom 0.000114 -0.004454 0.004340 12 Atom 0.004012 -0.001760 -0.002252 13 Atom 0.002534 -0.000752 -0.001782 14 Atom 0.003334 -0.001539 -0.001796 15 Atom 0.001930 -0.001013 -0.000917 16 Atom -0.021797 -0.000905 0.022702 17 Atom -0.002232 -0.003864 0.006096 18 Atom -0.007159 0.007188 -0.000029 19 Atom -0.003724 -0.006805 0.010529 20 Atom 1.200904 -1.102675 -0.098229 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008813 0.003032 -0.004003 2 Atom -0.014805 0.012990 -0.019566 3 Atom -0.001991 0.005111 -0.003834 4 Atom -0.000869 0.001727 -0.010770 5 Atom 0.022871 0.001060 -0.011175 6 Atom 0.095730 -0.036685 -0.019370 7 Atom 0.000274 -0.012868 0.004709 8 Atom 0.011292 0.001378 -0.006070 9 Atom 0.012930 0.022589 0.006243 10 Atom 0.003471 0.001941 -0.000748 11 Atom 0.001819 0.004325 0.001765 12 Atom -0.001799 0.002027 -0.000571 13 Atom -0.002180 0.001735 -0.000817 14 Atom -0.000973 -0.000350 0.000332 15 Atom -0.000398 0.001206 -0.000079 16 Atom -0.006484 -0.006978 0.033566 17 Atom 0.000667 0.003183 0.004388 18 Atom -0.001975 -0.000829 0.009468 19 Atom -0.000405 -0.006342 0.005124 20 Atom 1.365775 -2.187499 -1.019063 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.592 -1.282 -1.198 -0.6229 -0.2013 0.7559 1 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.5371 0.5926 0.6004 Bcc 0.0133 7.081 2.527 2.362 -0.5688 0.7800 -0.2610 Baa -0.0182 -2.447 -0.873 -0.816 0.7916 -0.0084 -0.6109 2 C(13) Bbb -0.0154 -2.069 -0.738 -0.690 0.4401 0.7015 0.5605 Bcc 0.0337 4.516 1.612 1.506 -0.4239 0.7126 -0.5591 Baa -0.0048 -2.558 -0.913 -0.853 -0.6423 0.4017 0.6527 3 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.5637 0.8246 0.0472 Bcc 0.0081 4.335 1.547 1.446 0.5193 -0.3983 0.7561 Baa -0.0080 -4.270 -1.524 -1.424 -0.2951 0.6600 0.6909 4 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 0.9510 0.2729 0.1455 Bcc 0.0139 7.413 2.645 2.473 0.0925 -0.7000 0.7081 Baa -0.0475 -6.368 -2.272 -2.124 -0.3195 0.9331 0.1651 5 C(13) Bbb 0.0188 2.522 0.900 0.841 0.3166 -0.0592 0.9467 Bcc 0.0287 3.845 1.372 1.283 0.8932 0.3547 -0.2765 Baa -0.0787 -10.564 -3.769 -3.524 -0.5044 0.7529 -0.4226 6 C(13) Bbb -0.0767 -10.296 -3.674 -3.434 -0.0642 0.4554 0.8880 Bcc 0.1554 20.860 7.443 6.958 0.8611 0.4751 -0.1814 Baa -0.0171 -9.126 -3.256 -3.044 -0.1546 0.9170 -0.3678 7 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 0.4824 0.3949 0.7819 Bcc 0.0226 12.068 4.306 4.025 0.8622 -0.0565 -0.5034 Baa -0.0150 -7.993 -2.852 -2.666 -0.3611 0.3296 0.8724 8 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.8162 -0.3408 0.4666 Bcc 0.0203 10.806 3.856 3.604 0.4510 0.8805 -0.1459 Baa -0.0219 -2.941 -1.049 -0.981 -0.1892 0.9718 -0.1408 9 C(13) Bbb -0.0199 -2.671 -0.953 -0.891 -0.4383 0.0447 0.8977 Bcc 0.0418 5.612 2.003 1.872 0.8787 0.2316 0.4175 Baa -0.0044 -2.358 -0.841 -0.787 -0.4694 0.4049 0.7847 10 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 -0.4488 0.6559 -0.6069 Bcc 0.0050 2.694 0.961 0.899 0.7604 0.6371 0.1262 Baa -0.0051 -2.721 -0.971 -0.908 -0.2983 0.9536 -0.0416 11 H(1) Bbb -0.0024 -1.306 -0.466 -0.435 0.7945 0.2239 -0.5645 Bcc 0.0075 4.027 1.437 1.343 0.5290 0.2014 0.8244 Baa -0.0029 -0.383 -0.137 -0.128 -0.2678 0.0617 0.9615 12 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 0.2710 0.9625 0.0137 Bcc 0.0051 0.688 0.246 0.230 0.9246 -0.2643 0.2744 Baa -0.0024 -1.278 -0.456 -0.426 -0.3037 0.0693 0.9502 13 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.4232 0.9034 0.0694 Bcc 0.0042 2.258 0.806 0.753 0.8536 -0.4232 0.3037 Baa -0.0020 -1.089 -0.388 -0.363 -0.0648 -0.6353 0.7696 14 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 0.1959 0.7481 0.6340 Bcc 0.0036 1.895 0.676 0.632 0.9785 -0.1919 -0.0760 Baa -0.0014 -0.732 -0.261 -0.244 -0.3573 -0.1949 0.9134 15 H(1) Bbb -0.0010 -0.559 -0.199 -0.186 0.0396 0.9739 0.2234 Bcc 0.0024 1.291 0.461 0.431 0.9332 -0.1160 0.3402 Baa -0.0254 -3.403 -1.214 -1.135 0.4750 0.7524 -0.4565 16 C(13) Bbb -0.0224 -3.006 -1.073 -1.003 0.8696 -0.3220 0.3742 Bcc 0.0478 6.409 2.287 2.138 -0.1346 0.5747 0.8072 Baa -0.0056 -2.997 -1.069 -1.000 0.1881 0.9018 -0.3890 17 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.9407 -0.2793 -0.1927 Bcc 0.0087 4.642 1.656 1.548 0.2824 0.3297 0.9009 Baa -0.0076 -4.032 -1.439 -1.345 0.9129 0.3000 -0.2768 18 H(1) Bbb -0.0064 -3.396 -1.212 -1.133 0.3960 -0.4864 0.7788 Bcc 0.0139 7.427 2.650 2.478 -0.0990 0.8206 0.5629 Baa -0.0087 -4.659 -1.662 -1.554 -0.3764 0.8570 -0.3519 19 H(1) Bbb -0.0054 -2.870 -1.024 -0.957 0.8655 0.4608 0.1966 Bcc 0.0141 7.529 2.687 2.511 -0.3306 0.2306 0.9152 Baa -1.7379 125.755 44.873 41.947 -0.2857 0.9370 0.2012 20 O(17) Bbb -1.7306 125.223 44.683 41.770 0.5953 0.0090 0.8034 Bcc 3.4685 -250.978 -89.555 -83.717 0.7510 0.3493 -0.5604 --------------------------------------------------------------------------------- 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 --- -9.4265 -7.2700 -0.0005 0.0005 0.0008 9.9568 Low frequencies --- 89.9357 115.1987 214.1047 Diagonal vibrational polarizability: 2.8621733 2.9187287 2.2984958 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 -- 89.9294 115.1868 214.0969 Red. masses -- 2.2135 1.8493 1.3029 Frc consts -- 0.0105 0.0145 0.0352 IR Inten -- 0.6342 0.3259 0.2836 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.13 0.23 0.09 0.05 0.09 0.04 -0.03 2 6 0.01 0.06 0.10 0.09 0.04 0.01 0.07 0.02 -0.03 3 1 0.03 0.11 0.08 -0.03 0.08 0.10 0.05 0.03 -0.02 4 1 0.03 0.07 0.14 0.09 -0.05 -0.11 0.08 -0.02 -0.04 5 6 -0.01 0.02 0.02 0.02 0.02 0.01 0.02 0.01 -0.02 6 6 0.00 0.05 0.08 -0.03 0.13 0.03 -0.01 0.03 -0.05 7 1 -0.01 0.13 0.03 -0.07 0.28 -0.07 0.00 0.04 -0.05 8 1 0.03 0.09 0.17 -0.07 0.18 0.21 -0.01 0.03 -0.03 9 6 0.00 -0.09 0.10 0.04 0.03 -0.05 -0.04 0.00 -0.01 10 1 -0.04 -0.02 0.33 0.17 -0.07 -0.21 0.01 -0.01 0.03 11 1 0.01 -0.35 0.12 0.11 0.21 -0.04 -0.09 0.00 -0.02 12 6 0.03 -0.02 -0.18 -0.11 -0.13 0.02 -0.07 -0.03 0.05 13 1 0.03 -0.09 -0.47 -0.16 -0.04 0.30 -0.22 -0.06 -0.38 14 1 0.06 0.27 -0.18 -0.29 -0.39 -0.04 0.31 0.22 0.18 15 1 0.01 -0.20 -0.12 0.02 -0.07 -0.17 -0.29 -0.29 0.41 16 6 -0.11 0.04 -0.07 -0.07 -0.04 0.01 0.06 0.01 0.00 17 1 -0.12 0.19 -0.08 -0.03 0.11 -0.05 0.18 0.21 -0.13 18 1 -0.21 -0.02 -0.16 -0.26 -0.10 -0.02 -0.17 -0.07 -0.06 19 1 -0.07 -0.01 -0.02 0.03 -0.18 0.09 0.20 -0.09 0.21 20 8 0.07 -0.06 -0.04 0.06 -0.04 -0.02 -0.04 -0.03 0.03 4 5 6 A A A Frequencies -- 223.4129 264.2518 296.9097 Red. masses -- 1.1646 2.3463 2.5255 Frc consts -- 0.0342 0.0965 0.1312 IR Inten -- 0.2579 1.3353 0.1560 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.03 -0.02 0.33 0.20 -0.09 -0.06 0.05 -0.06 2 6 -0.04 -0.02 -0.03 0.19 0.08 -0.08 0.05 0.07 0.00 3 1 -0.10 -0.03 0.02 0.16 0.16 -0.06 0.21 0.12 -0.13 4 1 -0.05 -0.06 -0.13 0.27 -0.11 -0.12 0.13 0.05 0.20 5 6 -0.02 0.00 0.00 -0.01 0.04 -0.04 -0.04 0.04 0.01 6 6 0.01 -0.04 0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.01 7 1 0.00 -0.06 0.03 0.00 0.00 -0.03 -0.09 -0.07 -0.02 8 1 0.03 -0.03 -0.01 0.07 0.04 -0.03 0.08 -0.01 -0.02 9 6 0.00 -0.03 0.02 -0.07 -0.11 0.09 0.11 -0.05 -0.10 10 1 -0.04 0.00 0.05 -0.08 -0.06 0.28 0.12 -0.08 -0.24 11 1 0.01 -0.07 0.03 -0.16 -0.28 0.07 0.15 0.10 -0.10 12 6 0.07 0.03 0.01 0.01 -0.03 0.04 0.17 -0.04 0.06 13 1 0.17 0.02 0.20 0.19 -0.06 0.27 0.16 -0.07 -0.07 14 1 -0.07 -0.07 -0.04 -0.18 -0.14 -0.03 0.42 0.01 0.14 15 1 0.15 0.18 -0.13 0.12 0.17 -0.15 0.01 -0.02 0.27 16 6 0.01 0.02 0.00 0.01 0.06 -0.05 -0.21 -0.07 0.01 17 1 0.21 0.44 -0.24 -0.07 -0.08 0.04 -0.29 -0.03 0.07 18 1 -0.43 -0.16 -0.16 0.20 0.12 -0.02 -0.31 -0.08 0.04 19 1 0.27 -0.18 0.38 -0.10 0.18 -0.18 -0.18 -0.22 -0.10 20 8 -0.03 0.02 0.00 -0.14 -0.04 0.07 -0.09 0.08 0.03 7 8 9 A A A Frequencies -- 316.0660 346.6477 392.4709 Red. masses -- 1.0758 2.6842 2.0347 Frc consts -- 0.0633 0.1900 0.1847 IR Inten -- 0.3177 2.0976 1.0872 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.18 0.17 -0.07 -0.03 -0.13 0.03 -0.09 0.29 2 6 -0.01 0.00 0.01 -0.09 -0.11 -0.08 -0.08 0.07 0.10 3 1 -0.43 0.05 0.34 -0.15 -0.29 -0.01 -0.20 0.22 0.18 4 1 -0.08 -0.22 -0.50 -0.16 -0.09 -0.25 -0.13 0.15 0.06 5 6 -0.01 0.01 0.02 0.02 -0.05 0.00 -0.02 -0.01 -0.10 6 6 0.00 -0.04 -0.01 0.01 0.11 0.10 -0.03 0.11 -0.04 7 1 -0.02 -0.11 0.03 0.01 0.34 -0.05 -0.07 0.36 -0.21 8 1 0.02 -0.05 -0.08 -0.06 0.16 0.34 -0.05 0.20 0.26 9 6 0.01 0.00 -0.03 0.12 0.05 0.00 -0.01 -0.07 -0.03 10 1 -0.01 0.00 -0.04 0.15 0.01 -0.12 -0.01 -0.05 0.07 11 1 0.02 0.00 -0.02 0.21 0.15 0.03 -0.04 -0.13 -0.03 12 6 0.02 0.01 -0.02 0.08 0.00 0.01 0.10 0.00 0.04 13 1 -0.01 0.00 -0.11 0.01 0.01 -0.07 0.20 -0.03 0.09 14 1 0.10 0.07 0.00 0.15 0.03 0.03 0.17 -0.01 0.07 15 1 -0.03 -0.04 0.05 0.04 -0.07 0.07 0.03 0.16 0.09 16 6 -0.02 0.00 0.02 0.00 0.09 -0.12 0.10 -0.08 0.03 17 1 -0.07 -0.06 0.07 -0.05 0.10 -0.08 0.21 -0.27 -0.03 18 1 0.04 0.03 0.05 0.17 0.07 -0.27 0.11 0.01 0.23 19 1 -0.07 0.03 -0.06 -0.10 0.25 -0.17 0.13 -0.09 0.08 20 8 0.01 0.02 0.01 -0.13 -0.11 0.11 -0.06 -0.04 -0.07 10 11 12 A A A Frequencies -- 408.4941 443.8411 491.8453 Red. masses -- 3.6097 2.6363 2.3663 Frc consts -- 0.3549 0.3060 0.3373 IR Inten -- 0.1684 1.5341 1.4622 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.26 0.38 -0.15 0.07 -0.05 0.19 0.08 0.05 2 6 0.04 -0.05 0.15 -0.09 0.13 -0.06 0.06 0.04 0.00 3 1 -0.07 0.12 0.22 -0.13 0.04 -0.02 0.10 0.32 -0.06 4 1 -0.02 0.06 0.15 -0.17 0.25 -0.11 0.22 -0.17 0.14 5 6 0.13 -0.11 -0.09 0.04 0.12 -0.06 -0.15 -0.05 -0.05 6 6 0.10 -0.01 -0.01 0.14 0.00 -0.04 -0.02 -0.08 0.16 7 1 0.23 0.01 0.02 0.23 -0.25 0.14 0.06 -0.13 0.22 8 1 0.02 -0.05 -0.05 0.25 -0.06 -0.34 0.01 -0.11 0.04 9 6 0.02 0.07 0.07 0.09 0.08 0.08 0.08 0.07 0.07 10 1 0.03 0.08 0.11 0.11 0.08 0.14 0.07 0.00 -0.25 11 1 -0.01 0.03 0.06 0.04 0.02 0.07 0.29 0.30 0.12 12 6 -0.08 0.01 -0.03 -0.03 -0.01 -0.03 0.00 -0.01 -0.02 13 1 -0.18 0.06 -0.04 -0.16 0.05 -0.02 -0.10 0.01 -0.13 14 1 -0.21 0.01 -0.08 -0.17 -0.03 -0.08 -0.05 0.07 -0.04 15 1 0.02 -0.13 -0.13 0.08 -0.17 -0.13 0.04 -0.19 -0.03 16 6 0.01 -0.14 -0.17 -0.02 -0.07 0.06 0.05 0.01 0.01 17 1 -0.06 -0.04 -0.14 -0.03 -0.15 0.08 0.25 -0.12 -0.13 18 1 -0.08 -0.20 -0.25 -0.18 -0.01 0.28 0.17 0.07 0.08 19 1 0.04 -0.25 -0.23 0.06 -0.29 0.00 0.05 0.18 0.21 20 8 -0.15 0.20 0.07 -0.08 -0.16 0.03 -0.09 0.00 -0.14 13 14 15 A A A Frequencies -- 695.6300 796.9630 862.8030 Red. masses -- 2.6602 1.3826 3.1408 Frc consts -- 0.7585 0.5174 1.3776 IR Inten -- 1.6840 6.2631 7.5740 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.14 -0.08 0.02 -0.11 0.06 -0.01 -0.29 0.12 2 6 -0.02 0.17 -0.06 0.01 -0.07 0.02 0.09 -0.09 0.03 3 1 -0.06 0.04 -0.03 0.00 -0.05 0.03 0.00 -0.24 0.11 4 1 -0.12 0.30 -0.15 -0.01 -0.04 0.01 -0.07 0.15 -0.03 5 6 0.14 0.06 0.01 0.00 0.01 -0.04 0.21 0.08 -0.06 6 6 -0.11 -0.10 0.16 0.07 0.02 -0.06 0.00 -0.10 0.13 7 1 -0.11 -0.05 0.12 0.15 0.09 -0.08 -0.01 0.09 0.00 8 1 -0.06 -0.07 0.19 0.12 0.06 0.02 0.07 -0.03 0.27 9 6 -0.09 -0.08 0.00 -0.05 -0.06 0.06 0.00 -0.04 -0.07 10 1 -0.07 -0.19 -0.44 0.16 -0.25 -0.36 -0.16 0.06 0.02 11 1 0.14 0.32 0.04 -0.03 0.46 0.02 0.07 -0.24 -0.04 12 6 -0.03 0.01 0.00 -0.03 0.00 0.02 -0.05 0.06 -0.03 13 1 0.20 -0.11 -0.10 0.31 -0.20 -0.19 -0.18 0.15 0.13 14 1 -0.01 0.21 -0.01 -0.19 0.41 -0.05 0.12 -0.19 0.04 15 1 -0.05 0.16 -0.01 0.08 0.12 -0.14 -0.18 0.10 0.13 16 6 0.08 -0.08 -0.11 -0.03 0.06 0.06 -0.03 0.13 0.11 17 1 0.00 -0.06 -0.04 -0.06 0.05 0.09 -0.20 0.16 0.25 18 1 0.01 -0.10 -0.09 -0.09 0.06 0.10 -0.20 0.14 0.23 19 1 0.10 -0.21 -0.21 -0.02 0.00 0.02 0.01 -0.11 -0.07 20 8 0.03 -0.01 0.05 -0.01 0.00 -0.01 -0.12 -0.02 -0.15 16 17 18 A A A Frequencies -- 868.1184 911.6703 931.3425 Red. masses -- 1.7929 1.7904 1.3886 Frc consts -- 0.7961 0.8767 0.7097 IR Inten -- 0.5353 3.7325 3.8776 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.10 0.00 -0.04 0.24 -0.17 0.07 -0.27 0.20 2 6 -0.06 0.07 -0.06 -0.01 -0.02 0.07 -0.01 0.00 -0.08 3 1 -0.02 0.38 -0.12 0.11 -0.27 0.00 -0.12 0.34 -0.02 4 1 0.08 -0.07 0.09 0.06 -0.22 -0.04 -0.03 0.17 0.09 5 6 -0.04 -0.07 0.00 -0.07 0.04 0.00 -0.01 -0.05 -0.02 6 6 0.13 -0.13 -0.02 0.13 0.02 0.06 0.05 0.08 0.06 7 1 0.02 0.36 -0.36 0.09 -0.02 0.08 0.13 -0.15 0.22 8 1 0.02 0.02 0.57 0.23 0.04 0.04 0.12 0.01 -0.21 9 6 0.03 -0.03 -0.03 0.00 -0.08 -0.07 -0.01 -0.04 -0.04 10 1 -0.10 0.04 -0.01 0.05 -0.09 -0.02 0.10 -0.08 0.00 11 1 -0.10 -0.05 -0.07 0.10 -0.12 -0.04 0.14 -0.08 0.01 12 6 -0.06 0.08 0.01 -0.11 0.07 -0.03 -0.06 0.01 -0.04 13 1 -0.19 0.13 0.00 0.02 0.04 0.10 0.13 -0.04 0.10 14 1 -0.12 0.03 -0.01 0.10 -0.01 0.05 0.18 -0.04 0.05 15 1 -0.02 -0.05 -0.01 -0.27 0.34 0.11 -0.24 0.33 0.11 16 6 0.00 0.01 0.04 -0.03 -0.01 -0.10 -0.01 -0.03 0.06 17 1 -0.11 0.12 0.11 0.25 -0.35 -0.26 -0.06 0.21 0.06 18 1 -0.02 -0.05 -0.08 -0.03 0.14 0.25 0.15 -0.14 -0.27 19 1 -0.04 0.02 -0.04 0.09 -0.08 0.11 -0.14 0.23 0.07 20 8 0.02 0.00 0.04 0.01 0.00 0.03 0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 994.0194 1004.6092 1057.0171 Red. masses -- 1.7652 1.4619 1.9700 Frc consts -- 1.0276 0.8693 1.2968 IR Inten -- 3.2980 2.3710 0.8533 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.36 -0.18 0.16 -0.05 0.09 -0.06 0.35 -0.20 2 6 -0.06 0.00 0.07 -0.07 -0.07 -0.03 -0.03 0.10 0.04 3 1 0.12 -0.05 -0.07 0.02 0.37 -0.13 0.09 -0.15 -0.04 4 1 0.13 -0.35 0.06 0.15 -0.30 0.22 0.00 -0.06 -0.13 5 6 0.00 0.04 0.12 -0.03 0.03 -0.06 0.08 -0.14 -0.01 6 6 0.02 0.03 -0.01 -0.02 0.02 0.03 0.06 -0.02 0.01 7 1 -0.03 -0.03 0.01 0.14 0.00 0.09 0.48 0.18 0.01 8 1 0.05 0.03 -0.05 -0.10 -0.04 -0.06 -0.34 -0.15 0.02 9 6 0.03 0.00 -0.01 -0.04 0.03 0.02 -0.10 0.11 0.01 10 1 0.19 -0.05 0.10 -0.07 0.04 -0.04 -0.05 0.08 0.04 11 1 -0.06 -0.03 -0.04 0.10 0.01 0.06 -0.07 0.05 0.02 12 6 -0.04 0.00 0.00 0.02 -0.04 -0.04 0.03 -0.11 -0.06 13 1 0.13 -0.07 -0.01 0.04 -0.02 0.07 0.25 -0.18 0.06 14 1 0.00 0.10 0.01 0.16 -0.15 0.02 0.27 -0.15 0.02 15 1 -0.06 0.16 -0.01 -0.07 0.05 0.07 -0.11 0.17 0.05 16 6 0.12 -0.06 0.01 0.06 0.08 -0.03 -0.05 0.03 0.05 17 1 -0.27 0.28 0.27 -0.16 -0.05 0.17 0.02 -0.01 0.00 18 1 0.01 -0.23 -0.31 -0.29 0.11 0.24 0.00 0.05 0.06 19 1 0.01 -0.12 -0.32 0.16 -0.38 -0.32 -0.03 0.08 0.14 20 8 -0.07 -0.01 -0.10 0.04 -0.01 0.06 -0.02 0.01 -0.02 22 23 24 A A A Frequencies -- 1085.2165 1095.3621 1150.5822 Red. masses -- 1.8401 1.5954 1.9137 Frc consts -- 1.2768 1.1278 1.4926 IR Inten -- 0.4886 2.5852 0.9070 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 0.01 -0.14 0.05 -0.09 0.15 0.28 -0.06 2 6 -0.01 0.02 -0.02 0.05 0.04 0.04 -0.12 0.00 0.02 3 1 0.00 0.08 -0.04 0.00 -0.27 0.10 0.13 0.22 -0.19 4 1 0.00 0.02 0.00 -0.08 0.15 -0.15 0.17 -0.42 0.17 5 6 0.06 -0.07 -0.01 -0.08 -0.04 -0.02 0.19 -0.01 -0.02 6 6 -0.11 -0.05 -0.07 -0.04 0.00 -0.10 -0.05 0.06 -0.04 7 1 -0.15 -0.02 -0.10 0.22 0.10 -0.08 0.10 -0.03 0.05 8 1 -0.39 -0.13 -0.04 0.01 0.04 -0.04 0.00 0.02 -0.20 9 6 0.17 0.00 0.05 0.02 -0.07 0.12 -0.01 -0.11 0.02 10 1 0.49 -0.11 0.26 -0.10 -0.09 -0.27 -0.09 -0.11 -0.18 11 1 0.19 -0.19 0.07 0.49 0.05 0.25 0.22 0.01 0.08 12 6 -0.11 0.02 0.02 0.00 0.06 -0.06 0.03 0.08 0.02 13 1 0.20 -0.11 0.01 -0.19 0.19 0.16 -0.25 0.19 0.01 14 1 -0.02 0.25 0.04 0.16 -0.24 0.02 -0.11 -0.09 -0.02 15 1 -0.14 0.33 0.00 -0.15 0.01 0.14 0.06 -0.21 0.03 16 6 -0.03 0.05 -0.01 0.04 0.00 0.03 -0.07 -0.01 0.03 17 1 0.03 -0.10 -0.02 -0.12 0.10 0.14 0.12 0.00 -0.12 18 1 -0.09 0.12 0.18 -0.06 -0.08 -0.09 0.15 0.03 0.00 19 1 0.05 -0.07 0.03 -0.01 -0.06 -0.16 -0.08 0.18 0.22 20 8 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1169.1630 1262.3099 1285.5555 Red. masses -- 2.2986 2.8098 1.3571 Frc consts -- 1.8513 2.6379 1.3214 IR Inten -- 1.3437 19.3767 1.8448 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.11 0.11 0.06 -0.17 0.10 0.03 -0.12 0.07 2 6 -0.02 -0.07 -0.01 0.02 0.01 -0.10 0.02 -0.02 -0.03 3 1 -0.01 0.11 -0.03 -0.16 0.23 0.03 -0.08 0.05 0.04 4 1 0.06 -0.10 0.15 -0.03 0.25 0.10 0.00 0.08 0.08 5 6 0.04 0.20 0.05 0.04 -0.10 0.30 -0.02 0.08 0.11 6 6 -0.01 -0.11 -0.09 0.08 0.05 -0.05 -0.01 -0.01 -0.02 7 1 -0.17 0.15 -0.29 -0.14 -0.10 -0.01 0.65 0.26 0.01 8 1 0.09 0.05 0.26 -0.08 0.01 0.00 -0.28 -0.11 -0.05 9 6 -0.02 0.10 0.12 -0.05 -0.05 0.06 -0.02 -0.01 -0.07 10 1 -0.01 0.06 -0.03 0.18 -0.19 -0.04 -0.10 0.04 -0.02 11 1 0.12 0.14 0.16 -0.18 0.28 0.00 0.37 -0.28 0.07 12 6 -0.01 -0.06 -0.09 0.04 0.04 -0.06 -0.01 0.00 0.07 13 1 0.17 -0.08 0.16 -0.13 0.15 0.12 0.02 -0.06 -0.13 14 1 0.32 -0.17 0.04 0.10 -0.23 -0.03 -0.15 0.15 0.01 15 1 -0.20 0.21 0.11 -0.07 -0.09 0.12 0.12 -0.03 -0.10 16 6 -0.05 -0.08 -0.02 0.00 0.06 -0.10 -0.01 -0.02 -0.02 17 1 0.17 0.01 -0.21 -0.01 -0.28 -0.03 0.07 -0.05 -0.09 18 1 0.23 -0.05 -0.11 -0.11 0.18 0.27 0.04 0.00 -0.02 19 1 -0.09 0.21 0.20 0.19 -0.20 0.09 0.00 -0.03 -0.02 20 8 0.00 -0.01 0.00 -0.06 0.00 -0.08 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1318.7652 1352.3551 1381.0800 Red. masses -- 1.2645 1.2367 1.4014 Frc consts -- 1.2957 1.3326 1.5749 IR Inten -- 1.8427 5.0555 1.7845 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.05 -0.02 0.01 0.05 -0.04 0.00 -0.04 0.05 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 3 1 0.00 0.09 -0.03 0.01 0.07 -0.01 0.03 -0.08 -0.02 4 1 -0.02 0.04 -0.01 -0.04 0.05 -0.02 0.02 -0.06 -0.02 5 6 0.03 -0.09 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.02 6 6 -0.03 0.01 -0.03 -0.12 -0.06 0.00 0.07 -0.01 -0.01 7 1 -0.12 -0.03 -0.04 0.45 0.16 0.04 -0.37 -0.13 -0.06 8 1 0.62 0.24 0.02 0.55 0.18 0.05 -0.02 0.00 0.12 9 6 0.01 0.05 -0.01 -0.03 0.03 -0.02 -0.15 0.06 -0.03 10 1 -0.43 0.26 -0.07 0.50 -0.19 0.21 0.45 -0.21 0.12 11 1 0.33 -0.16 0.10 -0.17 0.06 -0.07 0.56 -0.21 0.20 12 6 -0.04 -0.05 0.03 0.01 0.03 -0.01 0.02 0.03 0.03 13 1 0.16 -0.15 -0.05 -0.01 0.04 0.00 0.04 -0.03 -0.12 14 1 0.00 0.14 0.04 0.06 -0.13 0.00 -0.06 -0.13 0.00 15 1 0.03 0.08 -0.08 0.03 -0.10 -0.01 0.11 -0.17 -0.03 16 6 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 17 1 0.00 -0.09 0.01 0.02 -0.04 -0.01 0.09 -0.06 -0.04 18 1 -0.04 0.04 0.04 0.03 0.00 -0.03 -0.01 -0.04 -0.11 19 1 0.05 -0.08 0.00 0.02 -0.04 0.01 -0.02 -0.07 -0.12 20 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1392.9487 1417.2179 1425.2488 Red. masses -- 1.2310 1.2279 1.2484 Frc consts -- 1.4073 1.4531 1.4941 IR Inten -- 4.3375 6.9128 8.0278 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.28 0.29 -0.04 0.29 -0.30 0.07 0.04 0.01 2 6 -0.02 0.08 -0.04 0.02 -0.09 0.04 0.00 -0.02 0.01 3 1 0.00 -0.37 0.00 0.00 0.42 0.00 0.07 0.03 -0.05 4 1 0.21 -0.28 0.10 -0.22 0.29 -0.10 -0.07 0.08 -0.04 5 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 7 1 0.05 0.03 0.00 -0.07 0.04 -0.05 0.00 -0.03 0.03 8 1 0.03 0.01 -0.03 -0.08 -0.05 -0.07 -0.10 -0.03 0.00 9 6 0.03 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.02 0.01 10 1 -0.07 0.04 -0.01 -0.04 0.02 0.04 -0.11 0.04 -0.04 11 1 -0.15 0.07 -0.05 -0.01 0.08 0.00 -0.09 0.03 -0.04 12 6 0.00 -0.01 -0.01 0.02 -0.02 -0.01 -0.10 0.10 0.01 13 1 -0.03 0.02 0.04 -0.08 0.04 0.03 0.50 -0.20 -0.08 14 1 0.01 0.03 -0.01 -0.07 0.07 -0.04 0.36 -0.38 0.17 15 1 -0.03 0.05 0.02 -0.06 0.08 0.06 0.20 -0.45 -0.23 16 6 -0.03 0.06 0.07 -0.03 0.05 0.06 0.00 0.01 0.01 17 1 0.26 -0.28 -0.13 0.27 -0.23 -0.15 0.05 -0.07 -0.02 18 1 0.11 -0.12 -0.40 0.11 -0.10 -0.35 0.01 -0.03 -0.09 19 1 0.05 -0.32 -0.21 0.02 -0.28 -0.22 0.01 -0.05 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1481.8841 1492.3741 1492.5969 Red. masses -- 1.0487 1.0572 1.0662 Frc consts -- 1.3568 1.3872 1.3995 IR Inten -- 2.2252 1.7083 1.2497 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.14 -0.11 0.05 0.12 -0.09 -0.27 -0.18 0.00 2 6 0.03 0.02 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 3 1 -0.16 0.17 0.13 -0.15 -0.05 0.12 0.04 0.19 -0.03 4 1 0.10 -0.24 -0.13 0.04 0.07 0.22 0.02 -0.21 -0.28 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.01 6 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.01 0.01 -0.04 7 1 -0.02 -0.01 0.01 0.11 -0.34 0.23 0.12 -0.24 0.17 8 1 0.00 0.01 0.00 -0.05 0.13 0.39 -0.08 0.09 0.31 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 10 1 0.00 -0.01 -0.01 0.04 -0.06 -0.17 -0.09 0.11 0.35 11 1 -0.01 0.01 0.00 -0.10 -0.16 -0.02 0.13 0.36 0.01 12 6 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.01 13 1 -0.03 0.00 -0.04 -0.08 0.07 0.20 -0.10 -0.01 -0.18 14 1 0.11 -0.03 0.05 0.19 0.22 0.06 0.05 -0.11 0.03 15 1 0.07 0.03 -0.10 0.10 -0.05 -0.13 0.04 0.16 -0.09 16 6 -0.04 -0.02 0.00 0.01 -0.01 0.03 0.02 0.01 0.00 17 1 0.03 0.41 -0.12 0.24 0.11 -0.19 0.02 -0.18 0.03 18 1 0.48 0.20 0.18 -0.15 0.00 0.12 -0.22 -0.09 -0.07 19 1 0.10 -0.34 -0.09 -0.19 0.10 -0.31 -0.06 0.17 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1497.9767 1502.9114 1512.2669 Red. masses -- 1.0541 1.0552 1.0476 Frc consts -- 1.3936 1.4043 1.4116 IR Inten -- 4.6356 4.6101 5.0408 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.05 0.07 0.12 -0.09 0.17 -0.23 -0.08 -0.07 2 6 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.02 0.01 0.00 3 1 0.04 -0.13 -0.04 0.33 0.04 -0.26 -0.12 0.09 0.10 4 1 -0.02 0.10 0.10 -0.15 0.05 -0.30 0.08 -0.16 -0.05 5 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 0.01 0.00 6 6 0.00 -0.01 0.01 -0.01 0.01 -0.04 0.00 0.00 0.01 7 1 -0.02 0.09 -0.06 0.13 -0.26 0.19 0.00 0.04 -0.02 8 1 0.04 -0.03 -0.10 -0.06 0.10 0.31 0.00 -0.02 -0.04 9 6 0.01 -0.03 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.03 10 1 -0.10 0.12 0.36 -0.01 -0.01 -0.15 -0.02 0.04 0.15 11 1 0.13 0.36 0.00 -0.07 -0.17 -0.02 0.12 0.09 0.00 12 6 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.04 13 1 0.13 -0.06 -0.05 0.18 -0.06 0.04 0.27 0.02 0.56 14 1 -0.19 -0.11 -0.07 -0.31 -0.03 -0.12 -0.07 0.37 -0.06 15 1 -0.13 -0.05 0.17 -0.20 -0.11 0.29 -0.10 -0.46 0.20 16 6 0.00 -0.03 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 17 1 0.24 0.31 -0.24 -0.02 0.11 -0.02 -0.04 -0.09 0.05 18 1 -0.04 0.08 0.27 0.19 0.06 0.02 -0.06 -0.03 -0.05 19 1 -0.19 0.05 -0.37 0.07 -0.15 0.01 0.01 0.05 0.07 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 -- 1515.9457 1522.5633 3051.2235 Red. masses -- 1.0598 1.0554 1.0365 Frc consts -- 1.4350 1.4415 5.6856 IR Inten -- 18.1972 12.5318 4.5945 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.07 0.13 0.06 0.21 -0.16 0.11 -0.15 -0.19 2 6 -0.02 -0.01 0.00 0.01 -0.01 -0.03 0.00 0.02 -0.01 3 1 0.22 -0.14 -0.17 -0.32 -0.15 0.25 0.17 0.03 0.22 4 1 -0.11 0.18 0.00 0.11 0.09 0.42 -0.23 -0.11 0.08 5 6 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 7 1 0.01 -0.07 0.04 0.06 -0.20 0.13 0.01 -0.01 -0.02 8 1 -0.05 0.01 0.08 -0.05 0.07 0.24 0.01 -0.01 0.01 9 6 -0.02 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 10 1 -0.01 0.05 0.28 -0.05 0.07 0.15 0.07 0.13 -0.03 11 1 0.16 0.25 0.02 0.08 0.13 0.01 -0.03 0.00 0.10 12 6 -0.02 -0.03 -0.01 0.01 0.01 0.01 0.03 -0.02 -0.01 13 1 -0.20 0.12 0.24 0.13 -0.09 -0.15 0.15 0.32 -0.08 14 1 0.29 0.29 0.10 -0.20 -0.16 -0.07 -0.17 0.01 0.48 15 1 0.17 -0.01 -0.24 -0.11 0.00 0.15 -0.36 -0.07 -0.28 16 6 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 17 1 -0.14 0.09 0.08 -0.17 -0.05 0.14 -0.14 -0.03 -0.17 18 1 0.26 0.06 -0.02 0.20 0.01 -0.12 0.04 -0.17 0.08 19 1 0.14 -0.19 0.15 0.16 -0.14 0.23 0.18 0.09 -0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3052.4424 3056.2293 3058.8947 Red. masses -- 1.0362 1.0433 1.0526 Frc consts -- 5.6885 5.7416 5.8027 IR Inten -- 42.4736 12.1754 25.5125 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.16 0.20 -0.16 0.21 0.26 0.07 -0.09 -0.11 2 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.01 0.00 3 1 -0.19 -0.03 -0.23 -0.24 -0.03 -0.30 0.09 0.01 0.11 4 1 0.26 0.13 -0.09 0.34 0.17 -0.12 -0.13 -0.07 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 0.00 0.01 0.02 0.01 -0.03 -0.05 -0.04 0.09 0.13 8 1 0.00 0.01 0.00 0.01 -0.03 0.01 0.07 -0.22 0.06 9 6 0.00 0.01 0.01 -0.01 -0.03 -0.02 -0.01 -0.05 -0.02 10 1 -0.02 -0.05 0.01 0.18 0.34 -0.09 0.27 0.53 -0.14 11 1 0.04 -0.01 -0.13 -0.12 0.01 0.37 -0.14 0.01 0.43 12 6 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 13 1 0.11 0.24 -0.06 -0.01 -0.02 0.01 -0.04 -0.08 0.02 14 1 -0.14 0.01 0.40 0.00 0.00 0.01 0.03 0.00 -0.09 15 1 -0.27 -0.05 -0.21 -0.05 -0.01 -0.04 0.00 0.00 0.00 16 6 0.01 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 17 1 0.22 0.04 0.26 -0.19 -0.04 -0.22 0.18 0.03 0.21 18 1 -0.07 0.28 -0.13 0.06 -0.23 0.11 -0.06 0.26 -0.12 19 1 -0.29 -0.15 0.11 0.24 0.12 -0.10 -0.26 -0.13 0.10 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 -- 3065.1927 3091.1872 3117.9550 Red. masses -- 1.0616 1.0995 1.1027 Frc consts -- 5.8766 6.1900 6.3163 IR Inten -- 5.2384 17.3094 21.7187 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.04 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.03 -0.07 -0.01 7 1 -0.20 0.42 0.63 -0.06 0.13 0.20 -0.11 0.22 0.36 8 1 0.15 -0.45 0.13 0.02 -0.06 0.02 -0.22 0.66 -0.22 9 6 -0.01 0.00 0.02 0.04 0.04 -0.06 -0.01 -0.01 0.01 10 1 0.00 0.01 0.00 -0.27 -0.53 0.12 0.08 0.15 -0.03 11 1 0.09 -0.02 -0.29 -0.19 0.04 0.64 0.03 -0.01 -0.08 12 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 0.01 0.04 13 1 -0.01 -0.01 0.00 0.09 0.19 -0.04 -0.02 -0.05 0.02 14 1 -0.02 0.00 0.04 0.06 0.00 -0.18 0.10 0.00 -0.27 15 1 0.00 0.00 0.00 -0.12 -0.03 -0.08 -0.29 -0.06 -0.22 16 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 17 1 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 0.02 0.00 0.02 18 1 0.02 -0.09 0.04 -0.01 0.04 -0.02 0.01 -0.06 0.03 19 1 0.10 0.05 -0.04 -0.04 -0.02 0.02 -0.03 -0.01 0.01 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 -- 3120.8241 3128.5338 3133.3896 Red. masses -- 1.1019 1.1026 1.1019 Frc consts -- 6.3229 6.3586 6.3744 IR Inten -- 31.6673 6.0148 57.2236 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.03 0.04 -0.07 -0.09 0.06 -0.09 -0.11 2 6 0.00 0.00 0.00 -0.07 -0.02 -0.01 -0.04 -0.01 0.00 3 1 -0.01 0.00 -0.01 0.29 0.04 0.38 0.15 0.02 0.20 4 1 0.01 0.00 0.00 0.51 0.26 -0.19 0.32 0.17 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.07 0.15 0.24 0.00 -0.01 -0.01 -0.01 0.02 0.03 8 1 -0.11 0.34 -0.11 0.00 -0.01 0.00 -0.01 0.05 -0.02 9 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.02 0.00 0.02 0.04 -0.01 0.03 0.05 -0.01 11 1 -0.07 0.01 0.21 0.02 0.00 -0.06 0.00 0.00 0.01 12 6 -0.02 0.00 -0.08 -0.01 -0.01 0.01 -0.02 -0.02 0.00 13 1 -0.04 -0.08 0.00 0.07 0.17 -0.04 0.13 0.28 -0.07 14 1 -0.20 0.01 0.55 0.02 -0.01 -0.08 0.02 -0.01 -0.07 15 1 0.47 0.09 0.35 0.05 0.01 0.05 0.13 0.02 0.10 16 6 0.01 0.00 0.00 0.05 0.02 0.01 -0.06 -0.03 -0.01 17 1 -0.02 0.00 -0.03 -0.23 -0.04 -0.29 0.32 0.06 0.40 18 1 0.00 -0.01 0.00 0.02 -0.05 0.03 -0.03 0.07 -0.04 19 1 -0.06 -0.03 0.02 -0.36 -0.18 0.15 0.49 0.24 -0.21 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 -- 3138.2151 3141.0186 3143.8731 Red. masses -- 1.1006 1.1034 1.1031 Frc consts -- 6.3864 6.4142 6.4238 IR Inten -- 7.9968 18.3884 28.5588 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 -0.31 0.42 0.51 -0.15 0.20 0.24 2 6 0.03 0.01 0.01 0.02 -0.03 -0.08 0.00 -0.02 -0.04 3 1 -0.18 -0.02 -0.23 0.29 0.03 0.34 0.17 0.02 0.21 4 1 -0.22 -0.11 0.08 -0.20 -0.11 0.06 -0.06 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 8 1 -0.02 0.05 -0.01 -0.02 0.06 -0.02 0.01 -0.05 0.02 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.07 0.15 -0.03 0.02 0.03 -0.01 -0.02 -0.03 0.01 11 1 0.03 -0.01 -0.09 0.00 0.00 -0.01 -0.02 0.00 0.06 12 6 -0.05 -0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.30 0.68 -0.16 0.05 0.12 -0.03 -0.03 -0.06 0.01 14 1 0.07 -0.02 -0.23 0.01 0.00 -0.03 -0.01 0.00 0.04 15 1 0.25 0.04 0.20 0.05 0.01 0.04 -0.01 0.00 -0.01 16 6 0.01 0.02 -0.01 0.00 -0.03 0.03 -0.02 0.06 -0.06 17 1 -0.03 0.00 -0.04 -0.11 -0.03 -0.13 0.29 0.07 0.34 18 1 0.04 -0.14 0.06 -0.08 0.31 -0.14 0.16 -0.64 0.29 19 1 -0.16 -0.07 0.06 0.13 0.06 -0.05 -0.20 -0.09 0.07 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 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 454.310111083.841651128.43476 X 0.99934 -0.01515 -0.03303 Y 0.01405 0.99935 -0.03318 Z 0.03352 0.03269 0.99890 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19065 0.07991 0.07676 Rotational constants (GHZ): 3.97249 1.66513 1.59933 Zero-point vibrational energy 474789.6 (Joules/Mol) 113.47745 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.39 165.73 308.04 321.44 380.20 (Kelvin) 427.19 454.75 498.75 564.68 587.73 638.59 707.65 1000.86 1146.65 1241.38 1249.03 1311.69 1339.99 1430.17 1445.41 1520.81 1561.38 1575.98 1655.43 1682.16 1816.18 1849.63 1897.41 1945.73 1987.06 2004.14 2039.06 2050.61 2132.10 2147.19 2147.51 2155.25 2162.35 2175.81 2181.11 2190.63 4390.02 4391.78 4397.23 4401.06 4410.12 4447.52 4486.04 4490.16 4501.26 4508.24 4515.19 4519.22 4523.33 Zero-point correction= 0.180838 (Hartree/Particle) Thermal correction to Energy= 0.189691 Thermal correction to Enthalpy= 0.190636 Thermal correction to Gibbs Free Energy= 0.147601 Sum of electronic and zero-point Energies= -311.466883 Sum of electronic and thermal Energies= -311.458030 Sum of electronic and thermal Enthalpies= -311.457086 Sum of electronic and thermal Free Energies= -311.500120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.033 32.956 90.574 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.810 Vibrational 117.256 26.994 21.636 Vibration 1 0.602 1.956 3.662 Vibration 2 0.608 1.937 3.180 Vibration 3 0.644 1.819 2.008 Vibration 4 0.649 1.805 1.931 Vibration 5 0.671 1.738 1.634 Vibration 6 0.691 1.679 1.434 Vibration 7 0.703 1.643 1.330 Vibration 8 0.725 1.582 1.181 Vibration 9 0.760 1.486 0.991 Vibration 10 0.773 1.452 0.932 Vibration 11 0.803 1.374 0.815 Vibration 12 0.848 1.268 0.679 Q Log10(Q) Ln(Q) Total Bot 0.128356D-67 -67.891583 -156.326148 Total V=0 0.194027D+16 15.287863 35.201604 Vib (Bot) 0.601981D-81 -81.220417 -187.016922 Vib (Bot) 1 0.228632D+01 0.359138 0.826945 Vib (Bot) 2 0.177608D+01 0.249462 0.574409 Vib (Bot) 3 0.926158D+00 -0.033315 -0.076711 Vib (Bot) 4 0.884098D+00 -0.053499 -0.123187 Vib (Bot) 5 0.733478D+00 -0.134613 -0.309958 Vib (Bot) 6 0.641630D+00 -0.192715 -0.443743 Vib (Bot) 7 0.596149D+00 -0.224645 -0.517264 Vib (Bot) 8 0.533393D+00 -0.272952 -0.628496 Vib (Bot) 9 0.456628D+00 -0.340438 -0.783887 Vib (Bot) 10 0.433596D+00 -0.362915 -0.835642 Vib (Bot) 11 0.388295D+00 -0.410838 -0.945989 Vib (Bot) 12 0.336567D+00 -0.472929 -1.088959 Vib (V=0) 0.909973D+02 1.959029 4.510830 Vib (V=0) 1 0.284036D+01 0.453373 1.043930 Vib (V=0) 2 0.234512D+01 0.370165 0.852336 Vib (V=0) 3 0.155251D+01 0.191033 0.439870 Vib (V=0) 4 0.151569D+01 0.180611 0.415872 Vib (V=0) 5 0.138769D+01 0.142292 0.327639 Vib (V=0) 6 0.131344D+01 0.118411 0.272652 Vib (V=0) 7 0.127807D+01 0.106555 0.245352 Vib (V=0) 8 0.123110D+01 0.090294 0.207909 Vib (V=0) 9 0.117713D+01 0.070825 0.163082 Vib (V=0) 10 0.116182D+01 0.065139 0.149988 Vib (V=0) 11 0.113307D+01 0.054255 0.124928 Vib (V=0) 12 0.110272D+01 0.042467 0.097784 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.266836D+06 5.426244 12.494388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002445 -0.000001643 -0.000002313 2 6 -0.000001051 -0.000003975 -0.000004372 3 1 -0.000002772 -0.000000298 0.000000767 4 1 -0.000003463 0.000001891 0.000000331 5 6 -0.000009750 0.000009638 0.000019829 6 6 0.000013226 -0.000008885 -0.000010836 7 1 0.000000797 -0.000000201 0.000000172 8 1 -0.000001006 -0.000001368 0.000001164 9 6 0.000000547 0.000002756 0.000003022 10 1 0.000003196 -0.000000020 -0.000001144 11 1 0.000000379 0.000001190 0.000001340 12 6 0.000000106 0.000002293 0.000003174 13 1 -0.000001257 0.000000900 -0.000000110 14 1 -0.000000513 -0.000001679 -0.000001286 15 1 0.000000650 0.000001654 0.000002205 16 6 0.000004755 0.000002973 -0.000007216 17 1 0.000001624 0.000000953 0.000000278 18 1 -0.000000282 -0.000002484 0.000000413 19 1 -0.000002893 -0.000000750 0.000000934 20 8 0.000000151 -0.000002946 -0.000006351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019829 RMS 0.000004558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018177 RMS 0.000002543 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00156 0.00205 0.00260 0.00375 0.00694 Eigenvalues --- 0.03387 0.03676 0.03776 0.03938 0.04303 Eigenvalues --- 0.04412 0.04482 0.04502 0.04613 0.04644 Eigenvalues --- 0.04717 0.04966 0.06122 0.07201 0.07355 Eigenvalues --- 0.10790 0.11536 0.12042 0.12222 0.12325 Eigenvalues --- 0.12929 0.13538 0.13919 0.14131 0.14600 Eigenvalues --- 0.16037 0.18169 0.18559 0.21791 0.22596 Eigenvalues --- 0.27139 0.27452 0.27580 0.29589 0.33139 Eigenvalues --- 0.33569 0.33637 0.33838 0.33994 0.34022 Eigenvalues --- 0.34167 0.34217 0.34308 0.34465 0.34645 Eigenvalues --- 0.34753 0.34820 0.37215 0.39364 Angle between quadratic step and forces= 70.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006902 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 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R2 2.05988 0.00000 0.00000 0.00000 0.00000 2.05988 R3 2.05964 0.00000 0.00000 0.00001 0.00001 2.05965 R4 2.89190 0.00000 0.00000 -0.00003 -0.00003 2.89187 R5 2.96390 0.00002 0.00000 0.00010 0.00010 2.96400 R6 2.89728 -0.00001 0.00000 -0.00003 -0.00003 2.89725 R7 2.58679 0.00000 0.00000 0.00000 0.00000 2.58680 R8 2.06198 0.00000 0.00000 0.00000 0.00000 2.06197 R9 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R10 2.90185 0.00000 0.00000 0.00000 0.00000 2.90185 R11 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 R12 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R13 2.88146 0.00000 0.00000 0.00000 0.00000 2.88146 R14 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R15 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R18 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R19 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 A1 1.90455 0.00000 0.00000 0.00002 0.00002 1.90457 A2 1.89172 0.00000 0.00000 0.00000 0.00000 1.89171 A3 1.92852 0.00000 0.00000 -0.00001 -0.00001 1.92851 A4 1.88487 0.00000 0.00000 -0.00002 -0.00002 1.88485 A5 1.94453 0.00000 0.00000 -0.00001 -0.00001 1.94452 A6 1.90841 0.00000 0.00000 0.00001 0.00001 1.90842 A7 1.95682 0.00001 0.00000 0.00002 0.00002 1.95684 A8 1.94540 0.00000 0.00000 0.00001 0.00001 1.94541 A9 1.93445 0.00000 0.00000 0.00001 0.00001 1.93446 A10 1.92557 0.00000 0.00000 -0.00002 -0.00002 1.92555 A11 1.77264 0.00000 0.00000 -0.00006 -0.00006 1.77258 A12 1.92203 0.00000 0.00000 0.00003 0.00003 1.92206 A13 1.88223 0.00000 0.00000 -0.00001 -0.00001 1.88223 A14 1.85679 0.00000 0.00000 -0.00004 -0.00004 1.85675 A15 2.00764 0.00000 0.00000 0.00001 0.00001 2.00764 A16 1.86870 0.00000 0.00000 0.00002 0.00002 1.86872 A17 1.91404 0.00000 0.00000 0.00001 0.00001 1.91405 A18 1.92859 0.00000 0.00000 0.00001 0.00001 1.92860 A19 1.88101 0.00000 0.00000 -0.00002 -0.00002 1.88099 A20 1.92791 0.00000 0.00000 0.00001 0.00001 1.92792 A21 1.99436 0.00000 0.00000 0.00000 0.00000 1.99436 A22 1.84264 0.00000 0.00000 0.00002 0.00002 1.84266 A23 1.89439 0.00000 0.00000 -0.00002 -0.00002 1.89436 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A26 1.93062 0.00000 0.00000 -0.00003 -0.00003 1.93059 A27 1.93492 0.00000 0.00000 0.00000 0.00000 1.93493 A28 1.87819 0.00000 0.00000 0.00001 0.00001 1.87820 A29 1.88150 0.00000 0.00000 0.00001 0.00001 1.88150 A30 1.88114 0.00000 0.00000 0.00001 0.00001 1.88115 A31 1.94303 0.00000 0.00000 -0.00002 -0.00002 1.94301 A32 1.92400 0.00000 0.00000 0.00002 0.00002 1.92402 A33 1.91418 0.00000 0.00000 0.00002 0.00002 1.91420 A34 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A35 1.88365 0.00000 0.00000 -0.00001 -0.00001 1.88364 A36 1.89402 0.00000 0.00000 -0.00001 -0.00001 1.89401 D1 0.95059 0.00000 0.00000 -0.00003 -0.00003 0.95055 D2 3.11903 0.00000 0.00000 -0.00003 -0.00003 3.11900 D3 -1.01674 0.00000 0.00000 0.00002 0.00002 -1.01672 D4 -1.16971 0.00000 0.00000 -0.00005 -0.00005 -1.16975 D5 0.99873 0.00000 0.00000 -0.00005 -0.00005 0.99869 D6 -3.13703 0.00000 0.00000 0.00001 0.00001 -3.13702 D7 3.03133 0.00000 0.00000 -0.00003 -0.00003 3.03130 D8 -1.08342 0.00000 0.00000 -0.00003 -0.00003 -1.08345 D9 1.06400 0.00000 0.00000 0.00002 0.00002 1.06403 D10 -1.18905 0.00000 0.00000 0.00005 0.00005 -1.18901 D11 3.09422 0.00000 0.00000 0.00005 0.00005 3.09427 D12 0.95279 0.00000 0.00000 0.00006 0.00006 0.95284 D13 2.91470 0.00000 0.00000 0.00003 0.00003 2.91473 D14 0.91479 0.00000 0.00000 0.00003 0.00003 0.91482 D15 -1.22665 0.00000 0.00000 0.00004 0.00004 -1.22661 D16 0.87678 0.00000 0.00000 0.00003 0.00003 0.87682 D17 -1.12313 0.00000 0.00000 0.00003 0.00003 -1.12309 D18 3.01862 0.00000 0.00000 0.00004 0.00004 3.01867 D19 -1.04317 0.00000 0.00000 -0.00002 -0.00002 -1.04320 D20 3.12467 0.00000 0.00000 -0.00003 -0.00003 3.12465 D21 1.04026 0.00000 0.00000 -0.00003 -0.00003 1.04023 D22 1.14277 0.00000 0.00000 0.00000 0.00000 1.14277 D23 -0.97257 0.00000 0.00000 0.00000 0.00000 -0.97257 D24 -3.05698 0.00000 0.00000 -0.00001 -0.00001 -3.05699 D25 3.08552 0.00000 0.00000 -0.00007 -0.00007 3.08545 D26 0.97018 0.00000 0.00000 -0.00007 -0.00007 0.97011 D27 -1.11423 0.00000 0.00000 -0.00008 -0.00008 -1.11431 D28 2.50341 0.00000 0.00000 0.00011 0.00011 2.50353 D29 0.49855 0.00000 0.00000 0.00010 0.00010 0.49865 D30 -1.67285 0.00000 0.00000 0.00007 0.00007 -1.67278 D31 -1.65507 0.00000 0.00000 0.00012 0.00012 -1.65495 D32 2.62326 0.00000 0.00000 0.00010 0.00010 2.62336 D33 0.45185 0.00000 0.00000 0.00008 0.00008 0.45193 D34 0.40094 0.00000 0.00000 0.00016 0.00016 0.40110 D35 -1.60392 0.00000 0.00000 0.00014 0.00014 -1.60378 D36 2.50786 0.00000 0.00000 0.00012 0.00012 2.50797 D37 1.06706 0.00000 0.00000 -0.00008 -0.00008 1.06698 D38 -1.02803 0.00000 0.00000 -0.00008 -0.00008 -1.02811 D39 -3.11386 0.00000 0.00000 -0.00006 -0.00006 -3.11392 D40 -3.11665 0.00000 0.00000 -0.00012 -0.00012 -3.11677 D41 1.07144 0.00000 0.00000 -0.00011 -0.00011 1.07133 D42 -1.01439 0.00000 0.00000 -0.00010 -0.00010 -1.01449 D43 -1.11032 0.00000 0.00000 -0.00011 -0.00011 -1.11043 D44 3.07777 0.00000 0.00000 -0.00010 -0.00010 3.07767 D45 0.99194 0.00000 0.00000 -0.00009 -0.00009 0.99185 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.228830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5303 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5684 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3689 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.089 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5356 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5248 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0899 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0899 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1228 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3873 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4961 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9949 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.4131 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3436 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.1175 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.4632 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.8357 -DE/DX = 0.0 ! ! A10 A(6,5,16) 110.3268 -DE/DX = 0.0 ! ! A11 A(6,5,20) 101.5651 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.1244 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8441 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.3864 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.0292 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0685 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6666 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.5 -DE/DX = 0.0 ! ! A19 A(6,9,10) 107.774 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4612 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.2684 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5755 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5404 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8172 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9945 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.6165 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.863 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6124 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8017 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.7816 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3272 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.2371 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.6744 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.0844 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9249 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5195 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.4646 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 178.7071 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -58.2549 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.0192 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 57.2233 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) -179.7386 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.6823 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -62.0753 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 60.9628 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -68.1276 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 177.286 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 54.5906 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 167.0 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 52.4136 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -70.2817 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 50.236 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -64.3504 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 172.9542 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -59.7694 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 179.0305 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 59.6026 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 65.4757 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -55.7243 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -175.1522 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 176.7871 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.5871 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -63.8408 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 143.435 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 28.565 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -95.8474 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -94.8285 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 150.3015 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 25.8891 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 22.9722 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -91.8979 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 143.6897 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 61.1383 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -58.902 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -178.4109 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.5708 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.389 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.12 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.6167 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 176.3431 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 3 days 23 hours 43 minutes 57.7 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 12:49:41 2018.