Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389490/Gau-4530.inp" -scrdir="/scratch/9389490/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 4535. 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-Conf01-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; ---- M001 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.77814 -2.03496 -0.04513 6 -1.99421 -1.04016 -0.44433 1 -1.94246 -1.07147 -1.53851 1 -3.00096 -0.74069 -0.14041 6 -0.93626 -0.00087 0.05966 6 0.48057 -0.48297 -0.34483 1 0.54237 -0.52335 -1.44228 1 0.59613 -1.51232 0.02053 6 1.62953 0.37316 0.20743 1 1.51857 0.45739 1.29683 1 1.56603 1.39311 -0.19462 6 3.00732 -0.21194 -0.12525 1 3.15573 -0.29114 -1.21026 1 3.12517 -1.21687 0.29989 1 3.81264 0.41546 0.27527 6 -1.29049 1.39477 -0.49705 1 -1.17835 1.42067 -1.58784 1 -0.63848 2.1615 -0.06695 1 -2.32432 1.64952 -0.24251 8 -1.10409 -0.03735 1.43028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5663 estimate D2E/DX2 ! ! R5 R(5,6) 1.5503 estimate D2E/DX2 ! ! R6 R(5,16) 1.5438 estimate D2E/DX2 ! ! R7 R(5,20) 1.3813 estimate D2E/DX2 ! ! R8 R(6,7) 1.0999 estimate D2E/DX2 ! ! R9 R(6,8) 1.0984 estimate D2E/DX2 ! ! R10 R(6,9) 1.5356 estimate D2E/DX2 ! ! R11 R(9,10) 1.0983 estimate D2E/DX2 ! ! R12 R(9,11) 1.0982 estimate D2E/DX2 ! ! R13 R(9,12) 1.5334 estimate D2E/DX2 ! ! R14 R(12,13) 1.098 estimate D2E/DX2 ! ! R15 R(12,14) 1.0975 estimate D2E/DX2 ! ! R16 R(12,15) 1.0966 estimate D2E/DX2 ! ! R17 R(16,17) 1.0968 estimate D2E/DX2 ! ! R18 R(16,18) 1.0945 estimate D2E/DX2 ! ! R19 R(16,19) 1.0948 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.2198 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.2464 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6536 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.1976 estimate D2E/DX2 ! ! A5 A(3,2,5) 107.959 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5317 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.0867 estimate D2E/DX2 ! ! A8 A(2,5,16) 109.1983 estimate D2E/DX2 ! ! A9 A(2,5,20) 102.6904 estimate D2E/DX2 ! ! A10 A(6,5,16) 113.3748 estimate D2E/DX2 ! ! A11 A(6,5,20) 111.2054 estimate D2E/DX2 ! ! A12 A(16,5,20) 110.7206 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.8492 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5049 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.62 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9524 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.71 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9138 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.8985 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.0524 estimate D2E/DX2 ! ! A21 A(6,9,12) 112.4282 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6235 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5879 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0818 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3074 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2127 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.2411 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5918 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6333 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.669 estimate D2E/DX2 ! ! A31 A(5,16,17) 110.8864 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.7875 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.0723 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.261 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.8009 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.9495 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.8483 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -178.7472 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -61.2027 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.6239 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 61.7806 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 179.3251 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.0022 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -57.5933 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 59.9512 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 62.4903 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.0237 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -174.2489 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -59.4229 estimate D2E/DX2 ! ! D14 D(16,5,6,8) -174.9369 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 63.8379 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 175.0469 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 59.5329 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -61.6923 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.4522 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 173.3097 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 53.9912 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 55.3988 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -64.8393 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 175.8421 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -178.8122 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 60.9497 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -58.3688 estimate D2E/DX2 ! ! D28 D(5,6,9,10) 53.639 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -62.9031 estimate D2E/DX2 ! ! D30 D(5,6,9,12) 175.2839 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 176.4366 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 59.8946 estimate D2E/DX2 ! ! D33 D(7,6,9,12) -61.9184 estimate D2E/DX2 ! ! D34 D(8,6,9,10) -66.8099 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 176.6481 estimate D2E/DX2 ! ! D36 D(8,6,9,12) 54.8351 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 59.8062 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -60.1522 estimate D2E/DX2 ! ! D39 D(6,9,12,15) 179.8363 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -178.9423 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 61.0993 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -58.9122 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -62.557 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 177.4846 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 57.4731 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 -1.778141 -2.034956 -0.045130 2 6 0 -1.994205 -1.040160 -0.444326 3 1 0 -1.942457 -1.071471 -1.538506 4 1 0 -3.000957 -0.740685 -0.140409 5 6 0 -0.936260 -0.000874 0.059660 6 6 0 0.480574 -0.482969 -0.344828 7 1 0 0.542367 -0.523347 -1.442278 8 1 0 0.596127 -1.512323 0.020534 9 6 0 1.629533 0.373158 0.207430 10 1 0 1.518568 0.457385 1.296831 11 1 0 1.566032 1.393108 -0.194620 12 6 0 3.007315 -0.211941 -0.125254 13 1 0 3.155726 -0.291138 -1.210258 14 1 0 3.125174 -1.216872 0.299886 15 1 0 3.812643 0.415464 0.275273 16 6 0 -1.290490 1.394774 -0.497053 17 1 0 -1.178354 1.420674 -1.587844 18 1 0 -0.638481 2.161500 -0.066953 19 1 0 -2.324320 1.649517 -0.242508 20 8 0 -1.104092 -0.037347 1.430276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093462 0.000000 3 H 1.784790 1.095850 0.000000 4 H 1.783114 1.093435 1.784521 0.000000 5 C 2.203913 1.566322 2.170886 2.202345 0.000000 6 C 2.756860 2.538679 2.764468 3.497036 1.550305 7 H 3.101893 2.774383 2.546380 3.781170 2.171436 8 H 2.431996 2.673734 3.011539 3.682437 2.152724 9 C 4.180316 3.943822 4.230172 4.775257 2.597119 10 H 4.345217 4.196885 4.728132 4.891537 2.786893 11 H 4.791395 4.319541 4.493292 5.041170 2.875641 12 C 5.121562 5.079661 5.218842 6.031512 3.953546 13 H 5.361107 5.260178 5.167992 6.265095 4.294333 14 H 4.983051 5.176207 5.392746 6.160365 4.246364 15 H 6.112617 6.029606 6.214656 6.923483 4.771992 16 C 3.493578 2.535133 2.755367 2.759181 1.543775 17 H 3.831591 2.833540 2.607120 3.176228 2.189447 18 H 4.348511 3.497288 3.783903 3.742909 2.186450 19 H 3.729961 2.717364 3.037961 2.486228 2.177569 20 O 2.573248 2.304792 3.253603 2.561217 1.381335 6 7 8 9 10 6 C 0.000000 7 H 1.099930 0.000000 8 H 1.098368 1.766574 0.000000 9 C 1.535594 2.169605 2.158216 0.000000 10 H 2.157948 3.068798 2.521821 1.098272 0.000000 11 H 2.172659 2.505462 3.070592 1.098169 1.761322 12 C 2.550704 2.812027 2.743369 1.533396 2.164877 13 H 2.818192 2.633894 3.091551 2.186411 3.086433 14 H 2.819251 3.191709 2.561524 2.184877 2.525514 15 H 3.506336 3.811306 3.758621 2.184574 2.511597 16 C 2.585683 2.816381 3.504059 3.172780 3.462301 17 H 2.814425 2.600248 3.786573 3.493498 4.064808 18 H 2.884912 3.239494 3.876711 2.901265 3.068676 19 H 3.524968 3.791923 4.312242 4.179054 4.307961 20 O 2.420896 3.346429 2.655875 3.022676 2.672249 11 12 13 14 15 11 H 0.000000 12 C 2.158307 0.000000 13 H 2.528899 1.097967 0.000000 14 H 3.080171 1.097507 1.771568 0.000000 15 H 2.494764 1.096637 1.771335 1.771367 0.000000 16 C 2.872488 4.603357 4.808305 5.191714 5.253332 17 H 3.077903 4.724873 4.675160 5.388926 5.421412 18 H 2.338077 4.350684 4.660320 5.070805 4.793565 19 H 3.899087 5.648461 5.893521 6.181210 6.281186 20 O 3.437448 4.399298 5.018255 4.533845 5.070834 16 17 18 19 20 16 C 0.000000 17 H 1.096846 0.000000 18 H 1.094518 1.775780 0.000000 19 H 1.094756 1.782003 1.770593 0.000000 20 O 2.408384 3.352669 2.700633 2.670706 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 -1.778141 -2.034956 -0.045130 2 6 0 -1.994205 -1.040160 -0.444326 3 1 0 -1.942457 -1.071471 -1.538506 4 1 0 -3.000957 -0.740685 -0.140409 5 6 0 -0.936260 -0.000874 0.059660 6 6 0 0.480574 -0.482969 -0.344828 7 1 0 0.542367 -0.523347 -1.442278 8 1 0 0.596127 -1.512323 0.020534 9 6 0 1.629533 0.373158 0.207430 10 1 0 1.518568 0.457385 1.296831 11 1 0 1.566032 1.393108 -0.194620 12 6 0 3.007315 -0.211941 -0.125254 13 1 0 3.155726 -0.291138 -1.210258 14 1 0 3.125174 -1.216872 0.299886 15 1 0 3.812643 0.415464 0.275273 16 6 0 -1.290490 1.394774 -0.497053 17 1 0 -1.178354 1.420674 -1.587844 18 1 0 -0.638481 2.161500 -0.066953 19 1 0 -2.324320 1.649517 -0.242508 20 8 0 -1.104092 -0.037347 1.430276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469850 1.4252866 1.3755810 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 322.4784387046 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 = 322.4662631860 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.70D-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) = -311.650298993 A.U. after 23 cycles NFock= 23 Conv=0.31D-08 -V/T= 2.0071 = 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 ********************************************************************** 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 -- -19.28774 -10.35365 -10.29669 -10.28566 -10.28356 Alpha occ. eigenvalues -- -10.28118 -10.27523 -1.12860 -0.89957 -0.86016 Alpha occ. eigenvalues -- -0.79821 -0.78201 -0.69148 -0.63696 -0.56591 Alpha occ. eigenvalues -- -0.56218 -0.54521 -0.53621 -0.49572 -0.49017 Alpha occ. eigenvalues -- -0.48264 -0.46502 -0.45871 -0.45309 -0.43210 Alpha occ. eigenvalues -- -0.42290 -0.41050 -0.38313 -0.36062 Alpha virt. eigenvalues -- 0.02993 0.03494 0.03824 0.04261 0.05330 Alpha virt. eigenvalues -- 0.05437 0.05768 0.06135 0.06703 0.07536 Alpha virt. eigenvalues -- 0.07937 0.08263 0.09612 0.09968 0.11020 Alpha virt. eigenvalues -- 0.11448 0.11843 0.12247 0.12516 0.12966 Alpha virt. eigenvalues -- 0.13339 0.14060 0.14110 0.14611 0.14755 Alpha virt. eigenvalues -- 0.15176 0.15607 0.15952 0.16086 0.17202 Alpha virt. eigenvalues -- 0.18141 0.18202 0.18842 0.19944 0.20320 Alpha virt. eigenvalues -- 0.20621 0.21174 0.22337 0.23189 0.23430 Alpha virt. eigenvalues -- 0.24101 0.24253 0.24754 0.24939 0.25838 Alpha virt. eigenvalues -- 0.25922 0.27008 0.27315 0.28096 0.29084 Alpha virt. eigenvalues -- 0.29317 0.29519 0.29820 0.30672 0.31679 Alpha virt. eigenvalues -- 0.32135 0.32629 0.32945 0.33817 0.34118 Alpha virt. eigenvalues -- 0.34596 0.35197 0.35395 0.35739 0.36090 Alpha virt. eigenvalues -- 0.36742 0.37364 0.37768 0.38007 0.38125 Alpha virt. eigenvalues -- 0.38625 0.38998 0.39284 0.39760 0.40052 Alpha virt. eigenvalues -- 0.40555 0.40943 0.41083 0.42005 0.42263 Alpha virt. eigenvalues -- 0.42551 0.42751 0.43356 0.43962 0.44186 Alpha virt. eigenvalues -- 0.44681 0.45274 0.45423 0.45968 0.46376 Alpha virt. eigenvalues -- 0.47562 0.48062 0.48218 0.48882 0.49316 Alpha virt. eigenvalues -- 0.49671 0.49900 0.50560 0.52040 0.52341 Alpha virt. eigenvalues -- 0.52915 0.53299 0.53715 0.54946 0.55050 Alpha virt. eigenvalues -- 0.55785 0.55998 0.56545 0.57681 0.58512 Alpha virt. eigenvalues -- 0.58707 0.59088 0.59729 0.61187 0.61245 Alpha virt. eigenvalues -- 0.61461 0.61810 0.63144 0.63531 0.63925 Alpha virt. eigenvalues -- 0.64678 0.65878 0.66850 0.67584 0.68012 Alpha virt. eigenvalues -- 0.69109 0.69158 0.70388 0.70797 0.72315 Alpha virt. eigenvalues -- 0.72550 0.73719 0.73924 0.74465 0.75285 Alpha virt. eigenvalues -- 0.75897 0.76858 0.77541 0.78281 0.78782 Alpha virt. eigenvalues -- 0.79805 0.80013 0.80317 0.80920 0.81640 Alpha virt. eigenvalues -- 0.82181 0.82763 0.83001 0.83789 0.84935 Alpha virt. eigenvalues -- 0.85141 0.86371 0.86690 0.87244 0.88136 Alpha virt. eigenvalues -- 0.88274 0.89015 0.89166 0.89830 0.89866 Alpha virt. eigenvalues -- 0.91339 0.92425 0.92765 0.93260 0.94068 Alpha virt. eigenvalues -- 0.95099 0.95357 0.95867 0.96560 0.97189 Alpha virt. eigenvalues -- 0.98055 0.98650 0.99088 0.99672 1.00669 Alpha virt. eigenvalues -- 1.01409 1.01958 1.02915 1.03971 1.04698 Alpha virt. eigenvalues -- 1.05325 1.06328 1.06566 1.07630 1.08263 Alpha virt. eigenvalues -- 1.09085 1.09756 1.10075 1.10318 1.11107 Alpha virt. eigenvalues -- 1.11507 1.12071 1.12432 1.13349 1.13678 Alpha virt. eigenvalues -- 1.14582 1.15119 1.15987 1.16352 1.17221 Alpha virt. eigenvalues -- 1.18215 1.19395 1.19690 1.19867 1.20576 Alpha virt. eigenvalues -- 1.21369 1.22360 1.22996 1.24075 1.25206 Alpha virt. eigenvalues -- 1.25968 1.27462 1.28304 1.28463 1.29496 Alpha virt. eigenvalues -- 1.30250 1.31353 1.32697 1.32877 1.33817 Alpha virt. eigenvalues -- 1.34422 1.35203 1.35768 1.36552 1.38028 Alpha virt. eigenvalues -- 1.38685 1.39010 1.40193 1.40775 1.42488 Alpha virt. eigenvalues -- 1.42813 1.43694 1.44162 1.45568 1.45948 Alpha virt. eigenvalues -- 1.46785 1.47157 1.48056 1.49323 1.50016 Alpha virt. eigenvalues -- 1.50282 1.51213 1.52056 1.53002 1.53526 Alpha virt. eigenvalues -- 1.53994 1.55001 1.55781 1.56539 1.57367 Alpha virt. eigenvalues -- 1.57506 1.58776 1.59314 1.60210 1.60433 Alpha virt. eigenvalues -- 1.61080 1.61765 1.62229 1.62877 1.63003 Alpha virt. eigenvalues -- 1.64611 1.64744 1.65453 1.65588 1.66315 Alpha virt. eigenvalues -- 1.67400 1.67897 1.69109 1.69392 1.70148 Alpha virt. eigenvalues -- 1.71238 1.72779 1.72904 1.73822 1.74243 Alpha virt. eigenvalues -- 1.74731 1.75883 1.77517 1.77995 1.78253 Alpha virt. eigenvalues -- 1.78359 1.79703 1.80414 1.80594 1.82293 Alpha virt. eigenvalues -- 1.82691 1.84235 1.85043 1.85973 1.86891 Alpha virt. eigenvalues -- 1.87811 1.88646 1.91039 1.91539 1.92711 Alpha virt. eigenvalues -- 1.93336 1.94515 1.95331 1.96238 1.96763 Alpha virt. eigenvalues -- 1.98646 1.99530 1.99777 2.00895 2.02160 Alpha virt. eigenvalues -- 2.02651 2.03965 2.04683 2.06716 2.07853 Alpha virt. eigenvalues -- 2.08652 2.09383 2.10897 2.11296 2.12844 Alpha virt. eigenvalues -- 2.13014 2.14102 2.14964 2.15901 2.17560 Alpha virt. eigenvalues -- 2.18613 2.19978 2.20806 2.21739 2.22937 Alpha virt. eigenvalues -- 2.24456 2.24818 2.27336 2.28408 2.29961 Alpha virt. eigenvalues -- 2.32862 2.32954 2.33608 2.34813 2.36093 Alpha virt. eigenvalues -- 2.36395 2.38289 2.38880 2.41861 2.44426 Alpha virt. eigenvalues -- 2.47387 2.48401 2.52581 2.53218 2.54137 Alpha virt. eigenvalues -- 2.56380 2.58442 2.59914 2.65357 2.65836 Alpha virt. eigenvalues -- 2.67191 2.70821 2.71497 2.76767 2.78865 Alpha virt. eigenvalues -- 2.81720 2.86548 2.90625 2.92735 2.95057 Alpha virt. eigenvalues -- 3.00297 3.03281 3.05933 3.07793 3.08581 Alpha virt. eigenvalues -- 3.15152 3.16538 3.21055 3.21628 3.24376 Alpha virt. eigenvalues -- 3.25927 3.26972 3.28735 3.30744 3.31418 Alpha virt. eigenvalues -- 3.32349 3.33610 3.33940 3.35569 3.36863 Alpha virt. eigenvalues -- 3.38190 3.41232 3.42319 3.43726 3.43897 Alpha virt. eigenvalues -- 3.44638 3.46397 3.47445 3.48479 3.48965 Alpha virt. eigenvalues -- 3.50187 3.51626 3.53185 3.53913 3.54117 Alpha virt. eigenvalues -- 3.54796 3.55462 3.56511 3.58524 3.58941 Alpha virt. eigenvalues -- 3.60480 3.61426 3.62591 3.63971 3.64817 Alpha virt. eigenvalues -- 3.66038 3.67524 3.67941 3.68806 3.70029 Alpha virt. eigenvalues -- 3.71567 3.72835 3.73291 3.73421 3.74596 Alpha virt. eigenvalues -- 3.74875 3.77189 3.77789 3.78029 3.79800 Alpha virt. eigenvalues -- 3.80886 3.82307 3.82632 3.84035 3.87013 Alpha virt. eigenvalues -- 3.88267 3.88744 3.91395 3.92348 3.93368 Alpha virt. eigenvalues -- 3.94705 3.95322 3.96550 3.97680 3.99497 Alpha virt. eigenvalues -- 3.99995 4.02111 4.02640 4.03336 4.03639 Alpha virt. eigenvalues -- 4.04128 4.06131 4.08665 4.09065 4.10059 Alpha virt. eigenvalues -- 4.12086 4.12683 4.13768 4.14550 4.16478 Alpha virt. eigenvalues -- 4.16904 4.18403 4.21837 4.23227 4.23901 Alpha virt. eigenvalues -- 4.25719 4.28106 4.29439 4.31140 4.33269 Alpha virt. eigenvalues -- 4.35699 4.37687 4.39011 4.40486 4.41875 Alpha virt. eigenvalues -- 4.42158 4.42613 4.44731 4.46679 4.48699 Alpha virt. eigenvalues -- 4.48932 4.49724 4.52049 4.53828 4.55305 Alpha virt. eigenvalues -- 4.55548 4.58226 4.59760 4.59895 4.60885 Alpha virt. eigenvalues -- 4.61471 4.62202 4.64237 4.66657 4.67989 Alpha virt. eigenvalues -- 4.70023 4.70578 4.72160 4.74557 4.75930 Alpha virt. eigenvalues -- 4.76394 4.79358 4.81259 4.83553 4.84055 Alpha virt. eigenvalues -- 4.85527 4.87778 4.88711 4.91699 4.92823 Alpha virt. eigenvalues -- 4.95068 4.96730 4.97253 4.99576 5.00030 Alpha virt. eigenvalues -- 5.01911 5.03847 5.04417 5.06197 5.06395 Alpha virt. eigenvalues -- 5.06603 5.09243 5.11957 5.13360 5.14884 Alpha virt. eigenvalues -- 5.15827 5.17080 5.17458 5.19505 5.20192 Alpha virt. eigenvalues -- 5.22543 5.24134 5.25518 5.27026 5.28428 Alpha virt. eigenvalues -- 5.29874 5.30412 5.32734 5.34697 5.36603 Alpha virt. eigenvalues -- 5.38615 5.39412 5.42828 5.43540 5.44412 Alpha virt. eigenvalues -- 5.46130 5.48920 5.50908 5.51452 5.54214 Alpha virt. eigenvalues -- 5.55585 5.58307 5.59912 5.60456 5.67255 Alpha virt. eigenvalues -- 5.67958 5.72208 5.79116 5.81300 5.82767 Alpha virt. eigenvalues -- 5.84410 5.85894 5.88314 5.90229 5.91651 Alpha virt. eigenvalues -- 5.94469 5.95407 5.97102 5.98794 6.00417 Alpha virt. eigenvalues -- 6.03909 6.05552 6.06764 6.26715 6.32165 Alpha virt. eigenvalues -- 6.39056 6.44699 6.48332 6.51848 6.54957 Alpha virt. eigenvalues -- 6.57171 6.59275 6.59811 6.68503 6.72537 Alpha virt. eigenvalues -- 6.75086 6.78534 6.79107 6.83106 7.09290 Alpha virt. eigenvalues -- 7.11704 7.15130 7.51686 7.52501 7.55609 Alpha virt. eigenvalues -- 15.08222 16.86008 17.15587 17.32909 17.52388 Alpha virt. eigenvalues -- 17.86805 18.98316 Beta occ. eigenvalues -- -19.26796 -10.35412 -10.29467 -10.28538 -10.28352 Beta occ. eigenvalues -- -10.28080 -10.27523 -1.07681 -0.89223 -0.85181 Beta occ. eigenvalues -- -0.79383 -0.78074 -0.69033 -0.62652 -0.56056 Beta occ. eigenvalues -- -0.55253 -0.53218 -0.52110 -0.49231 -0.48524 Beta occ. eigenvalues -- -0.47749 -0.45848 -0.44846 -0.44444 -0.42418 Beta occ. eigenvalues -- -0.41090 -0.40573 -0.34237 Beta virt. eigenvalues -- -0.05700 0.03030 0.03559 0.03858 0.04272 Beta virt. eigenvalues -- 0.05363 0.05464 0.05805 0.06141 0.06735 Beta virt. eigenvalues -- 0.07564 0.07966 0.08278 0.09636 0.09998 Beta virt. eigenvalues -- 0.11115 0.11466 0.11848 0.12259 0.12546 Beta virt. eigenvalues -- 0.13018 0.13415 0.14103 0.14201 0.14658 Beta virt. eigenvalues -- 0.14794 0.15260 0.15628 0.15987 0.16104 Beta virt. eigenvalues -- 0.17281 0.18185 0.18231 0.18907 0.19994 Beta virt. eigenvalues -- 0.20359 0.20655 0.21205 0.22356 0.23282 Beta virt. eigenvalues -- 0.23485 0.24252 0.24363 0.24903 0.25031 Beta virt. eigenvalues -- 0.25822 0.26068 0.27087 0.27439 0.28121 Beta virt. eigenvalues -- 0.29223 0.29415 0.29787 0.29965 0.30747 Beta virt. eigenvalues -- 0.31861 0.32181 0.32676 0.32976 0.33857 Beta virt. eigenvalues -- 0.34185 0.34647 0.35225 0.35435 0.35852 Beta virt. eigenvalues -- 0.36113 0.36782 0.37403 0.37824 0.38121 Beta virt. eigenvalues -- 0.38217 0.38665 0.39029 0.39355 0.39797 Beta virt. eigenvalues -- 0.40202 0.40724 0.40979 0.41121 0.42038 Beta virt. eigenvalues -- 0.42281 0.42751 0.42943 0.43383 0.44058 Beta virt. eigenvalues -- 0.44295 0.44708 0.45300 0.45503 0.46027 Beta virt. eigenvalues -- 0.46397 0.47611 0.48127 0.48331 0.48903 Beta virt. eigenvalues -- 0.49372 0.49742 0.49916 0.50612 0.52089 Beta virt. eigenvalues -- 0.52372 0.52974 0.53354 0.53758 0.54972 Beta virt. eigenvalues -- 0.55081 0.55840 0.56008 0.56600 0.57706 Beta virt. eigenvalues -- 0.58539 0.58874 0.59115 0.59799 0.61251 Beta virt. eigenvalues -- 0.61287 0.61500 0.61950 0.63212 0.63648 Beta virt. eigenvalues -- 0.63978 0.64764 0.65984 0.66930 0.67725 Beta virt. eigenvalues -- 0.68111 0.69192 0.69251 0.70452 0.71324 Beta virt. eigenvalues -- 0.72369 0.72639 0.73833 0.74042 0.74625 Beta virt. eigenvalues -- 0.75395 0.76027 0.76889 0.77564 0.78387 Beta virt. eigenvalues -- 0.78827 0.79833 0.80088 0.80394 0.81008 Beta virt. eigenvalues -- 0.81711 0.82285 0.82768 0.83054 0.83810 Beta virt. eigenvalues -- 0.84981 0.85163 0.86401 0.86719 0.87259 Beta virt. eigenvalues -- 0.88149 0.88316 0.89088 0.89209 0.89831 Beta virt. eigenvalues -- 0.89899 0.91368 0.92475 0.92821 0.93336 Beta virt. eigenvalues -- 0.94099 0.95168 0.95501 0.96005 0.96612 Beta virt. eigenvalues -- 0.97239 0.98200 0.98680 0.99218 0.99775 Beta virt. eigenvalues -- 1.00735 1.01460 1.02083 1.02971 1.03993 Beta virt. eigenvalues -- 1.04818 1.05330 1.06326 1.06639 1.07686 Beta virt. eigenvalues -- 1.08343 1.09097 1.09776 1.10113 1.10399 Beta virt. eigenvalues -- 1.11190 1.11562 1.12158 1.12462 1.13354 Beta virt. eigenvalues -- 1.13801 1.14693 1.15124 1.16193 1.16467 Beta virt. eigenvalues -- 1.17271 1.18307 1.19452 1.19779 1.19883 Beta virt. eigenvalues -- 1.20664 1.21413 1.22517 1.23039 1.24086 Beta virt. eigenvalues -- 1.25314 1.25996 1.27484 1.28416 1.28541 Beta virt. eigenvalues -- 1.29581 1.30280 1.31393 1.32745 1.32951 Beta virt. eigenvalues -- 1.33990 1.34470 1.35239 1.35878 1.36590 Beta virt. eigenvalues -- 1.38235 1.38847 1.39099 1.40271 1.40865 Beta virt. eigenvalues -- 1.42702 1.43226 1.43896 1.44252 1.45616 Beta virt. eigenvalues -- 1.46062 1.46846 1.47304 1.48124 1.49447 Beta virt. eigenvalues -- 1.50284 1.50418 1.51336 1.52196 1.53111 Beta virt. eigenvalues -- 1.53662 1.54073 1.55080 1.55795 1.56574 Beta virt. eigenvalues -- 1.57405 1.57533 1.58813 1.59373 1.60257 Beta virt. eigenvalues -- 1.60494 1.61112 1.61963 1.62295 1.62902 Beta virt. eigenvalues -- 1.63040 1.64697 1.64820 1.65555 1.65685 Beta virt. eigenvalues -- 1.66369 1.67460 1.67962 1.69134 1.69464 Beta virt. eigenvalues -- 1.70215 1.71295 1.72841 1.73008 1.73968 Beta virt. eigenvalues -- 1.74323 1.74843 1.75955 1.77670 1.78059 Beta virt. eigenvalues -- 1.78343 1.78471 1.79813 1.80458 1.80651 Beta virt. eigenvalues -- 1.82329 1.82754 1.84298 1.85095 1.86021 Beta virt. eigenvalues -- 1.87048 1.87896 1.88736 1.91139 1.91655 Beta virt. eigenvalues -- 1.92825 1.93715 1.94627 1.95488 1.96462 Beta virt. eigenvalues -- 1.96910 1.98896 1.99593 2.00057 2.01041 Beta virt. eigenvalues -- 2.02319 2.02765 2.04124 2.04766 2.06943 Beta virt. eigenvalues -- 2.07970 2.08818 2.09535 2.11064 2.11470 Beta virt. eigenvalues -- 2.13204 2.13318 2.14284 2.15066 2.16047 Beta virt. eigenvalues -- 2.17852 2.18715 2.20088 2.20910 2.21878 Beta virt. eigenvalues -- 2.23090 2.24608 2.24935 2.27823 2.28642 Beta virt. eigenvalues -- 2.30291 2.33020 2.33461 2.33766 2.35169 Beta virt. eigenvalues -- 2.36195 2.36479 2.38620 2.39283 2.42037 Beta virt. eigenvalues -- 2.44782 2.47646 2.48549 2.52977 2.53540 Beta virt. eigenvalues -- 2.54705 2.57186 2.58823 2.60125 2.66151 Beta virt. eigenvalues -- 2.67268 2.68144 2.71596 2.71799 2.77159 Beta virt. eigenvalues -- 2.79598 2.81827 2.87336 2.91298 2.93734 Beta virt. eigenvalues -- 2.96196 3.00583 3.03681 3.06658 3.08136 Beta virt. eigenvalues -- 3.08995 3.15431 3.16844 3.21186 3.21749 Beta virt. eigenvalues -- 3.24421 3.26023 3.27058 3.28849 3.30967 Beta virt. eigenvalues -- 3.31541 3.32593 3.33815 3.34118 3.35633 Beta virt. eigenvalues -- 3.37022 3.38316 3.41326 3.42444 3.43815 Beta virt. eigenvalues -- 3.43977 3.44724 3.46493 3.47549 3.48572 Beta virt. eigenvalues -- 3.49043 3.50287 3.51696 3.53319 3.53965 Beta virt. eigenvalues -- 3.54231 3.54922 3.55654 3.56626 3.58600 Beta virt. eigenvalues -- 3.59107 3.60612 3.61562 3.62663 3.64079 Beta virt. eigenvalues -- 3.64997 3.66096 3.67605 3.68066 3.68934 Beta virt. eigenvalues -- 3.70111 3.71723 3.72918 3.73502 3.73581 Beta virt. eigenvalues -- 3.74795 3.75009 3.77253 3.77947 3.78098 Beta virt. eigenvalues -- 3.79922 3.81067 3.82359 3.82699 3.84239 Beta virt. eigenvalues -- 3.87155 3.88428 3.88842 3.91495 3.92491 Beta virt. eigenvalues -- 3.93513 3.94836 3.95526 3.96704 3.97852 Beta virt. eigenvalues -- 3.99723 4.00103 4.02271 4.02681 4.03439 Beta virt. eigenvalues -- 4.03804 4.04210 4.06231 4.08811 4.09217 Beta virt. eigenvalues -- 4.10127 4.12248 4.12788 4.13879 4.14629 Beta virt. eigenvalues -- 4.16644 4.17111 4.18586 4.22111 4.23375 Beta virt. eigenvalues -- 4.23993 4.25923 4.28398 4.29572 4.31655 Beta virt. eigenvalues -- 4.33484 4.35848 4.37980 4.39152 4.40841 Beta virt. eigenvalues -- 4.42131 4.42363 4.42971 4.44848 4.46899 Beta virt. eigenvalues -- 4.48781 4.49007 4.49820 4.52224 4.53917 Beta virt. eigenvalues -- 4.55392 4.55678 4.58376 4.59796 4.60059 Beta virt. eigenvalues -- 4.60963 4.61668 4.62353 4.64356 4.66722 Beta virt. eigenvalues -- 4.68118 4.70152 4.70643 4.72260 4.74666 Beta virt. eigenvalues -- 4.76046 4.76500 4.79424 4.81368 4.83827 Beta virt. eigenvalues -- 4.84153 4.85746 4.88001 4.88999 4.91765 Beta virt. eigenvalues -- 4.93206 4.95630 4.96801 4.97894 4.99642 Beta virt. eigenvalues -- 5.00677 5.02014 5.04098 5.04578 5.06305 Beta virt. eigenvalues -- 5.06516 5.06731 5.09529 5.12048 5.13438 Beta virt. eigenvalues -- 5.15044 5.16010 5.17249 5.17602 5.19752 Beta virt. eigenvalues -- 5.20278 5.22605 5.24316 5.26043 5.27244 Beta virt. eigenvalues -- 5.28659 5.30159 5.30868 5.33170 5.35095 Beta virt. eigenvalues -- 5.36729 5.38696 5.39502 5.42895 5.43657 Beta virt. eigenvalues -- 5.44507 5.46258 5.49176 5.51015 5.51652 Beta virt. eigenvalues -- 5.54335 5.55861 5.58408 5.59986 5.60536 Beta virt. eigenvalues -- 5.67306 5.68072 5.72258 5.79234 5.81465 Beta virt. eigenvalues -- 5.82874 5.84475 5.85995 5.88503 5.90282 Beta virt. eigenvalues -- 5.91812 5.94565 5.95569 5.97227 5.98946 Beta virt. eigenvalues -- 6.01928 6.04241 6.06090 6.07150 6.26845 Beta virt. eigenvalues -- 6.33212 6.44659 6.48350 6.49659 6.52410 Beta virt. eigenvalues -- 6.55116 6.57347 6.59483 6.60007 6.69314 Beta virt. eigenvalues -- 6.73851 6.78402 6.82263 6.82446 6.85627 Beta virt. eigenvalues -- 7.15966 7.17569 7.19682 7.54429 7.57538 Beta virt. eigenvalues -- 7.59701 15.11334 16.86070 17.15702 17.32945 Beta virt. eigenvalues -- 17.52615 17.86834 18.98422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388948 0.495357 0.002541 -0.005248 -0.096907 -0.012070 2 C 0.495357 6.526773 0.398335 0.410517 -0.411410 0.060571 3 H 0.002541 0.398335 0.359724 -0.005419 -0.027492 0.002304 4 H -0.005248 0.410517 -0.005419 0.382542 -0.010879 0.000770 5 C -0.096907 -0.411410 -0.027492 -0.010879 5.868594 -0.232683 6 C -0.012070 0.060571 0.002304 0.000770 -0.232683 5.956157 7 H 0.004379 0.010645 -0.008012 0.002565 0.008420 0.300454 8 H -0.035053 -0.120883 -0.002599 -0.006145 -0.057472 0.445239 9 C 0.002672 -0.010994 0.001342 0.001631 -0.007922 0.097060 10 H 0.001847 0.011924 0.000434 0.000124 -0.004184 0.000526 11 H 0.000196 -0.001115 0.001016 -0.000002 0.017494 -0.018138 12 C -0.001050 -0.011844 -0.000059 -0.000357 -0.040106 0.018559 13 H -0.000119 -0.000772 0.000050 -0.000089 0.005008 -0.009235 14 H 0.000101 -0.000868 -0.000098 0.000058 0.006009 -0.010269 15 H -0.000074 0.001028 0.000116 0.000022 -0.009422 0.005221 16 C -0.001689 -0.075660 -0.015171 -0.030875 -0.142256 -0.159003 17 H -0.002456 -0.025917 -0.000973 -0.001579 0.053303 0.007935 18 H 0.000697 0.003073 -0.000212 -0.002752 -0.105603 -0.054188 19 H -0.001700 -0.030496 -0.003486 -0.007810 -0.066264 0.006066 20 O 0.027222 0.076327 -0.001073 0.003845 -0.816436 0.186327 7 8 9 10 11 12 1 H 0.004379 -0.035053 0.002672 0.001847 0.000196 -0.001050 2 C 0.010645 -0.120883 -0.010994 0.011924 -0.001115 -0.011844 3 H -0.008012 -0.002599 0.001342 0.000434 0.001016 -0.000059 4 H 0.002565 -0.006145 0.001631 0.000124 -0.000002 -0.000357 5 C 0.008420 -0.057472 -0.007922 -0.004184 0.017494 -0.040106 6 C 0.300454 0.445239 0.097060 0.000526 -0.018138 0.018559 7 H 0.482508 -0.037979 -0.005785 0.009835 -0.022895 -0.016563 8 H -0.037979 0.517896 -0.081375 -0.026182 0.006695 0.013319 9 C -0.005785 -0.081375 5.652720 0.445057 0.385695 -0.033076 10 H 0.009835 -0.026182 0.445057 0.377404 -0.021568 -0.031876 11 H -0.022895 0.006695 0.385695 -0.021568 0.423137 -0.014626 12 C -0.016563 0.013319 -0.033076 -0.031876 -0.014626 5.969767 13 H -0.003273 -0.002312 0.013163 -0.001978 0.000597 0.377940 14 H -0.002921 -0.002938 0.004947 -0.003699 0.001571 0.397095 15 H -0.003164 0.002538 -0.036314 0.001568 -0.002969 0.425077 16 C -0.001151 0.032564 -0.016479 -0.009868 -0.014517 -0.002660 17 H -0.013386 0.007927 -0.003322 -0.002003 0.006990 0.000833 18 H 0.004030 0.000071 0.004658 0.001320 -0.012466 -0.003016 19 H 0.002323 0.003161 0.005047 -0.000211 -0.000603 0.000342 20 O -0.008322 0.006895 0.011236 -0.004799 0.008622 0.006141 13 14 15 16 17 18 1 H -0.000119 0.000101 -0.000074 -0.001689 -0.002456 0.000697 2 C -0.000772 -0.000868 0.001028 -0.075660 -0.025917 0.003073 3 H 0.000050 -0.000098 0.000116 -0.015171 -0.000973 -0.000212 4 H -0.000089 0.000058 0.000022 -0.030875 -0.001579 -0.002752 5 C 0.005008 0.006009 -0.009422 -0.142256 0.053303 -0.105603 6 C -0.009235 -0.010269 0.005221 -0.159003 0.007935 -0.054188 7 H -0.003273 -0.002921 -0.003164 -0.001151 -0.013386 0.004030 8 H -0.002312 -0.002938 0.002538 0.032564 0.007927 0.000071 9 C 0.013163 0.004947 -0.036314 -0.016479 -0.003322 0.004658 10 H -0.001978 -0.003699 0.001568 -0.009868 -0.002003 0.001320 11 H 0.000597 0.001571 -0.002969 -0.014517 0.006990 -0.012466 12 C 0.377940 0.397095 0.425077 -0.002660 0.000833 -0.003016 13 H 0.345232 0.013570 -0.008471 0.000456 0.000095 -0.000058 14 H 0.013570 0.344664 -0.005700 0.000563 -0.000156 0.000010 15 H -0.008471 -0.005700 0.366646 -0.000548 0.000000 -0.000179 16 C 0.000456 0.000563 -0.000548 6.403903 0.333593 0.473842 17 H 0.000095 -0.000156 0.000000 0.333593 0.374731 -0.023299 18 H -0.000058 0.000010 -0.000179 0.473842 -0.023299 0.390625 19 H 0.000025 0.000028 -0.000077 0.465635 -0.001353 0.009083 20 O -0.000316 -0.000865 0.001184 0.074999 -0.008876 0.035029 19 20 1 H -0.001700 0.027222 2 C -0.030496 0.076327 3 H -0.003486 -0.001073 4 H -0.007810 0.003845 5 C -0.066264 -0.816436 6 C 0.006066 0.186327 7 H 0.002323 -0.008322 8 H 0.003161 0.006895 9 C 0.005047 0.011236 10 H -0.000211 -0.004799 11 H -0.000603 0.008622 12 C 0.000342 0.006141 13 H 0.000025 -0.000316 14 H 0.000028 -0.000865 15 H -0.000077 0.001184 16 C 0.465635 0.074999 17 H -0.001353 -0.008876 18 H 0.009083 0.035029 19 H 0.368408 0.002616 20 O 0.002616 9.342560 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008009 0.022798 -0.008813 0.004850 -0.034150 0.006192 2 C 0.022798 0.161483 -0.022700 0.017657 -0.080384 0.011108 3 H -0.008813 -0.022700 0.017501 -0.004388 0.036665 -0.008580 4 H 0.004850 0.017657 -0.004388 -0.001267 -0.016014 0.003820 5 C -0.034150 -0.080384 0.036665 -0.016014 0.166899 -0.006935 6 C 0.006192 0.011108 -0.008580 0.003820 -0.006935 0.005323 7 H 0.004118 0.013060 -0.006276 0.001097 -0.014117 0.015852 8 H -0.005843 -0.010483 0.003857 -0.001282 0.009685 -0.009421 9 C -0.000937 -0.003357 0.002855 -0.001043 -0.003598 0.000100 10 H 0.000154 0.000546 -0.000120 0.000037 0.000162 0.001005 11 H -0.000192 -0.001115 0.000329 -0.000099 -0.004128 -0.003666 12 C -0.000264 -0.000995 0.000249 -0.000065 0.000227 -0.001403 13 H -0.000062 -0.000226 0.000062 -0.000017 0.000584 -0.000636 14 H -0.000005 -0.000040 0.000029 -0.000005 -0.000260 0.000408 15 H 0.000013 0.000040 -0.000015 0.000004 0.000670 -0.000384 16 C -0.002157 -0.001393 0.008173 -0.004876 0.006938 0.007801 17 H 0.000793 0.004078 -0.003633 0.001391 0.005380 0.001595 18 H -0.000700 -0.002820 0.002119 -0.001164 -0.005635 -0.004111 19 H -0.000528 -0.003329 0.000765 -0.001179 -0.008768 0.000643 20 O 0.014314 0.029302 -0.011870 0.005981 -0.209571 0.009276 7 8 9 10 11 12 1 H 0.004118 -0.005843 -0.000937 0.000154 -0.000192 -0.000264 2 C 0.013060 -0.010483 -0.003357 0.000546 -0.001115 -0.000995 3 H -0.006276 0.003857 0.002855 -0.000120 0.000329 0.000249 4 H 0.001097 -0.001282 -0.001043 0.000037 -0.000099 -0.000065 5 C -0.014117 0.009685 -0.003598 0.000162 -0.004128 0.000227 6 C 0.015852 -0.009421 0.000100 0.001005 -0.003666 -0.001403 7 H 0.011388 -0.009267 -0.004616 0.001041 -0.003120 -0.000825 8 H -0.009267 0.017314 -0.001052 -0.001039 0.001892 0.001218 9 C -0.004616 -0.001052 0.016121 -0.000812 -0.002523 0.001017 10 H 0.001041 -0.001039 -0.000812 0.000229 -0.004305 0.000844 11 H -0.003120 0.001892 -0.002523 -0.004305 0.009158 0.001290 12 C -0.000825 0.001218 0.001017 0.000844 0.001290 -0.002055 13 H 0.000237 0.000143 -0.000739 -0.000123 -0.000062 0.000246 14 H -0.000570 0.000232 -0.000212 -0.000306 0.000504 0.000359 15 H 0.000764 -0.000375 0.001186 0.001722 -0.001621 -0.001257 16 C -0.008924 0.003251 0.002831 0.000238 0.000066 0.000598 17 H 0.003426 -0.000810 -0.002355 0.000021 -0.000661 -0.000062 18 H -0.004497 0.001509 0.002881 -0.000588 0.002373 0.000334 19 H -0.000221 0.000428 0.000367 0.000007 -0.000063 0.000040 20 O 0.000803 0.000171 0.006528 -0.003525 0.005087 0.000942 13 14 15 16 17 18 1 H -0.000062 -0.000005 0.000013 -0.002157 0.000793 -0.000700 2 C -0.000226 -0.000040 0.000040 -0.001393 0.004078 -0.002820 3 H 0.000062 0.000029 -0.000015 0.008173 -0.003633 0.002119 4 H -0.000017 -0.000005 0.000004 -0.004876 0.001391 -0.001164 5 C 0.000584 -0.000260 0.000670 0.006938 0.005380 -0.005635 6 C -0.000636 0.000408 -0.000384 0.007801 0.001595 -0.004111 7 H 0.000237 -0.000570 0.000764 -0.008924 0.003426 -0.004497 8 H 0.000143 0.000232 -0.000375 0.003251 -0.000810 0.001509 9 C -0.000739 -0.000212 0.001186 0.002831 -0.002355 0.002881 10 H -0.000123 -0.000306 0.001722 0.000238 0.000021 -0.000588 11 H -0.000062 0.000504 -0.001621 0.000066 -0.000661 0.002373 12 C 0.000246 0.000359 -0.001257 0.000598 -0.000062 0.000334 13 H 0.001483 -0.000067 -0.000414 0.000099 -0.000053 0.000079 14 H -0.000067 0.000393 -0.000406 -0.000020 0.000003 -0.000014 15 H -0.000414 -0.000406 0.000914 -0.000068 -0.000005 -0.000032 16 C 0.000099 -0.000020 -0.000068 0.015941 -0.007818 0.005249 17 H -0.000053 0.000003 -0.000005 -0.007818 0.006888 -0.005341 18 H 0.000079 -0.000014 -0.000032 0.005249 -0.005341 0.009767 19 H 0.000010 0.000000 0.000003 0.003609 -0.001296 0.000597 20 O 0.000021 0.000198 -0.000282 -0.001196 -0.002092 0.005322 19 20 1 H -0.000528 0.014314 2 C -0.003329 0.029302 3 H 0.000765 -0.011870 4 H -0.001179 0.005981 5 C -0.008768 -0.209571 6 C 0.000643 0.009276 7 H -0.000221 0.000803 8 H 0.000428 0.000171 9 C 0.000367 0.006528 10 H 0.000007 -0.003525 11 H -0.000063 0.005087 12 C 0.000040 0.000942 13 H 0.000010 0.000021 14 H 0.000000 0.000198 15 H 0.000003 -0.000282 16 C 0.003609 -0.001196 17 H -0.001296 -0.002092 18 H 0.000597 0.005322 19 H 0.004429 0.004007 20 O 0.004007 1.083694 Mulliken charges and spin densities: 1 2 1 H 0.232405 0.007592 2 C -1.304593 0.133230 3 H 0.298731 0.006211 4 H 0.269083 0.003437 5 C 2.070208 -0.156350 6 C -0.591602 0.027987 7 H 0.298292 -0.000647 8 H 0.336636 0.000128 9 C -0.429960 0.012641 10 H 0.256328 -0.004811 11 H 0.256887 -0.000855 12 C -1.053840 0.000439 13 H 0.270488 0.000567 14 H 0.258897 0.000221 15 H 0.263518 0.000457 16 C -1.315677 0.028340 17 H 0.297913 -0.000551 18 H 0.279336 0.005329 19 H 0.249267 -0.000477 20 O -0.942315 0.937111 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.504374 0.150470 5 C 2.070208 -0.156350 6 C 0.043326 0.027469 9 C 0.083254 0.006975 12 C -0.260938 0.001684 16 C -0.489161 0.032642 20 O -0.942315 0.937111 Electronic spatial extent (au): = 1018.0896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1462 Y= -0.0711 Z= -2.0245 Tot= 2.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1147 YY= -44.9337 ZZ= -48.9434 XY= 0.8836 XZ= 2.8973 YZ= 0.0977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2159 YY= 1.3969 ZZ= -2.6128 XY= 0.8836 XZ= 2.8973 YZ= 0.0977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7226 YYY= -1.3762 ZZZ= -3.3283 XYY= -2.1497 XXY= -0.0018 XXZ= 0.2599 XZZ= 3.0013 YZZ= 0.2766 YYZ= 3.0091 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.6807 YYYY= -252.0219 ZZZZ= -186.5947 XXXY= 7.1030 XXXZ= 0.5100 YYYX= 3.0576 YYYZ= -1.8261 ZZZX= 3.4711 ZZZY= 1.4681 XXYY= -199.9952 XXZZ= -195.1032 YYZZ= -75.4810 XXYZ= -0.6732 YYXZ= -1.2572 ZZXY= 1.6993 N-N= 3.224662631860D+02 E-N=-1.369283685599D+03 KE= 3.094606124327D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00162 -7.23067 -2.58008 -2.41189 2 C(13) 0.07525 84.59044 30.18397 28.21633 3 H(1) 0.00761 34.00894 12.13523 11.34416 4 H(1) -0.00158 -7.05028 -2.51571 -2.35172 5 C(13) -0.02905 -32.65635 -11.65260 -10.89298 6 C(13) 0.00663 7.45440 2.65992 2.48652 7 H(1) -0.00034 -1.54109 -0.54990 -0.51405 8 H(1) -0.00033 -1.47847 -0.52756 -0.49317 9 C(13) -0.00162 -1.82582 -0.65150 -0.60903 10 H(1) 0.00026 1.15653 0.41268 0.38578 11 H(1) 0.00001 0.06386 0.02279 0.02130 12 C(13) -0.00015 -0.16430 -0.05863 -0.05481 13 H(1) 0.00023 1.03054 0.36772 0.34375 14 H(1) 0.00000 0.00123 0.00044 0.00041 15 H(1) 0.00022 0.96354 0.34382 0.32140 16 C(13) 0.01274 14.32256 5.11065 4.77749 17 H(1) 0.00040 1.78686 0.63760 0.59603 18 H(1) -0.00049 -2.19785 -0.78425 -0.73312 19 H(1) -0.00032 -1.41665 -0.50549 -0.47254 20 O(17) 0.03127 -18.95391 -6.76323 -6.32234 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013017 0.017699 -0.004682 2 Atom -0.001056 0.002402 -0.001345 3 Atom -0.007488 -0.007659 0.015147 4 Atom 0.017106 -0.012793 -0.004313 5 Atom -0.011307 -0.009073 0.020380 6 Atom 0.019260 -0.015581 -0.003679 7 Atom -0.000006 -0.004849 0.004856 8 Atom 0.002517 0.000333 -0.002850 9 Atom 0.004597 -0.007455 0.002858 10 Atom 0.014167 -0.007784 -0.006382 11 Atom 0.002772 -0.001413 -0.001359 12 Atom 0.002755 -0.001879 -0.000877 13 Atom 0.001506 -0.001242 -0.000263 14 Atom 0.002482 -0.001170 -0.001313 15 Atom 0.002109 -0.001092 -0.001017 16 Atom -0.019779 0.015182 0.004597 17 Atom -0.005210 -0.000965 0.006175 18 Atom -0.007120 0.008022 -0.000902 19 Atom -0.001164 0.002241 -0.001077 20 Atom 0.732310 0.888943 -1.621253 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005399 0.004347 0.006514 2 Atom 0.076994 0.075500 0.077239 3 Atom 0.003713 -0.000224 0.001777 4 Atom 0.004044 0.008141 0.004999 5 Atom 0.034355 -0.001469 0.004952 6 Atom -0.013581 -0.021587 0.007325 7 Atom -0.000816 -0.004982 0.001703 8 Atom -0.007827 -0.005925 0.004878 9 Atom 0.001801 -0.001697 0.002274 10 Atom 0.003049 -0.001781 0.000012 11 Atom 0.003518 -0.003579 -0.001888 12 Atom -0.000112 -0.001168 0.000195 13 Atom -0.000166 -0.001566 0.000130 14 Atom -0.001193 -0.000826 0.000274 15 Atom 0.000299 -0.000624 -0.000037 16 Atom -0.010678 0.007730 -0.029856 17 Atom -0.000065 -0.000086 -0.004508 18 Atom 0.003348 -0.000550 -0.008465 19 Atom -0.007065 0.005128 -0.007208 20 Atom 2.564772 0.551011 0.569712 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0151 -8.048 -2.872 -2.684 0.9374 -0.0874 -0.3370 1 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.2939 -0.3202 0.9006 Bcc 0.0207 11.025 3.934 3.677 0.1866 0.9433 0.2745 Baa -0.0768 -10.311 -3.679 -3.440 -0.3798 -0.4295 0.8193 2 C(13) Bbb -0.0763 -10.244 -3.655 -3.417 0.7262 -0.6871 -0.0235 Bcc 0.1532 20.555 7.335 6.857 0.5730 0.5861 0.5729 Baa -0.0114 -6.064 -2.164 -2.023 -0.6923 0.7196 -0.0541 3 H(1) Bbb -0.0039 -2.092 -0.746 -0.698 0.7216 0.6900 -0.0559 Bcc 0.0153 8.155 2.910 2.720 0.0029 0.0777 0.9970 Baa -0.0151 -8.062 -2.877 -2.689 -0.0096 0.9102 -0.4142 4 H(1) Bbb -0.0056 -3.003 -1.072 -1.002 -0.3710 0.3814 0.8467 Bcc 0.0207 11.065 3.948 3.691 0.9286 0.1618 0.3340 Baa -0.0449 -6.022 -2.149 -2.009 0.7150 -0.6957 0.0689 5 C(13) Bbb 0.0194 2.598 0.927 0.867 -0.3678 -0.2906 0.8833 Bcc 0.0255 3.423 1.222 1.142 0.5945 0.6569 0.4637 Baa -0.0203 -2.717 -0.970 -0.906 0.3341 0.9423 0.0187 6 C(13) Bbb -0.0165 -2.217 -0.791 -0.740 0.4573 -0.1794 0.8710 Bcc 0.0368 4.935 1.761 1.646 0.8241 -0.2825 -0.4909 Baa -0.0051 -2.742 -0.978 -0.915 -0.0120 0.9847 -0.1737 7 H(1) Bbb -0.0031 -1.653 -0.590 -0.551 0.8527 0.1008 0.5126 Bcc 0.0082 4.395 1.568 1.466 -0.5222 0.1420 0.8409 Baa -0.0067 -3.580 -1.277 -1.194 0.6671 0.2570 0.6993 8 H(1) Bbb -0.0063 -3.374 -1.204 -1.125 0.2991 0.7673 -0.5673 Bcc 0.0130 6.954 2.481 2.320 0.6823 -0.5876 -0.4350 Baa -0.0083 -1.112 -0.397 -0.371 -0.1636 0.9614 -0.2211 9 C(13) Bbb 0.0026 0.354 0.126 0.118 0.4741 0.2732 0.8370 Bcc 0.0056 0.758 0.270 0.253 0.8651 0.0321 -0.5005 Baa -0.0082 -4.395 -1.568 -1.466 -0.1448 0.9787 -0.1454 10 H(1) Bbb -0.0065 -3.464 -1.236 -1.155 0.0620 0.1556 0.9859 Bcc 0.0147 7.859 2.804 2.621 0.9875 0.1337 -0.0832 Baa -0.0035 -1.872 -0.668 -0.624 0.6241 -0.5332 0.5711 11 H(1) Bbb -0.0033 -1.747 -0.623 -0.583 -0.0128 0.7239 0.6898 Bcc 0.0068 3.619 1.291 1.207 0.7812 0.4378 -0.4450 Baa -0.0019 -0.257 -0.092 -0.086 -0.0309 0.9756 -0.2173 12 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.2831 0.2171 0.9342 Bcc 0.0031 0.417 0.149 0.139 0.9586 -0.0326 -0.2829 Baa -0.0013 -0.674 -0.241 -0.225 -0.1133 0.9470 -0.3005 13 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.4941 0.3161 0.8099 Bcc 0.0024 1.297 0.463 0.433 0.8620 -0.0567 -0.5037 Baa -0.0015 -0.821 -0.293 -0.274 0.1668 0.8759 -0.4527 14 H(1) Bbb -0.0015 -0.787 -0.281 -0.262 0.2999 0.3923 0.8696 Bcc 0.0030 1.607 0.574 0.536 0.9393 -0.2808 -0.1973 Baa -0.0012 -0.614 -0.219 -0.205 0.2057 -0.5423 0.8146 15 H(1) Bbb -0.0011 -0.590 -0.211 -0.197 0.0290 0.8354 0.5488 Bcc 0.0023 1.204 0.429 0.401 0.9782 0.0893 -0.1875 Baa -0.0229 -3.070 -1.095 -1.024 0.9168 0.3717 0.1460 16 C(13) Bbb -0.0201 -2.696 -0.962 -0.899 -0.3427 0.5444 0.7657 Bcc 0.0430 5.766 2.057 1.923 -0.2051 0.7520 -0.6265 Baa -0.0052 -2.782 -0.993 -0.928 0.9989 0.0402 0.0235 17 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.0464 0.8993 0.4348 Bcc 0.0084 4.458 1.591 1.487 -0.0036 -0.4354 0.9002 Baa -0.0083 -4.418 -1.576 -1.474 0.8677 -0.3575 -0.3455 18 H(1) Bbb -0.0053 -2.843 -1.015 -0.948 0.4737 0.3838 0.7927 Bcc 0.0136 7.261 2.591 2.422 0.1508 0.8514 -0.5023 Baa -0.0070 -3.740 -1.334 -1.247 0.4347 0.7362 0.5187 19 H(1) Bbb -0.0062 -3.333 -1.189 -1.112 0.7369 0.0403 -0.6748 Bcc 0.0133 7.072 2.524 2.359 -0.5177 0.6756 -0.5250 Baa -1.7554 127.023 45.325 42.370 0.7042 -0.7035 0.0952 20 O(17) Bbb -1.7438 126.182 45.025 42.090 -0.1751 -0.0422 0.9836 Bcc 3.4993 -253.205 -90.350 -84.460 0.6880 0.7094 0.1530 --------------------------------------------------------------------------------- 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 -0.000281827 0.003471666 -0.001188113 2 6 0.001744932 0.001620154 0.000464847 3 1 0.000151662 0.000349666 0.003950471 4 1 0.003554343 -0.000558496 -0.000915090 5 6 -0.001349616 -0.001303091 0.002756588 6 6 -0.000246017 0.001082889 0.000439538 7 1 -0.000357056 0.000412783 0.003739185 8 1 -0.000506671 0.003446905 -0.001036642 9 6 -0.000580204 -0.000408324 -0.000291403 10 1 0.000272833 -0.000481243 -0.003957307 11 1 -0.000032384 -0.003759404 0.001187926 12 6 -0.000381475 0.000133857 0.000064018 13 1 -0.001113688 0.000386665 0.003969618 14 1 -0.001012353 0.003717056 -0.001474643 15 1 -0.003431909 -0.002253555 -0.001456229 16 6 0.000743284 -0.000907584 0.000481668 17 1 -0.000075567 -0.000817418 0.003966207 18 1 -0.001752541 -0.002997230 -0.001202287 19 1 0.003509729 -0.001435649 -0.000693169 20 8 0.001144525 0.000300353 -0.008805185 ------------------------------------------------------------------- Cartesian Forces: Max 0.008805185 RMS 0.002234996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008884036 RMS 0.002338340 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 0.00295 0.00324 Eigenvalues --- 0.03288 0.03508 0.04214 0.04737 0.04800 Eigenvalues --- 0.05445 0.05453 0.05462 0.05516 0.05556 Eigenvalues --- 0.05816 0.05889 0.07715 0.08271 0.08591 Eigenvalues --- 0.12164 0.12402 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17687 0.18088 0.21903 0.21969 Eigenvalues --- 0.26309 0.27625 0.28187 0.28913 0.29112 Eigenvalues --- 0.33690 0.33863 0.33874 0.33885 0.33908 Eigenvalues --- 0.33959 0.34033 0.34057 0.34145 0.34269 Eigenvalues --- 0.34296 0.34416 0.34419 0.48859 RFO step: Lambda=-1.76913305D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02778276 RMS(Int)= 0.00009503 Iteration 2 RMS(Cart)= 0.00014596 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06634 -0.00365 0.00000 -0.01055 -0.01055 2.05580 R2 2.07086 -0.00395 0.00000 -0.01150 -0.01150 2.05936 R3 2.06629 -0.00368 0.00000 -0.01064 -0.01064 2.05566 R4 2.95992 -0.00748 0.00000 -0.02822 -0.02822 2.93170 R5 2.92965 -0.00777 0.00000 -0.02795 -0.02795 2.90171 R6 2.91731 -0.00704 0.00000 -0.02483 -0.02483 2.89248 R7 2.61034 -0.00888 0.00000 -0.01812 -0.01812 2.59223 R8 2.07857 -0.00377 0.00000 -0.01112 -0.01112 2.06745 R9 2.07561 -0.00363 0.00000 -0.01066 -0.01066 2.06495 R10 2.90185 -0.00689 0.00000 -0.02369 -0.02369 2.87817 R11 2.07543 -0.00399 0.00000 -0.01172 -0.01172 2.06372 R12 2.07524 -0.00393 0.00000 -0.01152 -0.01152 2.06371 R13 2.89770 -0.00633 0.00000 -0.02162 -0.02162 2.87608 R14 2.07486 -0.00410 0.00000 -0.01203 -0.01203 2.06282 R15 2.07399 -0.00408 0.00000 -0.01196 -0.01196 2.06203 R16 2.07234 -0.00434 0.00000 -0.01268 -0.01268 2.05966 R17 2.07274 -0.00397 0.00000 -0.01161 -0.01161 2.06113 R18 2.06834 -0.00362 0.00000 -0.01049 -0.01049 2.05785 R19 2.06879 -0.00381 0.00000 -0.01106 -0.01106 2.05773 A1 1.90625 0.00040 0.00000 0.00204 0.00204 1.90828 A2 1.90671 0.00057 0.00000 0.00405 0.00405 1.91076 A3 1.93127 -0.00049 0.00000 -0.00293 -0.00293 1.92834 A4 1.90586 0.00043 0.00000 0.00253 0.00252 1.90838 A5 1.88424 -0.00043 0.00000 -0.00293 -0.00294 1.88130 A6 1.92914 -0.00048 0.00000 -0.00272 -0.00272 1.92642 A7 1.90392 0.00020 0.00000 0.00103 0.00103 1.90495 A8 1.90587 0.00063 0.00000 0.00346 0.00345 1.90932 A9 1.79229 -0.00017 0.00000 0.00248 0.00247 1.79476 A10 1.97876 -0.00103 0.00000 -0.00802 -0.00802 1.97074 A11 1.94090 0.00034 0.00000 0.00153 0.00153 1.94243 A12 1.93244 0.00015 0.00000 0.00070 0.00069 1.93313 A13 1.89978 0.00053 0.00000 -0.00041 -0.00044 1.89934 A14 1.87631 0.00052 0.00000 0.00258 0.00260 1.87891 A15 2.00050 -0.00204 0.00000 -0.01066 -0.01068 1.98982 A16 1.86667 -0.00017 0.00000 0.00427 0.00426 1.87093 A17 1.91480 0.00053 0.00000 0.00028 0.00025 1.91505 A18 1.90090 0.00073 0.00000 0.00498 0.00498 1.90588 A19 1.90064 0.00032 0.00000 0.00052 0.00052 1.90116 A20 1.92078 0.00015 0.00000 -0.00140 -0.00140 1.91937 A21 1.96224 -0.00132 0.00000 -0.00702 -0.00703 1.95521 A22 1.86093 -0.00009 0.00000 0.00318 0.00318 1.86411 A23 1.91267 0.00044 0.00000 0.00251 0.00250 1.91517 A24 1.90384 0.00056 0.00000 0.00277 0.00275 1.90659 A25 1.94268 -0.00061 0.00000 -0.00411 -0.00412 1.93856 A26 1.94103 -0.00063 0.00000 -0.00424 -0.00425 1.93678 A27 1.94152 -0.00020 0.00000 -0.00058 -0.00058 1.94094 A28 1.87783 0.00052 0.00000 0.00195 0.00194 1.87977 A29 1.87856 0.00050 0.00000 0.00375 0.00375 1.88231 A30 1.87918 0.00051 0.00000 0.00380 0.00380 1.88298 A31 1.93533 -0.00091 0.00000 -0.00622 -0.00623 1.92910 A32 1.93361 -0.00061 0.00000 -0.00374 -0.00375 1.92986 A33 1.92112 -0.00047 0.00000 -0.00234 -0.00234 1.91878 A34 1.88951 0.00067 0.00000 0.00303 0.00301 1.89252 A35 1.89893 0.00071 0.00000 0.00438 0.00437 1.90331 A36 1.88407 0.00068 0.00000 0.00541 0.00541 1.88948 D1 0.99219 0.00035 0.00000 0.00687 0.00687 0.99906 D2 -3.11973 -0.00040 0.00000 -0.00018 -0.00018 -3.11991 D3 -1.06819 -0.00004 0.00000 0.00339 0.00339 -1.06480 D4 -1.09299 0.00041 0.00000 0.00790 0.00790 -1.08509 D5 1.07828 -0.00034 0.00000 0.00085 0.00084 1.07912 D6 3.12981 0.00002 0.00000 0.00442 0.00442 3.13423 D7 3.10672 0.00042 0.00000 0.00820 0.00820 3.11493 D8 -1.00519 -0.00032 0.00000 0.00115 0.00115 -1.00404 D9 1.04635 0.00004 0.00000 0.00473 0.00473 1.05107 D10 1.09066 0.00020 0.00000 -0.01646 -0.01647 1.07419 D11 -0.92544 -0.00014 0.00000 -0.02264 -0.02263 -0.94807 D12 -3.04122 -0.00014 0.00000 -0.02397 -0.02396 -3.06518 D13 -1.03713 -0.00004 0.00000 -0.01621 -0.01622 -1.05334 D14 -3.05323 -0.00039 0.00000 -0.02238 -0.02238 -3.07561 D15 1.11418 -0.00039 0.00000 -0.02371 -0.02371 1.09047 D16 3.05514 0.00029 0.00000 -0.01209 -0.01210 3.04305 D17 1.03904 -0.00005 0.00000 -0.01826 -0.01826 1.02078 D18 -1.07673 -0.00005 0.00000 -0.01959 -0.01959 -1.09632 D19 -1.15981 0.00001 0.00000 -0.00109 -0.00108 -1.16089 D20 3.02482 0.00017 0.00000 0.00169 0.00169 3.02651 D21 0.94232 0.00000 0.00000 -0.00118 -0.00117 0.94115 D22 0.96689 0.00002 0.00000 -0.00271 -0.00271 0.96418 D23 -1.13166 0.00018 0.00000 0.00007 0.00006 -1.13160 D24 3.06902 0.00001 0.00000 -0.00279 -0.00279 3.06623 D25 -3.12086 -0.00021 0.00000 -0.00633 -0.00633 -3.12719 D26 1.06377 -0.00005 0.00000 -0.00355 -0.00356 1.06022 D27 -1.01873 -0.00022 0.00000 -0.00642 -0.00641 -1.02514 D28 0.93618 0.00015 0.00000 0.00332 0.00331 0.93949 D29 -1.09787 -0.00001 0.00000 -0.00002 -0.00002 -1.09789 D30 3.05928 0.00007 0.00000 0.00225 0.00224 3.06152 D31 3.07940 -0.00022 0.00000 -0.00469 -0.00469 3.07471 D32 1.04536 -0.00037 0.00000 -0.00803 -0.00803 1.03733 D33 -1.08068 -0.00030 0.00000 -0.00576 -0.00576 -1.08645 D34 -1.16605 0.00030 0.00000 0.00347 0.00347 -1.16258 D35 3.08309 0.00014 0.00000 0.00012 0.00013 3.08322 D36 0.95705 0.00021 0.00000 0.00239 0.00240 0.95945 D37 1.04382 -0.00013 0.00000 -0.00251 -0.00251 1.04131 D38 -1.04985 0.00004 0.00000 0.00064 0.00064 -1.04922 D39 3.13874 -0.00004 0.00000 -0.00092 -0.00093 3.13781 D40 -3.12313 -0.00030 0.00000 -0.00478 -0.00478 -3.12792 D41 1.06638 -0.00012 0.00000 -0.00163 -0.00164 1.06474 D42 -1.02821 -0.00021 0.00000 -0.00320 -0.00320 -1.03141 D43 -1.09183 0.00016 0.00000 0.00203 0.00204 -1.08979 D44 3.09769 0.00034 0.00000 0.00518 0.00518 3.10287 D45 1.00310 0.00025 0.00000 0.00362 0.00362 1.00672 Item Value Threshold Converged? Maximum Force 0.008884 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.080503 0.001800 NO RMS Displacement 0.027760 0.001200 NO Predicted change in Energy=-8.933135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.771350 -2.021661 -0.052380 2 6 0 -1.978523 -1.029936 -0.448669 3 1 0 -1.916885 -1.055876 -1.536381 4 1 0 -2.978786 -0.722335 -0.151718 5 6 0 -0.926159 -0.010625 0.061564 6 6 0 0.476050 -0.491124 -0.339362 7 1 0 0.534418 -0.538185 -1.430835 8 1 0 0.596570 -1.510671 0.034872 9 6 0 1.605960 0.376818 0.198871 10 1 0 1.495623 0.470873 1.281277 11 1 0 1.531594 1.384745 -0.214857 12 6 0 2.975302 -0.200441 -0.129795 13 1 0 3.114346 -0.291057 -1.208704 14 1 0 3.094690 -1.194209 0.304764 15 1 0 3.773413 0.432535 0.257886 16 6 0 -1.258602 1.379884 -0.485071 17 1 0 -1.135754 1.404356 -1.568556 18 1 0 -0.602131 2.130247 -0.047058 19 1 0 -2.286709 1.639969 -0.237963 20 8 0 -1.096766 -0.051809 1.422037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087881 0.000000 3 H 1.776564 1.089766 0.000000 4 H 1.776518 1.087807 1.776563 0.000000 5 C 2.184399 1.551387 2.151165 2.182956 0.000000 6 C 2.734175 2.515392 2.734582 3.467645 1.535517 7 H 3.068779 2.742506 2.507594 3.743347 2.153801 8 H 2.423999 2.663836 2.998854 3.665986 2.137651 9 C 4.149946 3.904713 4.180209 4.727678 2.565267 10 H 4.320241 4.161109 4.681385 4.847427 2.754010 11 H 4.747572 4.266881 4.426631 4.978685 2.839721 12 C 5.084638 5.032904 5.161757 5.976957 3.910760 13 H 5.310566 5.202011 5.099569 6.199151 4.244751 14 H 4.948796 5.131485 5.340864 6.108858 4.198481 15 H 6.071552 5.976856 6.149329 6.862484 4.724501 16 C 3.467080 2.515322 2.733408 2.736692 1.530635 17 H 3.800048 2.808947 2.581461 3.150716 2.168730 18 H 4.313403 3.470231 3.754735 3.714387 2.167978 19 H 3.702374 2.695879 3.015002 2.463106 2.159924 20 O 2.551331 2.287743 3.230013 2.543287 1.371748 6 7 8 9 10 6 C 0.000000 7 H 1.094046 0.000000 8 H 1.092727 1.760082 0.000000 9 C 1.523060 2.154385 2.146713 0.000000 10 H 2.142763 3.049207 2.507655 1.092072 0.000000 11 H 2.156051 2.484074 3.052878 1.092070 1.753531 12 C 2.524811 2.786519 2.720695 1.521955 2.152031 13 H 2.785029 2.601239 3.061558 2.168538 3.066074 14 H 2.786844 3.161908 2.532507 2.166946 2.506609 15 H 3.475982 3.779572 3.730699 2.168972 2.497424 16 C 2.555566 2.790767 3.473803 3.111211 3.395886 17 H 2.775189 2.565522 3.750907 3.420033 3.989621 18 H 2.849473 3.213582 3.834042 2.830311 2.986397 19 H 3.490655 3.758464 4.279517 4.115732 4.240391 20 O 2.401931 3.322078 2.630569 2.997429 2.648299 11 12 13 14 15 11 H 0.000000 12 C 2.145773 0.000000 13 H 2.510209 1.091599 0.000000 14 H 3.060110 1.091178 1.762571 0.000000 15 H 2.481116 1.089925 1.763191 1.763281 0.000000 16 C 2.803254 4.533165 4.736915 5.118686 5.174033 17 H 2.991259 4.641786 4.589909 5.306460 5.327310 18 H 2.266432 4.270477 4.585230 4.984202 4.703254 19 H 3.826894 5.575623 5.817439 6.106273 6.199100 20 O 3.413412 4.360276 4.971067 4.485719 5.030753 16 17 18 19 20 16 C 0.000000 17 H 1.090702 0.000000 18 H 1.088969 1.768227 0.000000 19 H 1.088904 1.775018 1.764829 0.000000 20 O 2.390188 3.326497 2.676616 2.652108 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 -1.783124 -2.009507 -0.049285 2 6 0 -1.983810 -1.017946 -0.449305 3 1 0 -1.919681 -1.047786 -1.536773 4 1 0 -2.983060 -0.703818 -0.155800 5 6 0 -0.927025 -0.002841 0.060172 6 6 0 0.473454 -0.492438 -0.335763 7 1 0 0.534203 -0.543393 -1.426931 8 1 0 0.587387 -1.511410 0.042083 9 6 0 1.606873 0.370962 0.202397 10 1 0 1.494439 0.469168 1.284218 11 1 0 1.539124 1.377928 -0.214792 12 6 0 2.973771 -0.214975 -0.121044 13 1 0 3.114922 -0.309891 -1.199310 14 1 0 3.086570 -1.207965 0.317039 15 1 0 3.774453 0.414818 0.266520 16 6 0 -1.250393 1.387701 -0.491798 17 1 0 -1.124786 1.407945 -1.575054 18 1 0 -0.590816 2.135830 -0.054631 19 1 0 -2.277631 1.654306 -0.248050 20 8 0 -1.101154 -0.038625 1.420352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160278 1.4566848 1.4061394 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 325.3711187933 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 = 325.3588581385 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.56D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000204 0.001051 0.002345 Ang= 0.30 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) = -311.651094408 A.U. after 18 cycles NFock= 18 Conv=0.35D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 -0.000151391 -0.000141946 -0.000113212 2 6 -0.000142414 0.000243254 0.000171107 3 1 -0.000159500 -0.000173365 -0.000011437 4 1 -0.000184487 -0.000256203 -0.000125056 5 6 -0.000612873 -0.000732674 0.001489898 6 6 0.000037588 0.000332018 -0.000262046 7 1 0.000194420 -0.000243251 -0.000045407 8 1 0.000145717 -0.000064883 -0.000121500 9 6 0.000467017 -0.000375387 -0.000277719 10 1 -0.000052846 0.000198567 0.000115910 11 1 0.000158104 -0.000119204 0.000125359 12 6 0.000624106 0.000379175 0.000307221 13 1 0.000033403 -0.000048817 -0.000013974 14 1 0.000061002 -0.000022299 -0.000044331 15 1 0.000258923 -0.000204595 -0.000129592 16 6 -0.000342088 0.000805707 -0.000128959 17 1 0.000005212 0.000160304 -0.000043859 18 1 -0.000359522 0.000041108 -0.000110380 19 1 0.000022170 0.000207606 -0.000150107 20 8 -0.000002541 0.000014886 -0.000631917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489898 RMS 0.000329559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001901954 RMS 0.000372618 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.95D-04 DEPred=-8.93D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.0454D-01 2.9889D-01 Trust test= 8.90D-01 RLast= 9.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00295 0.00324 Eigenvalues --- 0.03363 0.03551 0.04256 0.04775 0.04830 Eigenvalues --- 0.05464 0.05490 0.05521 0.05544 0.05586 Eigenvalues --- 0.05848 0.05930 0.07643 0.08202 0.08486 Eigenvalues --- 0.12112 0.12322 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16148 0.17763 0.18020 0.21906 0.22112 Eigenvalues --- 0.26330 0.27890 0.28554 0.29031 0.31444 Eigenvalues --- 0.33435 0.33714 0.33867 0.33895 0.33936 Eigenvalues --- 0.33972 0.34031 0.34045 0.34122 0.34229 Eigenvalues --- 0.34312 0.34417 0.34491 0.47959 RFO step: Lambda=-5.20557864D-05 EMin= 2.29527043D-03 Quartic linear search produced a step of -0.09875. Iteration 1 RMS(Cart)= 0.01370903 RMS(Int)= 0.00007924 Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00006 0.00104 -0.00122 -0.00018 2.05561 R2 2.05936 0.00001 0.00114 -0.00148 -0.00035 2.05901 R3 2.05566 0.00006 0.00105 -0.00123 -0.00018 2.05548 R4 2.93170 0.00068 0.00279 -0.00140 0.00139 2.93309 R5 2.90171 0.00190 0.00276 0.00253 0.00529 2.90700 R6 2.89248 0.00140 0.00245 0.00122 0.00368 2.89616 R7 2.59223 -0.00063 0.00179 -0.00351 -0.00173 2.59050 R8 2.06745 0.00007 0.00110 -0.00128 -0.00018 2.06727 R9 2.06495 0.00003 0.00105 -0.00130 -0.00025 2.06470 R10 2.87817 0.00107 0.00234 0.00023 0.00257 2.88074 R11 2.06372 0.00014 0.00116 -0.00117 -0.00001 2.06371 R12 2.06371 -0.00017 0.00114 -0.00196 -0.00082 2.06290 R13 2.87608 0.00081 0.00214 -0.00032 0.00182 2.87789 R14 2.06282 0.00002 0.00119 -0.00152 -0.00033 2.06250 R15 2.06203 0.00001 0.00118 -0.00154 -0.00036 2.06167 R16 2.05966 0.00003 0.00125 -0.00159 -0.00034 2.05932 R17 2.06113 0.00005 0.00115 -0.00139 -0.00025 2.06088 R18 2.05785 -0.00023 0.00104 -0.00198 -0.00095 2.05690 R19 2.05773 0.00000 0.00109 -0.00146 -0.00037 2.05736 A1 1.90828 -0.00025 -0.00020 -0.00147 -0.00167 1.90662 A2 1.91076 -0.00029 -0.00040 -0.00094 -0.00134 1.90942 A3 1.92834 0.00020 0.00029 0.00064 0.00092 1.92926 A4 1.90838 -0.00028 -0.00025 -0.00107 -0.00132 1.90706 A5 1.88130 0.00022 0.00029 0.00075 0.00104 1.88234 A6 1.92642 0.00040 0.00027 0.00206 0.00233 1.92875 A7 1.90495 -0.00005 -0.00010 -0.00015 -0.00025 1.90470 A8 1.90932 -0.00025 -0.00034 -0.00114 -0.00148 1.90784 A9 1.79476 0.00002 -0.00024 -0.00096 -0.00120 1.79355 A10 1.97074 0.00036 0.00079 0.00160 0.00239 1.97313 A11 1.94243 -0.00006 -0.00015 0.00052 0.00037 1.94280 A12 1.93313 -0.00006 -0.00007 -0.00016 -0.00023 1.93290 A13 1.89934 -0.00025 0.00004 0.00181 0.00184 1.90118 A14 1.87891 -0.00043 -0.00026 -0.00198 -0.00223 1.87669 A15 1.98982 0.00148 0.00105 0.00572 0.00677 1.99659 A16 1.87093 0.00011 -0.00042 -0.00262 -0.00304 1.86790 A17 1.91505 -0.00045 -0.00002 -0.00029 -0.00033 1.91472 A18 1.90588 -0.00053 -0.00049 -0.00316 -0.00365 1.90223 A19 1.90116 -0.00016 -0.00005 -0.00015 -0.00021 1.90095 A20 1.91937 -0.00008 0.00014 0.00009 0.00023 1.91960 A21 1.95521 0.00060 0.00069 0.00203 0.00273 1.95794 A22 1.86411 0.00003 -0.00031 -0.00118 -0.00149 1.86262 A23 1.91517 -0.00016 -0.00025 -0.00011 -0.00036 1.91481 A24 1.90659 -0.00025 -0.00027 -0.00083 -0.00111 1.90548 A25 1.93856 -0.00005 0.00041 -0.00105 -0.00064 1.93792 A26 1.93678 0.00000 0.00042 -0.00071 -0.00029 1.93649 A27 1.94094 0.00050 0.00006 0.00315 0.00321 1.94415 A28 1.87977 -0.00007 -0.00019 -0.00087 -0.00106 1.87871 A29 1.88231 -0.00020 -0.00037 -0.00033 -0.00070 1.88160 A30 1.88298 -0.00022 -0.00038 -0.00028 -0.00066 1.88232 A31 1.92910 0.00012 0.00062 -0.00009 0.00052 1.92962 A32 1.92986 0.00028 0.00037 0.00110 0.00147 1.93133 A33 1.91878 0.00026 0.00023 0.00105 0.00128 1.92007 A34 1.89252 -0.00018 -0.00030 -0.00038 -0.00068 1.89185 A35 1.90331 -0.00021 -0.00043 -0.00066 -0.00109 1.90222 A36 1.88948 -0.00029 -0.00053 -0.00108 -0.00162 1.88787 D1 0.99906 -0.00014 -0.00068 -0.00102 -0.00170 0.99736 D2 -3.11991 0.00011 0.00002 0.00013 0.00014 -3.11977 D3 -1.06480 -0.00006 -0.00033 -0.00106 -0.00139 -1.06619 D4 -1.08509 -0.00009 -0.00078 -0.00007 -0.00085 -1.08594 D5 1.07912 0.00016 -0.00008 0.00108 0.00100 1.08012 D6 3.13423 -0.00001 -0.00044 -0.00010 -0.00054 3.13370 D7 3.11493 -0.00011 -0.00081 -0.00041 -0.00122 3.11371 D8 -1.00404 0.00013 -0.00011 0.00074 0.00062 -1.00342 D9 1.05107 -0.00004 -0.00047 -0.00045 -0.00091 1.05016 D10 1.07419 -0.00015 0.00163 0.00041 0.00204 1.07623 D11 -0.94807 0.00007 0.00224 0.00361 0.00585 -0.94223 D12 -3.06518 0.00010 0.00237 0.00536 0.00773 -3.05745 D13 -1.05334 -0.00004 0.00160 0.00090 0.00250 -1.05084 D14 -3.07561 0.00019 0.00221 0.00410 0.00631 -3.06930 D15 1.09047 0.00021 0.00234 0.00585 0.00820 1.09867 D16 3.04305 -0.00019 0.00119 -0.00054 0.00065 3.04369 D17 1.02078 0.00003 0.00180 0.00265 0.00446 1.02524 D18 -1.09632 0.00006 0.00193 0.00440 0.00634 -1.08998 D19 -1.16089 -0.00009 0.00011 -0.02131 -0.02121 -1.18210 D20 3.02651 -0.00012 -0.00017 -0.02149 -0.02166 3.00485 D21 0.94115 -0.00010 0.00012 -0.02151 -0.02140 0.91976 D22 0.96418 -0.00009 0.00027 -0.02124 -0.02098 0.94321 D23 -1.13160 -0.00012 -0.00001 -0.02142 -0.02143 -1.15303 D24 3.06623 -0.00010 0.00028 -0.02144 -0.02117 3.04506 D25 -3.12719 0.00006 0.00062 -0.01945 -0.01882 3.13718 D26 1.06022 0.00003 0.00035 -0.01962 -0.01927 1.04095 D27 -1.02514 0.00005 0.00063 -0.01964 -0.01901 -1.04415 D28 0.93949 -0.00022 -0.00033 -0.01861 -0.01894 0.92055 D29 -1.09789 -0.00011 0.00000 -0.01716 -0.01715 -1.11504 D30 3.06152 -0.00014 -0.00022 -0.01753 -0.01776 3.04376 D31 3.07471 0.00016 0.00046 -0.01243 -0.01197 3.06274 D32 1.03733 0.00027 0.00079 -0.01098 -0.01019 1.02714 D33 -1.08645 0.00024 0.00057 -0.01136 -0.01079 -1.09723 D34 -1.16258 -0.00028 -0.00034 -0.01760 -0.01794 -1.18052 D35 3.08322 -0.00017 -0.00001 -0.01615 -0.01616 3.06707 D36 0.95945 -0.00020 -0.00024 -0.01652 -0.01676 0.94269 D37 1.04131 -0.00004 0.00025 -0.00213 -0.00188 1.03943 D38 -1.04922 0.00007 -0.00006 0.00014 0.00007 -1.04915 D39 3.13781 0.00000 0.00009 -0.00114 -0.00105 3.13676 D40 -3.12792 0.00004 0.00047 -0.00105 -0.00058 -3.12849 D41 1.06474 0.00015 0.00016 0.00121 0.00137 1.06612 D42 -1.03141 0.00009 0.00032 -0.00006 0.00026 -1.03116 D43 -1.08979 -0.00016 -0.00020 -0.00302 -0.00322 -1.09300 D44 3.10287 -0.00005 -0.00051 -0.00075 -0.00127 3.10161 D45 1.00672 -0.00012 -0.00036 -0.00203 -0.00238 1.00433 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.060380 0.001800 NO RMS Displacement 0.013697 0.001200 NO Predicted change in Energy=-3.646323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.764295 -2.022957 -0.052397 2 6 0 -1.977801 -1.031392 -0.445446 3 1 0 -1.921729 -1.056622 -1.533291 4 1 0 -2.979067 -0.731324 -0.144543 5 6 0 -0.927708 -0.006968 0.061454 6 6 0 0.477547 -0.481907 -0.346113 7 1 0 0.534281 -0.526794 -1.437669 8 1 0 0.599589 -1.503077 0.022780 9 6 0 1.614149 0.379313 0.192679 10 1 0 1.498898 0.481722 1.273808 11 1 0 1.551073 1.385257 -0.226572 12 6 0 2.982153 -0.209954 -0.124500 13 1 0 3.125587 -0.309504 -1.201871 14 1 0 3.091534 -1.201752 0.316662 15 1 0 3.784672 0.417870 0.261951 16 6 0 -1.272493 1.383632 -0.482750 17 1 0 -1.135210 1.416557 -1.564144 18 1 0 -0.634082 2.141412 -0.032237 19 1 0 -2.307194 1.629027 -0.249377 20 8 0 -1.093602 -0.051042 1.421499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087784 0.000000 3 H 1.775285 1.089581 0.000000 4 H 1.775522 1.087713 1.775502 0.000000 5 C 2.185647 1.552123 2.152455 2.185223 0.000000 6 C 2.736231 2.518042 2.737922 3.471459 1.538317 7 H 3.072610 2.747668 2.514328 3.749350 2.157545 8 H 2.421545 2.661703 2.996285 3.664749 2.138334 9 C 4.152692 3.911444 4.188474 4.737602 2.574388 10 H 4.322114 4.163266 4.684762 4.851327 2.756273 11 H 4.757933 4.282645 4.441919 5.000881 2.857553 12 C 5.081432 5.037748 5.172001 5.984010 3.919540 13 H 5.307368 5.209402 5.113064 6.209886 4.256374 14 H 4.938589 5.129131 5.345671 6.106244 4.200827 15 H 6.070214 5.983884 6.161172 6.872704 4.735738 16 C 3.468706 2.516186 2.734956 2.738580 1.532581 17 H 3.809381 2.820266 2.595415 3.166776 2.170725 18 H 4.315062 3.470303 3.760136 3.710011 2.170376 19 H 3.697367 2.687893 3.001621 2.456350 2.162424 20 O 2.551597 2.286565 3.229206 2.543669 1.370835 6 7 8 9 10 6 C 0.000000 7 H 1.093951 0.000000 8 H 1.092595 1.757926 0.000000 9 C 1.524421 2.155268 2.145131 0.000000 10 H 2.143801 3.049541 2.512619 1.092067 0.000000 11 H 2.157093 2.481242 3.051224 1.091638 1.752209 12 C 2.529055 2.795868 2.714860 1.522916 2.152609 13 H 2.788218 2.611069 3.050418 2.168797 3.066128 14 H 2.791124 3.173766 2.527242 2.167442 2.507330 15 H 3.480864 3.787631 3.727196 2.171971 2.500539 16 C 2.561552 2.797504 3.477548 3.130106 3.402873 17 H 2.772860 2.565114 3.748615 3.423635 3.983266 18 H 2.866364 3.234136 3.848022 2.865331 3.001654 19 H 3.495738 3.759465 4.281767 4.139339 4.257081 20 O 2.403873 3.324332 2.632815 3.004517 2.650794 11 12 13 14 15 11 H 0.000000 12 C 2.145485 0.000000 13 H 2.510481 1.091426 0.000000 14 H 3.059533 1.090987 1.761593 0.000000 15 H 2.482632 1.089745 1.762453 1.762557 0.000000 16 C 2.835164 4.557397 4.767279 5.134978 5.202134 17 H 3.001032 4.655189 4.611390 5.315857 5.342026 18 H 2.320440 4.314463 4.637903 5.017838 4.752109 19 H 3.866027 5.601306 5.846388 6.122089 6.232110 20 O 3.431239 4.362011 4.974980 4.478857 5.036069 16 17 18 19 20 16 C 0.000000 17 H 1.090570 0.000000 18 H 1.088467 1.767281 0.000000 19 H 1.088709 1.774063 1.763233 0.000000 20 O 2.390911 3.327108 2.670461 2.662192 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 -1.770358 -2.017140 -0.050182 2 6 0 -1.980648 -1.025969 -0.445952 3 1 0 -1.922449 -1.053857 -1.533621 4 1 0 -2.981781 -0.722763 -0.147765 5 6 0 -0.929076 -0.002940 0.060696 6 6 0 0.475831 -0.482248 -0.342935 7 1 0 0.534651 -0.529803 -1.434268 8 1 0 0.594634 -1.502855 0.028563 9 6 0 1.613448 0.377441 0.196157 10 1 0 1.496273 0.482636 1.276812 11 1 0 1.553675 1.382562 -0.225545 12 6 0 2.980643 -0.215894 -0.116898 13 1 0 3.126001 -0.318290 -1.193744 14 1 0 3.086712 -1.206932 0.326776 15 1 0 3.783916 0.410863 0.269720 16 6 0 -1.269365 1.387233 -0.487415 17 1 0 -1.129826 1.417318 -1.568603 18 1 0 -0.630011 2.144495 -0.037368 19 1 0 -2.303930 1.635692 -0.256699 20 8 0 -1.097814 -0.043458 1.420502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5120882 1.4509424 1.3996928 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 325.0035666688 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 = 324.9913237467 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.57D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000499 -0.000432 -0.001480 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 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) = -311.651119992 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 -0.000002802 -0.000160828 0.000004637 2 6 0.000078958 -0.000004753 -0.000065151 3 1 -0.000032084 -0.000044449 -0.000184141 4 1 -0.000090258 0.000012963 0.000036543 5 6 0.000075199 -0.000194877 0.000808857 6 6 0.000041978 0.000055171 -0.000068141 7 1 -0.000016349 -0.000032059 -0.000117180 8 1 -0.000014490 -0.000224162 0.000032806 9 6 -0.000122828 0.000011746 0.000017334 10 1 -0.000024039 0.000051880 0.000153693 11 1 -0.000140283 0.000315134 -0.000056704 12 6 -0.000107864 -0.000001418 0.000000093 13 1 0.000053111 -0.000039632 -0.000168817 14 1 0.000034913 -0.000150113 0.000057510 15 1 0.000037764 0.000075431 0.000025432 16 6 0.000058595 0.000070840 -0.000134173 17 1 -0.000003740 -0.000001607 -0.000137208 18 1 0.000241826 0.000065026 0.000100598 19 1 -0.000111531 0.000106936 0.000023721 20 8 0.000043923 0.000088772 -0.000329710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808857 RMS 0.000150660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598378 RMS 0.000133881 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-05 DEPred=-3.65D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 5.0454D-01 2.4193D-01 Trust test= 7.02D-01 RLast= 8.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00261 0.00322 0.00329 Eigenvalues --- 0.03411 0.03533 0.04241 0.04738 0.04797 Eigenvalues --- 0.05444 0.05477 0.05522 0.05527 0.05573 Eigenvalues --- 0.05832 0.06206 0.07663 0.08249 0.08574 Eigenvalues --- 0.12146 0.12363 0.15556 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16152 0.17960 0.18131 0.21899 0.24264 Eigenvalues --- 0.26399 0.27989 0.28477 0.29080 0.31332 Eigenvalues --- 0.33677 0.33859 0.33879 0.33905 0.33934 Eigenvalues --- 0.33986 0.34033 0.34093 0.34196 0.34264 Eigenvalues --- 0.34401 0.34418 0.34769 0.47111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.80491811D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77946 0.22054 Iteration 1 RMS(Cart)= 0.00736430 RMS(Int)= 0.00001836 Iteration 2 RMS(Cart)= 0.00002970 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 2.05561 0.00015 0.00004 0.00031 0.00035 2.05596 R2 2.05901 0.00018 0.00008 0.00034 0.00041 2.05942 R3 2.05548 0.00010 0.00004 0.00020 0.00024 2.05572 R4 2.93309 0.00023 -0.00031 0.00128 0.00098 2.93406 R5 2.90700 -0.00022 -0.00117 0.00140 0.00023 2.90723 R6 2.89616 0.00023 -0.00081 0.00203 0.00122 2.89738 R7 2.59050 -0.00034 0.00038 -0.00104 -0.00066 2.58984 R8 2.06727 0.00012 0.00004 0.00025 0.00029 2.06756 R9 2.06470 0.00022 0.00006 0.00045 0.00050 2.06521 R10 2.88074 -0.00004 -0.00057 0.00091 0.00034 2.88108 R11 2.06371 0.00016 0.00000 0.00041 0.00041 2.06412 R12 2.06290 0.00032 0.00018 0.00048 0.00066 2.06355 R13 2.87789 0.00008 -0.00040 0.00095 0.00055 2.87844 R14 2.06250 0.00018 0.00007 0.00033 0.00041 2.06290 R15 2.06167 0.00016 0.00008 0.00029 0.00037 2.06204 R16 2.05932 0.00008 0.00007 0.00012 0.00019 2.05951 R17 2.06088 0.00014 0.00005 0.00027 0.00032 2.06120 R18 2.05690 0.00023 0.00021 0.00022 0.00043 2.05733 R19 2.05736 0.00013 0.00008 0.00022 0.00030 2.05766 A1 1.90662 -0.00007 0.00037 -0.00089 -0.00053 1.90609 A2 1.90942 -0.00003 0.00029 -0.00065 -0.00036 1.90906 A3 1.92926 0.00007 -0.00020 0.00069 0.00049 1.92975 A4 1.90706 -0.00003 0.00029 -0.00063 -0.00033 1.90672 A5 1.88234 0.00007 -0.00023 0.00071 0.00048 1.88283 A6 1.92875 -0.00002 -0.00051 0.00075 0.00024 1.92899 A7 1.90470 0.00005 0.00006 0.00013 0.00018 1.90488 A8 1.90784 0.00023 0.00033 0.00042 0.00075 1.90859 A9 1.79355 -0.00002 0.00027 0.00070 0.00096 1.79452 A10 1.97313 -0.00037 -0.00053 -0.00148 -0.00201 1.97112 A11 1.94280 0.00012 -0.00008 0.00055 0.00047 1.94327 A12 1.93290 0.00003 0.00005 -0.00009 -0.00004 1.93286 A13 1.90118 0.00015 -0.00041 0.00030 -0.00011 1.90107 A14 1.87669 0.00018 0.00049 0.00028 0.00077 1.87746 A15 1.99659 -0.00060 -0.00149 0.00023 -0.00126 1.99533 A16 1.86790 -0.00011 0.00067 -0.00095 -0.00028 1.86762 A17 1.91472 0.00015 0.00007 -0.00034 -0.00026 1.91446 A18 1.90223 0.00025 0.00081 0.00040 0.00120 1.90344 A19 1.90095 0.00005 0.00005 0.00013 0.00017 1.90113 A20 1.91960 -0.00003 -0.00005 -0.00036 -0.00041 1.91919 A21 1.95794 -0.00013 -0.00060 0.00063 0.00003 1.95797 A22 1.86262 -0.00005 0.00033 -0.00095 -0.00062 1.86200 A23 1.91481 0.00004 0.00008 0.00021 0.00029 1.91510 A24 1.90548 0.00011 0.00024 0.00025 0.00050 1.90598 A25 1.93792 0.00006 0.00014 0.00008 0.00022 1.93814 A26 1.93649 0.00003 0.00006 0.00008 0.00014 1.93663 A27 1.94415 -0.00006 -0.00071 0.00081 0.00010 1.94425 A28 1.87871 -0.00003 0.00023 -0.00047 -0.00024 1.87847 A29 1.88160 0.00000 0.00016 -0.00033 -0.00017 1.88143 A30 1.88232 0.00001 0.00015 -0.00023 -0.00008 1.88223 A31 1.92962 0.00001 -0.00012 0.00022 0.00010 1.92973 A32 1.93133 -0.00020 -0.00032 -0.00057 -0.00089 1.93044 A33 1.92007 0.00015 -0.00028 0.00135 0.00106 1.92113 A34 1.89185 0.00005 0.00015 -0.00038 -0.00023 1.89162 A35 1.90222 -0.00004 0.00024 -0.00030 -0.00006 1.90215 A36 1.88787 0.00004 0.00036 -0.00036 0.00000 1.88787 D1 0.99736 0.00014 0.00037 -0.00258 -0.00221 0.99515 D2 -3.11977 -0.00014 -0.00003 -0.00408 -0.00411 -3.12387 D3 -1.06619 -0.00002 0.00031 -0.00363 -0.00333 -1.06951 D4 -1.08594 0.00013 0.00019 -0.00233 -0.00215 -1.08809 D5 1.08012 -0.00014 -0.00022 -0.00383 -0.00405 1.07607 D6 3.13370 -0.00002 0.00012 -0.00338 -0.00327 3.13043 D7 3.11371 0.00013 0.00027 -0.00244 -0.00217 3.11153 D8 -1.00342 -0.00014 -0.00014 -0.00394 -0.00407 -1.00749 D9 1.05016 -0.00002 0.00020 -0.00349 -0.00329 1.04687 D10 1.07623 0.00002 -0.00045 -0.01029 -0.01074 1.06549 D11 -0.94223 -0.00003 -0.00129 -0.00948 -0.01077 -0.95300 D12 -3.05745 -0.00009 -0.00170 -0.01035 -0.01205 -3.06950 D13 -1.05084 -0.00006 -0.00055 -0.00992 -0.01047 -1.06132 D14 -3.06930 -0.00011 -0.00139 -0.00911 -0.01050 -3.07980 D15 1.09867 -0.00018 -0.00181 -0.00997 -0.01178 1.08689 D16 3.04369 0.00009 -0.00014 -0.00909 -0.00923 3.03447 D17 1.02524 0.00004 -0.00098 -0.00828 -0.00926 1.01598 D18 -1.08998 -0.00002 -0.00140 -0.00914 -0.01054 -1.10052 D19 -1.18210 0.00003 0.00468 0.00211 0.00678 -1.17532 D20 3.00485 0.00010 0.00478 0.00281 0.00758 3.01244 D21 0.91976 0.00009 0.00472 0.00275 0.00746 0.92722 D22 0.94321 0.00002 0.00463 0.00157 0.00619 0.94940 D23 -1.15303 0.00008 0.00473 0.00227 0.00699 -1.14603 D24 3.04506 0.00007 0.00467 0.00221 0.00687 3.05194 D25 3.13718 -0.00008 0.00415 0.00109 0.00524 -3.14077 D26 1.04095 -0.00002 0.00425 0.00179 0.00604 1.04698 D27 -1.04415 -0.00003 0.00419 0.00173 0.00592 -1.03823 D28 0.92055 0.00004 0.00418 -0.00108 0.00310 0.92365 D29 -1.11504 0.00009 0.00378 0.00019 0.00397 -1.11107 D30 3.04376 0.00005 0.00392 -0.00031 0.00360 3.04737 D31 3.06274 -0.00007 0.00264 -0.00078 0.00186 3.06460 D32 1.02714 -0.00002 0.00225 0.00048 0.00273 1.02988 D33 -1.09723 -0.00006 0.00238 -0.00002 0.00236 -1.09487 D34 -1.18052 0.00003 0.00396 -0.00189 0.00207 -1.17845 D35 3.06707 0.00008 0.00356 -0.00062 0.00294 3.07001 D36 0.94269 0.00004 0.00370 -0.00112 0.00258 0.94527 D37 1.03943 -0.00002 0.00041 -0.00198 -0.00156 1.03787 D38 -1.04915 -0.00003 -0.00002 -0.00149 -0.00150 -1.05065 D39 3.13676 -0.00003 0.00023 -0.00179 -0.00156 3.13520 D40 -3.12849 0.00000 0.00013 -0.00125 -0.00112 -3.12961 D41 1.06612 -0.00002 -0.00030 -0.00076 -0.00106 1.06506 D42 -1.03116 -0.00001 -0.00006 -0.00106 -0.00112 -1.03227 D43 -1.09300 0.00003 0.00071 -0.00212 -0.00141 -1.09441 D44 3.10161 0.00001 0.00028 -0.00163 -0.00135 3.10026 D45 1.00433 0.00002 0.00053 -0.00194 -0.00141 1.00292 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.023580 0.001800 NO RMS Displacement 0.007365 0.001200 NO Predicted change in Energy=-6.189390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.769210 -2.025280 -0.061596 2 6 0 -1.980153 -1.031142 -0.450011 3 1 0 -1.922825 -1.051661 -1.538108 4 1 0 -2.981605 -0.731067 -0.149275 5 6 0 -0.928833 -0.010509 0.063528 6 6 0 0.476735 -0.487192 -0.341376 7 1 0 0.533090 -0.539109 -1.432794 8 1 0 0.600380 -1.506123 0.033907 9 6 0 1.611690 0.380543 0.190905 10 1 0 1.498113 0.488488 1.271892 11 1 0 1.543833 1.384487 -0.233268 12 6 0 2.981282 -0.205838 -0.126160 13 1 0 3.122537 -0.311829 -1.203421 14 1 0 3.095591 -1.194616 0.320980 15 1 0 3.782640 0.427349 0.254190 16 6 0 -1.266460 1.383214 -0.478994 17 1 0 -1.130972 1.416439 -1.560776 18 1 0 -0.621604 2.136123 -0.028948 19 1 0 -2.299066 1.635896 -0.243390 20 8 0 -1.098860 -0.056674 1.422639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087967 0.000000 3 H 1.775280 1.089800 0.000000 4 H 1.775550 1.087838 1.775572 0.000000 5 C 2.186594 1.552639 2.153429 2.185947 0.000000 6 C 2.736468 2.518727 2.740197 3.472246 1.538439 7 H 3.064224 2.743055 2.511039 3.746645 2.157687 8 H 2.427673 2.668133 3.007379 3.669453 2.139212 9 C 4.157189 3.912156 4.187300 4.738117 2.573597 10 H 4.332737 4.168040 4.687320 4.855399 2.756666 11 H 4.757335 4.277934 4.433412 4.996220 2.854501 12 C 5.087407 5.040025 5.172937 5.986019 3.919583 13 H 5.307434 5.207925 5.110288 6.208666 4.255532 14 H 4.950015 5.136568 5.353610 6.112964 4.202901 15 H 6.077675 5.986057 6.160530 6.874570 4.735615 16 C 3.470564 2.517800 2.735170 2.742375 1.533227 17 H 3.807928 2.818788 2.592116 3.166853 2.171498 18 H 4.316867 3.471962 3.759350 3.715489 2.170477 19 H 3.703783 2.693974 3.006796 2.465204 2.163883 20 O 2.554943 2.287594 3.230316 2.543708 1.370483 6 7 8 9 10 6 C 0.000000 7 H 1.094105 0.000000 8 H 1.092861 1.758084 0.000000 9 C 1.524601 2.155351 2.146370 0.000000 10 H 2.144247 3.050008 2.513365 1.092284 0.000000 11 H 2.157213 2.482073 3.052395 1.091985 1.752259 12 C 2.529473 2.794997 2.717546 1.523206 2.153236 13 H 2.788214 2.609503 3.052637 2.169374 3.066991 14 H 2.792413 3.173614 2.530914 2.167950 2.507790 15 H 3.481392 3.786757 3.730096 2.172377 2.501703 16 C 2.560486 2.800614 3.477992 3.120554 3.392491 17 H 2.774071 2.570923 3.752594 3.415210 3.974568 18 H 2.861074 3.234342 3.842285 2.849210 2.983301 19 H 3.496024 3.763833 4.284387 4.130198 4.246315 20 O 2.404079 3.324079 2.629999 3.009220 2.657855 11 12 13 14 15 11 H 0.000000 12 C 2.146361 0.000000 13 H 2.512169 1.091640 0.000000 14 H 3.060541 1.091184 1.761770 0.000000 15 H 2.483140 1.089846 1.762597 1.762744 0.000000 16 C 2.821016 4.548944 4.760385 5.129586 5.190823 17 H 2.986282 4.647638 4.605101 5.312480 5.330664 18 H 2.301265 4.298258 4.624981 5.003380 4.732593 19 H 3.851128 5.593550 5.840298 6.118222 6.220556 20 O 3.435520 4.366759 4.978100 4.483523 5.042677 16 17 18 19 20 16 C 0.000000 17 H 1.090740 0.000000 18 H 1.088693 1.767455 0.000000 19 H 1.088868 1.774292 1.763545 0.000000 20 O 2.391145 3.327440 2.672683 2.661004 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 -1.778524 -2.014978 -0.056807 2 6 0 -1.983958 -1.021631 -0.450166 3 1 0 -1.923764 -1.047204 -1.538002 4 1 0 -2.984870 -0.715764 -0.153496 5 6 0 -0.929479 -0.003447 0.061756 6 6 0 0.475037 -0.488183 -0.337197 7 1 0 0.534125 -0.545163 -1.428218 8 1 0 0.593097 -1.505991 0.042901 9 6 0 1.612413 0.376815 0.194369 10 1 0 1.496382 0.490032 1.274555 11 1 0 1.550205 1.379172 -0.234399 12 6 0 2.980223 -0.217068 -0.116363 13 1 0 3.123931 -0.328438 -1.192756 14 1 0 3.088888 -1.204365 0.335432 15 1 0 3.783371 0.414205 0.263392 16 6 0 -1.259387 1.389364 -0.487812 17 1 0 -1.120811 1.417212 -1.569355 18 1 0 -0.612392 2.141363 -0.039317 19 1 0 -2.291488 1.647690 -0.256150 20 8 0 -1.103405 -0.042859 1.420587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5100645 1.4512989 1.3998081 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 324.9830048503 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 = 324.9707552195 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.57D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000455 0.000446 0.000869 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 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) = -311.651125307 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 0.000031662 -0.000021771 0.000030430 2 6 0.000077936 0.000035361 -0.000052633 3 1 0.000008939 0.000020689 -0.000021322 4 1 -0.000007264 0.000035470 0.000034853 5 6 0.000018569 -0.000038686 0.000349003 6 6 0.000053938 0.000035996 -0.000097987 7 1 -0.000007148 0.000018540 -0.000028159 8 1 -0.000054356 -0.000028286 0.000024605 9 6 -0.000006814 -0.000021060 -0.000009091 10 1 0.000011108 0.000005868 0.000047196 11 1 0.000006140 0.000016911 -0.000016552 12 6 -0.000125952 -0.000025001 0.000009653 13 1 -0.000004307 -0.000002454 -0.000035677 14 1 -0.000000738 -0.000029030 0.000013051 15 1 -0.000018413 0.000040905 0.000016813 16 6 -0.000024798 -0.000016751 -0.000068668 17 1 0.000017798 -0.000024746 -0.000029020 18 1 0.000031739 -0.000006939 0.000049485 19 1 -0.000036157 -0.000035484 0.000011381 20 8 0.000028116 0.000040468 -0.000227361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349003 RMS 0.000064734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230558 RMS 0.000043178 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.31D-06 DEPred=-6.19D-06 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 5.0454D-01 1.2062D-01 Trust test= 8.59D-01 RLast= 4.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00211 0.00227 0.00275 0.00322 0.00379 Eigenvalues --- 0.03465 0.03534 0.04140 0.04783 0.04824 Eigenvalues --- 0.05442 0.05484 0.05520 0.05527 0.05568 Eigenvalues --- 0.05830 0.06183 0.07638 0.08278 0.08558 Eigenvalues --- 0.12122 0.12311 0.15744 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16309 0.17968 0.18282 0.21990 0.23926 Eigenvalues --- 0.26727 0.27771 0.28471 0.29200 0.32530 Eigenvalues --- 0.32730 0.33727 0.33857 0.33880 0.33925 Eigenvalues --- 0.33975 0.34034 0.34076 0.34141 0.34233 Eigenvalues --- 0.34342 0.34408 0.34563 0.45014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.79816748D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80886 0.14112 0.05002 Iteration 1 RMS(Cart)= 0.00176704 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00004 -0.00006 0.00018 0.00012 2.05608 R2 2.05942 0.00002 -0.00006 0.00016 0.00010 2.05952 R3 2.05572 0.00003 -0.00004 0.00012 0.00008 2.05580 R4 2.93406 -0.00012 -0.00026 -0.00001 -0.00027 2.93379 R5 2.90723 -0.00012 -0.00031 -0.00004 -0.00035 2.90688 R6 2.89738 -0.00006 -0.00042 0.00036 -0.00005 2.89733 R7 2.58984 -0.00023 0.00021 -0.00068 -0.00047 2.58937 R8 2.06756 0.00003 -0.00005 0.00014 0.00009 2.06765 R9 2.06521 0.00003 -0.00008 0.00021 0.00012 2.06533 R10 2.88108 -0.00010 -0.00019 -0.00007 -0.00027 2.88081 R11 2.06412 0.00005 -0.00008 0.00023 0.00015 2.06427 R12 2.06355 0.00002 -0.00008 0.00021 0.00012 2.06368 R13 2.87844 -0.00013 -0.00020 -0.00012 -0.00031 2.87813 R14 2.06290 0.00003 -0.00006 0.00019 0.00012 2.06303 R15 2.06204 0.00003 -0.00005 0.00017 0.00011 2.06215 R16 2.05951 0.00002 -0.00002 0.00008 0.00006 2.05957 R17 2.06120 0.00003 -0.00005 0.00015 0.00010 2.06130 R18 2.05733 0.00003 -0.00003 0.00016 0.00013 2.05746 R19 2.05766 0.00003 -0.00004 0.00014 0.00010 2.05776 A1 1.90609 0.00003 0.00018 -0.00003 0.00015 1.90624 A2 1.90906 0.00004 0.00014 -0.00004 0.00009 1.90915 A3 1.92975 -0.00003 -0.00014 0.00003 -0.00011 1.92964 A4 1.90672 0.00003 0.00013 -0.00001 0.00012 1.90684 A5 1.88283 -0.00001 -0.00014 0.00016 0.00002 1.88285 A6 1.92899 -0.00005 -0.00016 -0.00011 -0.00027 1.92872 A7 1.90488 -0.00005 -0.00002 -0.00041 -0.00043 1.90445 A8 1.90859 -0.00001 -0.00007 -0.00013 -0.00020 1.90838 A9 1.79452 0.00003 -0.00012 0.00046 0.00034 1.79486 A10 1.97112 0.00003 0.00026 -0.00049 -0.00022 1.97090 A11 1.94327 0.00002 -0.00011 0.00049 0.00038 1.94365 A12 1.93286 -0.00001 0.00002 0.00014 0.00016 1.93302 A13 1.90107 0.00002 -0.00007 0.00022 0.00015 1.90123 A14 1.87746 -0.00003 -0.00004 -0.00038 -0.00041 1.87704 A15 1.99533 -0.00005 -0.00010 -0.00030 -0.00040 1.99493 A16 1.86762 0.00000 0.00020 -0.00003 0.00018 1.86780 A17 1.91446 0.00002 0.00007 0.00019 0.00026 1.91471 A18 1.90344 0.00004 -0.00005 0.00030 0.00025 1.90369 A19 1.90113 0.00004 -0.00002 0.00024 0.00022 1.90135 A20 1.91919 0.00003 0.00007 -0.00001 0.00006 1.91925 A21 1.95797 -0.00010 -0.00014 -0.00030 -0.00044 1.95753 A22 1.86200 -0.00001 0.00019 -0.00014 0.00005 1.86205 A23 1.91510 0.00002 -0.00004 0.00004 0.00000 1.91510 A24 1.90598 0.00003 -0.00004 0.00018 0.00014 1.90612 A25 1.93814 0.00000 -0.00001 0.00004 0.00003 1.93817 A26 1.93663 0.00001 -0.00001 0.00010 0.00009 1.93672 A27 1.94425 -0.00006 -0.00018 -0.00017 -0.00035 1.94390 A28 1.87847 0.00000 0.00010 -0.00004 0.00006 1.87852 A29 1.88143 0.00003 0.00007 0.00001 0.00008 1.88151 A30 1.88223 0.00003 0.00005 0.00007 0.00012 1.88235 A31 1.92973 -0.00002 -0.00005 -0.00003 -0.00008 1.92965 A32 1.93044 -0.00005 0.00010 -0.00047 -0.00037 1.93007 A33 1.92113 -0.00004 -0.00027 0.00015 -0.00012 1.92101 A34 1.89162 0.00004 0.00008 0.00013 0.00021 1.89183 A35 1.90215 0.00003 0.00007 0.00010 0.00016 1.90232 A36 1.88787 0.00004 0.00008 0.00013 0.00021 1.88808 D1 0.99515 0.00001 0.00051 -0.00187 -0.00136 0.99379 D2 -3.12387 0.00000 0.00078 -0.00283 -0.00205 -3.12593 D3 -1.06951 0.00000 0.00071 -0.00249 -0.00178 -1.07130 D4 -1.08809 0.00000 0.00045 -0.00194 -0.00149 -1.08958 D5 1.07607 -0.00001 0.00072 -0.00291 -0.00218 1.07389 D6 3.13043 -0.00001 0.00065 -0.00256 -0.00191 3.12852 D7 3.11153 0.00000 0.00048 -0.00197 -0.00150 3.11004 D8 -1.00749 -0.00001 0.00075 -0.00294 -0.00219 -1.00968 D9 1.04687 -0.00001 0.00067 -0.00259 -0.00192 1.04495 D10 1.06549 -0.00001 0.00195 0.00053 0.00248 1.06797 D11 -0.95300 -0.00001 0.00177 0.00065 0.00241 -0.95059 D12 -3.06950 0.00000 0.00192 0.00074 0.00265 -3.06685 D13 -1.06132 0.00003 0.00188 0.00132 0.00320 -1.05812 D14 -3.07980 0.00003 0.00169 0.00144 0.00313 -3.07667 D15 1.08689 0.00004 0.00184 0.00153 0.00337 1.09025 D16 3.03447 0.00000 0.00173 0.00112 0.00285 3.03732 D17 1.01598 0.00001 0.00155 0.00124 0.00278 1.01877 D18 -1.10052 0.00001 0.00170 0.00133 0.00302 -1.09749 D19 -1.17532 0.00002 -0.00024 -0.00142 -0.00165 -1.17697 D20 3.01244 0.00001 -0.00037 -0.00126 -0.00163 3.01081 D21 0.92722 0.00002 -0.00036 -0.00122 -0.00158 0.92564 D22 0.94940 -0.00004 -0.00013 -0.00236 -0.00250 0.94690 D23 -1.14603 -0.00004 -0.00026 -0.00221 -0.00247 -1.14850 D24 3.05194 -0.00004 -0.00026 -0.00217 -0.00242 3.04952 D25 -3.14077 0.00000 -0.00006 -0.00198 -0.00203 3.14038 D26 1.04698 -0.00001 -0.00019 -0.00182 -0.00201 1.04498 D27 -1.03823 0.00000 -0.00018 -0.00178 -0.00196 -1.04019 D28 0.92365 -0.00001 0.00036 -0.00132 -0.00096 0.92269 D29 -1.11107 -0.00003 0.00010 -0.00128 -0.00118 -1.11225 D30 3.04737 -0.00003 0.00020 -0.00130 -0.00110 3.04627 D31 3.06460 0.00000 0.00024 -0.00110 -0.00085 3.06374 D32 1.02988 -0.00003 -0.00001 -0.00106 -0.00107 1.02880 D33 -1.09487 -0.00002 0.00009 -0.00108 -0.00099 -1.09586 D34 -1.17845 0.00004 0.00050 -0.00085 -0.00035 -1.17880 D35 3.07001 0.00001 0.00025 -0.00081 -0.00057 3.06944 D36 0.94527 0.00002 0.00035 -0.00083 -0.00049 0.94478 D37 1.03787 0.00000 0.00039 -0.00077 -0.00038 1.03748 D38 -1.05065 -0.00001 0.00028 -0.00081 -0.00053 -1.05118 D39 3.13520 -0.00001 0.00035 -0.00085 -0.00050 3.13470 D40 -3.12961 0.00000 0.00024 -0.00064 -0.00040 -3.13001 D41 1.06506 -0.00001 0.00013 -0.00068 -0.00054 1.06452 D42 -1.03227 -0.00001 0.00020 -0.00072 -0.00052 -1.03279 D43 -1.09441 0.00001 0.00043 -0.00069 -0.00026 -1.09467 D44 3.10026 0.00000 0.00032 -0.00073 -0.00040 3.09985 D45 1.00292 0.00000 0.00039 -0.00077 -0.00038 1.00254 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006295 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-6.523636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766461 -2.025389 -0.061243 2 6 0 -1.979295 -1.031250 -0.448804 3 1 0 -1.923883 -1.050990 -1.537067 4 1 0 -2.980495 -0.732312 -0.145944 5 6 0 -0.928364 -0.009816 0.063508 6 6 0 0.476776 -0.486150 -0.342589 7 1 0 0.533010 -0.536069 -1.434157 8 1 0 0.599783 -1.505854 0.030989 9 6 0 1.611653 0.380341 0.191478 10 1 0 1.497674 0.487011 1.272632 11 1 0 1.544613 1.384897 -0.231542 12 6 0 2.980756 -0.206696 -0.125685 13 1 0 3.122286 -0.311824 -1.203062 14 1 0 3.094351 -1.195966 0.320696 15 1 0 3.782233 0.425875 0.255521 16 6 0 -1.267051 1.383171 -0.480164 17 1 0 -1.130348 1.415874 -1.561865 18 1 0 -0.623368 2.136865 -0.029589 19 1 0 -2.300266 1.634673 -0.245731 20 8 0 -1.097300 -0.054896 1.422541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088032 0.000000 3 H 1.775469 1.089851 0.000000 4 H 1.775697 1.087883 1.775727 0.000000 5 C 2.186436 1.552497 2.153356 2.185661 0.000000 6 C 2.735055 2.518076 2.740253 3.471598 1.538255 7 H 3.064398 2.743684 2.512381 3.747362 2.157674 8 H 2.424363 2.665914 3.005759 3.667160 2.138790 9 C 4.154884 3.911197 4.187671 4.737053 2.572992 10 H 4.329660 4.166266 4.686887 4.853154 2.755808 11 H 4.756287 4.278189 4.434908 4.996650 2.854452 12 C 5.084080 5.038492 5.173037 5.984413 3.918645 13 H 5.304706 5.206978 5.110944 6.207918 4.254783 14 H 4.945838 5.134311 5.353034 6.110359 4.201825 15 H 6.074293 5.984521 6.160703 6.872922 4.734598 16 C 3.470329 2.517480 2.733791 2.742784 1.533200 17 H 3.807729 2.819226 2.591473 3.169003 2.171458 18 H 4.316483 3.471489 3.758491 3.715073 2.170237 19 H 3.703381 2.692843 3.003664 2.464809 2.163813 20 O 2.555823 2.287600 3.230282 2.542727 1.370234 6 7 8 9 10 6 C 0.000000 7 H 1.094155 0.000000 8 H 1.092926 1.758293 0.000000 9 C 1.524460 2.155451 2.146478 0.000000 10 H 2.144345 3.050242 2.513841 1.092366 0.000000 11 H 2.157180 2.481882 3.052551 1.092050 1.752410 12 C 2.528845 2.795004 2.716871 1.523039 2.153150 13 H 2.787387 2.609223 3.051493 2.169297 3.067012 14 H 2.792039 3.174183 2.530381 2.167910 2.507583 15 H 3.480742 3.786528 3.729608 2.172002 2.501492 16 C 2.560121 2.798893 3.477472 3.121491 3.393980 17 H 2.772576 2.567713 3.750604 3.415423 3.975382 18 H 2.861555 3.233357 3.843068 2.851240 2.986070 19 H 3.495602 3.761905 4.283663 4.131297 4.248165 20 O 2.404034 3.324178 2.630929 3.007220 2.655188 11 12 13 14 15 11 H 0.000000 12 C 2.146365 0.000000 13 H 2.512323 1.091706 0.000000 14 H 3.060639 1.091245 1.761909 0.000000 15 H 2.482719 1.089876 1.762723 1.762895 0.000000 16 C 2.822636 4.549417 4.760449 5.129830 5.191620 17 H 2.987664 4.647206 4.604192 5.311669 5.330707 18 H 2.303559 4.300142 4.626343 5.005187 4.734775 19 H 3.853010 5.594126 5.840326 6.118435 6.221675 20 O 3.433467 4.364698 4.976415 4.481745 5.040130 16 17 18 19 20 16 C 0.000000 17 H 1.090795 0.000000 18 H 1.088761 1.767690 0.000000 19 H 1.088920 1.774483 1.763775 0.000000 20 O 2.391054 3.327302 2.671537 2.661748 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 -1.775223 -2.016030 -0.056638 2 6 0 -1.982996 -1.022650 -0.448864 3 1 0 -1.924883 -1.047139 -1.536889 4 1 0 -2.983735 -0.718372 -0.149824 5 6 0 -0.929208 -0.003393 0.061912 6 6 0 0.475006 -0.487141 -0.338590 7 1 0 0.533825 -0.541825 -1.429793 8 1 0 0.592884 -1.505777 0.039528 9 6 0 1.612049 0.376923 0.194800 10 1 0 1.495744 0.488551 1.275205 11 1 0 1.550202 1.379978 -0.232552 12 6 0 2.979545 -0.217009 -0.116403 13 1 0 3.123398 -0.327191 -1.192966 14 1 0 3.087950 -1.204871 0.334367 15 1 0 3.782627 0.413865 0.264239 16 6 0 -1.260801 1.388693 -0.488401 17 1 0 -1.121200 1.416342 -1.569873 18 1 0 -0.615193 2.141620 -0.039299 19 1 0 -2.293574 1.645381 -0.257672 20 8 0 -1.101800 -0.042134 1.420681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5100756 1.4518492 1.4004313 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 325.0170498067 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 = 325.0047991707 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.57D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000106 -0.000150 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 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) = -311.651125946 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 0.000000681 0.000013048 0.000009754 2 6 -0.000020070 -0.000019245 -0.000022882 3 1 0.000006605 0.000014843 0.000018069 4 1 -0.000001316 0.000004638 0.000000369 5 6 -0.000009676 -0.000003561 0.000130638 6 6 0.000030300 -0.000019492 -0.000006079 7 1 -0.000008508 0.000007132 0.000020231 8 1 0.000011853 0.000009928 0.000002025 9 6 0.000000134 -0.000008823 -0.000004803 10 1 0.000000349 -0.000007386 -0.000014388 11 1 0.000002412 -0.000012496 -0.000000954 12 6 -0.000004180 0.000001250 0.000001181 13 1 -0.000002104 0.000000894 0.000007547 14 1 -0.000005923 0.000011904 -0.000003272 15 1 0.000004502 0.000001969 -0.000002020 16 6 -0.000021083 0.000030097 -0.000031535 17 1 -0.000000012 -0.000010954 0.000016340 18 1 -0.000003579 -0.000008843 0.000007267 19 1 0.000003580 -0.000006272 0.000001057 20 8 0.000016034 0.000001371 -0.000128543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130638 RMS 0.000026456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129756 RMS 0.000015437 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= -6.39D-07 DEPred=-6.52D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00202 0.00240 0.00277 0.00321 0.00389 Eigenvalues --- 0.03516 0.03540 0.04049 0.04764 0.04812 Eigenvalues --- 0.05444 0.05489 0.05524 0.05529 0.05568 Eigenvalues --- 0.05828 0.06185 0.07615 0.08276 0.08605 Eigenvalues --- 0.12127 0.12419 0.15683 0.15822 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16040 Eigenvalues --- 0.16216 0.18175 0.18275 0.22265 0.23874 Eigenvalues --- 0.26672 0.27493 0.28534 0.29164 0.32825 Eigenvalues --- 0.33651 0.33812 0.33860 0.33905 0.33930 Eigenvalues --- 0.33979 0.34053 0.34108 0.34219 0.34300 Eigenvalues --- 0.34358 0.34421 0.35452 0.40998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.25035630D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00990 -0.00161 -0.00166 -0.00663 Iteration 1 RMS(Cart)= 0.00062892 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 -0.00001 0.00000 -0.00001 -0.00001 2.05607 R2 2.05952 -0.00002 0.00000 -0.00004 -0.00004 2.05948 R3 2.05580 0.00000 0.00000 0.00001 0.00001 2.05582 R4 2.93379 0.00000 0.00001 -0.00003 -0.00001 2.93378 R5 2.90688 0.00003 0.00003 0.00007 0.00011 2.90699 R6 2.89733 0.00001 0.00003 0.00005 0.00008 2.89741 R7 2.58937 -0.00013 -0.00002 -0.00035 -0.00037 2.58899 R8 2.06765 -0.00002 0.00000 -0.00005 -0.00005 2.06760 R9 2.06533 -0.00001 0.00000 -0.00001 0.00000 2.06533 R10 2.88081 -0.00002 0.00002 -0.00009 -0.00007 2.88074 R11 2.06427 -0.00001 0.00000 -0.00003 -0.00002 2.06425 R12 2.06368 -0.00001 0.00000 -0.00002 -0.00002 2.06366 R13 2.87813 -0.00001 0.00001 -0.00008 -0.00007 2.87806 R14 2.06303 -0.00001 0.00000 -0.00001 -0.00001 2.06302 R15 2.06215 -0.00001 0.00000 -0.00003 -0.00002 2.06213 R16 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R17 2.06130 -0.00002 0.00000 -0.00004 -0.00004 2.06127 R18 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R19 2.05776 0.00000 0.00000 -0.00001 0.00000 2.05776 A1 1.90624 0.00002 -0.00001 0.00014 0.00012 1.90637 A2 1.90915 0.00000 -0.00001 0.00004 0.00003 1.90918 A3 1.92964 -0.00001 0.00001 -0.00004 -0.00003 1.92961 A4 1.90684 0.00001 -0.00001 0.00002 0.00001 1.90686 A5 1.88285 -0.00002 0.00001 -0.00012 -0.00011 1.88274 A6 1.92872 0.00000 0.00001 -0.00003 -0.00002 1.92870 A7 1.90445 0.00001 0.00000 0.00002 0.00001 1.90447 A8 1.90838 -0.00002 -0.00001 -0.00018 -0.00018 1.90820 A9 1.79486 0.00000 0.00000 0.00005 0.00005 1.79491 A10 1.97090 0.00001 0.00000 0.00001 0.00001 1.97091 A11 1.94365 -0.00001 0.00001 0.00007 0.00008 1.94373 A12 1.93302 0.00000 0.00000 0.00003 0.00003 1.93305 A13 1.90123 -0.00001 0.00001 -0.00009 -0.00008 1.90115 A14 1.87704 0.00001 -0.00001 0.00010 0.00008 1.87713 A15 1.99493 0.00000 0.00003 -0.00005 -0.00002 1.99491 A16 1.86780 0.00000 -0.00002 0.00007 0.00005 1.86785 A17 1.91471 0.00000 0.00000 -0.00002 -0.00002 1.91469 A18 1.90369 -0.00001 -0.00001 0.00000 -0.00001 1.90368 A19 1.90135 -0.00001 0.00000 -0.00002 -0.00002 1.90133 A20 1.91925 0.00000 0.00000 -0.00002 -0.00002 1.91923 A21 1.95753 0.00002 0.00001 0.00002 0.00004 1.95757 A22 1.86205 0.00001 -0.00001 0.00004 0.00003 1.86208 A23 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91509 A24 1.90612 -0.00001 0.00000 -0.00001 -0.00001 1.90611 A25 1.93817 0.00000 0.00000 -0.00001 -0.00001 1.93816 A26 1.93672 -0.00001 0.00000 -0.00005 -0.00005 1.93667 A27 1.94390 0.00001 0.00002 0.00001 0.00003 1.94393 A28 1.87852 0.00000 -0.00001 0.00001 0.00000 1.87852 A29 1.88151 0.00000 -0.00001 0.00000 0.00000 1.88151 A30 1.88235 0.00000 0.00000 0.00003 0.00003 1.88238 A31 1.92965 -0.00001 0.00000 -0.00007 -0.00007 1.92958 A32 1.93007 -0.00001 0.00000 -0.00012 -0.00012 1.92995 A33 1.92101 0.00000 0.00002 -0.00003 -0.00001 1.92100 A34 1.89183 0.00001 0.00000 0.00011 0.00011 1.89193 A35 1.90232 0.00001 -0.00001 0.00007 0.00006 1.90238 A36 1.88808 0.00001 -0.00001 0.00004 0.00003 1.88811 D1 0.99379 0.00000 -0.00004 0.00043 0.00039 0.99418 D2 -3.12593 0.00001 -0.00005 0.00034 0.00029 -3.12564 D3 -1.07130 0.00000 -0.00005 0.00032 0.00026 -1.07103 D4 -1.08958 0.00000 -0.00004 0.00036 0.00033 -1.08925 D5 1.07389 0.00000 -0.00005 0.00027 0.00023 1.07411 D6 3.12852 0.00000 -0.00005 0.00025 0.00020 3.12872 D7 3.11004 0.00000 -0.00004 0.00043 0.00039 3.11043 D8 -1.00968 0.00001 -0.00005 0.00034 0.00029 -1.00939 D9 1.04495 0.00000 -0.00005 0.00032 0.00026 1.04521 D10 1.06797 -0.00001 -0.00005 -0.00076 -0.00081 1.06716 D11 -0.95059 -0.00001 -0.00003 -0.00085 -0.00087 -0.95146 D12 -3.06685 -0.00001 -0.00002 -0.00089 -0.00091 -3.06776 D13 -1.05812 0.00001 -0.00004 -0.00056 -0.00060 -1.05871 D14 -3.07667 0.00000 -0.00001 -0.00064 -0.00066 -3.07733 D15 1.09025 0.00001 -0.00001 -0.00069 -0.00070 1.08955 D16 3.03732 0.00000 -0.00004 -0.00066 -0.00070 3.03662 D17 1.01877 0.00000 -0.00002 -0.00074 -0.00076 1.01800 D18 -1.09749 0.00000 -0.00002 -0.00079 -0.00080 -1.09830 D19 -1.17697 -0.00001 -0.00010 -0.00080 -0.00090 -1.17787 D20 3.01081 -0.00001 -0.00010 -0.00082 -0.00092 3.00989 D21 0.92564 -0.00001 -0.00010 -0.00078 -0.00088 0.92477 D22 0.94690 0.00000 -0.00011 -0.00090 -0.00101 0.94589 D23 -1.14850 0.00000 -0.00011 -0.00091 -0.00102 -1.14953 D24 3.04952 0.00000 -0.00011 -0.00088 -0.00098 3.04853 D25 3.14038 0.00000 -0.00010 -0.00077 -0.00087 3.13951 D26 1.04498 0.00000 -0.00010 -0.00079 -0.00089 1.04409 D27 -1.04019 0.00000 -0.00010 -0.00075 -0.00085 -1.04104 D28 0.92269 0.00001 -0.00011 0.00001 -0.00010 0.92259 D29 -1.11225 0.00001 -0.00009 -0.00002 -0.00011 -1.11236 D30 3.04627 0.00001 -0.00010 -0.00001 -0.00011 3.04616 D31 3.06374 0.00000 -0.00007 -0.00016 -0.00024 3.06351 D32 1.02880 0.00000 -0.00006 -0.00019 -0.00024 1.02856 D33 -1.09586 0.00000 -0.00006 -0.00018 -0.00024 -1.09610 D34 -1.17880 0.00000 -0.00011 -0.00009 -0.00019 -1.17899 D35 3.06944 0.00000 -0.00009 -0.00011 -0.00020 3.06924 D36 0.94478 0.00000 -0.00009 -0.00010 -0.00020 0.94458 D37 1.03748 0.00000 -0.00003 -0.00020 -0.00023 1.03726 D38 -1.05118 0.00000 -0.00002 -0.00018 -0.00019 -1.05137 D39 3.13470 0.00000 -0.00002 -0.00019 -0.00021 3.13449 D40 -3.13001 0.00000 -0.00002 -0.00022 -0.00024 -3.13024 D41 1.06452 0.00000 -0.00001 -0.00020 -0.00020 1.06432 D42 -1.03279 0.00000 -0.00001 -0.00021 -0.00022 -1.03302 D43 -1.09467 0.00000 -0.00004 -0.00018 -0.00022 -1.09489 D44 3.09985 0.00000 -0.00002 -0.00016 -0.00018 3.09967 D45 1.00254 0.00000 -0.00003 -0.00017 -0.00020 1.00234 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-5.470765D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766954 -2.025316 -0.061480 2 6 0 -1.979391 -1.031101 -0.449046 3 1 0 -1.923537 -1.050627 -1.537269 4 1 0 -2.980619 -0.731890 -0.146520 5 6 0 -0.928369 -0.010013 0.063747 6 6 0 0.476807 -0.486415 -0.342361 7 1 0 0.532819 -0.536726 -1.433895 8 1 0 0.600047 -1.505944 0.031615 9 6 0 1.611633 0.380442 0.191108 10 1 0 1.497731 0.487691 1.272201 11 1 0 1.544458 1.384740 -0.232479 12 6 0 2.980745 -0.206607 -0.125818 13 1 0 3.122112 -0.312533 -1.203132 14 1 0 3.094506 -1.195517 0.321285 15 1 0 3.782208 0.426358 0.254779 16 6 0 -1.266930 1.383127 -0.479736 17 1 0 -1.129170 1.416213 -1.561271 18 1 0 -0.623848 2.136739 -0.028171 19 1 0 -2.300434 1.634248 -0.246181 20 8 0 -1.097511 -0.055373 1.422546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088026 0.000000 3 H 1.775526 1.089831 0.000000 4 H 1.775716 1.087891 1.775725 0.000000 5 C 2.186402 1.552490 2.153252 2.185646 0.000000 6 C 2.735246 2.518129 2.740035 3.471657 1.538311 7 H 3.064046 2.743270 2.511666 3.746954 2.157644 8 H 2.425099 2.666460 3.006191 3.667705 2.138901 9 C 4.155276 3.911228 4.187204 4.737093 2.572991 10 H 4.330366 4.166508 4.686642 4.853427 2.755726 11 H 4.756382 4.277932 4.434014 4.996382 2.854463 12 C 5.084533 5.038572 5.172673 5.984497 3.918641 13 H 5.304711 5.206757 5.110284 6.207706 4.254749 14 H 4.946601 5.134674 5.353127 6.110723 4.201817 15 H 6.074860 5.984612 6.160231 6.873020 4.734601 16 C 3.470223 2.517348 2.733619 2.742455 1.533244 17 H 3.807921 2.819444 2.591697 3.169184 2.171433 18 H 4.316307 3.471289 3.758441 3.714486 2.170190 19 H 3.702853 2.692268 3.002918 2.463979 2.163842 20 O 2.555614 2.287491 3.230070 2.542781 1.370037 6 7 8 9 10 6 C 0.000000 7 H 1.094127 0.000000 8 H 1.092925 1.758301 0.000000 9 C 1.524422 2.155382 2.146438 0.000000 10 H 2.144290 3.050153 2.513855 1.092354 0.000000 11 H 2.157122 2.481702 3.052493 1.092041 1.752410 12 C 2.528812 2.795064 2.716759 1.523002 2.153099 13 H 2.787257 2.609205 3.051170 2.169255 3.066960 14 H 2.792060 3.174414 2.530336 2.167834 2.507413 15 H 3.480719 3.786513 3.729576 2.171994 2.501548 16 C 2.560211 2.799169 3.477616 3.121143 3.393293 17 H 2.772165 2.567567 3.750530 3.414038 3.973830 18 H 2.862009 3.234401 3.843258 2.851322 2.985200 19 H 3.495644 3.761796 4.283779 4.131285 4.248074 20 O 2.403991 3.323993 2.630694 3.007629 2.655711 11 12 13 14 15 11 H 0.000000 12 C 2.146318 0.000000 13 H 2.512348 1.091701 0.000000 14 H 3.060561 1.091232 1.761895 0.000000 15 H 2.482627 1.089882 1.762723 1.762906 0.000000 16 C 2.822241 4.549203 4.760489 5.129636 5.191215 17 H 2.985794 4.646017 4.603284 5.310800 5.329117 18 H 2.304082 4.300452 4.627276 5.005218 4.734848 19 H 3.853004 5.594111 5.840352 6.118412 6.221615 20 O 3.434099 4.364914 4.976498 4.481708 5.040575 16 17 18 19 20 16 C 0.000000 17 H 1.090775 0.000000 18 H 1.088760 1.767740 0.000000 19 H 1.088917 1.774503 1.763794 0.000000 20 O 2.390954 3.327120 2.671009 2.662046 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 -1.775796 -2.015791 -0.056838 2 6 0 -1.983086 -1.022363 -0.449182 3 1 0 -1.924444 -1.046749 -1.537160 4 1 0 -2.983858 -0.717730 -0.150586 5 6 0 -0.929194 -0.003458 0.062063 6 6 0 0.475060 -0.487391 -0.338289 7 1 0 0.533740 -0.542575 -1.429447 8 1 0 0.593085 -1.505821 0.040334 9 6 0 1.612060 0.377026 0.194508 10 1 0 1.495754 0.489342 1.274830 11 1 0 1.550168 1.379783 -0.233512 12 6 0 2.979557 -0.217023 -0.116289 13 1 0 3.123323 -0.328113 -1.192766 14 1 0 3.088037 -1.204484 0.335305 15 1 0 3.782631 0.414236 0.263745 16 6 0 -1.260541 1.388745 -0.488222 17 1 0 -1.119794 1.416661 -1.569517 18 1 0 -0.615532 2.141605 -0.038152 19 1 0 -2.293607 1.645129 -0.258478 20 8 0 -1.102105 -0.042339 1.420588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105073 1.4518522 1.4004128 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 325.0223124997 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 = 325.0100610976 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.57D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000032 0.000019 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 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) = -311.651126001 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 -0.000000312 0.000005505 0.000001013 2 6 -0.000025179 -0.000031431 -0.000014307 3 1 0.000002416 0.000003939 0.000006347 4 1 0.000005772 -0.000000393 0.000002381 5 6 0.000010455 0.000013405 0.000041585 6 6 0.000001484 -0.000012091 -0.000007784 7 1 -0.000000937 0.000001281 0.000002630 8 1 -0.000002353 0.000007603 0.000001392 9 6 -0.000002814 0.000006800 0.000003481 10 1 0.000001025 -0.000001794 -0.000004305 11 1 -0.000000318 -0.000004861 0.000000014 12 6 0.000007936 -0.000002153 -0.000002103 13 1 -0.000000068 0.000000827 0.000003620 14 1 0.000000416 0.000003736 -0.000001314 15 1 0.000000813 -0.000001156 -0.000001652 16 6 -0.000001298 0.000016026 -0.000011707 17 1 -0.000001524 -0.000001045 0.000004108 18 1 -0.000003498 -0.000002030 -0.000002989 19 1 0.000005159 -0.000002253 0.000001556 20 8 0.000002825 0.000000087 -0.000021967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041585 RMS 0.000009527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028593 RMS 0.000004660 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= -5.52D-08 DEPred=-5.47D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.85D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00208 0.00263 0.00282 0.00322 0.00390 Eigenvalues --- 0.03526 0.03561 0.03911 0.04721 0.04814 Eigenvalues --- 0.05444 0.05491 0.05525 0.05526 0.05561 Eigenvalues --- 0.05817 0.06189 0.07677 0.08276 0.08604 Eigenvalues --- 0.12123 0.12447 0.15012 0.15827 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16061 Eigenvalues --- 0.16219 0.18227 0.18368 0.22273 0.23659 Eigenvalues --- 0.26020 0.27323 0.28889 0.29546 0.32601 Eigenvalues --- 0.33638 0.33806 0.33885 0.33915 0.33940 Eigenvalues --- 0.33976 0.34042 0.34106 0.34183 0.34269 Eigenvalues --- 0.34420 0.34455 0.34797 0.38376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.39870731D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00894 0.01051 -0.01098 -0.00520 -0.00328 Iteration 1 RMS(Cart)= 0.00011988 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00001 0.00000 -0.00002 -0.00001 2.05606 R2 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R3 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05580 R4 2.93378 0.00003 0.00001 0.00010 0.00010 2.93389 R5 2.90699 0.00001 0.00001 0.00001 0.00003 2.90701 R6 2.89741 0.00001 0.00002 0.00003 0.00006 2.89747 R7 2.58899 -0.00002 -0.00002 -0.00007 -0.00009 2.58890 R8 2.06760 0.00000 0.00000 -0.00002 -0.00001 2.06759 R9 2.06533 -0.00001 0.00001 -0.00002 -0.00002 2.06531 R10 2.88074 0.00001 0.00001 0.00000 0.00001 2.88075 R11 2.06425 0.00000 0.00001 -0.00002 -0.00001 2.06424 R12 2.06366 0.00000 0.00001 -0.00002 -0.00001 2.06364 R13 2.87806 0.00001 0.00000 0.00001 0.00001 2.87807 R14 2.06302 0.00000 0.00000 -0.00002 -0.00001 2.06300 R15 2.06213 0.00000 0.00000 -0.00001 -0.00001 2.06212 R16 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R17 2.06127 0.00000 0.00000 -0.00002 -0.00002 2.06125 R18 2.05746 0.00000 0.00000 -0.00001 -0.00001 2.05745 R19 2.05776 -0.00001 0.00000 -0.00002 -0.00001 2.05774 A1 1.90637 0.00000 -0.00001 0.00005 0.00005 1.90641 A2 1.90918 0.00000 -0.00001 0.00002 0.00001 1.90919 A3 1.92961 0.00000 0.00000 -0.00001 -0.00001 1.92960 A4 1.90686 0.00000 0.00000 0.00003 0.00003 1.90688 A5 1.88274 -0.00001 0.00001 -0.00006 -0.00005 1.88268 A6 1.92870 0.00000 0.00000 -0.00003 -0.00002 1.92868 A7 1.90447 0.00000 -0.00001 -0.00002 -0.00003 1.90444 A8 1.90820 0.00000 0.00000 -0.00002 -0.00002 1.90818 A9 1.79491 0.00000 0.00001 0.00000 0.00001 1.79492 A10 1.97091 0.00000 -0.00001 0.00001 -0.00001 1.97090 A11 1.94373 0.00000 0.00001 0.00000 0.00002 1.94375 A12 1.93305 0.00000 0.00000 0.00002 0.00003 1.93307 A13 1.90115 0.00000 0.00001 -0.00001 0.00000 1.90114 A14 1.87713 0.00000 -0.00001 -0.00001 -0.00002 1.87711 A15 1.99491 0.00000 0.00000 -0.00002 -0.00002 1.99489 A16 1.86785 0.00000 -0.00001 0.00004 0.00004 1.86788 A17 1.91469 0.00000 0.00000 0.00002 0.00002 1.91471 A18 1.90368 0.00000 0.00000 -0.00001 -0.00001 1.90367 A19 1.90133 0.00000 0.00000 -0.00002 -0.00002 1.90131 A20 1.91923 0.00000 0.00000 -0.00001 -0.00001 1.91922 A21 1.95757 0.00001 0.00000 0.00004 0.00004 1.95761 A22 1.86208 0.00000 -0.00001 0.00002 0.00001 1.86209 A23 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A24 1.90611 0.00000 0.00000 -0.00001 0.00000 1.90611 A25 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A26 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A27 1.94393 0.00000 0.00000 0.00001 0.00001 1.94394 A28 1.87852 0.00000 0.00000 0.00001 0.00000 1.87853 A29 1.88151 0.00000 0.00000 -0.00001 -0.00001 1.88150 A30 1.88238 0.00000 0.00000 0.00000 0.00000 1.88238 A31 1.92958 0.00000 0.00000 0.00000 0.00000 1.92958 A32 1.92995 0.00000 -0.00001 0.00001 -0.00001 1.92995 A33 1.92100 0.00000 0.00001 -0.00004 -0.00003 1.92098 A34 1.89193 0.00000 0.00000 0.00002 0.00002 1.89195 A35 1.90238 0.00000 0.00000 0.00002 0.00002 1.90240 A36 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 D1 0.99418 0.00000 -0.00005 -0.00012 -0.00017 0.99402 D2 -3.12564 0.00000 -0.00007 -0.00013 -0.00021 -3.12584 D3 -1.07103 0.00000 -0.00007 -0.00011 -0.00018 -1.07121 D4 -1.08925 0.00000 -0.00005 -0.00014 -0.00019 -1.08944 D5 1.07411 0.00000 -0.00007 -0.00016 -0.00023 1.07389 D6 3.12872 0.00000 -0.00006 -0.00013 -0.00020 3.12852 D7 3.11043 0.00000 -0.00005 -0.00012 -0.00017 3.11025 D8 -1.00939 0.00000 -0.00007 -0.00014 -0.00021 -1.00961 D9 1.04521 0.00000 -0.00007 -0.00012 -0.00019 1.04503 D10 1.06716 0.00000 -0.00004 0.00016 0.00011 1.06727 D11 -0.95146 0.00000 -0.00003 0.00012 0.00008 -0.95138 D12 -3.06776 0.00000 -0.00003 0.00015 0.00012 -3.06764 D13 -1.05871 0.00000 -0.00002 0.00019 0.00016 -1.05855 D14 -3.07733 0.00000 -0.00001 0.00015 0.00013 -3.07720 D15 1.08955 0.00000 -0.00001 0.00018 0.00017 1.08973 D16 3.03662 0.00000 -0.00003 0.00015 0.00012 3.03674 D17 1.01800 0.00000 -0.00002 0.00011 0.00009 1.01809 D18 -1.09830 0.00000 -0.00002 0.00014 0.00013 -1.09817 D19 -1.17787 0.00000 -0.00005 0.00020 0.00015 -1.17773 D20 3.00989 0.00000 -0.00005 0.00017 0.00013 3.01002 D21 0.92477 0.00000 -0.00005 0.00020 0.00015 0.92492 D22 0.94589 0.00000 -0.00007 0.00017 0.00009 0.94598 D23 -1.14953 0.00000 -0.00007 0.00014 0.00007 -1.14945 D24 3.04853 0.00000 -0.00007 0.00016 0.00010 3.04863 D25 3.13951 0.00000 -0.00006 0.00019 0.00013 3.13964 D26 1.04409 0.00000 -0.00006 0.00017 0.00011 1.04420 D27 -1.04104 0.00000 -0.00006 0.00019 0.00013 -1.04090 D28 0.92259 0.00000 -0.00006 0.00012 0.00006 0.92265 D29 -1.11236 0.00000 -0.00005 0.00011 0.00007 -1.11230 D30 3.04616 0.00000 -0.00005 0.00010 0.00005 3.04622 D31 3.06351 0.00000 -0.00004 0.00010 0.00006 3.06357 D32 1.02856 0.00000 -0.00003 0.00009 0.00006 1.02862 D33 -1.09610 0.00000 -0.00004 0.00009 0.00005 -1.09605 D34 -1.17899 0.00000 -0.00005 0.00016 0.00011 -1.17889 D35 3.06924 0.00000 -0.00004 0.00015 0.00011 3.06935 D36 0.94458 0.00000 -0.00004 0.00014 0.00010 0.94468 D37 1.03726 0.00000 -0.00003 0.00004 0.00001 1.03727 D38 -1.05137 0.00000 -0.00002 0.00003 0.00001 -1.05136 D39 3.13449 0.00000 -0.00003 0.00004 0.00001 3.13449 D40 -3.13024 0.00000 -0.00002 0.00002 0.00000 -3.13024 D41 1.06432 0.00000 -0.00002 0.00002 0.00000 1.06432 D42 -1.03302 0.00000 -0.00002 0.00002 0.00000 -1.03302 D43 -1.09489 0.00000 -0.00003 0.00003 0.00001 -1.09488 D44 3.09967 0.00000 -0.00003 0.00003 0.00000 3.09967 D45 1.00234 0.00000 -0.00003 0.00003 0.00000 1.00234 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.641240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5525 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5383 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.37 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0908 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0888 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0889 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.2267 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.388 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5583 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2548 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.8728 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5065 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1179 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.3319 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.8405 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.9245 -DE/DX = 0.0 ! ! A11 A(6,5,20) 111.3676 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.7555 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.9276 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5515 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.2999 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0197 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7038 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0728 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.9382 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.9637 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.1604 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6892 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7264 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2121 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0485 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9632 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.379 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6315 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8023 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8525 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.5568 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.5782 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0654 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3998 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9983 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.1807 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9625 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -179.0858 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -61.3656 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4095 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.5422 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 179.2624 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.2143 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.834 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.8862 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.1435 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -54.5146 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -175.7697 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -60.6599 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -176.318 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 62.4269 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 173.9854 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 58.3273 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -62.9278 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.4872 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 172.4543 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.9853 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 54.1956 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -65.8629 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 174.6681 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 179.8805 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.822 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.6469 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 52.8602 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -63.7338 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 174.5322 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 175.5261 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 58.9321 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -62.8019 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -67.5513 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 175.8547 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 54.1207 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 59.4304 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -60.239 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 179.5928 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -179.3498 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 60.9808 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -59.1874 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -62.7325 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 177.5981 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 57.4299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766954 -2.025316 -0.061480 2 6 0 -1.979391 -1.031101 -0.449046 3 1 0 -1.923537 -1.050627 -1.537269 4 1 0 -2.980619 -0.731890 -0.146520 5 6 0 -0.928369 -0.010013 0.063747 6 6 0 0.476807 -0.486415 -0.342361 7 1 0 0.532819 -0.536726 -1.433895 8 1 0 0.600047 -1.505944 0.031615 9 6 0 1.611633 0.380442 0.191108 10 1 0 1.497731 0.487691 1.272201 11 1 0 1.544458 1.384740 -0.232479 12 6 0 2.980745 -0.206607 -0.125818 13 1 0 3.122112 -0.312533 -1.203132 14 1 0 3.094506 -1.195517 0.321285 15 1 0 3.782208 0.426358 0.254779 16 6 0 -1.266930 1.383127 -0.479736 17 1 0 -1.129170 1.416213 -1.561271 18 1 0 -0.623848 2.136739 -0.028171 19 1 0 -2.300434 1.634248 -0.246181 20 8 0 -1.097511 -0.055373 1.422546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088026 0.000000 3 H 1.775526 1.089831 0.000000 4 H 1.775716 1.087891 1.775725 0.000000 5 C 2.186402 1.552490 2.153252 2.185646 0.000000 6 C 2.735246 2.518129 2.740035 3.471657 1.538311 7 H 3.064046 2.743270 2.511666 3.746954 2.157644 8 H 2.425099 2.666460 3.006191 3.667705 2.138901 9 C 4.155276 3.911228 4.187204 4.737093 2.572991 10 H 4.330366 4.166508 4.686642 4.853427 2.755726 11 H 4.756382 4.277932 4.434014 4.996382 2.854463 12 C 5.084533 5.038572 5.172673 5.984497 3.918641 13 H 5.304711 5.206757 5.110284 6.207706 4.254749 14 H 4.946601 5.134674 5.353127 6.110723 4.201817 15 H 6.074860 5.984612 6.160231 6.873020 4.734601 16 C 3.470223 2.517348 2.733619 2.742455 1.533244 17 H 3.807921 2.819444 2.591697 3.169184 2.171433 18 H 4.316307 3.471289 3.758441 3.714486 2.170190 19 H 3.702853 2.692268 3.002918 2.463979 2.163842 20 O 2.555614 2.287491 3.230070 2.542781 1.370037 6 7 8 9 10 6 C 0.000000 7 H 1.094127 0.000000 8 H 1.092925 1.758301 0.000000 9 C 1.524422 2.155382 2.146438 0.000000 10 H 2.144290 3.050153 2.513855 1.092354 0.000000 11 H 2.157122 2.481702 3.052493 1.092041 1.752410 12 C 2.528812 2.795064 2.716759 1.523002 2.153099 13 H 2.787257 2.609205 3.051170 2.169255 3.066960 14 H 2.792060 3.174414 2.530336 2.167834 2.507413 15 H 3.480719 3.786513 3.729576 2.171994 2.501548 16 C 2.560211 2.799169 3.477616 3.121143 3.393293 17 H 2.772165 2.567567 3.750530 3.414038 3.973830 18 H 2.862009 3.234401 3.843258 2.851322 2.985200 19 H 3.495644 3.761796 4.283779 4.131285 4.248074 20 O 2.403991 3.323993 2.630694 3.007629 2.655711 11 12 13 14 15 11 H 0.000000 12 C 2.146318 0.000000 13 H 2.512348 1.091701 0.000000 14 H 3.060561 1.091232 1.761895 0.000000 15 H 2.482627 1.089882 1.762723 1.762906 0.000000 16 C 2.822241 4.549203 4.760489 5.129636 5.191215 17 H 2.985794 4.646017 4.603284 5.310800 5.329117 18 H 2.304082 4.300452 4.627276 5.005218 4.734848 19 H 3.853004 5.594111 5.840352 6.118412 6.221615 20 O 3.434099 4.364914 4.976498 4.481708 5.040575 16 17 18 19 20 16 C 0.000000 17 H 1.090775 0.000000 18 H 1.088760 1.767740 0.000000 19 H 1.088917 1.774503 1.763794 0.000000 20 O 2.390954 3.327120 2.671009 2.662046 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 -1.775796 -2.015791 -0.056838 2 6 0 -1.983086 -1.022363 -0.449182 3 1 0 -1.924444 -1.046749 -1.537160 4 1 0 -2.983858 -0.717730 -0.150586 5 6 0 -0.929194 -0.003458 0.062063 6 6 0 0.475060 -0.487391 -0.338289 7 1 0 0.533740 -0.542575 -1.429447 8 1 0 0.593085 -1.505821 0.040334 9 6 0 1.612060 0.377026 0.194508 10 1 0 1.495754 0.489342 1.274830 11 1 0 1.550168 1.379783 -0.233512 12 6 0 2.979557 -0.217023 -0.116289 13 1 0 3.123323 -0.328113 -1.192766 14 1 0 3.088037 -1.204484 0.335305 15 1 0 3.782631 0.414236 0.263745 16 6 0 -1.260541 1.388745 -0.488222 17 1 0 -1.119794 1.416661 -1.569517 18 1 0 -0.615532 2.141605 -0.038152 19 1 0 -2.293607 1.645129 -0.258478 20 8 0 -1.102105 -0.042339 1.420588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105073 1.4518522 1.4004128 ********************************************************************** 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 -- -19.28665 -10.34949 -10.29388 -10.28178 -10.28004 Alpha occ. eigenvalues -- -10.27809 -10.27195 -1.13319 -0.90394 -0.86354 Alpha occ. eigenvalues -- -0.80093 -0.78403 -0.69268 -0.63776 -0.56898 Alpha occ. eigenvalues -- -0.56562 -0.54839 -0.53863 -0.49773 -0.49168 Alpha occ. eigenvalues -- -0.48391 -0.46623 -0.45943 -0.45372 -0.43243 Alpha occ. eigenvalues -- -0.42376 -0.41055 -0.38306 -0.35986 Alpha virt. eigenvalues -- 0.02997 0.03488 0.03819 0.04260 0.05337 Alpha virt. eigenvalues -- 0.05446 0.05773 0.06120 0.06722 0.07553 Alpha virt. eigenvalues -- 0.07961 0.08290 0.09582 0.09959 0.11020 Alpha virt. eigenvalues -- 0.11442 0.11895 0.12246 0.12525 0.12998 Alpha virt. eigenvalues -- 0.13318 0.14081 0.14138 0.14631 0.14764 Alpha virt. eigenvalues -- 0.15208 0.15635 0.16000 0.16076 0.17213 Alpha virt. eigenvalues -- 0.18184 0.18296 0.18894 0.20071 0.20390 Alpha virt. eigenvalues -- 0.20719 0.21331 0.22454 0.23338 0.23585 Alpha virt. eigenvalues -- 0.24251 0.24419 0.24950 0.25047 0.25937 Alpha virt. eigenvalues -- 0.26072 0.27186 0.27404 0.28268 0.29149 Alpha virt. eigenvalues -- 0.29462 0.29715 0.30059 0.30864 0.31766 Alpha virt. eigenvalues -- 0.32212 0.32684 0.33057 0.33963 0.34253 Alpha virt. eigenvalues -- 0.34649 0.35306 0.35577 0.35943 0.36258 Alpha virt. eigenvalues -- 0.36801 0.37563 0.37912 0.38208 0.38309 Alpha virt. eigenvalues -- 0.38806 0.39134 0.39427 0.39986 0.40280 Alpha virt. eigenvalues -- 0.40840 0.41083 0.41279 0.42229 0.42461 Alpha virt. eigenvalues -- 0.42774 0.42976 0.43544 0.44198 0.44494 Alpha virt. eigenvalues -- 0.44912 0.45578 0.45678 0.46390 0.46673 Alpha virt. eigenvalues -- 0.47748 0.48314 0.48433 0.49213 0.49569 Alpha virt. eigenvalues -- 0.49866 0.50155 0.50774 0.52227 0.52672 Alpha virt. eigenvalues -- 0.53139 0.53484 0.53938 0.55222 0.55298 Alpha virt. eigenvalues -- 0.55869 0.56137 0.56729 0.57904 0.58723 Alpha virt. eigenvalues -- 0.58744 0.59309 0.59939 0.61118 0.61451 Alpha virt. eigenvalues -- 0.61707 0.62218 0.63418 0.63831 0.64231 Alpha virt. eigenvalues -- 0.64869 0.66153 0.67001 0.67746 0.68247 Alpha virt. eigenvalues -- 0.69427 0.69616 0.70457 0.71204 0.72513 Alpha virt. eigenvalues -- 0.72852 0.73858 0.74117 0.74630 0.75389 Alpha virt. eigenvalues -- 0.76022 0.77188 0.77738 0.78352 0.79020 Alpha virt. eigenvalues -- 0.79906 0.80180 0.80605 0.81133 0.81939 Alpha virt. eigenvalues -- 0.82442 0.83028 0.83374 0.84118 0.85224 Alpha virt. eigenvalues -- 0.85361 0.86747 0.87077 0.87379 0.88373 Alpha virt. eigenvalues -- 0.88619 0.89232 0.89689 0.89896 0.90059 Alpha virt. eigenvalues -- 0.91585 0.92646 0.92930 0.93482 0.94259 Alpha virt. eigenvalues -- 0.95264 0.95611 0.96303 0.96878 0.97535 Alpha virt. eigenvalues -- 0.98584 0.98924 0.99267 1.00106 1.01070 Alpha virt. eigenvalues -- 1.01819 1.02155 1.03096 1.04281 1.04944 Alpha virt. eigenvalues -- 1.05598 1.06654 1.06962 1.07982 1.08582 Alpha virt. eigenvalues -- 1.09447 1.10141 1.10362 1.10665 1.11357 Alpha virt. eigenvalues -- 1.11730 1.12540 1.12878 1.13687 1.14058 Alpha virt. eigenvalues -- 1.14920 1.15457 1.16329 1.16666 1.17664 Alpha virt. eigenvalues -- 1.18652 1.19691 1.20233 1.20272 1.20807 Alpha virt. eigenvalues -- 1.21837 1.22868 1.23393 1.24675 1.25784 Alpha virt. eigenvalues -- 1.26579 1.28145 1.28861 1.29045 1.30052 Alpha virt. eigenvalues -- 1.30510 1.31893 1.33081 1.33837 1.34408 Alpha virt. eigenvalues -- 1.34959 1.35783 1.36185 1.37157 1.38464 Alpha virt. eigenvalues -- 1.39167 1.39438 1.40688 1.41621 1.42533 Alpha virt. eigenvalues -- 1.43332 1.44129 1.44901 1.46216 1.46475 Alpha virt. eigenvalues -- 1.47289 1.47724 1.48783 1.50152 1.50259 Alpha virt. eigenvalues -- 1.51203 1.51603 1.52439 1.53563 1.54061 Alpha virt. eigenvalues -- 1.54561 1.55624 1.56235 1.57034 1.57784 Alpha virt. eigenvalues -- 1.57928 1.59309 1.59954 1.60733 1.60883 Alpha virt. eigenvalues -- 1.61511 1.62057 1.62877 1.63249 1.63355 Alpha virt. eigenvalues -- 1.64957 1.65344 1.66047 1.66195 1.66965 Alpha virt. eigenvalues -- 1.67896 1.68822 1.69721 1.69971 1.70220 Alpha virt. eigenvalues -- 1.72415 1.73084 1.73700 1.74442 1.75142 Alpha virt. eigenvalues -- 1.75376 1.76502 1.78235 1.78634 1.78767 Alpha virt. eigenvalues -- 1.79123 1.80542 1.81143 1.81735 1.83008 Alpha virt. eigenvalues -- 1.83217 1.85009 1.85890 1.86854 1.87818 Alpha virt. eigenvalues -- 1.89250 1.89439 1.92030 1.92548 1.93598 Alpha virt. eigenvalues -- 1.93878 1.95320 1.95880 1.96079 1.97259 Alpha virt. eigenvalues -- 1.99353 2.00315 2.01294 2.01532 2.03019 Alpha virt. eigenvalues -- 2.03774 2.04596 2.05548 2.07917 2.09073 Alpha virt. eigenvalues -- 2.09342 2.10169 2.11746 2.12062 2.13414 Alpha virt. eigenvalues -- 2.13769 2.14626 2.15598 2.16720 2.18038 Alpha virt. eigenvalues -- 2.19280 2.21040 2.21564 2.22832 2.24008 Alpha virt. eigenvalues -- 2.25415 2.25538 2.28195 2.29370 2.31010 Alpha virt. eigenvalues -- 2.33733 2.34001 2.34746 2.35988 2.37209 Alpha virt. eigenvalues -- 2.37345 2.38903 2.39786 2.42573 2.44754 Alpha virt. eigenvalues -- 2.48209 2.48792 2.53366 2.54024 2.55615 Alpha virt. eigenvalues -- 2.57952 2.59390 2.61109 2.66498 2.66871 Alpha virt. eigenvalues -- 2.67887 2.71625 2.72300 2.77419 2.80117 Alpha virt. eigenvalues -- 2.83379 2.87907 2.91835 2.94019 2.96287 Alpha virt. eigenvalues -- 3.02065 3.04521 3.06715 3.08937 3.09666 Alpha virt. eigenvalues -- 3.15126 3.17929 3.21595 3.22429 3.24457 Alpha virt. eigenvalues -- 3.26018 3.27506 3.28472 3.30841 3.31869 Alpha virt. eigenvalues -- 3.32771 3.34029 3.34817 3.36805 3.37744 Alpha virt. eigenvalues -- 3.38592 3.42207 3.42969 3.43985 3.44692 Alpha virt. eigenvalues -- 3.45747 3.47244 3.48092 3.49153 3.50125 Alpha virt. eigenvalues -- 3.51122 3.52383 3.54018 3.54374 3.54865 Alpha virt. eigenvalues -- 3.55996 3.56302 3.57469 3.59355 3.60012 Alpha virt. eigenvalues -- 3.61253 3.62724 3.63156 3.64717 3.65549 Alpha virt. eigenvalues -- 3.66233 3.68132 3.68756 3.69659 3.71162 Alpha virt. eigenvalues -- 3.72667 3.73780 3.73859 3.74095 3.75369 Alpha virt. eigenvalues -- 3.75640 3.77936 3.78697 3.79089 3.80447 Alpha virt. eigenvalues -- 3.81906 3.83583 3.83834 3.85516 3.87707 Alpha virt. eigenvalues -- 3.89763 3.90312 3.92055 3.93619 3.94777 Alpha virt. eigenvalues -- 3.96015 3.96815 3.98136 3.99034 4.00518 Alpha virt. eigenvalues -- 4.01085 4.03450 4.04205 4.04503 4.05105 Alpha virt. eigenvalues -- 4.05157 4.07308 4.09757 4.10976 4.11667 Alpha virt. eigenvalues -- 4.13690 4.14196 4.15309 4.16389 4.17881 Alpha virt. eigenvalues -- 4.18582 4.19906 4.23410 4.24948 4.25433 Alpha virt. eigenvalues -- 4.27447 4.29924 4.31348 4.32674 4.34996 Alpha virt. eigenvalues -- 4.37529 4.39782 4.41216 4.41993 4.43212 Alpha virt. eigenvalues -- 4.44132 4.44373 4.46276 4.48252 4.49939 Alpha virt. eigenvalues -- 4.50641 4.51238 4.54195 4.55517 4.57218 Alpha virt. eigenvalues -- 4.57361 4.60031 4.61215 4.61592 4.62296 Alpha virt. eigenvalues -- 4.62846 4.63898 4.65721 4.68751 4.69813 Alpha virt. eigenvalues -- 4.72058 4.72448 4.73846 4.76461 4.77370 Alpha virt. eigenvalues -- 4.78712 4.81581 4.83351 4.85566 4.86112 Alpha virt. eigenvalues -- 4.87699 4.89767 4.90869 4.93467 4.94893 Alpha virt. eigenvalues -- 4.96878 4.98729 4.99214 5.01108 5.02126 Alpha virt. eigenvalues -- 5.04275 5.05492 5.06924 5.08030 5.08442 Alpha virt. eigenvalues -- 5.08963 5.11473 5.13542 5.15209 5.17298 Alpha virt. eigenvalues -- 5.18061 5.19330 5.19629 5.21766 5.23014 Alpha virt. eigenvalues -- 5.24022 5.25882 5.27357 5.29458 5.30349 Alpha virt. eigenvalues -- 5.32186 5.32581 5.35192 5.37212 5.38764 Alpha virt. eigenvalues -- 5.41025 5.42336 5.45677 5.46517 5.47182 Alpha virt. eigenvalues -- 5.49049 5.52173 5.53374 5.54507 5.57338 Alpha virt. eigenvalues -- 5.58225 5.61285 5.62694 5.63824 5.70646 Alpha virt. eigenvalues -- 5.71070 5.75433 5.81810 5.85020 5.85563 Alpha virt. eigenvalues -- 5.86846 5.88644 5.91598 5.93404 5.94788 Alpha virt. eigenvalues -- 5.97345 5.98559 6.00670 6.01682 6.02998 Alpha virt. eigenvalues -- 6.06727 6.09226 6.10308 6.29196 6.34557 Alpha virt. eigenvalues -- 6.39782 6.45608 6.48752 6.52698 6.55786 Alpha virt. eigenvalues -- 6.58126 6.60234 6.60676 6.69672 6.73720 Alpha virt. eigenvalues -- 6.76138 6.80028 6.80907 6.84778 7.10942 Alpha virt. eigenvalues -- 7.13699 7.17789 7.53590 7.54227 7.56749 Alpha virt. eigenvalues -- 15.31423 17.12646 17.43816 17.58137 17.76204 Alpha virt. eigenvalues -- 18.09040 19.20285 Beta occ. eigenvalues -- -19.26695 -10.34993 -10.29182 -10.28150 -10.28000 Beta occ. eigenvalues -- -10.27767 -10.27195 -1.08221 -0.89649 -0.85496 Beta occ. eigenvalues -- -0.79635 -0.78276 -0.69153 -0.62716 -0.56365 Beta occ. eigenvalues -- -0.55597 -0.53432 -0.52423 -0.49402 -0.48669 Beta occ. eigenvalues -- -0.47868 -0.45945 -0.44923 -0.44565 -0.42497 Beta occ. eigenvalues -- -0.41113 -0.40630 -0.34173 Beta virt. eigenvalues -- -0.05694 0.03035 0.03555 0.03853 0.04272 Beta virt. eigenvalues -- 0.05370 0.05472 0.05812 0.06125 0.06755 Beta virt. eigenvalues -- 0.07583 0.07989 0.08306 0.09608 0.09988 Beta virt. eigenvalues -- 0.11115 0.11459 0.11898 0.12258 0.12559 Beta virt. eigenvalues -- 0.13052 0.13394 0.14132 0.14222 0.14677 Beta virt. eigenvalues -- 0.14805 0.15290 0.15655 0.16024 0.16103 Beta virt. eigenvalues -- 0.17293 0.18217 0.18336 0.18961 0.20117 Beta virt. eigenvalues -- 0.20427 0.20755 0.21362 0.22472 0.23405 Beta virt. eigenvalues -- 0.23646 0.24433 0.24477 0.25024 0.25236 Beta virt. eigenvalues -- 0.25915 0.26207 0.27270 0.27542 0.28284 Beta virt. eigenvalues -- 0.29275 0.29554 0.29994 0.30221 0.30941 Beta virt. eigenvalues -- 0.31927 0.32249 0.32727 0.33092 0.34003 Beta virt. eigenvalues -- 0.34317 0.34701 0.35332 0.35626 0.36051 Beta virt. eigenvalues -- 0.36286 0.36841 0.37605 0.37973 0.38343 Beta virt. eigenvalues -- 0.38390 0.38845 0.39169 0.39500 0.40016 Beta virt. eigenvalues -- 0.40408 0.41002 0.41121 0.41314 0.42262 Beta virt. eigenvalues -- 0.42489 0.42957 0.43183 0.43569 0.44333 Beta virt. eigenvalues -- 0.44578 0.44936 0.45600 0.45794 0.46451 Beta virt. eigenvalues -- 0.46685 0.47766 0.48359 0.48582 0.49232 Beta virt. eigenvalues -- 0.49632 0.49941 0.50175 0.50851 0.52277 Beta virt. eigenvalues -- 0.52713 0.53195 0.53520 0.54009 0.55291 Beta virt. eigenvalues -- 0.55300 0.55931 0.56147 0.56782 0.57939 Beta virt. eigenvalues -- 0.58758 0.58889 0.59348 0.60001 0.61176 Beta virt. eigenvalues -- 0.61507 0.61742 0.62385 0.63499 0.63937 Beta virt. eigenvalues -- 0.64294 0.64952 0.66247 0.67096 0.67879 Beta virt. eigenvalues -- 0.68346 0.69527 0.69690 0.70578 0.71675 Beta virt. eigenvalues -- 0.72570 0.72944 0.73999 0.74177 0.74815 Beta virt. eigenvalues -- 0.75487 0.76179 0.77216 0.77766 0.78461 Beta virt. eigenvalues -- 0.79076 0.79936 0.80258 0.80668 0.81243 Beta virt. eigenvalues -- 0.82000 0.82537 0.83043 0.83425 0.84143 Beta virt. eigenvalues -- 0.85261 0.85392 0.86785 0.87099 0.87394 Beta virt. eigenvalues -- 0.88395 0.88654 0.89304 0.89728 0.89914 Beta virt. eigenvalues -- 0.90087 0.91613 0.92693 0.92993 0.93568 Beta virt. eigenvalues -- 0.94295 0.95371 0.95722 0.96464 0.96918 Beta virt. eigenvalues -- 0.97591 0.98709 0.98945 0.99371 1.00269 Beta virt. eigenvalues -- 1.01106 1.01864 1.02299 1.03151 1.04312 Beta virt. eigenvalues -- 1.05063 1.05608 1.06655 1.07030 1.08028 Beta virt. eigenvalues -- 1.08680 1.09452 1.10169 1.10381 1.10770 Beta virt. eigenvalues -- 1.11429 1.11796 1.12626 1.12943 1.13679 Beta virt. eigenvalues -- 1.14193 1.15023 1.15469 1.16486 1.16794 Beta virt. eigenvalues -- 1.17724 1.18742 1.19741 1.20252 1.20366 Beta virt. eigenvalues -- 1.20895 1.21878 1.23037 1.23409 1.24695 Beta virt. eigenvalues -- 1.25902 1.26594 1.28176 1.29017 1.29096 Beta virt. eigenvalues -- 1.30123 1.30542 1.31931 1.33100 1.33924 Beta virt. eigenvalues -- 1.34568 1.35072 1.35840 1.36297 1.37213 Beta virt. eigenvalues -- 1.38598 1.39447 1.39480 1.40734 1.41698 Beta virt. eigenvalues -- 1.42925 1.43625 1.44309 1.44978 1.46265 Beta virt. eigenvalues -- 1.46577 1.47360 1.47852 1.48875 1.50303 Beta virt. eigenvalues -- 1.50587 1.51350 1.51683 1.52523 1.53713 Beta virt. eigenvalues -- 1.54131 1.54641 1.55689 1.56250 1.57074 Beta virt. eigenvalues -- 1.57814 1.57966 1.59368 1.60001 1.60779 Beta virt. eigenvalues -- 1.60941 1.61544 1.62229 1.62943 1.63290 Beta virt. eigenvalues -- 1.63388 1.65071 1.65409 1.66099 1.66330 Beta virt. eigenvalues -- 1.67017 1.67972 1.68878 1.69748 1.70045 Beta virt. eigenvalues -- 1.70290 1.72449 1.73213 1.73771 1.74558 Beta virt. eigenvalues -- 1.75250 1.75486 1.76569 1.78339 1.78750 Beta virt. eigenvalues -- 1.78825 1.79263 1.80640 1.81190 1.81781 Beta virt. eigenvalues -- 1.83075 1.83281 1.85078 1.85937 1.86919 Beta virt. eigenvalues -- 1.87953 1.89341 1.89519 1.92167 1.92631 Beta virt. eigenvalues -- 1.93726 1.94212 1.95428 1.95983 1.96393 Beta virt. eigenvalues -- 1.97366 1.99587 2.00481 2.01479 2.01770 Beta virt. eigenvalues -- 2.03176 2.03901 2.04719 2.05636 2.08172 Beta virt. eigenvalues -- 2.09220 2.09415 2.10321 2.11806 2.12290 Beta virt. eigenvalues -- 2.13869 2.13988 2.14850 2.15710 2.16873 Beta virt. eigenvalues -- 2.18322 2.19404 2.21159 2.21666 2.23001 Beta virt. eigenvalues -- 2.24156 2.25541 2.25635 2.28695 2.29615 Beta virt. eigenvalues -- 2.31354 2.33884 2.34523 2.34878 2.36251 Beta virt. eigenvalues -- 2.37265 2.37525 2.39188 2.40232 2.42729 Beta virt. eigenvalues -- 2.45074 2.48477 2.48959 2.53866 2.54196 Beta virt. eigenvalues -- 2.56198 2.58790 2.59803 2.61263 2.67365 Beta virt. eigenvalues -- 2.68258 2.68875 2.72184 2.72643 2.77856 Beta virt. eigenvalues -- 2.80853 2.83502 2.88713 2.92562 2.95009 Beta virt. eigenvalues -- 2.97447 3.02371 3.04942 3.07406 3.09190 Beta virt. eigenvalues -- 3.10112 3.15438 3.18234 3.21722 3.22531 Beta virt. eigenvalues -- 3.24503 3.26121 3.27596 3.28579 3.31084 Beta virt. eigenvalues -- 3.32023 3.33030 3.34185 3.35027 3.36869 Beta virt. eigenvalues -- 3.37905 3.38733 3.42302 3.43105 3.44115 Beta virt. eigenvalues -- 3.44730 3.45839 3.47365 3.48176 3.49253 Beta virt. eigenvalues -- 3.50211 3.51226 3.52461 3.54147 3.54479 Beta virt. eigenvalues -- 3.54961 3.56128 3.56503 3.57557 3.59447 Beta virt. eigenvalues -- 3.60174 3.61423 3.62849 3.63228 3.64859 Beta virt. eigenvalues -- 3.65672 3.66303 3.68219 3.68912 3.69780 Beta virt. eigenvalues -- 3.71251 3.72825 3.73898 3.74119 3.74185 Beta virt. eigenvalues -- 3.75533 3.75803 3.78023 3.78756 3.79204 Beta virt. eigenvalues -- 3.80555 3.82090 3.83634 3.83921 3.85704 Beta virt. eigenvalues -- 3.87870 3.89900 3.90457 3.92163 3.93775 Beta virt. eigenvalues -- 3.94919 3.96175 3.97011 3.98294 3.99208 Beta virt. eigenvalues -- 4.00725 4.01193 4.03587 4.04260 4.04600 Beta virt. eigenvalues -- 4.05221 4.05304 4.07427 4.09923 4.11140 Beta virt. eigenvalues -- 4.11751 4.13828 4.14309 4.15443 4.16480 Beta virt. eigenvalues -- 4.18068 4.18803 4.20045 4.23683 4.25077 Beta virt. eigenvalues -- 4.25553 4.27736 4.30225 4.31480 4.33188 Beta virt. eigenvalues -- 4.35178 4.37659 4.40098 4.41305 4.42353 Beta virt. eigenvalues -- 4.43426 4.44361 4.44787 4.46361 4.48489 Beta virt. eigenvalues -- 4.49995 4.50732 4.51385 4.54317 4.55606 Beta virt. eigenvalues -- 4.57283 4.57518 4.60200 4.61274 4.61714 Beta virt. eigenvalues -- 4.62359 4.62973 4.64148 4.65854 4.68812 Beta virt. eigenvalues -- 4.69926 4.72119 4.72578 4.73934 4.76569 Beta virt. eigenvalues -- 4.77493 4.78819 4.81650 4.83458 4.85746 Beta virt. eigenvalues -- 4.86318 4.87917 4.90146 4.91038 4.93669 Beta virt. eigenvalues -- 4.95169 4.97209 4.98824 4.99825 5.01185 Beta virt. eigenvalues -- 5.02850 5.04349 5.05758 5.07096 5.08159 Beta virt. eigenvalues -- 5.08590 5.09049 5.11792 5.13619 5.15317 Beta virt. eigenvalues -- 5.17449 5.18215 5.19492 5.19805 5.21963 Beta virt. eigenvalues -- 5.23139 5.24082 5.26038 5.27797 5.29722 Beta virt. eigenvalues -- 5.30721 5.32378 5.33090 5.35458 5.37621 Beta virt. eigenvalues -- 5.39011 5.41120 5.42446 5.45785 5.46637 Beta virt. eigenvalues -- 5.47279 5.49135 5.52480 5.53474 5.54744 Beta virt. eigenvalues -- 5.57472 5.58534 5.61399 5.62770 5.63903 Beta virt. eigenvalues -- 5.70721 5.71164 5.75479 5.81948 5.85164 Beta virt. eigenvalues -- 5.85675 5.86913 5.88746 5.91789 5.93466 Beta virt. eigenvalues -- 5.94954 5.97454 5.98686 6.00828 6.01982 Beta virt. eigenvalues -- 6.04453 6.07367 6.09559 6.10551 6.29326 Beta virt. eigenvalues -- 6.35765 6.45237 6.48784 6.50449 6.53323 Beta virt. eigenvalues -- 6.55948 6.58309 6.60425 6.60869 6.70552 Beta virt. eigenvalues -- 6.74964 6.79443 6.83612 6.84288 6.87242 Beta virt. eigenvalues -- 7.17675 7.19785 7.21820 7.56171 7.58768 Beta virt. eigenvalues -- 7.61479 15.34479 17.12700 17.43958 17.58176 Beta virt. eigenvalues -- 17.76422 18.09073 19.20393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393410 0.501020 0.002624 -0.003935 -0.102095 -0.011552 2 C 0.501020 6.579912 0.400062 0.419880 -0.449351 0.060454 3 H 0.002624 0.400062 0.361628 -0.005008 -0.026105 0.000773 4 H -0.003935 0.419880 -0.005008 0.385635 -0.017973 0.000721 5 C -0.102095 -0.449351 -0.026105 -0.017973 5.930744 -0.239246 6 C -0.011552 0.060454 0.000773 0.000721 -0.239246 6.007586 7 H 0.004258 0.009278 -0.010391 0.002991 0.012360 0.307357 8 H -0.038204 -0.126989 -0.002643 -0.007075 -0.063807 0.439817 9 C 0.003411 -0.011799 0.001282 0.001883 -0.013170 0.072606 10 H 0.002025 0.012622 0.000519 0.000146 -0.004027 0.003967 11 H 0.000148 -0.001421 0.001185 -0.000034 0.018293 -0.020153 12 C -0.000959 -0.012206 0.000024 -0.000405 -0.041551 0.019707 13 H -0.000087 -0.000619 0.000088 -0.000093 0.005888 -0.010297 14 H 0.000088 -0.000951 -0.000108 0.000062 0.007033 -0.011836 15 H -0.000084 0.001024 0.000125 0.000018 -0.009793 0.005264 16 C -0.001364 -0.081982 -0.016379 -0.032888 -0.176549 -0.168479 17 H -0.003231 -0.029460 -0.001019 -0.001487 0.059633 0.006740 18 H 0.000924 0.003659 -0.000578 -0.003123 -0.109963 -0.060842 19 H -0.001550 -0.033359 -0.004042 -0.009827 -0.072844 0.007008 20 O 0.027272 0.081931 -0.001015 0.005705 -0.880394 0.190515 7 8 9 10 11 12 1 H 0.004258 -0.038204 0.003411 0.002025 0.000148 -0.000959 2 C 0.009278 -0.126989 -0.011799 0.012622 -0.001421 -0.012206 3 H -0.010391 -0.002643 0.001282 0.000519 0.001185 0.000024 4 H 0.002991 -0.007075 0.001883 0.000146 -0.000034 -0.000405 5 C 0.012360 -0.063807 -0.013170 -0.004027 0.018293 -0.041551 6 C 0.307357 0.439817 0.072606 0.003967 -0.020153 0.019707 7 H 0.498991 -0.043594 -0.010526 0.010526 -0.026157 -0.015411 8 H -0.043594 0.533757 -0.089629 -0.028944 0.008257 0.012165 9 C -0.010526 -0.089629 5.711779 0.442256 0.388689 -0.060829 10 H 0.010526 -0.028944 0.442256 0.374572 -0.022255 -0.030300 11 H -0.026157 0.008257 0.388689 -0.022255 0.432898 -0.016999 12 C -0.015411 0.012165 -0.060829 -0.030300 -0.016999 6.006664 13 H -0.003907 -0.003103 0.017259 -0.002042 0.001473 0.375417 14 H -0.002572 -0.003620 0.006597 -0.003374 0.001011 0.396602 15 H -0.003535 0.003011 -0.039053 0.001430 -0.003488 0.432636 16 C -0.001127 0.034911 -0.014646 -0.011230 -0.016070 -0.003311 17 H -0.015348 0.009458 -0.004546 -0.002746 0.008459 0.000905 18 H 0.004251 0.000280 0.004512 0.000953 -0.013889 -0.003485 19 H 0.002641 0.003317 0.005805 -0.000151 -0.000482 0.000325 20 O -0.009234 0.007909 0.010326 -0.005425 0.009687 0.006187 13 14 15 16 17 18 1 H -0.000087 0.000088 -0.000084 -0.001364 -0.003231 0.000924 2 C -0.000619 -0.000951 0.001024 -0.081982 -0.029460 0.003659 3 H 0.000088 -0.000108 0.000125 -0.016379 -0.001019 -0.000578 4 H -0.000093 0.000062 0.000018 -0.032888 -0.001487 -0.003123 5 C 0.005888 0.007033 -0.009793 -0.176549 0.059633 -0.109963 6 C -0.010297 -0.011836 0.005264 -0.168479 0.006740 -0.060842 7 H -0.003907 -0.002572 -0.003535 -0.001127 -0.015348 0.004251 8 H -0.003103 -0.003620 0.003011 0.034911 0.009458 0.000280 9 C 0.017259 0.006597 -0.039053 -0.014646 -0.004546 0.004512 10 H -0.002042 -0.003374 0.001430 -0.011230 -0.002746 0.000953 11 H 0.001473 0.001011 -0.003488 -0.016070 0.008459 -0.013889 12 C 0.375417 0.396602 0.432636 -0.003311 0.000905 -0.003485 13 H 0.346726 0.014643 -0.008899 0.000275 0.000101 -0.000115 14 H 0.014643 0.345547 -0.006202 0.000932 -0.000150 0.000087 15 H -0.008899 -0.006202 0.368547 -0.000651 -0.000021 -0.000255 16 C 0.000275 0.000932 -0.000651 6.459440 0.327407 0.477806 17 H 0.000101 -0.000150 -0.000021 0.327407 0.380871 -0.024891 18 H -0.000115 0.000087 -0.000255 0.477806 -0.024891 0.401685 19 H 0.000003 0.000030 -0.000073 0.481340 -0.004283 0.007101 20 O -0.000364 -0.001100 0.001222 0.078323 -0.008242 0.035820 19 20 1 H -0.001550 0.027272 2 C -0.033359 0.081931 3 H -0.004042 -0.001015 4 H -0.009827 0.005705 5 C -0.072844 -0.880394 6 C 0.007008 0.190515 7 H 0.002641 -0.009234 8 H 0.003317 0.007909 9 C 0.005805 0.010326 10 H -0.000151 -0.005425 11 H -0.000482 0.009687 12 C 0.000325 0.006187 13 H 0.000003 -0.000364 14 H 0.000030 -0.001100 15 H -0.000073 0.001222 16 C 0.481340 0.078323 17 H -0.004283 -0.008242 18 H 0.007101 0.035820 19 H 0.382332 0.001753 20 O 0.001753 9.425536 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008710 0.024037 -0.009249 0.005276 -0.035949 0.007027 2 C 0.024037 0.169143 -0.025334 0.018974 -0.087927 0.013709 3 H -0.009249 -0.025334 0.019332 -0.004961 0.039241 -0.010007 4 H 0.005276 0.018974 -0.004961 -0.000630 -0.017437 0.004418 5 C -0.035949 -0.087927 0.039241 -0.017437 0.183111 -0.009564 6 C 0.007027 0.013709 -0.010007 0.004418 -0.009564 0.007588 7 H 0.004328 0.014106 -0.006949 0.001195 -0.014513 0.017500 8 H -0.006398 -0.011634 0.004127 -0.001435 0.011018 -0.012024 9 C -0.000953 -0.003813 0.003158 -0.001145 -0.003417 0.000144 10 H 0.000165 0.000613 -0.000129 0.000038 0.000164 0.001211 11 H -0.000195 -0.001134 0.000386 -0.000109 -0.004789 -0.004107 12 C -0.000303 -0.001157 0.000307 -0.000081 -0.000086 -0.001288 13 H -0.000064 -0.000246 0.000066 -0.000018 0.000649 -0.000657 14 H -0.000014 -0.000067 0.000043 -0.000008 -0.000270 0.000378 15 H 0.000014 0.000047 -0.000017 0.000004 0.000704 -0.000339 16 C -0.002455 -0.003061 0.009453 -0.005435 0.007011 0.006144 17 H 0.000860 0.004743 -0.004100 0.001608 0.006962 0.001862 18 H -0.000773 -0.003430 0.002326 -0.001307 -0.005837 -0.004610 19 H -0.000603 -0.003662 0.000975 -0.001438 -0.010076 0.000579 20 O 0.014620 0.031765 -0.012555 0.006518 -0.218655 0.010117 7 8 9 10 11 12 1 H 0.004328 -0.006398 -0.000953 0.000165 -0.000195 -0.000303 2 C 0.014106 -0.011634 -0.003813 0.000613 -0.001134 -0.001157 3 H -0.006949 0.004127 0.003158 -0.000129 0.000386 0.000307 4 H 0.001195 -0.001435 -0.001145 0.000038 -0.000109 -0.000081 5 C -0.014513 0.011018 -0.003417 0.000164 -0.004789 -0.000086 6 C 0.017500 -0.012024 0.000144 0.001211 -0.004107 -0.001288 7 H 0.011571 -0.009236 -0.004746 0.001003 -0.003095 -0.001264 8 H -0.009236 0.019296 -0.001366 -0.001070 0.001889 0.001391 9 C -0.004746 -0.001366 0.016885 -0.000732 -0.002429 0.000594 10 H 0.001003 -0.001070 -0.000732 0.000223 -0.004256 0.000538 11 H -0.003095 0.001889 -0.002429 -0.004256 0.009367 0.001462 12 C -0.001264 0.001391 0.000594 0.000538 0.001462 -0.001222 13 H 0.000290 0.000106 -0.000731 -0.000110 -0.000109 0.000191 14 H -0.000660 0.000226 -0.000220 -0.000315 0.000474 0.000527 15 H 0.000813 -0.000373 0.001180 0.001828 -0.001571 -0.001420 16 C -0.010378 0.004008 0.003782 0.000053 0.000396 0.000793 17 H 0.003703 -0.000901 -0.002501 0.000023 -0.000871 -0.000070 18 H -0.004805 0.001711 0.002745 -0.000790 0.002724 0.000430 19 H -0.000290 0.000511 0.000506 0.000016 -0.000041 0.000042 20 O 0.000807 0.000300 0.005791 -0.003691 0.005442 0.001178 13 14 15 16 17 18 1 H -0.000064 -0.000014 0.000014 -0.002455 0.000860 -0.000773 2 C -0.000246 -0.000067 0.000047 -0.003061 0.004743 -0.003430 3 H 0.000066 0.000043 -0.000017 0.009453 -0.004100 0.002326 4 H -0.000018 -0.000008 0.000004 -0.005435 0.001608 -0.001307 5 C 0.000649 -0.000270 0.000704 0.007011 0.006962 -0.005837 6 C -0.000657 0.000378 -0.000339 0.006144 0.001862 -0.004610 7 H 0.000290 -0.000660 0.000813 -0.010378 0.003703 -0.004805 8 H 0.000106 0.000226 -0.000373 0.004008 -0.000901 0.001711 9 C -0.000731 -0.000220 0.001180 0.003782 -0.002501 0.002745 10 H -0.000110 -0.000315 0.001828 0.000053 0.000023 -0.000790 11 H -0.000109 0.000474 -0.001571 0.000396 -0.000871 0.002724 12 C 0.000191 0.000527 -0.001420 0.000793 -0.000070 0.000430 13 H 0.001523 -0.000036 -0.000420 0.000113 -0.000055 0.000082 14 H -0.000036 0.000378 -0.000420 0.000003 -0.000002 -0.000003 15 H -0.000420 -0.000420 0.000855 -0.000092 -0.000002 -0.000046 16 C 0.000113 0.000003 -0.000092 0.018720 -0.009536 0.006481 17 H -0.000055 -0.000002 -0.000002 -0.009536 0.007709 -0.005656 18 H 0.000082 -0.000003 -0.000046 0.006481 -0.005656 0.010439 19 H 0.000012 0.000001 0.000003 0.004415 -0.001895 0.000766 20 O 0.000010 0.000230 -0.000306 0.000048 -0.002566 0.005438 19 20 1 H -0.000603 0.014620 2 C -0.003662 0.031765 3 H 0.000975 -0.012555 4 H -0.001438 0.006518 5 C -0.010076 -0.218655 6 C 0.000579 0.010117 7 H -0.000290 0.000807 8 H 0.000511 0.000300 9 C 0.000506 0.005791 10 H 0.000016 -0.003691 11 H -0.000041 0.005442 12 C 0.000042 0.001178 13 H 0.000012 0.000010 14 H 0.000001 0.000230 15 H 0.000003 -0.000306 16 C 0.004415 0.000048 17 H -0.001895 -0.002566 18 H 0.000766 0.005438 19 H 0.005409 0.004424 20 O 0.004424 1.085133 Mulliken charges and spin densities: 1 2 1 H 0.227878 0.008081 2 C -1.321705 0.135671 3 H 0.298978 0.006113 4 H 0.264805 0.004025 5 C 2.172919 -0.159660 6 C -0.600109 0.028081 7 H 0.289149 -0.000620 8 H 0.354726 0.000148 9 C -0.422208 0.012733 10 H 0.261479 -0.005218 11 H 0.250848 -0.000567 12 C -1.065173 0.000562 13 H 0.267655 0.000598 14 H 0.257279 0.000245 15 H 0.258777 0.000444 16 C -1.335759 0.030463 17 H 0.301849 -0.000684 18 H 0.280065 0.005884 19 H 0.234958 -0.000348 20 O -0.976412 0.934050 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.530043 0.153890 5 C 2.172919 -0.159660 6 C 0.043766 0.027609 9 C 0.090119 0.006948 12 C -0.281463 0.001848 16 C -0.518886 0.035315 20 O -0.976412 0.934050 Electronic spatial extent (au): = 1001.9222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1526 Y= -0.0605 Z= -2.0203 Tot= 2.0270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1441 YY= -44.9162 ZZ= -48.8293 XY= 0.8898 XZ= 2.8796 YZ= 0.1213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1524 YY= 1.3803 ZZ= -2.5328 XY= 0.8898 XZ= 2.8796 YZ= 0.1213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7130 YYY= -1.4016 ZZZ= -3.3060 XYY= -2.0812 XXY= 0.0874 XXZ= 0.1817 XZZ= 3.0414 YZZ= 0.2875 YYZ= 3.0060 XYZ= -0.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.6965 YYYY= -249.3485 ZZZZ= -184.2710 XXXY= 7.1808 XXXZ= 0.6076 YYYX= 3.2645 YYYZ= -1.7446 ZZZX= 3.3359 ZZZY= 1.5612 XXYY= -196.4381 XXZZ= -191.5682 YYZZ= -74.3690 XXYZ= -0.7072 YYXZ= -1.2668 ZZXY= 1.6041 N-N= 3.250100610976D+02 E-N=-1.374541856646D+03 KE= 3.096942161607D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00162 -7.25158 -2.58754 -2.41887 2 C(13) 0.07703 86.59876 30.90059 28.88624 3 H(1) 0.00780 34.86389 12.44030 11.62934 4 H(1) -0.00157 -7.01324 -2.50250 -2.33936 5 C(13) -0.02881 -32.39354 -11.55882 -10.80532 6 C(13) 0.00634 7.12615 2.54279 2.37703 7 H(1) -0.00038 -1.67912 -0.59915 -0.56009 8 H(1) -0.00031 -1.40176 -0.50018 -0.46758 9 C(13) -0.00163 -1.83147 -0.65351 -0.61091 10 H(1) 0.00027 1.19165 0.42521 0.39749 11 H(1) 0.00002 0.10851 0.03872 0.03619 12 C(13) -0.00014 -0.15360 -0.05481 -0.05123 13 H(1) 0.00025 1.10967 0.39596 0.37015 14 H(1) 0.00000 0.00133 0.00048 0.00045 15 H(1) 0.00023 1.01259 0.36132 0.33776 16 C(13) 0.01367 15.37250 5.48529 5.12772 17 H(1) 0.00052 2.33633 0.83366 0.77932 18 H(1) -0.00053 -2.38433 -0.85079 -0.79533 19 H(1) -0.00032 -1.42475 -0.50839 -0.47525 20 O(17) 0.03161 -19.16313 -6.83788 -6.39213 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013315 0.018083 -0.004767 2 Atom -0.000940 0.000095 0.000846 3 Atom -0.007608 -0.007912 0.015520 4 Atom 0.017607 -0.013227 -0.004380 5 Atom -0.011582 -0.009176 0.020758 6 Atom 0.019630 -0.015731 -0.003899 7 Atom 0.000072 -0.004918 0.004847 8 Atom 0.002702 0.000323 -0.003026 9 Atom 0.004515 -0.007600 0.003085 10 Atom 0.014321 -0.007878 -0.006443 11 Atom 0.002712 -0.001395 -0.001316 12 Atom 0.002861 -0.001947 -0.000913 13 Atom 0.001545 -0.001273 -0.000272 14 Atom 0.002576 -0.001202 -0.001374 15 Atom 0.002148 -0.001109 -0.001039 16 Atom -0.021114 0.016296 0.004819 17 Atom -0.005380 -0.000975 0.006354 18 Atom -0.007380 0.008489 -0.001110 19 Atom -0.001223 0.002337 -0.001113 20 Atom 0.724015 0.887462 -1.611477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005699 0.004426 0.006729 2 Atom 0.077441 0.078186 0.078733 3 Atom 0.003828 -0.000341 0.001705 4 Atom 0.003838 0.008445 0.004954 5 Atom 0.036604 -0.001326 0.005729 6 Atom -0.013612 -0.021426 0.007230 7 Atom -0.000877 -0.005111 0.001858 8 Atom -0.008092 -0.005985 0.004916 9 Atom 0.001997 -0.001471 0.002578 10 Atom 0.003428 -0.001974 0.000010 11 Atom 0.003510 -0.003614 -0.001924 12 Atom -0.000134 -0.001161 0.000204 13 Atom -0.000202 -0.001605 0.000155 14 Atom -0.001234 -0.000819 0.000269 15 Atom 0.000309 -0.000637 -0.000039 16 Atom -0.010546 0.007608 -0.031667 17 Atom 0.000010 -0.000374 -0.004625 18 Atom 0.003696 -0.000617 -0.008569 19 Atom -0.007162 0.005147 -0.007370 20 Atom 2.553111 0.566078 0.585777 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0154 -8.238 -2.940 -2.748 0.9391 -0.0933 -0.3307 1 H(1) Bbb -0.0058 -3.080 -1.099 -1.027 0.2857 -0.3228 0.9023 Bcc 0.0212 11.318 4.039 3.775 0.1909 0.9419 0.2765 Baa -0.0784 -10.518 -3.753 -3.508 -0.3918 -0.4296 0.8136 2 C(13) Bbb -0.0779 -10.449 -3.728 -3.485 0.7194 -0.6943 -0.0202 Bcc 0.1562 20.967 7.481 6.994 0.5735 0.5774 0.5811 Baa -0.0117 -6.227 -2.222 -2.077 -0.6872 0.7244 -0.0540 3 H(1) Bbb -0.0040 -2.120 -0.756 -0.707 0.7264 0.6856 -0.0472 Bcc 0.0156 8.346 2.978 2.784 -0.0028 0.0717 0.9974 Baa -0.0154 -8.241 -2.941 -2.749 -0.0019 0.9132 -0.4074 4 H(1) Bbb -0.0058 -3.112 -1.111 -1.038 -0.3680 0.3782 0.8495 Bcc 0.0213 11.353 4.051 3.787 0.9298 0.1516 0.3353 Baa -0.0474 -6.355 -2.268 -2.120 0.7146 -0.6958 0.0724 5 C(13) Bbb 0.0196 2.629 0.938 0.877 -0.3482 -0.2640 0.8995 Bcc 0.0278 3.727 1.330 1.243 0.6068 0.6679 0.4309 Baa -0.0204 -2.733 -0.975 -0.912 0.3278 0.9447 0.0118 6 C(13) Bbb -0.0165 -2.208 -0.788 -0.737 0.4553 -0.1689 0.8742 Bcc 0.0368 4.941 1.763 1.648 0.8278 -0.2812 -0.4855 Baa -0.0053 -2.807 -1.002 -0.936 -0.0223 0.9812 -0.1917 7 H(1) Bbb -0.0032 -1.681 -0.600 -0.561 0.8490 0.1199 0.5147 Bcc 0.0084 4.488 1.602 1.497 -0.5280 0.1512 0.8357 Baa -0.0068 -3.655 -1.304 -1.219 0.6820 0.3179 0.6586 8 H(1) Bbb -0.0065 -3.469 -1.238 -1.157 0.2513 0.7439 -0.6193 Bcc 0.0134 7.124 2.542 2.376 0.6868 -0.5878 -0.4274 Baa -0.0086 -1.152 -0.411 -0.384 -0.1721 0.9571 -0.2331 9 C(13) Bbb 0.0031 0.421 0.150 0.141 0.4732 0.2878 0.8326 Bcc 0.0054 0.731 0.261 0.244 0.8640 0.0330 -0.5024 Baa -0.0084 -4.507 -1.608 -1.503 -0.1607 0.9734 -0.1634 10 H(1) Bbb -0.0066 -3.505 -1.251 -1.169 0.0640 0.1755 0.9824 Bcc 0.0150 8.012 2.859 2.672 0.9849 0.1474 -0.0905 Baa -0.0035 -1.873 -0.668 -0.625 0.6283 -0.5011 0.5951 11 H(1) Bbb -0.0033 -1.750 -0.624 -0.584 -0.0355 0.7456 0.6654 Bcc 0.0068 3.623 1.293 1.209 0.7772 0.4392 -0.4507 Baa -0.0020 -0.267 -0.095 -0.089 -0.0235 0.9772 -0.2110 12 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.2748 0.2093 0.9385 Bcc 0.0032 0.429 0.153 0.143 0.9612 -0.0359 -0.2734 Baa -0.0013 -0.694 -0.248 -0.232 -0.1092 0.9437 -0.3122 13 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.4956 0.3240 0.8059 Bcc 0.0025 1.333 0.476 0.445 0.8617 -0.0668 -0.5031 Baa -0.0016 -0.844 -0.301 -0.282 0.1641 0.8662 -0.4720 14 H(1) Bbb -0.0015 -0.814 -0.291 -0.272 0.2961 0.4132 0.8612 Bcc 0.0031 1.659 0.592 0.553 0.9409 -0.2811 -0.1887 Baa -0.0012 -0.626 -0.223 -0.209 0.2080 -0.4803 0.8521 15 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 0.0127 0.8724 0.4887 Bcc 0.0023 1.227 0.438 0.409 0.9780 0.0908 -0.1876 Baa -0.0240 -3.220 -1.149 -1.074 0.9171 0.3653 0.1593 16 C(13) Bbb -0.0213 -2.856 -1.019 -0.953 -0.3494 0.5445 0.7625 Bcc 0.0453 6.075 2.168 2.027 -0.1918 0.7550 -0.6270 Baa -0.0054 -2.880 -1.028 -0.961 0.9972 0.0525 0.0524 17 H(1) Bbb -0.0032 -1.707 -0.609 -0.570 -0.0700 0.8989 0.4324 Bcc 0.0086 4.588 1.637 1.530 -0.0244 -0.4349 0.9001 Baa -0.0086 -4.612 -1.646 -1.538 0.8743 -0.3544 -0.3315 18 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 0.4576 0.3746 0.8064 Bcc 0.0141 7.515 2.682 2.507 0.1616 0.8568 -0.4897 Baa -0.0072 -3.819 -1.363 -1.274 0.4181 0.7325 0.5372 19 H(1) Bbb -0.0063 -3.367 -1.201 -1.123 0.7487 0.0571 -0.6605 Bcc 0.0135 7.186 2.564 2.397 -0.5145 0.6784 -0.5245 Baa -1.7488 126.541 45.153 42.210 -0.6997 0.7043 -0.1198 20 O(17) Bbb -1.7414 126.009 44.963 42.032 -0.1960 -0.0280 0.9802 Bcc 3.4902 -252.550 -90.116 -84.242 0.6870 0.7094 0.1577 --------------------------------------------------------------------------------- 1\1\GINC-NODE376\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M001\\0,2\H,-1.7669537 135,-2.0253159994,-0.0614795355\C,-1.9793909803,-1.0311007918,-0.44904 60154\H,-1.9235370384,-1.0506274161,-1.5372692667\H,-2.9806188097,-0.7 318898457,-0.1465195244\C,-0.928368657,-0.0100126072,0.0637469921\C,0. 4768068209,-0.4864153109,-0.3423614659\H,0.5328186974,-0.5367255999,-1 .4338946445\H,0.600047068,-1.5059437569,0.0316146951\C,1.6116329171,0. 3804418175,0.1911079097\H,1.4977305797,0.4876907736,1.2722006439\H,1.5 444582467,1.3847401428,-0.232478874\C,2.980744591,-0.2066070376,-0.125 8178848\H,3.1221117772,-0.312532786,-1.2031322463\H,3.0945059465,-1.19 55173596,0.3212853633\H,3.7822076857,0.4263583873,0.2547794391\C,-1.26 69300212,1.3831271008,-0.4797361126\H,-1.1291703618,1.4162129505,-1.56 12706595\H,-0.6238475862,2.1367392364,-0.028170829\H,-2.3004340769,1.6 3424792,-0.2461807025\O,-1.097511085,-0.0553728177,1.4225457179\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-311.651126\S2=0.754346\S2-1=0.\S2A=0 .750015\RMSD=4.127e-09\RMSF=9.527e-06\Dipole=0.0580162,-0.0201926,-0.7 951153\Quadrupole=0.8626908,1.030842,-1.8935328,0.6520561,2.1360214,0. 1096996\PG=C01 [X(C6H13O1)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 2 days 4 hours 59 minutes 26.5 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 07:40:45 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-Conf01-avtz.chk" ---- M001 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.7669537135,-2.0253159994,-0.0614795355 C,0,-1.9793909803,-1.0311007918,-0.4490460154 H,0,-1.9235370384,-1.0506274161,-1.5372692667 H,0,-2.9806188097,-0.7318898457,-0.1465195244 C,0,-0.928368657,-0.0100126072,0.0637469921 C,0,0.4768068209,-0.4864153109,-0.3423614659 H,0,0.5328186974,-0.5367255999,-1.4338946445 H,0,0.600047068,-1.5059437569,0.0316146951 C,0,1.6116329171,0.3804418175,0.1911079097 H,0,1.4977305797,0.4876907736,1.2722006439 H,0,1.5444582467,1.3847401428,-0.232478874 C,0,2.980744591,-0.2066070376,-0.1258178848 H,0,3.1221117772,-0.312532786,-1.2031322463 H,0,3.0945059465,-1.1955173596,0.3212853633 H,0,3.7822076857,0.4263583873,0.2547794391 C,0,-1.2669300212,1.3831271008,-0.4797361126 H,0,-1.1291703618,1.4162129505,-1.5612706595 H,0,-0.6238475862,2.1367392364,-0.028170829 H,0,-2.3004340769,1.63424792,-0.2461807025 O,0,-1.097511085,-0.0553728177,1.4225457179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5525 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5383 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5332 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.37 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.2267 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.388 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5583 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2548 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 107.8728 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5065 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1179 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 109.3319 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 102.8405 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.9245 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 111.3676 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.7555 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.9276 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5515 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.2999 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0197 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7038 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0728 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.9382 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.9637 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.1604 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6892 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7264 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2121 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0485 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9632 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.379 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6315 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8023 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8525 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.5568 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.5782 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.0654 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.3998 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.9983 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.1807 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.9625 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -179.0858 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -61.3656 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.4095 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 61.5422 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 179.2624 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.2143 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -57.834 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 59.8862 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 61.1435 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -54.5146 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -175.7697 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -60.6599 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -176.318 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 62.4269 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 173.9854 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 58.3273 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -62.9278 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.4872 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 172.4543 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 52.9853 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 54.1956 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -65.8629 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 174.6681 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 179.8805 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 59.822 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -59.6469 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 52.8602 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -63.7338 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 174.5322 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 175.5261 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 58.9321 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -62.8019 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -67.5513 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 175.8547 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 54.1207 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 59.4304 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -60.239 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) 179.5928 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -179.3498 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 60.9808 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -59.1874 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -62.7325 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 177.5981 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 57.4299 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 -1.766954 -2.025316 -0.061480 2 6 0 -1.979391 -1.031101 -0.449046 3 1 0 -1.923537 -1.050627 -1.537269 4 1 0 -2.980619 -0.731890 -0.146520 5 6 0 -0.928369 -0.010013 0.063747 6 6 0 0.476807 -0.486415 -0.342361 7 1 0 0.532819 -0.536726 -1.433895 8 1 0 0.600047 -1.505944 0.031615 9 6 0 1.611633 0.380442 0.191108 10 1 0 1.497731 0.487691 1.272201 11 1 0 1.544458 1.384740 -0.232479 12 6 0 2.980745 -0.206607 -0.125818 13 1 0 3.122112 -0.312533 -1.203132 14 1 0 3.094506 -1.195517 0.321285 15 1 0 3.782208 0.426358 0.254779 16 6 0 -1.266930 1.383127 -0.479736 17 1 0 -1.129170 1.416213 -1.561271 18 1 0 -0.623848 2.136739 -0.028171 19 1 0 -2.300434 1.634248 -0.246181 20 8 0 -1.097511 -0.055373 1.422546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088026 0.000000 3 H 1.775526 1.089831 0.000000 4 H 1.775716 1.087891 1.775725 0.000000 5 C 2.186402 1.552490 2.153252 2.185646 0.000000 6 C 2.735246 2.518129 2.740035 3.471657 1.538311 7 H 3.064046 2.743270 2.511666 3.746954 2.157644 8 H 2.425099 2.666460 3.006191 3.667705 2.138901 9 C 4.155276 3.911228 4.187204 4.737093 2.572991 10 H 4.330366 4.166508 4.686642 4.853427 2.755726 11 H 4.756382 4.277932 4.434014 4.996382 2.854463 12 C 5.084533 5.038572 5.172673 5.984497 3.918641 13 H 5.304711 5.206757 5.110284 6.207706 4.254749 14 H 4.946601 5.134674 5.353127 6.110723 4.201817 15 H 6.074860 5.984612 6.160231 6.873020 4.734601 16 C 3.470223 2.517348 2.733619 2.742455 1.533244 17 H 3.807921 2.819444 2.591697 3.169184 2.171433 18 H 4.316307 3.471289 3.758441 3.714486 2.170190 19 H 3.702853 2.692268 3.002918 2.463979 2.163842 20 O 2.555614 2.287491 3.230070 2.542781 1.370037 6 7 8 9 10 6 C 0.000000 7 H 1.094127 0.000000 8 H 1.092925 1.758301 0.000000 9 C 1.524422 2.155382 2.146438 0.000000 10 H 2.144290 3.050153 2.513855 1.092354 0.000000 11 H 2.157122 2.481702 3.052493 1.092041 1.752410 12 C 2.528812 2.795064 2.716759 1.523002 2.153099 13 H 2.787257 2.609205 3.051170 2.169255 3.066960 14 H 2.792060 3.174414 2.530336 2.167834 2.507413 15 H 3.480719 3.786513 3.729576 2.171994 2.501548 16 C 2.560211 2.799169 3.477616 3.121143 3.393293 17 H 2.772165 2.567567 3.750530 3.414038 3.973830 18 H 2.862009 3.234401 3.843258 2.851322 2.985200 19 H 3.495644 3.761796 4.283779 4.131285 4.248074 20 O 2.403991 3.323993 2.630694 3.007629 2.655711 11 12 13 14 15 11 H 0.000000 12 C 2.146318 0.000000 13 H 2.512348 1.091701 0.000000 14 H 3.060561 1.091232 1.761895 0.000000 15 H 2.482627 1.089882 1.762723 1.762906 0.000000 16 C 2.822241 4.549203 4.760489 5.129636 5.191215 17 H 2.985794 4.646017 4.603284 5.310800 5.329117 18 H 2.304082 4.300452 4.627276 5.005218 4.734848 19 H 3.853004 5.594111 5.840352 6.118412 6.221615 20 O 3.434099 4.364914 4.976498 4.481708 5.040575 16 17 18 19 20 16 C 0.000000 17 H 1.090775 0.000000 18 H 1.088760 1.767740 0.000000 19 H 1.088917 1.774503 1.763794 0.000000 20 O 2.390954 3.327120 2.671009 2.662046 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 -1.775796 -2.015791 -0.056838 2 6 0 -1.983086 -1.022363 -0.449182 3 1 0 -1.924444 -1.046749 -1.537160 4 1 0 -2.983858 -0.717730 -0.150586 5 6 0 -0.929194 -0.003458 0.062063 6 6 0 0.475060 -0.487391 -0.338289 7 1 0 0.533740 -0.542575 -1.429447 8 1 0 0.593085 -1.505821 0.040334 9 6 0 1.612060 0.377026 0.194508 10 1 0 1.495754 0.489342 1.274830 11 1 0 1.550168 1.379783 -0.233512 12 6 0 2.979557 -0.217023 -0.116289 13 1 0 3.123323 -0.328113 -1.192766 14 1 0 3.088037 -1.204484 0.335305 15 1 0 3.782631 0.414236 0.263745 16 6 0 -1.260541 1.388745 -0.488222 17 1 0 -1.119794 1.416661 -1.569517 18 1 0 -0.615532 2.141605 -0.038152 19 1 0 -2.293607 1.645129 -0.258478 20 8 0 -1.102105 -0.042339 1.420588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105073 1.4518522 1.4004128 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 325.0223124997 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 = 325.0100610976 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.57D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf01-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 = 0.7543 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) = -311.651126001 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 0.14951570D+03 **** Warning!!: The largest beta MO coefficient is 0.15503155D+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= 6.13D+01 1.63D+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= 6.91D+00 3.10D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.96D-01 8.69D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 2.36D-03 3.59D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 2.06D-05 2.77D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 1.96D-07 2.83D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 2.19D-09 3.14D-06. 30 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 1.93D-11 2.95D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.74D-13 2.32D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.95D-15 4.38D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 6.79D-16 2.65D-09. 2 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 7.91D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 461 with 63 vectors. Isotropic polarizability for W= 0.000000 80.77 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 -- -19.28665 -10.34949 -10.29388 -10.28178 -10.28004 Alpha occ. eigenvalues -- -10.27809 -10.27195 -1.13319 -0.90394 -0.86354 Alpha occ. eigenvalues -- -0.80093 -0.78403 -0.69268 -0.63776 -0.56898 Alpha occ. eigenvalues -- -0.56562 -0.54839 -0.53863 -0.49773 -0.49168 Alpha occ. eigenvalues -- -0.48391 -0.46623 -0.45943 -0.45372 -0.43243 Alpha occ. eigenvalues -- -0.42376 -0.41055 -0.38306 -0.35986 Alpha virt. eigenvalues -- 0.02997 0.03488 0.03819 0.04260 0.05337 Alpha virt. eigenvalues -- 0.05446 0.05773 0.06120 0.06722 0.07553 Alpha virt. eigenvalues -- 0.07961 0.08290 0.09582 0.09959 0.11020 Alpha virt. eigenvalues -- 0.11442 0.11895 0.12246 0.12525 0.12998 Alpha virt. eigenvalues -- 0.13318 0.14081 0.14138 0.14631 0.14764 Alpha virt. eigenvalues -- 0.15208 0.15635 0.16000 0.16076 0.17213 Alpha virt. eigenvalues -- 0.18184 0.18296 0.18894 0.20071 0.20390 Alpha virt. eigenvalues -- 0.20719 0.21331 0.22454 0.23338 0.23585 Alpha virt. eigenvalues -- 0.24251 0.24419 0.24950 0.25047 0.25937 Alpha virt. eigenvalues -- 0.26072 0.27186 0.27404 0.28268 0.29149 Alpha virt. eigenvalues -- 0.29462 0.29715 0.30059 0.30864 0.31766 Alpha virt. eigenvalues -- 0.32212 0.32684 0.33057 0.33963 0.34253 Alpha virt. eigenvalues -- 0.34649 0.35306 0.35577 0.35943 0.36258 Alpha virt. eigenvalues -- 0.36801 0.37563 0.37912 0.38208 0.38309 Alpha virt. eigenvalues -- 0.38806 0.39134 0.39427 0.39986 0.40280 Alpha virt. eigenvalues -- 0.40840 0.41083 0.41279 0.42229 0.42461 Alpha virt. eigenvalues -- 0.42774 0.42976 0.43544 0.44198 0.44494 Alpha virt. eigenvalues -- 0.44912 0.45578 0.45678 0.46390 0.46673 Alpha virt. eigenvalues -- 0.47748 0.48314 0.48433 0.49213 0.49569 Alpha virt. eigenvalues -- 0.49866 0.50155 0.50774 0.52227 0.52672 Alpha virt. eigenvalues -- 0.53139 0.53484 0.53938 0.55222 0.55298 Alpha virt. eigenvalues -- 0.55869 0.56137 0.56729 0.57904 0.58723 Alpha virt. eigenvalues -- 0.58744 0.59309 0.59939 0.61118 0.61451 Alpha virt. eigenvalues -- 0.61707 0.62218 0.63418 0.63831 0.64231 Alpha virt. eigenvalues -- 0.64869 0.66153 0.67001 0.67746 0.68247 Alpha virt. eigenvalues -- 0.69427 0.69616 0.70457 0.71204 0.72513 Alpha virt. eigenvalues -- 0.72852 0.73858 0.74117 0.74630 0.75389 Alpha virt. eigenvalues -- 0.76022 0.77188 0.77738 0.78352 0.79020 Alpha virt. eigenvalues -- 0.79906 0.80180 0.80605 0.81133 0.81939 Alpha virt. eigenvalues -- 0.82442 0.83028 0.83374 0.84118 0.85224 Alpha virt. eigenvalues -- 0.85361 0.86747 0.87077 0.87379 0.88373 Alpha virt. eigenvalues -- 0.88619 0.89232 0.89689 0.89896 0.90059 Alpha virt. eigenvalues -- 0.91585 0.92646 0.92930 0.93482 0.94259 Alpha virt. eigenvalues -- 0.95264 0.95611 0.96303 0.96878 0.97535 Alpha virt. eigenvalues -- 0.98584 0.98924 0.99267 1.00106 1.01070 Alpha virt. eigenvalues -- 1.01819 1.02155 1.03096 1.04281 1.04944 Alpha virt. eigenvalues -- 1.05598 1.06654 1.06962 1.07982 1.08582 Alpha virt. eigenvalues -- 1.09447 1.10141 1.10362 1.10665 1.11357 Alpha virt. eigenvalues -- 1.11730 1.12540 1.12878 1.13687 1.14058 Alpha virt. eigenvalues -- 1.14920 1.15457 1.16329 1.16666 1.17664 Alpha virt. eigenvalues -- 1.18652 1.19691 1.20233 1.20272 1.20807 Alpha virt. eigenvalues -- 1.21837 1.22868 1.23393 1.24675 1.25784 Alpha virt. eigenvalues -- 1.26579 1.28145 1.28861 1.29045 1.30052 Alpha virt. eigenvalues -- 1.30510 1.31893 1.33081 1.33837 1.34408 Alpha virt. eigenvalues -- 1.34959 1.35783 1.36185 1.37157 1.38464 Alpha virt. eigenvalues -- 1.39167 1.39438 1.40688 1.41621 1.42533 Alpha virt. eigenvalues -- 1.43332 1.44129 1.44901 1.46216 1.46475 Alpha virt. eigenvalues -- 1.47289 1.47724 1.48783 1.50152 1.50259 Alpha virt. eigenvalues -- 1.51203 1.51603 1.52439 1.53563 1.54061 Alpha virt. eigenvalues -- 1.54561 1.55624 1.56235 1.57034 1.57784 Alpha virt. eigenvalues -- 1.57928 1.59309 1.59954 1.60733 1.60883 Alpha virt. eigenvalues -- 1.61511 1.62057 1.62877 1.63249 1.63355 Alpha virt. eigenvalues -- 1.64957 1.65344 1.66047 1.66195 1.66965 Alpha virt. eigenvalues -- 1.67896 1.68822 1.69721 1.69971 1.70220 Alpha virt. eigenvalues -- 1.72415 1.73084 1.73700 1.74442 1.75142 Alpha virt. eigenvalues -- 1.75376 1.76502 1.78235 1.78634 1.78767 Alpha virt. eigenvalues -- 1.79123 1.80542 1.81143 1.81735 1.83008 Alpha virt. eigenvalues -- 1.83217 1.85009 1.85890 1.86854 1.87818 Alpha virt. eigenvalues -- 1.89250 1.89439 1.92030 1.92548 1.93598 Alpha virt. eigenvalues -- 1.93878 1.95320 1.95880 1.96079 1.97259 Alpha virt. eigenvalues -- 1.99353 2.00315 2.01294 2.01532 2.03019 Alpha virt. eigenvalues -- 2.03774 2.04596 2.05548 2.07917 2.09073 Alpha virt. eigenvalues -- 2.09342 2.10169 2.11746 2.12062 2.13414 Alpha virt. eigenvalues -- 2.13769 2.14626 2.15598 2.16720 2.18038 Alpha virt. eigenvalues -- 2.19280 2.21040 2.21564 2.22832 2.24008 Alpha virt. eigenvalues -- 2.25415 2.25538 2.28195 2.29370 2.31010 Alpha virt. eigenvalues -- 2.33733 2.34001 2.34746 2.35988 2.37209 Alpha virt. eigenvalues -- 2.37345 2.38903 2.39786 2.42573 2.44754 Alpha virt. eigenvalues -- 2.48209 2.48792 2.53366 2.54024 2.55615 Alpha virt. eigenvalues -- 2.57952 2.59390 2.61109 2.66498 2.66871 Alpha virt. eigenvalues -- 2.67887 2.71625 2.72300 2.77419 2.80117 Alpha virt. eigenvalues -- 2.83379 2.87907 2.91835 2.94019 2.96287 Alpha virt. eigenvalues -- 3.02065 3.04521 3.06715 3.08937 3.09666 Alpha virt. eigenvalues -- 3.15126 3.17929 3.21595 3.22429 3.24457 Alpha virt. eigenvalues -- 3.26018 3.27506 3.28472 3.30841 3.31869 Alpha virt. eigenvalues -- 3.32771 3.34029 3.34817 3.36805 3.37744 Alpha virt. eigenvalues -- 3.38592 3.42207 3.42969 3.43985 3.44692 Alpha virt. eigenvalues -- 3.45747 3.47244 3.48092 3.49153 3.50125 Alpha virt. eigenvalues -- 3.51122 3.52383 3.54018 3.54374 3.54865 Alpha virt. eigenvalues -- 3.55996 3.56302 3.57469 3.59355 3.60012 Alpha virt. eigenvalues -- 3.61253 3.62724 3.63156 3.64717 3.65549 Alpha virt. eigenvalues -- 3.66233 3.68132 3.68756 3.69659 3.71162 Alpha virt. eigenvalues -- 3.72667 3.73780 3.73859 3.74095 3.75369 Alpha virt. eigenvalues -- 3.75640 3.77936 3.78697 3.79089 3.80447 Alpha virt. eigenvalues -- 3.81906 3.83583 3.83834 3.85516 3.87707 Alpha virt. eigenvalues -- 3.89763 3.90312 3.92055 3.93619 3.94777 Alpha virt. eigenvalues -- 3.96015 3.96815 3.98136 3.99034 4.00518 Alpha virt. eigenvalues -- 4.01085 4.03450 4.04205 4.04503 4.05105 Alpha virt. eigenvalues -- 4.05157 4.07308 4.09757 4.10976 4.11667 Alpha virt. eigenvalues -- 4.13690 4.14196 4.15309 4.16389 4.17881 Alpha virt. eigenvalues -- 4.18582 4.19906 4.23410 4.24948 4.25433 Alpha virt. eigenvalues -- 4.27447 4.29924 4.31348 4.32674 4.34996 Alpha virt. eigenvalues -- 4.37529 4.39782 4.41216 4.41993 4.43212 Alpha virt. eigenvalues -- 4.44132 4.44373 4.46276 4.48252 4.49939 Alpha virt. eigenvalues -- 4.50641 4.51238 4.54195 4.55517 4.57218 Alpha virt. eigenvalues -- 4.57361 4.60031 4.61215 4.61592 4.62296 Alpha virt. eigenvalues -- 4.62846 4.63898 4.65721 4.68751 4.69813 Alpha virt. eigenvalues -- 4.72058 4.72448 4.73846 4.76461 4.77370 Alpha virt. eigenvalues -- 4.78712 4.81581 4.83351 4.85566 4.86112 Alpha virt. eigenvalues -- 4.87699 4.89767 4.90869 4.93467 4.94893 Alpha virt. eigenvalues -- 4.96878 4.98729 4.99214 5.01108 5.02126 Alpha virt. eigenvalues -- 5.04275 5.05492 5.06924 5.08030 5.08442 Alpha virt. eigenvalues -- 5.08963 5.11473 5.13542 5.15209 5.17298 Alpha virt. eigenvalues -- 5.18061 5.19330 5.19629 5.21766 5.23014 Alpha virt. eigenvalues -- 5.24022 5.25882 5.27357 5.29458 5.30349 Alpha virt. eigenvalues -- 5.32186 5.32581 5.35192 5.37212 5.38764 Alpha virt. eigenvalues -- 5.41025 5.42336 5.45677 5.46517 5.47182 Alpha virt. eigenvalues -- 5.49049 5.52173 5.53374 5.54507 5.57338 Alpha virt. eigenvalues -- 5.58225 5.61285 5.62694 5.63824 5.70646 Alpha virt. eigenvalues -- 5.71070 5.75433 5.81810 5.85020 5.85563 Alpha virt. eigenvalues -- 5.86846 5.88644 5.91598 5.93404 5.94788 Alpha virt. eigenvalues -- 5.97345 5.98559 6.00670 6.01682 6.02998 Alpha virt. eigenvalues -- 6.06727 6.09226 6.10308 6.29196 6.34557 Alpha virt. eigenvalues -- 6.39782 6.45608 6.48752 6.52698 6.55786 Alpha virt. eigenvalues -- 6.58126 6.60234 6.60676 6.69672 6.73720 Alpha virt. eigenvalues -- 6.76138 6.80028 6.80907 6.84778 7.10942 Alpha virt. eigenvalues -- 7.13699 7.17789 7.53590 7.54227 7.56749 Alpha virt. eigenvalues -- 15.31423 17.12646 17.43816 17.58137 17.76204 Alpha virt. eigenvalues -- 18.09040 19.20285 Beta occ. eigenvalues -- -19.26695 -10.34993 -10.29182 -10.28150 -10.28000 Beta occ. eigenvalues -- -10.27767 -10.27195 -1.08221 -0.89649 -0.85496 Beta occ. eigenvalues -- -0.79635 -0.78276 -0.69153 -0.62716 -0.56365 Beta occ. eigenvalues -- -0.55597 -0.53432 -0.52423 -0.49402 -0.48669 Beta occ. eigenvalues -- -0.47868 -0.45945 -0.44923 -0.44565 -0.42497 Beta occ. eigenvalues -- -0.41113 -0.40630 -0.34173 Beta virt. eigenvalues -- -0.05694 0.03035 0.03555 0.03853 0.04272 Beta virt. eigenvalues -- 0.05370 0.05472 0.05812 0.06125 0.06755 Beta virt. eigenvalues -- 0.07583 0.07989 0.08306 0.09608 0.09988 Beta virt. eigenvalues -- 0.11115 0.11459 0.11898 0.12258 0.12559 Beta virt. eigenvalues -- 0.13052 0.13394 0.14132 0.14222 0.14677 Beta virt. eigenvalues -- 0.14805 0.15290 0.15655 0.16024 0.16103 Beta virt. eigenvalues -- 0.17293 0.18217 0.18336 0.18961 0.20117 Beta virt. eigenvalues -- 0.20427 0.20755 0.21362 0.22472 0.23405 Beta virt. eigenvalues -- 0.23646 0.24433 0.24477 0.25024 0.25236 Beta virt. eigenvalues -- 0.25915 0.26207 0.27270 0.27542 0.28284 Beta virt. eigenvalues -- 0.29275 0.29554 0.29994 0.30221 0.30941 Beta virt. eigenvalues -- 0.31927 0.32249 0.32727 0.33092 0.34003 Beta virt. eigenvalues -- 0.34317 0.34701 0.35332 0.35626 0.36051 Beta virt. eigenvalues -- 0.36286 0.36841 0.37605 0.37973 0.38343 Beta virt. eigenvalues -- 0.38390 0.38845 0.39169 0.39500 0.40016 Beta virt. eigenvalues -- 0.40408 0.41002 0.41121 0.41314 0.42262 Beta virt. eigenvalues -- 0.42489 0.42957 0.43183 0.43569 0.44333 Beta virt. eigenvalues -- 0.44578 0.44936 0.45600 0.45794 0.46451 Beta virt. eigenvalues -- 0.46685 0.47766 0.48359 0.48582 0.49232 Beta virt. eigenvalues -- 0.49632 0.49941 0.50175 0.50851 0.52277 Beta virt. eigenvalues -- 0.52713 0.53195 0.53520 0.54009 0.55291 Beta virt. eigenvalues -- 0.55300 0.55931 0.56147 0.56782 0.57939 Beta virt. eigenvalues -- 0.58758 0.58889 0.59348 0.60001 0.61176 Beta virt. eigenvalues -- 0.61507 0.61742 0.62385 0.63499 0.63937 Beta virt. eigenvalues -- 0.64294 0.64952 0.66247 0.67096 0.67879 Beta virt. eigenvalues -- 0.68346 0.69527 0.69690 0.70578 0.71675 Beta virt. eigenvalues -- 0.72570 0.72944 0.73999 0.74177 0.74815 Beta virt. eigenvalues -- 0.75487 0.76179 0.77216 0.77766 0.78461 Beta virt. eigenvalues -- 0.79076 0.79936 0.80258 0.80668 0.81243 Beta virt. eigenvalues -- 0.82000 0.82537 0.83043 0.83425 0.84143 Beta virt. eigenvalues -- 0.85261 0.85392 0.86785 0.87099 0.87394 Beta virt. eigenvalues -- 0.88395 0.88654 0.89304 0.89728 0.89914 Beta virt. eigenvalues -- 0.90087 0.91613 0.92693 0.92993 0.93568 Beta virt. eigenvalues -- 0.94295 0.95371 0.95722 0.96464 0.96918 Beta virt. eigenvalues -- 0.97591 0.98709 0.98945 0.99371 1.00269 Beta virt. eigenvalues -- 1.01106 1.01864 1.02299 1.03151 1.04312 Beta virt. eigenvalues -- 1.05063 1.05608 1.06655 1.07030 1.08028 Beta virt. eigenvalues -- 1.08680 1.09452 1.10169 1.10381 1.10770 Beta virt. eigenvalues -- 1.11429 1.11796 1.12626 1.12943 1.13679 Beta virt. eigenvalues -- 1.14193 1.15023 1.15469 1.16486 1.16794 Beta virt. eigenvalues -- 1.17724 1.18742 1.19741 1.20252 1.20366 Beta virt. eigenvalues -- 1.20895 1.21878 1.23037 1.23409 1.24695 Beta virt. eigenvalues -- 1.25902 1.26594 1.28176 1.29017 1.29096 Beta virt. eigenvalues -- 1.30123 1.30542 1.31931 1.33100 1.33924 Beta virt. eigenvalues -- 1.34568 1.35072 1.35840 1.36297 1.37213 Beta virt. eigenvalues -- 1.38598 1.39447 1.39480 1.40734 1.41698 Beta virt. eigenvalues -- 1.42925 1.43625 1.44309 1.44978 1.46265 Beta virt. eigenvalues -- 1.46577 1.47360 1.47852 1.48875 1.50303 Beta virt. eigenvalues -- 1.50587 1.51350 1.51683 1.52523 1.53713 Beta virt. eigenvalues -- 1.54131 1.54641 1.55689 1.56250 1.57074 Beta virt. eigenvalues -- 1.57814 1.57966 1.59368 1.60001 1.60779 Beta virt. eigenvalues -- 1.60941 1.61544 1.62229 1.62943 1.63290 Beta virt. eigenvalues -- 1.63388 1.65071 1.65409 1.66099 1.66330 Beta virt. eigenvalues -- 1.67017 1.67972 1.68878 1.69748 1.70045 Beta virt. eigenvalues -- 1.70290 1.72449 1.73213 1.73771 1.74558 Beta virt. eigenvalues -- 1.75250 1.75486 1.76569 1.78339 1.78750 Beta virt. eigenvalues -- 1.78825 1.79263 1.80640 1.81190 1.81781 Beta virt. eigenvalues -- 1.83075 1.83281 1.85078 1.85937 1.86919 Beta virt. eigenvalues -- 1.87953 1.89341 1.89519 1.92167 1.92631 Beta virt. eigenvalues -- 1.93726 1.94212 1.95428 1.95983 1.96393 Beta virt. eigenvalues -- 1.97366 1.99587 2.00481 2.01479 2.01770 Beta virt. eigenvalues -- 2.03176 2.03901 2.04719 2.05636 2.08172 Beta virt. eigenvalues -- 2.09220 2.09415 2.10321 2.11806 2.12290 Beta virt. eigenvalues -- 2.13869 2.13988 2.14850 2.15710 2.16873 Beta virt. eigenvalues -- 2.18322 2.19404 2.21159 2.21666 2.23001 Beta virt. eigenvalues -- 2.24156 2.25541 2.25635 2.28695 2.29615 Beta virt. eigenvalues -- 2.31354 2.33884 2.34523 2.34878 2.36251 Beta virt. eigenvalues -- 2.37265 2.37525 2.39188 2.40232 2.42729 Beta virt. eigenvalues -- 2.45074 2.48477 2.48959 2.53866 2.54196 Beta virt. eigenvalues -- 2.56198 2.58790 2.59803 2.61263 2.67365 Beta virt. eigenvalues -- 2.68258 2.68875 2.72184 2.72643 2.77856 Beta virt. eigenvalues -- 2.80853 2.83502 2.88713 2.92562 2.95009 Beta virt. eigenvalues -- 2.97447 3.02371 3.04942 3.07406 3.09190 Beta virt. eigenvalues -- 3.10112 3.15438 3.18234 3.21722 3.22531 Beta virt. eigenvalues -- 3.24503 3.26121 3.27596 3.28579 3.31084 Beta virt. eigenvalues -- 3.32023 3.33030 3.34185 3.35027 3.36869 Beta virt. eigenvalues -- 3.37905 3.38733 3.42302 3.43105 3.44115 Beta virt. eigenvalues -- 3.44730 3.45839 3.47365 3.48176 3.49253 Beta virt. eigenvalues -- 3.50211 3.51226 3.52461 3.54147 3.54479 Beta virt. eigenvalues -- 3.54961 3.56128 3.56503 3.57557 3.59447 Beta virt. eigenvalues -- 3.60174 3.61423 3.62849 3.63228 3.64859 Beta virt. eigenvalues -- 3.65672 3.66303 3.68219 3.68912 3.69780 Beta virt. eigenvalues -- 3.71251 3.72825 3.73898 3.74119 3.74185 Beta virt. eigenvalues -- 3.75533 3.75803 3.78023 3.78756 3.79204 Beta virt. eigenvalues -- 3.80555 3.82090 3.83635 3.83921 3.85704 Beta virt. eigenvalues -- 3.87870 3.89900 3.90457 3.92163 3.93775 Beta virt. eigenvalues -- 3.94919 3.96175 3.97011 3.98294 3.99208 Beta virt. eigenvalues -- 4.00725 4.01193 4.03587 4.04260 4.04600 Beta virt. eigenvalues -- 4.05221 4.05304 4.07427 4.09923 4.11140 Beta virt. eigenvalues -- 4.11751 4.13828 4.14309 4.15443 4.16480 Beta virt. eigenvalues -- 4.18068 4.18803 4.20045 4.23683 4.25077 Beta virt. eigenvalues -- 4.25553 4.27736 4.30225 4.31480 4.33188 Beta virt. eigenvalues -- 4.35178 4.37659 4.40098 4.41305 4.42353 Beta virt. eigenvalues -- 4.43426 4.44361 4.44787 4.46361 4.48489 Beta virt. eigenvalues -- 4.49995 4.50732 4.51385 4.54317 4.55606 Beta virt. eigenvalues -- 4.57283 4.57518 4.60200 4.61274 4.61714 Beta virt. eigenvalues -- 4.62359 4.62973 4.64148 4.65854 4.68812 Beta virt. eigenvalues -- 4.69926 4.72119 4.72578 4.73934 4.76569 Beta virt. eigenvalues -- 4.77493 4.78819 4.81650 4.83458 4.85746 Beta virt. eigenvalues -- 4.86318 4.87917 4.90146 4.91038 4.93669 Beta virt. eigenvalues -- 4.95169 4.97209 4.98824 4.99825 5.01185 Beta virt. eigenvalues -- 5.02850 5.04349 5.05758 5.07096 5.08159 Beta virt. eigenvalues -- 5.08590 5.09049 5.11792 5.13619 5.15317 Beta virt. eigenvalues -- 5.17449 5.18215 5.19492 5.19805 5.21963 Beta virt. eigenvalues -- 5.23139 5.24082 5.26038 5.27797 5.29722 Beta virt. eigenvalues -- 5.30721 5.32378 5.33090 5.35458 5.37621 Beta virt. eigenvalues -- 5.39011 5.41120 5.42446 5.45785 5.46637 Beta virt. eigenvalues -- 5.47279 5.49135 5.52480 5.53474 5.54744 Beta virt. eigenvalues -- 5.57472 5.58534 5.61399 5.62770 5.63903 Beta virt. eigenvalues -- 5.70721 5.71164 5.75479 5.81948 5.85164 Beta virt. eigenvalues -- 5.85675 5.86913 5.88746 5.91789 5.93466 Beta virt. eigenvalues -- 5.94954 5.97454 5.98686 6.00828 6.01982 Beta virt. eigenvalues -- 6.04453 6.07367 6.09559 6.10551 6.29326 Beta virt. eigenvalues -- 6.35765 6.45237 6.48784 6.50449 6.53323 Beta virt. eigenvalues -- 6.55948 6.58309 6.60425 6.60869 6.70552 Beta virt. eigenvalues -- 6.74964 6.79443 6.83612 6.84288 6.87242 Beta virt. eigenvalues -- 7.17675 7.19785 7.21820 7.56171 7.58768 Beta virt. eigenvalues -- 7.61479 15.34479 17.12700 17.43958 17.58176 Beta virt. eigenvalues -- 17.76422 18.09073 19.20393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393410 0.501021 0.002624 -0.003935 -0.102095 -0.011552 2 C 0.501021 6.579912 0.400062 0.419880 -0.449351 0.060454 3 H 0.002624 0.400062 0.361628 -0.005008 -0.026105 0.000772 4 H -0.003935 0.419880 -0.005008 0.385635 -0.017973 0.000721 5 C -0.102095 -0.449351 -0.026105 -0.017973 5.930744 -0.239246 6 C -0.011552 0.060454 0.000772 0.000721 -0.239246 6.007586 7 H 0.004258 0.009278 -0.010391 0.002991 0.012360 0.307357 8 H -0.038204 -0.126990 -0.002643 -0.007075 -0.063807 0.439816 9 C 0.003411 -0.011799 0.001282 0.001883 -0.013171 0.072607 10 H 0.002025 0.012622 0.000519 0.000146 -0.004028 0.003967 11 H 0.000148 -0.001421 0.001185 -0.000034 0.018293 -0.020153 12 C -0.000959 -0.012206 0.000024 -0.000405 -0.041551 0.019707 13 H -0.000087 -0.000619 0.000088 -0.000093 0.005888 -0.010297 14 H 0.000088 -0.000951 -0.000108 0.000062 0.007033 -0.011836 15 H -0.000084 0.001024 0.000125 0.000018 -0.009793 0.005264 16 C -0.001364 -0.081982 -0.016379 -0.032888 -0.176548 -0.168478 17 H -0.003231 -0.029460 -0.001019 -0.001487 0.059633 0.006740 18 H 0.000924 0.003660 -0.000578 -0.003123 -0.109963 -0.060842 19 H -0.001550 -0.033359 -0.004042 -0.009827 -0.072844 0.007008 20 O 0.027272 0.081931 -0.001015 0.005705 -0.880394 0.190515 7 8 9 10 11 12 1 H 0.004258 -0.038204 0.003411 0.002025 0.000148 -0.000959 2 C 0.009278 -0.126990 -0.011799 0.012622 -0.001421 -0.012206 3 H -0.010391 -0.002643 0.001282 0.000519 0.001185 0.000024 4 H 0.002991 -0.007075 0.001883 0.000146 -0.000034 -0.000405 5 C 0.012360 -0.063807 -0.013171 -0.004028 0.018293 -0.041551 6 C 0.307357 0.439816 0.072607 0.003967 -0.020153 0.019707 7 H 0.498992 -0.043594 -0.010526 0.010526 -0.026157 -0.015411 8 H -0.043594 0.533757 -0.089629 -0.028944 0.008257 0.012165 9 C -0.010526 -0.089629 5.711779 0.442256 0.388690 -0.060829 10 H 0.010526 -0.028944 0.442256 0.374572 -0.022255 -0.030300 11 H -0.026157 0.008257 0.388690 -0.022255 0.432898 -0.016999 12 C -0.015411 0.012165 -0.060829 -0.030300 -0.016999 6.006664 13 H -0.003907 -0.003103 0.017259 -0.002042 0.001473 0.375417 14 H -0.002572 -0.003620 0.006597 -0.003374 0.001011 0.396602 15 H -0.003535 0.003011 -0.039053 0.001430 -0.003488 0.432636 16 C -0.001126 0.034912 -0.014647 -0.011230 -0.016070 -0.003311 17 H -0.015348 0.009458 -0.004546 -0.002746 0.008459 0.000905 18 H 0.004251 0.000280 0.004512 0.000953 -0.013889 -0.003485 19 H 0.002641 0.003317 0.005805 -0.000151 -0.000482 0.000325 20 O -0.009234 0.007909 0.010326 -0.005425 0.009687 0.006187 13 14 15 16 17 18 1 H -0.000087 0.000088 -0.000084 -0.001364 -0.003231 0.000924 2 C -0.000619 -0.000951 0.001024 -0.081982 -0.029460 0.003660 3 H 0.000088 -0.000108 0.000125 -0.016379 -0.001019 -0.000578 4 H -0.000093 0.000062 0.000018 -0.032888 -0.001487 -0.003123 5 C 0.005888 0.007033 -0.009793 -0.176548 0.059633 -0.109963 6 C -0.010297 -0.011836 0.005264 -0.168478 0.006740 -0.060842 7 H -0.003907 -0.002572 -0.003535 -0.001126 -0.015348 0.004251 8 H -0.003103 -0.003620 0.003011 0.034912 0.009458 0.000280 9 C 0.017259 0.006597 -0.039053 -0.014647 -0.004546 0.004512 10 H -0.002042 -0.003374 0.001430 -0.011230 -0.002746 0.000953 11 H 0.001473 0.001011 -0.003488 -0.016070 0.008459 -0.013889 12 C 0.375417 0.396602 0.432636 -0.003311 0.000905 -0.003485 13 H 0.346726 0.014643 -0.008899 0.000275 0.000101 -0.000115 14 H 0.014643 0.345547 -0.006202 0.000932 -0.000150 0.000087 15 H -0.008899 -0.006202 0.368547 -0.000651 -0.000021 -0.000255 16 C 0.000275 0.000932 -0.000651 6.459440 0.327407 0.477806 17 H 0.000101 -0.000150 -0.000021 0.327407 0.380871 -0.024891 18 H -0.000115 0.000087 -0.000255 0.477806 -0.024891 0.401685 19 H 0.000003 0.000030 -0.000073 0.481340 -0.004283 0.007101 20 O -0.000364 -0.001100 0.001222 0.078323 -0.008242 0.035820 19 20 1 H -0.001550 0.027272 2 C -0.033359 0.081931 3 H -0.004042 -0.001015 4 H -0.009827 0.005705 5 C -0.072844 -0.880394 6 C 0.007008 0.190515 7 H 0.002641 -0.009234 8 H 0.003317 0.007909 9 C 0.005805 0.010326 10 H -0.000151 -0.005425 11 H -0.000482 0.009687 12 C 0.000325 0.006187 13 H 0.000003 -0.000364 14 H 0.000030 -0.001100 15 H -0.000073 0.001222 16 C 0.481340 0.078323 17 H -0.004283 -0.008242 18 H 0.007101 0.035820 19 H 0.382332 0.001753 20 O 0.001753 9.425536 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008710 0.024037 -0.009249 0.005276 -0.035949 0.007027 2 C 0.024037 0.169143 -0.025334 0.018974 -0.087928 0.013709 3 H -0.009249 -0.025334 0.019332 -0.004961 0.039241 -0.010007 4 H 0.005276 0.018974 -0.004961 -0.000630 -0.017437 0.004418 5 C -0.035949 -0.087928 0.039241 -0.017437 0.183112 -0.009565 6 C 0.007027 0.013709 -0.010007 0.004418 -0.009565 0.007588 7 H 0.004328 0.014106 -0.006949 0.001195 -0.014513 0.017500 8 H -0.006398 -0.011634 0.004127 -0.001435 0.011018 -0.012024 9 C -0.000953 -0.003813 0.003158 -0.001145 -0.003417 0.000144 10 H 0.000165 0.000613 -0.000129 0.000038 0.000164 0.001211 11 H -0.000195 -0.001134 0.000386 -0.000109 -0.004789 -0.004107 12 C -0.000303 -0.001157 0.000307 -0.000081 -0.000086 -0.001288 13 H -0.000064 -0.000246 0.000066 -0.000018 0.000649 -0.000657 14 H -0.000014 -0.000067 0.000043 -0.000008 -0.000270 0.000378 15 H 0.000014 0.000047 -0.000017 0.000004 0.000704 -0.000339 16 C -0.002455 -0.003061 0.009453 -0.005435 0.007011 0.006143 17 H 0.000860 0.004743 -0.004100 0.001608 0.006962 0.001862 18 H -0.000773 -0.003430 0.002326 -0.001307 -0.005837 -0.004610 19 H -0.000603 -0.003662 0.000975 -0.001438 -0.010076 0.000579 20 O 0.014620 0.031765 -0.012555 0.006518 -0.218655 0.010117 7 8 9 10 11 12 1 H 0.004328 -0.006398 -0.000953 0.000165 -0.000195 -0.000303 2 C 0.014106 -0.011634 -0.003813 0.000613 -0.001134 -0.001157 3 H -0.006949 0.004127 0.003158 -0.000129 0.000386 0.000307 4 H 0.001195 -0.001435 -0.001145 0.000038 -0.000109 -0.000081 5 C -0.014513 0.011018 -0.003417 0.000164 -0.004789 -0.000086 6 C 0.017500 -0.012024 0.000144 0.001211 -0.004107 -0.001288 7 H 0.011571 -0.009236 -0.004746 0.001003 -0.003095 -0.001264 8 H -0.009236 0.019296 -0.001366 -0.001070 0.001889 0.001391 9 C -0.004746 -0.001366 0.016885 -0.000732 -0.002429 0.000594 10 H 0.001003 -0.001070 -0.000732 0.000223 -0.004256 0.000538 11 H -0.003095 0.001889 -0.002429 -0.004256 0.009367 0.001462 12 C -0.001264 0.001391 0.000594 0.000538 0.001462 -0.001222 13 H 0.000290 0.000106 -0.000731 -0.000110 -0.000109 0.000191 14 H -0.000660 0.000226 -0.000220 -0.000315 0.000474 0.000527 15 H 0.000813 -0.000373 0.001180 0.001828 -0.001571 -0.001420 16 C -0.010378 0.004008 0.003782 0.000053 0.000396 0.000793 17 H 0.003703 -0.000901 -0.002501 0.000023 -0.000871 -0.000070 18 H -0.004805 0.001711 0.002745 -0.000790 0.002724 0.000430 19 H -0.000290 0.000511 0.000506 0.000016 -0.000041 0.000042 20 O 0.000807 0.000300 0.005791 -0.003691 0.005442 0.001178 13 14 15 16 17 18 1 H -0.000064 -0.000014 0.000014 -0.002455 0.000860 -0.000773 2 C -0.000246 -0.000067 0.000047 -0.003061 0.004743 -0.003430 3 H 0.000066 0.000043 -0.000017 0.009453 -0.004100 0.002326 4 H -0.000018 -0.000008 0.000004 -0.005435 0.001608 -0.001307 5 C 0.000649 -0.000270 0.000704 0.007011 0.006962 -0.005837 6 C -0.000657 0.000378 -0.000339 0.006143 0.001862 -0.004610 7 H 0.000290 -0.000660 0.000813 -0.010378 0.003703 -0.004805 8 H 0.000106 0.000226 -0.000373 0.004008 -0.000901 0.001711 9 C -0.000731 -0.000220 0.001180 0.003782 -0.002501 0.002745 10 H -0.000110 -0.000315 0.001828 0.000053 0.000023 -0.000790 11 H -0.000109 0.000474 -0.001571 0.000396 -0.000871 0.002724 12 C 0.000191 0.000527 -0.001420 0.000793 -0.000070 0.000430 13 H 0.001523 -0.000036 -0.000420 0.000113 -0.000055 0.000082 14 H -0.000036 0.000378 -0.000420 0.000003 -0.000002 -0.000003 15 H -0.000420 -0.000420 0.000855 -0.000092 -0.000002 -0.000046 16 C 0.000113 0.000003 -0.000092 0.018720 -0.009536 0.006481 17 H -0.000055 -0.000002 -0.000002 -0.009536 0.007709 -0.005656 18 H 0.000082 -0.000003 -0.000046 0.006481 -0.005656 0.010439 19 H 0.000012 0.000001 0.000003 0.004416 -0.001895 0.000766 20 O 0.000010 0.000230 -0.000306 0.000048 -0.002566 0.005438 19 20 1 H -0.000603 0.014620 2 C -0.003662 0.031765 3 H 0.000975 -0.012555 4 H -0.001438 0.006518 5 C -0.010076 -0.218655 6 C 0.000579 0.010117 7 H -0.000290 0.000807 8 H 0.000511 0.000300 9 C 0.000506 0.005791 10 H 0.000016 -0.003691 11 H -0.000041 0.005442 12 C 0.000042 0.001178 13 H 0.000012 0.000010 14 H 0.000001 0.000230 15 H 0.000003 -0.000306 16 C 0.004416 0.000048 17 H -0.001895 -0.002566 18 H 0.000766 0.005438 19 H 0.005409 0.004424 20 O 0.004424 1.085133 Mulliken charges and spin densities: 1 2 1 H 0.227878 0.008082 2 C -1.321705 0.135671 3 H 0.298978 0.006113 4 H 0.264805 0.004025 5 C 2.172919 -0.159660 6 C -0.600109 0.028081 7 H 0.289148 -0.000620 8 H 0.354726 0.000148 9 C -0.422208 0.012733 10 H 0.261479 -0.005217 11 H 0.250848 -0.000567 12 C -1.065173 0.000562 13 H 0.267655 0.000598 14 H 0.257279 0.000245 15 H 0.258777 0.000444 16 C -1.335758 0.030463 17 H 0.301849 -0.000684 18 H 0.280065 0.005884 19 H 0.234958 -0.000348 20 O -0.976412 0.934050 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.530044 0.153890 5 C 2.172919 -0.159660 6 C 0.043766 0.027609 9 C 0.090119 0.006948 12 C -0.281463 0.001848 16 C -0.518886 0.035315 20 O -0.976412 0.934050 APT charges: 1 1 H -0.000481 2 C 0.099444 3 H -0.000958 4 H -0.005888 5 C 0.090201 6 C 0.086701 7 H -0.047566 8 H -0.030982 9 C 0.077605 10 H -0.021860 11 H -0.036326 12 C 0.075791 13 H -0.023938 14 H -0.021632 15 H -0.033006 16 C 0.047624 17 H -0.024391 18 H -0.001433 19 H -0.005248 20 O -0.223658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.092116 5 C 0.090201 6 C 0.008153 9 C 0.019420 12 C -0.002784 16 C 0.016552 20 O -0.223658 Electronic spatial extent (au): = 1001.9222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1526 Y= -0.0605 Z= -2.0203 Tot= 2.0270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1441 YY= -44.9162 ZZ= -48.8293 XY= 0.8898 XZ= 2.8796 YZ= 0.1213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1524 YY= 1.3803 ZZ= -2.5328 XY= 0.8898 XZ= 2.8796 YZ= 0.1213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7130 YYY= -1.4016 ZZZ= -3.3060 XYY= -2.0812 XXY= 0.0874 XXZ= 0.1817 XZZ= 3.0414 YZZ= 0.2875 YYZ= 3.0060 XYZ= -0.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.6966 YYYY= -249.3485 ZZZZ= -184.2710 XXXY= 7.1808 XXXZ= 0.6076 YYYX= 3.2645 YYYZ= -1.7446 ZZZX= 3.3359 ZZZY= 1.5612 XXYY= -196.4382 XXZZ= -191.5682 YYZZ= -74.3690 XXYZ= -0.7072 YYXZ= -1.2668 ZZXY= 1.6041 N-N= 3.250100610976D+02 E-N=-1.374541854310D+03 KE= 3.096942153776D+02 Exact polarizability: 91.141 -1.754 77.528 1.333 0.782 73.649 Approx polarizability: 81.930 0.213 81.132 0.280 0.748 85.512 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00162 -7.25157 -2.58754 -2.41886 2 C(13) 0.07703 86.59870 30.90057 28.88622 3 H(1) 0.00780 34.86388 12.44030 11.62934 4 H(1) -0.00157 -7.01322 -2.50249 -2.33936 5 C(13) -0.02881 -32.39350 -11.55880 -10.80531 6 C(13) 0.00634 7.12605 2.54275 2.37700 7 H(1) -0.00038 -1.67913 -0.59916 -0.56010 8 H(1) -0.00031 -1.40175 -0.50018 -0.46757 9 C(13) -0.00163 -1.83145 -0.65351 -0.61091 10 H(1) 0.00027 1.19165 0.42521 0.39749 11 H(1) 0.00002 0.10851 0.03872 0.03619 12 C(13) -0.00014 -0.15360 -0.05481 -0.05124 13 H(1) 0.00025 1.10967 0.39596 0.37015 14 H(1) 0.00000 0.00134 0.00048 0.00045 15 H(1) 0.00023 1.01259 0.36132 0.33776 16 C(13) 0.01367 15.37258 5.48532 5.12774 17 H(1) 0.00052 2.33634 0.83366 0.77932 18 H(1) -0.00053 -2.38432 -0.85079 -0.79532 19 H(1) -0.00032 -1.42475 -0.50839 -0.47525 20 O(17) 0.03161 -19.16316 -6.83789 -6.39214 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013315 0.018083 -0.004767 2 Atom -0.000941 0.000095 0.000846 3 Atom -0.007608 -0.007912 0.015520 4 Atom 0.017607 -0.013227 -0.004380 5 Atom -0.011582 -0.009176 0.020758 6 Atom 0.019630 -0.015731 -0.003899 7 Atom 0.000072 -0.004918 0.004847 8 Atom 0.002702 0.000323 -0.003025 9 Atom 0.004515 -0.007600 0.003085 10 Atom 0.014321 -0.007878 -0.006443 11 Atom 0.002712 -0.001395 -0.001316 12 Atom 0.002861 -0.001947 -0.000913 13 Atom 0.001545 -0.001273 -0.000272 14 Atom 0.002576 -0.001202 -0.001374 15 Atom 0.002148 -0.001109 -0.001039 16 Atom -0.021115 0.016296 0.004819 17 Atom -0.005380 -0.000975 0.006354 18 Atom -0.007380 0.008489 -0.001110 19 Atom -0.001223 0.002337 -0.001113 20 Atom 0.724006 0.887471 -1.611477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005699 0.004426 0.006729 2 Atom 0.077441 0.078186 0.078733 3 Atom 0.003828 -0.000341 0.001705 4 Atom 0.003838 0.008445 0.004954 5 Atom 0.036604 -0.001326 0.005729 6 Atom -0.013612 -0.021426 0.007230 7 Atom -0.000877 -0.005111 0.001858 8 Atom -0.008092 -0.005985 0.004916 9 Atom 0.001997 -0.001471 0.002578 10 Atom 0.003428 -0.001974 0.000010 11 Atom 0.003510 -0.003614 -0.001924 12 Atom -0.000134 -0.001161 0.000204 13 Atom -0.000202 -0.001605 0.000155 14 Atom -0.001234 -0.000819 0.000269 15 Atom 0.000309 -0.000637 -0.000039 16 Atom -0.010546 0.007608 -0.031667 17 Atom 0.000010 -0.000374 -0.004625 18 Atom 0.003696 -0.000617 -0.008569 19 Atom -0.007162 0.005147 -0.007370 20 Atom 2.553111 0.566078 0.585778 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0154 -8.238 -2.940 -2.748 0.9391 -0.0933 -0.3307 1 H(1) Bbb -0.0058 -3.080 -1.099 -1.027 0.2857 -0.3228 0.9023 Bcc 0.0212 11.318 4.039 3.775 0.1909 0.9419 0.2765 Baa -0.0784 -10.518 -3.753 -3.508 -0.3918 -0.4296 0.8136 2 C(13) Bbb -0.0779 -10.449 -3.728 -3.485 0.7194 -0.6943 -0.0202 Bcc 0.1562 20.967 7.481 6.994 0.5735 0.5774 0.5811 Baa -0.0117 -6.227 -2.222 -2.077 -0.6872 0.7244 -0.0540 3 H(1) Bbb -0.0040 -2.120 -0.756 -0.707 0.7264 0.6856 -0.0472 Bcc 0.0156 8.346 2.978 2.784 -0.0028 0.0717 0.9974 Baa -0.0154 -8.241 -2.941 -2.749 -0.0019 0.9132 -0.4074 4 H(1) Bbb -0.0058 -3.112 -1.111 -1.038 -0.3680 0.3782 0.8495 Bcc 0.0213 11.353 4.051 3.787 0.9298 0.1516 0.3353 Baa -0.0474 -6.355 -2.268 -2.120 0.7146 -0.6958 0.0724 5 C(13) Bbb 0.0196 2.629 0.938 0.877 -0.3482 -0.2640 0.8995 Bcc 0.0278 3.727 1.330 1.243 0.6067 0.6679 0.4309 Baa -0.0204 -2.733 -0.975 -0.912 0.3278 0.9447 0.0118 6 C(13) Bbb -0.0165 -2.208 -0.788 -0.737 0.4553 -0.1689 0.8742 Bcc 0.0368 4.941 1.763 1.648 0.8278 -0.2812 -0.4855 Baa -0.0053 -2.807 -1.002 -0.936 -0.0223 0.9812 -0.1917 7 H(1) Bbb -0.0032 -1.681 -0.600 -0.561 0.8490 0.1199 0.5147 Bcc 0.0084 4.488 1.602 1.497 -0.5280 0.1512 0.8357 Baa -0.0068 -3.655 -1.304 -1.219 0.6820 0.3179 0.6586 8 H(1) Bbb -0.0065 -3.469 -1.238 -1.157 0.2513 0.7439 -0.6193 Bcc 0.0134 7.124 2.542 2.376 0.6868 -0.5878 -0.4274 Baa -0.0086 -1.152 -0.411 -0.384 -0.1721 0.9571 -0.2331 9 C(13) Bbb 0.0031 0.421 0.150 0.141 0.4732 0.2878 0.8326 Bcc 0.0054 0.731 0.261 0.244 0.8640 0.0330 -0.5024 Baa -0.0084 -4.507 -1.608 -1.503 -0.1607 0.9734 -0.1634 10 H(1) Bbb -0.0066 -3.505 -1.251 -1.169 0.0640 0.1755 0.9824 Bcc 0.0150 8.012 2.859 2.672 0.9849 0.1474 -0.0905 Baa -0.0035 -1.873 -0.668 -0.625 0.6283 -0.5011 0.5951 11 H(1) Bbb -0.0033 -1.750 -0.624 -0.584 -0.0355 0.7456 0.6654 Bcc 0.0068 3.623 1.293 1.209 0.7772 0.4392 -0.4507 Baa -0.0020 -0.267 -0.095 -0.089 -0.0235 0.9772 -0.2110 12 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.2748 0.2093 0.9385 Bcc 0.0032 0.429 0.153 0.143 0.9612 -0.0359 -0.2734 Baa -0.0013 -0.694 -0.248 -0.232 -0.1092 0.9437 -0.3122 13 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.4956 0.3240 0.8059 Bcc 0.0025 1.333 0.476 0.445 0.8617 -0.0668 -0.5031 Baa -0.0016 -0.844 -0.301 -0.282 0.1641 0.8662 -0.4720 14 H(1) Bbb -0.0015 -0.814 -0.291 -0.272 0.2961 0.4132 0.8612 Bcc 0.0031 1.659 0.592 0.553 0.9409 -0.2811 -0.1887 Baa -0.0012 -0.626 -0.223 -0.209 0.2080 -0.4803 0.8521 15 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 0.0127 0.8724 0.4887 Bcc 0.0023 1.227 0.438 0.409 0.9780 0.0908 -0.1876 Baa -0.0240 -3.220 -1.149 -1.074 0.9171 0.3653 0.1593 16 C(13) Bbb -0.0213 -2.856 -1.019 -0.953 -0.3494 0.5445 0.7625 Bcc 0.0453 6.075 2.168 2.027 -0.1918 0.7550 -0.6270 Baa -0.0054 -2.880 -1.028 -0.961 0.9972 0.0525 0.0524 17 H(1) Bbb -0.0032 -1.707 -0.609 -0.570 -0.0700 0.8989 0.4324 Bcc 0.0086 4.588 1.637 1.530 -0.0244 -0.4349 0.9001 Baa -0.0086 -4.612 -1.646 -1.538 0.8743 -0.3544 -0.3315 18 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 0.4576 0.3746 0.8064 Bcc 0.0141 7.515 2.682 2.507 0.1616 0.8568 -0.4897 Baa -0.0072 -3.819 -1.363 -1.274 0.4181 0.7325 0.5372 19 H(1) Bbb -0.0063 -3.367 -1.201 -1.123 0.7487 0.0571 -0.6605 Bcc 0.0135 7.186 2.564 2.397 -0.5145 0.6784 -0.5245 Baa -1.7488 126.541 45.153 42.210 -0.6997 0.7043 -0.1198 20 O(17) Bbb -1.7414 126.009 44.963 42.032 -0.1960 -0.0280 0.9802 Bcc 3.4902 -252.550 -90.116 -84.242 0.6870 0.7094 0.1577 --------------------------------------------------------------------------------- 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 --- -8.4983 -4.3165 -0.0013 -0.0010 0.0001 12.1022 Low frequencies --- 85.3688 97.9675 175.2871 Diagonal vibrational polarizability: 5.7860655 2.3456454 1.4152230 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 -- 85.3144 97.9505 175.2804 Red. masses -- 1.6806 2.5368 2.7360 Frc consts -- 0.0072 0.0143 0.0495 IR Inten -- 0.3323 1.2346 0.8191 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.11 0.04 0.00 0.13 0.21 -0.04 0.02 2 6 0.01 -0.02 0.03 0.00 -0.03 0.08 0.16 -0.08 -0.06 3 1 0.06 -0.10 0.03 -0.06 -0.11 0.07 0.33 -0.14 -0.05 4 1 0.00 0.01 -0.04 0.01 -0.03 0.11 0.08 -0.18 -0.23 5 6 0.00 0.01 -0.01 0.00 0.02 -0.05 -0.02 0.06 0.03 6 6 0.00 0.01 0.00 -0.01 0.10 -0.18 0.02 0.14 0.07 7 1 0.05 0.15 0.00 -0.02 0.31 -0.19 0.01 0.14 0.07 8 1 -0.04 -0.04 -0.12 0.00 0.03 -0.38 0.03 0.13 0.06 9 6 0.01 -0.10 0.17 -0.01 0.00 0.00 0.10 0.06 0.01 10 1 0.07 -0.40 0.21 -0.15 -0.07 -0.01 0.19 0.10 0.02 11 1 -0.05 0.02 0.45 0.10 0.03 0.06 0.20 0.06 -0.01 12 6 0.01 0.04 -0.10 -0.01 -0.08 0.16 -0.01 -0.18 -0.08 13 1 -0.04 0.41 -0.14 0.13 -0.05 0.18 -0.16 -0.31 -0.08 14 1 0.05 -0.12 -0.44 -0.15 -0.11 0.14 -0.13 -0.15 0.00 15 1 0.01 -0.08 0.08 -0.02 -0.16 0.30 0.14 -0.28 -0.23 16 6 -0.02 -0.01 -0.07 -0.13 0.00 -0.01 -0.14 0.02 0.03 17 1 -0.07 -0.08 -0.08 -0.41 -0.04 -0.05 -0.24 0.01 0.01 18 1 0.00 0.01 -0.14 -0.01 0.02 -0.20 -0.14 0.07 -0.05 19 1 -0.01 0.00 -0.04 -0.07 0.01 0.25 -0.13 -0.04 0.12 20 8 0.00 0.06 -0.01 0.16 0.01 -0.03 -0.11 0.02 0.02 4 5 6 A A A Frequencies -- 209.5991 245.4135 251.4876 Red. masses -- 1.0679 1.0955 1.1153 Frc consts -- 0.0276 0.0389 0.0416 IR Inten -- 0.0590 0.0103 0.1610 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.09 0.29 0.15 -0.05 -0.29 0.10 -0.04 -0.21 2 6 -0.02 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.01 -0.02 3 1 0.28 -0.28 0.00 -0.25 0.29 -0.04 -0.15 0.20 -0.03 4 1 -0.05 0.25 -0.37 0.02 -0.13 0.26 0.02 -0.09 0.17 5 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 -0.02 0.01 0.01 0.00 0.02 0.01 -0.02 0.05 7 1 0.00 -0.02 0.01 0.03 0.03 0.02 0.00 -0.14 0.05 8 1 0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.16 9 6 0.00 0.00 -0.01 0.01 -0.03 0.06 0.02 0.03 -0.05 10 1 0.00 0.02 -0.01 0.03 -0.09 0.07 0.02 0.12 -0.06 11 1 -0.02 -0.01 -0.02 -0.01 -0.01 0.12 0.03 -0.01 -0.13 12 6 0.02 0.03 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 13 1 -0.02 -0.05 0.00 -0.18 -0.28 -0.01 0.21 0.33 0.00 14 1 0.08 0.08 0.08 0.19 0.15 0.25 -0.15 -0.16 -0.29 15 1 -0.01 0.11 -0.09 0.02 0.20 -0.34 0.01 -0.20 0.36 16 6 0.02 0.00 0.02 -0.02 -0.01 -0.03 0.00 -0.01 -0.01 17 1 -0.34 -0.10 -0.03 -0.28 -0.10 -0.07 -0.30 -0.12 -0.05 18 1 0.27 -0.05 -0.25 0.13 -0.01 -0.25 0.19 -0.03 -0.25 19 1 0.13 0.15 0.35 0.05 0.07 0.20 0.09 0.10 0.26 20 8 -0.02 -0.03 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 7 8 9 A A A Frequencies -- 318.7748 333.1369 348.5288 Red. masses -- 2.9160 3.4029 2.5208 Frc consts -- 0.1746 0.2225 0.1804 IR Inten -- 0.1243 2.5944 0.9046 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.03 0.00 -0.10 0.03 0.27 -0.37 0.09 -0.05 2 6 -0.08 0.05 -0.01 -0.11 -0.01 0.19 -0.10 0.15 -0.05 3 1 -0.07 0.04 -0.01 -0.31 -0.12 0.18 -0.01 0.16 -0.04 4 1 -0.05 0.14 -0.01 -0.04 0.09 0.34 -0.05 0.39 -0.13 5 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.03 6 6 0.02 -0.05 -0.02 0.04 0.14 -0.06 0.05 0.03 0.09 7 1 -0.02 -0.08 -0.03 0.00 0.34 -0.07 0.11 -0.07 0.10 8 1 -0.05 -0.06 -0.03 0.12 0.08 -0.26 0.06 0.07 0.20 9 6 0.13 -0.12 -0.06 0.11 0.08 0.01 0.05 0.09 0.05 10 1 0.12 -0.11 -0.07 0.11 0.03 0.01 0.10 0.13 0.05 11 1 0.10 -0.11 -0.05 0.19 0.10 0.05 0.05 0.07 0.01 12 6 0.25 0.03 0.03 0.08 -0.02 0.00 -0.02 -0.03 -0.02 13 1 0.39 0.03 0.05 0.06 -0.07 0.00 -0.09 -0.01 -0.03 14 1 0.40 0.07 0.08 0.03 -0.01 0.03 -0.12 -0.06 -0.06 15 1 0.09 0.20 0.09 0.13 -0.05 -0.04 0.08 -0.15 -0.03 16 6 -0.19 -0.01 0.06 0.10 0.00 -0.09 -0.11 -0.09 -0.11 17 1 -0.12 0.10 0.07 0.20 -0.10 -0.08 0.00 -0.23 -0.10 18 1 -0.37 0.08 0.16 0.15 -0.03 -0.10 -0.30 0.09 -0.15 19 1 -0.26 -0.23 0.01 0.11 0.13 -0.20 -0.19 -0.24 -0.28 20 8 -0.09 0.07 -0.01 -0.20 -0.18 -0.04 0.13 -0.11 0.03 10 11 12 A A A Frequencies -- 414.6780 433.0968 527.3993 Red. masses -- 2.4771 2.9560 3.3579 Frc consts -- 0.2510 0.3267 0.5503 IR Inten -- 0.6861 1.8583 1.8039 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.07 0.28 0.27 0.08 0.02 0.06 0.16 0.11 2 6 0.01 -0.03 0.09 0.15 0.06 0.02 0.17 0.18 0.11 3 1 -0.13 -0.24 0.09 0.31 0.10 0.03 0.07 0.16 0.10 4 1 0.02 -0.05 0.17 0.05 -0.12 -0.11 0.24 0.32 0.20 5 6 0.00 0.10 -0.13 -0.03 0.16 0.12 0.23 0.00 0.01 6 6 0.01 -0.06 0.10 -0.12 -0.02 -0.01 0.11 -0.10 -0.08 7 1 0.18 -0.41 0.12 -0.26 0.01 -0.02 0.08 -0.04 -0.08 8 1 -0.15 0.05 0.46 -0.23 -0.04 -0.04 0.14 -0.11 -0.12 9 6 0.00 -0.02 0.04 -0.05 -0.12 -0.08 -0.08 -0.02 -0.02 10 1 0.03 0.03 0.04 -0.05 -0.11 -0.08 -0.18 -0.06 -0.03 11 1 -0.04 -0.03 0.00 -0.07 -0.11 -0.06 -0.17 -0.03 -0.02 12 6 0.00 0.00 0.00 0.04 0.02 0.02 -0.13 0.01 0.00 13 1 -0.04 0.02 -0.01 0.18 0.04 0.04 -0.16 -0.01 0.00 14 1 0.02 -0.01 -0.03 0.16 0.05 0.05 -0.17 0.00 0.00 15 1 0.01 0.00 -0.02 -0.12 0.17 0.10 -0.08 -0.04 -0.02 16 6 -0.07 0.16 0.00 -0.02 0.08 -0.14 -0.03 -0.07 0.03 17 1 -0.14 0.36 -0.01 0.05 -0.20 -0.14 -0.18 -0.04 0.02 18 1 -0.09 0.12 0.10 -0.07 0.23 -0.31 -0.24 0.15 -0.03 19 1 -0.06 0.07 0.11 -0.05 0.13 -0.32 -0.09 -0.42 0.15 20 8 0.05 -0.11 -0.15 0.01 -0.15 0.10 -0.15 0.00 -0.06 13 14 15 A A A Frequencies -- 749.9477 780.7296 867.2384 Red. masses -- 1.1450 3.0464 1.4789 Frc consts -- 0.3794 1.0940 0.6553 IR Inten -- 2.1190 0.9401 1.2732 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.01 -0.13 -0.15 -0.11 -0.11 -0.07 -0.03 2 6 -0.01 -0.02 0.00 -0.11 -0.12 -0.04 -0.02 -0.05 -0.01 3 1 -0.01 0.00 0.00 -0.01 -0.03 -0.04 -0.03 0.02 -0.01 4 1 -0.01 -0.02 0.00 -0.14 -0.15 -0.11 0.02 0.06 0.01 5 6 0.01 0.00 0.01 0.05 -0.01 0.09 0.07 0.00 0.03 6 6 0.02 -0.05 0.04 0.19 -0.15 -0.09 -0.04 0.01 0.14 7 1 0.05 0.38 0.02 0.15 -0.13 -0.09 -0.18 0.39 0.11 8 1 -0.02 -0.20 -0.35 0.33 -0.13 -0.08 0.02 -0.12 -0.23 9 6 0.00 -0.03 0.06 0.02 0.05 -0.02 -0.01 -0.01 -0.05 10 1 -0.02 0.51 0.00 -0.06 -0.22 0.00 0.34 -0.14 0.00 11 1 0.01 -0.24 -0.45 -0.17 0.11 0.17 -0.23 0.03 0.10 12 6 0.00 0.00 0.01 -0.03 0.03 0.00 -0.03 0.01 -0.05 13 1 -0.20 0.17 -0.03 -0.06 -0.12 0.01 0.39 -0.20 0.03 14 1 0.16 -0.06 -0.16 -0.31 0.03 0.07 -0.23 0.11 0.22 15 1 0.01 0.03 -0.08 0.14 -0.18 -0.02 -0.16 0.02 0.22 16 6 -0.01 0.04 -0.02 -0.03 0.22 -0.07 0.03 0.02 -0.02 17 1 -0.04 0.09 -0.03 -0.09 0.13 -0.08 -0.10 0.15 -0.04 18 1 -0.04 0.07 0.00 -0.12 0.37 -0.17 -0.09 0.10 0.02 19 1 -0.02 -0.01 0.01 -0.06 0.14 -0.09 0.01 -0.18 0.11 20 8 0.01 0.00 0.00 -0.03 0.00 0.12 0.02 0.00 -0.06 16 17 18 A A A Frequencies -- 897.6230 912.4384 946.2346 Red. masses -- 2.2457 2.0957 1.4095 Frc consts -- 1.0661 1.0280 0.7436 IR Inten -- 1.4308 3.8565 0.4981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.13 -0.08 0.17 0.00 -0.08 -0.25 -0.22 -0.26 2 6 -0.11 -0.11 -0.03 -0.06 0.01 0.06 0.03 -0.02 0.10 3 1 0.00 -0.01 -0.03 0.38 0.24 0.08 0.35 0.46 0.11 4 1 -0.10 -0.07 -0.05 -0.23 -0.28 -0.22 0.01 0.15 -0.16 5 6 0.14 0.09 0.11 -0.02 0.09 0.11 -0.03 -0.05 0.05 6 6 0.03 0.12 -0.01 -0.05 -0.10 -0.03 0.04 0.02 0.00 7 1 0.00 -0.15 0.01 -0.12 0.01 -0.04 0.04 -0.02 0.00 8 1 -0.01 0.21 0.24 -0.10 -0.12 -0.09 0.12 0.04 0.05 9 6 0.00 -0.08 -0.03 0.01 0.08 0.04 0.01 -0.02 -0.02 10 1 -0.15 -0.01 -0.05 -0.05 0.05 0.04 0.02 -0.03 -0.01 11 1 0.27 -0.07 -0.07 -0.17 0.06 0.04 0.11 -0.01 0.00 12 6 -0.08 -0.03 0.02 0.09 0.03 0.01 -0.04 -0.01 0.00 13 1 -0.11 0.21 -0.01 -0.10 -0.11 -0.01 0.01 0.06 0.00 14 1 0.32 -0.04 -0.09 -0.23 -0.02 -0.02 0.09 0.00 0.00 15 1 -0.29 0.26 -0.01 0.38 -0.28 -0.11 -0.16 0.12 0.03 16 6 0.05 0.00 0.07 0.01 -0.05 0.07 -0.07 0.02 -0.05 17 1 0.02 -0.34 0.06 0.06 -0.27 0.07 0.07 0.24 -0.03 18 1 -0.11 0.28 -0.18 0.00 0.03 -0.06 0.15 -0.28 0.15 19 1 -0.03 -0.20 -0.05 0.00 -0.04 -0.04 0.02 0.33 0.00 20 8 0.00 0.01 -0.08 0.02 0.01 -0.16 0.00 0.00 -0.06 19 20 21 A A A Frequencies -- 959.3078 1002.5029 1059.2196 Red. masses -- 1.5789 1.3901 2.3014 Frc consts -- 0.8561 0.8231 1.5213 IR Inten -- 1.3332 4.2335 0.6720 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.17 0.11 -0.29 -0.11 0.01 -0.15 -0.06 0.02 2 6 -0.02 0.06 -0.01 0.08 -0.05 -0.04 0.01 -0.05 -0.04 3 1 0.02 -0.12 0.00 -0.25 -0.06 -0.05 -0.16 -0.03 -0.05 4 1 -0.10 -0.20 -0.01 0.28 0.38 0.23 0.09 0.14 0.07 5 6 -0.08 0.03 -0.01 0.03 -0.05 0.03 0.02 0.12 0.01 6 6 0.12 -0.02 0.01 -0.03 0.00 0.02 -0.02 -0.03 -0.03 7 1 0.38 0.11 0.02 -0.06 0.01 0.02 -0.20 -0.07 -0.04 8 1 0.07 -0.06 -0.09 -0.11 -0.02 -0.02 -0.39 -0.07 -0.03 9 6 0.04 -0.05 -0.02 -0.03 0.00 0.01 0.21 -0.08 -0.03 10 1 0.27 0.01 0.00 -0.07 0.01 0.00 0.22 -0.04 -0.04 11 1 -0.05 -0.09 -0.08 -0.14 -0.02 -0.02 0.15 -0.10 -0.05 12 6 -0.09 0.01 -0.03 0.04 0.01 0.00 -0.11 0.14 0.07 13 1 0.19 -0.05 0.02 -0.01 -0.06 0.00 -0.39 0.02 0.05 14 1 -0.11 0.09 0.13 -0.09 -0.01 -0.01 -0.44 0.08 0.02 15 1 -0.26 0.11 0.16 0.15 -0.11 -0.03 0.12 -0.11 -0.04 16 6 -0.05 -0.02 0.08 -0.07 0.06 0.07 -0.02 -0.07 -0.02 17 1 0.17 -0.39 0.09 0.18 -0.38 0.08 0.04 0.14 0.00 18 1 0.12 -0.07 -0.09 0.12 0.05 -0.18 0.08 -0.25 0.15 19 1 -0.04 0.27 -0.20 -0.06 0.38 -0.26 0.03 0.06 0.07 20 8 0.01 0.00 -0.03 0.01 0.01 -0.05 0.00 0.00 0.02 22 23 24 A A A Frequencies -- 1075.8804 1106.5807 1152.7576 Red. masses -- 1.7283 1.7630 2.3839 Frc consts -- 1.1787 1.2720 1.8664 IR Inten -- 3.4320 0.3327 5.0675 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.15 -0.14 -0.15 -0.16 -0.19 -0.06 0.02 0.12 2 6 -0.02 -0.06 0.02 0.03 -0.02 0.07 0.00 -0.04 -0.06 3 1 0.04 0.13 0.01 0.16 0.19 0.07 -0.19 -0.09 -0.07 4 1 -0.02 0.06 -0.08 0.00 0.06 -0.11 0.10 0.11 0.12 5 6 0.04 0.12 -0.04 -0.02 -0.08 -0.09 0.06 0.14 0.08 6 6 0.05 0.08 -0.04 -0.11 -0.03 -0.09 -0.04 -0.14 -0.10 7 1 0.49 -0.01 -0.01 0.22 -0.16 -0.06 -0.05 -0.10 -0.09 8 1 -0.36 0.09 0.11 -0.30 -0.01 0.03 -0.10 -0.13 -0.05 9 6 -0.10 -0.05 0.04 0.08 0.03 0.08 -0.01 0.16 0.11 10 1 -0.07 0.14 0.02 0.37 0.20 0.09 0.18 0.19 0.13 11 1 -0.41 -0.16 -0.18 0.17 -0.01 -0.05 0.17 0.16 0.08 12 6 0.07 0.01 -0.05 -0.05 0.02 -0.03 -0.02 -0.10 -0.07 13 1 0.20 -0.19 -0.02 0.15 -0.03 0.00 0.37 0.05 -0.02 14 1 -0.17 0.04 0.07 -0.07 0.08 0.11 0.31 0.02 0.10 15 1 0.13 -0.14 0.06 -0.14 0.05 0.11 -0.33 0.20 0.13 16 6 0.01 -0.06 -0.01 0.06 0.06 0.05 -0.05 -0.06 -0.02 17 1 0.03 0.07 0.00 -0.08 -0.22 0.01 0.10 0.12 0.01 18 1 0.04 -0.15 0.09 -0.13 0.36 -0.20 0.10 -0.27 0.13 19 1 0.04 -0.01 0.07 -0.04 -0.22 -0.08 0.03 0.18 0.05 20 8 -0.02 -0.01 0.06 -0.01 0.00 0.03 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1197.3493 1242.0031 1294.5622 Red. masses -- 2.5029 2.2429 1.4079 Frc consts -- 2.1142 2.0385 1.3901 IR Inten -- 0.5634 13.3980 5.0292 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.19 0.07 -0.01 0.10 0.22 0.06 0.08 0.13 2 6 -0.08 0.08 -0.02 0.04 0.00 -0.05 0.00 0.00 -0.04 3 1 0.16 -0.23 0.00 -0.12 0.00 -0.05 0.04 -0.02 -0.02 4 1 -0.18 -0.34 0.02 0.17 0.17 0.21 0.08 0.05 0.17 5 6 0.22 -0.18 0.06 -0.16 -0.03 0.18 -0.02 -0.05 0.11 6 6 -0.09 0.08 -0.04 0.03 0.04 -0.09 -0.05 0.01 -0.03 7 1 -0.10 -0.18 -0.02 -0.04 -0.21 -0.07 0.60 0.02 0.00 8 1 -0.19 0.12 0.13 0.34 0.17 0.18 -0.19 0.02 0.02 9 6 0.01 -0.05 0.07 0.00 -0.08 0.10 -0.02 0.02 -0.07 10 1 0.05 0.19 0.05 -0.08 0.24 0.06 0.51 -0.08 -0.01 11 1 0.02 -0.13 -0.13 0.10 -0.20 -0.20 -0.26 0.07 0.08 12 6 0.00 0.04 -0.04 0.00 0.05 -0.07 0.00 -0.02 0.08 13 1 0.11 -0.13 -0.01 0.17 -0.19 -0.02 -0.18 0.13 0.03 14 1 -0.18 0.08 0.09 -0.22 0.11 0.13 0.13 -0.11 -0.15 15 1 0.03 -0.07 0.09 0.01 -0.10 0.14 0.07 0.04 -0.16 16 6 -0.09 0.04 -0.05 0.07 0.01 -0.04 0.02 0.01 -0.04 17 1 0.15 0.17 -0.02 -0.18 0.14 -0.07 -0.04 0.09 -0.04 18 1 0.13 -0.18 0.03 -0.15 0.11 0.10 -0.07 0.02 0.07 19 1 -0.01 0.29 -0.01 0.04 -0.22 0.13 0.03 -0.02 0.09 20 8 -0.01 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 -0.03 28 29 30 A A A Frequencies -- 1326.8823 1348.1484 1382.2841 Red. masses -- 1.3587 1.1365 1.2559 Frc consts -- 1.4094 1.2170 1.4139 IR Inten -- 2.6510 1.1019 9.1646 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.03 -0.04 -0.07 0.38 0.15 0.26 2 6 -0.01 -0.02 0.00 0.01 0.00 0.02 -0.08 -0.07 -0.04 3 1 0.03 0.03 0.00 -0.08 -0.01 0.01 0.36 0.36 -0.01 4 1 0.02 0.06 0.02 -0.04 -0.02 -0.12 0.15 0.39 0.22 5 6 0.04 0.05 -0.02 0.02 0.04 -0.04 0.01 0.01 -0.05 6 6 -0.11 -0.04 0.02 0.00 0.02 -0.04 -0.02 0.00 0.00 7 1 0.42 0.10 0.04 -0.36 -0.13 -0.06 -0.02 -0.01 0.00 8 1 0.49 0.01 -0.03 0.48 0.13 0.09 0.15 0.02 0.00 9 6 -0.07 -0.04 -0.02 -0.04 -0.03 0.02 0.03 0.00 0.01 10 1 0.10 0.02 -0.01 0.62 0.12 0.08 -0.08 0.00 -0.01 11 1 0.63 0.03 0.05 -0.32 -0.09 -0.07 -0.12 -0.02 -0.02 12 6 0.01 0.06 0.00 0.01 0.00 0.04 0.00 0.00 0.00 13 1 0.01 -0.14 0.01 -0.09 0.02 0.02 0.00 0.02 0.00 14 1 -0.10 0.02 -0.04 0.07 -0.05 -0.07 0.01 0.01 0.02 15 1 0.16 -0.13 0.00 0.06 -0.02 -0.04 -0.02 0.01 0.01 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.06 0.04 17 1 0.09 -0.06 0.01 0.03 -0.02 0.02 -0.07 0.23 0.03 18 1 0.09 -0.10 0.01 0.03 -0.02 -0.04 -0.09 0.17 -0.19 19 1 -0.03 -0.05 0.03 -0.01 0.05 -0.04 0.02 0.23 -0.18 20 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 31 32 33 A A A Frequencies -- 1400.8297 1416.8405 1421.4467 Red. masses -- 1.3185 1.3415 1.2781 Frc consts -- 1.5244 1.5866 1.5215 IR Inten -- 1.8391 2.1233 2.4631 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 0.02 0.19 0.09 0.16 -0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.01 -0.04 -0.04 -0.02 0.00 0.01 0.00 3 1 0.09 0.06 0.00 0.23 0.20 -0.01 -0.02 -0.04 0.00 4 1 0.05 0.10 0.06 0.08 0.18 0.15 -0.01 -0.01 -0.02 5 6 0.01 0.02 -0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.08 0.01 0.00 0.10 0.01 0.00 -0.02 0.00 0.00 7 1 0.14 -0.08 0.01 -0.32 -0.06 -0.02 0.04 0.02 0.01 8 1 0.32 0.02 -0.07 -0.34 -0.06 -0.04 0.06 0.02 0.02 9 6 0.10 0.01 0.01 -0.09 0.00 0.00 0.05 0.00 0.00 10 1 -0.25 -0.03 -0.02 0.27 0.02 0.03 -0.13 -0.04 -0.02 11 1 -0.43 -0.05 -0.05 0.25 0.03 0.01 -0.15 -0.03 -0.04 12 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.14 0.05 0.02 13 1 -0.06 0.12 -0.03 0.09 -0.09 0.03 0.52 -0.16 0.12 14 1 -0.03 0.02 0.10 0.09 -0.03 -0.10 0.53 0.01 -0.19 15 1 -0.12 0.08 0.04 0.10 -0.08 -0.05 0.33 -0.37 -0.21 16 6 -0.03 0.08 -0.04 -0.01 0.08 -0.03 0.00 0.00 0.00 17 1 0.18 -0.39 -0.01 0.08 -0.33 -0.02 0.00 0.00 0.00 18 1 0.16 -0.25 0.22 0.15 -0.20 0.18 -0.02 0.01 0.01 19 1 -0.04 -0.31 0.26 -0.06 -0.31 0.15 0.01 0.02 0.01 20 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1470.8501 1482.0503 1491.1243 Red. masses -- 1.0599 1.0738 1.0573 Frc consts -- 1.3510 1.3897 1.3851 IR Inten -- 0.6473 0.4589 5.3447 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.12 0.36 -0.02 0.11 0.32 0.25 -0.04 -0.20 2 6 0.03 -0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.02 3 1 -0.35 0.39 -0.03 -0.25 0.33 -0.03 -0.05 -0.14 0.02 4 1 -0.10 -0.08 -0.33 -0.07 -0.09 -0.22 0.03 0.25 -0.13 5 6 0.00 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.01 0.00 6 6 0.00 0.04 0.02 -0.01 -0.04 -0.03 0.01 -0.03 -0.02 7 1 0.05 -0.33 0.04 -0.01 0.50 -0.05 -0.05 0.30 -0.03 8 1 -0.02 -0.10 -0.31 -0.04 0.15 0.47 -0.04 0.08 0.28 9 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 1 -0.01 0.10 -0.02 -0.02 -0.15 0.01 0.00 0.03 -0.01 11 1 0.01 0.04 0.10 -0.03 -0.05 -0.13 0.02 0.01 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.09 0.00 14 1 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 -0.07 15 1 0.01 0.00 -0.02 -0.01 0.02 0.00 -0.04 0.03 0.05 16 6 -0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.03 17 1 0.31 0.08 0.04 -0.05 0.03 0.00 0.44 -0.06 0.04 18 1 -0.03 0.11 -0.18 0.19 -0.11 -0.05 -0.24 0.22 -0.08 19 1 0.04 0.00 0.24 -0.08 -0.16 -0.15 0.13 0.14 0.49 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 -- 1494.4851 1500.9035 1505.8220 Red. masses -- 1.0496 1.0485 1.0391 Frc consts -- 1.3812 1.3917 1.3882 IR Inten -- 4.8037 1.6618 9.6591 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.03 0.05 -0.02 0.01 0.04 0.06 -0.01 -0.05 2 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.30 -0.04 0.00 0.00 0.03 0.00 -0.02 -0.04 0.00 4 1 0.04 -0.26 0.38 -0.01 -0.03 0.00 0.01 0.06 -0.03 5 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.04 0.06 -0.01 0.00 0.05 -0.01 -0.03 0.01 0.00 8 1 0.01 0.02 0.06 0.00 0.01 0.05 0.03 0.01 0.02 9 6 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.00 -0.02 0.01 10 1 0.00 0.05 -0.01 -0.10 0.45 -0.07 -0.05 0.09 0.00 11 1 -0.05 0.01 0.04 -0.13 0.16 0.42 0.03 0.00 0.05 12 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 -0.02 0.04 13 1 0.00 -0.03 0.00 -0.06 -0.47 0.05 0.45 0.18 0.06 14 1 0.01 -0.01 -0.03 0.01 -0.18 -0.41 -0.45 -0.14 -0.15 15 1 -0.01 0.01 0.00 -0.18 0.16 0.14 0.01 0.35 -0.60 16 6 -0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.39 0.27 0.07 -0.13 -0.04 -0.02 0.01 0.03 0.00 18 1 0.23 0.05 -0.43 0.03 -0.06 0.08 0.04 -0.01 -0.03 19 1 -0.06 -0.25 0.12 -0.02 0.00 -0.11 -0.02 -0.04 -0.02 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 -- 1512.9961 1517.9744 3033.7739 Red. masses -- 1.0852 1.0612 1.0587 Frc consts -- 1.4636 1.4407 5.7411 IR Inten -- 3.9611 12.8382 15.0063 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.00 -0.05 0.35 -0.04 -0.26 0.01 -0.03 0.01 2 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 3 1 -0.04 -0.03 0.00 -0.16 -0.21 0.02 0.00 0.00 -0.04 4 1 0.00 0.08 -0.06 0.02 0.35 -0.23 -0.02 0.01 0.01 5 6 0.00 0.00 0.01 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.05 -0.04 7 1 -0.01 0.11 -0.01 0.06 -0.11 0.01 -0.04 0.02 0.75 8 1 -0.03 0.03 0.10 -0.05 -0.04 -0.10 -0.06 0.54 -0.22 9 6 -0.01 -0.06 -0.04 0.00 0.02 0.00 0.00 0.01 0.01 10 1 -0.01 0.47 -0.08 0.00 -0.08 0.01 0.02 -0.02 -0.19 11 1 -0.03 0.16 0.45 -0.03 -0.01 -0.06 0.01 -0.13 0.06 12 6 -0.02 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.42 -0.05 -0.05 -0.12 0.01 0.00 -0.01 -0.06 14 1 0.07 0.19 0.41 0.06 -0.03 -0.08 0.00 -0.06 0.03 15 1 0.16 -0.22 -0.05 -0.04 0.00 0.09 0.05 0.04 0.02 16 6 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 17 1 -0.02 0.03 0.00 0.04 0.28 0.03 0.01 0.00 -0.09 18 1 0.08 -0.04 -0.03 0.36 -0.12 -0.29 0.04 0.04 0.03 19 1 -0.04 -0.08 -0.06 -0.14 -0.34 -0.20 -0.07 0.01 0.02 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 -- 3041.5462 3049.2955 3053.9519 Red. masses -- 1.0367 1.0590 1.0365 Frc consts -- 5.6504 5.8014 5.6956 IR Inten -- 32.0315 27.1336 20.2699 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.01 -0.04 0.02 0.02 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.13 4 1 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.10 0.03 0.03 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 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.07 -0.01 0.01 0.23 0.00 0.00 0.06 8 1 0.00 0.04 -0.02 -0.01 0.12 -0.05 -0.01 0.04 -0.01 9 6 0.00 0.01 0.01 0.01 -0.06 -0.03 0.00 0.01 0.01 10 1 0.01 -0.01 -0.09 -0.07 0.05 0.66 0.02 -0.02 -0.17 11 1 0.00 -0.05 0.02 -0.04 0.61 -0.28 0.00 -0.06 0.03 12 6 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.06 0.63 0.00 0.00 0.02 0.00 0.00 0.01 14 1 -0.05 0.52 -0.25 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.35 -0.29 -0.17 -0.09 -0.08 -0.05 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 17 1 0.00 0.00 -0.02 -0.01 0.00 0.08 -0.09 -0.01 0.64 18 1 0.01 0.01 0.01 -0.06 -0.07 -0.04 -0.29 -0.32 -0.21 19 1 -0.02 0.00 0.00 0.07 -0.01 -0.01 0.49 -0.11 -0.11 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 -- 3059.5873 3072.3243 3091.8416 Red. masses -- 1.0328 1.1007 1.1039 Frc consts -- 5.6961 6.1214 6.2173 IR Inten -- 15.7654 3.0954 11.9816 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.47 -0.20 0.01 -0.02 0.01 0.01 -0.03 0.01 2 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.01 0.63 0.00 0.00 0.01 0.00 0.00 0.01 4 1 0.47 -0.15 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.04 0.05 0.00 -0.04 0.05 7 1 0.00 0.00 0.06 0.03 -0.03 -0.42 0.02 -0.02 -0.40 8 1 -0.01 0.06 -0.02 -0.07 0.57 -0.21 -0.05 0.45 -0.17 9 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 -0.03 0.05 10 1 0.00 0.00 0.00 -0.05 0.05 0.45 0.04 -0.04 -0.39 11 1 0.00 0.02 -0.01 0.03 -0.40 0.17 -0.02 0.41 -0.17 12 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 13 1 0.00 0.00 0.01 0.02 -0.01 -0.12 -0.04 0.04 0.32 14 1 0.00 0.00 0.00 -0.01 0.14 -0.06 0.03 -0.32 0.14 15 1 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.13 -0.01 0.00 0.06 0.00 0.00 -0.03 18 1 -0.07 -0.08 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.10 -0.02 -0.02 0.02 -0.01 -0.01 -0.05 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 -- 3114.0787 3120.8061 3133.0249 Red. masses -- 1.1032 1.1016 1.1018 Frc consts -- 6.3030 6.3216 6.3723 IR Inten -- 57.5211 34.7269 15.4788 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.12 0.00 0.00 -0.03 0.00 0.00 0.03 8 1 0.01 -0.12 0.04 0.00 0.04 -0.02 0.00 -0.01 0.00 9 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.04 0.04 0.34 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 -0.29 0.12 -0.01 0.14 -0.06 0.00 0.04 -0.02 12 6 -0.01 0.02 -0.08 -0.04 -0.08 -0.02 0.00 0.00 0.00 13 1 -0.09 0.07 0.64 -0.03 0.00 0.17 0.00 0.00 0.00 14 1 0.04 -0.46 0.20 -0.06 0.45 -0.22 0.00 0.02 -0.01 15 1 0.19 0.15 0.07 0.60 0.48 0.29 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.08 17 1 0.00 0.00 0.02 0.00 0.00 -0.03 -0.09 -0.02 0.72 18 1 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.27 0.30 0.17 19 1 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.49 0.11 0.09 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 -- 3142.8414 3145.6814 3156.4871 Red. masses -- 1.1029 1.1025 1.1045 Frc consts -- 6.4185 6.4278 6.4838 IR Inten -- 16.1496 20.3811 22.0137 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 -0.02 0.10 -0.44 0.16 0.13 -0.62 0.26 2 6 -0.01 0.00 0.02 0.03 0.03 -0.08 -0.06 0.07 0.00 3 1 0.01 0.00 -0.17 -0.04 0.02 0.72 -0.01 0.01 -0.02 4 1 0.13 -0.04 -0.04 -0.38 0.12 0.10 0.66 -0.20 -0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.08 0.03 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 17 1 0.02 0.01 -0.03 -0.01 0.00 0.08 0.00 0.00 -0.03 18 1 -0.43 -0.50 -0.31 -0.07 -0.08 -0.05 0.02 0.02 0.01 19 1 -0.60 0.15 0.14 -0.19 0.05 0.04 0.07 -0.02 -0.02 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 -- 400.119341243.061211288.72088 X 0.99981 -0.00211 0.01925 Y 0.00181 0.99988 0.01555 Z -0.01928 -0.01551 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21647 0.06968 0.06721 Rotational constants (GHZ): 4.51051 1.45185 1.40041 Zero-point vibrational energy 473559.2 (Joules/Mol) 113.18336 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.75 140.93 252.19 301.57 353.09 (Kelvin) 361.83 458.65 479.31 501.45 596.63 623.13 758.81 1079.01 1123.29 1247.76 1291.48 1312.79 1361.42 1380.23 1442.38 1523.98 1547.95 1592.12 1658.56 1722.72 1786.96 1862.58 1909.09 1939.68 1988.80 2015.48 2038.51 2045.14 2116.22 2132.34 2145.39 2150.23 2159.46 2166.54 2176.86 2184.02 4364.92 4376.10 4387.25 4393.95 4402.06 4420.38 4448.46 4480.46 4490.14 4507.72 4521.84 4525.93 4541.48 Zero-point correction= 0.180369 (Hartree/Particle) Thermal correction to Energy= 0.189448 Thermal correction to Enthalpy= 0.190392 Thermal correction to Gibbs Free Energy= 0.146618 Sum of electronic and zero-point Energies= -311.470757 Sum of electronic and thermal Energies= -311.461678 Sum of electronic and thermal Enthalpies= -311.460734 Sum of electronic and thermal Free Energies= -311.504508 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.881 33.096 92.132 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.952 Vibrational 117.103 27.134 23.052 Vibration 1 0.601 1.959 3.765 Vibration 2 0.603 1.951 3.495 Vibration 3 0.627 1.873 2.378 Vibration 4 0.642 1.826 2.047 Vibration 5 0.660 1.770 1.763 Vibration 6 0.663 1.760 1.720 Vibration 7 0.705 1.638 1.316 Vibration 8 0.715 1.609 1.245 Vibration 9 0.726 1.578 1.173 Vibration 10 0.778 1.438 0.910 Vibration 11 0.794 1.398 0.849 Vibration 12 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.363650D-67 -67.439316 -155.284765 Total V=0 0.334630D+16 15.524565 35.746631 Vib (Bot) 0.158791D-80 -80.799174 -186.046973 Vib (Bot) 1 0.241189D+01 0.382357 0.880409 Vib (Bot) 2 0.209604D+01 0.321400 0.740050 Vib (Bot) 3 0.114773D+01 0.059838 0.137782 Vib (Bot) 4 0.947753D+00 -0.023305 -0.053661 Vib (Bot) 5 0.796992D+00 -0.098546 -0.226910 Vib (Bot) 6 0.775521D+00 -0.110407 -0.254220 Vib (Bot) 7 0.590134D+00 -0.229049 -0.527405 Vib (Bot) 8 0.559784D+00 -0.251979 -0.580204 Vib (Bot) 9 0.529871D+00 -0.275829 -0.635121 Vib (Bot) 10 0.425152D+00 -0.371456 -0.855310 Vib (Bot) 11 0.401335D+00 -0.396493 -0.912958 Vib (Bot) 12 0.303975D+00 -0.517162 -1.190811 Vib (V=0) 0.146119D+03 2.164707 4.984423 Vib (V=0) 1 0.296317D+01 0.471756 1.086259 Vib (V=0) 2 0.265485D+01 0.424040 0.976389 Vib (V=0) 3 0.175191D+01 0.243511 0.560706 Vib (V=0) 4 0.157156D+01 0.196330 0.452067 Vib (V=0) 5 0.144085D+01 0.158618 0.365232 Vib (V=0) 6 0.142273D+01 0.153123 0.352578 Vib (V=0) 7 0.127347D+01 0.104989 0.241747 Vib (V=0) 8 0.125057D+01 0.097109 0.223601 Vib (V=0) 9 0.122854D+01 0.089388 0.205823 Vib (V=0) 10 0.115632D+01 0.063077 0.145241 Vib (V=0) 11 0.114115D+01 0.057342 0.132034 Vib (V=0) 12 0.108515D+01 0.035490 0.081718 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.286594D+06 5.457267 12.565821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000310 0.000005539 0.000001005 2 6 -0.000025170 -0.000031415 -0.000014294 3 1 0.000002420 0.000003938 0.000006375 4 1 0.000005805 -0.000000404 0.000002371 5 6 0.000010481 0.000013366 0.000041541 6 6 0.000001477 -0.000012070 -0.000007790 7 1 -0.000000930 0.000001275 0.000002635 8 1 -0.000002345 0.000007600 0.000001390 9 6 -0.000002809 0.000006805 0.000003469 10 1 0.000001021 -0.000001795 -0.000004307 11 1 -0.000000317 -0.000004869 0.000000016 12 6 0.000007921 -0.000002164 -0.000002104 13 1 -0.000000075 0.000000830 0.000003636 14 1 0.000000412 0.000003751 -0.000001319 15 1 0.000000798 -0.000001167 -0.000001658 16 6 -0.000001323 0.000016020 -0.000011696 17 1 -0.000001519 -0.000001049 0.000004121 18 1 -0.000003497 -0.000002027 -0.000002988 19 1 0.000005168 -0.000002251 0.000001551 20 8 0.000002793 0.000000087 -0.000021955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041541 RMS 0.000009522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028528 RMS 0.000004654 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 --- 0.00149 0.00214 0.00267 0.00290 0.00385 Eigenvalues --- 0.03283 0.03617 0.03784 0.03890 0.03983 Eigenvalues --- 0.04393 0.04515 0.04530 0.04568 0.04576 Eigenvalues --- 0.04581 0.04875 0.05731 0.07069 0.07445 Eigenvalues --- 0.09842 0.11628 0.12043 0.12211 0.12357 Eigenvalues --- 0.13043 0.13553 0.13857 0.14166 0.14808 Eigenvalues --- 0.15978 0.17543 0.17786 0.19175 0.22317 Eigenvalues --- 0.25676 0.27113 0.27430 0.29661 0.31623 Eigenvalues --- 0.32927 0.33202 0.33574 0.33594 0.33851 Eigenvalues --- 0.33975 0.34068 0.34266 0.34344 0.34589 Eigenvalues --- 0.34650 0.34876 0.35018 0.37882 Angle between quadratic step and forces= 73.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019879 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00001 0.00000 -0.00002 -0.00002 2.05605 R2 2.05948 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R3 2.05582 0.00000 0.00000 -0.00002 -0.00002 2.05580 R4 2.93378 0.00003 0.00000 0.00018 0.00018 2.93397 R5 2.90699 0.00001 0.00000 0.00004 0.00004 2.90703 R6 2.89741 0.00001 0.00000 0.00005 0.00005 2.89746 R7 2.58899 -0.00002 0.00000 -0.00013 -0.00013 2.58887 R8 2.06760 0.00000 0.00000 -0.00001 -0.00001 2.06759 R9 2.06533 -0.00001 0.00000 -0.00002 -0.00002 2.06531 R10 2.88074 0.00001 0.00000 0.00002 0.00002 2.88076 R11 2.06425 0.00000 0.00000 -0.00001 -0.00001 2.06424 R12 2.06366 0.00000 0.00000 -0.00002 -0.00002 2.06364 R13 2.87806 0.00001 0.00000 0.00002 0.00002 2.87808 R14 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06300 R15 2.06213 0.00000 0.00000 -0.00001 -0.00001 2.06212 R16 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R17 2.06127 0.00000 0.00000 -0.00002 -0.00002 2.06125 R18 2.05746 0.00000 0.00000 -0.00001 -0.00001 2.05745 R19 2.05776 -0.00001 0.00000 -0.00001 -0.00001 2.05774 A1 1.90637 0.00000 0.00000 0.00007 0.00007 1.90644 A2 1.90918 0.00000 0.00000 0.00003 0.00003 1.90921 A3 1.92961 0.00000 0.00000 -0.00003 -0.00003 1.92958 A4 1.90686 0.00000 0.00000 0.00005 0.00005 1.90691 A5 1.88274 -0.00001 0.00000 -0.00008 -0.00008 1.88265 A6 1.92870 0.00000 0.00000 -0.00004 -0.00004 1.92866 A7 1.90447 0.00000 0.00000 -0.00006 -0.00006 1.90441 A8 1.90820 0.00000 0.00000 -0.00005 -0.00005 1.90815 A9 1.79491 0.00000 0.00000 -0.00002 -0.00002 1.79489 A10 1.97091 0.00000 0.00000 0.00001 0.00001 1.97091 A11 1.94373 0.00000 0.00000 0.00003 0.00003 1.94376 A12 1.93305 0.00000 0.00000 0.00008 0.00008 1.93313 A13 1.90115 0.00000 0.00000 0.00000 0.00000 1.90115 A14 1.87713 0.00000 0.00000 -0.00002 -0.00002 1.87711 A15 1.99491 0.00000 0.00000 -0.00003 -0.00003 1.99488 A16 1.86785 0.00000 0.00000 0.00004 0.00004 1.86789 A17 1.91469 0.00000 0.00000 0.00002 0.00002 1.91471 A18 1.90368 0.00000 0.00000 -0.00001 -0.00001 1.90367 A19 1.90133 0.00000 0.00000 -0.00003 -0.00003 1.90130 A20 1.91923 0.00000 0.00000 -0.00001 -0.00001 1.91922 A21 1.95757 0.00001 0.00000 0.00004 0.00004 1.95761 A22 1.86208 0.00000 0.00000 0.00002 0.00002 1.86209 A23 1.91509 0.00000 0.00000 -0.00002 -0.00002 1.91507 A24 1.90611 0.00000 0.00000 -0.00001 -0.00001 1.90610 A25 1.93816 0.00000 0.00000 0.00001 0.00001 1.93817 A26 1.93667 0.00000 0.00000 0.00000 0.00000 1.93668 A27 1.94393 0.00000 0.00000 0.00000 0.00000 1.94393 A28 1.87852 0.00000 0.00000 0.00001 0.00001 1.87853 A29 1.88151 0.00000 0.00000 -0.00001 -0.00001 1.88150 A30 1.88238 0.00000 0.00000 -0.00001 -0.00001 1.88237 A31 1.92958 0.00000 0.00000 0.00001 0.00001 1.92959 A32 1.92995 0.00000 0.00000 0.00001 0.00001 1.92997 A33 1.92100 0.00000 0.00000 -0.00005 -0.00005 1.92096 A34 1.89193 0.00000 0.00000 0.00002 0.00002 1.89195 A35 1.90238 0.00000 0.00000 0.00002 0.00002 1.90240 A36 1.88811 0.00000 0.00000 -0.00001 -0.00001 1.88810 D1 0.99418 0.00000 0.00000 -0.00007 -0.00007 0.99412 D2 -3.12564 0.00000 0.00000 -0.00013 -0.00013 -3.12576 D3 -1.07103 0.00000 0.00000 -0.00007 -0.00007 -1.07110 D4 -1.08925 0.00000 0.00000 -0.00009 -0.00009 -1.08934 D5 1.07411 0.00000 0.00000 -0.00015 -0.00015 1.07396 D6 3.12872 0.00000 0.00000 -0.00009 -0.00009 3.12863 D7 3.11043 0.00000 0.00000 -0.00008 -0.00008 3.11035 D8 -1.00939 0.00000 0.00000 -0.00014 -0.00014 -1.00953 D9 1.04521 0.00000 0.00000 -0.00008 -0.00008 1.04514 D10 1.06716 0.00000 0.00000 0.00018 0.00018 1.06733 D11 -0.95146 0.00000 0.00000 0.00014 0.00014 -0.95132 D12 -3.06776 0.00000 0.00000 0.00018 0.00018 -3.06758 D13 -1.05871 0.00000 0.00000 0.00028 0.00028 -1.05844 D14 -3.07733 0.00000 0.00000 0.00023 0.00023 -3.07710 D15 1.08955 0.00000 0.00000 0.00028 0.00028 1.08984 D16 3.03662 0.00000 0.00000 0.00014 0.00014 3.03676 D17 1.01800 0.00000 0.00000 0.00010 0.00010 1.01810 D18 -1.09830 0.00000 0.00000 0.00015 0.00015 -1.09815 D19 -1.17787 0.00000 0.00000 0.00032 0.00032 -1.17755 D20 3.00989 0.00000 0.00000 0.00028 0.00028 3.01018 D21 0.92477 0.00000 0.00000 0.00032 0.00032 0.92509 D22 0.94589 0.00000 0.00000 0.00021 0.00021 0.94610 D23 -1.14953 0.00000 0.00000 0.00018 0.00018 -1.14935 D24 3.04853 0.00000 0.00000 0.00021 0.00021 3.04875 D25 3.13951 0.00000 0.00000 0.00032 0.00032 3.13983 D26 1.04409 0.00000 0.00000 0.00029 0.00029 1.04438 D27 -1.04104 0.00000 0.00000 0.00032 0.00032 -1.04071 D28 0.92259 0.00000 0.00000 0.00014 0.00014 0.92273 D29 -1.11236 0.00000 0.00000 0.00014 0.00014 -1.11222 D30 3.04616 0.00000 0.00000 0.00013 0.00013 3.04629 D31 3.06351 0.00000 0.00000 0.00014 0.00014 3.06365 D32 1.02856 0.00000 0.00000 0.00014 0.00014 1.02870 D33 -1.09610 0.00000 0.00000 0.00012 0.00012 -1.09598 D34 -1.17899 0.00000 0.00000 0.00019 0.00019 -1.17880 D35 3.06924 0.00000 0.00000 0.00019 0.00019 3.06944 D36 0.94458 0.00000 0.00000 0.00018 0.00018 0.94477 D37 1.03726 0.00000 0.00000 0.00009 0.00009 1.03734 D38 -1.05137 0.00000 0.00000 0.00007 0.00007 -1.05129 D39 3.13449 0.00000 0.00000 0.00008 0.00008 3.13457 D40 -3.13024 0.00000 0.00000 0.00007 0.00007 -3.13018 D41 1.06432 0.00000 0.00000 0.00006 0.00006 1.06437 D42 -1.03302 0.00000 0.00000 0.00007 0.00007 -1.03295 D43 -1.09489 0.00000 0.00000 0.00008 0.00008 -1.09481 D44 3.09967 0.00000 0.00000 0.00006 0.00006 3.09973 D45 1.00234 0.00000 0.00000 0.00007 0.00007 1.00241 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-8.299240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5525 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5383 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.37 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0908 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0888 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0889 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.2267 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.388 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5583 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2548 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.8728 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5065 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1179 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.3319 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.8405 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.9245 -DE/DX = 0.0 ! ! A11 A(6,5,20) 111.3676 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.7555 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.9276 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5515 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.2999 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0197 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7038 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0728 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.9382 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.9637 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.1604 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6892 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7264 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2121 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0485 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9632 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.379 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6315 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8023 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8525 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.5568 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.5782 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0654 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3998 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9983 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.1807 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9625 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -179.0858 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -61.3656 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4095 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.5422 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 179.2624 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.2143 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.834 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.8862 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.1435 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -54.5146 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -175.7697 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -60.6599 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -176.318 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 62.4269 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 173.9854 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 58.3273 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -62.9278 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.4872 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 172.4543 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.9853 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 54.1956 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -65.8629 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 174.6681 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 179.8805 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.822 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.6469 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 52.8602 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -63.7338 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 174.5322 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 175.5261 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 58.9321 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -62.8019 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -67.5513 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 175.8547 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 54.1207 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 59.4304 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -60.239 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 179.5928 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -179.3498 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 60.9808 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -59.1874 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -62.7325 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 177.5981 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 4 days 0 hours 36 minutes 14.3 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 10:47:16 2018.