Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389496/Gau-16306.inp" -scrdir="/scratch/9389496/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 16318. 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-Conf04-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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.33428 -1.39295 -0.76956 6 -2.13705 -0.31734 -0.77483 1 -1.96024 0.01048 -1.80542 1 -3.00696 0.20972 -0.37367 6 -0.85829 0.0153 0.06561 6 0.33901 -0.79702 -0.49469 1 0.50059 -0.52197 -1.5472 1 0.02301 -1.84735 -0.48888 6 1.6647 -0.66622 0.28969 1 2.18672 -1.63089 0.24492 1 1.44199 -0.50087 1.35262 6 2.62356 0.41615 -0.22705 1 2.1849 1.4189 -0.18526 1 2.904 0.222 -1.27071 1 3.54688 0.43509 0.36489 6 -0.64392 1.54402 0.07219 1 -0.36952 1.90513 -0.9261 1 0.15301 1.81788 0.7699 1 -1.56091 2.04885 0.39291 8 -1.20466 -0.41793 1.332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.566 estimate D2E/DX2 ! ! R5 R(5,6) 1.5516 estimate D2E/DX2 ! ! R6 R(5,16) 1.5437 estimate D2E/DX2 ! ! R7 R(5,20) 1.3825 estimate D2E/DX2 ! ! R8 R(6,7) 1.0998 estimate D2E/DX2 ! ! R9 R(6,8) 1.0969 estimate D2E/DX2 ! ! R10 R(6,9) 1.5459 estimate D2E/DX2 ! ! R11 R(9,10) 1.0978 estimate D2E/DX2 ! ! R12 R(9,11) 1.0985 estimate D2E/DX2 ! ! R13 R(9,12) 1.5356 estimate D2E/DX2 ! ! R14 R(12,13) 1.0953 estimate D2E/DX2 ! ! R15 R(12,14) 1.098 estimate D2E/DX2 ! ! R16 R(12,15) 1.0969 estimate D2E/DX2 ! ! R17 R(16,17) 1.0965 estimate D2E/DX2 ! ! R18 R(16,18) 1.094 estimate D2E/DX2 ! ! R19 R(16,19) 1.0948 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.1399 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.2002 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7092 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.2222 estimate D2E/DX2 ! ! A5 A(3,2,5) 108.0254 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5113 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.9733 estimate D2E/DX2 ! ! A8 A(2,5,16) 109.0289 estimate D2E/DX2 ! ! A9 A(2,5,20) 102.736 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.3846 estimate D2E/DX2 ! ! A11 A(6,5,20) 111.1034 estimate D2E/DX2 ! ! A12 A(16,5,20) 109.9501 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.1495 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.0883 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.7357 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.781 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9896 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.2247 estimate D2E/DX2 ! ! A20 A(6,9,11) 109.2586 estimate D2E/DX2 ! ! A21 A(6,9,12) 115.1119 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.553 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.9835 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2495 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4817 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.7755 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.8659 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.484 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.5007 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.5175 estimate D2E/DX2 ! ! A31 A(5,16,17) 110.9166 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.5956 estimate D2E/DX2 ! ! A33 A(5,16,19) 109.9737 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.4147 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.9331 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.9311 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.4386 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -178.0833 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -61.4691 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.0097 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 62.4684 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 179.0826 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.5576 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -56.9643 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 59.6499 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 59.9628 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.6331 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.6291 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -62.3399 estimate D2E/DX2 ! ! D14 D(16,5,6,8) -176.9357 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 62.0683 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 172.4559 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 57.86 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -63.136 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -68.0062 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 171.6695 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 52.5572 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 54.2661 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -66.0581 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 174.8296 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -179.9243 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 59.7514 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -59.3609 estimate D2E/DX2 ! ! D28 D(5,6,9,10) 145.5969 estimate D2E/DX2 ! ! D29 D(5,6,9,11) 31.1367 estimate D2E/DX2 ! ! D30 D(5,6,9,12) -93.5192 estimate D2E/DX2 ! ! D31 D(7,6,9,10) -90.3229 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 155.2169 estimate D2E/DX2 ! ! D33 D(7,6,9,12) 30.561 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 26.176 estimate D2E/DX2 ! ! D35 D(8,6,9,11) -88.2842 estimate D2E/DX2 ! ! D36 D(8,6,9,12) 147.0599 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 60.7429 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -59.5728 estimate D2E/DX2 ! ! D39 D(6,9,12,15) -178.8566 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -178.2418 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 61.4426 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -57.8412 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -63.3932 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 176.2911 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 57.0073 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 -2.334285 -1.392953 -0.769556 2 6 0 -2.137050 -0.317335 -0.774831 3 1 0 -1.960237 0.010479 -1.805420 4 1 0 -3.006957 0.209722 -0.373667 5 6 0 -0.858286 0.015303 0.065608 6 6 0 0.339010 -0.797022 -0.494689 7 1 0 0.500593 -0.521973 -1.547203 8 1 0 0.023009 -1.847354 -0.488879 9 6 0 1.664696 -0.666216 0.289687 10 1 0 2.186718 -1.630885 0.244921 11 1 0 1.441986 -0.500871 1.352623 12 6 0 2.623561 0.416154 -0.227046 13 1 0 2.184902 1.418900 -0.185262 14 1 0 2.903999 0.221997 -1.270713 15 1 0 3.546881 0.435089 0.364892 16 6 0 -0.643923 1.544016 0.072192 17 1 0 -0.369515 1.905125 -0.926097 18 1 0 0.153006 1.817877 0.769904 19 1 0 -1.560905 2.048848 0.392906 20 8 0 -1.204656 -0.417925 1.332004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093565 0.000000 3 H 1.783970 1.095828 0.000000 4 H 1.782634 1.093371 1.784723 0.000000 5 C 2.204372 1.565958 2.171420 2.201715 0.000000 6 C 2.752670 2.537608 2.767058 3.496237 1.551555 7 H 3.065921 2.756011 2.530981 3.770341 2.176322 8 H 2.417043 2.662439 3.019617 3.664086 2.133923 9 C 4.200237 3.963356 4.241171 4.799130 2.622998 10 H 4.639531 4.632524 4.908687 5.544794 3.466142 11 H 4.422632 4.167643 4.670100 4.824740 2.685907 12 C 5.305414 4.847834 4.864878 5.636208 3.517042 13 H 5.354528 4.694824 4.668055 5.334136 3.360657 14 H 5.504438 5.094011 4.898106 5.978649 3.997908 15 H 6.262334 5.845698 5.934551 6.599171 4.435233 16 C 3.491654 2.532095 2.758595 2.750102 1.543683 17 H 3.842154 2.843658 2.625507 3.183657 2.189476 18 H 4.343499 3.491374 3.790089 3.725491 2.183579 19 H 3.714220 2.700810 3.024409 2.461927 2.176259 20 O 2.577459 2.306129 3.255436 2.559598 1.382540 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.096854 1.762036 0.000000 9 C 1.545898 2.179474 2.167115 0.000000 10 H 2.157864 2.698965 2.294985 1.097769 0.000000 11 H 2.171825 3.048878 2.686567 1.098532 1.748874 12 C 2.600500 2.670185 3.457585 1.535565 2.145682 13 H 2.900581 2.908396 3.928661 2.200886 3.079976 14 H 2.867016 2.531067 3.632297 2.181660 2.498962 15 H 3.542233 3.721820 4.284407 2.182006 2.476426 16 C 2.601532 2.863681 3.501570 3.203459 4.257037 17 H 2.826609 2.652106 3.798201 3.496847 4.517630 18 H 2.910582 3.311299 3.877545 2.947292 4.038013 19 H 3.535036 3.823992 4.297292 4.217432 5.254238 20 O 2.421451 3.347915 2.620314 3.062883 3.762239 11 12 13 14 15 11 H 0.000000 12 C 2.175410 0.000000 13 H 2.569540 1.095293 0.000000 14 H 3.088999 1.097991 1.768582 0.000000 15 H 2.506435 1.096936 1.767920 1.770285 0.000000 16 C 3.189370 3.469592 2.843271 4.017322 4.344909 17 H 3.776628 3.415291 2.703756 3.696968 4.377878 18 H 2.716178 3.010378 2.280378 3.778745 3.687075 19 H 4.054563 4.534290 3.842159 5.102978 5.356723 20 O 2.648022 4.216820 4.143082 4.905577 4.923418 16 17 18 19 20 16 C 0.000000 17 H 1.096485 0.000000 18 H 1.094028 1.776812 0.000000 19 H 1.094792 1.783209 1.770019 0.000000 20 O 2.398074 3.345600 2.675446 2.663416 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 -2.334285 -1.392953 -0.769556 2 6 0 -2.137050 -0.317335 -0.774831 3 1 0 -1.960237 0.010479 -1.805420 4 1 0 -3.006957 0.209722 -0.373667 5 6 0 -0.858286 0.015303 0.065608 6 6 0 0.339010 -0.797022 -0.494689 7 1 0 0.500593 -0.521973 -1.547203 8 1 0 0.023009 -1.847354 -0.488879 9 6 0 1.664696 -0.666216 0.289687 10 1 0 2.186718 -1.630885 0.244921 11 1 0 1.441986 -0.500871 1.352623 12 6 0 2.623561 0.416154 -0.227046 13 1 0 2.184902 1.418900 -0.185262 14 1 0 2.903999 0.221997 -1.270713 15 1 0 3.546881 0.435089 0.364892 16 6 0 -0.643923 1.544016 0.072192 17 1 0 -0.369515 1.905125 -0.926097 18 1 0 0.153006 1.817877 0.769904 19 1 0 -1.560905 2.048848 0.392906 20 8 0 -1.204656 -0.417925 1.332004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1530091 1.6037502 1.5169198 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 325.8473760793 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 = 325.8345579493 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. SCF Done: E(UwB97XD) = -311.647209025 A.U. after 20 cycles NFock= 20 Conv=0.98D-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 -- -19.28779 -10.35368 -10.29637 -10.28515 -10.28431 Alpha occ. eigenvalues -- -10.28242 -10.27527 -1.12845 -0.89807 -0.85824 Alpha occ. eigenvalues -- -0.79885 -0.78441 -0.69303 -0.63516 -0.57124 Alpha occ. eigenvalues -- -0.55843 -0.54370 -0.52442 -0.50954 -0.49062 Alpha occ. eigenvalues -- -0.47996 -0.46589 -0.46384 -0.45314 -0.42864 Alpha occ. eigenvalues -- -0.41998 -0.40988 -0.38319 -0.36051 Alpha virt. eigenvalues -- 0.03011 0.03605 0.03813 0.04309 0.05187 Alpha virt. eigenvalues -- 0.05557 0.05701 0.06065 0.06712 0.07617 Alpha virt. eigenvalues -- 0.07997 0.08089 0.09485 0.09962 0.11188 Alpha virt. eigenvalues -- 0.11624 0.11948 0.12285 0.12763 0.12823 Alpha virt. eigenvalues -- 0.13007 0.13584 0.14071 0.14564 0.14786 Alpha virt. eigenvalues -- 0.14927 0.15411 0.16059 0.16246 0.16888 Alpha virt. eigenvalues -- 0.17458 0.18011 0.18500 0.18966 0.20542 Alpha virt. eigenvalues -- 0.21087 0.21600 0.22249 0.22463 0.23308 Alpha virt. eigenvalues -- 0.23900 0.24068 0.24350 0.25435 0.25975 Alpha virt. eigenvalues -- 0.26420 0.26832 0.27429 0.28822 0.28980 Alpha virt. eigenvalues -- 0.29384 0.29865 0.30311 0.30975 0.31130 Alpha virt. eigenvalues -- 0.32052 0.32390 0.33032 0.33102 0.34234 Alpha virt. eigenvalues -- 0.34260 0.34894 0.35539 0.35737 0.36350 Alpha virt. eigenvalues -- 0.36923 0.37248 0.37795 0.38012 0.38131 Alpha virt. eigenvalues -- 0.38274 0.39189 0.39258 0.40101 0.40559 Alpha virt. eigenvalues -- 0.40817 0.41207 0.41440 0.42128 0.42406 Alpha virt. eigenvalues -- 0.42709 0.42982 0.43743 0.44081 0.45031 Alpha virt. eigenvalues -- 0.45308 0.46108 0.46255 0.46596 0.47288 Alpha virt. eigenvalues -- 0.47685 0.48548 0.48924 0.49205 0.50040 Alpha virt. eigenvalues -- 0.50692 0.50837 0.51897 0.52135 0.52730 Alpha virt. eigenvalues -- 0.53039 0.53448 0.54559 0.54711 0.55443 Alpha virt. eigenvalues -- 0.56432 0.56927 0.57553 0.58004 0.58604 Alpha virt. eigenvalues -- 0.58935 0.59452 0.60006 0.60397 0.60829 Alpha virt. eigenvalues -- 0.61120 0.61515 0.62347 0.63007 0.64094 Alpha virt. eigenvalues -- 0.65124 0.65999 0.66563 0.67259 0.67869 Alpha virt. eigenvalues -- 0.68826 0.69502 0.69759 0.71697 0.71800 Alpha virt. eigenvalues -- 0.72495 0.73909 0.74325 0.74789 0.75905 Alpha virt. eigenvalues -- 0.76129 0.76786 0.77947 0.78327 0.78553 Alpha virt. eigenvalues -- 0.79113 0.80150 0.80270 0.81181 0.82440 Alpha virt. eigenvalues -- 0.82984 0.83246 0.83496 0.83764 0.84720 Alpha virt. eigenvalues -- 0.85263 0.85881 0.86223 0.87690 0.88455 Alpha virt. eigenvalues -- 0.88987 0.89640 0.90152 0.90383 0.90726 Alpha virt. eigenvalues -- 0.91182 0.92012 0.92343 0.93369 0.94124 Alpha virt. eigenvalues -- 0.95145 0.95394 0.96141 0.96343 0.97156 Alpha virt. eigenvalues -- 0.98517 0.99386 0.99768 1.00671 1.01029 Alpha virt. eigenvalues -- 1.01649 1.02453 1.03066 1.03266 1.04999 Alpha virt. eigenvalues -- 1.05565 1.05930 1.06663 1.07824 1.08309 Alpha virt. eigenvalues -- 1.08681 1.09582 1.10446 1.11142 1.11838 Alpha virt. eigenvalues -- 1.12400 1.12718 1.14025 1.14319 1.14453 Alpha virt. eigenvalues -- 1.15935 1.16376 1.17048 1.17942 1.18391 Alpha virt. eigenvalues -- 1.18602 1.19418 1.20481 1.21254 1.21846 Alpha virt. eigenvalues -- 1.23488 1.24490 1.24679 1.25058 1.25723 Alpha virt. eigenvalues -- 1.27104 1.27811 1.29360 1.30406 1.30819 Alpha virt. eigenvalues -- 1.31923 1.32375 1.33430 1.33940 1.34418 Alpha virt. eigenvalues -- 1.35731 1.36172 1.36995 1.37403 1.38104 Alpha virt. eigenvalues -- 1.38936 1.39155 1.40631 1.41353 1.42469 Alpha virt. eigenvalues -- 1.43800 1.44054 1.44996 1.45309 1.45988 Alpha virt. eigenvalues -- 1.47567 1.48129 1.48851 1.49540 1.50700 Alpha virt. eigenvalues -- 1.51304 1.52658 1.52930 1.53217 1.54245 Alpha virt. eigenvalues -- 1.55321 1.55832 1.56377 1.56989 1.57785 Alpha virt. eigenvalues -- 1.58269 1.59427 1.60605 1.60720 1.61750 Alpha virt. eigenvalues -- 1.62552 1.62670 1.63074 1.63858 1.64258 Alpha virt. eigenvalues -- 1.65176 1.65784 1.66265 1.67638 1.68027 Alpha virt. eigenvalues -- 1.68454 1.68791 1.69720 1.70228 1.71330 Alpha virt. eigenvalues -- 1.71962 1.72549 1.74152 1.75013 1.75200 Alpha virt. eigenvalues -- 1.75990 1.77283 1.77757 1.78648 1.78779 Alpha virt. eigenvalues -- 1.79494 1.80528 1.81378 1.81981 1.82478 Alpha virt. eigenvalues -- 1.84736 1.84939 1.85474 1.86595 1.87440 Alpha virt. eigenvalues -- 1.88294 1.88866 1.91435 1.93079 1.93900 Alpha virt. eigenvalues -- 1.94732 1.95735 1.96649 1.98478 1.99157 Alpha virt. eigenvalues -- 1.99435 2.00018 2.01259 2.01939 2.02658 Alpha virt. eigenvalues -- 2.03662 2.04908 2.06140 2.07175 2.07608 Alpha virt. eigenvalues -- 2.08546 2.11080 2.11672 2.12264 2.12897 Alpha virt. eigenvalues -- 2.14005 2.14964 2.15232 2.16903 2.18446 Alpha virt. eigenvalues -- 2.19492 2.20533 2.21873 2.22156 2.22700 Alpha virt. eigenvalues -- 2.24782 2.25405 2.28372 2.28898 2.29878 Alpha virt. eigenvalues -- 2.30825 2.32065 2.33711 2.34586 2.35881 Alpha virt. eigenvalues -- 2.37938 2.38609 2.40595 2.42118 2.42974 Alpha virt. eigenvalues -- 2.45231 2.46337 2.48469 2.51538 2.52997 Alpha virt. eigenvalues -- 2.56390 2.58350 2.62599 2.65030 2.66424 Alpha virt. eigenvalues -- 2.68646 2.71296 2.76035 2.76921 2.78965 Alpha virt. eigenvalues -- 2.84980 2.86862 2.90463 2.92683 2.95087 Alpha virt. eigenvalues -- 3.01998 3.03064 3.04077 3.08515 3.09281 Alpha virt. eigenvalues -- 3.16495 3.16848 3.20623 3.23140 3.24517 Alpha virt. eigenvalues -- 3.26131 3.27103 3.29947 3.31188 3.31788 Alpha virt. eigenvalues -- 3.33065 3.33772 3.36039 3.36725 3.38383 Alpha virt. eigenvalues -- 3.40311 3.41661 3.42525 3.43631 3.44881 Alpha virt. eigenvalues -- 3.46739 3.48000 3.49006 3.49332 3.50757 Alpha virt. eigenvalues -- 3.51159 3.52731 3.53550 3.54203 3.54816 Alpha virt. eigenvalues -- 3.57090 3.57785 3.58525 3.59123 3.59998 Alpha virt. eigenvalues -- 3.60904 3.62755 3.64337 3.65540 3.65834 Alpha virt. eigenvalues -- 3.67570 3.67697 3.69070 3.69685 3.70190 Alpha virt. eigenvalues -- 3.72368 3.73587 3.74143 3.74900 3.75140 Alpha virt. eigenvalues -- 3.77256 3.78513 3.79074 3.79741 3.81710 Alpha virt. eigenvalues -- 3.82695 3.83350 3.83910 3.85985 3.86961 Alpha virt. eigenvalues -- 3.87728 3.90594 3.91230 3.92629 3.94179 Alpha virt. eigenvalues -- 3.95461 3.95840 3.96248 3.97877 3.99446 Alpha virt. eigenvalues -- 4.00313 4.02398 4.03096 4.03970 4.04539 Alpha virt. eigenvalues -- 4.05722 4.06419 4.09438 4.10117 4.11934 Alpha virt. eigenvalues -- 4.13689 4.14513 4.15257 4.15899 4.16414 Alpha virt. eigenvalues -- 4.17585 4.19567 4.20350 4.23726 4.25676 Alpha virt. eigenvalues -- 4.26016 4.28353 4.30342 4.31702 4.32998 Alpha virt. eigenvalues -- 4.35690 4.36294 4.37417 4.40197 4.40850 Alpha virt. eigenvalues -- 4.41826 4.44078 4.44771 4.46006 4.47901 Alpha virt. eigenvalues -- 4.50010 4.50881 4.53172 4.56796 4.57476 Alpha virt. eigenvalues -- 4.57946 4.58815 4.60477 4.61330 4.62813 Alpha virt. eigenvalues -- 4.63923 4.64731 4.66962 4.67418 4.67832 Alpha virt. eigenvalues -- 4.69972 4.70179 4.71720 4.73973 4.76511 Alpha virt. eigenvalues -- 4.79284 4.80250 4.81230 4.83148 4.84913 Alpha virt. eigenvalues -- 4.86000 4.88374 4.89303 4.89942 4.93810 Alpha virt. eigenvalues -- 4.94346 4.95674 4.97420 4.98462 4.99866 Alpha virt. eigenvalues -- 5.01504 5.02603 5.03459 5.05026 5.05422 Alpha virt. eigenvalues -- 5.08069 5.09130 5.13501 5.13890 5.15411 Alpha virt. eigenvalues -- 5.15681 5.17537 5.18339 5.20747 5.22295 Alpha virt. eigenvalues -- 5.22613 5.23668 5.24922 5.25782 5.27083 Alpha virt. eigenvalues -- 5.27748 5.31363 5.32715 5.35129 5.36234 Alpha virt. eigenvalues -- 5.38873 5.40206 5.41124 5.42834 5.44226 Alpha virt. eigenvalues -- 5.45330 5.48814 5.51559 5.52417 5.54840 Alpha virt. eigenvalues -- 5.56359 5.57233 5.61526 5.62609 5.68078 Alpha virt. eigenvalues -- 5.72191 5.76871 5.79761 5.80719 5.83173 Alpha virt. eigenvalues -- 5.84070 5.87323 5.90570 5.93886 5.94032 Alpha virt. eigenvalues -- 5.95328 5.97893 5.99135 6.00598 6.02107 Alpha virt. eigenvalues -- 6.04004 6.05745 6.10572 6.29468 6.35534 Alpha virt. eigenvalues -- 6.37496 6.44117 6.52145 6.52650 6.56926 Alpha virt. eigenvalues -- 6.58827 6.61713 6.67949 6.69783 6.72812 Alpha virt. eigenvalues -- 6.76027 6.78648 6.80284 6.82809 7.09839 Alpha virt. eigenvalues -- 7.11999 7.15855 7.52532 7.53419 7.56512 Alpha virt. eigenvalues -- 15.11803 16.91245 17.00926 17.56315 17.77948 Alpha virt. eigenvalues -- 18.09316 19.09537 Beta occ. eigenvalues -- -19.26800 -10.35416 -10.29439 -10.28495 -10.28427 Beta occ. eigenvalues -- -10.28193 -10.27527 -1.07659 -0.89043 -0.85007 Beta occ. eigenvalues -- -0.79522 -0.78249 -0.69181 -0.62449 -0.56169 Beta occ. eigenvalues -- -0.55013 -0.53635 -0.50832 -0.49927 -0.48837 Beta occ. eigenvalues -- -0.47778 -0.46064 -0.45398 -0.44351 -0.41928 Beta occ. eigenvalues -- -0.40863 -0.40451 -0.34250 Beta virt. eigenvalues -- -0.05746 0.03051 0.03668 0.03836 0.04319 Beta virt. eigenvalues -- 0.05230 0.05582 0.05749 0.06068 0.06735 Beta virt. eigenvalues -- 0.07635 0.08037 0.08124 0.09502 0.10005 Beta virt. eigenvalues -- 0.11273 0.11652 0.11966 0.12307 0.12771 Beta virt. eigenvalues -- 0.12842 0.13032 0.13705 0.14140 0.14606 Beta virt. eigenvalues -- 0.14862 0.14964 0.15427 0.16074 0.16304 Beta virt. eigenvalues -- 0.16951 0.17496 0.18048 0.18534 0.19049 Beta virt. eigenvalues -- 0.20566 0.21112 0.21614 0.22348 0.22506 Beta virt. eigenvalues -- 0.23479 0.24023 0.24188 0.24397 0.25452 Beta virt. eigenvalues -- 0.26213 0.26493 0.26907 0.27478 0.28858 Beta virt. eigenvalues -- 0.29010 0.29444 0.30186 0.30433 0.31096 Beta virt. eigenvalues -- 0.31242 0.32132 0.32544 0.33042 0.33213 Beta virt. eigenvalues -- 0.34260 0.34316 0.34968 0.35591 0.35820 Beta virt. eigenvalues -- 0.36378 0.37022 0.37304 0.37835 0.38042 Beta virt. eigenvalues -- 0.38171 0.38334 0.39234 0.39385 0.40174 Beta virt. eigenvalues -- 0.40649 0.40996 0.41218 0.41505 0.42169 Beta virt. eigenvalues -- 0.42497 0.42907 0.43022 0.43791 0.44238 Beta virt. eigenvalues -- 0.45161 0.45364 0.46110 0.46273 0.46604 Beta virt. eigenvalues -- 0.47384 0.47707 0.48588 0.48953 0.49248 Beta virt. eigenvalues -- 0.50071 0.50810 0.50900 0.51897 0.52161 Beta virt. eigenvalues -- 0.52744 0.53120 0.53500 0.54672 0.54741 Beta virt. eigenvalues -- 0.55474 0.56461 0.56937 0.57568 0.58011 Beta virt. eigenvalues -- 0.58623 0.58971 0.59497 0.60051 0.60477 Beta virt. eigenvalues -- 0.60988 0.61155 0.61629 0.62392 0.63082 Beta virt. eigenvalues -- 0.64194 0.65378 0.66026 0.66629 0.67374 Beta virt. eigenvalues -- 0.67967 0.68904 0.69675 0.69972 0.71834 Beta virt. eigenvalues -- 0.72004 0.72690 0.74048 0.74408 0.74953 Beta virt. eigenvalues -- 0.76014 0.76196 0.76883 0.78024 0.78355 Beta virt. eigenvalues -- 0.78570 0.79147 0.80235 0.80370 0.81263 Beta virt. eigenvalues -- 0.82486 0.83057 0.83273 0.83517 0.83813 Beta virt. eigenvalues -- 0.84738 0.85349 0.85904 0.86283 0.87736 Beta virt. eigenvalues -- 0.88457 0.89019 0.89686 0.90190 0.90454 Beta virt. eigenvalues -- 0.90764 0.91229 0.92031 0.92382 0.93416 Beta virt. eigenvalues -- 0.94163 0.95281 0.95497 0.96248 0.96420 Beta virt. eigenvalues -- 0.97217 0.98558 0.99637 0.99813 1.00737 Beta virt. eigenvalues -- 1.01084 1.01724 1.02501 1.03102 1.03279 Beta virt. eigenvalues -- 1.05046 1.05643 1.06038 1.06739 1.07879 Beta virt. eigenvalues -- 1.08352 1.08689 1.09643 1.10512 1.11211 Beta virt. eigenvalues -- 1.11896 1.12529 1.12904 1.14116 1.14408 Beta virt. eigenvalues -- 1.14530 1.15959 1.16411 1.17186 1.17943 Beta virt. eigenvalues -- 1.18453 1.18696 1.19435 1.20537 1.21326 Beta virt. eigenvalues -- 1.21909 1.23541 1.24500 1.24794 1.25086 Beta virt. eigenvalues -- 1.25830 1.27161 1.27897 1.29423 1.30435 Beta virt. eigenvalues -- 1.30886 1.31989 1.32387 1.33495 1.34010 Beta virt. eigenvalues -- 1.34482 1.35814 1.36264 1.37145 1.37487 Beta virt. eigenvalues -- 1.38163 1.39121 1.39310 1.40815 1.41529 Beta virt. eigenvalues -- 1.42554 1.43844 1.44223 1.45220 1.45408 Beta virt. eigenvalues -- 1.46691 1.47619 1.48140 1.48944 1.49752 Beta virt. eigenvalues -- 1.50738 1.51352 1.52835 1.53038 1.53312 Beta virt. eigenvalues -- 1.54295 1.55361 1.55888 1.56447 1.57001 Beta virt. eigenvalues -- 1.57829 1.58327 1.59463 1.60629 1.60805 Beta virt. eigenvalues -- 1.61839 1.62645 1.62743 1.63138 1.63887 Beta virt. eigenvalues -- 1.64374 1.65248 1.65919 1.66293 1.67724 Beta virt. eigenvalues -- 1.68194 1.68497 1.68833 1.69769 1.70353 Beta virt. eigenvalues -- 1.71431 1.71991 1.72626 1.74198 1.75080 Beta virt. eigenvalues -- 1.75289 1.76086 1.77348 1.77821 1.78717 Beta virt. eigenvalues -- 1.78968 1.79532 1.80660 1.81484 1.82101 Beta virt. eigenvalues -- 1.82619 1.84782 1.85009 1.85555 1.86743 Beta virt. eigenvalues -- 1.87534 1.88336 1.88965 1.91648 1.93190 Beta virt. eigenvalues -- 1.94042 1.94895 1.95912 1.96798 1.98729 Beta virt. eigenvalues -- 1.99311 1.99522 2.00176 2.01395 2.02121 Beta virt. eigenvalues -- 2.02782 2.03837 2.05049 2.06248 2.07326 Beta virt. eigenvalues -- 2.07680 2.08855 2.11297 2.11813 2.12495 Beta virt. eigenvalues -- 2.13028 2.14180 2.15254 2.15264 2.17042 Beta virt. eigenvalues -- 2.18661 2.19739 2.20873 2.22017 2.22310 Beta virt. eigenvalues -- 2.22782 2.25010 2.25644 2.28637 2.29066 Beta virt. eigenvalues -- 2.30056 2.31024 2.32183 2.34019 2.34844 Beta virt. eigenvalues -- 2.36036 2.38185 2.38905 2.40923 2.42276 Beta virt. eigenvalues -- 2.43107 2.45377 2.46556 2.48676 2.52080 Beta virt. eigenvalues -- 2.53817 2.56772 2.59048 2.63272 2.66293 Beta virt. eigenvalues -- 2.67280 2.69803 2.71762 2.76423 2.77284 Beta virt. eigenvalues -- 2.79732 2.85336 2.87566 2.90991 2.93700 Beta virt. eigenvalues -- 2.96379 3.02200 3.03288 3.04474 3.09186 Beta virt. eigenvalues -- 3.09773 3.16667 3.16990 3.20875 3.23310 Beta virt. eigenvalues -- 3.24600 3.26222 3.27263 3.30028 3.31407 Beta virt. eigenvalues -- 3.31997 3.33148 3.33933 3.36107 3.36948 Beta virt. eigenvalues -- 3.38532 3.40467 3.41741 3.42626 3.43703 Beta virt. eigenvalues -- 3.44957 3.46815 3.48119 3.49087 3.49477 Beta virt. eigenvalues -- 3.50868 3.51250 3.52839 3.53711 3.54360 Beta virt. eigenvalues -- 3.55007 3.57184 3.57894 3.58595 3.59208 Beta virt. eigenvalues -- 3.60111 3.61027 3.62829 3.64449 3.65672 Beta virt. eigenvalues -- 3.65882 3.67642 3.67812 3.69198 3.69821 Beta virt. eigenvalues -- 3.70506 3.72537 3.73800 3.74319 3.75039 Beta virt. eigenvalues -- 3.75253 3.77384 3.78643 3.79181 3.79804 Beta virt. eigenvalues -- 3.81795 3.82760 3.83458 3.83982 3.86091 Beta virt. eigenvalues -- 3.87099 3.87895 3.90695 3.91297 3.92852 Beta virt. eigenvalues -- 3.94375 3.95625 3.95930 3.96293 3.98082 Beta virt. eigenvalues -- 3.99592 4.00444 4.02580 4.03190 4.04148 Beta virt. eigenvalues -- 4.04656 4.05801 4.06512 4.09557 4.10242 Beta virt. eigenvalues -- 4.12133 4.13849 4.14598 4.15433 4.16104 Beta virt. eigenvalues -- 4.16550 4.17635 4.19664 4.20416 4.23979 Beta virt. eigenvalues -- 4.25800 4.26663 4.28427 4.30434 4.31903 Beta virt. eigenvalues -- 4.33457 4.36192 4.36382 4.37577 4.40485 Beta virt. eigenvalues -- 4.41024 4.42101 4.44359 4.44918 4.46210 Beta virt. eigenvalues -- 4.47973 4.50119 4.50964 4.53316 4.57048 Beta virt. eigenvalues -- 4.57560 4.58060 4.58921 4.60524 4.61565 Beta virt. eigenvalues -- 4.62946 4.64019 4.64817 4.67059 4.67520 Beta virt. eigenvalues -- 4.67907 4.70070 4.70229 4.71822 4.74061 Beta virt. eigenvalues -- 4.76563 4.79365 4.80507 4.81367 4.83499 Beta virt. eigenvalues -- 4.85013 4.86043 4.88591 4.89485 4.90154 Beta virt. eigenvalues -- 4.94323 4.94429 4.95779 4.97949 4.98709 Beta virt. eigenvalues -- 5.00220 5.01593 5.02829 5.03764 5.05448 Beta virt. eigenvalues -- 5.05749 5.08273 5.09263 5.13527 5.14128 Beta virt. eigenvalues -- 5.15574 5.15797 5.17644 5.18479 5.20820 Beta virt. eigenvalues -- 5.22409 5.22790 5.23821 5.24986 5.26207 Beta virt. eigenvalues -- 5.27453 5.28175 5.32218 5.32871 5.35365 Beta virt. eigenvalues -- 5.36274 5.38946 5.40310 5.41293 5.42918 Beta virt. eigenvalues -- 5.44305 5.45389 5.48931 5.51858 5.52538 Beta virt. eigenvalues -- 5.55029 5.56600 5.57346 5.61618 5.62684 Beta virt. eigenvalues -- 5.68208 5.72246 5.76933 5.79922 5.80771 Beta virt. eigenvalues -- 5.83265 5.84257 5.87425 5.90770 5.93946 Beta virt. eigenvalues -- 5.94190 5.95460 5.97989 5.99208 6.00982 Beta virt. eigenvalues -- 6.03380 6.04804 6.06042 6.10795 6.29541 Beta virt. eigenvalues -- 6.36089 6.43439 6.49184 6.52328 6.53199 Beta virt. eigenvalues -- 6.57307 6.58914 6.62069 6.68077 6.70923 Beta virt. eigenvalues -- 6.73784 6.79264 6.82732 6.83238 6.85146 Beta virt. eigenvalues -- 7.16548 7.18315 7.20027 7.55293 7.58840 Beta virt. eigenvalues -- 7.60138 15.14863 16.91277 17.01068 17.56550 Beta virt. eigenvalues -- 17.78013 18.09340 19.09650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374993 0.487032 0.002636 0.000718 -0.087551 -0.026915 2 C 0.487032 6.567297 0.402043 0.455336 -0.444449 0.011585 3 H 0.002636 0.402043 0.355934 -0.000279 -0.020312 0.001973 4 H 0.000718 0.455336 -0.000279 0.381548 -0.056687 0.005386 5 C -0.087551 -0.444449 -0.020312 -0.056687 5.645485 -0.030677 6 C -0.026915 0.011585 0.001973 0.005386 -0.030677 6.053534 7 H -0.000124 -0.021013 -0.010287 0.001626 0.073400 0.269797 8 H -0.027527 -0.078473 -0.003188 -0.003558 -0.111753 0.526997 9 C 0.004841 0.002364 0.003208 0.000453 0.012285 -0.064778 10 H -0.000489 0.003636 0.000300 0.000249 -0.022119 -0.087857 11 H 0.000653 -0.000821 -0.000256 -0.000385 -0.015112 0.038196 12 C 0.000016 0.005001 -0.000058 0.000303 -0.017616 0.077828 13 H 0.000071 0.000713 -0.000584 0.000138 -0.006234 -0.014893 14 H 0.000002 0.001290 0.000085 -0.000015 -0.003732 0.007532 15 H 0.000040 -0.000025 0.000060 -0.000002 0.003501 0.006295 16 C 0.008022 -0.085635 -0.021222 -0.040705 -0.270635 -0.109917 17 H -0.000763 -0.015683 -0.001360 -0.001204 0.067488 0.005071 18 H 0.002930 0.026960 0.000621 -0.000697 -0.103416 -0.062209 19 H -0.003480 -0.062424 -0.005757 -0.014749 -0.082775 0.002814 20 O 0.022171 0.086903 -0.001533 0.013147 -0.794097 0.135197 7 8 9 10 11 12 1 H -0.000124 -0.027527 0.004841 -0.000489 0.000653 0.000016 2 C -0.021013 -0.078473 0.002364 0.003636 -0.000821 0.005001 3 H -0.010287 -0.003188 0.003208 0.000300 -0.000256 -0.000058 4 H 0.001626 -0.003558 0.000453 0.000249 -0.000385 0.000303 5 C 0.073400 -0.111753 0.012285 -0.022119 -0.015112 -0.017616 6 C 0.269797 0.526997 -0.064778 -0.087857 0.038196 0.077828 7 H 0.435954 -0.039340 -0.026236 -0.011405 -0.001929 -0.009680 8 H -0.039340 0.555876 -0.113064 -0.007185 -0.003522 0.016567 9 C -0.026236 -0.113064 5.756089 0.492642 0.404566 -0.002538 10 H -0.011405 -0.007185 0.492642 0.511386 -0.020221 -0.103668 11 H -0.001929 -0.003522 0.404566 -0.020221 0.354133 0.018569 12 C -0.009680 0.016567 -0.002538 -0.103668 0.018569 5.812935 13 H -0.005286 0.004297 0.023786 0.007899 -0.005188 0.310882 14 H -0.007579 0.003598 0.005613 -0.008900 0.003236 0.424574 15 H 0.002323 -0.001327 -0.044132 -0.017565 0.002069 0.457096 16 C 0.019173 0.027184 -0.033190 -0.000319 -0.003716 -0.017567 17 H -0.006887 0.003134 -0.006196 -0.001574 0.000812 0.005717 18 H 0.002054 -0.002313 0.008277 0.002499 -0.000342 -0.016200 19 H 0.003640 0.003260 0.001211 -0.000018 -0.000233 -0.000427 20 O -0.012642 0.001703 0.018049 0.003435 0.005331 -0.000691 13 14 15 16 17 18 1 H 0.000071 0.000002 0.000040 0.008022 -0.000763 0.002930 2 C 0.000713 0.001290 -0.000025 -0.085635 -0.015683 0.026960 3 H -0.000584 0.000085 0.000060 -0.021222 -0.001360 0.000621 4 H 0.000138 -0.000015 -0.000002 -0.040705 -0.001204 -0.000697 5 C -0.006234 -0.003732 0.003501 -0.270635 0.067488 -0.103416 6 C -0.014893 0.007532 0.006295 -0.109917 0.005071 -0.062209 7 H -0.005286 -0.007579 0.002323 0.019173 -0.006887 0.002054 8 H 0.004297 0.003598 -0.001327 0.027184 0.003134 -0.002313 9 C 0.023786 0.005613 -0.044132 -0.033190 -0.006196 0.008277 10 H 0.007899 -0.008900 -0.017565 -0.000319 -0.001574 0.002499 11 H -0.005188 0.003236 0.002069 -0.003716 0.000812 -0.000342 12 C 0.310882 0.424574 0.457096 -0.017567 0.005717 -0.016200 13 H 0.353976 0.006271 -0.019389 0.018742 -0.002282 -0.000884 14 H 0.006271 0.354744 0.006825 0.001519 -0.000045 0.000119 15 H -0.019389 0.006825 0.371160 -0.003532 0.001419 -0.002589 16 C 0.018742 0.001519 -0.003532 6.459109 0.293163 0.435592 17 H -0.002282 -0.000045 0.001419 0.293163 0.376409 -0.030193 18 H -0.000884 0.000119 -0.002589 0.435592 -0.030193 0.418537 19 H 0.001159 0.000053 -0.000184 0.539311 -0.009696 -0.012559 20 O -0.001547 0.000230 0.000585 0.082392 -0.012223 0.020855 19 20 1 H -0.003480 0.022171 2 C -0.062424 0.086903 3 H -0.005757 -0.001533 4 H -0.014749 0.013147 5 C -0.082775 -0.794097 6 C 0.002814 0.135197 7 H 0.003640 -0.012642 8 H 0.003260 0.001703 9 C 0.001211 0.018049 10 H -0.000018 0.003435 11 H -0.000233 0.005331 12 C -0.000427 -0.000691 13 H 0.001159 -0.001547 14 H 0.000053 0.000230 15 H -0.000184 0.000585 16 C 0.539311 0.082392 17 H -0.009696 -0.012223 18 H -0.012559 0.020855 19 H 0.436007 0.017465 20 O 0.017465 9.373745 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006049 0.019313 -0.007150 0.004445 -0.031093 0.005886 2 C 0.019313 0.150315 -0.017222 0.017286 -0.072028 0.010713 3 H -0.007150 -0.017222 0.015263 -0.004698 0.031674 -0.006564 4 H 0.004445 0.017286 -0.004698 0.001134 -0.017300 0.003390 5 C -0.031093 -0.072028 0.031674 -0.017300 0.168793 -0.007525 6 C 0.005886 0.010713 -0.006564 0.003390 -0.007525 -0.003992 7 H 0.002624 0.006310 -0.004980 0.000823 -0.003176 0.007396 8 H -0.003873 -0.005432 0.002825 -0.001041 -0.002173 -0.002163 9 C -0.000216 -0.001242 0.001190 -0.000462 -0.005898 -0.000362 10 H -0.000230 -0.001111 0.000236 -0.000089 0.001223 0.000956 11 H 0.000218 0.001094 -0.000158 0.000071 0.000530 -0.001139 12 C 0.000153 0.000657 -0.000160 0.000058 -0.000433 -0.001192 13 H 0.000107 0.000449 -0.000127 0.000092 0.000259 0.000584 14 H -0.000006 0.000099 0.000028 -0.000001 -0.000405 -0.000183 15 H 0.000002 -0.000039 -0.000015 -0.000002 0.000464 -0.000119 16 C -0.002292 -0.000444 0.008803 -0.004436 -0.000473 0.002516 17 H 0.001010 0.005176 -0.005410 0.002379 0.012634 0.000976 18 H -0.000650 -0.003601 0.001792 -0.001123 -0.009557 -0.000444 19 H -0.000804 -0.003685 0.002568 -0.002767 -0.011104 -0.000803 20 O 0.013466 0.023230 -0.011212 0.006536 -0.213468 0.014204 7 8 9 10 11 12 1 H 0.002624 -0.003873 -0.000216 -0.000230 0.000218 0.000153 2 C 0.006310 -0.005432 -0.001242 -0.001111 0.001094 0.000657 3 H -0.004980 0.002825 0.001190 0.000236 -0.000158 -0.000160 4 H 0.000823 -0.001041 -0.000462 -0.000089 0.000071 0.000058 5 C -0.003176 -0.002173 -0.005898 0.001223 0.000530 -0.000433 6 C 0.007396 -0.002163 -0.000362 0.000956 -0.001139 -0.001192 7 H 0.007838 -0.005441 -0.002728 -0.001143 0.001137 0.000845 8 H -0.005441 0.011176 0.000844 0.001071 -0.000543 -0.000459 9 C -0.002728 0.000844 0.014849 -0.000704 -0.002508 0.000144 10 H -0.001143 0.001071 -0.000704 0.000165 -0.000719 -0.000670 11 H 0.001137 -0.000543 -0.002508 -0.000719 -0.001721 0.000474 12 C 0.000845 -0.000459 0.000144 -0.000670 0.000474 0.000963 13 H -0.000324 -0.000131 -0.000040 0.000125 0.000245 0.000648 14 H 0.000105 -0.000032 0.000558 -0.000145 0.000251 -0.000152 15 H 0.000267 -0.000032 -0.000055 -0.000425 -0.000117 -0.000173 16 C -0.009227 0.002393 0.002733 0.001314 -0.001123 -0.000334 17 H 0.003747 -0.000782 -0.001764 -0.000293 0.000343 0.000229 18 H -0.003440 0.000965 0.001740 0.000649 -0.001089 -0.000202 19 H -0.000651 0.000513 0.000583 0.000117 -0.000092 -0.000082 20 O -0.000962 0.003681 0.005015 0.000315 -0.002063 -0.000258 13 14 15 16 17 18 1 H 0.000107 -0.000006 0.000002 -0.002292 0.001010 -0.000650 2 C 0.000449 0.000099 -0.000039 -0.000444 0.005176 -0.003601 3 H -0.000127 0.000028 -0.000015 0.008803 -0.005410 0.001792 4 H 0.000092 -0.000001 -0.000002 -0.004436 0.002379 -0.001123 5 C 0.000259 -0.000405 0.000464 -0.000473 0.012634 -0.009557 6 C 0.000584 -0.000183 -0.000119 0.002516 0.000976 -0.000444 7 H -0.000324 0.000105 0.000267 -0.009227 0.003747 -0.003440 8 H -0.000131 -0.000032 -0.000032 0.002393 -0.000782 0.000965 9 C -0.000040 0.000558 -0.000055 0.002733 -0.001764 0.001740 10 H 0.000125 -0.000145 -0.000425 0.001314 -0.000293 0.000649 11 H 0.000245 0.000251 -0.000117 -0.001123 0.000343 -0.001089 12 C 0.000648 -0.000152 -0.000173 -0.000334 0.000229 -0.000202 13 H -0.000600 -0.000027 0.000094 -0.000497 0.000143 -0.000041 14 H -0.000027 -0.000167 0.000042 0.000005 0.000031 -0.000063 15 H 0.000094 0.000042 0.000111 -0.000084 0.000043 0.000017 16 C -0.000497 0.000005 -0.000084 0.031507 -0.017062 0.012086 17 H 0.000143 0.000031 0.000043 -0.017062 0.017247 -0.009368 18 H -0.000041 -0.000063 0.000017 0.012086 -0.009368 0.009256 19 H -0.000215 0.000006 -0.000001 0.006580 -0.006334 0.003794 20 O -0.000456 0.000061 -0.000013 0.008204 -0.004123 0.003736 19 20 1 H -0.000804 0.013466 2 C -0.003685 0.023230 3 H 0.002568 -0.011212 4 H -0.002767 0.006536 5 C -0.011104 -0.213468 6 C -0.000803 0.014204 7 H -0.000651 -0.000962 8 H 0.000513 0.003681 9 C 0.000583 0.005015 10 H 0.000117 0.000315 11 H -0.000092 -0.002063 12 C -0.000082 -0.000258 13 H -0.000215 -0.000456 14 H 0.000006 0.000061 15 H -0.000001 -0.000013 16 C 0.006580 0.008204 17 H -0.006334 -0.004123 18 H 0.003794 0.003736 19 H 0.006655 0.006849 20 O 0.006849 1.085717 Mulliken charges and spin densities: 1 2 1 H 0.242727 0.006959 2 C -1.341638 0.129838 3 H 0.297977 0.006682 4 H 0.259377 0.004296 5 C 2.265006 -0.159056 6 C -0.744960 0.022136 7 H 0.344442 -0.000980 8 H 0.248631 0.001363 9 C -0.443250 0.011680 10 H 0.259273 0.000642 11 H 0.224161 -0.006907 12 C -0.961044 0.000057 13 H 0.328353 0.000287 14 H 0.204579 0.000005 15 H 0.237375 -0.000036 16 C -1.297769 0.040166 17 H 0.334895 -0.001178 18 H 0.312960 0.004458 19 H 0.187381 0.001128 20 O -0.958476 0.938460 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.541558 0.147775 5 C 2.265006 -0.159056 6 C -0.151886 0.022519 9 C 0.040184 0.005415 12 C -0.190737 0.000313 16 C -0.462533 0.044574 20 O -0.958476 0.938460 Electronic spatial extent (au): = 946.9442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3615 Y= 0.5182 Z= -1.9178 Tot= 2.0192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2369 YY= -45.6002 ZZ= -48.3992 XY= -0.9583 XZ= 3.2397 YZ= 1.2855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1752 YY= 0.8119 ZZ= -1.9871 XY= -0.9583 XZ= 3.2397 YZ= 1.2855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6883 YYY= -3.3226 ZZZ= -1.4350 XYY= -2.6689 XXY= -1.1876 XXZ= -0.8578 XZZ= 3.2100 YZZ= 2.0013 YYZ= 0.9264 XYZ= -1.0468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.6373 YYYY= -270.1795 ZZZZ= -195.0736 XXXY= -5.3926 XXXZ= 2.5922 YYYX= 0.8815 YYYZ= 0.8167 ZZZX= 2.7874 ZZZY= -1.6431 XXYY= -180.8570 XXZZ= -175.5017 YYZZ= -80.5880 XXYZ= 3.1675 YYXZ= -0.6908 ZZXY= -1.2780 N-N= 3.258345579493D+02 E-N=-1.376014612148D+03 KE= 3.094589475245D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00161 -7.18811 -2.56489 -2.39769 2 C(13) 0.07415 83.35577 29.74341 27.80449 3 H(1) 0.00754 33.69438 12.02299 11.23924 4 H(1) -0.00151 -6.74827 -2.40795 -2.25098 5 C(13) -0.02878 -32.34993 -11.54326 -10.79078 6 C(13) 0.00415 4.66677 1.66522 1.55667 7 H(1) -0.00046 -2.03883 -0.72751 -0.68008 8 H(1) -0.00020 -0.90437 -0.32270 -0.30167 9 C(13) -0.00161 -1.81177 -0.64648 -0.60434 10 H(1) 0.00000 0.02163 0.00772 0.00722 11 H(1) 0.00006 0.26474 0.09447 0.08831 12 C(13) -0.00023 -0.25622 -0.09143 -0.08547 13 H(1) -0.00001 -0.06151 -0.02195 -0.02052 14 H(1) 0.00014 0.64442 0.22994 0.21495 15 H(1) 0.00006 0.27144 0.09686 0.09054 16 C(13) 0.01620 18.21120 6.49821 6.07460 17 H(1) 0.00075 3.37177 1.20313 1.12470 18 H(1) -0.00062 -2.76791 -0.98766 -0.92328 19 H(1) -0.00039 -1.73926 -0.62061 -0.58015 20 O(17) 0.03104 -18.81413 -6.71335 -6.27572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007242 0.004413 0.002829 2 Atom 0.023678 -0.073082 0.049404 3 Atom -0.004842 -0.008317 0.013159 4 Atom 0.013185 -0.010979 -0.002206 5 Atom 0.006597 -0.027925 0.021327 6 Atom 0.007956 -0.009140 0.001185 7 Atom 0.000108 -0.004598 0.004490 8 Atom -0.001738 0.000595 0.001143 9 Atom 0.003767 -0.007606 0.003839 10 Atom 0.003376 -0.001478 -0.001898 11 Atom 0.015327 -0.008331 -0.006996 12 Atom 0.002838 -0.001898 -0.000940 13 Atom 0.002326 -0.000947 -0.001379 14 Atom 0.001537 -0.001247 -0.000290 15 Atom 0.002312 -0.001166 -0.001146 16 Atom -0.024538 0.042036 -0.017498 17 Atom -0.004426 0.001772 0.002654 18 Atom -0.002398 0.008035 -0.005637 19 Atom -0.005676 0.011500 -0.005824 20 Atom 1.943501 -1.060753 -0.882748 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010455 0.010297 0.009134 2 Atom 0.013622 0.110959 0.015612 3 Atom 0.003044 -0.001114 -0.006376 4 Atom -0.010420 0.008556 -0.002638 5 Atom 0.027127 0.007735 -0.007307 6 Atom -0.013434 -0.019402 0.008696 7 Atom -0.000908 -0.005173 0.000362 8 Atom -0.006055 -0.006222 0.007634 9 Atom -0.001294 -0.001303 0.000835 10 Atom -0.002768 -0.001681 0.000912 11 Atom -0.001972 -0.001030 0.000311 12 Atom 0.001006 -0.001822 -0.000551 13 Atom 0.002264 -0.001677 -0.000917 14 Atom 0.000387 -0.001655 -0.000210 15 Atom 0.000611 -0.000591 -0.000098 16 Atom 0.010348 -0.003852 -0.020345 17 Atom 0.002840 -0.002469 -0.005352 18 Atom 0.009661 -0.000126 -0.003093 19 Atom -0.004109 0.000417 -0.004661 20 Atom 1.604888 1.783520 0.772052 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0150 -8.007 -2.857 -2.671 0.8834 -0.3105 -0.3510 1 H(1) Bbb -0.0055 -2.949 -1.052 -0.984 0.0388 -0.6980 0.7151 Bcc 0.0205 10.956 3.909 3.655 0.4670 0.6453 0.6045 Baa -0.0753 -10.106 -3.606 -3.371 -0.5777 -0.5690 0.5852 2 C(13) Bbb -0.0749 -10.045 -3.584 -3.351 -0.4771 0.8172 0.3234 Bcc 0.1502 20.151 7.190 6.722 0.6622 0.0924 0.7436 Baa -0.0112 -5.970 -2.130 -1.991 -0.3910 0.8946 0.2164 3 H(1) Bbb -0.0039 -2.081 -0.742 -0.694 0.9155 0.3537 0.1919 Bcc 0.0151 8.051 2.873 2.685 -0.0952 -0.2731 0.9573 Baa -0.0149 -7.938 -2.832 -2.648 0.3610 0.9312 -0.0499 4 H(1) Bbb -0.0057 -3.036 -1.083 -1.013 -0.3244 0.1756 0.9295 Bcc 0.0206 10.974 3.916 3.660 0.8743 -0.3194 0.3655 Baa -0.0444 -5.956 -2.125 -1.987 -0.4822 0.8626 0.1527 5 C(13) Bbb 0.0189 2.535 0.905 0.846 0.6332 0.4637 -0.6197 Bcc 0.0255 3.421 1.221 1.141 0.6054 0.2021 0.7698 Baa -0.0172 -2.303 -0.822 -0.768 0.6357 0.6905 0.3450 6 C(13) Bbb -0.0135 -1.806 -0.644 -0.602 0.2758 -0.6206 0.7340 Bcc 0.0306 4.109 1.466 1.371 0.7210 -0.3715 -0.5850 Baa -0.0049 -2.588 -0.924 -0.863 0.3169 0.9382 0.1391 7 H(1) Bbb -0.0031 -1.663 -0.593 -0.555 0.7700 -0.3401 0.5398 Bcc 0.0080 4.252 1.517 1.418 -0.5538 0.0639 0.8302 Baa -0.0068 -3.619 -1.291 -1.207 0.3085 0.7945 -0.5230 8 H(1) Bbb -0.0067 -3.566 -1.272 -1.189 0.8117 0.0667 0.5802 Bcc 0.0135 7.184 2.564 2.396 -0.4959 0.6036 0.6243 Baa -0.0078 -1.046 -0.373 -0.349 0.1044 0.9927 -0.0595 9 C(13) Bbb 0.0025 0.337 0.120 0.112 0.7037 -0.0315 0.7098 Bcc 0.0053 0.709 0.253 0.236 0.7028 -0.1160 -0.7018 Baa -0.0028 -1.483 -0.529 -0.495 0.3112 0.8917 -0.3287 10 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 0.3655 0.2070 0.9075 Bcc 0.0051 2.746 0.980 0.916 0.8773 -0.4025 -0.2615 Baa -0.0085 -4.550 -1.624 -1.518 0.0750 0.9859 -0.1497 11 H(1) Bbb -0.0070 -3.741 -1.335 -1.248 0.0584 0.1455 0.9876 Bcc 0.0155 8.291 2.958 2.766 0.9955 -0.0829 -0.0466 Baa -0.0022 -0.290 -0.104 -0.097 -0.0766 0.9468 0.3127 12 C(13) Bbb -0.0016 -0.220 -0.079 -0.073 0.4131 -0.2553 0.8742 Bcc 0.0038 0.510 0.182 0.170 0.9075 0.1961 -0.3715 Baa -0.0021 -1.138 -0.406 -0.379 -0.2615 0.8516 0.4543 13 H(1) Bbb -0.0020 -1.074 -0.383 -0.358 0.4750 -0.2962 0.8286 Bcc 0.0041 2.211 0.789 0.738 0.8402 0.4325 -0.3270 Baa -0.0013 -0.696 -0.248 -0.232 -0.2889 0.9148 -0.2822 14 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.4293 0.3873 0.8159 Bcc 0.0026 1.368 0.488 0.456 0.8557 0.1146 -0.5047 Baa -0.0013 -0.678 -0.242 -0.226 -0.1839 0.9775 -0.1034 15 H(1) Bbb -0.0012 -0.664 -0.237 -0.221 0.1407 0.1303 0.9814 Bcc 0.0025 1.342 0.479 0.447 0.9728 0.1659 -0.1615 Baa -0.0263 -3.532 -1.260 -1.178 0.9611 -0.0657 0.2682 16 C(13) Bbb -0.0236 -3.172 -1.132 -1.058 -0.2342 0.3212 0.9176 Bcc 0.0500 6.704 2.392 2.236 0.1464 0.9447 -0.2933 Baa -0.0056 -2.967 -1.059 -0.990 0.9488 -0.3037 0.0873 17 H(1) Bbb -0.0031 -1.650 -0.589 -0.550 0.1553 0.6887 0.7082 Bcc 0.0087 4.617 1.648 1.540 -0.2752 -0.6584 0.7006 Baa -0.0089 -4.750 -1.695 -1.584 0.7388 -0.5033 -0.4482 18 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 0.4522 -0.1229 0.8834 Bcc 0.0142 7.562 2.698 2.522 0.4997 0.8553 -0.1367 Baa -0.0074 -3.949 -1.409 -1.317 0.5537 0.3109 0.7725 19 H(1) Bbb -0.0061 -3.278 -1.170 -1.093 0.8062 0.0317 -0.5907 Bcc 0.0135 7.226 2.579 2.410 -0.2081 0.9499 -0.2331 Baa -1.7569 127.131 45.364 42.406 -0.4325 0.8971 0.0901 20 O(17) Bbb -1.7442 126.208 45.034 42.099 -0.3308 -0.2508 0.9097 Bcc 3.5011 -253.340 -90.398 -84.505 0.8387 0.3637 0.4053 --------------------------------------------------------------------------------- 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 0.001117080 0.003499107 0.000160030 2 6 0.002081173 0.000548474 0.000909364 3 1 -0.000232914 -0.001059347 0.003783113 4 1 0.003229401 -0.001500017 -0.001076375 5 6 -0.002165507 -0.001411791 0.002389825 6 6 0.000106357 0.001045777 0.000782473 7 1 -0.000632623 -0.000413650 0.003759461 8 1 0.000955759 0.003693868 0.000206840 9 6 -0.000640524 -0.000010362 -0.000549338 10 1 -0.002134970 0.003778805 0.000035456 11 1 0.000542636 -0.000139957 -0.003885803 12 6 -0.000512896 -0.000351346 0.000027264 13 1 0.000794579 -0.003560962 -0.000064150 14 1 -0.001492322 0.000448552 0.003876693 15 1 -0.003782712 -0.000308592 -0.002120984 16 6 0.000319155 -0.001407001 -0.000011598 17 1 -0.000744528 -0.002039350 0.003282530 18 1 -0.002144959 -0.001457455 -0.002133798 19 1 0.002949288 -0.002207260 -0.001136124 20 8 0.002388527 0.002852508 -0.008234879 ------------------------------------------------------------------- Cartesian Forces: Max 0.008234879 RMS 0.002243920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009035063 RMS 0.002421792 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00295 Eigenvalues --- 0.03146 0.03186 0.04110 0.04689 0.04700 Eigenvalues --- 0.05311 0.05467 0.05501 0.05513 0.05582 Eigenvalues --- 0.05806 0.05902 0.07820 0.08727 0.08772 Eigenvalues --- 0.12504 0.12536 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17659 0.18293 0.21925 0.21981 Eigenvalues --- 0.26338 0.27519 0.28003 0.28195 0.28915 Eigenvalues --- 0.33705 0.33845 0.33905 0.33930 0.34023 Eigenvalues --- 0.34032 0.34074 0.34148 0.34208 0.34265 Eigenvalues --- 0.34351 0.34404 0.34426 0.48641 RFO step: Lambda=-2.09385815D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05760281 RMS(Int)= 0.00054903 Iteration 2 RMS(Cart)= 0.00092807 RMS(Int)= 0.00003554 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 -0.00364 0.00000 -0.01052 -0.01052 2.05601 R2 2.07081 -0.00391 0.00000 -0.01139 -0.01139 2.05943 R3 2.06617 -0.00369 0.00000 -0.01065 -0.01065 2.05553 R4 2.95923 -0.00740 0.00000 -0.02788 -0.02788 2.93135 R5 2.93201 -0.00818 0.00000 -0.02950 -0.02950 2.90251 R6 2.91714 -0.00699 0.00000 -0.02461 -0.02461 2.89253 R7 2.61262 -0.00904 0.00000 -0.01850 -0.01850 2.59413 R8 2.07831 -0.00379 0.00000 -0.01119 -0.01119 2.06712 R9 2.07275 -0.00381 0.00000 -0.01113 -0.01113 2.06162 R10 2.92132 -0.00757 0.00000 -0.02684 -0.02684 2.89449 R11 2.07448 -0.00434 0.00000 -0.01270 -0.01270 2.06178 R12 2.07592 -0.00389 0.00000 -0.01143 -0.01143 2.06450 R13 2.90180 -0.00635 0.00000 -0.02182 -0.02182 2.87998 R14 2.06980 -0.00358 0.00000 -0.01040 -0.01040 2.05940 R15 2.07490 -0.00414 0.00000 -0.01215 -0.01215 2.06275 R16 2.07291 -0.00433 0.00000 -0.01266 -0.01266 2.06025 R17 2.07206 -0.00385 0.00000 -0.01122 -0.01122 2.06084 R18 2.06741 -0.00329 0.00000 -0.00951 -0.00951 2.05790 R19 2.06886 -0.00382 0.00000 -0.01108 -0.01108 2.05777 A1 1.90485 0.00042 0.00000 0.00219 0.00218 1.90703 A2 1.90590 0.00058 0.00000 0.00409 0.00409 1.90999 A3 1.93224 -0.00050 0.00000 -0.00297 -0.00297 1.92927 A4 1.90629 0.00044 0.00000 0.00253 0.00252 1.90881 A5 1.88540 -0.00045 0.00000 -0.00305 -0.00306 1.88234 A6 1.92879 -0.00048 0.00000 -0.00273 -0.00274 1.92605 A7 1.90194 0.00039 0.00000 0.00212 0.00213 1.90408 A8 1.90291 0.00101 0.00000 0.00561 0.00561 1.90852 A9 1.79308 -0.00029 0.00000 0.00400 0.00398 1.79706 A10 1.99639 -0.00173 0.00000 -0.01325 -0.01325 1.98313 A11 1.93912 0.00052 0.00000 0.00223 0.00220 1.94132 A12 1.91899 0.00029 0.00000 0.00133 0.00129 1.92028 A13 1.90502 0.00066 0.00000 -0.00505 -0.00521 1.89981 A14 1.85159 0.00109 0.00000 0.00899 0.00907 1.86066 A15 2.01997 -0.00332 0.00000 -0.01741 -0.01748 2.00249 A16 1.86177 -0.00029 0.00000 0.00701 0.00701 1.86877 A17 1.91604 0.00088 0.00000 -0.00212 -0.00231 1.91373 A18 1.90223 0.00117 0.00000 0.01099 0.01105 1.91328 A19 1.88888 0.00075 0.00000 0.00611 0.00615 1.89503 A20 1.90692 0.00073 0.00000 -0.00179 -0.00189 1.90503 A21 2.00908 -0.00266 0.00000 -0.01401 -0.01406 1.99503 A22 1.84225 -0.00022 0.00000 0.00581 0.00581 1.84806 A23 1.88467 0.00106 0.00000 0.00883 0.00887 1.89354 A24 1.92422 0.00054 0.00000 -0.00289 -0.00299 1.92123 A25 1.96318 -0.00082 0.00000 -0.00574 -0.00575 1.95742 A26 1.93340 -0.00048 0.00000 -0.00321 -0.00322 1.93018 A27 1.93498 -0.00015 0.00000 0.00000 0.00000 1.93497 A28 1.87595 0.00050 0.00000 0.00136 0.00134 1.87729 A29 1.87624 0.00057 0.00000 0.00401 0.00401 1.88025 A30 1.87653 0.00047 0.00000 0.00424 0.00424 1.88077 A31 1.93586 -0.00094 0.00000 -0.00654 -0.00655 1.92931 A32 1.93026 -0.00066 0.00000 -0.00437 -0.00439 1.92587 A33 1.91940 -0.00033 0.00000 -0.00095 -0.00096 1.91845 A34 1.89219 0.00061 0.00000 0.00172 0.00169 1.89389 A35 1.90124 0.00072 0.00000 0.00507 0.00507 1.90631 A36 1.88375 0.00066 0.00000 0.00557 0.00557 1.88933 D1 0.98504 0.00058 0.00000 0.00536 0.00536 0.99040 D2 -3.10814 -0.00066 0.00000 -0.00606 -0.00606 -3.11420 D3 -1.07284 -0.00004 0.00000 -0.00016 -0.00015 -1.07299 D4 -1.09973 0.00063 0.00000 0.00631 0.00632 -1.09341 D5 1.09028 -0.00060 0.00000 -0.00510 -0.00510 1.08518 D6 3.12558 0.00001 0.00000 0.00080 0.00080 3.12638 D7 3.09897 0.00065 0.00000 0.00671 0.00671 3.10567 D8 -0.99421 -0.00058 0.00000 -0.00470 -0.00471 -0.99893 D9 1.04109 0.00003 0.00000 0.00119 0.00120 1.04228 D10 1.04655 0.00037 0.00000 -0.02716 -0.02720 1.01935 D11 -0.95353 -0.00018 0.00000 -0.03750 -0.03751 -0.99103 D12 -3.06531 -0.00040 0.00000 -0.04722 -0.04718 -3.11248 D13 -1.08804 -0.00003 0.00000 -0.02686 -0.02690 -1.11493 D14 -3.08811 -0.00058 0.00000 -0.03720 -0.03721 -3.12532 D15 1.08330 -0.00080 0.00000 -0.04692 -0.04688 1.03641 D16 3.00992 0.00052 0.00000 -0.02000 -0.02004 2.98988 D17 1.00985 -0.00003 0.00000 -0.03034 -0.03035 0.97950 D18 -1.10193 -0.00025 0.00000 -0.04006 -0.04002 -1.14195 D19 -1.18693 -0.00005 0.00000 -0.00289 -0.00287 -1.18980 D20 2.99620 0.00024 0.00000 0.00216 0.00215 2.99835 D21 0.91730 0.00003 0.00000 -0.00140 -0.00140 0.91590 D22 0.94712 0.00001 0.00000 -0.00510 -0.00510 0.94202 D23 -1.15293 0.00030 0.00000 -0.00006 -0.00007 -1.15301 D24 3.05135 0.00009 0.00000 -0.00362 -0.00362 3.04773 D25 -3.14027 -0.00039 0.00000 -0.01128 -0.01127 3.13164 D26 1.04286 -0.00010 0.00000 -0.00624 -0.00624 1.03662 D27 -1.03604 -0.00031 0.00000 -0.00980 -0.00979 -1.04584 D28 2.54114 0.00059 0.00000 0.04320 0.04317 2.58432 D29 0.54344 0.00007 0.00000 0.03401 0.03399 0.57743 D30 -1.63222 0.00074 0.00000 0.04982 0.04977 -1.58245 D31 -1.57643 -0.00031 0.00000 0.02142 0.02144 -1.55499 D32 2.70905 -0.00083 0.00000 0.01223 0.01226 2.72131 D33 0.53339 -0.00016 0.00000 0.02804 0.02803 0.56142 D34 0.45686 0.00051 0.00000 0.03496 0.03498 0.49184 D35 -1.54085 -0.00001 0.00000 0.02577 0.02580 -1.51505 D36 2.56668 0.00066 0.00000 0.04157 0.04157 2.60825 D37 1.06016 -0.00031 0.00000 -0.00992 -0.00989 1.05028 D38 -1.03974 -0.00006 0.00000 -0.00550 -0.00548 -1.04523 D39 -3.12164 -0.00025 0.00000 -0.00872 -0.00869 -3.13033 D40 -3.11091 -0.00031 0.00000 -0.00476 -0.00477 -3.11567 D41 1.07238 -0.00007 0.00000 -0.00035 -0.00036 1.07201 D42 -1.00952 -0.00025 0.00000 -0.00356 -0.00357 -1.01309 D43 -1.10642 0.00030 0.00000 0.00554 0.00553 -1.10089 D44 3.07686 0.00054 0.00000 0.00996 0.00993 3.08679 D45 0.99496 0.00036 0.00000 0.00674 0.00672 1.00169 Item Value Threshold Converged? Maximum Force 0.009035 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.234748 0.001800 NO RMS Displacement 0.057693 0.001200 NO Predicted change in Energy=-1.077212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.329961 -1.361617 -0.779398 2 6 0 -2.109152 -0.296265 -0.781009 3 1 0 -1.911038 0.028335 -1.802309 4 1 0 -2.963067 0.250926 -0.387837 5 6 0 -0.843202 -0.001571 0.065606 6 6 0 0.330785 -0.826836 -0.481948 7 1 0 0.486485 -0.565937 -1.532781 8 1 0 0.017317 -1.871430 -0.454332 9 6 0 1.643963 -0.663296 0.289360 10 1 0 2.193934 -1.604438 0.242823 11 1 0 1.420835 -0.499272 1.346162 12 6 0 2.544536 0.449209 -0.234032 13 1 0 2.060679 1.424685 -0.189675 14 1 0 2.818034 0.264237 -1.274459 15 1 0 3.465505 0.508712 0.346391 16 6 0 -0.580422 1.506320 0.077048 17 1 0 -0.281504 1.850176 -0.913762 18 1 0 0.214949 1.746686 0.780978 19 1 0 -1.479981 2.037342 0.384572 20 8 0 -1.206148 -0.424990 1.319974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087996 0.000000 3 H 1.775897 1.089801 0.000000 4 H 1.776074 1.087737 1.776806 0.000000 5 C 2.184996 1.551203 2.151807 2.182473 0.000000 6 C 2.730208 2.514804 2.738694 3.466971 1.535944 7 H 3.022095 2.715735 2.484738 3.725261 2.154395 8 H 2.423900 2.666408 3.024021 3.659440 2.123017 9 C 4.173963 3.919984 4.182280 4.745431 2.583396 10 H 4.644300 4.612602 4.868194 5.516771 3.438718 11 H 4.396602 4.126364 4.614392 4.773692 2.648281 12 C 5.228502 4.744653 4.742233 5.513316 3.430708 13 H 5.233447 4.549597 4.508316 5.162848 3.245289 14 H 5.421286 4.983455 4.764284 5.848710 3.907824 15 H 6.192976 5.744199 5.809896 6.475498 4.347895 16 C 3.466908 2.514476 2.736231 2.732971 1.530660 17 H 3.811803 2.822255 2.600769 3.166224 2.168786 18 H 4.309627 3.466251 3.761107 3.701785 2.165143 19 H 3.691912 2.683310 3.000727 2.446924 2.159720 20 O 2.558825 2.290440 3.232804 2.541700 1.372753 6 7 8 9 10 6 C 0.000000 7 H 1.093874 0.000000 8 H 1.090963 1.757123 0.000000 9 C 1.531697 2.160886 2.158389 0.000000 10 H 2.145059 2.673319 2.301080 1.091046 0.000000 11 H 2.153484 3.027502 2.663543 1.092484 1.742536 12 C 2.567187 2.636825 3.438130 1.524021 2.137236 13 H 2.854348 2.871340 3.887125 2.182382 3.062743 14 H 2.829298 2.488381 3.616311 2.164323 2.486683 15 H 3.506608 3.682488 4.265704 2.166765 2.468405 16 C 2.566397 2.832682 3.471146 3.114514 4.171492 17 H 2.779884 2.609711 3.761744 3.387102 4.404524 18 H 2.869044 3.282596 3.828291 2.844605 3.928870 19 H 3.497606 3.784216 4.268976 4.130561 5.174969 20 O 2.402200 3.320102 2.595615 3.040080 3.756582 11 12 13 14 15 11 H 0.000000 12 C 2.158549 0.000000 13 H 2.543581 1.089788 0.000000 14 H 3.066394 1.091561 1.759825 0.000000 15 H 2.489227 1.090236 1.760656 1.762425 0.000000 16 C 3.104525 3.313550 2.655789 3.862492 4.175798 17 H 3.677651 3.226646 2.488205 3.500349 4.174636 18 H 2.611114 2.853185 2.110111 3.632978 3.505361 19 H 3.971624 4.370535 3.638871 4.936519 5.176485 20 O 2.628163 4.152925 4.046294 4.837371 4.862510 16 17 18 19 20 16 C 0.000000 17 H 1.090547 0.000000 18 H 1.088994 1.768988 0.000000 19 H 1.088927 1.776809 1.764769 0.000000 20 O 2.380411 3.319777 2.650700 2.648214 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 -2.347637 -1.315698 -0.797263 2 6 0 -2.112802 -0.253443 -0.783011 3 1 0 -1.910801 0.083814 -1.799436 4 1 0 -2.959284 0.298988 -0.381190 5 6 0 -0.842767 0.011799 0.067217 6 6 0 0.320037 -0.820551 -0.493322 7 1 0 0.478778 -0.545979 -1.540209 8 1 0 -0.007166 -1.861220 -0.481209 9 6 0 1.635539 -0.685926 0.279612 10 1 0 2.173037 -1.633429 0.218646 11 1 0 1.414980 -0.534860 1.338882 12 6 0 2.550510 0.422347 -0.227534 13 1 0 2.079572 1.403339 -0.168270 14 1 0 2.821164 0.249429 -1.270774 15 1 0 3.472396 0.460989 0.353197 16 6 0 -0.560125 1.515755 0.101138 17 1 0 -0.257063 1.870478 -0.884569 18 1 0 0.238604 1.735024 0.808147 19 1 0 -1.452493 2.053908 0.417104 20 8 0 -1.210805 -0.425584 1.315294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2092327 1.6639584 1.5723915 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.6208056581 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 329.6077642462 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.50D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008438 0.000020 0.006476 Ang= -1.22 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) = -311.647875985 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0062 = 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 -0.000117666 -0.000030933 -0.000144222 2 6 0.000011400 0.000281141 0.000293564 3 1 -0.000212816 -0.000050205 -0.000032833 4 1 -0.000256131 -0.000105017 -0.000194124 5 6 -0.001149668 -0.001032976 0.001236079 6 6 0.000727537 0.000028808 -0.000552914 7 1 0.000138903 -0.000512308 -0.000224892 8 1 -0.000079734 0.000042500 0.000019538 9 6 -0.000222517 -0.000380742 -0.000051980 10 1 0.000239347 0.000182116 0.000122074 11 1 0.000049016 -0.000377216 0.000293538 12 6 0.001241281 0.000445363 -0.000021128 13 1 0.001398975 -0.000838327 -0.000356407 14 1 0.000111422 0.000044054 -0.000057034 15 1 0.000166144 0.000185181 -0.000226261 16 6 -0.000849957 0.001128661 0.000500002 17 1 -0.000044957 0.000194567 0.000106233 18 1 -0.001159110 0.000276584 0.000033924 19 1 0.000021591 0.000161291 -0.000089688 20 8 -0.000013060 0.000357458 -0.000653469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398975 RMS 0.000499271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005730358 RMS 0.001154906 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.67D-04 DEPred=-1.08D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1896D-01 Trust test= 6.19D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00230 0.00270 0.00296 Eigenvalues --- 0.03266 0.03490 0.04181 0.04712 0.04818 Eigenvalues --- 0.05354 0.05521 0.05539 0.05541 0.05612 Eigenvalues --- 0.05840 0.06118 0.07703 0.08583 0.08595 Eigenvalues --- 0.12381 0.12402 0.15912 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16104 0.17899 0.18172 0.21294 0.21989 Eigenvalues --- 0.26251 0.27665 0.28087 0.28735 0.31642 Eigenvalues --- 0.33378 0.33736 0.33872 0.33920 0.33974 Eigenvalues --- 0.34029 0.34062 0.34127 0.34234 0.34318 Eigenvalues --- 0.34363 0.34416 0.36616 0.47473 RFO step: Lambda=-7.12995553D-04 EMin= 2.23825992D-03 Quartic linear search produced a step of -0.27178. Iteration 1 RMS(Cart)= 0.08297009 RMS(Int)= 0.00238572 Iteration 2 RMS(Cart)= 0.00324684 RMS(Int)= 0.00002035 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00002014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 0.00005 0.00286 -0.00676 -0.00390 2.05211 R2 2.05943 -0.00002 0.00310 -0.00749 -0.00440 2.05503 R3 2.05553 0.00008 0.00289 -0.00679 -0.00390 2.05163 R4 2.93135 0.00049 0.00758 -0.01692 -0.00934 2.92201 R5 2.90251 0.00390 0.00802 -0.00900 -0.00099 2.90153 R6 2.89253 0.00139 0.00669 -0.01253 -0.00584 2.88669 R7 2.59413 -0.00070 0.00503 -0.01310 -0.00807 2.58605 R8 2.06712 0.00011 0.00304 -0.00706 -0.00402 2.06310 R9 2.06162 -0.00002 0.00303 -0.00731 -0.00429 2.05734 R10 2.89449 0.00233 0.00729 -0.01152 -0.00423 2.89026 R11 2.06178 -0.00004 0.00345 -0.00839 -0.00494 2.05684 R12 2.06450 0.00022 0.00311 -0.00700 -0.00390 2.06060 R13 2.87998 0.00183 0.00593 -0.00966 -0.00373 2.87626 R14 2.05940 -0.00139 0.00283 -0.00975 -0.00693 2.05248 R15 2.06275 0.00008 0.00330 -0.00778 -0.00447 2.05828 R16 2.06025 0.00003 0.00344 -0.00821 -0.00477 2.05548 R17 2.06084 -0.00005 0.00305 -0.00744 -0.00439 2.05645 R18 2.05790 -0.00076 0.00259 -0.00784 -0.00525 2.05265 R19 2.05777 0.00004 0.00301 -0.00717 -0.00415 2.05362 A1 1.90703 -0.00020 -0.00059 0.00023 -0.00037 1.90667 A2 1.90999 -0.00026 -0.00111 0.00168 0.00057 1.91056 A3 1.92927 0.00012 0.00081 -0.00148 -0.00067 1.92860 A4 1.90881 -0.00028 -0.00069 0.00054 -0.00015 1.90866 A5 1.88234 0.00021 0.00083 -0.00115 -0.00032 1.88202 A6 1.92605 0.00040 0.00074 0.00017 0.00091 1.92696 A7 1.90408 -0.00125 -0.00058 -0.00389 -0.00446 1.89962 A8 1.90852 -0.00136 -0.00152 -0.00254 -0.00406 1.90446 A9 1.79706 0.00063 -0.00108 -0.00138 -0.00247 1.79459 A10 1.98313 0.00308 0.00360 0.00804 0.01163 1.99477 A11 1.94132 -0.00058 -0.00060 0.00065 0.00004 1.94136 A12 1.92028 -0.00082 -0.00035 -0.00196 -0.00233 1.91795 A13 1.89981 -0.00077 0.00142 0.00539 0.00674 1.90655 A14 1.86066 -0.00261 -0.00246 -0.01110 -0.01352 1.84714 A15 2.00249 0.00573 0.00475 0.00984 0.01454 2.01704 A16 1.86877 0.00073 -0.00190 -0.00086 -0.00274 1.86603 A17 1.91373 -0.00173 0.00063 0.00082 0.00134 1.91507 A18 1.91328 -0.00162 -0.00300 -0.00500 -0.00795 1.90532 A19 1.89503 -0.00075 -0.00167 -0.00360 -0.00528 1.88975 A20 1.90503 -0.00104 0.00051 0.00246 0.00292 1.90795 A21 1.99503 0.00320 0.00382 0.00292 0.00670 2.00173 A22 1.84806 0.00035 -0.00158 -0.00010 -0.00164 1.84642 A23 1.89354 -0.00192 -0.00241 -0.00915 -0.01155 1.88199 A24 1.92123 -0.00006 0.00081 0.00700 0.00778 1.92901 A25 1.95742 0.00130 0.00156 0.00283 0.00439 1.96182 A26 1.93018 -0.00019 0.00087 -0.00347 -0.00260 1.92759 A27 1.93497 0.00019 0.00000 0.00062 0.00062 1.93559 A28 1.87729 -0.00050 -0.00037 -0.00094 -0.00130 1.87600 A29 1.88025 -0.00066 -0.00109 0.00058 -0.00051 1.87974 A30 1.88077 -0.00022 -0.00115 0.00035 -0.00081 1.87996 A31 1.92931 0.00030 0.00178 -0.00219 -0.00040 1.92890 A32 1.92587 0.00047 0.00119 -0.00044 0.00076 1.92663 A33 1.91845 -0.00003 0.00026 -0.00190 -0.00164 1.91680 A34 1.89389 -0.00006 -0.00046 0.00298 0.00253 1.89642 A35 1.90631 -0.00023 -0.00138 0.00173 0.00035 1.90666 A36 1.88933 -0.00047 -0.00151 -0.00005 -0.00157 1.88776 D1 0.99040 -0.00105 -0.00146 -0.00783 -0.00929 0.98111 D2 -3.11420 0.00106 0.00165 -0.00207 -0.00042 -3.11462 D3 -1.07299 -0.00015 0.00004 -0.00613 -0.00609 -1.07909 D4 -1.09341 -0.00100 -0.00172 -0.00655 -0.00826 -1.10167 D5 1.08518 0.00111 0.00139 -0.00078 0.00061 1.08579 D6 3.12638 -0.00010 -0.00022 -0.00484 -0.00506 3.12132 D7 3.10567 -0.00103 -0.00182 -0.00659 -0.00842 3.09726 D8 -0.99893 0.00109 0.00128 -0.00083 0.00046 -0.99847 D9 1.04228 -0.00013 -0.00032 -0.00489 -0.00522 1.03706 D10 1.01935 -0.00075 0.00739 -0.04465 -0.03729 0.98206 D11 -0.99103 0.00014 0.01019 -0.04055 -0.03037 -1.02140 D12 -3.11248 0.00045 0.01282 -0.03241 -0.01955 -3.13204 D13 -1.11493 -0.00018 0.00731 -0.04402 -0.03673 -1.15167 D14 -3.12532 0.00070 0.01011 -0.03993 -0.02981 3.12806 D15 1.03641 0.00102 0.01274 -0.03178 -0.01899 1.01742 D16 2.98988 -0.00101 0.00545 -0.04816 -0.04275 2.94713 D17 0.97950 -0.00013 0.00825 -0.04407 -0.03583 0.94367 D18 -1.14195 0.00019 0.01088 -0.03592 -0.02501 -1.16697 D19 -1.18980 0.00002 0.00078 -0.05197 -0.05119 -1.24100 D20 2.99835 -0.00040 -0.00059 -0.05400 -0.05458 2.94377 D21 0.91590 -0.00010 0.00038 -0.05247 -0.05208 0.86382 D22 0.94202 -0.00048 0.00139 -0.05333 -0.05194 0.89008 D23 -1.15301 -0.00090 0.00002 -0.05535 -0.05533 -1.20834 D24 3.04773 -0.00059 0.00098 -0.05382 -0.05283 2.99489 D25 3.13164 0.00043 0.00306 -0.04792 -0.04487 3.08678 D26 1.03662 0.00001 0.00170 -0.04995 -0.04826 0.98836 D27 -1.04584 0.00032 0.00266 -0.04842 -0.04576 -1.09160 D28 2.58432 -0.00128 -0.01173 -0.09483 -0.10657 2.47775 D29 0.57743 -0.00074 -0.00924 -0.09408 -0.10332 0.47411 D30 -1.58245 -0.00215 -0.01353 -0.10727 -0.12081 -1.70326 D31 -1.55499 0.00050 -0.00583 -0.07998 -0.08580 -1.64079 D32 2.72131 0.00103 -0.00333 -0.07923 -0.08256 2.63875 D33 0.56142 -0.00038 -0.00762 -0.09242 -0.10004 0.46138 D34 0.49184 -0.00059 -0.00951 -0.08347 -0.09297 0.39887 D35 -1.51505 -0.00005 -0.00701 -0.08272 -0.08973 -1.60477 D36 2.60825 -0.00146 -0.01130 -0.09591 -0.10721 2.50105 D37 1.05028 0.00039 0.00269 0.00826 0.01095 1.06123 D38 -1.04523 0.00028 0.00149 0.00994 0.01145 -1.03378 D39 -3.13033 0.00056 0.00236 0.01137 0.01374 -3.11659 D40 -3.11567 0.00015 0.00130 -0.00112 0.00018 -3.11549 D41 1.07201 0.00005 0.00010 0.00057 0.00068 1.07269 D42 -1.01309 0.00033 0.00097 0.00199 0.00297 -1.01012 D43 -1.10089 -0.00054 -0.00150 -0.00259 -0.00412 -1.10501 D44 3.08679 -0.00064 -0.00270 -0.00090 -0.00362 3.08317 D45 1.00169 -0.00037 -0.00183 0.00052 -0.00133 1.00036 Item Value Threshold Converged? Maximum Force 0.005730 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.275193 0.001800 NO RMS Displacement 0.082531 0.001200 NO Predicted change in Energy=-5.546883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.291489 -1.364758 -0.841123 2 6 0 -2.099097 -0.296704 -0.802451 3 1 0 -1.888306 0.066071 -1.805726 4 1 0 -2.973349 0.214482 -0.411219 5 6 0 -0.862649 -0.000705 0.077608 6 6 0 0.335588 -0.789787 -0.469291 7 1 0 0.488269 -0.530504 -1.518752 8 1 0 0.039222 -1.837001 -0.441601 9 6 0 1.645876 -0.618195 0.300743 10 1 0 2.154414 -1.580146 0.327687 11 1 0 1.424166 -0.370543 1.339268 12 6 0 2.606159 0.400024 -0.297354 13 1 0 2.180078 1.398362 -0.335301 14 1 0 2.872944 0.119125 -1.315325 15 1 0 3.524804 0.454334 0.282524 16 6 0 -0.644047 1.509796 0.141450 17 1 0 -0.286238 1.884202 -0.815644 18 1 0 0.087972 1.754232 0.905821 19 1 0 -1.576764 2.006812 0.394422 20 8 0 -1.245007 -0.468122 1.305640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085932 0.000000 3 H 1.772086 1.087474 0.000000 4 H 1.773063 1.085676 1.773132 0.000000 5 C 2.178599 1.546261 2.145548 2.177225 0.000000 6 C 2.714845 2.506355 2.732079 3.458467 1.535423 7 H 2.980305 2.694849 2.467055 3.710045 2.157321 8 H 2.411399 2.659913 3.032802 3.644873 2.110672 9 C 4.167020 3.917296 4.170836 4.747365 2.593026 10 H 4.602018 4.584408 4.858505 5.482758 3.414652 11 H 4.421387 4.123809 4.588474 4.769130 2.637820 12 C 5.234223 4.783302 4.752570 5.583753 3.511952 13 H 5.280682 4.626317 4.526466 5.288208 3.374325 14 H 5.394270 5.015690 4.786733 5.916557 3.988644 15 H 6.196850 5.776633 5.814920 6.539481 4.415745 16 C 3.455804 2.504309 2.724705 2.721935 1.527572 17 H 3.818039 2.836015 2.617725 3.189371 2.164029 18 H 4.294386 3.450769 3.756068 3.671119 2.160884 19 H 3.661269 2.647929 2.950286 2.410800 2.154171 20 O 2.551014 2.280987 3.221769 2.529964 1.368481 6 7 8 9 10 6 C 0.000000 7 H 1.091745 0.000000 8 H 1.088695 1.751809 0.000000 9 C 1.529461 2.158311 2.148930 0.000000 10 H 2.137281 2.699468 2.265352 1.088433 0.000000 11 H 2.152128 3.011606 2.690737 1.090423 1.737727 12 C 2.569183 2.615942 3.407969 1.522049 2.125046 13 H 2.864977 2.825473 3.880997 2.180923 3.051511 14 H 2.824902 2.479935 3.552437 2.158938 2.470485 15 H 3.504877 3.665385 4.233658 2.163567 2.453388 16 C 2.573086 2.863780 3.465236 3.130090 4.172986 17 H 2.767101 2.631545 3.754090 3.352816 4.389271 18 H 2.902461 3.355415 3.835998 2.901998 3.965160 19 H 3.496292 3.789798 4.252676 4.157504 5.176139 20 O 2.398360 3.314413 2.564358 3.064237 3.707972 11 12 13 14 15 11 H 0.000000 12 C 2.160882 0.000000 13 H 2.550413 1.086123 0.000000 14 H 3.063592 1.089194 1.754126 0.000000 15 H 2.491949 1.087712 1.755331 1.757956 0.000000 16 C 3.041044 3.462366 2.866250 4.052824 4.302699 17 H 3.557106 3.292016 2.559196 3.653165 4.215986 18 H 2.547147 3.102060 2.458441 3.919583 3.726936 19 H 3.943366 4.534001 3.875121 5.127036 5.333733 20 O 2.671168 4.260839 4.231744 4.916487 4.964755 16 17 18 19 20 16 C 0.000000 17 H 1.088226 0.000000 18 H 1.086215 1.766456 0.000000 19 H 1.086729 1.773343 1.759736 0.000000 20 O 2.372478 3.309458 2.622126 2.658135 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 -2.281086 -1.354171 -0.861183 2 6 0 -2.082920 -0.286932 -0.829874 3 1 0 -1.854778 0.064841 -1.833272 4 1 0 -2.959932 0.233123 -0.456931 5 6 0 -0.858210 0.010391 0.066009 6 6 0 0.343442 -0.790943 -0.454969 7 1 0 0.513564 -0.542766 -1.504433 8 1 0 0.040435 -1.836093 -0.421710 9 6 0 1.642907 -0.619520 0.333228 10 1 0 2.145219 -1.584113 0.377169 11 1 0 1.406963 -0.360498 1.365826 12 6 0 2.618218 0.387220 -0.259963 13 1 0 2.198738 1.387610 -0.314000 14 1 0 2.898722 0.094891 -1.271004 15 1 0 3.528275 0.441805 0.333279 16 6 0 -0.631573 1.520141 0.118623 17 1 0 -0.257063 1.883134 -0.836476 18 1 0 0.090222 1.767720 0.891656 19 1 0 -1.565030 2.025023 0.352574 20 8 0 -1.261930 -0.442831 1.292524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2530600 1.6211485 1.5444364 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 328.9778269858 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 = 328.9648952357 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.54D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.007877 0.007599 -0.004680 Ang= 1.36 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) = -311.647698373 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0060 = 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 -0.000555221 -0.001402762 -0.000328101 2 6 -0.000964925 -0.000434100 -0.000700886 3 1 -0.000039230 0.000498234 -0.001531624 4 1 -0.001366340 0.000421355 0.000308066 5 6 0.000025347 -0.000512419 0.000494641 6 6 -0.000112926 -0.000514881 -0.000653043 7 1 0.000003640 0.000427230 -0.001288222 8 1 -0.000577928 -0.001446101 -0.000647903 9 6 0.000665402 -0.000731213 0.000264445 10 1 0.000812912 -0.001510193 0.000837705 11 1 0.000294698 0.000421950 0.001430752 12 6 -0.000264345 -0.000150195 0.000399706 13 1 -0.001680092 0.002474577 0.000223086 14 1 0.000480283 -0.000344560 -0.001466383 15 1 0.001467713 0.000346390 0.000772065 16 6 0.000848263 0.000657671 -0.000622253 17 1 0.000296160 0.000902662 -0.001294203 18 1 0.002071742 0.000531645 0.000850835 19 1 -0.000887835 0.001114001 0.000487756 20 8 -0.000517319 -0.000749292 0.002463560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474577 RMS 0.000955947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795918 RMS 0.001193419 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.78D-04 DEPred=-5.55D-04 R=-3.20D-01 Trust test=-3.20D-01 RLast= 3.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61396. Iteration 1 RMS(Cart)= 0.05027546 RMS(Int)= 0.00088542 Iteration 2 RMS(Cart)= 0.00123933 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 0.00149 0.00239 0.00000 0.00239 2.05451 R2 2.05503 0.00157 0.00270 0.00000 0.00270 2.05773 R3 2.05163 0.00141 0.00239 0.00000 0.00239 2.05402 R4 2.92201 0.00380 0.00573 0.00000 0.00573 2.92774 R5 2.90153 0.00142 0.00061 0.00000 0.00061 2.90213 R6 2.88669 0.00348 0.00358 0.00000 0.00358 2.89028 R7 2.58605 0.00261 0.00496 0.00000 0.00496 2.59101 R8 2.06310 0.00134 0.00247 0.00000 0.00247 2.06557 R9 2.05734 0.00153 0.00263 0.00000 0.00263 2.05997 R10 2.89026 0.00282 0.00259 0.00000 0.00259 2.89286 R11 2.05684 0.00173 0.00303 0.00000 0.00303 2.05987 R12 2.06060 0.00140 0.00239 0.00000 0.00239 2.06299 R13 2.87626 0.00159 0.00229 0.00000 0.00229 2.87854 R14 2.05248 0.00293 0.00425 0.00000 0.00425 2.05673 R15 2.05828 0.00158 0.00275 0.00000 0.00275 2.06102 R16 2.05548 0.00167 0.00293 0.00000 0.00293 2.05841 R17 2.05645 0.00155 0.00269 0.00000 0.00269 2.05914 R18 2.05265 0.00211 0.00322 0.00000 0.00322 2.05587 R19 2.05362 0.00139 0.00255 0.00000 0.00255 2.05617 A1 1.90667 -0.00036 0.00022 0.00000 0.00023 1.90689 A2 1.91056 -0.00043 -0.00035 0.00000 -0.00035 1.91021 A3 1.92860 0.00042 0.00041 0.00000 0.00041 1.92901 A4 1.90866 -0.00035 0.00009 0.00000 0.00009 1.90875 A5 1.88202 0.00035 0.00019 0.00000 0.00019 1.88222 A6 1.92696 0.00036 -0.00056 0.00000 -0.00056 1.92640 A7 1.89962 0.00121 0.00274 0.00000 0.00273 1.90235 A8 1.90446 0.00108 0.00249 0.00000 0.00249 1.90695 A9 1.79459 -0.00053 0.00152 0.00000 0.00152 1.79611 A10 1.99477 -0.00269 -0.00714 0.00000 -0.00714 1.98763 A11 1.94136 0.00046 -0.00002 0.00000 -0.00002 1.94134 A12 1.91795 0.00075 0.00143 0.00000 0.00144 1.91939 A13 1.90655 0.00037 -0.00414 0.00000 -0.00411 1.90244 A14 1.84714 0.00167 0.00830 0.00000 0.00829 1.85542 A15 2.01704 -0.00359 -0.00893 0.00000 -0.00892 2.00812 A16 1.86603 -0.00070 0.00168 0.00000 0.00168 1.86771 A17 1.91507 0.00132 -0.00082 0.00000 -0.00078 1.91429 A18 1.90532 0.00111 0.00488 0.00000 0.00487 1.91019 A19 1.88975 0.00077 0.00324 0.00000 0.00324 1.89299 A20 1.90795 0.00102 -0.00179 0.00000 -0.00177 1.90618 A21 2.00173 -0.00205 -0.00412 0.00000 -0.00410 1.99763 A22 1.84642 -0.00058 0.00101 0.00000 0.00100 1.84742 A23 1.88199 0.00137 0.00709 0.00000 0.00709 1.88907 A24 1.92901 -0.00039 -0.00478 0.00000 -0.00476 1.92424 A25 1.96182 -0.00109 -0.00270 0.00000 -0.00270 1.95912 A26 1.92759 0.00028 0.00159 0.00000 0.00159 1.92918 A27 1.93559 0.00055 -0.00038 0.00000 -0.00038 1.93521 A28 1.87600 0.00033 0.00080 0.00000 0.00079 1.87679 A29 1.87974 0.00016 0.00031 0.00000 0.00032 1.88005 A30 1.87996 -0.00021 0.00050 0.00000 0.00050 1.88046 A31 1.92890 0.00027 0.00025 0.00000 0.00025 1.92915 A32 1.92663 -0.00003 -0.00047 0.00000 -0.00046 1.92616 A33 1.91680 0.00081 0.00101 0.00000 0.00101 1.91781 A34 1.89642 -0.00042 -0.00155 0.00000 -0.00155 1.89486 A35 1.90666 -0.00049 -0.00021 0.00000 -0.00021 1.90644 A36 1.88776 -0.00016 0.00096 0.00000 0.00096 1.88872 D1 0.98111 0.00083 0.00570 0.00000 0.00570 0.98681 D2 -3.11462 -0.00101 0.00026 0.00000 0.00025 -3.11436 D3 -1.07909 0.00005 0.00374 0.00000 0.00374 -1.07534 D4 -1.10167 0.00081 0.00507 0.00000 0.00507 -1.09660 D5 1.08579 -0.00103 -0.00038 0.00000 -0.00038 1.08541 D6 3.12132 0.00003 0.00311 0.00000 0.00311 3.12443 D7 3.09726 0.00081 0.00517 0.00000 0.00517 3.10242 D8 -0.99847 -0.00103 -0.00028 0.00000 -0.00028 -0.99875 D9 1.03706 0.00002 0.00320 0.00000 0.00320 1.04027 D10 0.98206 0.00049 0.02290 0.00000 0.02291 1.00496 D11 -1.02140 0.00027 0.01865 0.00000 0.01865 -1.00275 D12 -3.13204 -0.00013 0.01200 0.00000 0.01199 -3.12004 D13 -1.15167 0.00004 0.02255 0.00000 0.02256 -1.12911 D14 3.12806 -0.00018 0.01830 0.00000 0.01830 -3.13683 D15 1.01742 -0.00058 0.01166 0.00000 0.01165 1.02907 D16 2.94713 0.00078 0.02625 0.00000 0.02626 2.97339 D17 0.94367 0.00056 0.02200 0.00000 0.02200 0.96567 D18 -1.16697 0.00016 0.01536 0.00000 0.01535 -1.15162 D19 -1.24100 0.00007 0.03143 0.00000 0.03143 -1.20957 D20 2.94377 0.00045 0.03351 0.00000 0.03351 2.97728 D21 0.86382 0.00015 0.03198 0.00000 0.03198 0.89579 D22 0.89008 0.00059 0.03189 0.00000 0.03189 0.92197 D23 -1.20834 0.00097 0.03397 0.00000 0.03397 -1.17437 D24 2.99489 0.00067 0.03244 0.00000 0.03244 3.02733 D25 3.08678 -0.00026 0.02755 0.00000 0.02755 3.11432 D26 0.98836 0.00011 0.02963 0.00000 0.02963 1.01799 D27 -1.09160 -0.00018 0.02809 0.00000 0.02810 -1.06350 D28 2.47775 0.00080 0.06543 0.00000 0.06543 2.54318 D29 0.47411 0.00053 0.06344 0.00000 0.06344 0.53755 D30 -1.70326 0.00176 0.07417 0.00000 0.07418 -1.62908 D31 -1.64079 -0.00035 0.05268 0.00000 0.05268 -1.58812 D32 2.63875 -0.00061 0.05069 0.00000 0.05068 2.68943 D33 0.46138 0.00062 0.06142 0.00000 0.06142 0.52280 D34 0.39887 0.00020 0.05708 0.00000 0.05708 0.45595 D35 -1.60477 -0.00007 0.05509 0.00000 0.05508 -1.54969 D36 2.50105 0.00117 0.06582 0.00000 0.06582 2.56687 D37 1.06123 -0.00039 -0.00672 0.00000 -0.00673 1.05450 D38 -1.03378 -0.00027 -0.00703 0.00000 -0.00703 -1.04081 D39 -3.11659 -0.00055 -0.00844 0.00000 -0.00844 -3.12503 D40 -3.11549 0.00025 -0.00011 0.00000 -0.00011 -3.11560 D41 1.07269 0.00037 -0.00042 0.00000 -0.00042 1.07227 D42 -1.01012 0.00010 -0.00182 0.00000 -0.00183 -1.01195 D43 -1.10501 0.00013 0.00253 0.00000 0.00253 -1.10247 D44 3.08317 0.00025 0.00222 0.00000 0.00223 3.08540 D45 1.00036 -0.00003 0.00081 0.00000 0.00082 1.00118 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.168789 0.001800 NO RMS Displacement 0.050546 0.001200 NO Predicted change in Energy=-9.652186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.315473 -1.363218 -0.803626 2 6 0 -2.105419 -0.296596 -0.789527 3 1 0 -1.902005 0.042805 -1.803992 4 1 0 -2.967328 0.236814 -0.397063 5 6 0 -0.850927 -0.001349 0.070352 6 6 0 0.332536 -0.812795 -0.476892 7 1 0 0.487220 -0.552452 -1.527157 8 1 0 0.025550 -1.858402 -0.449372 9 6 0 1.644506 -0.646368 0.294140 10 1 0 2.178539 -1.596450 0.275809 11 1 0 1.421489 -0.449925 1.344596 12 6 0 2.568760 0.430712 -0.259005 13 1 0 2.107106 1.416242 -0.246218 14 1 0 2.840240 0.208445 -1.291675 15 1 0 3.488900 0.488096 0.321118 16 6 0 -0.604926 1.507869 0.102256 17 1 0 -0.282758 1.863344 -0.876102 18 1 0 0.166372 1.750365 0.830176 19 1 0 -1.517977 2.025650 0.388883 20 8 0 -1.221857 -0.441812 1.314671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087200 0.000000 3 H 1.774426 1.088903 0.000000 4 H 1.774912 1.086942 1.775388 0.000000 5 C 2.182526 1.549295 2.149391 2.180448 0.000000 6 C 2.724275 2.511539 2.736133 3.463691 1.535743 7 H 3.005982 2.707645 2.477774 3.719403 2.155549 8 H 2.418903 2.663827 3.027383 3.653764 2.118247 9 C 4.171378 3.919007 4.177901 4.746239 2.587144 10 H 4.627712 4.601832 4.864521 5.503958 3.429901 11 H 4.406114 4.125176 4.604563 4.771447 2.643632 12 C 5.231685 4.760083 4.746072 5.541203 3.462573 13 H 5.253123 4.579779 4.515082 5.211879 3.295412 14 H 5.411995 4.996676 4.772714 5.876137 3.940031 15 H 6.195414 5.757228 5.811732 6.500908 4.374532 16 C 3.462619 2.510548 2.731778 2.728707 1.529468 17 H 3.814169 2.827531 2.607164 3.175216 2.166950 18 H 4.303866 3.460423 3.759360 3.690126 2.163499 19 H 3.680014 2.669563 2.981251 2.432748 2.157578 20 O 2.555810 2.286792 3.228546 2.537171 1.371104 6 7 8 9 10 6 C 0.000000 7 H 1.093052 0.000000 8 H 1.090088 1.755068 0.000000 9 C 1.530834 2.159920 2.154728 0.000000 10 H 2.142055 2.683501 2.286890 1.090038 0.000000 11 H 2.152977 3.021645 2.674093 1.091688 1.740674 12 C 2.567973 2.628238 3.426981 1.523259 2.132530 13 H 2.858481 2.853173 3.885542 2.181822 3.058419 14 H 2.827611 2.484174 3.592187 2.162243 2.480423 15 H 3.505961 3.675451 4.253762 2.165531 2.462606 16 C 2.568994 2.844766 3.468944 3.120497 4.173079 17 H 2.774829 2.617787 3.758795 3.373791 4.399437 18 H 2.881983 3.311032 3.831484 2.866451 3.944274 19 H 3.497247 3.786640 4.262746 4.141250 5.176545 20 O 2.400721 3.318008 2.583525 3.049485 3.738330 11 12 13 14 15 11 H 0.000000 12 C 2.159465 0.000000 13 H 2.546240 1.088373 0.000000 14 H 3.065327 1.090647 1.757623 0.000000 15 H 2.490297 1.089262 1.758601 1.760700 0.000000 16 C 3.079403 3.370914 2.735863 3.937095 4.224600 17 H 3.631414 3.250292 2.511594 3.558723 4.189277 18 H 2.584806 2.949452 2.244261 3.745576 3.590494 19 H 3.960091 4.434524 3.730410 5.012042 5.238080 20 O 2.643528 4.196014 4.119555 4.869960 4.903377 16 17 18 19 20 16 C 0.000000 17 H 1.089651 0.000000 18 H 1.087921 1.768012 0.000000 19 H 1.088079 1.775471 1.762826 0.000000 20 O 2.377353 3.315891 2.639612 2.652006 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 -2.322612 -1.328946 -0.825004 2 6 0 -2.101428 -0.264728 -0.802196 3 1 0 -1.888663 0.079593 -1.813078 4 1 0 -2.959902 0.275000 -0.410842 5 6 0 -0.848828 0.011226 0.066802 6 6 0 0.329135 -0.808830 -0.479474 7 1 0 0.492545 -0.542795 -1.526988 8 1 0 0.011008 -1.851302 -0.461064 9 6 0 1.638359 -0.661672 0.300095 10 1 0 2.162458 -1.617191 0.278072 11 1 0 1.411427 -0.470237 1.350637 12 6 0 2.577042 0.409427 -0.240218 13 1 0 2.125721 1.399666 -0.223080 14 1 0 2.852061 0.191534 -1.272884 15 1 0 3.494407 0.453027 0.345472 16 6 0 -0.587142 1.517500 0.110740 17 1 0 -0.255668 1.876388 -0.863254 18 1 0 0.182496 1.746735 0.844688 19 1 0 -1.496315 2.042882 0.395862 20 8 0 -1.231473 -0.433987 1.305872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2257792 1.6471048 1.5613382 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.3558229959 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 329.3427996738 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.51D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Lowest energy guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002263 0.002996 -0.001719 Ang= 0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005627 -0.004607 0.002952 Ang= -0.90 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) = -311.648054340 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0062 = 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 -0.000295490 -0.000556384 -0.000201133 2 6 -0.000364306 0.000010836 -0.000077480 3 1 -0.000151814 0.000146892 -0.000614852 4 1 -0.000677949 0.000108053 0.000000197 5 6 -0.000700392 -0.000836437 0.000930606 6 6 0.000388660 -0.000171173 -0.000562539 7 1 0.000095876 -0.000158334 -0.000633668 8 1 -0.000283014 -0.000528242 -0.000224159 9 6 0.000137943 -0.000501306 0.000008864 10 1 0.000483164 -0.000475748 0.000353087 11 1 0.000133859 -0.000101576 0.000749799 12 6 0.000558841 0.000189188 0.000153767 13 1 -0.000023631 0.000510780 -0.000022302 14 1 0.000247910 -0.000073101 -0.000596515 15 1 0.000656584 0.000267216 0.000162720 16 6 -0.000146887 0.000886233 0.000003180 17 1 0.000048764 0.000448602 -0.000442541 18 1 0.000374925 0.000326645 0.000299891 19 1 -0.000291858 0.000541316 0.000164989 20 8 -0.000191185 -0.000033461 0.000548091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930606 RMS 0.000412029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612996 RMS 0.000570476 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00241 0.00295 0.00496 Eigenvalues --- 0.03240 0.03844 0.04163 0.04717 0.04807 Eigenvalues --- 0.05342 0.05524 0.05540 0.05549 0.05622 Eigenvalues --- 0.05840 0.06534 0.07749 0.08604 0.08651 Eigenvalues --- 0.12431 0.12549 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16092 Eigenvalues --- 0.16097 0.18207 0.18695 0.21896 0.26235 Eigenvalues --- 0.27199 0.28001 0.28703 0.29408 0.32624 Eigenvalues --- 0.33435 0.33740 0.33876 0.33921 0.33974 Eigenvalues --- 0.34029 0.34062 0.34128 0.34234 0.34330 Eigenvalues --- 0.34384 0.34416 0.38480 0.47209 RFO step: Lambda=-1.30851362D-04 EMin= 2.28146009D-03 Quartic linear search produced a step of 0.00182. Iteration 1 RMS(Cart)= 0.02118125 RMS(Int)= 0.00015300 Iteration 2 RMS(Cart)= 0.00019561 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 0.00061 0.00000 0.00146 0.00146 2.05596 R2 2.05773 0.00059 0.00000 0.00144 0.00144 2.05916 R3 2.05402 0.00059 0.00000 0.00141 0.00141 2.05543 R4 2.92774 0.00176 -0.00001 0.00544 0.00544 2.93318 R5 2.90213 0.00261 0.00000 0.00695 0.00695 2.90908 R6 2.89028 0.00217 0.00000 0.00610 0.00609 2.89637 R7 2.59101 0.00056 -0.00001 0.00104 0.00104 2.59205 R8 2.06557 0.00058 0.00000 0.00142 0.00141 2.06698 R9 2.05997 0.00058 0.00000 0.00142 0.00142 2.06139 R10 2.89286 0.00227 0.00000 0.00621 0.00621 2.89906 R11 2.05987 0.00064 0.00000 0.00159 0.00158 2.06146 R12 2.06299 0.00068 0.00000 0.00162 0.00161 2.06460 R13 2.87854 0.00162 0.00000 0.00423 0.00423 2.88277 R14 2.05673 0.00047 0.00000 0.00143 0.00143 2.05816 R15 2.06102 0.00064 0.00000 0.00156 0.00156 2.06258 R16 2.05841 0.00065 0.00000 0.00159 0.00159 2.06000 R17 2.05914 0.00056 0.00000 0.00137 0.00137 2.06051 R18 2.05587 0.00054 0.00000 0.00145 0.00145 2.05732 R19 2.05617 0.00055 0.00000 0.00132 0.00131 2.05748 A1 1.90689 -0.00027 0.00000 -0.00144 -0.00144 1.90545 A2 1.91021 -0.00033 0.00000 -0.00157 -0.00157 1.90864 A3 1.92901 0.00024 0.00000 0.00113 0.00113 1.93014 A4 1.90875 -0.00030 0.00000 -0.00138 -0.00138 1.90737 A5 1.88222 0.00027 0.00000 0.00129 0.00129 1.88351 A6 1.92640 0.00039 0.00000 0.00193 0.00193 1.92833 A7 1.90235 -0.00005 0.00000 0.00050 0.00049 1.90285 A8 1.90695 -0.00022 0.00000 -0.00036 -0.00037 1.90659 A9 1.79611 0.00006 0.00000 -0.00020 -0.00020 1.79591 A10 1.98763 0.00035 0.00001 0.00062 0.00063 1.98826 A11 1.94134 -0.00009 0.00000 -0.00022 -0.00022 1.94113 A12 1.91939 -0.00009 0.00000 -0.00042 -0.00042 1.91897 A13 1.90244 -0.00019 0.00000 0.00138 0.00138 1.90381 A14 1.85542 -0.00055 -0.00001 -0.00253 -0.00254 1.85288 A15 2.00812 0.00124 0.00001 0.00369 0.00370 2.01182 A16 1.86771 0.00004 0.00000 -0.00279 -0.00280 1.86491 A17 1.91429 -0.00031 0.00000 0.00113 0.00112 1.91541 A18 1.91019 -0.00031 -0.00001 -0.00146 -0.00146 1.90873 A19 1.89299 0.00000 0.00000 0.00133 0.00133 1.89432 A20 1.90618 -0.00010 0.00000 0.00095 0.00095 1.90713 A21 1.99763 0.00067 0.00000 0.00232 0.00233 1.99995 A22 1.84742 -0.00008 0.00000 -0.00318 -0.00318 1.84423 A23 1.88907 -0.00037 -0.00001 -0.00118 -0.00119 1.88788 A24 1.92424 -0.00016 0.00001 -0.00068 -0.00068 1.92357 A25 1.95912 0.00018 0.00000 0.00032 0.00033 1.95945 A26 1.92918 0.00002 0.00000 0.00015 0.00015 1.92933 A27 1.93521 0.00038 0.00000 0.00201 0.00201 1.93722 A28 1.87679 -0.00012 0.00000 -0.00052 -0.00053 1.87627 A29 1.88005 -0.00028 0.00000 -0.00112 -0.00113 1.87893 A30 1.88046 -0.00022 0.00000 -0.00099 -0.00099 1.87947 A31 1.92915 0.00026 0.00000 0.00117 0.00117 1.93032 A32 1.92616 0.00019 0.00000 0.00082 0.00082 1.92698 A33 1.91781 0.00035 0.00000 0.00188 0.00187 1.91969 A34 1.89486 -0.00021 0.00000 -0.00113 -0.00113 1.89374 A35 1.90644 -0.00033 0.00000 -0.00167 -0.00167 1.90477 A36 1.88872 -0.00028 0.00000 -0.00118 -0.00118 1.88754 D1 0.98681 -0.00016 -0.00001 -0.01189 -0.01190 0.97491 D2 -3.11436 0.00010 0.00000 -0.01102 -0.01102 -3.12539 D3 -1.07534 -0.00007 0.00000 -0.01176 -0.01176 -1.08711 D4 -1.09660 -0.00014 -0.00001 -0.01160 -0.01160 -1.10820 D5 1.08541 0.00012 0.00000 -0.01073 -0.01073 1.07469 D6 3.12443 -0.00004 0.00000 -0.01146 -0.01147 3.11296 D7 3.10242 -0.00016 -0.00001 -0.01183 -0.01184 3.09059 D8 -0.99875 0.00010 0.00000 -0.01096 -0.01096 -1.00971 D9 1.04027 -0.00006 0.00000 -0.01170 -0.01170 1.02857 D10 1.00496 -0.00016 -0.00003 0.02119 0.02116 1.02613 D11 -1.00275 0.00017 -0.00002 0.02508 0.02506 -0.97769 D12 -3.12004 0.00018 -0.00001 0.02646 0.02645 -3.09360 D13 -1.12911 -0.00008 -0.00003 0.02086 0.02084 -1.10827 D14 -3.13683 0.00024 -0.00002 0.02475 0.02473 -3.11209 D15 1.02907 0.00025 -0.00001 0.02613 0.02612 1.05519 D16 2.97339 -0.00016 -0.00003 0.02111 0.02108 2.99447 D17 0.96567 0.00017 -0.00003 0.02501 0.02498 0.99065 D18 -1.15162 0.00018 -0.00002 0.02638 0.02637 -1.12525 D19 -1.20957 0.00002 -0.00004 0.01873 0.01869 -1.19088 D20 2.97728 0.00000 -0.00004 0.01885 0.01881 2.99609 D21 0.89579 0.00001 -0.00004 0.01862 0.01858 0.91438 D22 0.92197 0.00004 -0.00004 0.01953 0.01949 0.94147 D23 -1.17437 0.00001 -0.00004 0.01965 0.01961 -1.15475 D24 3.02733 0.00002 -0.00004 0.01942 0.01939 3.04672 D25 3.11432 0.00011 -0.00003 0.01938 0.01935 3.13367 D26 1.01799 0.00008 -0.00003 0.01950 0.01947 1.03745 D27 -1.06350 0.00009 -0.00003 0.01927 0.01924 -1.04426 D28 2.54318 -0.00027 -0.00007 -0.00742 -0.00749 2.53569 D29 0.53755 -0.00012 -0.00007 -0.00487 -0.00494 0.53260 D30 -1.62908 -0.00031 -0.00008 -0.00642 -0.00651 -1.63559 D31 -1.58812 0.00014 -0.00006 -0.00197 -0.00203 -1.59014 D32 2.68943 0.00029 -0.00006 0.00058 0.00052 2.68995 D33 0.52280 0.00010 -0.00007 -0.00097 -0.00104 0.52176 D34 0.45595 -0.00017 -0.00007 -0.00554 -0.00561 0.45034 D35 -1.54969 -0.00002 -0.00006 -0.00300 -0.00306 -1.55275 D36 2.56687 -0.00021 -0.00008 -0.00455 -0.00462 2.56224 D37 1.05450 0.00001 0.00001 -0.00035 -0.00035 1.05415 D38 -1.04081 0.00002 0.00001 -0.00001 0.00000 -1.04081 D39 -3.12503 0.00004 0.00001 -0.00016 -0.00015 -3.12519 D40 -3.11560 0.00017 0.00000 0.00202 0.00202 -3.11359 D41 1.07227 0.00019 0.00000 0.00237 0.00237 1.07464 D42 -1.01195 0.00020 0.00000 0.00221 0.00221 -1.00974 D43 -1.10247 -0.00022 0.00000 -0.00281 -0.00281 -1.10529 D44 3.08540 -0.00021 0.00000 -0.00246 -0.00247 3.08294 D45 1.00118 -0.00020 0.00000 -0.00262 -0.00262 0.99856 Item Value Threshold Converged? Maximum Force 0.002613 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.079795 0.001800 NO RMS Displacement 0.021186 0.001200 NO Predicted change in Energy=-6.612921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.311305 -1.375040 -0.797295 2 6 0 -2.114561 -0.305125 -0.781398 3 1 0 -1.927811 0.039574 -1.798094 4 1 0 -2.981154 0.214858 -0.379284 5 6 0 -0.852652 0.005266 0.067415 6 6 0 0.335195 -0.803026 -0.485305 7 1 0 0.494384 -0.533415 -1.533336 8 1 0 0.023811 -1.848386 -0.471487 9 6 0 1.648329 -0.653126 0.293621 10 1 0 2.176293 -1.607442 0.270245 11 1 0 1.423769 -0.465897 1.346315 12 6 0 2.586381 0.422737 -0.244632 13 1 0 2.133279 1.412943 -0.224756 14 1 0 2.861622 0.208398 -1.278851 15 1 0 3.505297 0.467848 0.340077 16 6 0 -0.617843 1.519724 0.088070 17 1 0 -0.324983 1.876042 -0.899953 18 1 0 0.171423 1.771916 0.794258 19 1 0 -1.526692 2.033098 0.397696 20 8 0 -1.210233 -0.429969 1.318068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087970 0.000000 3 H 1.774768 1.089663 0.000000 4 H 1.775164 1.087686 1.775747 0.000000 5 C 2.186466 1.552172 2.153431 2.184946 0.000000 6 C 2.725528 2.517316 2.748560 3.470662 1.539420 7 H 3.020261 2.724724 2.503086 3.737795 2.160344 8 H 2.404782 2.655247 3.022104 3.646271 2.120053 9 C 4.170127 3.928882 4.200462 4.757973 2.596066 10 H 4.618678 4.605802 4.882044 5.508350 3.437510 11 H 4.401407 4.131923 4.623408 4.779588 2.653238 12 C 5.246405 4.787145 4.789361 5.573041 3.478304 13 H 5.277782 4.615816 4.566617 5.255160 3.314016 14 H 5.431238 5.027282 4.820454 5.911623 3.955948 15 H 6.206666 5.782560 5.854387 6.531120 4.390905 16 C 3.468623 2.515197 2.732119 2.739769 1.532692 17 H 3.811239 2.823851 2.597754 3.175826 2.171183 18 H 4.312808 3.467350 3.758734 3.706801 2.167507 19 H 3.695812 2.683867 2.992746 2.454619 2.162295 20 O 2.565206 2.289357 3.232005 2.536330 1.371652 6 7 8 9 10 6 C 0.000000 7 H 1.093800 0.000000 8 H 1.090839 1.754455 0.000000 9 C 1.534118 2.164184 2.157103 0.000000 10 H 2.146528 2.689843 2.289409 1.090876 0.000000 11 H 2.157193 3.026666 2.678723 1.092542 1.739927 12 C 2.574540 2.636558 3.431650 1.525496 2.134221 13 H 2.865573 2.861236 3.891914 2.184613 3.060981 14 H 2.834700 2.493765 3.596577 2.164941 2.483274 15 H 3.513676 3.684807 4.259614 2.169578 2.465351 16 C 2.575307 2.842777 3.474045 3.146278 4.197565 17 H 2.790192 2.622597 3.765183 3.422758 4.445268 18 H 2.880005 3.291891 3.838031 2.883179 3.964109 19 H 3.505697 3.794815 4.269128 4.160215 5.194408 20 O 2.404095 3.323692 2.595627 3.044777 3.735363 11 12 13 14 15 11 H 0.000000 12 C 2.161585 0.000000 13 H 2.549845 1.089130 0.000000 14 H 3.068158 1.091470 1.758559 0.000000 15 H 2.493422 1.090104 1.759168 1.761408 0.000000 16 C 3.113527 3.403104 2.770908 3.961656 4.262655 17 H 3.686263 3.319274 2.591024 3.616497 4.265176 18 H 2.623156 2.954928 2.239672 3.738922 3.608544 19 H 3.981215 4.463543 3.763964 5.039607 5.270127 20 O 2.634398 4.193258 4.117730 4.871499 4.898853 16 17 18 19 20 16 C 0.000000 17 H 1.090375 0.000000 18 H 1.088688 1.768505 0.000000 19 H 1.088774 1.775575 1.763256 0.000000 20 O 2.380152 3.319785 2.651725 2.648382 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 -2.316747 -1.354862 -0.808245 2 6 0 -2.113314 -0.286286 -0.787302 3 1 0 -1.921606 0.061495 -1.802024 4 1 0 -2.977716 0.237461 -0.385356 5 6 0 -0.851811 0.012571 0.066240 6 6 0 0.332436 -0.800870 -0.486651 7 1 0 0.496196 -0.527870 -1.533099 8 1 0 0.014439 -1.844294 -0.478087 9 6 0 1.644344 -0.662530 0.296467 10 1 0 2.166350 -1.620051 0.270503 11 1 0 1.418078 -0.478310 1.349327 12 6 0 2.590626 0.409645 -0.234692 13 1 0 2.143716 1.402598 -0.211872 14 1 0 2.867351 0.197919 -1.269053 15 1 0 3.508199 0.446502 0.352699 16 6 0 -0.607527 1.525418 0.093919 17 1 0 -0.309718 1.884027 -0.891793 18 1 0 0.181369 1.769658 0.803308 19 1 0 -1.513972 2.043210 0.403235 20 8 0 -1.215558 -0.425647 1.314071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2158661 1.6364509 1.5501202 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 328.6359457204 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 = 328.6229881492 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.55D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002650 -0.001491 -0.001838 Ang= 0.41 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) = -311.648108232 A.U. after 17 cycles NFock= 17 Conv=0.37D-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 -0.000049357 -0.000069814 0.000026085 2 6 0.000150005 0.000090287 -0.000014845 3 1 -0.000001511 0.000023381 -0.000117498 4 1 -0.000075012 0.000081822 0.000007467 5 6 -0.000226081 -0.000297177 0.000721943 6 6 0.000177550 0.000029829 -0.000043092 7 1 -0.000014816 0.000015826 -0.000085547 8 1 0.000029206 -0.000139702 -0.000047628 9 6 -0.000130394 0.000079438 -0.000057929 10 1 -0.000006662 -0.000101685 0.000030863 11 1 -0.000053869 0.000015267 0.000099201 12 6 -0.000008947 -0.000068065 -0.000031752 13 1 -0.000085331 0.000131089 -0.000035354 14 1 0.000040300 0.000011146 -0.000105512 15 1 0.000063558 0.000014569 0.000039337 16 6 0.000105699 0.000071140 -0.000073443 17 1 0.000113820 0.000027850 -0.000100004 18 1 -0.000005405 0.000017234 0.000076837 19 1 -0.000103339 0.000019282 0.000001428 20 8 0.000080587 0.000048284 -0.000290555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721943 RMS 0.000132156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300829 RMS 0.000079631 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 3 2 4 5 DE= -5.39D-05 DEPred=-6.61D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.2426D-01 3.0404D-01 Trust test= 8.15D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00291 0.00308 0.00487 Eigenvalues --- 0.03238 0.03843 0.04180 0.04713 0.04777 Eigenvalues --- 0.05333 0.05514 0.05524 0.05536 0.05609 Eigenvalues --- 0.05828 0.06558 0.07749 0.08656 0.08697 Eigenvalues --- 0.12458 0.12574 0.15906 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.16103 0.18208 0.18696 0.21884 0.26290 Eigenvalues --- 0.26581 0.27900 0.28524 0.28806 0.31682 Eigenvalues --- 0.33472 0.33756 0.33866 0.33917 0.33979 Eigenvalues --- 0.34034 0.34068 0.34130 0.34236 0.34342 Eigenvalues --- 0.34377 0.34418 0.39325 0.47376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.91629852D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86938 0.13062 Iteration 1 RMS(Cart)= 0.01235050 RMS(Int)= 0.00005433 Iteration 2 RMS(Cart)= 0.00006981 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00008 -0.00019 0.00060 0.00041 2.05638 R2 2.05916 0.00012 -0.00019 0.00070 0.00051 2.05967 R3 2.05543 0.00010 -0.00018 0.00065 0.00046 2.05589 R4 2.93318 0.00001 -0.00071 0.00157 0.00086 2.93404 R5 2.90908 0.00010 -0.00091 0.00217 0.00126 2.91035 R6 2.89637 0.00015 -0.00080 0.00215 0.00136 2.89773 R7 2.59205 -0.00030 -0.00014 -0.00024 -0.00037 2.59167 R8 2.06698 0.00008 -0.00018 0.00061 0.00042 2.06741 R9 2.06139 0.00012 -0.00019 0.00071 0.00053 2.06191 R10 2.89906 -0.00018 -0.00081 0.00116 0.00035 2.89941 R11 2.06146 0.00008 -0.00021 0.00066 0.00045 2.06191 R12 2.06460 0.00011 -0.00021 0.00072 0.00051 2.06512 R13 2.88277 0.00012 -0.00055 0.00150 0.00095 2.88372 R14 2.05816 0.00016 -0.00019 0.00083 0.00064 2.05880 R15 2.06258 0.00011 -0.00020 0.00071 0.00051 2.06309 R16 2.06000 0.00007 -0.00021 0.00064 0.00043 2.06043 R17 2.06051 0.00013 -0.00018 0.00071 0.00053 2.06104 R18 2.05732 0.00005 -0.00019 0.00055 0.00036 2.05769 R19 2.05748 0.00010 -0.00017 0.00061 0.00044 2.05792 A1 1.90545 -0.00001 0.00019 -0.00034 -0.00015 1.90531 A2 1.90864 -0.00001 0.00020 -0.00052 -0.00032 1.90832 A3 1.93014 0.00002 -0.00015 0.00045 0.00030 1.93044 A4 1.90737 -0.00003 0.00018 -0.00062 -0.00044 1.90694 A5 1.88351 0.00004 -0.00017 0.00057 0.00041 1.88392 A6 1.92833 -0.00001 -0.00025 0.00044 0.00019 1.92852 A7 1.90285 0.00006 -0.00006 0.00006 0.00000 1.90284 A8 1.90659 -0.00003 0.00005 -0.00071 -0.00066 1.90593 A9 1.79591 0.00000 0.00003 0.00064 0.00067 1.79658 A10 1.98826 -0.00013 -0.00008 -0.00117 -0.00126 1.98700 A11 1.94113 0.00006 0.00003 0.00079 0.00082 1.94195 A12 1.91897 0.00006 0.00005 0.00053 0.00059 1.91956 A13 1.90381 0.00007 -0.00018 -0.00007 -0.00025 1.90356 A14 1.85288 0.00013 0.00033 0.00071 0.00104 1.85393 A15 2.01182 -0.00027 -0.00048 -0.00031 -0.00079 2.01103 A16 1.86491 -0.00006 0.00037 -0.00080 -0.00044 1.86448 A17 1.91541 0.00004 -0.00015 -0.00030 -0.00045 1.91496 A18 1.90873 0.00010 0.00019 0.00076 0.00095 1.90968 A19 1.89432 0.00005 -0.00017 0.00070 0.00053 1.89484 A20 1.90713 0.00003 -0.00012 -0.00001 -0.00013 1.90700 A21 1.99995 -0.00021 -0.00030 -0.00038 -0.00068 1.99927 A22 1.84423 -0.00004 0.00042 -0.00081 -0.00039 1.84384 A23 1.88788 0.00009 0.00016 0.00047 0.00062 1.88851 A24 1.92357 0.00009 0.00009 0.00000 0.00009 1.92365 A25 1.95945 -0.00002 -0.00004 -0.00018 -0.00022 1.95923 A26 1.92933 0.00005 -0.00002 0.00028 0.00026 1.92959 A27 1.93722 0.00002 -0.00026 0.00074 0.00048 1.93770 A28 1.87627 -0.00003 0.00007 -0.00043 -0.00036 1.87591 A29 1.87893 0.00001 0.00015 -0.00021 -0.00006 1.87886 A30 1.87947 -0.00002 0.00013 -0.00026 -0.00013 1.87934 A31 1.93032 0.00001 -0.00015 0.00041 0.00026 1.93059 A32 1.92698 0.00000 -0.00011 0.00015 0.00005 1.92703 A33 1.91969 -0.00005 -0.00024 0.00032 0.00007 1.91976 A34 1.89374 0.00000 0.00015 -0.00037 -0.00023 1.89351 A35 1.90477 0.00003 0.00022 -0.00018 0.00004 1.90481 A36 1.88754 0.00001 0.00015 -0.00036 -0.00021 1.88733 D1 0.97491 0.00011 0.00155 0.00513 0.00669 0.98160 D2 -3.12539 -0.00004 0.00144 0.00324 0.00468 -3.12071 D3 -1.08711 0.00002 0.00154 0.00386 0.00540 -1.08171 D4 -1.10820 0.00009 0.00152 0.00493 0.00644 -1.10176 D5 1.07469 -0.00006 0.00140 0.00303 0.00443 1.07912 D6 3.11296 0.00000 0.00150 0.00366 0.00516 3.11812 D7 3.09059 0.00010 0.00155 0.00507 0.00662 3.09720 D8 -1.00971 -0.00004 0.00143 0.00317 0.00460 -1.00511 D9 1.02857 0.00001 0.00153 0.00380 0.00533 1.03390 D10 1.02613 -0.00006 -0.00276 -0.01255 -0.01531 1.01081 D11 -0.97769 -0.00010 -0.00327 -0.01195 -0.01522 -0.99292 D12 -3.09360 -0.00014 -0.00345 -0.01324 -0.01669 -3.11029 D13 -1.10827 0.00002 -0.00272 -0.01088 -0.01360 -1.12187 D14 -3.11209 -0.00001 -0.00323 -0.01028 -0.01351 -3.12560 D15 1.05519 -0.00006 -0.00341 -0.01156 -0.01498 1.04021 D16 2.99447 0.00000 -0.00275 -0.01132 -0.01407 2.98040 D17 0.99065 -0.00003 -0.00326 -0.01072 -0.01398 0.97667 D18 -1.12525 -0.00008 -0.00344 -0.01200 -0.01545 -1.14070 D19 -1.19088 -0.00002 -0.00244 -0.00650 -0.00894 -1.19981 D20 2.99609 -0.00002 -0.00246 -0.00640 -0.00885 2.98724 D21 0.91438 -0.00001 -0.00243 -0.00625 -0.00868 0.90570 D22 0.94147 -0.00006 -0.00255 -0.00775 -0.01030 0.93117 D23 -1.15475 -0.00006 -0.00256 -0.00765 -0.01021 -1.16496 D24 3.04672 -0.00004 -0.00253 -0.00750 -0.01003 3.03668 D25 3.13367 -0.00004 -0.00253 -0.00716 -0.00969 3.12399 D26 1.03745 -0.00004 -0.00254 -0.00706 -0.00960 1.02785 D27 -1.04426 -0.00002 -0.00251 -0.00691 -0.00942 -1.05369 D28 2.53569 0.00002 0.00098 -0.00425 -0.00327 2.53242 D29 0.53260 0.00002 0.00065 -0.00366 -0.00302 0.52958 D30 -1.63559 0.00003 0.00085 -0.00338 -0.00253 -1.63812 D31 -1.59014 -0.00005 0.00026 -0.00482 -0.00456 -1.59470 D32 2.68995 -0.00005 -0.00007 -0.00424 -0.00430 2.68565 D33 0.52176 -0.00004 0.00014 -0.00395 -0.00382 0.51794 D34 0.45034 -0.00003 0.00073 -0.00552 -0.00479 0.44554 D35 -1.55275 -0.00003 0.00040 -0.00494 -0.00454 -1.55729 D36 2.56224 -0.00002 0.00060 -0.00466 -0.00405 2.55819 D37 1.05415 -0.00003 0.00005 -0.00338 -0.00334 1.05082 D38 -1.04081 -0.00001 0.00000 -0.00291 -0.00291 -1.04372 D39 -3.12519 -0.00002 0.00002 -0.00325 -0.00323 -3.12842 D40 -3.11359 -0.00004 -0.00026 -0.00239 -0.00265 -3.11624 D41 1.07464 -0.00002 -0.00031 -0.00192 -0.00223 1.07241 D42 -1.00974 -0.00003 -0.00029 -0.00226 -0.00255 -1.01229 D43 -1.10529 0.00001 0.00037 -0.00309 -0.00272 -1.10801 D44 3.08294 0.00004 0.00032 -0.00262 -0.00230 3.08064 D45 0.99856 0.00002 0.00034 -0.00296 -0.00262 0.99594 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.045771 0.001800 NO RMS Displacement 0.012356 0.001200 NO Predicted change in Energy=-7.479358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.316999 -1.369383 -0.806324 2 6 0 -2.112899 -0.300666 -0.787775 3 1 0 -1.916825 0.043860 -1.803062 4 1 0 -2.979240 0.224747 -0.391557 5 6 0 -0.854838 0.000567 0.070821 6 6 0 0.334393 -0.808182 -0.480114 7 1 0 0.490631 -0.543690 -1.530125 8 1 0 0.026499 -1.854773 -0.460463 9 6 0 1.648815 -0.648557 0.295064 10 1 0 2.178954 -1.602111 0.280137 11 1 0 1.425621 -0.451902 1.346612 12 6 0 2.583186 0.425019 -0.255440 13 1 0 2.126065 1.413911 -0.246597 14 1 0 2.859142 0.200493 -1.287588 15 1 0 3.502317 0.480439 0.328466 16 6 0 -0.614617 1.514771 0.099576 17 1 0 -0.305345 1.873230 -0.882968 18 1 0 0.164946 1.762002 0.818479 19 1 0 -1.526231 2.030822 0.397203 20 8 0 -1.221025 -0.439621 1.317028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088189 0.000000 3 H 1.775072 1.089932 0.000000 4 H 1.775343 1.087931 1.775892 0.000000 5 C 2.187249 1.552626 2.154327 2.185665 0.000000 6 C 2.729696 2.518227 2.746661 3.472023 1.540089 7 H 3.014705 2.718182 2.493100 3.731868 2.160910 8 H 2.418100 2.664471 3.030493 3.655628 2.121628 9 C 4.178555 3.929893 4.194682 4.759517 2.596136 10 H 4.631216 4.610228 4.881019 5.513216 3.437483 11 H 4.414081 4.135167 4.619325 4.783501 2.651955 12 C 5.247396 4.781550 4.773941 5.567695 3.479456 13 H 5.272650 4.604505 4.543630 5.243974 3.314224 14 H 5.430337 5.022167 4.806256 5.906789 3.959658 15 H 6.210800 5.778130 5.839616 6.526439 4.391067 16 C 3.469453 2.515563 2.734840 2.738032 1.533410 17 H 3.816696 2.828806 2.605769 3.179418 2.172216 18 H 4.313422 3.467453 3.762745 3.703140 2.168319 19 H 3.692585 2.680334 2.990275 2.448527 2.163153 20 O 2.564028 2.290184 3.233086 2.540072 1.371455 6 7 8 9 10 6 C 0.000000 7 H 1.094024 0.000000 8 H 1.091118 1.754576 0.000000 9 C 1.534303 2.164186 2.158167 0.000000 10 H 2.147257 2.692163 2.290282 1.091117 0.000000 11 H 2.157462 3.026260 2.681624 1.092814 1.740075 12 C 2.574555 2.634769 3.431638 1.525998 2.135299 13 H 2.863968 2.855571 3.890785 2.185163 3.062129 14 H 2.836158 2.494489 3.596126 2.165771 2.483908 15 H 3.514270 3.684218 4.261096 2.170535 2.467923 16 C 2.575416 2.848641 3.475414 3.137089 4.189462 17 H 2.785951 2.625622 3.766516 3.400869 4.427477 18 H 2.884597 3.307299 3.838740 2.878650 3.957688 19 H 3.505931 3.796108 4.271348 4.155770 5.190405 20 O 2.405178 3.323684 2.591997 3.053530 3.739838 11 12 13 14 15 11 H 0.000000 12 C 2.162294 0.000000 13 H 2.551508 1.089470 0.000000 14 H 3.069138 1.091739 1.758819 0.000000 15 H 2.493702 1.090330 1.759585 1.761725 0.000000 16 C 3.096041 3.396990 2.764298 3.964662 4.251045 17 H 3.656981 3.291614 2.554936 3.602186 4.231517 18 H 2.601845 2.964576 2.258660 3.759324 3.608402 19 H 3.972245 4.460029 3.759565 5.041837 5.262577 20 O 2.646840 4.206219 4.133221 4.882779 4.912610 16 17 18 19 20 16 C 0.000000 17 H 1.090657 0.000000 18 H 1.088881 1.768747 0.000000 19 H 1.089005 1.776016 1.763467 0.000000 20 O 2.381085 3.320803 2.648889 2.653737 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 -2.321903 -1.342482 -0.823350 2 6 0 -2.109000 -0.275608 -0.798728 3 1 0 -1.905012 0.072036 -1.811389 4 1 0 -2.972894 0.255158 -0.404305 5 6 0 -0.852761 0.011065 0.067487 6 6 0 0.332417 -0.804994 -0.481399 7 1 0 0.496077 -0.536885 -1.529360 8 1 0 0.015720 -1.849057 -0.468229 9 6 0 1.644250 -0.660002 0.301007 10 1 0 2.166494 -1.617872 0.284177 11 1 0 1.417473 -0.466433 1.352361 12 6 0 2.590262 0.408304 -0.239781 13 1 0 2.141358 1.400929 -0.228508 14 1 0 2.869470 0.186333 -1.271607 15 1 0 3.506906 0.453298 0.348911 16 6 0 -0.600077 1.523057 0.104605 17 1 0 -0.282944 1.883533 -0.874689 18 1 0 0.177932 1.760385 0.828511 19 1 0 -1.508829 2.045304 0.400171 20 8 0 -1.228800 -0.431898 1.309770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2137463 1.6352919 1.5501822 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 328.5766175212 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 = 328.5636385734 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-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001203 0.001130 0.000823 Ang= -0.21 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) = -311.648113048 A.U. after 17 cycles NFock= 17 Conv=0.34D-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 0.000040726 0.000036866 0.000010092 2 6 0.000089129 0.000017777 -0.000008666 3 1 0.000016976 -0.000007692 0.000084440 4 1 0.000071664 -0.000030643 0.000018885 5 6 -0.000093690 -0.000144557 0.000252563 6 6 0.000067334 0.000082493 -0.000060229 7 1 -0.000016772 0.000029784 0.000079706 8 1 -0.000022387 0.000078068 0.000008253 9 6 -0.000053134 0.000003717 0.000026393 10 1 -0.000047376 0.000066789 -0.000009216 11 1 0.000032933 0.000013941 -0.000052717 12 6 -0.000055641 -0.000044538 -0.000011270 13 1 -0.000015343 -0.000074273 0.000021461 14 1 -0.000031807 -0.000008430 0.000069695 15 1 -0.000073484 -0.000025897 -0.000023616 16 6 -0.000012306 -0.000001629 -0.000039111 17 1 -0.000051990 -0.000069179 0.000049611 18 1 -0.000004067 -0.000050190 -0.000033503 19 1 0.000041922 -0.000047872 -0.000008158 20 8 0.000117314 0.000175465 -0.000374613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374613 RMS 0.000080689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427510 RMS 0.000075231 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 3 2 4 5 6 DE= -4.82D-06 DEPred=-7.48D-06 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 5.1133D-01 1.7209D-01 Trust test= 6.44D-01 RLast= 5.74D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00230 0.00290 0.00365 0.00536 Eigenvalues --- 0.03252 0.03809 0.04119 0.04711 0.04793 Eigenvalues --- 0.05330 0.05509 0.05521 0.05533 0.05613 Eigenvalues --- 0.05825 0.06520 0.07731 0.08648 0.08709 Eigenvalues --- 0.12453 0.12579 0.15886 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16075 Eigenvalues --- 0.16200 0.18217 0.18636 0.21795 0.26011 Eigenvalues --- 0.27218 0.27830 0.28777 0.29293 0.33488 Eigenvalues --- 0.33712 0.33757 0.33893 0.33952 0.34000 Eigenvalues --- 0.34045 0.34082 0.34145 0.34239 0.34343 Eigenvalues --- 0.34373 0.34428 0.39314 0.47311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.00221437D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66485 0.28525 0.04990 Iteration 1 RMS(Cart)= 0.00359504 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05638 -0.00004 -0.00021 0.00009 -0.00012 2.05626 R2 2.05967 -0.00008 -0.00024 0.00006 -0.00018 2.05949 R3 2.05589 -0.00007 -0.00023 0.00007 -0.00015 2.05574 R4 2.93404 -0.00024 -0.00056 -0.00019 -0.00075 2.93329 R5 2.91035 -0.00025 -0.00077 0.00011 -0.00066 2.90968 R6 2.89773 -0.00017 -0.00076 0.00028 -0.00048 2.89724 R7 2.59167 -0.00043 0.00007 -0.00080 -0.00073 2.59094 R8 2.06741 -0.00007 -0.00021 0.00004 -0.00018 2.06723 R9 2.06191 -0.00007 -0.00025 0.00009 -0.00016 2.06175 R10 2.89941 -0.00021 -0.00043 -0.00023 -0.00065 2.89876 R11 2.06191 -0.00008 -0.00023 0.00003 -0.00020 2.06171 R12 2.06512 -0.00006 -0.00025 0.00012 -0.00014 2.06498 R13 2.88372 -0.00023 -0.00053 -0.00006 -0.00059 2.88313 R14 2.05880 -0.00006 -0.00029 0.00013 -0.00015 2.05865 R15 2.06309 -0.00007 -0.00025 0.00007 -0.00017 2.06291 R16 2.06043 -0.00008 -0.00022 0.00003 -0.00019 2.06023 R17 2.06104 -0.00008 -0.00025 0.00006 -0.00019 2.06086 R18 2.05769 -0.00004 -0.00019 0.00008 -0.00012 2.05757 R19 2.05792 -0.00006 -0.00021 0.00006 -0.00015 2.05777 A1 1.90531 0.00003 0.00012 0.00004 0.00016 1.90547 A2 1.90832 0.00004 0.00018 -0.00004 0.00014 1.90847 A3 1.93044 -0.00003 -0.00016 0.00000 -0.00016 1.93029 A4 1.90694 0.00004 0.00021 -0.00001 0.00020 1.90714 A5 1.88392 -0.00003 -0.00020 0.00008 -0.00013 1.88379 A6 1.92852 -0.00005 -0.00016 -0.00006 -0.00022 1.92830 A7 1.90284 -0.00003 -0.00002 -0.00019 -0.00022 1.90262 A8 1.90593 0.00002 0.00024 -0.00029 -0.00006 1.90587 A9 1.79658 0.00001 -0.00021 0.00037 0.00015 1.79673 A10 1.98700 -0.00001 0.00039 -0.00052 -0.00013 1.98687 A11 1.94195 0.00001 -0.00026 0.00044 0.00017 1.94212 A12 1.91956 -0.00001 -0.00018 0.00027 0.00009 1.91965 A13 1.90356 0.00001 0.00002 -0.00002 0.00000 1.90356 A14 1.85393 0.00001 -0.00022 0.00005 -0.00017 1.85375 A15 2.01103 -0.00009 0.00008 -0.00049 -0.00041 2.01062 A16 1.86448 0.00000 0.00029 -0.00003 0.00026 1.86474 A17 1.91496 0.00006 0.00009 0.00019 0.00029 1.91525 A18 1.90968 0.00003 -0.00025 0.00031 0.00007 1.90975 A19 1.89484 0.00002 -0.00024 0.00027 0.00003 1.89487 A20 1.90700 0.00006 0.00000 0.00022 0.00022 1.90722 A21 1.99927 -0.00012 0.00011 -0.00060 -0.00049 1.99878 A22 1.84384 -0.00001 0.00029 -0.00012 0.00017 1.84401 A23 1.88851 0.00005 -0.00015 0.00029 0.00014 1.88865 A24 1.92365 0.00001 0.00000 -0.00001 -0.00001 1.92365 A25 1.95923 -0.00006 0.00006 -0.00032 -0.00026 1.95897 A26 1.92959 -0.00002 -0.00009 0.00002 -0.00007 1.92952 A27 1.93770 -0.00002 -0.00026 0.00019 -0.00007 1.93763 A28 1.87591 0.00004 0.00015 -0.00002 0.00013 1.87604 A29 1.87886 0.00004 0.00008 0.00009 0.00016 1.87903 A30 1.87934 0.00003 0.00009 0.00005 0.00015 1.87949 A31 1.93059 -0.00006 -0.00015 -0.00016 -0.00030 1.93028 A32 1.92703 -0.00004 -0.00006 -0.00010 -0.00016 1.92687 A33 1.91976 -0.00001 -0.00012 0.00004 -0.00008 1.91968 A34 1.89351 0.00005 0.00013 0.00007 0.00020 1.89371 A35 1.90481 0.00003 0.00007 0.00007 0.00014 1.90495 A36 1.88733 0.00004 0.00013 0.00009 0.00022 1.88755 D1 0.98160 0.00000 -0.00165 0.00013 -0.00152 0.98008 D2 -3.12071 -0.00001 -0.00102 -0.00084 -0.00186 -3.12257 D3 -1.08171 -0.00001 -0.00122 -0.00047 -0.00170 -1.08340 D4 -1.10176 0.00000 -0.00158 0.00004 -0.00154 -1.10330 D5 1.07912 -0.00001 -0.00095 -0.00093 -0.00188 1.07723 D6 3.11812 -0.00001 -0.00116 -0.00057 -0.00173 3.11640 D7 3.09720 0.00000 -0.00163 0.00004 -0.00159 3.09562 D8 -1.00511 -0.00002 -0.00100 -0.00093 -0.00193 -1.00703 D9 1.03390 -0.00001 -0.00120 -0.00057 -0.00177 1.03213 D10 1.01081 0.00002 0.00408 0.00136 0.00544 1.01625 D11 -0.99292 0.00002 0.00385 0.00138 0.00523 -0.98769 D12 -3.11029 0.00003 0.00427 0.00125 0.00552 -3.10477 D13 -1.12187 0.00002 0.00352 0.00224 0.00576 -1.11611 D14 -3.12560 0.00001 0.00329 0.00226 0.00555 -3.12005 D15 1.04021 0.00003 0.00372 0.00212 0.00584 1.04605 D16 2.98040 0.00002 0.00366 0.00193 0.00559 2.98599 D17 0.97667 0.00002 0.00344 0.00194 0.00538 0.98205 D18 -1.14070 0.00004 0.00386 0.00181 0.00567 -1.13503 D19 -1.19981 0.00003 0.00206 0.00018 0.00225 -1.19757 D20 2.98724 0.00003 0.00203 0.00027 0.00230 2.98954 D21 0.90570 0.00002 0.00198 0.00020 0.00218 0.90788 D22 0.93117 0.00000 0.00248 -0.00064 0.00184 0.93301 D23 -1.16496 0.00001 0.00244 -0.00056 0.00189 -1.16308 D24 3.03668 -0.00001 0.00240 -0.00063 0.00177 3.03845 D25 3.12399 0.00001 0.00228 -0.00023 0.00205 3.12603 D26 1.02785 0.00002 0.00225 -0.00015 0.00210 1.02995 D27 -1.05369 0.00000 0.00220 -0.00022 0.00198 -1.05171 D28 2.53242 0.00001 0.00147 -0.00282 -0.00135 2.53106 D29 0.52958 -0.00002 0.00126 -0.00294 -0.00168 0.52790 D30 -1.63812 0.00000 0.00117 -0.00265 -0.00148 -1.63960 D31 -1.59470 -0.00001 0.00163 -0.00305 -0.00143 -1.59613 D32 2.68565 -0.00004 0.00142 -0.00317 -0.00175 2.68390 D33 0.51794 -0.00001 0.00133 -0.00289 -0.00155 0.51639 D34 0.44554 0.00004 0.00189 -0.00279 -0.00091 0.44464 D35 -1.55729 0.00001 0.00167 -0.00291 -0.00124 -1.55852 D36 2.55819 0.00004 0.00159 -0.00262 -0.00103 2.55716 D37 1.05082 0.00001 0.00114 -0.00124 -0.00011 1.05071 D38 -1.04372 0.00001 0.00098 -0.00102 -0.00004 -1.04376 D39 -3.12842 0.00000 0.00109 -0.00122 -0.00013 -3.12855 D40 -3.11624 -0.00001 0.00079 -0.00108 -0.00030 -3.11653 D41 1.07241 -0.00001 0.00063 -0.00086 -0.00023 1.07218 D42 -1.01229 -0.00001 0.00074 -0.00106 -0.00032 -1.01260 D43 -1.10801 0.00001 0.00105 -0.00108 -0.00002 -1.10803 D44 3.08064 0.00001 0.00089 -0.00085 0.00004 3.08068 D45 0.99594 0.00000 0.00101 -0.00105 -0.00004 0.99590 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.012259 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-1.526482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.314609 -1.371162 -0.803716 2 6 0 -2.112926 -0.302044 -0.785507 3 1 0 -1.919674 0.043125 -1.801012 4 1 0 -2.979365 0.221421 -0.387155 5 6 0 -0.854003 0.001677 0.070232 6 6 0 0.334811 -0.806021 -0.482162 7 1 0 0.492122 -0.538308 -1.531100 8 1 0 0.026048 -1.852326 -0.465849 9 6 0 1.648091 -0.649606 0.294920 10 1 0 2.177046 -1.603675 0.278810 11 1 0 1.423970 -0.454453 1.346475 12 6 0 2.583912 0.423736 -0.252710 13 1 0 2.127531 1.412869 -0.242659 14 1 0 2.860665 0.200601 -1.284849 15 1 0 3.502331 0.477275 0.332299 16 6 0 -0.615560 1.515949 0.096502 17 1 0 -0.310709 1.873456 -0.887659 18 1 0 0.166577 1.764669 0.811991 19 1 0 -1.526603 2.031080 0.397175 20 8 0 -1.217108 -0.437286 1.317347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088127 0.000000 3 H 1.775044 1.089834 0.000000 4 H 1.775315 1.087850 1.775873 0.000000 5 C 2.186742 1.552231 2.153817 2.185099 0.000000 6 C 2.728042 2.517425 2.746474 3.471085 1.539738 7 H 3.016699 2.719927 2.495531 3.733232 2.160532 8 H 2.413369 2.660971 3.026752 3.652277 2.121131 9 C 4.175001 3.928533 4.195445 4.757864 2.595213 10 H 4.626110 4.607698 4.880648 5.510269 3.436265 11 H 4.409155 4.132579 4.618898 4.780339 2.650663 12 C 5.246025 4.782354 4.777488 5.568578 3.478747 13 H 5.272402 4.606200 4.548025 5.246029 3.313443 14 H 5.430045 5.023803 4.810703 5.908658 3.959112 15 H 6.208385 5.778230 5.842743 6.526520 4.390048 16 C 3.468800 2.514984 2.733219 2.738120 1.533155 17 H 3.814474 2.826875 2.602517 3.178278 2.171700 18 H 4.312799 3.466906 3.760844 3.703582 2.167933 19 H 3.693013 2.680667 2.989732 2.449604 2.162813 20 O 2.564281 2.289711 3.232423 2.538656 1.371069 6 7 8 9 10 6 C 0.000000 7 H 1.093932 0.000000 8 H 1.091034 1.754602 0.000000 9 C 1.533958 2.164024 2.157852 0.000000 10 H 2.146896 2.692536 2.289789 1.091009 0.000000 11 H 2.157262 3.025857 2.681930 1.092741 1.740042 12 C 2.573597 2.633514 3.430532 1.525688 2.135052 13 H 2.862634 2.853372 3.889413 2.184641 3.061686 14 H 2.835054 2.493315 3.594484 2.165377 2.483501 15 H 3.513314 3.683072 4.260120 2.170130 2.467710 16 C 2.574802 2.845350 3.474648 3.138967 4.190936 17 H 2.785807 2.622052 3.764675 3.406058 4.431706 18 H 2.882982 3.301478 3.838655 2.879405 3.958789 19 H 3.505315 3.794106 4.270407 4.156346 5.190614 20 O 2.404714 3.323450 2.593754 3.049557 3.736215 11 12 13 14 15 11 H 0.000000 12 C 2.161961 0.000000 13 H 2.550929 1.089389 0.000000 14 H 3.068722 1.091647 1.758760 0.000000 15 H 2.493242 1.090227 1.759542 1.761661 0.000000 16 C 3.099129 3.398749 2.765900 3.965149 4.253407 17 H 3.663281 3.299042 2.563821 3.607467 4.239916 18 H 2.605996 2.962296 2.254194 3.755150 3.607595 19 H 3.973025 4.461192 3.760886 5.042615 5.263905 20 O 2.641294 4.201689 4.128353 4.879196 4.907122 16 17 18 19 20 16 C 0.000000 17 H 1.090558 0.000000 18 H 1.088818 1.768742 0.000000 19 H 1.088927 1.775961 1.763492 0.000000 20 O 2.380641 3.320111 2.649260 2.652421 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 -2.319634 -1.346038 -0.819591 2 6 0 -2.109788 -0.278612 -0.795384 3 1 0 -1.909340 0.069860 -1.808363 4 1 0 -2.973933 0.249650 -0.398383 5 6 0 -0.852396 0.011296 0.067368 6 6 0 0.332606 -0.802951 -0.483600 7 1 0 0.496666 -0.531495 -1.530540 8 1 0 0.015706 -1.846901 -0.473651 9 6 0 1.643567 -0.660392 0.300035 10 1 0 2.165209 -1.618439 0.281715 11 1 0 1.416260 -0.468496 1.351506 12 6 0 2.590084 0.408259 -0.238310 13 1 0 2.141311 1.400836 -0.225560 14 1 0 2.869717 0.187883 -1.270265 15 1 0 3.506264 0.451914 0.351014 16 6 0 -0.602391 1.523536 0.101924 17 1 0 -0.290393 1.883333 -0.879157 18 1 0 0.178436 1.762801 0.822054 19 1 0 -1.510765 2.044272 0.401011 20 8 0 -1.224450 -0.430750 1.310751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2156523 1.6361955 1.5508665 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 328.6463882027 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 = 328.6334123966 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.55D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000298 -0.000261 Ang= 0.05 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) = -311.648114634 A.U. after 16 cycles NFock= 16 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 0.000001617 0.000009037 0.000003612 2 6 -0.000021898 0.000009139 -0.000028848 3 1 0.000006727 -0.000002092 0.000015529 4 1 0.000005239 -0.000002173 -0.000000754 5 6 -0.000037434 -0.000081959 0.000155915 6 6 0.000011746 -0.000008657 -0.000037158 7 1 -0.000014334 0.000006276 0.000019256 8 1 -0.000000156 0.000006658 -0.000012413 9 6 0.000004251 -0.000005696 0.000023557 10 1 -0.000001103 0.000011719 0.000012228 11 1 0.000008610 0.000003715 -0.000014844 12 6 0.000007902 -0.000008667 -0.000003563 13 1 -0.000015062 -0.000009823 0.000003391 14 1 -0.000004163 -0.000001278 0.000014073 15 1 -0.000005340 0.000003101 -0.000003997 16 6 0.000013239 0.000045113 -0.000013076 17 1 -0.000007376 -0.000017649 0.000008467 18 1 0.000001245 -0.000007078 -0.000003099 19 1 0.000007425 -0.000005059 0.000001693 20 8 0.000038866 0.000055373 -0.000139968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155915 RMS 0.000033101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154834 RMS 0.000019545 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.59D-06 DEPred=-1.53D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.1133D-01 5.7290D-02 Trust test= 1.04D+00 RLast= 1.91D-02 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00228 0.00229 0.00278 0.00350 0.00546 Eigenvalues --- 0.03253 0.03858 0.04066 0.04713 0.04790 Eigenvalues --- 0.05330 0.05506 0.05524 0.05536 0.05614 Eigenvalues --- 0.05826 0.06531 0.07717 0.08622 0.08667 Eigenvalues --- 0.12462 0.12576 0.15833 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16077 Eigenvalues --- 0.16091 0.18236 0.18730 0.21623 0.25580 Eigenvalues --- 0.27346 0.27823 0.28777 0.30011 0.33351 Eigenvalues --- 0.33566 0.33749 0.33894 0.33949 0.34019 Eigenvalues --- 0.34044 0.34116 0.34132 0.34236 0.34345 Eigenvalues --- 0.34373 0.34445 0.38295 0.42366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.32843496D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32330 -0.21845 -0.09454 -0.01031 Iteration 1 RMS(Cart)= 0.00090786 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00001 0.00002 -0.00005 -0.00003 2.05623 R2 2.05949 -0.00002 0.00001 -0.00007 -0.00006 2.05943 R3 2.05574 -0.00001 0.00001 -0.00003 -0.00002 2.05572 R4 2.93329 0.00001 -0.00009 0.00012 0.00002 2.93331 R5 2.90968 0.00000 -0.00001 0.00006 0.00005 2.90974 R6 2.89724 0.00002 0.00005 0.00008 0.00013 2.89737 R7 2.59094 -0.00015 -0.00026 -0.00029 -0.00055 2.59039 R8 2.06723 -0.00002 0.00000 -0.00008 -0.00008 2.06715 R9 2.06175 -0.00001 0.00002 -0.00004 -0.00003 2.06173 R10 2.89876 0.00001 -0.00011 0.00016 0.00005 2.89881 R11 2.06171 -0.00001 0.00000 -0.00005 -0.00005 2.06165 R12 2.06498 -0.00002 0.00003 -0.00008 -0.00006 2.06493 R13 2.88313 -0.00002 -0.00005 -0.00003 -0.00008 2.88305 R14 2.05865 0.00000 0.00003 -0.00005 -0.00002 2.05863 R15 2.06291 -0.00001 0.00001 -0.00007 -0.00005 2.06286 R16 2.06023 -0.00001 0.00000 -0.00003 -0.00004 2.06019 R17 2.06086 -0.00002 0.00001 -0.00008 -0.00007 2.06079 R18 2.05757 0.00000 0.00001 -0.00004 -0.00002 2.05755 R19 2.05777 -0.00001 0.00001 -0.00004 -0.00003 2.05774 A1 1.90547 0.00001 0.00002 0.00002 0.00004 1.90551 A2 1.90847 0.00000 0.00000 -0.00001 -0.00001 1.90845 A3 1.93029 0.00000 -0.00001 -0.00001 -0.00002 1.93027 A4 1.90714 0.00001 0.00001 0.00004 0.00004 1.90718 A5 1.88379 -0.00001 0.00002 -0.00009 -0.00008 1.88371 A6 1.92830 0.00000 -0.00003 0.00005 0.00002 1.92832 A7 1.90262 0.00002 -0.00007 0.00015 0.00008 1.90271 A8 1.90587 0.00000 -0.00009 -0.00004 -0.00013 1.90574 A9 1.79673 0.00000 0.00012 0.00002 0.00014 1.79687 A10 1.98687 -0.00002 -0.00017 -0.00010 -0.00027 1.98661 A11 1.94212 0.00001 0.00014 0.00002 0.00016 1.94229 A12 1.91965 0.00001 0.00009 -0.00003 0.00005 1.91970 A13 1.90356 0.00000 -0.00001 -0.00016 -0.00017 1.90339 A14 1.85375 0.00002 0.00003 0.00012 0.00015 1.85390 A15 2.01062 -0.00005 -0.00018 -0.00011 -0.00029 2.01034 A16 1.86474 -0.00001 0.00001 -0.00002 -0.00001 1.86473 A17 1.91525 0.00002 0.00006 0.00002 0.00008 1.91533 A18 1.90975 0.00002 0.00011 0.00015 0.00026 1.91001 A19 1.89487 0.00002 0.00008 0.00024 0.00032 1.89519 A20 1.90722 0.00001 0.00007 -0.00003 0.00004 1.90726 A21 1.99878 -0.00004 -0.00021 -0.00007 -0.00028 1.99850 A22 1.84401 -0.00001 -0.00002 -0.00003 -0.00005 1.84395 A23 1.88865 0.00001 0.00010 0.00001 0.00010 1.88875 A24 1.92365 0.00000 0.00000 -0.00010 -0.00011 1.92354 A25 1.95897 -0.00003 -0.00010 -0.00015 -0.00026 1.95871 A26 1.92952 0.00000 0.00001 -0.00003 -0.00002 1.92949 A27 1.93763 0.00001 0.00005 0.00014 0.00019 1.93781 A28 1.87604 0.00001 0.00000 0.00000 0.00000 1.87604 A29 1.87903 0.00001 0.00003 0.00002 0.00006 1.87909 A30 1.87949 0.00000 0.00002 0.00002 0.00004 1.87953 A31 1.93028 -0.00002 -0.00006 -0.00012 -0.00018 1.93011 A32 1.92687 -0.00001 -0.00004 -0.00001 -0.00004 1.92683 A33 1.91968 0.00000 0.00000 0.00004 0.00004 1.91972 A34 1.89371 0.00001 0.00003 0.00005 0.00008 1.89378 A35 1.90495 0.00001 0.00003 0.00004 0.00007 1.90502 A36 1.88755 0.00000 0.00004 0.00001 0.00004 1.88759 D1 0.98008 0.00001 0.00009 0.00040 0.00048 0.98057 D2 -3.12257 -0.00001 -0.00022 0.00034 0.00012 -3.12245 D3 -1.08340 0.00000 -0.00010 0.00029 0.00019 -1.08322 D4 -1.10330 0.00001 0.00006 0.00043 0.00049 -1.10282 D5 1.07723 -0.00001 -0.00026 0.00037 0.00012 1.07735 D6 3.11640 0.00000 -0.00014 0.00033 0.00019 3.11659 D7 3.09562 0.00001 0.00006 0.00041 0.00047 3.09609 D8 -1.00703 -0.00001 -0.00025 0.00036 0.00010 -1.00693 D9 1.03213 0.00000 -0.00013 0.00031 0.00018 1.03230 D10 1.01625 0.00000 0.00037 -0.00033 0.00004 1.01630 D11 -0.98769 0.00000 0.00035 -0.00029 0.00006 -0.98763 D12 -3.10477 -0.00001 0.00031 -0.00051 -0.00020 -3.10497 D13 -1.11611 0.00000 0.00065 -0.00031 0.00034 -1.11577 D14 -3.12005 0.00000 0.00063 -0.00028 0.00036 -3.11970 D15 1.04605 0.00000 0.00059 -0.00049 0.00010 1.04615 D16 2.98599 0.00001 0.00055 -0.00021 0.00034 2.98633 D17 0.98205 0.00001 0.00053 -0.00017 0.00036 0.98241 D18 -1.13503 0.00000 0.00049 -0.00039 0.00010 -1.13493 D19 -1.19757 0.00000 -0.00002 0.00108 0.00106 -1.19651 D20 2.98954 0.00000 0.00001 0.00110 0.00111 2.99064 D21 0.90788 0.00000 -0.00001 0.00107 0.00106 0.90894 D22 0.93301 0.00000 -0.00028 0.00117 0.00088 0.93389 D23 -1.16308 0.00001 -0.00026 0.00119 0.00093 -1.16215 D24 3.03845 0.00000 -0.00028 0.00116 0.00088 3.03933 D25 3.12603 0.00000 -0.00015 0.00109 0.00094 3.12697 D26 1.02995 0.00000 -0.00013 0.00112 0.00099 1.03094 D27 -1.05171 0.00000 -0.00015 0.00109 0.00094 -1.05077 D28 2.53106 0.00001 -0.00086 -0.00058 -0.00143 2.52963 D29 0.52790 0.00000 -0.00091 -0.00065 -0.00156 0.52634 D30 -1.63960 0.00001 -0.00081 -0.00044 -0.00125 -1.64086 D31 -1.59613 -0.00001 -0.00096 -0.00085 -0.00181 -1.59794 D32 2.68390 -0.00002 -0.00101 -0.00093 -0.00194 2.68196 D33 0.51639 -0.00001 -0.00091 -0.00072 -0.00163 0.51476 D34 0.44464 0.00000 -0.00085 -0.00077 -0.00163 0.44301 D35 -1.55852 0.00000 -0.00091 -0.00085 -0.00176 -1.56028 D36 2.55716 0.00001 -0.00081 -0.00064 -0.00145 2.55571 D37 1.05071 -0.00001 -0.00039 -0.00069 -0.00107 1.04963 D38 -1.04376 0.00000 -0.00032 -0.00057 -0.00089 -1.04465 D39 -3.12855 -0.00001 -0.00038 -0.00066 -0.00105 -3.12959 D40 -3.11653 0.00000 -0.00035 -0.00042 -0.00078 -3.11731 D41 1.07218 0.00001 -0.00028 -0.00031 -0.00059 1.07159 D42 -1.01260 0.00000 -0.00035 -0.00040 -0.00075 -1.01335 D43 -1.10803 0.00000 -0.00032 -0.00051 -0.00084 -1.10887 D44 3.08068 0.00000 -0.00025 -0.00040 -0.00065 3.08003 D45 0.99590 0.00000 -0.00032 -0.00049 -0.00081 0.99509 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004198 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.096889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.314810 -1.370982 -0.804117 2 6 0 -2.112922 -0.301922 -0.785660 3 1 0 -1.919338 0.043429 -1.801003 4 1 0 -2.979330 0.221618 -0.387369 5 6 0 -0.854086 0.001360 0.070382 6 6 0 0.334921 -0.805906 -0.482310 7 1 0 0.492242 -0.537426 -1.531006 8 1 0 0.026390 -1.852277 -0.466773 9 6 0 1.647957 -0.649313 0.295196 10 1 0 2.176795 -1.603434 0.280324 11 1 0 1.423519 -0.453027 1.346442 12 6 0 2.584002 0.423423 -0.253121 13 1 0 2.127124 1.412333 -0.244881 14 1 0 2.861638 0.198901 -1.284692 15 1 0 3.501907 0.478206 0.332545 16 6 0 -0.615580 1.515685 0.097032 17 1 0 -0.311622 1.873380 -0.887298 18 1 0 0.167230 1.764058 0.811889 19 1 0 -1.526311 2.030743 0.398709 20 8 0 -1.217180 -0.437871 1.317085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088112 0.000000 3 H 1.775032 1.089801 0.000000 4 H 1.775286 1.087839 1.775865 0.000000 5 C 2.186729 1.552242 2.153745 2.185112 0.000000 6 C 2.728359 2.517530 2.746271 3.471178 1.539767 7 H 3.017072 2.719905 2.495197 3.733078 2.160402 8 H 2.413848 2.661193 3.026505 3.652629 2.121260 9 C 4.175262 3.928503 4.195180 4.757752 2.595021 10 H 4.626506 4.607812 4.880819 5.510196 3.435939 11 H 4.409382 4.132204 4.618179 4.779784 2.649959 12 C 5.246126 4.782345 4.777071 5.568610 3.478971 13 H 5.271656 4.605334 4.546347 5.245377 3.313283 14 H 5.430570 5.024550 4.811286 5.909536 3.960032 15 H 6.208517 5.778000 5.842170 6.526143 4.389850 16 C 3.468760 2.514931 2.733105 2.737987 1.533224 17 H 3.813864 2.826120 2.601601 3.177250 2.171607 18 H 4.312827 3.466920 3.760524 3.703807 2.167954 19 H 3.693271 2.681076 2.990421 2.449922 2.162887 20 O 2.564173 2.289622 3.232205 2.538753 1.370776 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 H 1.091020 1.754550 0.000000 9 C 1.533982 2.164072 2.158055 0.000000 10 H 2.147129 2.693512 2.290048 1.090981 0.000000 11 H 2.157291 3.025576 2.682838 1.092712 1.739962 12 C 2.573353 2.632809 3.430137 1.525645 2.135071 13 H 2.861634 2.851056 3.888445 2.184415 3.061561 14 H 2.835093 2.493368 3.593738 2.165302 2.483283 15 H 3.513222 3.682718 4.260197 2.170212 2.468171 16 C 2.574660 2.844828 3.474647 3.138484 4.190449 17 H 2.785786 2.621554 3.764520 3.406203 4.432132 18 H 2.882324 3.300246 3.838320 2.878173 3.957388 19 H 3.505275 3.793923 4.270572 4.155645 5.189822 20 O 2.404638 3.323200 2.594062 3.049257 3.735301 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.550870 1.089380 0.000000 14 H 3.068560 1.091618 1.758732 0.000000 15 H 2.492965 1.090208 1.759557 1.761650 0.000000 16 C 3.097544 3.398966 2.765865 3.966626 4.252708 17 H 3.662305 3.299878 2.563736 3.609900 4.239991 18 H 2.603743 2.961813 2.254253 3.755689 3.606002 19 H 3.970996 4.461282 3.760881 5.044163 5.262862 20 O 2.640905 4.201947 4.128844 4.879700 4.906963 16 17 18 19 20 16 C 0.000000 17 H 1.090524 0.000000 18 H 1.088807 1.768753 0.000000 19 H 1.088910 1.775964 1.763497 0.000000 20 O 2.380511 3.319822 2.649586 2.651986 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 -2.319827 -1.345700 -0.820043 2 6 0 -2.109741 -0.278341 -0.795618 3 1 0 -1.908897 0.070263 -1.808437 4 1 0 -2.973854 0.250043 -0.398742 5 6 0 -0.852472 0.011116 0.067485 6 6 0 0.332724 -0.802765 -0.483687 7 1 0 0.496861 -0.530590 -1.530385 8 1 0 0.016021 -1.846766 -0.474489 9 6 0 1.643408 -0.660042 0.300430 10 1 0 2.164893 -1.618166 0.283411 11 1 0 1.415750 -0.466961 1.351577 12 6 0 2.590212 0.407948 -0.238599 13 1 0 2.140984 1.400331 -0.227724 14 1 0 2.870758 0.186124 -1.269966 15 1 0 3.505858 0.452838 0.351429 16 6 0 -0.602353 1.523399 0.102375 17 1 0 -0.291184 1.883342 -0.878878 18 1 0 0.179121 1.762315 0.821902 19 1 0 -1.510417 2.044099 0.402401 20 8 0 -1.224592 -0.431133 1.310454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2163366 1.6361615 1.5509486 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 328.6577465645 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 = 328.6447698216 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.55D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000024 0.000007 Ang= -0.01 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) = -311.648114779 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 0.000001124 -0.000001890 0.000001353 2 6 -0.000026068 0.000001082 -0.000020025 3 1 0.000005008 0.000000846 -0.000004411 4 1 0.000002174 0.000002310 0.000002823 5 6 0.000017964 -0.000009544 0.000036584 6 6 -0.000007547 -0.000000811 -0.000018408 7 1 0.000003639 0.000002292 -0.000004844 8 1 -0.000000038 -0.000000434 -0.000001753 9 6 0.000004171 -0.000005657 0.000016385 10 1 -0.000003467 -0.000005822 0.000001920 11 1 -0.000002216 0.000000373 0.000002953 12 6 0.000002078 0.000000957 -0.000006904 13 1 -0.000005011 0.000006395 -0.000000123 14 1 0.000002493 -0.000001043 -0.000002070 15 1 0.000002660 -0.000001431 0.000004428 16 6 0.000006553 0.000014243 -0.000007453 17 1 0.000002723 0.000002601 -0.000005114 18 1 0.000003846 0.000000751 0.000001302 19 1 -0.000002933 -0.000003497 0.000000596 20 8 -0.000007152 -0.000001722 0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036584 RMS 0.000008493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024057 RMS 0.000004796 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.45D-07 DEPred=-1.10D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.40D-03 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00231 0.00267 0.00345 0.00538 Eigenvalues --- 0.03250 0.03869 0.03972 0.04713 0.04780 Eigenvalues --- 0.05334 0.05494 0.05525 0.05539 0.05616 Eigenvalues --- 0.05826 0.06577 0.07683 0.08662 0.08747 Eigenvalues --- 0.12475 0.12569 0.15618 0.15929 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16044 0.16083 Eigenvalues --- 0.16265 0.18196 0.18771 0.21472 0.25323 Eigenvalues --- 0.27074 0.27836 0.28680 0.29035 0.33593 Eigenvalues --- 0.33776 0.33821 0.33902 0.33960 0.33998 Eigenvalues --- 0.34072 0.34121 0.34211 0.34316 0.34350 Eigenvalues --- 0.34386 0.34429 0.38121 0.45641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.19885959D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08167 0.00423 -0.04884 -0.02996 -0.00711 Iteration 1 RMS(Cart)= 0.00030147 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 0.00000 0.00001 -0.00001 0.00001 2.05624 R2 2.05943 0.00000 0.00001 0.00000 0.00001 2.05943 R3 2.05572 0.00000 0.00001 -0.00001 0.00000 2.05572 R4 2.93331 0.00002 0.00001 0.00009 0.00010 2.93341 R5 2.90974 0.00000 0.00004 -0.00002 0.00002 2.90976 R6 2.89737 0.00001 0.00006 0.00001 0.00007 2.89745 R7 2.59039 0.00001 -0.00011 0.00004 -0.00007 2.59032 R8 2.06715 0.00001 0.00000 0.00001 0.00001 2.06716 R9 2.06173 0.00000 0.00001 -0.00001 0.00000 2.06173 R10 2.89881 0.00001 0.00000 0.00002 0.00003 2.89883 R11 2.06165 0.00000 0.00001 0.00000 0.00000 2.06166 R12 2.06493 0.00000 0.00001 -0.00001 0.00000 2.06493 R13 2.88305 0.00001 0.00001 0.00002 0.00003 2.88308 R14 2.05863 0.00001 0.00002 0.00001 0.00003 2.05866 R15 2.06286 0.00000 0.00001 0.00000 0.00001 2.06287 R16 2.06019 0.00000 0.00001 0.00000 0.00001 2.06020 R17 2.06079 0.00001 0.00001 0.00000 0.00001 2.06080 R18 2.05755 0.00000 0.00001 0.00000 0.00001 2.05756 R19 2.05774 0.00000 0.00001 -0.00001 0.00000 2.05774 A1 1.90551 0.00000 0.00000 0.00002 0.00002 1.90553 A2 1.90845 0.00000 -0.00001 0.00002 0.00001 1.90847 A3 1.93027 0.00000 0.00000 -0.00004 -0.00003 1.93024 A4 1.90718 0.00000 0.00000 0.00006 0.00005 1.90724 A5 1.88371 0.00000 0.00001 -0.00003 -0.00002 1.88369 A6 1.92832 -0.00001 0.00000 -0.00004 -0.00003 1.92829 A7 1.90271 0.00000 -0.00001 -0.00001 -0.00002 1.90269 A8 1.90574 0.00000 -0.00004 -0.00003 -0.00007 1.90567 A9 1.79687 0.00000 0.00005 -0.00002 0.00002 1.79689 A10 1.98661 -0.00001 -0.00007 -0.00002 -0.00009 1.98651 A11 1.94229 0.00000 0.00006 0.00004 0.00010 1.94239 A12 1.91970 0.00000 0.00003 0.00004 0.00007 1.91977 A13 1.90339 0.00001 -0.00001 0.00002 0.00001 1.90340 A14 1.85390 0.00001 0.00002 0.00003 0.00005 1.85395 A15 2.01034 -0.00002 -0.00006 -0.00007 -0.00013 2.01020 A16 1.86473 0.00000 -0.00001 0.00003 0.00001 1.86474 A17 1.91533 0.00000 0.00002 -0.00001 0.00001 1.91534 A18 1.91001 0.00000 0.00005 0.00001 0.00006 1.91007 A19 1.89519 0.00000 0.00006 -0.00001 0.00005 1.89524 A20 1.90726 0.00000 0.00002 -0.00003 0.00000 1.90725 A21 1.99850 -0.00001 -0.00007 -0.00004 -0.00011 1.99839 A22 1.84395 0.00000 -0.00003 0.00003 0.00000 1.84396 A23 1.88875 0.00001 0.00004 0.00005 0.00008 1.88883 A24 1.92354 0.00000 -0.00001 0.00001 0.00000 1.92354 A25 1.95871 0.00000 -0.00005 -0.00001 -0.00006 1.95865 A26 1.92949 0.00000 0.00000 0.00001 0.00002 1.92951 A27 1.93781 0.00000 0.00004 -0.00002 0.00002 1.93784 A28 1.87604 0.00000 -0.00001 0.00000 -0.00001 1.87603 A29 1.87909 0.00000 0.00001 0.00001 0.00002 1.87910 A30 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A31 1.93011 0.00000 -0.00002 0.00001 -0.00001 1.93010 A32 1.92683 0.00000 -0.00001 0.00001 0.00000 1.92683 A33 1.91972 -0.00001 0.00001 -0.00007 -0.00006 1.91966 A34 1.89378 0.00000 0.00001 0.00001 0.00002 1.89380 A35 1.90502 0.00000 0.00001 0.00002 0.00002 1.90505 A36 1.88759 0.00000 0.00001 0.00002 0.00002 1.88762 D1 0.98057 0.00000 0.00007 0.00028 0.00036 0.98093 D2 -3.12245 0.00000 -0.00006 0.00024 0.00018 -3.12227 D3 -1.08322 0.00000 -0.00001 0.00025 0.00024 -1.08297 D4 -1.10282 0.00000 0.00006 0.00030 0.00036 -1.10245 D5 1.07735 0.00000 -0.00006 0.00025 0.00018 1.07754 D6 3.11659 0.00000 -0.00002 0.00027 0.00024 3.11683 D7 3.09609 0.00000 0.00006 0.00027 0.00033 3.09642 D8 -1.00693 0.00000 -0.00006 0.00022 0.00015 -1.00678 D9 1.03230 0.00000 -0.00002 0.00024 0.00021 1.03252 D10 1.01630 0.00000 0.00005 0.00014 0.00019 1.01649 D11 -0.98763 0.00000 0.00007 0.00008 0.00014 -0.98748 D12 -3.10497 0.00000 0.00003 0.00009 0.00012 -3.10485 D13 -1.11577 0.00000 0.00017 0.00019 0.00036 -1.11541 D14 -3.11970 0.00000 0.00018 0.00013 0.00031 -3.11938 D15 1.04615 0.00000 0.00014 0.00015 0.00029 1.04643 D16 2.98633 0.00000 0.00014 0.00013 0.00026 2.98660 D17 0.98241 0.00000 0.00015 0.00006 0.00022 0.98263 D18 -1.13493 0.00000 0.00011 0.00008 0.00019 -1.13474 D19 -1.19651 0.00000 0.00008 0.00023 0.00031 -1.19620 D20 2.99064 0.00000 0.00009 0.00020 0.00030 2.99094 D21 0.90894 0.00000 0.00008 0.00022 0.00030 0.90924 D22 0.93389 0.00000 -0.00001 0.00019 0.00017 0.93406 D23 -1.16215 0.00000 0.00000 0.00016 0.00016 -1.16199 D24 3.03933 0.00000 -0.00001 0.00017 0.00016 3.03949 D25 3.12697 0.00000 0.00003 0.00026 0.00029 3.12726 D26 1.03094 0.00000 0.00004 0.00023 0.00027 1.03121 D27 -1.05077 0.00000 0.00003 0.00024 0.00027 -1.05049 D28 2.52963 0.00000 -0.00041 -0.00014 -0.00055 2.52909 D29 0.52634 0.00000 -0.00042 -0.00015 -0.00057 0.52577 D30 -1.64086 0.00000 -0.00037 -0.00011 -0.00048 -1.64134 D31 -1.59794 0.00000 -0.00045 -0.00017 -0.00062 -1.59856 D32 2.68196 0.00000 -0.00047 -0.00018 -0.00065 2.68131 D33 0.51476 0.00000 -0.00042 -0.00014 -0.00056 0.51421 D34 0.44301 0.00000 -0.00043 -0.00014 -0.00056 0.44245 D35 -1.56028 0.00000 -0.00044 -0.00015 -0.00059 -1.56087 D36 2.55571 0.00000 -0.00039 -0.00011 -0.00050 2.55521 D37 1.04963 0.00000 -0.00022 -0.00019 -0.00041 1.04922 D38 -1.04465 0.00000 -0.00018 -0.00019 -0.00038 -1.04503 D39 -3.12959 0.00000 -0.00022 -0.00020 -0.00041 -3.13001 D40 -3.11731 0.00000 -0.00017 -0.00019 -0.00036 -3.11767 D41 1.07159 0.00000 -0.00013 -0.00020 -0.00033 1.07126 D42 -1.01335 0.00000 -0.00017 -0.00020 -0.00037 -1.01372 D43 -1.10887 0.00000 -0.00019 -0.00013 -0.00032 -1.10919 D44 3.08003 0.00000 -0.00015 -0.00013 -0.00029 3.07974 D45 0.99509 0.00000 -0.00019 -0.00014 -0.00032 0.99477 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.220495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5398 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3708 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.534 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5256 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0905 -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) 109.1777 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3464 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2736 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.9289 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4847 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.017 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.1908 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.953 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.8242 -DE/DX = 0.0 ! ! A11 A(6,5,20) 111.2849 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.9909 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.0562 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.2208 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1838 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8409 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7402 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4356 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.5862 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.2777 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.5058 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6508 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.2175 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2108 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2256 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5518 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0286 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.489 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6637 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.6892 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.587 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.399 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9917 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.5058 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.1498 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.1511 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.1824 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9032 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.0636 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.1867 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.7277 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.5673 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.3928 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.6928 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.1467 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.2295 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.5868 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.9015 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -63.9292 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -178.7455 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 59.9399 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 171.1044 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 56.288 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -65.0266 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.5549 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.3511 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.0781 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 53.5079 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -66.5862 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 174.1409 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 179.1624 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.0683 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.2046 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 144.9372 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 30.157 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -94.0141 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -91.5551 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 153.6647 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 29.4937 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 25.3827 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -89.3975 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 146.4314 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 60.1396 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -59.8542 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -179.3125 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.6086 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.3976 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.0608 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.5334 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 176.4728 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 57.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.314810 -1.370982 -0.804117 2 6 0 -2.112922 -0.301922 -0.785660 3 1 0 -1.919338 0.043429 -1.801003 4 1 0 -2.979330 0.221618 -0.387369 5 6 0 -0.854086 0.001360 0.070382 6 6 0 0.334921 -0.805906 -0.482310 7 1 0 0.492242 -0.537426 -1.531006 8 1 0 0.026390 -1.852277 -0.466773 9 6 0 1.647957 -0.649313 0.295196 10 1 0 2.176795 -1.603434 0.280324 11 1 0 1.423519 -0.453027 1.346442 12 6 0 2.584002 0.423423 -0.253121 13 1 0 2.127124 1.412333 -0.244881 14 1 0 2.861638 0.198901 -1.284692 15 1 0 3.501907 0.478206 0.332545 16 6 0 -0.615580 1.515685 0.097032 17 1 0 -0.311622 1.873380 -0.887298 18 1 0 0.167230 1.764058 0.811889 19 1 0 -1.526311 2.030743 0.398709 20 8 0 -1.217180 -0.437871 1.317085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088112 0.000000 3 H 1.775032 1.089801 0.000000 4 H 1.775286 1.087839 1.775865 0.000000 5 C 2.186729 1.552242 2.153745 2.185112 0.000000 6 C 2.728359 2.517530 2.746271 3.471178 1.539767 7 H 3.017072 2.719905 2.495197 3.733078 2.160402 8 H 2.413848 2.661193 3.026505 3.652629 2.121260 9 C 4.175262 3.928503 4.195180 4.757752 2.595021 10 H 4.626506 4.607812 4.880819 5.510196 3.435939 11 H 4.409382 4.132204 4.618179 4.779784 2.649959 12 C 5.246126 4.782345 4.777071 5.568610 3.478971 13 H 5.271656 4.605334 4.546347 5.245377 3.313283 14 H 5.430570 5.024550 4.811286 5.909536 3.960032 15 H 6.208517 5.778000 5.842170 6.526143 4.389850 16 C 3.468760 2.514931 2.733105 2.737987 1.533224 17 H 3.813864 2.826120 2.601601 3.177250 2.171607 18 H 4.312827 3.466920 3.760524 3.703807 2.167954 19 H 3.693271 2.681076 2.990421 2.449922 2.162887 20 O 2.564173 2.289622 3.232205 2.538753 1.370776 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 H 1.091020 1.754550 0.000000 9 C 1.533982 2.164072 2.158055 0.000000 10 H 2.147129 2.693512 2.290048 1.090981 0.000000 11 H 2.157291 3.025576 2.682838 1.092712 1.739962 12 C 2.573353 2.632809 3.430137 1.525645 2.135071 13 H 2.861634 2.851056 3.888445 2.184415 3.061561 14 H 2.835093 2.493368 3.593738 2.165302 2.483283 15 H 3.513222 3.682718 4.260197 2.170212 2.468171 16 C 2.574660 2.844828 3.474647 3.138484 4.190449 17 H 2.785786 2.621554 3.764520 3.406203 4.432132 18 H 2.882324 3.300246 3.838320 2.878173 3.957388 19 H 3.505275 3.793923 4.270572 4.155645 5.189822 20 O 2.404638 3.323200 2.594062 3.049257 3.735301 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.550870 1.089380 0.000000 14 H 3.068560 1.091618 1.758732 0.000000 15 H 2.492965 1.090208 1.759557 1.761650 0.000000 16 C 3.097544 3.398966 2.765865 3.966626 4.252708 17 H 3.662305 3.299878 2.563736 3.609900 4.239991 18 H 2.603743 2.961813 2.254253 3.755689 3.606002 19 H 3.970996 4.461282 3.760881 5.044163 5.262862 20 O 2.640905 4.201947 4.128844 4.879700 4.906963 16 17 18 19 20 16 C 0.000000 17 H 1.090524 0.000000 18 H 1.088807 1.768753 0.000000 19 H 1.088910 1.775964 1.763497 0.000000 20 O 2.380511 3.319822 2.649586 2.651986 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 -2.319827 -1.345700 -0.820043 2 6 0 -2.109741 -0.278341 -0.795618 3 1 0 -1.908897 0.070263 -1.808437 4 1 0 -2.973854 0.250043 -0.398742 5 6 0 -0.852472 0.011116 0.067485 6 6 0 0.332724 -0.802765 -0.483687 7 1 0 0.496861 -0.530590 -1.530385 8 1 0 0.016021 -1.846766 -0.474489 9 6 0 1.643408 -0.660042 0.300430 10 1 0 2.164893 -1.618166 0.283411 11 1 0 1.415750 -0.466961 1.351577 12 6 0 2.590212 0.407948 -0.238599 13 1 0 2.140984 1.400331 -0.227724 14 1 0 2.870758 0.186124 -1.269966 15 1 0 3.505858 0.452838 0.351429 16 6 0 -0.602353 1.523399 0.102375 17 1 0 -0.291184 1.883342 -0.878878 18 1 0 0.179121 1.762315 0.821902 19 1 0 -1.510417 2.044099 0.402401 20 8 0 -1.224592 -0.431133 1.310454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2163366 1.6361615 1.5509486 ********************************************************************** 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 -- -19.28670 -10.34960 -10.29361 -10.28111 -10.28076 Alpha occ. eigenvalues -- -10.27948 -10.27209 -1.13319 -0.90278 -0.86140 Alpha occ. eigenvalues -- -0.80159 -0.78649 -0.69431 -0.63619 -0.57517 Alpha occ. eigenvalues -- -0.56159 -0.54624 -0.52787 -0.51083 -0.49264 Alpha occ. eigenvalues -- -0.48075 -0.46672 -0.46512 -0.45402 -0.42927 Alpha occ. eigenvalues -- -0.42101 -0.40985 -0.38310 -0.35970 Alpha virt. eigenvalues -- 0.03014 0.03604 0.03807 0.04305 0.05195 Alpha virt. eigenvalues -- 0.05557 0.05710 0.06066 0.06737 0.07643 Alpha virt. eigenvalues -- 0.08014 0.08098 0.09443 0.09922 0.11184 Alpha virt. eigenvalues -- 0.11636 0.11977 0.12318 0.12784 0.12832 Alpha virt. eigenvalues -- 0.13103 0.13592 0.14066 0.14570 0.14789 Alpha virt. eigenvalues -- 0.14967 0.15447 0.16097 0.16226 0.16928 Alpha virt. eigenvalues -- 0.17500 0.17999 0.18568 0.19002 0.20721 Alpha virt. eigenvalues -- 0.21254 0.21702 0.22398 0.22670 0.23479 Alpha virt. eigenvalues -- 0.24047 0.24192 0.24534 0.25537 0.26324 Alpha virt. eigenvalues -- 0.26574 0.26966 0.27558 0.28979 0.28997 Alpha virt. eigenvalues -- 0.29473 0.30063 0.30383 0.31166 0.31201 Alpha virt. eigenvalues -- 0.32071 0.32455 0.33085 0.33284 0.34422 Alpha virt. eigenvalues -- 0.34452 0.35184 0.35643 0.35830 0.36591 Alpha virt. eigenvalues -- 0.37081 0.37488 0.37994 0.38189 0.38404 Alpha virt. eigenvalues -- 0.38423 0.39322 0.39397 0.40331 0.40723 Alpha virt. eigenvalues -- 0.41134 0.41352 0.41691 0.42416 0.42702 Alpha virt. eigenvalues -- 0.42997 0.43310 0.44082 0.44451 0.45287 Alpha virt. eigenvalues -- 0.45534 0.46342 0.46513 0.46960 0.47464 Alpha virt. eigenvalues -- 0.47846 0.48918 0.49182 0.49462 0.50309 Alpha virt. eigenvalues -- 0.50923 0.51160 0.52145 0.52528 0.52870 Alpha virt. eigenvalues -- 0.53226 0.53666 0.54765 0.55277 0.55659 Alpha virt. eigenvalues -- 0.56553 0.57217 0.57713 0.58381 0.58925 Alpha virt. eigenvalues -- 0.59242 0.59667 0.60220 0.60724 0.61045 Alpha virt. eigenvalues -- 0.61353 0.61748 0.62645 0.63196 0.64355 Alpha virt. eigenvalues -- 0.65728 0.66360 0.67108 0.67588 0.67971 Alpha virt. eigenvalues -- 0.69129 0.69719 0.70134 0.71567 0.71834 Alpha virt. eigenvalues -- 0.72712 0.74071 0.74297 0.74757 0.76152 Alpha virt. eigenvalues -- 0.76444 0.76844 0.78123 0.78484 0.78733 Alpha virt. eigenvalues -- 0.79470 0.80287 0.80619 0.81424 0.82890 Alpha virt. eigenvalues -- 0.82965 0.83435 0.83562 0.84242 0.85022 Alpha virt. eigenvalues -- 0.85573 0.86026 0.86801 0.87856 0.88735 Alpha virt. eigenvalues -- 0.89139 0.90056 0.90368 0.90639 0.91160 Alpha virt. eigenvalues -- 0.91718 0.92496 0.93007 0.93636 0.94464 Alpha virt. eigenvalues -- 0.95234 0.95461 0.96305 0.96530 0.97536 Alpha virt. eigenvalues -- 0.98992 0.99345 0.99881 1.00808 1.01522 Alpha virt. eigenvalues -- 1.02108 1.02974 1.03406 1.03714 1.05329 Alpha virt. eigenvalues -- 1.05960 1.06318 1.06998 1.08444 1.08697 Alpha virt. eigenvalues -- 1.09349 1.10241 1.10988 1.11364 1.12502 Alpha virt. eigenvalues -- 1.12674 1.13280 1.14287 1.14809 1.14924 Alpha virt. eigenvalues -- 1.16588 1.17147 1.17355 1.18268 1.18694 Alpha virt. eigenvalues -- 1.19189 1.20062 1.21044 1.21573 1.22760 Alpha virt. eigenvalues -- 1.24171 1.25070 1.25584 1.25835 1.26126 Alpha virt. eigenvalues -- 1.27577 1.28616 1.30032 1.30873 1.31700 Alpha virt. eigenvalues -- 1.32229 1.32997 1.34165 1.34461 1.34903 Alpha virt. eigenvalues -- 1.36295 1.36758 1.37480 1.38062 1.38276 Alpha virt. eigenvalues -- 1.39283 1.40048 1.41086 1.42102 1.43197 Alpha virt. eigenvalues -- 1.43781 1.44246 1.45517 1.46002 1.46577 Alpha virt. eigenvalues -- 1.48141 1.49034 1.49652 1.50227 1.51439 Alpha virt. eigenvalues -- 1.51793 1.53567 1.53742 1.54158 1.54870 Alpha virt. eigenvalues -- 1.55873 1.56157 1.57215 1.57676 1.58215 Alpha virt. eigenvalues -- 1.59010 1.59808 1.61107 1.61383 1.62734 Alpha virt. eigenvalues -- 1.63008 1.63294 1.64014 1.64397 1.64846 Alpha virt. eigenvalues -- 1.65971 1.66336 1.67241 1.68482 1.69048 Alpha virt. eigenvalues -- 1.69406 1.69903 1.70206 1.70840 1.71976 Alpha virt. eigenvalues -- 1.72876 1.73295 1.74651 1.76094 1.76204 Alpha virt. eigenvalues -- 1.76762 1.77707 1.78761 1.79343 1.79731 Alpha virt. eigenvalues -- 1.80516 1.80740 1.82146 1.82852 1.83200 Alpha virt. eigenvalues -- 1.85397 1.85686 1.86320 1.87491 1.88306 Alpha virt. eigenvalues -- 1.89108 1.89809 1.92721 1.93972 1.94842 Alpha virt. eigenvalues -- 1.95305 1.95988 1.98166 1.99103 2.00092 Alpha virt. eigenvalues -- 2.00921 2.01536 2.02180 2.02416 2.03722 Alpha virt. eigenvalues -- 2.04604 2.05555 2.07103 2.07986 2.09038 Alpha virt. eigenvalues -- 2.09689 2.11541 2.12353 2.13255 2.14241 Alpha virt. eigenvalues -- 2.14732 2.16420 2.16859 2.17490 2.19331 Alpha virt. eigenvalues -- 2.19772 2.21533 2.22353 2.23007 2.24831 Alpha virt. eigenvalues -- 2.25588 2.26158 2.29392 2.29482 2.31034 Alpha virt. eigenvalues -- 2.31860 2.33087 2.34839 2.35522 2.36411 Alpha virt. eigenvalues -- 2.38826 2.39753 2.41549 2.43173 2.44094 Alpha virt. eigenvalues -- 2.46035 2.47453 2.49887 2.53075 2.53724 Alpha virt. eigenvalues -- 2.57208 2.59157 2.64030 2.65857 2.67210 Alpha virt. eigenvalues -- 2.69468 2.71996 2.76069 2.78268 2.80628 Alpha virt. eigenvalues -- 2.86560 2.88459 2.91836 2.93928 2.96168 Alpha virt. eigenvalues -- 3.03087 3.04791 3.05421 3.09501 3.10526 Alpha virt. eigenvalues -- 3.17175 3.17781 3.21531 3.23603 3.25604 Alpha virt. eigenvalues -- 3.26862 3.27112 3.30430 3.31664 3.32102 Alpha virt. eigenvalues -- 3.33516 3.34118 3.36307 3.37975 3.39297 Alpha virt. eigenvalues -- 3.41188 3.42592 3.43274 3.44557 3.45784 Alpha virt. eigenvalues -- 3.47840 3.48060 3.49734 3.50474 3.51132 Alpha virt. eigenvalues -- 3.52194 3.53484 3.54197 3.54874 3.55744 Alpha virt. eigenvalues -- 3.58136 3.59068 3.59147 3.60442 3.60863 Alpha virt. eigenvalues -- 3.61913 3.64210 3.64988 3.66147 3.66778 Alpha virt. eigenvalues -- 3.68521 3.69236 3.70133 3.70522 3.71046 Alpha virt. eigenvalues -- 3.73410 3.74271 3.74972 3.75929 3.76469 Alpha virt. eigenvalues -- 3.78033 3.79171 3.80252 3.80987 3.82871 Alpha virt. eigenvalues -- 3.83616 3.84635 3.85055 3.87281 3.88540 Alpha virt. eigenvalues -- 3.89264 3.91728 3.93113 3.93869 3.95837 Alpha virt. eigenvalues -- 3.96444 3.97356 3.97910 3.99296 4.01065 Alpha virt. eigenvalues -- 4.01547 4.03954 4.05240 4.05469 4.06078 Alpha virt. eigenvalues -- 4.07147 4.08464 4.10594 4.11251 4.13868 Alpha virt. eigenvalues -- 4.15179 4.15505 4.16680 4.17901 4.18588 Alpha virt. eigenvalues -- 4.19855 4.21238 4.22455 4.25398 4.27201 Alpha virt. eigenvalues -- 4.27942 4.29903 4.32070 4.33399 4.35323 Alpha virt. eigenvalues -- 4.37855 4.38103 4.39479 4.41789 4.42778 Alpha virt. eigenvalues -- 4.42957 4.45502 4.46675 4.47809 4.50075 Alpha virt. eigenvalues -- 4.51419 4.52562 4.55180 4.58859 4.59139 Alpha virt. eigenvalues -- 4.59301 4.60643 4.62368 4.63525 4.63872 Alpha virt. eigenvalues -- 4.65675 4.66059 4.68828 4.69473 4.69809 Alpha virt. eigenvalues -- 4.72112 4.72452 4.73522 4.75742 4.78320 Alpha virt. eigenvalues -- 4.80748 4.82670 4.83024 4.84631 4.87029 Alpha virt. eigenvalues -- 4.87982 4.90625 4.91460 4.92239 4.96469 Alpha virt. eigenvalues -- 4.97024 4.97788 4.98944 5.00781 5.02693 Alpha virt. eigenvalues -- 5.03432 5.05442 5.06051 5.07016 5.07217 Alpha virt. eigenvalues -- 5.10283 5.11426 5.15375 5.16171 5.17895 Alpha virt. eigenvalues -- 5.18049 5.19526 5.20831 5.23362 5.24541 Alpha virt. eigenvalues -- 5.25171 5.25678 5.27069 5.27601 5.29332 Alpha virt. eigenvalues -- 5.30100 5.34317 5.34976 5.37959 5.39113 Alpha virt. eigenvalues -- 5.42096 5.43075 5.43793 5.45550 5.46860 Alpha virt. eigenvalues -- 5.48493 5.51655 5.54802 5.55327 5.57753 Alpha virt. eigenvalues -- 5.59180 5.60653 5.64565 5.65705 5.71431 Alpha virt. eigenvalues -- 5.75589 5.80262 5.82463 5.84110 5.86320 Alpha virt. eigenvalues -- 5.87823 5.90364 5.93601 5.96702 5.97418 Alpha virt. eigenvalues -- 5.98300 6.01679 6.02517 6.03240 6.04977 Alpha virt. eigenvalues -- 6.07376 6.09405 6.14115 6.32297 6.37327 Alpha virt. eigenvalues -- 6.39342 6.44947 6.52744 6.54163 6.58033 Alpha virt. eigenvalues -- 6.59544 6.62894 6.69332 6.70710 6.74290 Alpha virt. eigenvalues -- 6.77485 6.80273 6.81865 6.84447 7.11498 Alpha virt. eigenvalues -- 7.13947 7.18609 7.54562 7.55312 7.57945 Alpha virt. eigenvalues -- 15.35562 17.16000 17.30119 17.78683 18.01044 Alpha virt. eigenvalues -- 18.36465 19.34215 Beta occ. eigenvalues -- -19.26700 -10.35005 -10.29158 -10.28094 -10.28069 Beta occ. eigenvalues -- -10.27897 -10.27209 -1.08217 -0.89506 -0.85296 Beta occ. eigenvalues -- -0.79781 -0.78452 -0.69313 -0.62531 -0.56573 Beta occ. eigenvalues -- -0.55349 -0.53864 -0.50964 -0.50203 -0.49045 Beta occ. eigenvalues -- -0.47836 -0.46194 -0.45523 -0.44445 -0.42017 Beta occ. eigenvalues -- -0.40914 -0.40495 -0.34178 Beta virt. eigenvalues -- -0.05751 0.03057 0.03668 0.03830 0.04316 Beta virt. eigenvalues -- 0.05238 0.05583 0.05760 0.06069 0.06761 Beta virt. eigenvalues -- 0.07662 0.08049 0.08140 0.09461 0.09962 Beta virt. eigenvalues -- 0.11270 0.11665 0.11995 0.12341 0.12795 Beta virt. eigenvalues -- 0.12847 0.13130 0.13718 0.14136 0.14610 Beta virt. eigenvalues -- 0.14869 0.15000 0.15463 0.16115 0.16283 Beta virt. eigenvalues -- 0.16989 0.17540 0.18038 0.18603 0.19088 Beta virt. eigenvalues -- 0.20741 0.21276 0.21721 0.22486 0.22715 Beta virt. eigenvalues -- 0.23644 0.24077 0.24343 0.24629 0.25556 Beta virt. eigenvalues -- 0.26554 0.26644 0.27046 0.27616 0.29000 Beta virt. eigenvalues -- 0.29052 0.29519 0.30421 0.30483 0.31237 Beta virt. eigenvalues -- 0.31344 0.32130 0.32628 0.33097 0.33393 Beta virt. eigenvalues -- 0.34441 0.34504 0.35250 0.35703 0.35914 Beta virt. eigenvalues -- 0.36623 0.37184 0.37543 0.38030 0.38235 Beta virt. eigenvalues -- 0.38430 0.38490 0.39406 0.39497 0.40401 Beta virt. eigenvalues -- 0.40815 0.41271 0.41363 0.41776 0.42457 Beta virt. eigenvalues -- 0.42802 0.43183 0.43381 0.44134 0.44576 Beta virt. eigenvalues -- 0.45437 0.45595 0.46350 0.46516 0.46973 Beta virt. eigenvalues -- 0.47554 0.47879 0.48953 0.49206 0.49511 Beta virt. eigenvalues -- 0.50334 0.51048 0.51257 0.52150 0.52550 Beta virt. eigenvalues -- 0.52887 0.53298 0.53725 0.54884 0.55310 Beta virt. eigenvalues -- 0.55694 0.56585 0.57231 0.57729 0.58384 Beta virt. eigenvalues -- 0.58940 0.59293 0.59705 0.60247 0.60931 Beta virt. eigenvalues -- 0.61110 0.61400 0.61854 0.62681 0.63297 Beta virt. eigenvalues -- 0.64475 0.65964 0.66444 0.67180 0.67657 Beta virt. eigenvalues -- 0.68079 0.69216 0.69838 0.70372 0.71654 Beta virt. eigenvalues -- 0.72084 0.72904 0.74188 0.74360 0.74941 Beta virt. eigenvalues -- 0.76269 0.76521 0.76949 0.78213 0.78512 Beta virt. eigenvalues -- 0.78747 0.79515 0.80396 0.80696 0.81509 Beta virt. eigenvalues -- 0.82934 0.83035 0.83459 0.83585 0.84279 Beta virt. eigenvalues -- 0.85045 0.85661 0.86039 0.86872 0.87908 Beta virt. eigenvalues -- 0.88732 0.89167 0.90116 0.90430 0.90679 Beta virt. eigenvalues -- 0.91215 0.91771 0.92518 0.93063 0.93672 Beta virt. eigenvalues -- 0.94506 0.95371 0.95532 0.96376 0.96640 Beta virt. eigenvalues -- 0.97594 0.99080 0.99465 1.00014 1.00897 Beta virt. eigenvalues -- 1.01585 1.02197 1.02981 1.03450 1.03758 Beta virt. eigenvalues -- 1.05382 1.06005 1.06455 1.07069 1.08509 Beta virt. eigenvalues -- 1.08721 1.09353 1.10335 1.11045 1.11422 Beta virt. eigenvalues -- 1.12627 1.12775 1.13440 1.14370 1.14890 Beta virt. eigenvalues -- 1.14997 1.16615 1.17287 1.17401 1.18265 Beta virt. eigenvalues -- 1.18783 1.19280 1.20068 1.21114 1.21635 Beta virt. eigenvalues -- 1.22804 1.24256 1.25102 1.25621 1.25908 Beta virt. eigenvalues -- 1.26223 1.27640 1.28711 1.30112 1.30883 Beta virt. eigenvalues -- 1.31794 1.32263 1.33020 1.34206 1.34511 Beta virt. eigenvalues -- 1.35027 1.36361 1.36858 1.37650 1.38116 Beta virt. eigenvalues -- 1.38343 1.39565 1.40185 1.41329 1.42189 Beta virt. eigenvalues -- 1.43263 1.43982 1.44337 1.45688 1.46288 Beta virt. eigenvalues -- 1.47120 1.48177 1.49039 1.49743 1.50377 Beta virt. eigenvalues -- 1.51479 1.51889 1.53697 1.53831 1.54267 Beta virt. eigenvalues -- 1.54943 1.55903 1.56209 1.57282 1.57706 Beta virt. eigenvalues -- 1.58239 1.59066 1.59844 1.61176 1.61436 Beta virt. eigenvalues -- 1.62890 1.63049 1.63397 1.64058 1.64471 Beta virt. eigenvalues -- 1.64934 1.66047 1.66450 1.67295 1.68532 Beta virt. eigenvalues -- 1.69209 1.69455 1.69954 1.70289 1.70961 Beta virt. eigenvalues -- 1.72069 1.72905 1.73343 1.74723 1.76173 Beta virt. eigenvalues -- 1.76256 1.76860 1.77756 1.78820 1.79524 Beta virt. eigenvalues -- 1.79788 1.80573 1.80880 1.82235 1.82998 Beta virt. eigenvalues -- 1.83328 1.85469 1.85718 1.86388 1.87666 Beta virt. eigenvalues -- 1.88391 1.89154 1.89915 1.92935 1.94074 Beta virt. eigenvalues -- 1.95046 1.95412 1.96199 1.98235 1.99393 Beta virt. eigenvalues -- 2.00263 2.01135 2.01575 2.02394 2.02498 Beta virt. eigenvalues -- 2.03894 2.04760 2.05687 2.07280 2.08089 Beta virt. eigenvalues -- 2.09127 2.09917 2.11795 2.12423 2.13548 Beta virt. eigenvalues -- 2.14365 2.14857 2.16538 2.17072 2.17702 Beta virt. eigenvalues -- 2.19473 2.20080 2.21946 2.22539 2.23087 Beta virt. eigenvalues -- 2.24872 2.25820 2.26390 2.29555 2.29705 Beta virt. eigenvalues -- 2.31238 2.32053 2.33222 2.35163 2.35763 Beta virt. eigenvalues -- 2.36586 2.39007 2.40062 2.41885 2.43334 Beta virt. eigenvalues -- 2.44227 2.46143 2.47677 2.50148 2.53574 Beta virt. eigenvalues -- 2.54557 2.57604 2.59875 2.64470 2.67091 Beta virt. eigenvalues -- 2.68218 2.70661 2.72455 2.76463 2.78681 Beta virt. eigenvalues -- 2.81363 2.86855 2.89182 2.92342 2.94934 Beta virt. eigenvalues -- 2.97490 3.03290 3.04991 3.05859 3.10215 Beta virt. eigenvalues -- 3.10985 3.17360 3.17912 3.21746 3.23810 Beta virt. eigenvalues -- 3.25716 3.26984 3.27236 3.30527 3.31922 Beta virt. eigenvalues -- 3.32314 3.33611 3.34213 3.36373 3.38218 Beta virt. eigenvalues -- 3.39434 3.41366 3.42697 3.43364 3.44622 Beta virt. eigenvalues -- 3.45856 3.47945 3.48133 3.49822 3.50608 Beta virt. eigenvalues -- 3.51265 3.52295 3.53616 3.54346 3.55016 Beta virt. eigenvalues -- 3.55975 3.58308 3.59151 3.59207 3.60530 Beta virt. eigenvalues -- 3.60986 3.62024 3.64300 3.65086 3.66282 Beta virt. eigenvalues -- 3.66824 3.68675 3.69292 3.70212 3.70797 Beta virt. eigenvalues -- 3.71314 3.73592 3.74469 3.75200 3.76035 Beta virt. eigenvalues -- 3.76566 3.78129 3.79346 3.80329 3.81050 Beta virt. eigenvalues -- 3.82945 3.83713 3.84763 3.85111 3.87356 Beta virt. eigenvalues -- 3.88716 3.89423 3.91814 3.93212 3.94076 Beta virt. eigenvalues -- 3.96041 3.96599 3.97397 3.98042 3.99495 Beta virt. eigenvalues -- 4.01192 4.01677 4.04160 4.05330 4.05603 Beta virt. eigenvalues -- 4.06245 4.07257 4.08563 4.10713 4.11381 Beta virt. eigenvalues -- 4.14056 4.15344 4.15598 4.16978 4.18015 Beta virt. eigenvalues -- 4.18709 4.19916 4.21333 4.22522 4.25638 Beta virt. eigenvalues -- 4.27930 4.28076 4.29986 4.32219 4.33642 Beta virt. eigenvalues -- 4.35703 4.38157 4.38257 4.39654 4.42064 Beta virt. eigenvalues -- 4.43016 4.43209 4.45819 4.46951 4.47890 Beta virt. eigenvalues -- 4.50147 4.51518 4.52650 4.55337 4.58974 Beta virt. eigenvalues -- 4.59239 4.59561 4.60718 4.62416 4.63727 Beta virt. eigenvalues -- 4.63989 4.65817 4.66159 4.68954 4.69541 Beta virt. eigenvalues -- 4.69868 4.72216 4.72516 4.73628 4.75830 Beta virt. eigenvalues -- 4.78365 4.80825 4.82875 4.83151 4.84970 Beta virt. eigenvalues -- 4.87124 4.88067 4.90840 4.91556 4.92577 Beta virt. eigenvalues -- 4.96788 4.97187 4.97996 4.99449 5.00994 Beta virt. eigenvalues -- 5.03036 5.03536 5.05697 5.06161 5.07231 Beta virt. eigenvalues -- 5.07780 5.10587 5.11570 5.15411 5.16384 Beta virt. eigenvalues -- 5.18001 5.18208 5.19669 5.20970 5.23412 Beta virt. eigenvalues -- 5.24677 5.25329 5.25886 5.27171 5.28023 Beta virt. eigenvalues -- 5.29435 5.30582 5.34809 5.35565 5.38273 Beta virt. eigenvalues -- 5.39159 5.42182 5.43176 5.44006 5.45678 Beta virt. eigenvalues -- 5.46925 5.48534 5.51779 5.55116 5.55470 Beta virt. eigenvalues -- 5.57975 5.59409 5.60781 5.64669 5.65787 Beta virt. eigenvalues -- 5.71554 5.75653 5.80330 5.82629 5.84159 Beta virt. eigenvalues -- 5.86410 5.87991 5.90470 5.93804 5.96796 Beta virt. eigenvalues -- 5.97564 5.98516 6.01796 6.02586 6.03649 Beta virt. eigenvalues -- 6.06793 6.07621 6.09668 6.14320 6.32359 Beta virt. eigenvalues -- 6.39087 6.44028 6.50304 6.52948 6.54529 Beta virt. eigenvalues -- 6.58412 6.59604 6.63225 6.69412 6.71763 Beta virt. eigenvalues -- 6.75509 6.80384 6.84372 6.84906 6.86649 Beta virt. eigenvalues -- 7.18224 7.20427 7.22381 7.57164 7.60350 Beta virt. eigenvalues -- 7.62084 15.38575 17.16021 17.30259 17.78924 Beta virt. eigenvalues -- 18.01112 18.36495 19.34332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379773 0.498322 0.001813 0.002640 -0.093644 -0.028302 2 C 0.498322 6.628910 0.402152 0.466802 -0.489813 -0.001998 3 H 0.001813 0.402152 0.358122 0.000688 -0.018984 0.001568 4 H 0.002640 0.466802 0.000688 0.384675 -0.069008 0.003924 5 C -0.093644 -0.489813 -0.018984 -0.069008 5.709393 -0.047078 6 C -0.028302 -0.001998 0.001568 0.003924 -0.047078 6.132888 7 H -0.000120 -0.020233 -0.011153 0.001940 0.081126 0.265979 8 H -0.029084 -0.085162 -0.003830 -0.004579 -0.126001 0.539735 9 C 0.004996 -0.001747 0.003148 0.000442 0.018424 -0.096203 10 H -0.000409 0.004164 0.000344 0.000290 -0.019658 -0.100965 11 H 0.000530 -0.002635 -0.000427 -0.000483 -0.016863 0.045040 12 C 0.000117 0.005853 -0.000202 0.000422 -0.015210 0.083441 13 H 0.000114 0.000943 -0.000832 0.000162 -0.002404 -0.018379 14 H 0.000034 0.001374 0.000086 -0.000011 -0.002926 0.008502 15 H 0.000042 -0.000063 0.000056 -0.000001 0.002914 0.007229 16 C 0.008561 -0.090577 -0.023944 -0.042106 -0.308251 -0.098988 17 H -0.001354 -0.018918 -0.001336 -0.001381 0.078938 0.005808 18 H 0.003735 0.031078 0.000501 -0.000570 -0.123446 -0.071637 19 H -0.004111 -0.068464 -0.006770 -0.017099 -0.081156 0.006786 20 O 0.020735 0.094950 -0.000733 0.016363 -0.869460 0.138496 7 8 9 10 11 12 1 H -0.000120 -0.029084 0.004996 -0.000409 0.000530 0.000117 2 C -0.020233 -0.085162 -0.001747 0.004164 -0.002635 0.005853 3 H -0.011153 -0.003830 0.003148 0.000344 -0.000427 -0.000202 4 H 0.001940 -0.004579 0.000442 0.000290 -0.000483 0.000422 5 C 0.081126 -0.126001 0.018424 -0.019658 -0.016863 -0.015210 6 C 0.265979 0.539735 -0.096203 -0.100965 0.045040 0.083441 7 H 0.450439 -0.051324 -0.027424 -0.011755 -0.003652 -0.009295 8 H -0.051324 0.577365 -0.116059 -0.007903 -0.000831 0.016318 9 C -0.027424 -0.116059 5.795455 0.494589 0.405448 -0.027902 10 H -0.011755 -0.007903 0.494589 0.533218 -0.025964 -0.115115 11 H -0.003652 -0.000831 0.405448 -0.025964 0.362548 0.024476 12 C -0.009295 0.016318 -0.027902 -0.115115 0.024476 5.836280 13 H -0.007790 0.004993 0.027509 0.009203 -0.004134 0.302772 14 H -0.009055 0.004105 0.006117 -0.009643 0.004068 0.427915 15 H 0.003309 -0.001662 -0.046807 -0.020769 0.002406 0.467349 16 C 0.019785 0.028348 -0.033013 -0.000916 -0.002570 -0.021261 17 H -0.009102 0.004356 -0.007009 -0.002069 0.001217 0.005468 18 H 0.003182 -0.002940 0.009035 0.002837 -0.001826 -0.017669 19 H 0.003944 0.003545 0.001707 -0.000024 -0.000016 -0.000897 20 O -0.013847 0.003415 0.020475 0.002226 0.004454 -0.001979 13 14 15 16 17 18 1 H 0.000114 0.000034 0.000042 0.008561 -0.001354 0.003735 2 C 0.000943 0.001374 -0.000063 -0.090577 -0.018918 0.031078 3 H -0.000832 0.000086 0.000056 -0.023944 -0.001336 0.000501 4 H 0.000162 -0.000011 -0.000001 -0.042106 -0.001381 -0.000570 5 C -0.002404 -0.002926 0.002914 -0.308251 0.078938 -0.123446 6 C -0.018379 0.008502 0.007229 -0.098988 0.005808 -0.071637 7 H -0.007790 -0.009055 0.003309 0.019785 -0.009102 0.003182 8 H 0.004993 0.004105 -0.001662 0.028348 0.004356 -0.002940 9 C 0.027509 0.006117 -0.046807 -0.033013 -0.007009 0.009035 10 H 0.009203 -0.009643 -0.020769 -0.000916 -0.002069 0.002837 11 H -0.004134 0.004068 0.002406 -0.002570 0.001217 -0.001826 12 C 0.302772 0.427915 0.467349 -0.021261 0.005468 -0.017669 13 H 0.358980 0.006852 -0.022497 0.019998 -0.003784 -0.001427 14 H 0.006852 0.356500 0.007948 0.001343 -0.000045 0.000041 15 H -0.022497 0.007948 0.375885 -0.003603 0.001777 -0.002637 16 C 0.019998 0.001343 -0.003603 6.502951 0.282601 0.450432 17 H -0.003784 -0.000045 0.001777 0.282601 0.390967 -0.035733 18 H -0.001427 0.000041 -0.002637 0.450432 -0.035733 0.440910 19 H 0.001385 0.000038 -0.000225 0.544282 -0.014997 -0.014947 20 O -0.002620 0.000099 0.000844 0.084616 -0.012700 0.025890 19 20 1 H -0.004111 0.020735 2 C -0.068464 0.094950 3 H -0.006770 -0.000733 4 H -0.017099 0.016363 5 C -0.081156 -0.869460 6 C 0.006786 0.138496 7 H 0.003944 -0.013847 8 H 0.003545 0.003415 9 C 0.001707 0.020475 10 H -0.000024 0.002226 11 H -0.000016 0.004454 12 C -0.000897 -0.001979 13 H 0.001385 -0.002620 14 H 0.000038 0.000099 15 H -0.000225 0.000844 16 C 0.544282 0.084616 17 H -0.014997 -0.012700 18 H -0.014947 0.025890 19 H 0.448988 0.013673 20 O 0.013673 9.472665 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006958 0.021257 -0.007962 0.004872 -0.033685 0.006042 2 C 0.021257 0.158590 -0.020292 0.018530 -0.080865 0.012093 3 H -0.007962 -0.020292 0.017164 -0.005183 0.034285 -0.006473 4 H 0.004872 0.018530 -0.005183 0.001630 -0.018679 0.003601 5 C -0.033685 -0.080865 0.034285 -0.018679 0.186702 -0.007910 6 C 0.006042 0.012093 -0.006473 0.003601 -0.007910 -0.005732 7 H 0.002731 0.006740 -0.005360 0.000831 -0.002819 0.006380 8 H -0.003938 -0.005768 0.002804 -0.001040 -0.002190 -0.003055 9 C -0.000195 -0.001518 0.001170 -0.000438 -0.006636 0.001310 10 H -0.000254 -0.001252 0.000243 -0.000102 0.000813 0.002138 11 H 0.000289 0.001525 -0.000228 0.000116 0.002161 -0.002470 12 C 0.000251 0.000949 -0.000339 0.000117 -0.000152 -0.001577 13 H 0.000138 0.000613 -0.000181 0.000121 0.000987 0.000728 14 H 0.000010 0.000171 0.000009 0.000009 -0.000236 -0.000385 15 H 0.000000 -0.000062 -0.000013 -0.000005 0.000048 -0.000070 16 C -0.002517 -0.001848 0.009911 -0.004853 -0.003730 0.002695 17 H 0.001162 0.006250 -0.006259 0.002758 0.016358 -0.000146 18 H -0.000734 -0.004317 0.002061 -0.001360 -0.012018 0.001117 19 H -0.000937 -0.004360 0.003032 -0.003073 -0.012127 -0.001092 20 O 0.013972 0.026275 -0.012029 0.007310 -0.222822 0.015048 7 8 9 10 11 12 1 H 0.002731 -0.003938 -0.000195 -0.000254 0.000289 0.000251 2 C 0.006740 -0.005768 -0.001518 -0.001252 0.001525 0.000949 3 H -0.005360 0.002804 0.001170 0.000243 -0.000228 -0.000339 4 H 0.000831 -0.001040 -0.000438 -0.000102 0.000116 0.000117 5 C -0.002819 -0.002190 -0.006636 0.000813 0.002161 -0.000152 6 C 0.006380 -0.003055 0.001310 0.002138 -0.002470 -0.001577 7 H 0.007299 -0.004765 -0.002645 -0.001120 0.001429 0.001164 8 H -0.004765 0.011322 0.001153 0.001073 -0.000717 -0.000680 9 C -0.002645 0.001153 0.014688 -0.000752 -0.003565 0.000172 10 H -0.001120 0.001073 -0.000752 0.000512 -0.001369 -0.000746 11 H 0.001429 -0.000717 -0.003565 -0.001369 0.000243 0.000833 12 C 0.001164 -0.000680 0.000172 -0.000746 0.000833 0.000996 13 H -0.000171 -0.000169 -0.000386 -0.000036 0.000663 0.000722 14 H 0.000274 -0.000096 0.000507 -0.000279 0.000438 -0.000205 15 H 0.000196 -0.000049 0.000181 -0.000146 -0.000619 -0.000209 16 C -0.009840 0.002722 0.003313 0.001393 -0.001980 -0.000715 17 H 0.004070 -0.000916 -0.001839 -0.000361 0.000719 0.000468 18 H -0.003599 0.001155 0.001899 0.000689 -0.001806 -0.000206 19 H -0.000717 0.000550 0.000633 0.000149 -0.000218 -0.000197 20 O -0.001154 0.004249 0.005281 0.000378 -0.003598 -0.000585 13 14 15 16 17 18 1 H 0.000138 0.000010 0.000000 -0.002517 0.001162 -0.000734 2 C 0.000613 0.000171 -0.000062 -0.001848 0.006250 -0.004317 3 H -0.000181 0.000009 -0.000013 0.009911 -0.006259 0.002061 4 H 0.000121 0.000009 -0.000005 -0.004853 0.002758 -0.001360 5 C 0.000987 -0.000236 0.000048 -0.003730 0.016358 -0.012018 6 C 0.000728 -0.000385 -0.000070 0.002695 -0.000146 0.001117 7 H -0.000171 0.000274 0.000196 -0.009840 0.004070 -0.003599 8 H -0.000169 -0.000096 -0.000049 0.002722 -0.000916 0.001155 9 C -0.000386 0.000507 0.000181 0.003313 -0.001839 0.001899 10 H -0.000036 -0.000279 -0.000146 0.001393 -0.000361 0.000689 11 H 0.000663 0.000438 -0.000619 -0.001980 0.000719 -0.001806 12 C 0.000722 -0.000205 -0.000209 -0.000715 0.000468 -0.000206 13 H -0.000505 0.000044 -0.000083 -0.000954 0.000483 -0.000605 14 H 0.000044 -0.000079 -0.000072 -0.000091 0.000093 -0.000119 15 H -0.000083 -0.000072 0.000443 0.000083 -0.000009 0.000248 16 C -0.000954 -0.000091 0.000083 0.037591 -0.021352 0.014188 17 H 0.000483 0.000093 -0.000009 -0.021352 0.021429 -0.011201 18 H -0.000605 -0.000119 0.000248 0.014188 -0.011201 0.009473 19 H -0.000321 -0.000010 0.000003 0.008456 -0.008214 0.005443 20 O -0.000770 0.000000 0.000122 0.010109 -0.004953 0.004507 19 20 1 H -0.000937 0.013972 2 C -0.004360 0.026275 3 H 0.003032 -0.012029 4 H -0.003073 0.007310 5 C -0.012127 -0.222822 6 C -0.001092 0.015048 7 H -0.000717 -0.001154 8 H 0.000550 0.004249 9 C 0.000633 0.005281 10 H 0.000149 0.000378 11 H -0.000218 -0.003598 12 C -0.000197 -0.000585 13 H -0.000321 -0.000770 14 H -0.000010 0.000000 15 H 0.000003 0.000122 16 C 0.008456 0.010109 17 H -0.008214 -0.004953 18 H 0.005443 0.004507 19 H 0.007306 0.007145 20 O 0.007145 1.086624 Mulliken charges and spin densities: 1 2 1 H 0.235614 0.007459 2 C -1.354937 0.132711 3 H 0.299736 0.006361 4 H 0.256891 0.005164 5 C 2.393108 -0.162513 6 C -0.775846 0.022243 7 H 0.345045 -0.001076 8 H 0.247195 0.001645 9 C -0.431181 0.012334 10 H 0.268321 0.000970 11 H 0.209214 -0.008152 12 C -0.960882 0.000062 13 H 0.330956 0.000320 14 H 0.196661 -0.000015 15 H 0.228507 -0.000013 16 C -1.317688 0.042583 17 H 0.337296 -0.001460 18 H 0.305191 0.004818 19 H 0.184358 0.001451 20 O -0.997559 0.935110 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.562696 0.151696 5 C 2.393108 -0.162513 6 C -0.183605 0.022812 9 C 0.046354 0.005151 12 C -0.204758 0.000353 16 C -0.490843 0.047392 20 O -0.997559 0.935110 Electronic spatial extent (au): = 929.7158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4013 Y= 0.5457 Z= -1.8954 Tot= 2.0128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3511 YY= -45.5983 ZZ= -48.2388 XY= -1.0292 XZ= 3.2813 YZ= 1.3004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0449 YY= 0.7978 ZZ= -1.8427 XY= -1.0292 XZ= 3.2813 YZ= 1.3004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4841 YYY= -3.3870 ZZZ= -1.2199 XYY= -2.5967 XXY= -1.0615 XXZ= -1.0394 XZZ= 3.1924 YZZ= 2.0029 YYZ= 0.8135 XYZ= -1.1109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.8387 YYYY= -265.0647 ZZZZ= -194.3278 XXXY= -5.3827 XXXZ= 3.1634 YYYX= 0.6572 YYYZ= 0.6454 ZZZX= 2.5834 ZZZY= -1.4818 XXYY= -176.5645 XXZZ= -172.2597 YYZZ= -79.4632 XXYZ= 3.3700 YYXZ= -0.5164 ZZXY= -1.2596 N-N= 3.286447698216D+02 E-N=-1.381803992611D+03 KE= 3.096949159843D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00163 -7.28091 -2.59801 -2.42865 2 C(13) 0.07581 85.22416 30.41010 28.42772 3 H(1) 0.00769 34.35944 12.26030 11.46107 4 H(1) -0.00149 -6.66384 -2.37782 -2.22282 5 C(13) -0.02861 -32.16810 -11.47838 -10.73012 6 C(13) 0.00389 4.37602 1.56147 1.45968 7 H(1) -0.00047 -2.12051 -0.75665 -0.70733 8 H(1) -0.00018 -0.79493 -0.28365 -0.26516 9 C(13) -0.00162 -1.82215 -0.65019 -0.60780 10 H(1) 0.00003 0.14262 0.05089 0.04757 11 H(1) 0.00005 0.21372 0.07626 0.07129 12 C(13) -0.00025 -0.28062 -0.10013 -0.09360 13 H(1) -0.00002 -0.07667 -0.02736 -0.02557 14 H(1) 0.00015 0.68444 0.24423 0.22831 15 H(1) 0.00007 0.29429 0.10501 0.09816 16 C(13) 0.01712 19.24887 6.86847 6.42073 17 H(1) 0.00089 3.97660 1.41895 1.32645 18 H(1) -0.00066 -2.93060 -1.04571 -0.97754 19 H(1) -0.00039 -1.73631 -0.61956 -0.57917 20 O(17) 0.03144 -19.06055 -6.80128 -6.35792 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007486 0.003926 0.003560 2 Atom 0.019884 -0.075630 0.055745 3 Atom -0.004811 -0.008290 0.013101 4 Atom 0.013048 -0.010837 -0.002211 5 Atom 0.007899 -0.030176 0.022277 6 Atom 0.008637 -0.009237 0.000600 7 Atom 0.000253 -0.004714 0.004460 8 Atom -0.001655 0.000671 0.000984 9 Atom 0.003890 -0.007793 0.003903 10 Atom 0.003508 -0.001503 -0.002006 11 Atom 0.015529 -0.008459 -0.007069 12 Atom 0.002867 -0.001930 -0.000938 13 Atom 0.002374 -0.000973 -0.001401 14 Atom 0.001581 -0.001273 -0.000308 15 Atom 0.002341 -0.001174 -0.001168 16 Atom -0.024926 0.044099 -0.019172 17 Atom -0.004323 0.001790 0.002532 18 Atom -0.002045 0.007919 -0.005874 19 Atom -0.005897 0.012011 -0.006114 20 Atom 1.914658 -1.119469 -0.795189 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010470 0.010627 0.009431 2 Atom 0.009730 0.113107 0.011789 3 Atom 0.003284 -0.001482 -0.006960 4 Atom -0.011169 0.008714 -0.003206 5 Atom 0.028167 0.008802 -0.007725 6 Atom -0.013745 -0.019444 0.008519 7 Atom -0.000989 -0.005340 0.000415 8 Atom -0.006340 -0.006405 0.007737 9 Atom -0.001207 -0.001037 0.000903 10 Atom -0.002822 -0.001632 0.000897 11 Atom -0.001564 -0.000869 0.000290 12 Atom 0.001032 -0.001839 -0.000587 13 Atom 0.002284 -0.001722 -0.000940 14 Atom 0.000370 -0.001687 -0.000199 15 Atom 0.000643 -0.000586 -0.000103 16 Atom 0.013051 -0.004481 -0.020228 17 Atom 0.003227 -0.002851 -0.005340 18 Atom 0.010300 0.000153 -0.002657 19 Atom -0.003851 0.000252 -0.004506 20 Atom 1.519734 1.860459 0.770990 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0153 -8.166 -2.914 -2.724 0.8856 -0.3146 -0.3416 1 H(1) Bbb -0.0057 -3.033 -1.082 -1.012 -0.0188 0.7106 -0.7033 Bcc 0.0210 11.199 3.996 3.736 0.4640 0.6293 0.6234 Baa -0.0769 -10.324 -3.684 -3.444 0.5368 0.6668 -0.5169 2 C(13) Bbb -0.0764 -10.255 -3.659 -3.421 -0.5404 0.7422 0.3963 Bcc 0.1534 20.579 7.343 6.864 0.6479 0.0666 0.7588 Baa -0.0115 -6.137 -2.190 -2.047 -0.3875 0.8929 0.2293 3 H(1) Bbb -0.0039 -2.103 -0.750 -0.702 0.9144 0.3407 0.2186 Bcc 0.0154 8.240 2.940 2.749 -0.1171 -0.2944 0.9485 Baa -0.0153 -8.137 -2.903 -2.714 0.3726 0.9278 -0.0209 4 H(1) Bbb -0.0059 -3.146 -1.122 -1.049 -0.3355 0.1557 0.9291 Bcc 0.0211 11.282 4.026 3.763 0.8652 -0.3391 0.3693 Baa -0.0469 -6.290 -2.245 -2.098 -0.4715 0.8678 0.1569 5 C(13) Bbb 0.0193 2.590 0.924 0.864 -0.6147 -0.4510 0.6471 Bcc 0.0276 3.701 1.320 1.234 0.6323 0.2086 0.7461 Baa -0.0174 -2.333 -0.832 -0.778 0.6289 0.6935 0.3514 6 C(13) Bbb -0.0135 -1.813 -0.647 -0.605 0.2669 -0.6171 0.7402 Bcc 0.0309 4.146 1.479 1.383 0.7302 -0.3718 -0.5732 Baa -0.0050 -2.661 -0.950 -0.888 0.3183 0.9378 0.1387 7 H(1) Bbb -0.0032 -1.692 -0.604 -0.564 0.7617 -0.3401 0.5515 Bcc 0.0082 4.354 1.553 1.452 -0.5644 0.0699 0.8226 Baa -0.0069 -3.707 -1.323 -1.236 0.5863 0.7634 -0.2712 8 H(1) Bbb -0.0069 -3.665 -1.308 -1.222 0.6347 -0.2249 0.7393 Bcc 0.0138 7.371 2.630 2.459 -0.5034 0.6056 0.6164 Baa -0.0080 -1.070 -0.382 -0.357 0.0952 0.9932 -0.0673 9 C(13) Bbb 0.0029 0.384 0.137 0.128 0.6997 -0.0187 0.7142 Bcc 0.0051 0.685 0.245 0.229 0.7081 -0.1150 -0.6967 Baa -0.0028 -1.510 -0.539 -0.504 0.2964 0.8802 -0.3705 10 H(1) Bbb -0.0024 -1.292 -0.461 -0.431 0.3669 0.2533 0.8951 Bcc 0.0053 2.802 1.000 0.935 0.8818 -0.4013 -0.2478 Baa -0.0086 -4.587 -1.637 -1.530 0.0584 0.9864 -0.1538 11 H(1) Bbb -0.0071 -3.771 -1.346 -1.258 0.0484 0.1511 0.9873 Bcc 0.0157 8.358 2.982 2.788 0.9971 -0.0651 -0.0389 Baa -0.0022 -0.297 -0.106 -0.099 -0.0722 0.9416 0.3288 12 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 0.4164 -0.2711 0.8678 Bcc 0.0039 0.517 0.184 0.172 0.9063 0.1996 -0.3725 Baa -0.0022 -1.157 -0.413 -0.386 -0.2139 0.8226 0.5268 13 H(1) Bbb -0.0020 -1.093 -0.390 -0.364 0.4975 -0.3724 0.7835 Bcc 0.0042 2.250 0.803 0.750 0.8407 0.4297 -0.3296 Baa -0.0013 -0.708 -0.253 -0.236 -0.3153 0.8822 -0.3497 14 H(1) Bbb -0.0013 -0.687 -0.245 -0.229 0.4057 0.4584 0.7907 Bcc 0.0026 1.395 0.498 0.465 0.8579 0.1074 -0.5025 Baa -0.0013 -0.687 -0.245 -0.229 -0.1773 0.9840 -0.0187 15 H(1) Bbb -0.0013 -0.674 -0.240 -0.225 0.1522 0.0462 0.9873 Bcc 0.0026 1.361 0.486 0.454 0.9723 0.1722 -0.1580 Baa -0.0275 -3.696 -1.319 -1.233 0.9538 -0.0931 0.2856 16 C(13) Bbb -0.0249 -3.345 -1.194 -1.116 -0.2439 0.3149 0.9173 Bcc 0.0525 7.041 2.512 2.349 0.1754 0.9445 -0.2777 Baa -0.0058 -3.080 -1.099 -1.027 0.9408 -0.3176 0.1187 17 H(1) Bbb -0.0031 -1.672 -0.596 -0.558 0.1407 0.6841 0.7157 Bcc 0.0089 4.751 1.695 1.585 -0.3085 -0.6566 0.6883 Baa -0.0093 -4.936 -1.761 -1.647 0.7404 -0.5116 -0.4359 18 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.4230 -0.1493 0.8937 Bcc 0.0146 7.795 2.781 2.600 0.5223 0.8462 -0.1058 Baa -0.0076 -4.046 -1.444 -1.350 0.5397 0.2880 0.7911 19 H(1) Bbb -0.0062 -3.320 -1.185 -1.108 0.8202 0.0320 -0.5712 Bcc 0.0138 7.366 2.628 2.457 -0.1898 0.9571 -0.2189 Baa -1.7498 126.613 45.179 42.233 -0.4057 0.9124 0.0537 20 O(17) Bbb -1.7414 126.004 44.961 42.030 -0.3694 -0.2174 0.9035 Bcc 3.4911 -252.616 -90.140 -84.264 0.8360 0.3467 0.4252 --------------------------------------------------------------------------------- 1\1\GINC-NODE369\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M004\\0,2\H,-2.3148095 671,-1.3709818584,-0.8041171565\C,-2.1129221143,-0.3019223545,-0.78565 95285\H,-1.9193378261,0.0434292869,-1.8010034958\H,-2.9793303674,0.221 6179785,-0.3873693907\C,-0.854085862,0.0013597827,0.0703823098\C,0.334 92063,-0.8059062683,-0.4823099336\H,0.4922421723,-0.5374263099,-1.5310 062038\H,0.0263899765,-1.8522774962,-0.4667729708\C,1.6479567778,-0.64 93125934,0.2951957855\H,2.1767954382,-1.6034339196,0.2803239149\H,1.42 3519137,-0.4530272365,1.3464420325\C,2.584002059,0.4234227756,-0.25312 08763\H,2.1271236979,1.4123332242,-0.2448806345\H,2.8616378558,0.19890 05938,-1.2846918102\H,3.5019065139,0.4782056437,0.3325447095\C,-0.6155 797166,1.5156852017,0.0970322822\H,-0.3116217543,1.8733796564,-0.88729 79555\H,0.1672304556,1.7640582617,0.8118892745\H,-1.5263109505,2.03074 27619,0.3987088986\O,-1.2171795557,-0.4378711303,1.3170847489\\Version =EM64L-G09RevD.01\State=2-A\HF=-311.6481148\S2=0.754332\S2-1=0.\S2A=0. 750015\RMSD=6.777e-09\RMSF=8.493e-06\Dipole=0.1528575,0.2123977,-0.747 4169\Quadrupole=0.810544,0.5905442,-1.4010882,-0.7477498,2.4257302,0.9 797812\PG=C01 [X(C6H13O1)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 3 days 11 hours 21 minutes 36.2 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 11:33:30 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-Conf04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.3148095671,-1.3709818584,-0.8041171565 C,0,-2.1129221143,-0.3019223545,-0.7856595285 H,0,-1.9193378261,0.0434292869,-1.8010034958 H,0,-2.9793303674,0.2216179785,-0.3873693907 C,0,-0.854085862,0.0013597827,0.0703823098 C,0,0.33492063,-0.8059062683,-0.4823099336 H,0,0.4922421723,-0.5374263099,-1.5310062038 H,0,0.0263899765,-1.8522774962,-0.4667729708 C,0,1.6479567778,-0.6493125934,0.2951957855 H,0,2.1767954382,-1.6034339196,0.2803239149 H,0,1.423519137,-0.4530272365,1.3464420325 C,0,2.584002059,0.4234227756,-0.2531208763 H,0,2.1271236979,1.4123332242,-0.2448806345 H,0,2.8616378558,0.1989005938,-1.2846918102 H,0,3.5019065139,0.4782056437,0.3325447095 C,0,-0.6155797166,1.5156852017,0.0970322822 H,0,-0.3116217543,1.8733796564,-0.8872979555 H,0,0.1672304556,1.7640582617,0.8118892745 H,0,-1.5263109505,2.0307427619,0.3987088986 O,0,-1.2171795557,-0.4378711303,1.3170847489 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5522 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5398 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5332 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.091 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.534 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5256 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0916 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0905 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) 109.1777 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.3464 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5966 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2736 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 107.9289 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4847 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.017 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 109.1908 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 102.953 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.8242 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 111.2849 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.9909 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.0562 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.2208 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.1838 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8409 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7402 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4356 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.5862 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.2777 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.5058 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6508 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.2175 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2108 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2256 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5518 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0286 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.489 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.6637 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.6892 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.587 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.399 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 109.9917 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.5058 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 109.1498 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.1511 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.1824 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -178.9032 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -62.0636 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.1867 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 61.7277 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 178.5673 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.3928 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -57.6928 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 59.1467 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.2295 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.5868 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.9015 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -63.9292 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -178.7455 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 59.9399 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 171.1044 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 56.288 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -65.0266 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -68.5549 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 171.3511 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 52.0781 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 53.5079 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -66.5862 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 174.1409 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 179.1624 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 59.0683 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -60.2046 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 144.9372 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) 30.157 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) -94.0141 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -91.5551 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 153.6647 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) 29.4937 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 25.3827 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) -89.3975 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 146.4314 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 60.1396 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -59.8542 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -179.3125 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -178.6086 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 61.3976 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -58.0608 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -63.5334 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 176.4728 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 57.0144 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 -2.314810 -1.370982 -0.804117 2 6 0 -2.112922 -0.301922 -0.785660 3 1 0 -1.919338 0.043429 -1.801003 4 1 0 -2.979330 0.221618 -0.387369 5 6 0 -0.854086 0.001360 0.070382 6 6 0 0.334921 -0.805906 -0.482310 7 1 0 0.492242 -0.537426 -1.531006 8 1 0 0.026390 -1.852277 -0.466773 9 6 0 1.647957 -0.649313 0.295196 10 1 0 2.176795 -1.603434 0.280324 11 1 0 1.423519 -0.453027 1.346442 12 6 0 2.584002 0.423423 -0.253121 13 1 0 2.127124 1.412333 -0.244881 14 1 0 2.861638 0.198901 -1.284692 15 1 0 3.501907 0.478206 0.332545 16 6 0 -0.615580 1.515685 0.097032 17 1 0 -0.311622 1.873380 -0.887298 18 1 0 0.167230 1.764058 0.811889 19 1 0 -1.526311 2.030743 0.398709 20 8 0 -1.217180 -0.437871 1.317085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088112 0.000000 3 H 1.775032 1.089801 0.000000 4 H 1.775286 1.087839 1.775865 0.000000 5 C 2.186729 1.552242 2.153745 2.185112 0.000000 6 C 2.728359 2.517530 2.746271 3.471178 1.539767 7 H 3.017072 2.719905 2.495197 3.733078 2.160402 8 H 2.413848 2.661193 3.026505 3.652629 2.121260 9 C 4.175262 3.928503 4.195180 4.757752 2.595021 10 H 4.626506 4.607812 4.880819 5.510196 3.435939 11 H 4.409382 4.132204 4.618179 4.779784 2.649959 12 C 5.246126 4.782345 4.777071 5.568610 3.478971 13 H 5.271656 4.605334 4.546347 5.245377 3.313283 14 H 5.430570 5.024550 4.811286 5.909536 3.960032 15 H 6.208517 5.778000 5.842170 6.526143 4.389850 16 C 3.468760 2.514931 2.733105 2.737987 1.533224 17 H 3.813864 2.826120 2.601601 3.177250 2.171607 18 H 4.312827 3.466920 3.760524 3.703807 2.167954 19 H 3.693271 2.681076 2.990421 2.449922 2.162887 20 O 2.564173 2.289622 3.232205 2.538753 1.370776 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 H 1.091020 1.754550 0.000000 9 C 1.533982 2.164072 2.158055 0.000000 10 H 2.147129 2.693512 2.290048 1.090981 0.000000 11 H 2.157291 3.025576 2.682838 1.092712 1.739962 12 C 2.573353 2.632809 3.430137 1.525645 2.135071 13 H 2.861634 2.851056 3.888445 2.184415 3.061561 14 H 2.835093 2.493368 3.593738 2.165302 2.483283 15 H 3.513222 3.682718 4.260197 2.170212 2.468171 16 C 2.574660 2.844828 3.474647 3.138484 4.190449 17 H 2.785786 2.621554 3.764520 3.406203 4.432132 18 H 2.882324 3.300246 3.838320 2.878173 3.957388 19 H 3.505275 3.793923 4.270572 4.155645 5.189822 20 O 2.404638 3.323200 2.594062 3.049257 3.735301 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.550870 1.089380 0.000000 14 H 3.068560 1.091618 1.758732 0.000000 15 H 2.492965 1.090208 1.759557 1.761650 0.000000 16 C 3.097544 3.398966 2.765865 3.966626 4.252708 17 H 3.662305 3.299878 2.563736 3.609900 4.239991 18 H 2.603743 2.961813 2.254253 3.755689 3.606002 19 H 3.970996 4.461282 3.760881 5.044163 5.262862 20 O 2.640905 4.201947 4.128844 4.879700 4.906963 16 17 18 19 20 16 C 0.000000 17 H 1.090524 0.000000 18 H 1.088807 1.768753 0.000000 19 H 1.088910 1.775964 1.763497 0.000000 20 O 2.380511 3.319822 2.649586 2.651986 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 -2.319827 -1.345700 -0.820043 2 6 0 -2.109741 -0.278341 -0.795618 3 1 0 -1.908897 0.070263 -1.808437 4 1 0 -2.973854 0.250043 -0.398742 5 6 0 -0.852472 0.011116 0.067485 6 6 0 0.332724 -0.802765 -0.483687 7 1 0 0.496861 -0.530590 -1.530385 8 1 0 0.016021 -1.846766 -0.474489 9 6 0 1.643408 -0.660042 0.300430 10 1 0 2.164893 -1.618166 0.283411 11 1 0 1.415750 -0.466961 1.351577 12 6 0 2.590212 0.407948 -0.238599 13 1 0 2.140984 1.400331 -0.227724 14 1 0 2.870758 0.186124 -1.269966 15 1 0 3.505858 0.452838 0.351429 16 6 0 -0.602353 1.523399 0.102375 17 1 0 -0.291184 1.883342 -0.878878 18 1 0 0.179121 1.762315 0.821902 19 1 0 -1.510417 2.044099 0.402401 20 8 0 -1.224592 -0.431133 1.310454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2163366 1.6361615 1.5509486 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 328.6577465645 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 = 328.6447698216 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.55D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf04-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) = -311.648114779 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 0.11529912D+03 **** Warning!!: The largest beta MO coefficient is 0.11226352D+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 1.87D+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= 6.00D+00 3.53D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.14D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.96D-03 5.08D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 2.04D-05 4.20D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 2.11D-07 3.16D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 2.36D-09 3.09D-06. 29 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 2.02D-11 2.92D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.98D-13 3.22D-08. 2 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.47D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 63 vectors. Isotropic polarizability for W= 0.000000 79.93 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 -- -19.28670 -10.34960 -10.29361 -10.28111 -10.28076 Alpha occ. eigenvalues -- -10.27948 -10.27209 -1.13319 -0.90278 -0.86140 Alpha occ. eigenvalues -- -0.80159 -0.78649 -0.69431 -0.63619 -0.57517 Alpha occ. eigenvalues -- -0.56159 -0.54624 -0.52787 -0.51083 -0.49264 Alpha occ. eigenvalues -- -0.48075 -0.46672 -0.46512 -0.45402 -0.42927 Alpha occ. eigenvalues -- -0.42101 -0.40985 -0.38310 -0.35970 Alpha virt. eigenvalues -- 0.03014 0.03604 0.03807 0.04305 0.05195 Alpha virt. eigenvalues -- 0.05557 0.05710 0.06066 0.06737 0.07643 Alpha virt. eigenvalues -- 0.08014 0.08098 0.09443 0.09922 0.11184 Alpha virt. eigenvalues -- 0.11636 0.11977 0.12318 0.12784 0.12832 Alpha virt. eigenvalues -- 0.13103 0.13592 0.14066 0.14570 0.14789 Alpha virt. eigenvalues -- 0.14967 0.15447 0.16097 0.16226 0.16928 Alpha virt. eigenvalues -- 0.17500 0.17999 0.18568 0.19002 0.20721 Alpha virt. eigenvalues -- 0.21254 0.21702 0.22398 0.22670 0.23479 Alpha virt. eigenvalues -- 0.24047 0.24192 0.24534 0.25537 0.26324 Alpha virt. eigenvalues -- 0.26574 0.26966 0.27558 0.28979 0.28997 Alpha virt. eigenvalues -- 0.29473 0.30063 0.30383 0.31166 0.31201 Alpha virt. eigenvalues -- 0.32071 0.32455 0.33085 0.33284 0.34422 Alpha virt. eigenvalues -- 0.34452 0.35184 0.35643 0.35830 0.36591 Alpha virt. eigenvalues -- 0.37081 0.37488 0.37994 0.38189 0.38404 Alpha virt. eigenvalues -- 0.38423 0.39322 0.39397 0.40331 0.40723 Alpha virt. eigenvalues -- 0.41134 0.41352 0.41691 0.42416 0.42702 Alpha virt. eigenvalues -- 0.42997 0.43310 0.44082 0.44451 0.45287 Alpha virt. eigenvalues -- 0.45534 0.46342 0.46513 0.46960 0.47464 Alpha virt. eigenvalues -- 0.47846 0.48918 0.49182 0.49462 0.50309 Alpha virt. eigenvalues -- 0.50923 0.51160 0.52145 0.52528 0.52870 Alpha virt. eigenvalues -- 0.53226 0.53666 0.54765 0.55277 0.55659 Alpha virt. eigenvalues -- 0.56553 0.57217 0.57713 0.58381 0.58925 Alpha virt. eigenvalues -- 0.59242 0.59667 0.60220 0.60724 0.61045 Alpha virt. eigenvalues -- 0.61353 0.61748 0.62645 0.63196 0.64355 Alpha virt. eigenvalues -- 0.65728 0.66360 0.67108 0.67588 0.67971 Alpha virt. eigenvalues -- 0.69129 0.69719 0.70134 0.71567 0.71834 Alpha virt. eigenvalues -- 0.72712 0.74071 0.74297 0.74757 0.76152 Alpha virt. eigenvalues -- 0.76444 0.76844 0.78123 0.78484 0.78733 Alpha virt. eigenvalues -- 0.79470 0.80287 0.80619 0.81424 0.82890 Alpha virt. eigenvalues -- 0.82965 0.83435 0.83562 0.84242 0.85022 Alpha virt. eigenvalues -- 0.85573 0.86026 0.86801 0.87856 0.88735 Alpha virt. eigenvalues -- 0.89139 0.90056 0.90368 0.90639 0.91160 Alpha virt. eigenvalues -- 0.91718 0.92496 0.93007 0.93636 0.94464 Alpha virt. eigenvalues -- 0.95234 0.95461 0.96305 0.96530 0.97536 Alpha virt. eigenvalues -- 0.98992 0.99345 0.99881 1.00808 1.01522 Alpha virt. eigenvalues -- 1.02108 1.02974 1.03406 1.03714 1.05329 Alpha virt. eigenvalues -- 1.05960 1.06318 1.06998 1.08444 1.08697 Alpha virt. eigenvalues -- 1.09349 1.10241 1.10988 1.11364 1.12502 Alpha virt. eigenvalues -- 1.12674 1.13280 1.14287 1.14809 1.14924 Alpha virt. eigenvalues -- 1.16588 1.17147 1.17355 1.18268 1.18694 Alpha virt. eigenvalues -- 1.19189 1.20062 1.21044 1.21573 1.22760 Alpha virt. eigenvalues -- 1.24171 1.25070 1.25584 1.25835 1.26126 Alpha virt. eigenvalues -- 1.27577 1.28616 1.30032 1.30873 1.31700 Alpha virt. eigenvalues -- 1.32229 1.32997 1.34165 1.34461 1.34903 Alpha virt. eigenvalues -- 1.36295 1.36758 1.37480 1.38062 1.38276 Alpha virt. eigenvalues -- 1.39283 1.40048 1.41086 1.42102 1.43197 Alpha virt. eigenvalues -- 1.43781 1.44246 1.45517 1.46002 1.46577 Alpha virt. eigenvalues -- 1.48141 1.49034 1.49652 1.50227 1.51439 Alpha virt. eigenvalues -- 1.51793 1.53567 1.53742 1.54158 1.54870 Alpha virt. eigenvalues -- 1.55873 1.56157 1.57215 1.57676 1.58215 Alpha virt. eigenvalues -- 1.59010 1.59808 1.61107 1.61383 1.62734 Alpha virt. eigenvalues -- 1.63008 1.63294 1.64014 1.64397 1.64846 Alpha virt. eigenvalues -- 1.65971 1.66336 1.67241 1.68482 1.69048 Alpha virt. eigenvalues -- 1.69406 1.69903 1.70206 1.70840 1.71976 Alpha virt. eigenvalues -- 1.72876 1.73295 1.74651 1.76094 1.76204 Alpha virt. eigenvalues -- 1.76762 1.77707 1.78761 1.79343 1.79731 Alpha virt. eigenvalues -- 1.80516 1.80740 1.82146 1.82852 1.83200 Alpha virt. eigenvalues -- 1.85397 1.85686 1.86320 1.87491 1.88306 Alpha virt. eigenvalues -- 1.89108 1.89809 1.92721 1.93972 1.94842 Alpha virt. eigenvalues -- 1.95305 1.95988 1.98166 1.99103 2.00092 Alpha virt. eigenvalues -- 2.00921 2.01536 2.02180 2.02416 2.03722 Alpha virt. eigenvalues -- 2.04604 2.05555 2.07103 2.07986 2.09038 Alpha virt. eigenvalues -- 2.09689 2.11541 2.12353 2.13255 2.14241 Alpha virt. eigenvalues -- 2.14732 2.16420 2.16859 2.17490 2.19331 Alpha virt. eigenvalues -- 2.19772 2.21533 2.22353 2.23007 2.24831 Alpha virt. eigenvalues -- 2.25588 2.26158 2.29392 2.29482 2.31034 Alpha virt. eigenvalues -- 2.31860 2.33087 2.34839 2.35522 2.36411 Alpha virt. eigenvalues -- 2.38826 2.39753 2.41549 2.43173 2.44094 Alpha virt. eigenvalues -- 2.46035 2.47453 2.49887 2.53075 2.53724 Alpha virt. eigenvalues -- 2.57208 2.59157 2.64030 2.65857 2.67210 Alpha virt. eigenvalues -- 2.69468 2.71996 2.76069 2.78268 2.80628 Alpha virt. eigenvalues -- 2.86560 2.88459 2.91836 2.93928 2.96168 Alpha virt. eigenvalues -- 3.03087 3.04791 3.05421 3.09501 3.10526 Alpha virt. eigenvalues -- 3.17175 3.17781 3.21531 3.23603 3.25604 Alpha virt. eigenvalues -- 3.26862 3.27112 3.30430 3.31664 3.32102 Alpha virt. eigenvalues -- 3.33516 3.34118 3.36307 3.37975 3.39297 Alpha virt. eigenvalues -- 3.41188 3.42592 3.43274 3.44557 3.45784 Alpha virt. eigenvalues -- 3.47840 3.48060 3.49734 3.50474 3.51132 Alpha virt. eigenvalues -- 3.52194 3.53484 3.54197 3.54874 3.55744 Alpha virt. eigenvalues -- 3.58136 3.59068 3.59147 3.60442 3.60863 Alpha virt. eigenvalues -- 3.61913 3.64210 3.64988 3.66147 3.66778 Alpha virt. eigenvalues -- 3.68521 3.69236 3.70133 3.70522 3.71046 Alpha virt. eigenvalues -- 3.73410 3.74271 3.74972 3.75929 3.76469 Alpha virt. eigenvalues -- 3.78033 3.79171 3.80252 3.80987 3.82871 Alpha virt. eigenvalues -- 3.83616 3.84635 3.85055 3.87281 3.88540 Alpha virt. eigenvalues -- 3.89264 3.91728 3.93113 3.93869 3.95837 Alpha virt. eigenvalues -- 3.96444 3.97356 3.97910 3.99296 4.01065 Alpha virt. eigenvalues -- 4.01547 4.03954 4.05240 4.05469 4.06078 Alpha virt. eigenvalues -- 4.07147 4.08464 4.10594 4.11251 4.13868 Alpha virt. eigenvalues -- 4.15179 4.15505 4.16680 4.17901 4.18588 Alpha virt. eigenvalues -- 4.19855 4.21238 4.22455 4.25398 4.27201 Alpha virt. eigenvalues -- 4.27942 4.29903 4.32070 4.33399 4.35323 Alpha virt. eigenvalues -- 4.37855 4.38103 4.39479 4.41789 4.42778 Alpha virt. eigenvalues -- 4.42957 4.45502 4.46675 4.47809 4.50075 Alpha virt. eigenvalues -- 4.51419 4.52562 4.55180 4.58859 4.59139 Alpha virt. eigenvalues -- 4.59301 4.60643 4.62368 4.63525 4.63872 Alpha virt. eigenvalues -- 4.65675 4.66059 4.68828 4.69473 4.69809 Alpha virt. eigenvalues -- 4.72112 4.72452 4.73522 4.75742 4.78320 Alpha virt. eigenvalues -- 4.80748 4.82670 4.83024 4.84631 4.87029 Alpha virt. eigenvalues -- 4.87982 4.90625 4.91460 4.92239 4.96469 Alpha virt. eigenvalues -- 4.97024 4.97788 4.98944 5.00781 5.02693 Alpha virt. eigenvalues -- 5.03432 5.05442 5.06051 5.07016 5.07217 Alpha virt. eigenvalues -- 5.10283 5.11426 5.15375 5.16171 5.17895 Alpha virt. eigenvalues -- 5.18049 5.19526 5.20831 5.23362 5.24541 Alpha virt. eigenvalues -- 5.25171 5.25678 5.27069 5.27601 5.29332 Alpha virt. eigenvalues -- 5.30100 5.34317 5.34976 5.37959 5.39113 Alpha virt. eigenvalues -- 5.42096 5.43075 5.43793 5.45550 5.46860 Alpha virt. eigenvalues -- 5.48493 5.51655 5.54802 5.55327 5.57753 Alpha virt. eigenvalues -- 5.59180 5.60653 5.64565 5.65705 5.71431 Alpha virt. eigenvalues -- 5.75589 5.80262 5.82463 5.84110 5.86320 Alpha virt. eigenvalues -- 5.87823 5.90364 5.93601 5.96702 5.97418 Alpha virt. eigenvalues -- 5.98300 6.01679 6.02517 6.03240 6.04977 Alpha virt. eigenvalues -- 6.07376 6.09405 6.14115 6.32297 6.37327 Alpha virt. eigenvalues -- 6.39342 6.44947 6.52744 6.54163 6.58033 Alpha virt. eigenvalues -- 6.59544 6.62894 6.69332 6.70710 6.74290 Alpha virt. eigenvalues -- 6.77485 6.80273 6.81865 6.84447 7.11498 Alpha virt. eigenvalues -- 7.13947 7.18609 7.54562 7.55312 7.57945 Alpha virt. eigenvalues -- 15.35562 17.16000 17.30119 17.78683 18.01044 Alpha virt. eigenvalues -- 18.36465 19.34215 Beta occ. eigenvalues -- -19.26700 -10.35005 -10.29158 -10.28094 -10.28069 Beta occ. eigenvalues -- -10.27897 -10.27209 -1.08217 -0.89506 -0.85296 Beta occ. eigenvalues -- -0.79781 -0.78452 -0.69313 -0.62531 -0.56573 Beta occ. eigenvalues -- -0.55349 -0.53864 -0.50964 -0.50203 -0.49045 Beta occ. eigenvalues -- -0.47836 -0.46194 -0.45523 -0.44445 -0.42017 Beta occ. eigenvalues -- -0.40914 -0.40495 -0.34178 Beta virt. eigenvalues -- -0.05751 0.03057 0.03668 0.03830 0.04316 Beta virt. eigenvalues -- 0.05238 0.05583 0.05760 0.06069 0.06761 Beta virt. eigenvalues -- 0.07662 0.08049 0.08140 0.09461 0.09962 Beta virt. eigenvalues -- 0.11270 0.11665 0.11995 0.12341 0.12795 Beta virt. eigenvalues -- 0.12847 0.13130 0.13718 0.14136 0.14610 Beta virt. eigenvalues -- 0.14869 0.15000 0.15463 0.16115 0.16283 Beta virt. eigenvalues -- 0.16989 0.17540 0.18038 0.18603 0.19088 Beta virt. eigenvalues -- 0.20741 0.21276 0.21721 0.22486 0.22715 Beta virt. eigenvalues -- 0.23644 0.24077 0.24343 0.24629 0.25556 Beta virt. eigenvalues -- 0.26554 0.26644 0.27046 0.27616 0.29000 Beta virt. eigenvalues -- 0.29052 0.29519 0.30421 0.30483 0.31237 Beta virt. eigenvalues -- 0.31344 0.32130 0.32628 0.33097 0.33393 Beta virt. eigenvalues -- 0.34441 0.34504 0.35250 0.35703 0.35914 Beta virt. eigenvalues -- 0.36623 0.37184 0.37543 0.38030 0.38235 Beta virt. eigenvalues -- 0.38430 0.38490 0.39406 0.39497 0.40401 Beta virt. eigenvalues -- 0.40815 0.41271 0.41363 0.41776 0.42457 Beta virt. eigenvalues -- 0.42802 0.43183 0.43381 0.44134 0.44576 Beta virt. eigenvalues -- 0.45437 0.45595 0.46350 0.46516 0.46973 Beta virt. eigenvalues -- 0.47554 0.47879 0.48953 0.49206 0.49511 Beta virt. eigenvalues -- 0.50334 0.51048 0.51257 0.52150 0.52550 Beta virt. eigenvalues -- 0.52887 0.53298 0.53725 0.54884 0.55310 Beta virt. eigenvalues -- 0.55694 0.56585 0.57231 0.57729 0.58384 Beta virt. eigenvalues -- 0.58940 0.59293 0.59705 0.60247 0.60931 Beta virt. eigenvalues -- 0.61110 0.61400 0.61854 0.62681 0.63297 Beta virt. eigenvalues -- 0.64475 0.65964 0.66444 0.67180 0.67657 Beta virt. eigenvalues -- 0.68079 0.69216 0.69838 0.70372 0.71654 Beta virt. eigenvalues -- 0.72084 0.72904 0.74188 0.74360 0.74941 Beta virt. eigenvalues -- 0.76269 0.76521 0.76949 0.78213 0.78512 Beta virt. eigenvalues -- 0.78747 0.79515 0.80396 0.80696 0.81509 Beta virt. eigenvalues -- 0.82934 0.83035 0.83459 0.83585 0.84279 Beta virt. eigenvalues -- 0.85045 0.85661 0.86039 0.86872 0.87908 Beta virt. eigenvalues -- 0.88732 0.89167 0.90116 0.90430 0.90679 Beta virt. eigenvalues -- 0.91215 0.91771 0.92518 0.93063 0.93672 Beta virt. eigenvalues -- 0.94506 0.95371 0.95532 0.96376 0.96640 Beta virt. eigenvalues -- 0.97594 0.99080 0.99465 1.00014 1.00897 Beta virt. eigenvalues -- 1.01585 1.02197 1.02981 1.03450 1.03758 Beta virt. eigenvalues -- 1.05382 1.06005 1.06455 1.07069 1.08509 Beta virt. eigenvalues -- 1.08721 1.09353 1.10335 1.11045 1.11422 Beta virt. eigenvalues -- 1.12627 1.12775 1.13440 1.14370 1.14890 Beta virt. eigenvalues -- 1.14997 1.16615 1.17287 1.17401 1.18265 Beta virt. eigenvalues -- 1.18783 1.19280 1.20068 1.21114 1.21635 Beta virt. eigenvalues -- 1.22804 1.24256 1.25102 1.25621 1.25908 Beta virt. eigenvalues -- 1.26223 1.27640 1.28711 1.30112 1.30883 Beta virt. eigenvalues -- 1.31794 1.32263 1.33020 1.34206 1.34511 Beta virt. eigenvalues -- 1.35027 1.36361 1.36858 1.37650 1.38116 Beta virt. eigenvalues -- 1.38343 1.39565 1.40185 1.41329 1.42189 Beta virt. eigenvalues -- 1.43263 1.43982 1.44337 1.45688 1.46288 Beta virt. eigenvalues -- 1.47120 1.48177 1.49039 1.49743 1.50377 Beta virt. eigenvalues -- 1.51479 1.51889 1.53697 1.53831 1.54267 Beta virt. eigenvalues -- 1.54943 1.55903 1.56209 1.57282 1.57706 Beta virt. eigenvalues -- 1.58239 1.59066 1.59844 1.61176 1.61436 Beta virt. eigenvalues -- 1.62890 1.63049 1.63397 1.64058 1.64471 Beta virt. eigenvalues -- 1.64934 1.66047 1.66450 1.67295 1.68532 Beta virt. eigenvalues -- 1.69209 1.69455 1.69954 1.70289 1.70961 Beta virt. eigenvalues -- 1.72069 1.72905 1.73343 1.74723 1.76173 Beta virt. eigenvalues -- 1.76256 1.76860 1.77756 1.78820 1.79524 Beta virt. eigenvalues -- 1.79788 1.80573 1.80880 1.82235 1.82998 Beta virt. eigenvalues -- 1.83328 1.85469 1.85718 1.86388 1.87666 Beta virt. eigenvalues -- 1.88391 1.89154 1.89915 1.92935 1.94074 Beta virt. eigenvalues -- 1.95046 1.95412 1.96199 1.98235 1.99393 Beta virt. eigenvalues -- 2.00263 2.01135 2.01575 2.02394 2.02498 Beta virt. eigenvalues -- 2.03894 2.04760 2.05687 2.07280 2.08089 Beta virt. eigenvalues -- 2.09127 2.09917 2.11795 2.12423 2.13548 Beta virt. eigenvalues -- 2.14365 2.14857 2.16538 2.17072 2.17702 Beta virt. eigenvalues -- 2.19473 2.20080 2.21946 2.22539 2.23087 Beta virt. eigenvalues -- 2.24872 2.25820 2.26390 2.29555 2.29705 Beta virt. eigenvalues -- 2.31238 2.32053 2.33222 2.35163 2.35763 Beta virt. eigenvalues -- 2.36586 2.39007 2.40062 2.41885 2.43334 Beta virt. eigenvalues -- 2.44227 2.46143 2.47677 2.50148 2.53574 Beta virt. eigenvalues -- 2.54557 2.57604 2.59875 2.64470 2.67091 Beta virt. eigenvalues -- 2.68218 2.70661 2.72455 2.76463 2.78681 Beta virt. eigenvalues -- 2.81363 2.86855 2.89182 2.92342 2.94934 Beta virt. eigenvalues -- 2.97490 3.03290 3.04991 3.05859 3.10215 Beta virt. eigenvalues -- 3.10985 3.17360 3.17912 3.21746 3.23810 Beta virt. eigenvalues -- 3.25716 3.26984 3.27236 3.30527 3.31922 Beta virt. eigenvalues -- 3.32314 3.33611 3.34213 3.36373 3.38218 Beta virt. eigenvalues -- 3.39434 3.41366 3.42697 3.43364 3.44622 Beta virt. eigenvalues -- 3.45856 3.47945 3.48133 3.49822 3.50608 Beta virt. eigenvalues -- 3.51265 3.52295 3.53616 3.54346 3.55016 Beta virt. eigenvalues -- 3.55975 3.58308 3.59151 3.59207 3.60530 Beta virt. eigenvalues -- 3.60986 3.62024 3.64300 3.65086 3.66282 Beta virt. eigenvalues -- 3.66824 3.68675 3.69292 3.70212 3.70797 Beta virt. eigenvalues -- 3.71314 3.73592 3.74469 3.75200 3.76035 Beta virt. eigenvalues -- 3.76566 3.78129 3.79346 3.80329 3.81050 Beta virt. eigenvalues -- 3.82945 3.83713 3.84763 3.85111 3.87356 Beta virt. eigenvalues -- 3.88716 3.89423 3.91814 3.93212 3.94076 Beta virt. eigenvalues -- 3.96041 3.96599 3.97397 3.98042 3.99495 Beta virt. eigenvalues -- 4.01192 4.01677 4.04160 4.05330 4.05603 Beta virt. eigenvalues -- 4.06245 4.07257 4.08563 4.10713 4.11381 Beta virt. eigenvalues -- 4.14056 4.15344 4.15598 4.16978 4.18015 Beta virt. eigenvalues -- 4.18709 4.19916 4.21333 4.22522 4.25638 Beta virt. eigenvalues -- 4.27930 4.28076 4.29986 4.32219 4.33642 Beta virt. eigenvalues -- 4.35703 4.38157 4.38257 4.39654 4.42064 Beta virt. eigenvalues -- 4.43016 4.43209 4.45819 4.46951 4.47890 Beta virt. eigenvalues -- 4.50147 4.51518 4.52650 4.55337 4.58974 Beta virt. eigenvalues -- 4.59239 4.59561 4.60718 4.62416 4.63727 Beta virt. eigenvalues -- 4.63989 4.65817 4.66159 4.68954 4.69541 Beta virt. eigenvalues -- 4.69868 4.72216 4.72516 4.73628 4.75830 Beta virt. eigenvalues -- 4.78365 4.80825 4.82875 4.83151 4.84970 Beta virt. eigenvalues -- 4.87124 4.88067 4.90840 4.91556 4.92577 Beta virt. eigenvalues -- 4.96788 4.97187 4.97996 4.99449 5.00994 Beta virt. eigenvalues -- 5.03036 5.03536 5.05697 5.06161 5.07231 Beta virt. eigenvalues -- 5.07780 5.10587 5.11570 5.15411 5.16384 Beta virt. eigenvalues -- 5.18001 5.18208 5.19669 5.20970 5.23412 Beta virt. eigenvalues -- 5.24677 5.25329 5.25886 5.27171 5.28023 Beta virt. eigenvalues -- 5.29435 5.30582 5.34809 5.35565 5.38273 Beta virt. eigenvalues -- 5.39159 5.42182 5.43176 5.44006 5.45678 Beta virt. eigenvalues -- 5.46925 5.48534 5.51779 5.55116 5.55470 Beta virt. eigenvalues -- 5.57975 5.59409 5.60781 5.64669 5.65787 Beta virt. eigenvalues -- 5.71554 5.75653 5.80330 5.82629 5.84159 Beta virt. eigenvalues -- 5.86410 5.87991 5.90470 5.93804 5.96796 Beta virt. eigenvalues -- 5.97564 5.98516 6.01796 6.02586 6.03649 Beta virt. eigenvalues -- 6.06793 6.07621 6.09668 6.14320 6.32359 Beta virt. eigenvalues -- 6.39087 6.44028 6.50304 6.52948 6.54529 Beta virt. eigenvalues -- 6.58412 6.59604 6.63225 6.69412 6.71763 Beta virt. eigenvalues -- 6.75509 6.80384 6.84372 6.84906 6.86649 Beta virt. eigenvalues -- 7.18224 7.20427 7.22381 7.57164 7.60350 Beta virt. eigenvalues -- 7.62084 15.38575 17.16021 17.30259 17.78924 Beta virt. eigenvalues -- 18.01112 18.36495 19.34332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379773 0.498322 0.001813 0.002639 -0.093644 -0.028302 2 C 0.498322 6.628910 0.402152 0.466802 -0.489813 -0.001998 3 H 0.001813 0.402152 0.358122 0.000688 -0.018984 0.001568 4 H 0.002639 0.466802 0.000688 0.384675 -0.069008 0.003924 5 C -0.093644 -0.489813 -0.018984 -0.069008 5.709393 -0.047078 6 C -0.028302 -0.001998 0.001568 0.003924 -0.047078 6.132888 7 H -0.000120 -0.020233 -0.011153 0.001940 0.081126 0.265979 8 H -0.029084 -0.085162 -0.003830 -0.004579 -0.126001 0.539735 9 C 0.004996 -0.001747 0.003148 0.000442 0.018424 -0.096203 10 H -0.000409 0.004164 0.000344 0.000290 -0.019658 -0.100965 11 H 0.000530 -0.002635 -0.000427 -0.000483 -0.016863 0.045040 12 C 0.000117 0.005853 -0.000202 0.000422 -0.015210 0.083441 13 H 0.000114 0.000943 -0.000832 0.000162 -0.002404 -0.018379 14 H 0.000034 0.001374 0.000086 -0.000011 -0.002926 0.008502 15 H 0.000042 -0.000063 0.000056 -0.000001 0.002914 0.007229 16 C 0.008561 -0.090577 -0.023944 -0.042106 -0.308251 -0.098988 17 H -0.001354 -0.018918 -0.001336 -0.001381 0.078938 0.005808 18 H 0.003735 0.031078 0.000501 -0.000570 -0.123446 -0.071637 19 H -0.004111 -0.068464 -0.006770 -0.017099 -0.081156 0.006786 20 O 0.020735 0.094950 -0.000733 0.016363 -0.869460 0.138496 7 8 9 10 11 12 1 H -0.000120 -0.029084 0.004996 -0.000409 0.000530 0.000117 2 C -0.020233 -0.085162 -0.001747 0.004164 -0.002635 0.005853 3 H -0.011153 -0.003830 0.003148 0.000344 -0.000427 -0.000202 4 H 0.001940 -0.004579 0.000442 0.000290 -0.000483 0.000422 5 C 0.081126 -0.126001 0.018424 -0.019658 -0.016863 -0.015210 6 C 0.265979 0.539735 -0.096203 -0.100965 0.045040 0.083441 7 H 0.450439 -0.051324 -0.027424 -0.011755 -0.003652 -0.009295 8 H -0.051324 0.577365 -0.116059 -0.007903 -0.000831 0.016318 9 C -0.027424 -0.116059 5.795455 0.494589 0.405448 -0.027902 10 H -0.011755 -0.007903 0.494589 0.533218 -0.025964 -0.115115 11 H -0.003652 -0.000831 0.405448 -0.025964 0.362548 0.024476 12 C -0.009295 0.016318 -0.027902 -0.115115 0.024476 5.836280 13 H -0.007790 0.004993 0.027509 0.009203 -0.004134 0.302772 14 H -0.009055 0.004105 0.006117 -0.009643 0.004068 0.427915 15 H 0.003309 -0.001662 -0.046807 -0.020769 0.002406 0.467349 16 C 0.019785 0.028348 -0.033013 -0.000916 -0.002570 -0.021261 17 H -0.009102 0.004356 -0.007009 -0.002069 0.001217 0.005468 18 H 0.003182 -0.002940 0.009035 0.002837 -0.001826 -0.017669 19 H 0.003944 0.003545 0.001707 -0.000024 -0.000016 -0.000897 20 O -0.013847 0.003415 0.020475 0.002226 0.004454 -0.001979 13 14 15 16 17 18 1 H 0.000114 0.000034 0.000042 0.008561 -0.001354 0.003735 2 C 0.000943 0.001374 -0.000063 -0.090577 -0.018918 0.031078 3 H -0.000832 0.000086 0.000056 -0.023944 -0.001336 0.000501 4 H 0.000162 -0.000011 -0.000001 -0.042106 -0.001381 -0.000570 5 C -0.002404 -0.002926 0.002914 -0.308251 0.078938 -0.123446 6 C -0.018379 0.008502 0.007229 -0.098988 0.005808 -0.071637 7 H -0.007790 -0.009055 0.003309 0.019785 -0.009102 0.003182 8 H 0.004993 0.004105 -0.001662 0.028348 0.004356 -0.002940 9 C 0.027509 0.006117 -0.046807 -0.033013 -0.007009 0.009035 10 H 0.009203 -0.009643 -0.020769 -0.000916 -0.002069 0.002837 11 H -0.004134 0.004068 0.002406 -0.002570 0.001217 -0.001826 12 C 0.302772 0.427915 0.467349 -0.021261 0.005468 -0.017669 13 H 0.358980 0.006852 -0.022497 0.019998 -0.003784 -0.001427 14 H 0.006852 0.356500 0.007948 0.001343 -0.000045 0.000041 15 H -0.022497 0.007948 0.375885 -0.003603 0.001777 -0.002637 16 C 0.019998 0.001343 -0.003603 6.502950 0.282601 0.450432 17 H -0.003784 -0.000045 0.001777 0.282601 0.390967 -0.035733 18 H -0.001427 0.000041 -0.002637 0.450432 -0.035733 0.440910 19 H 0.001385 0.000038 -0.000225 0.544282 -0.014997 -0.014947 20 O -0.002620 0.000099 0.000844 0.084616 -0.012700 0.025890 19 20 1 H -0.004111 0.020735 2 C -0.068464 0.094950 3 H -0.006770 -0.000733 4 H -0.017099 0.016363 5 C -0.081156 -0.869460 6 C 0.006786 0.138496 7 H 0.003944 -0.013847 8 H 0.003545 0.003415 9 C 0.001707 0.020475 10 H -0.000024 0.002226 11 H -0.000016 0.004454 12 C -0.000897 -0.001979 13 H 0.001385 -0.002620 14 H 0.000038 0.000099 15 H -0.000225 0.000844 16 C 0.544282 0.084616 17 H -0.014997 -0.012700 18 H -0.014947 0.025890 19 H 0.448988 0.013673 20 O 0.013673 9.472665 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006958 0.021257 -0.007962 0.004872 -0.033685 0.006042 2 C 0.021257 0.158590 -0.020292 0.018530 -0.080865 0.012093 3 H -0.007962 -0.020292 0.017164 -0.005183 0.034285 -0.006473 4 H 0.004872 0.018530 -0.005183 0.001630 -0.018679 0.003601 5 C -0.033685 -0.080865 0.034285 -0.018679 0.186702 -0.007910 6 C 0.006042 0.012093 -0.006473 0.003601 -0.007910 -0.005732 7 H 0.002731 0.006740 -0.005360 0.000831 -0.002819 0.006380 8 H -0.003938 -0.005768 0.002804 -0.001040 -0.002190 -0.003055 9 C -0.000195 -0.001518 0.001170 -0.000438 -0.006636 0.001310 10 H -0.000254 -0.001252 0.000243 -0.000102 0.000813 0.002138 11 H 0.000289 0.001525 -0.000228 0.000116 0.002161 -0.002470 12 C 0.000251 0.000949 -0.000339 0.000117 -0.000152 -0.001577 13 H 0.000138 0.000613 -0.000181 0.000121 0.000987 0.000728 14 H 0.000010 0.000171 0.000009 0.000009 -0.000236 -0.000385 15 H 0.000000 -0.000062 -0.000013 -0.000005 0.000048 -0.000070 16 C -0.002517 -0.001848 0.009911 -0.004853 -0.003730 0.002695 17 H 0.001162 0.006250 -0.006259 0.002758 0.016358 -0.000146 18 H -0.000734 -0.004317 0.002061 -0.001360 -0.012018 0.001117 19 H -0.000937 -0.004360 0.003032 -0.003073 -0.012127 -0.001092 20 O 0.013972 0.026275 -0.012029 0.007310 -0.222822 0.015048 7 8 9 10 11 12 1 H 0.002731 -0.003938 -0.000195 -0.000254 0.000289 0.000251 2 C 0.006740 -0.005768 -0.001518 -0.001252 0.001525 0.000949 3 H -0.005360 0.002804 0.001170 0.000243 -0.000228 -0.000339 4 H 0.000831 -0.001040 -0.000438 -0.000102 0.000116 0.000117 5 C -0.002819 -0.002190 -0.006636 0.000813 0.002161 -0.000152 6 C 0.006380 -0.003055 0.001310 0.002138 -0.002470 -0.001577 7 H 0.007299 -0.004765 -0.002645 -0.001120 0.001429 0.001164 8 H -0.004765 0.011322 0.001153 0.001073 -0.000717 -0.000680 9 C -0.002645 0.001153 0.014688 -0.000752 -0.003565 0.000172 10 H -0.001120 0.001073 -0.000752 0.000512 -0.001369 -0.000746 11 H 0.001429 -0.000717 -0.003565 -0.001369 0.000243 0.000833 12 C 0.001164 -0.000680 0.000172 -0.000746 0.000833 0.000996 13 H -0.000171 -0.000169 -0.000386 -0.000036 0.000663 0.000722 14 H 0.000274 -0.000096 0.000507 -0.000279 0.000438 -0.000205 15 H 0.000196 -0.000049 0.000181 -0.000146 -0.000619 -0.000209 16 C -0.009840 0.002722 0.003313 0.001393 -0.001980 -0.000715 17 H 0.004070 -0.000916 -0.001839 -0.000361 0.000719 0.000468 18 H -0.003599 0.001155 0.001899 0.000689 -0.001806 -0.000206 19 H -0.000717 0.000550 0.000633 0.000149 -0.000218 -0.000197 20 O -0.001154 0.004249 0.005281 0.000378 -0.003598 -0.000585 13 14 15 16 17 18 1 H 0.000138 0.000010 0.000000 -0.002517 0.001162 -0.000734 2 C 0.000613 0.000171 -0.000062 -0.001848 0.006250 -0.004317 3 H -0.000181 0.000009 -0.000013 0.009911 -0.006259 0.002061 4 H 0.000121 0.000009 -0.000005 -0.004853 0.002758 -0.001360 5 C 0.000987 -0.000236 0.000048 -0.003730 0.016358 -0.012018 6 C 0.000728 -0.000385 -0.000070 0.002695 -0.000146 0.001117 7 H -0.000171 0.000274 0.000196 -0.009840 0.004070 -0.003599 8 H -0.000169 -0.000096 -0.000049 0.002722 -0.000916 0.001155 9 C -0.000386 0.000507 0.000181 0.003313 -0.001839 0.001899 10 H -0.000036 -0.000279 -0.000146 0.001393 -0.000361 0.000689 11 H 0.000663 0.000438 -0.000619 -0.001980 0.000719 -0.001806 12 C 0.000722 -0.000205 -0.000209 -0.000715 0.000468 -0.000206 13 H -0.000505 0.000044 -0.000083 -0.000954 0.000483 -0.000605 14 H 0.000044 -0.000079 -0.000072 -0.000091 0.000093 -0.000119 15 H -0.000083 -0.000072 0.000443 0.000083 -0.000009 0.000248 16 C -0.000954 -0.000091 0.000083 0.037591 -0.021352 0.014188 17 H 0.000483 0.000093 -0.000009 -0.021352 0.021429 -0.011201 18 H -0.000605 -0.000119 0.000248 0.014188 -0.011201 0.009473 19 H -0.000321 -0.000010 0.000003 0.008456 -0.008214 0.005443 20 O -0.000770 0.000000 0.000122 0.010109 -0.004953 0.004507 19 20 1 H -0.000937 0.013972 2 C -0.004360 0.026275 3 H 0.003032 -0.012029 4 H -0.003073 0.007310 5 C -0.012127 -0.222822 6 C -0.001092 0.015048 7 H -0.000717 -0.001154 8 H 0.000550 0.004249 9 C 0.000633 0.005281 10 H 0.000149 0.000378 11 H -0.000218 -0.003598 12 C -0.000197 -0.000585 13 H -0.000321 -0.000770 14 H -0.000010 0.000000 15 H 0.000003 0.000122 16 C 0.008456 0.010109 17 H -0.008214 -0.004953 18 H 0.005443 0.004507 19 H 0.007306 0.007145 20 O 0.007145 1.086624 Mulliken charges and spin densities: 1 2 1 H 0.235614 0.007459 2 C -1.354937 0.132711 3 H 0.299736 0.006361 4 H 0.256891 0.005164 5 C 2.393107 -0.162513 6 C -0.775846 0.022243 7 H 0.345045 -0.001076 8 H 0.247196 0.001645 9 C -0.431181 0.012334 10 H 0.268321 0.000970 11 H 0.209214 -0.008152 12 C -0.960882 0.000062 13 H 0.330956 0.000320 14 H 0.196661 -0.000015 15 H 0.228507 -0.000013 16 C -1.317688 0.042583 17 H 0.337296 -0.001460 18 H 0.305191 0.004818 19 H 0.184357 0.001451 20 O -0.997559 0.935110 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.562696 0.151696 5 C 2.393107 -0.162513 6 C -0.183605 0.022812 9 C 0.046354 0.005151 12 C -0.204758 0.000353 16 C -0.490843 0.047392 20 O -0.997559 0.935110 APT charges: 1 1 H -0.001369 2 C 0.099214 3 H -0.002298 4 H -0.004227 5 C 0.085484 6 C 0.074262 7 H -0.041991 8 H -0.031468 9 C 0.089898 10 H -0.042815 11 H -0.021239 12 C 0.052930 13 H -0.011932 14 H -0.023015 15 H -0.025157 16 C 0.052293 17 H -0.023750 18 H -0.000927 19 H -0.005418 20 O -0.218476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.091320 5 C 0.085484 6 C 0.000803 9 C 0.025844 12 C -0.007174 16 C 0.022198 20 O -0.218476 Electronic spatial extent (au): = 929.7158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4013 Y= 0.5457 Z= -1.8954 Tot= 2.0128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3511 YY= -45.5983 ZZ= -48.2388 XY= -1.0292 XZ= 3.2813 YZ= 1.3004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0449 YY= 0.7978 ZZ= -1.8427 XY= -1.0292 XZ= 3.2813 YZ= 1.3004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4841 YYY= -3.3870 ZZZ= -1.2199 XYY= -2.5967 XXY= -1.0615 XXZ= -1.0394 XZZ= 3.1924 YZZ= 2.0029 YYZ= 0.8135 XYZ= -1.1109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.8387 YYYY= -265.0647 ZZZZ= -194.3278 XXXY= -5.3827 XXXZ= 3.1634 YYYX= 0.6572 YYYZ= 0.6454 ZZZX= 2.5834 ZZZY= -1.4818 XXYY= -176.5645 XXZZ= -172.2597 YYZZ= -79.4632 XXYZ= 3.3700 YYXZ= -0.5164 ZZXY= -1.2596 N-N= 3.286447698216D+02 E-N=-1.381803992864D+03 KE= 3.096949159994D+02 Exact polarizability: 87.176 -0.376 78.322 1.207 0.523 74.306 Approx polarizability: 81.898 0.280 80.972 0.004 -1.402 85.362 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00163 -7.28094 -2.59802 -2.42866 2 C(13) 0.07581 85.22419 30.41011 28.42773 3 H(1) 0.00769 34.35940 12.26029 11.46106 4 H(1) -0.00149 -6.66387 -2.37783 -2.22283 5 C(13) -0.02861 -32.16813 -11.47839 -10.73013 6 C(13) 0.00389 4.37602 1.56147 1.45968 7 H(1) -0.00047 -2.12051 -0.75665 -0.70733 8 H(1) -0.00018 -0.79494 -0.28365 -0.26516 9 C(13) -0.00162 -1.82215 -0.65019 -0.60780 10 H(1) 0.00003 0.14263 0.05089 0.04758 11 H(1) 0.00005 0.21372 0.07626 0.07129 12 C(13) -0.00025 -0.28062 -0.10013 -0.09360 13 H(1) -0.00002 -0.07667 -0.02736 -0.02557 14 H(1) 0.00015 0.68444 0.24423 0.22831 15 H(1) 0.00007 0.29429 0.10501 0.09817 16 C(13) 0.01712 19.24888 6.86848 6.42073 17 H(1) 0.00089 3.97660 1.41895 1.32645 18 H(1) -0.00066 -2.93061 -1.04571 -0.97755 19 H(1) -0.00039 -1.73632 -0.61956 -0.57917 20 O(17) 0.03144 -19.06055 -6.80128 -6.35792 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007486 0.003926 0.003560 2 Atom 0.019884 -0.075630 0.055745 3 Atom -0.004811 -0.008290 0.013101 4 Atom 0.013048 -0.010837 -0.002211 5 Atom 0.007899 -0.030176 0.022277 6 Atom 0.008637 -0.009237 0.000600 7 Atom 0.000253 -0.004714 0.004460 8 Atom -0.001655 0.000671 0.000984 9 Atom 0.003890 -0.007793 0.003903 10 Atom 0.003508 -0.001503 -0.002006 11 Atom 0.015529 -0.008459 -0.007069 12 Atom 0.002867 -0.001930 -0.000938 13 Atom 0.002374 -0.000973 -0.001401 14 Atom 0.001581 -0.001273 -0.000308 15 Atom 0.002341 -0.001174 -0.001168 16 Atom -0.024926 0.044099 -0.019172 17 Atom -0.004323 0.001790 0.002532 18 Atom -0.002045 0.007919 -0.005874 19 Atom -0.005897 0.012011 -0.006114 20 Atom 1.914658 -1.119469 -0.795189 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010470 0.010627 0.009431 2 Atom 0.009730 0.113107 0.011789 3 Atom 0.003284 -0.001482 -0.006960 4 Atom -0.011169 0.008714 -0.003206 5 Atom 0.028167 0.008802 -0.007725 6 Atom -0.013745 -0.019444 0.008519 7 Atom -0.000989 -0.005340 0.000415 8 Atom -0.006340 -0.006405 0.007737 9 Atom -0.001207 -0.001037 0.000903 10 Atom -0.002822 -0.001632 0.000897 11 Atom -0.001564 -0.000869 0.000290 12 Atom 0.001032 -0.001839 -0.000587 13 Atom 0.002284 -0.001722 -0.000940 14 Atom 0.000370 -0.001687 -0.000199 15 Atom 0.000643 -0.000586 -0.000103 16 Atom 0.013051 -0.004481 -0.020228 17 Atom 0.003227 -0.002851 -0.005340 18 Atom 0.010300 0.000153 -0.002657 19 Atom -0.003851 0.000252 -0.004506 20 Atom 1.519734 1.860458 0.770990 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0153 -8.166 -2.914 -2.724 0.8856 -0.3146 -0.3416 1 H(1) Bbb -0.0057 -3.033 -1.082 -1.012 -0.0188 0.7106 -0.7033 Bcc 0.0210 11.199 3.996 3.736 0.4640 0.6293 0.6234 Baa -0.0769 -10.324 -3.684 -3.444 0.5368 0.6668 -0.5169 2 C(13) Bbb -0.0764 -10.255 -3.659 -3.421 -0.5404 0.7422 0.3963 Bcc 0.1534 20.579 7.343 6.864 0.6479 0.0666 0.7588 Baa -0.0115 -6.137 -2.190 -2.047 -0.3875 0.8929 0.2293 3 H(1) Bbb -0.0039 -2.103 -0.750 -0.702 0.9144 0.3407 0.2186 Bcc 0.0154 8.240 2.940 2.749 -0.1171 -0.2944 0.9485 Baa -0.0153 -8.137 -2.903 -2.714 0.3726 0.9278 -0.0209 4 H(1) Bbb -0.0059 -3.146 -1.122 -1.049 -0.3355 0.1557 0.9291 Bcc 0.0211 11.282 4.026 3.763 0.8652 -0.3391 0.3693 Baa -0.0469 -6.290 -2.245 -2.098 -0.4715 0.8678 0.1569 5 C(13) Bbb 0.0193 2.590 0.924 0.864 -0.6147 -0.4510 0.6471 Bcc 0.0276 3.701 1.320 1.234 0.6323 0.2086 0.7461 Baa -0.0174 -2.333 -0.832 -0.778 0.6289 0.6935 0.3514 6 C(13) Bbb -0.0135 -1.813 -0.647 -0.605 0.2669 -0.6171 0.7402 Bcc 0.0309 4.146 1.479 1.383 0.7302 -0.3718 -0.5732 Baa -0.0050 -2.661 -0.950 -0.888 0.3183 0.9378 0.1387 7 H(1) Bbb -0.0032 -1.692 -0.604 -0.564 0.7617 -0.3401 0.5515 Bcc 0.0082 4.354 1.553 1.452 -0.5644 0.0699 0.8226 Baa -0.0069 -3.707 -1.323 -1.236 0.5863 0.7634 -0.2712 8 H(1) Bbb -0.0069 -3.665 -1.308 -1.222 0.6347 -0.2249 0.7393 Bcc 0.0138 7.371 2.630 2.459 -0.5034 0.6056 0.6164 Baa -0.0080 -1.070 -0.382 -0.357 0.0952 0.9932 -0.0673 9 C(13) Bbb 0.0029 0.384 0.137 0.128 0.6997 -0.0187 0.7142 Bcc 0.0051 0.685 0.245 0.229 0.7081 -0.1150 -0.6967 Baa -0.0028 -1.510 -0.539 -0.504 0.2964 0.8802 -0.3705 10 H(1) Bbb -0.0024 -1.292 -0.461 -0.431 0.3669 0.2533 0.8951 Bcc 0.0053 2.802 1.000 0.935 0.8818 -0.4013 -0.2478 Baa -0.0086 -4.587 -1.637 -1.530 0.0584 0.9864 -0.1538 11 H(1) Bbb -0.0071 -3.771 -1.346 -1.258 0.0484 0.1511 0.9873 Bcc 0.0157 8.358 2.982 2.788 0.9971 -0.0651 -0.0389 Baa -0.0022 -0.297 -0.106 -0.099 -0.0722 0.9416 0.3288 12 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 0.4164 -0.2711 0.8678 Bcc 0.0039 0.517 0.184 0.172 0.9063 0.1996 -0.3725 Baa -0.0022 -1.157 -0.413 -0.386 -0.2139 0.8226 0.5268 13 H(1) Bbb -0.0020 -1.093 -0.390 -0.364 0.4975 -0.3724 0.7835 Bcc 0.0042 2.250 0.803 0.750 0.8407 0.4297 -0.3296 Baa -0.0013 -0.708 -0.253 -0.236 -0.3153 0.8822 -0.3497 14 H(1) Bbb -0.0013 -0.687 -0.245 -0.229 0.4057 0.4584 0.7907 Bcc 0.0026 1.395 0.498 0.465 0.8579 0.1074 -0.5025 Baa -0.0013 -0.687 -0.245 -0.229 -0.1773 0.9840 -0.0187 15 H(1) Bbb -0.0013 -0.674 -0.240 -0.225 0.1522 0.0462 0.9873 Bcc 0.0026 1.361 0.486 0.454 0.9723 0.1722 -0.1580 Baa -0.0275 -3.696 -1.319 -1.233 0.9538 -0.0931 0.2856 16 C(13) Bbb -0.0249 -3.345 -1.194 -1.116 -0.2439 0.3149 0.9173 Bcc 0.0525 7.041 2.512 2.349 0.1754 0.9445 -0.2777 Baa -0.0058 -3.080 -1.099 -1.027 0.9408 -0.3176 0.1187 17 H(1) Bbb -0.0031 -1.672 -0.596 -0.558 0.1407 0.6841 0.7157 Bcc 0.0089 4.751 1.695 1.585 -0.3085 -0.6566 0.6883 Baa -0.0093 -4.936 -1.761 -1.647 0.7404 -0.5116 -0.4359 18 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 0.4230 -0.1493 0.8937 Bcc 0.0146 7.795 2.781 2.600 0.5223 0.8462 -0.1058 Baa -0.0076 -4.046 -1.444 -1.350 0.5397 0.2880 0.7911 19 H(1) Bbb -0.0062 -3.320 -1.185 -1.108 0.8202 0.0320 -0.5712 Bcc 0.0138 7.366 2.628 2.457 -0.1898 0.9571 -0.2189 Baa -1.7498 126.613 45.179 42.233 -0.4057 0.9124 0.0537 20 O(17) Bbb -1.7414 126.004 44.961 42.030 -0.3694 -0.2174 0.9035 Bcc 3.4911 -252.616 -90.140 -84.264 0.8360 0.3467 0.4252 --------------------------------------------------------------------------------- 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 --- -6.8872 -5.8239 -0.0006 -0.0005 -0.0002 12.3980 Low frequencies --- 74.7256 114.4636 197.1249 Diagonal vibrational polarizability: 7.9329273 1.9696392 1.3939360 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 -- 74.7185 114.4484 197.1162 Red. masses -- 2.5386 1.8224 1.6974 Frc consts -- 0.0084 0.0141 0.0389 IR Inten -- 0.9710 0.6424 0.4307 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 -0.19 0.03 0.04 -0.08 0.12 -0.09 -0.02 2 6 0.06 0.06 -0.09 0.04 0.03 -0.04 0.03 -0.07 -0.03 3 1 0.15 0.13 -0.05 0.09 0.07 -0.01 0.07 -0.08 -0.03 4 1 0.03 0.04 -0.13 0.04 0.03 -0.05 -0.03 -0.12 -0.09 5 6 -0.01 -0.02 0.04 0.02 -0.01 0.02 -0.03 0.04 0.03 6 6 0.01 -0.03 0.11 -0.02 -0.11 0.07 0.01 0.07 0.04 7 1 -0.01 -0.13 0.08 -0.07 -0.26 0.02 -0.01 0.11 0.05 8 1 0.05 -0.04 0.21 -0.04 -0.10 0.24 0.01 0.08 -0.01 9 6 0.02 0.11 0.07 0.05 -0.06 -0.06 0.06 -0.01 -0.02 10 1 0.01 0.10 0.29 0.15 0.00 -0.27 -0.02 -0.05 -0.09 11 1 0.04 0.36 0.03 0.15 -0.24 0.00 0.14 -0.03 0.01 12 6 0.02 -0.02 -0.20 -0.11 0.12 0.00 0.11 -0.07 -0.04 13 1 0.00 -0.03 -0.47 -0.13 0.10 0.34 0.32 0.02 0.38 14 1 0.02 -0.29 -0.14 -0.33 0.38 -0.12 -0.27 0.14 -0.19 15 1 0.01 0.15 -0.21 0.02 -0.01 -0.19 0.31 -0.43 -0.32 16 6 0.04 -0.03 0.12 0.09 -0.02 0.00 -0.11 0.05 0.02 17 1 0.06 0.01 0.14 0.27 -0.07 0.03 -0.11 0.06 0.02 18 1 0.05 -0.10 0.14 -0.03 -0.03 0.12 -0.13 0.09 0.03 19 1 0.06 -0.02 0.14 0.06 0.03 -0.17 -0.14 0.00 0.00 20 8 -0.14 -0.06 -0.02 -0.06 0.04 0.01 -0.07 0.02 0.01 4 5 6 A A A Frequencies -- 215.8201 251.8318 284.9251 Red. masses -- 1.0363 1.7816 1.1472 Frc consts -- 0.0284 0.0666 0.0549 IR Inten -- 0.0258 0.1319 0.1047 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.05 -0.42 -0.21 0.05 0.13 0.06 0.04 -0.16 2 6 -0.01 0.00 0.02 -0.10 0.03 0.06 0.02 0.04 -0.03 3 1 -0.24 0.52 0.15 -0.14 -0.04 0.02 0.00 0.18 0.02 4 1 -0.12 -0.41 0.34 -0.01 0.14 0.10 0.00 -0.04 0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.04 0.03 7 1 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.03 -0.10 0.01 8 1 0.00 0.00 0.03 0.07 -0.02 -0.03 -0.02 -0.03 0.09 9 6 -0.01 0.01 0.01 -0.05 0.12 0.06 -0.01 -0.01 0.04 10 1 -0.02 0.00 0.04 -0.06 0.12 0.25 0.01 0.00 0.05 11 1 -0.02 0.04 0.01 -0.14 0.27 0.02 -0.01 0.00 0.03 12 6 0.01 -0.02 0.00 0.03 0.03 0.02 -0.04 0.00 0.01 13 1 0.03 -0.01 0.00 0.28 0.13 0.34 -0.01 0.01 0.12 14 1 0.01 -0.03 0.00 -0.29 0.17 -0.10 -0.17 0.06 -0.04 15 1 0.01 -0.03 0.00 0.20 -0.31 -0.22 0.03 -0.06 -0.10 16 6 0.00 0.01 -0.03 0.11 -0.07 -0.05 -0.03 0.00 -0.02 17 1 0.14 -0.04 0.00 0.18 -0.13 -0.05 -0.55 0.09 -0.16 18 1 -0.10 0.04 0.07 0.12 -0.14 -0.04 0.31 0.02 -0.40 19 1 -0.04 0.03 -0.19 0.16 0.05 -0.09 0.08 -0.09 0.47 20 8 0.01 0.00 0.00 0.01 -0.07 -0.04 0.04 -0.01 0.00 7 8 9 A A A Frequencies -- 294.6615 346.2797 352.2542 Red. masses -- 2.5045 2.3267 3.8338 Frc consts -- 0.1281 0.1644 0.2803 IR Inten -- 2.3593 0.8248 2.1895 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.05 -0.30 0.23 0.06 0.25 -0.13 0.33 2 6 -0.09 0.00 0.08 -0.04 0.18 0.04 0.07 -0.09 0.14 3 1 -0.18 0.06 0.09 0.03 0.13 0.03 -0.04 -0.19 0.09 4 1 -0.06 -0.04 0.19 0.10 0.39 0.05 0.01 -0.17 0.13 5 6 -0.03 -0.01 0.03 0.03 -0.01 0.02 0.09 0.17 0.05 6 6 0.00 0.00 0.03 0.04 -0.05 0.07 0.01 0.08 0.04 7 1 -0.10 -0.03 0.00 0.04 -0.17 0.04 0.08 0.18 0.08 8 1 0.05 -0.02 0.09 0.01 -0.03 0.20 -0.11 0.12 -0.06 9 6 0.11 0.01 -0.10 0.08 -0.03 0.03 -0.02 -0.07 0.08 10 1 0.11 0.01 -0.26 0.09 -0.03 -0.01 -0.03 -0.07 -0.01 11 1 0.19 -0.14 -0.05 0.14 -0.04 0.04 0.04 -0.09 0.09 12 6 0.16 0.06 0.04 0.04 -0.01 -0.01 -0.15 -0.03 -0.03 13 1 0.12 0.04 -0.10 -0.02 -0.03 -0.04 -0.26 -0.08 -0.07 14 1 0.43 0.04 0.12 0.05 -0.03 0.00 -0.25 -0.08 -0.05 15 1 0.01 0.12 0.27 0.04 0.06 -0.01 -0.08 0.12 -0.14 16 6 0.06 -0.03 -0.06 -0.16 0.04 -0.10 0.11 0.17 -0.07 17 1 -0.19 -0.08 -0.16 -0.05 -0.08 -0.11 0.06 0.14 -0.10 18 1 0.28 -0.06 -0.29 -0.33 0.29 -0.01 0.15 0.22 -0.13 19 1 0.18 0.04 0.18 -0.30 -0.05 -0.37 0.14 0.23 -0.06 20 8 -0.20 -0.01 -0.03 0.04 -0.13 -0.03 -0.08 -0.19 -0.16 10 11 12 A A A Frequencies -- 402.6698 430.8344 531.2544 Red. masses -- 2.1023 2.2257 2.8291 Frc consts -- 0.2008 0.2434 0.4704 IR Inten -- 1.4212 0.3941 2.4183 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.06 -0.20 0.15 -0.05 -0.03 0.15 0.05 0.14 2 6 0.08 0.05 -0.05 0.06 -0.03 -0.05 0.19 0.04 0.14 3 1 0.31 0.14 0.03 0.21 -0.08 -0.04 0.17 0.05 0.14 4 1 0.03 0.06 -0.17 -0.05 -0.07 -0.24 0.23 0.07 0.19 5 6 -0.03 -0.05 0.14 -0.04 0.08 0.05 0.15 -0.04 0.05 6 6 -0.02 0.10 -0.02 -0.15 -0.03 0.04 0.01 -0.11 -0.14 7 1 -0.05 0.47 0.07 -0.29 -0.37 -0.06 -0.10 -0.10 -0.15 8 1 0.06 0.08 -0.38 -0.20 -0.02 0.45 0.01 -0.11 -0.09 9 6 -0.03 0.00 -0.01 -0.10 0.08 -0.10 -0.10 0.05 -0.09 10 1 -0.05 -0.01 -0.06 -0.12 0.07 -0.10 -0.05 0.07 0.27 11 1 0.00 -0.03 0.00 -0.07 0.06 -0.09 -0.33 0.27 -0.18 12 6 -0.04 0.00 -0.01 0.07 0.01 0.03 0.00 0.00 0.01 13 1 -0.05 -0.01 -0.03 0.23 0.08 0.02 0.10 0.05 0.11 14 1 -0.04 -0.01 -0.01 0.24 0.02 0.08 0.06 0.08 0.01 15 1 -0.03 0.03 -0.02 -0.04 -0.18 0.21 -0.05 -0.18 0.10 16 6 0.04 -0.07 -0.12 0.03 0.07 -0.02 -0.05 -0.01 0.00 17 1 0.01 -0.36 -0.23 0.03 0.00 -0.04 -0.15 0.02 -0.02 18 1 0.10 0.07 -0.24 0.05 0.07 -0.05 -0.14 0.26 0.01 19 1 0.09 0.09 -0.22 0.06 0.16 -0.04 -0.21 -0.25 -0.05 20 8 -0.03 -0.06 0.14 0.09 -0.11 0.03 -0.13 0.04 -0.02 13 14 15 A A A Frequencies -- 716.0682 812.1373 859.5942 Red. masses -- 2.1928 1.4510 1.7495 Frc consts -- 0.6625 0.5639 0.7616 IR Inten -- 1.5751 4.8608 1.3775 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.04 0.10 0.08 0.01 0.07 -0.07 -0.01 -0.06 2 6 0.11 0.03 0.06 0.05 0.02 0.03 -0.02 -0.02 0.00 3 1 -0.01 0.02 0.04 0.00 -0.01 0.01 0.09 0.06 0.05 4 1 0.19 0.07 0.18 0.04 0.00 0.04 0.01 0.03 -0.02 5 6 0.03 -0.01 -0.07 -0.03 0.04 -0.03 0.04 -0.02 0.03 6 6 -0.05 0.13 0.10 -0.03 0.09 0.04 -0.14 -0.09 0.12 7 1 -0.02 0.01 0.08 -0.10 -0.06 -0.01 -0.09 0.49 0.27 8 1 -0.03 0.13 0.21 -0.13 0.12 0.17 -0.11 -0.10 -0.46 9 6 -0.08 0.07 0.01 0.05 -0.06 -0.04 -0.02 -0.02 0.02 10 1 -0.10 0.07 -0.51 -0.17 -0.18 0.37 -0.01 -0.02 0.06 11 1 0.15 -0.37 0.14 0.02 0.40 -0.12 0.19 0.12 0.04 12 6 -0.03 -0.01 0.01 0.02 -0.03 -0.01 0.05 0.05 -0.05 13 1 0.18 0.08 -0.17 -0.34 -0.20 0.26 0.06 0.06 0.07 14 1 -0.05 -0.26 0.05 0.12 0.38 -0.07 0.20 0.19 -0.03 15 1 -0.02 -0.14 -0.01 -0.06 0.19 0.09 -0.04 -0.02 0.10 16 6 -0.03 -0.17 -0.01 -0.03 -0.10 -0.01 0.03 0.00 -0.03 17 1 -0.02 -0.10 0.02 0.02 -0.15 -0.01 -0.03 0.30 0.06 18 1 -0.05 -0.22 0.02 0.01 -0.21 -0.02 -0.09 0.04 0.10 19 1 -0.05 -0.23 0.01 0.04 0.00 0.01 -0.09 -0.26 0.07 20 8 0.02 0.03 -0.08 0.02 0.01 -0.03 0.04 0.02 -0.08 16 17 18 A A A Frequencies -- 881.5482 908.6177 941.7142 Red. masses -- 2.6459 2.4069 1.4584 Frc consts -- 1.2115 1.1708 0.7620 IR Inten -- 0.0670 3.5938 0.7977 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.02 -0.12 0.08 -0.05 -0.13 -0.19 0.01 -0.28 2 6 -0.12 -0.06 -0.10 -0.13 -0.01 0.02 0.01 -0.05 0.10 3 1 -0.18 0.02 -0.08 0.41 0.04 0.14 0.48 0.21 0.27 4 1 0.03 0.06 0.08 -0.32 -0.07 -0.34 0.03 0.15 -0.13 5 6 0.15 -0.06 0.07 0.07 0.04 0.19 -0.07 -0.03 0.02 6 6 0.11 0.10 0.11 -0.01 0.01 -0.06 0.06 -0.01 0.01 7 1 -0.01 0.04 0.08 -0.11 -0.09 -0.10 0.08 -0.01 0.01 8 1 0.21 0.07 0.20 -0.08 0.03 0.12 0.13 -0.03 0.01 9 6 -0.03 0.07 -0.13 0.01 -0.01 0.03 0.02 0.03 -0.03 10 1 -0.10 0.03 -0.04 0.03 0.00 0.02 0.06 0.06 -0.02 11 1 0.08 0.22 -0.13 -0.13 -0.09 0.01 0.07 0.05 -0.02 12 6 -0.12 -0.11 0.00 0.03 0.02 0.02 -0.05 -0.04 0.00 13 1 -0.06 -0.08 0.19 0.00 0.01 -0.09 0.02 -0.01 0.05 14 1 0.15 0.12 0.03 -0.13 -0.12 0.01 0.04 -0.01 0.02 15 1 -0.30 -0.32 0.29 0.13 0.12 -0.14 -0.11 -0.15 0.11 16 6 0.06 0.03 0.03 -0.01 -0.10 0.07 -0.06 0.04 -0.04 17 1 -0.08 -0.03 -0.04 -0.09 -0.44 -0.08 0.16 0.19 0.08 18 1 0.00 0.34 -0.01 0.03 0.18 -0.07 0.02 -0.41 0.03 19 1 -0.08 -0.17 -0.05 -0.04 -0.06 -0.11 0.14 0.29 0.14 20 8 0.00 0.01 -0.01 0.04 0.07 -0.16 0.01 0.02 -0.05 19 20 21 A A A Frequencies -- 961.8437 990.4249 1065.2721 Red. masses -- 1.3977 1.5950 2.1878 Frc consts -- 0.7619 0.9218 1.4628 IR Inten -- 2.0681 4.1490 4.0738 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.00 0.23 0.33 -0.01 0.08 0.21 0.01 0.13 2 6 0.02 0.07 0.01 -0.06 0.07 0.03 0.04 0.05 0.03 3 1 -0.11 -0.14 -0.09 0.16 -0.08 0.02 0.01 -0.09 -0.02 4 1 -0.13 -0.15 -0.03 -0.36 -0.15 -0.34 -0.06 -0.09 -0.01 5 6 -0.07 0.04 0.00 0.00 0.10 -0.01 -0.10 -0.12 -0.03 6 6 0.05 -0.08 0.04 0.04 -0.01 -0.03 -0.09 -0.03 0.00 7 1 0.26 0.10 0.11 0.06 -0.02 -0.03 -0.35 0.13 0.00 8 1 0.03 -0.07 -0.22 0.08 -0.02 0.03 0.36 -0.17 -0.06 9 6 0.00 0.01 -0.01 0.04 0.04 -0.01 0.10 0.14 -0.04 10 1 0.17 0.09 0.00 0.08 0.06 -0.03 -0.01 0.08 -0.15 11 1 0.15 0.08 0.01 0.10 0.05 0.00 0.21 0.07 0.00 12 6 -0.06 0.00 -0.04 -0.05 -0.04 0.01 -0.01 -0.12 0.10 13 1 0.18 0.10 0.05 -0.01 -0.03 0.03 -0.34 -0.27 0.06 14 1 0.19 0.05 0.02 0.00 -0.05 0.03 -0.27 -0.11 0.03 15 1 -0.20 -0.30 0.20 -0.07 -0.11 0.06 0.09 0.20 -0.10 16 6 -0.05 -0.02 0.06 0.04 -0.09 -0.09 0.04 0.06 0.04 17 1 -0.02 -0.41 -0.07 -0.03 0.41 0.08 -0.08 -0.04 -0.05 18 1 0.09 0.02 -0.10 -0.16 -0.09 0.14 0.02 0.27 -0.02 19 1 0.05 0.24 -0.10 -0.12 -0.46 0.09 -0.04 0.00 -0.07 20 8 0.02 0.01 -0.04 -0.02 -0.03 0.06 0.02 0.02 -0.05 22 23 24 A A A Frequencies -- 1066.3634 1112.4860 1148.8519 Red. masses -- 1.5554 1.7786 1.9863 Frc consts -- 1.0421 1.2969 1.5446 IR Inten -- 0.3159 0.7763 4.1427 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.01 0.09 0.23 0.01 0.21 -0.07 0.00 0.09 2 6 0.02 -0.02 -0.07 -0.02 0.07 -0.03 -0.01 -0.01 -0.07 3 1 -0.25 0.02 -0.11 -0.12 -0.11 -0.11 -0.17 0.02 -0.09 4 1 0.17 0.04 0.19 -0.11 -0.12 0.01 0.09 0.01 0.13 5 6 0.03 0.07 0.07 0.02 -0.02 0.07 0.10 0.08 0.11 6 6 -0.04 -0.02 -0.01 0.10 -0.04 0.11 -0.03 -0.08 -0.10 7 1 -0.39 0.16 -0.02 -0.06 0.16 0.14 0.16 -0.06 -0.06 8 1 -0.16 0.02 -0.05 0.33 -0.10 -0.02 -0.05 -0.07 -0.08 9 6 0.12 0.01 -0.04 -0.11 -0.02 -0.10 -0.04 0.13 0.08 10 1 0.40 0.15 0.21 -0.24 -0.09 0.02 -0.19 0.05 -0.34 11 1 -0.11 0.11 -0.11 -0.41 -0.12 -0.15 0.40 -0.06 0.20 12 6 -0.07 -0.01 0.07 0.06 0.02 0.03 0.04 -0.08 -0.02 13 1 0.13 0.08 -0.13 -0.10 -0.05 -0.09 -0.26 -0.21 0.20 14 1 -0.16 -0.32 0.11 -0.16 -0.03 -0.02 0.04 0.24 -0.08 15 1 0.01 -0.17 -0.04 0.17 0.22 -0.16 -0.03 0.19 0.07 16 6 -0.05 -0.04 -0.03 -0.05 0.01 -0.05 -0.07 -0.03 -0.03 17 1 0.08 0.05 0.04 0.12 0.13 0.06 0.13 -0.01 0.05 18 1 -0.02 -0.28 0.02 -0.02 -0.33 0.03 0.00 -0.31 -0.01 19 1 0.06 0.08 0.08 0.08 0.14 0.12 0.10 0.18 0.10 20 8 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1185.3199 1237.2390 1284.0493 Red. masses -- 2.2726 2.2417 1.3812 Frc consts -- 1.8813 2.0218 1.3417 IR Inten -- 1.7991 18.6079 4.3961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.01 -0.22 0.12 -0.01 -0.19 0.05 0.00 0.16 2 6 0.02 -0.09 0.02 -0.06 0.03 0.05 0.01 0.01 -0.04 3 1 0.03 0.19 0.11 0.14 -0.14 0.02 0.01 -0.01 -0.03 4 1 0.17 0.19 0.00 -0.27 -0.08 -0.27 0.07 -0.05 0.18 5 6 -0.06 0.22 -0.07 0.22 -0.07 -0.14 -0.05 -0.06 0.10 6 6 0.04 -0.10 0.07 -0.07 0.00 0.05 -0.03 0.03 -0.03 7 1 0.39 0.10 0.16 0.17 0.03 0.10 0.57 -0.23 0.00 8 1 -0.04 -0.06 -0.22 -0.46 0.12 -0.14 -0.11 0.05 -0.01 9 6 -0.04 0.05 -0.12 0.02 0.03 -0.06 -0.01 -0.04 -0.06 10 1 -0.04 0.05 -0.03 -0.02 0.01 0.01 -0.18 -0.13 0.03 11 1 -0.05 0.07 -0.13 0.16 0.20 -0.07 0.41 0.36 -0.04 12 6 0.04 -0.03 0.08 0.00 0.00 0.07 -0.02 0.04 0.07 13 1 -0.17 -0.12 -0.09 -0.04 -0.02 -0.10 0.07 0.08 -0.17 14 1 -0.25 -0.10 0.01 -0.17 -0.15 0.05 -0.12 -0.18 0.08 15 1 0.16 0.18 -0.14 0.10 0.05 -0.09 0.11 -0.03 -0.13 16 6 0.03 -0.07 0.05 -0.08 0.03 0.03 0.02 0.01 -0.03 17 1 -0.15 -0.19 -0.05 0.16 -0.16 0.02 0.00 0.11 0.00 18 1 0.00 0.20 -0.02 0.13 -0.16 -0.13 -0.07 -0.01 0.08 19 1 -0.07 -0.13 -0.13 0.08 0.30 -0.01 -0.01 -0.09 0.07 20 8 0.00 -0.01 0.03 -0.03 -0.02 0.06 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1323.8282 1374.6693 1380.6224 Red. masses -- 1.1954 1.3917 1.2531 Frc consts -- 1.2343 1.5495 1.4073 IR Inten -- 5.5826 5.7473 4.1121 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 0.06 0.22 -0.07 0.13 -0.24 0.07 -0.24 2 6 0.00 0.02 -0.01 -0.06 -0.02 -0.04 0.06 0.01 0.05 3 1 0.06 -0.05 -0.01 0.28 0.08 0.07 -0.33 -0.11 -0.08 4 1 0.01 -0.06 0.10 0.16 0.14 0.22 -0.16 -0.09 -0.27 5 6 -0.04 -0.06 0.03 0.06 0.03 -0.03 0.01 0.01 0.02 6 6 0.00 0.02 0.02 -0.14 0.05 0.00 -0.02 0.03 -0.01 7 1 0.33 -0.06 0.06 0.33 -0.10 0.04 -0.02 -0.02 -0.02 8 1 -0.47 0.16 -0.02 0.63 -0.18 0.03 0.25 -0.05 0.07 9 6 -0.02 0.04 -0.02 0.01 -0.03 -0.01 -0.09 -0.05 -0.01 10 1 0.50 0.32 0.00 0.27 0.11 0.11 0.38 0.20 0.06 11 1 -0.32 -0.18 -0.04 -0.15 -0.07 -0.03 0.27 0.12 0.04 12 6 0.04 -0.06 -0.02 -0.01 -0.02 0.00 0.01 -0.02 0.02 13 1 -0.15 -0.14 0.09 0.06 0.01 -0.01 0.06 0.01 -0.08 14 1 -0.02 0.13 -0.07 0.09 0.09 -0.01 0.01 0.13 -0.02 15 1 -0.01 0.11 0.04 0.02 0.06 -0.05 0.07 0.14 -0.08 16 6 0.02 0.02 -0.02 -0.02 0.00 0.01 0.01 0.06 -0.01 17 1 -0.01 0.06 -0.01 0.07 -0.07 0.01 0.03 -0.23 -0.10 18 1 -0.05 0.01 0.06 0.06 -0.05 -0.06 0.03 -0.26 0.06 19 1 -0.01 -0.07 0.05 -0.02 0.00 0.00 -0.14 -0.24 0.06 20 8 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1386.9518 1412.5909 1423.6899 Red. masses -- 1.3691 1.2533 1.2568 Frc consts -- 1.5518 1.4734 1.5009 IR Inten -- 0.8762 2.5545 5.8553 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.04 -0.12 0.22 -0.06 0.19 0.01 0.00 -0.02 2 6 0.04 0.01 0.02 -0.06 -0.01 -0.04 0.00 0.00 0.00 3 1 -0.16 -0.08 -0.05 0.33 0.10 0.08 -0.02 0.00 0.00 4 1 -0.08 -0.09 -0.10 0.15 0.09 0.25 0.00 0.02 -0.02 5 6 0.01 0.00 0.03 -0.01 0.01 -0.03 0.01 0.00 0.00 6 6 -0.06 -0.01 0.01 0.07 -0.02 0.01 -0.02 0.02 0.00 7 1 0.29 -0.10 0.04 -0.28 0.03 -0.04 0.01 -0.07 -0.02 8 1 0.02 -0.04 -0.11 -0.19 0.06 -0.06 0.15 -0.03 -0.02 9 6 0.12 0.06 0.00 -0.03 0.00 0.00 -0.03 -0.03 0.00 10 1 -0.37 -0.21 0.01 -0.03 0.00 -0.03 0.13 0.06 0.04 11 1 -0.42 -0.22 -0.06 0.15 0.05 0.03 0.09 0.03 0.02 12 6 -0.03 0.01 -0.03 0.01 0.00 0.01 0.10 0.09 -0.05 13 1 -0.01 0.01 0.10 0.00 0.00 -0.02 -0.48 -0.19 0.18 14 1 0.05 -0.10 0.02 -0.05 0.00 -0.01 -0.36 -0.42 -0.04 15 1 -0.08 -0.12 0.06 0.00 0.02 0.02 -0.17 -0.38 0.37 16 6 0.01 0.07 -0.01 0.02 0.10 0.00 0.00 0.00 0.00 17 1 0.01 -0.29 -0.13 -0.01 -0.39 -0.18 -0.03 -0.04 -0.03 18 1 0.00 -0.29 0.11 0.04 -0.36 0.11 -0.03 -0.02 0.04 19 1 -0.14 -0.28 0.10 -0.22 -0.36 0.05 0.02 0.02 0.02 20 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1471.3692 1483.4972 1487.4954 Red. masses -- 1.0587 1.0757 1.0514 Frc consts -- 1.3505 1.3948 1.3707 IR Inten -- 0.5925 1.4247 5.3710 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 0.39 0.01 -0.02 0.29 -0.21 0.04 0.22 2 6 0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.02 0.00 -0.02 3 1 -0.19 0.50 0.13 -0.12 0.35 0.09 0.07 0.14 0.05 4 1 -0.07 0.09 -0.35 -0.05 0.06 -0.22 -0.12 -0.21 -0.01 5 6 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.02 -0.01 0.01 6 6 0.01 0.03 0.03 -0.01 -0.03 -0.05 0.00 0.02 0.01 7 1 -0.07 -0.29 -0.07 0.20 0.51 0.14 -0.03 -0.19 -0.05 8 1 -0.01 0.02 -0.31 -0.06 0.00 0.55 0.02 0.01 -0.18 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 10 1 0.02 0.01 -0.03 0.00 -0.01 -0.05 -0.03 -0.01 0.20 11 1 -0.03 0.02 -0.01 -0.04 0.05 -0.02 0.07 -0.19 0.05 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 13 1 0.04 0.01 0.01 -0.07 -0.02 0.04 0.00 0.00 -0.19 14 1 -0.04 0.00 -0.01 0.05 -0.06 0.02 -0.12 0.17 -0.06 15 1 -0.03 0.06 0.04 0.02 -0.06 -0.03 -0.05 -0.07 0.09 16 6 -0.02 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.04 17 1 0.31 -0.06 0.08 -0.05 0.02 -0.01 -0.33 0.23 0.00 18 1 0.06 0.16 -0.14 0.10 -0.12 -0.05 0.17 -0.30 -0.05 19 1 -0.01 -0.10 0.20 -0.08 -0.04 -0.15 -0.12 0.08 -0.51 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 -- 1492.6044 1503.8639 1508.4072 Red. masses -- 1.0499 1.0548 1.0467 Frc consts -- 1.3781 1.4055 1.4031 IR Inten -- 4.0723 2.7640 6.5491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.08 0.03 0.21 -0.04 -0.14 -0.19 0.04 0.11 2 6 0.02 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 3 1 0.23 -0.14 -0.02 -0.11 -0.05 -0.03 0.14 0.02 0.02 4 1 -0.10 -0.34 0.23 0.10 0.22 -0.05 -0.08 -0.21 0.08 5 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 6 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 7 1 0.02 0.10 0.02 0.06 0.12 0.03 -0.04 0.02 0.00 8 1 0.01 -0.01 0.11 -0.05 0.01 0.13 0.00 0.00 0.01 9 6 0.01 -0.01 0.00 0.01 0.03 -0.04 -0.02 0.02 -0.01 10 1 -0.01 -0.02 -0.06 -0.10 -0.05 0.45 0.01 0.03 0.21 11 1 -0.02 0.07 -0.02 0.20 -0.40 0.10 0.10 -0.22 0.07 12 6 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.03 0.02 13 1 0.09 0.04 0.06 0.07 0.03 -0.31 -0.37 -0.15 -0.16 14 1 -0.17 -0.05 -0.04 -0.28 0.25 -0.13 0.37 0.08 0.10 15 1 -0.10 0.11 0.16 -0.12 -0.06 0.21 0.23 -0.42 -0.33 16 6 -0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.42 0.06 0.17 0.18 -0.02 0.04 0.16 -0.08 0.02 18 1 0.29 0.10 -0.37 0.02 0.10 -0.07 -0.03 0.12 -0.02 19 1 -0.16 -0.23 0.00 -0.01 -0.07 0.12 0.03 -0.04 0.17 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 -- 1513.2569 1521.0355 3040.1303 Red. masses -- 1.0706 1.0583 1.0628 Frc consts -- 1.4445 1.4426 5.7874 IR Inten -- 9.1824 14.9237 21.6939 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.02 0.08 0.28 -0.06 -0.22 -0.01 -0.04 0.00 2 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 3 1 0.05 0.05 0.02 -0.17 -0.11 -0.06 0.01 0.02 -0.06 4 1 -0.05 -0.09 0.01 0.15 0.30 -0.05 -0.03 0.02 0.02 5 6 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 -0.07 7 1 0.00 0.02 0.00 -0.01 -0.10 -0.03 -0.13 -0.22 0.80 8 1 -0.01 0.01 0.02 -0.06 0.02 -0.10 0.13 0.45 -0.02 9 6 -0.03 0.02 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.01 10 1 -0.01 0.01 0.42 0.01 0.02 0.02 0.02 -0.05 0.00 11 1 0.25 -0.32 0.08 0.02 -0.03 0.01 0.03 -0.03 -0.16 12 6 -0.02 0.00 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 13 1 0.16 0.07 0.51 -0.15 -0.06 0.18 -0.02 0.04 0.00 14 1 0.11 -0.39 0.10 0.24 -0.16 0.10 0.01 -0.01 -0.03 15 1 -0.01 0.35 -0.06 0.12 -0.06 -0.19 0.03 0.00 0.02 16 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 -0.01 0.00 17 1 -0.06 -0.02 -0.03 0.14 0.20 0.14 0.03 0.03 -0.10 18 1 -0.06 0.02 0.06 0.34 -0.12 -0.32 0.05 0.01 0.04 19 1 0.04 0.05 0.03 -0.21 -0.17 -0.30 -0.07 0.04 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 -- 3047.7186 3049.6855 3054.1783 Red. masses -- 1.0386 1.0618 1.0355 Frc consts -- 5.6841 5.8186 5.6910 IR Inten -- 23.5115 18.5250 20.9602 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.12 0.00 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 0.00 0.00 0.00 0.00 0.03 0.05 -0.14 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.06 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 1 0.00 -0.01 0.03 0.00 0.00 0.01 -0.02 -0.03 0.10 8 1 0.00 0.01 0.00 0.05 0.17 -0.01 0.02 0.07 0.00 9 6 0.00 0.00 0.01 -0.01 0.03 -0.06 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.27 -0.51 -0.03 0.03 -0.06 0.00 11 1 0.03 -0.02 -0.13 -0.17 0.15 0.74 -0.01 0.01 0.03 12 6 0.04 0.02 -0.03 0.01 0.00 0.01 0.01 0.00 0.00 13 1 0.20 -0.40 -0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 14 1 -0.17 0.15 0.66 0.00 0.00 0.02 -0.02 0.02 0.07 15 1 -0.44 -0.02 -0.30 -0.12 0.00 -0.08 -0.05 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 17 1 0.02 0.02 -0.06 0.02 0.02 -0.06 -0.18 -0.20 0.57 18 1 0.04 0.01 0.04 0.04 0.01 0.03 -0.35 -0.09 -0.33 19 1 -0.04 0.02 0.01 -0.04 0.02 0.01 0.44 -0.24 -0.15 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 -- 3059.9809 3084.2534 3096.4473 Red. masses -- 1.0332 1.1015 1.0984 Frc consts -- 5.6997 6.1737 6.2052 IR Inten -- 16.6020 13.1377 26.1302 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.52 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 2 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.13 -0.21 0.59 0.00 0.00 0.00 -0.01 -0.01 0.03 4 1 0.40 -0.25 -0.19 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 0.02 -0.02 -0.03 -0.07 0.03 7 1 -0.02 -0.02 0.09 -0.04 -0.07 0.27 0.06 0.09 -0.39 8 1 0.02 0.06 0.00 -0.06 -0.19 0.00 0.24 0.80 -0.01 9 6 0.00 0.00 0.00 0.04 -0.06 -0.04 0.01 -0.02 0.00 10 1 0.02 -0.04 0.00 -0.33 0.62 0.01 -0.16 0.29 0.01 11 1 0.00 0.00 -0.02 -0.11 0.09 0.52 -0.01 0.00 0.05 12 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.10 -0.21 0.00 0.05 -0.10 0.00 14 1 0.00 0.00 0.02 0.03 -0.03 -0.14 0.01 -0.01 -0.03 15 1 -0.01 0.00 -0.01 -0.10 0.00 -0.06 0.02 0.00 0.02 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 -0.04 0.12 0.00 0.00 0.01 -0.01 -0.01 0.03 18 1 -0.08 -0.02 -0.08 -0.02 0.00 -0.01 0.01 0.00 0.00 19 1 0.10 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3115.2776 3131.7213 3135.1104 Red. masses -- 1.1012 1.1012 1.1024 Frc consts -- 6.2967 6.3634 6.3841 IR Inten -- 35.1272 48.3270 13.1783 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 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 0.00 0.00 0.00 0.00 -0.02 -0.03 0.08 4 1 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.05 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 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.03 8 1 0.00 0.01 0.00 0.01 0.04 0.00 0.01 0.02 0.00 9 6 -0.01 0.01 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 0.06 -0.11 0.00 -0.09 0.18 0.00 -0.01 0.02 0.00 11 1 0.05 -0.04 -0.20 -0.02 0.01 0.08 0.00 0.00 0.00 12 6 0.03 0.03 0.08 0.06 -0.06 0.00 0.01 -0.01 0.00 13 1 0.08 -0.15 0.02 -0.34 0.74 0.02 -0.03 0.08 0.00 14 1 0.17 -0.14 -0.61 -0.04 0.03 0.19 0.00 0.00 0.01 15 1 -0.58 -0.02 -0.37 -0.36 -0.03 -0.24 -0.04 0.00 -0.03 16 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 0.09 17 1 0.00 0.00 0.01 -0.01 -0.02 0.04 0.21 0.24 -0.66 18 1 0.01 0.00 0.01 -0.07 -0.02 -0.07 -0.30 -0.08 -0.25 19 1 0.00 0.00 0.00 -0.17 0.10 0.06 0.44 -0.24 -0.13 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 -- 3143.0961 3145.7094 3157.1099 Red. masses -- 1.1025 1.1024 1.1044 Frc consts -- 6.4173 6.4274 6.4858 IR Inten -- 11.1552 18.5168 21.5959 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 0.00 -0.09 -0.52 -0.02 0.13 0.63 0.00 2 6 -0.01 0.00 0.01 0.04 0.05 -0.07 0.04 -0.08 -0.03 3 1 0.02 0.04 -0.12 -0.13 -0.23 0.67 0.00 -0.04 0.05 4 1 0.09 -0.06 -0.04 -0.30 0.20 0.13 -0.59 0.36 0.28 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 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.16 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.07 0.00 0.04 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.08 -0.01 0.03 0.02 0.00 -0.01 0.01 0.00 0.00 17 1 0.04 0.02 -0.06 -0.02 -0.03 0.07 -0.01 -0.01 0.03 18 1 -0.53 -0.16 -0.50 -0.05 -0.02 -0.05 -0.03 -0.01 -0.02 19 1 -0.50 0.28 0.17 -0.14 0.08 0.04 -0.06 0.04 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 -- 428.035371103.033681163.63705 X 0.99970 -0.00418 0.02398 Y 0.00192 0.99562 0.09346 Z -0.02427 -0.09338 0.99533 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20235 0.07852 0.07443 Rotational constants (GHZ): 4.21634 1.63616 1.55095 Zero-point vibrational energy 473796.8 (Joules/Mol) 113.24016 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.50 164.67 283.61 310.52 362.33 (Kelvin) 409.94 423.95 498.22 506.81 579.35 619.87 764.36 1030.26 1168.48 1236.76 1268.35 1307.30 1354.91 1383.88 1425.00 1532.69 1534.26 1600.62 1652.94 1705.41 1780.11 1847.46 1904.69 1977.84 1986.41 1995.51 2032.40 2048.37 2116.97 2134.42 2140.17 2147.52 2163.72 2170.26 2177.24 2188.43 4374.06 4384.98 4387.81 4394.28 4402.62 4437.55 4455.09 4482.18 4505.84 4510.72 4522.21 4525.97 4542.37 Zero-point correction= 0.180460 (Hartree/Particle) Thermal correction to Energy= 0.189464 Thermal correction to Enthalpy= 0.190408 Thermal correction to Gibbs Free Energy= 0.146918 Sum of electronic and zero-point Energies= -311.467655 Sum of electronic and thermal Energies= -311.458651 Sum of electronic and thermal Enthalpies= -311.457707 Sum of electronic and thermal Free Energies= -311.501196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.890 33.093 91.531 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.799 Vibrational 117.113 27.132 22.605 Vibration 1 0.599 1.966 4.025 Vibration 2 0.607 1.937 3.192 Vibration 3 0.637 1.844 2.160 Vibration 4 0.645 1.817 1.994 Vibration 5 0.664 1.760 1.718 Vibration 6 0.683 1.702 1.504 Vibration 7 0.689 1.684 1.447 Vibration 8 0.724 1.583 1.183 Vibration 9 0.729 1.571 1.156 Vibration 10 0.768 1.464 0.953 Vibration 11 0.792 1.403 0.856 Vibration 12 0.886 1.181 0.584 Q Log10(Q) Ln(Q) Total Bot 0.264457D-67 -67.577644 -155.603277 Total V=0 0.267837D+16 15.427871 35.523985 Vib (Bot) 0.124731D-80 -80.904024 -186.288400 Vib (Bot) 1 0.275844D+01 0.440664 1.014666 Vib (Bot) 2 0.178783D+01 0.252327 0.581004 Vib (Bot) 3 0.101267D+01 0.005468 0.012591 Vib (Bot) 4 0.918114D+00 -0.037103 -0.085434 Vib (Bot) 5 0.774334D+00 -0.111072 -0.255753 Vib (Bot) 6 0.673015D+00 -0.171975 -0.395988 Vib (Bot) 7 0.647334D+00 -0.188872 -0.434893 Vib (Bot) 8 0.534087D+00 -0.272388 -0.627197 Vib (Bot) 9 0.523000D+00 -0.281498 -0.648173 Vib (Bot) 10 0.441770D+00 -0.354804 -0.816966 Vib (Bot) 11 0.404158D+00 -0.393449 -0.905949 Vib (Bot) 12 0.300688D+00 -0.521883 -1.201681 Vib (V=0) 0.126326D+03 2.101491 4.838862 Vib (V=0) 1 0.330339D+01 0.518960 1.194949 Vib (V=0) 2 0.235643D+01 0.372255 0.857149 Vib (V=0) 3 0.162938D+01 0.212023 0.488200 Vib (V=0) 4 0.154543D+01 0.189051 0.435305 Vib (V=0) 5 0.142173D+01 0.152818 0.351877 Vib (V=0) 6 0.133842D+01 0.126593 0.291490 Vib (V=0) 7 0.131795D+01 0.119899 0.276077 Vib (V=0) 8 0.123161D+01 0.090472 0.208320 Vib (V=0) 9 0.122355D+01 0.087623 0.201759 Vib (V=0) 10 0.116720D+01 0.067147 0.154611 Vib (V=0) 11 0.114292D+01 0.058015 0.133585 Vib (V=0) 12 0.108345D+01 0.034809 0.080150 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.265332D+06 5.423789 12.488737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001126 -0.000001888 0.000001353 2 6 -0.000026072 0.000001078 -0.000020038 3 1 0.000005009 0.000000846 -0.000004407 4 1 0.000002177 0.000002310 0.000002824 5 6 0.000017950 -0.000009542 0.000036592 6 6 -0.000007537 -0.000000816 -0.000018411 7 1 0.000003638 0.000002292 -0.000004846 8 1 -0.000000039 -0.000000437 -0.000001752 9 6 0.000004174 -0.000005657 0.000016382 10 1 -0.000003467 -0.000005822 0.000001919 11 1 -0.000002216 0.000000372 0.000002958 12 6 0.000002072 0.000000951 -0.000006909 13 1 -0.000005012 0.000006399 -0.000000123 14 1 0.000002492 -0.000001042 -0.000002066 15 1 0.000002666 -0.000001430 0.000004429 16 6 0.000006553 0.000014260 -0.000007456 17 1 0.000002721 0.000002596 -0.000005110 18 1 0.000003847 0.000000749 0.000001301 19 1 -0.000002933 -0.000003498 0.000000594 20 8 -0.000007146 -0.000001722 0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036592 RMS 0.000008494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024062 RMS 0.000004796 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 --- 0.00150 0.00217 0.00253 0.00315 0.00520 Eigenvalues --- 0.03096 0.03454 0.03810 0.03897 0.03926 Eigenvalues --- 0.04330 0.04465 0.04498 0.04549 0.04614 Eigenvalues --- 0.04652 0.04791 0.06196 0.07371 0.07483 Eigenvalues --- 0.10753 0.11152 0.11644 0.12144 0.12248 Eigenvalues --- 0.12986 0.13748 0.14008 0.14169 0.14873 Eigenvalues --- 0.15900 0.17743 0.18052 0.21360 0.23336 Eigenvalues --- 0.25659 0.27091 0.27394 0.29410 0.32828 Eigenvalues --- 0.33074 0.33130 0.33662 0.33737 0.33981 Eigenvalues --- 0.34019 0.34230 0.34275 0.34550 0.34640 Eigenvalues --- 0.34798 0.35032 0.35928 0.37816 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037561 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 0.00000 0.00000 0.00001 0.00001 2.05624 R2 2.05943 0.00000 0.00000 0.00001 0.00001 2.05943 R3 2.05572 0.00000 0.00000 0.00000 0.00000 2.05571 R4 2.93331 0.00002 0.00000 0.00015 0.00015 2.93346 R5 2.90974 0.00000 0.00000 0.00000 0.00000 2.90974 R6 2.89737 0.00001 0.00000 0.00006 0.00006 2.89744 R7 2.59039 0.00001 0.00000 -0.00005 -0.00005 2.59034 R8 2.06715 0.00001 0.00000 0.00001 0.00001 2.06716 R9 2.06173 0.00000 0.00000 0.00000 0.00000 2.06173 R10 2.89881 0.00001 0.00000 0.00007 0.00007 2.89887 R11 2.06165 0.00000 0.00000 0.00000 0.00000 2.06166 R12 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R13 2.88305 0.00001 0.00000 0.00003 0.00003 2.88309 R14 2.05863 0.00001 0.00000 0.00003 0.00003 2.05866 R15 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 R16 2.06019 0.00000 0.00000 0.00001 0.00001 2.06021 R17 2.06079 0.00001 0.00000 0.00001 0.00001 2.06080 R18 2.05755 0.00000 0.00000 0.00001 0.00001 2.05756 R19 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 A1 1.90551 0.00000 0.00000 0.00003 0.00003 1.90554 A2 1.90845 0.00000 0.00000 0.00003 0.00003 1.90848 A3 1.93027 0.00000 0.00000 -0.00005 -0.00005 1.93022 A4 1.90718 0.00000 0.00000 0.00008 0.00008 1.90726 A5 1.88371 0.00000 0.00000 -0.00004 -0.00004 1.88367 A6 1.92832 -0.00001 0.00000 -0.00004 -0.00004 1.92828 A7 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90270 A8 1.90574 0.00000 0.00000 -0.00006 -0.00006 1.90568 A9 1.79687 0.00000 0.00000 -0.00003 -0.00003 1.79684 A10 1.98661 -0.00001 0.00000 -0.00008 -0.00008 1.98653 A11 1.94229 0.00000 0.00000 0.00009 0.00009 1.94238 A12 1.91970 0.00000 0.00000 0.00008 0.00008 1.91979 A13 1.90339 0.00001 0.00000 0.00001 0.00001 1.90340 A14 1.85390 0.00001 0.00000 0.00008 0.00008 1.85398 A15 2.01034 -0.00002 0.00000 -0.00015 -0.00015 2.01018 A16 1.86473 0.00000 0.00000 0.00002 0.00002 1.86474 A17 1.91533 0.00000 0.00000 0.00000 0.00000 1.91532 A18 1.91001 0.00000 0.00000 0.00006 0.00006 1.91007 A19 1.89519 0.00000 0.00000 0.00006 0.00006 1.89525 A20 1.90726 0.00000 0.00000 0.00000 0.00000 1.90725 A21 1.99850 -0.00001 0.00000 -0.00014 -0.00014 1.99837 A22 1.84395 0.00000 0.00000 0.00001 0.00001 1.84396 A23 1.88875 0.00001 0.00000 0.00009 0.00009 1.88884 A24 1.92354 0.00000 0.00000 0.00000 0.00000 1.92354 A25 1.95871 0.00000 0.00000 -0.00007 -0.00007 1.95864 A26 1.92949 0.00000 0.00000 0.00001 0.00001 1.92951 A27 1.93781 0.00000 0.00000 0.00003 0.00003 1.93784 A28 1.87604 0.00000 0.00000 -0.00001 -0.00001 1.87603 A29 1.87909 0.00000 0.00000 0.00002 0.00002 1.87911 A30 1.87953 0.00000 0.00000 0.00001 0.00001 1.87954 A31 1.93011 0.00000 0.00000 0.00000 0.00000 1.93010 A32 1.92683 0.00000 0.00000 0.00002 0.00002 1.92684 A33 1.91972 -0.00001 0.00000 -0.00007 -0.00007 1.91965 A34 1.89378 0.00000 0.00000 0.00001 0.00001 1.89379 A35 1.90502 0.00000 0.00000 0.00002 0.00002 1.90505 A36 1.88759 0.00000 0.00000 0.00002 0.00002 1.88762 D1 0.98057 0.00000 0.00000 0.00039 0.00039 0.98096 D2 -3.12245 0.00000 0.00000 0.00024 0.00024 -3.12220 D3 -1.08322 0.00000 0.00000 0.00030 0.00030 -1.08292 D4 -1.10282 0.00000 0.00000 0.00041 0.00041 -1.10241 D5 1.07735 0.00000 0.00000 0.00027 0.00027 1.07762 D6 3.11659 0.00000 0.00000 0.00032 0.00032 3.11691 D7 3.09609 0.00000 0.00000 0.00036 0.00036 3.09645 D8 -1.00693 0.00000 0.00000 0.00022 0.00022 -1.00671 D9 1.03230 0.00000 0.00000 0.00028 0.00028 1.03258 D10 1.01630 0.00000 0.00000 0.00025 0.00025 1.01655 D11 -0.98763 0.00000 0.00000 0.00018 0.00018 -0.98744 D12 -3.10497 0.00000 0.00000 0.00014 0.00014 -3.10482 D13 -1.11577 0.00000 0.00000 0.00039 0.00039 -1.11538 D14 -3.11970 0.00000 0.00000 0.00032 0.00032 -3.11937 D15 1.04615 0.00000 0.00000 0.00028 0.00028 1.04643 D16 2.98633 0.00000 0.00000 0.00026 0.00026 2.98660 D17 0.98241 0.00000 0.00000 0.00020 0.00020 0.98261 D18 -1.13493 0.00000 0.00000 0.00016 0.00016 -1.13477 D19 -1.19651 0.00000 0.00000 0.00037 0.00037 -1.19613 D20 2.99064 0.00000 0.00000 0.00036 0.00036 2.99100 D21 0.90894 0.00000 0.00000 0.00036 0.00036 0.90929 D22 0.93389 0.00000 0.00000 0.00027 0.00027 0.93415 D23 -1.16215 0.00000 0.00000 0.00025 0.00025 -1.16190 D24 3.03933 0.00000 0.00000 0.00025 0.00025 3.03958 D25 3.12697 0.00000 0.00000 0.00039 0.00039 3.12737 D26 1.03094 0.00000 0.00000 0.00038 0.00038 1.03131 D27 -1.05077 0.00000 0.00000 0.00038 0.00038 -1.05039 D28 2.52963 0.00000 0.00000 -0.00062 -0.00062 2.52901 D29 0.52634 0.00000 0.00000 -0.00066 -0.00066 0.52567 D30 -1.64086 0.00000 0.00000 -0.00056 -0.00056 -1.64141 D31 -1.59794 0.00000 0.00000 -0.00072 -0.00072 -1.59866 D32 2.68196 0.00000 0.00000 -0.00076 -0.00076 2.68119 D33 0.51476 0.00000 0.00000 -0.00066 -0.00066 0.51410 D34 0.44301 0.00000 0.00000 -0.00067 -0.00067 0.44234 D35 -1.56028 0.00000 0.00000 -0.00071 -0.00071 -1.56099 D36 2.55571 0.00000 0.00000 -0.00061 -0.00061 2.55510 D37 1.04963 0.00000 0.00000 -0.00053 -0.00053 1.04910 D38 -1.04465 0.00000 0.00000 -0.00048 -0.00048 -1.04514 D39 -3.12959 0.00000 0.00000 -0.00053 -0.00053 -3.13012 D40 -3.11731 0.00000 0.00000 -0.00048 -0.00048 -3.11779 D41 1.07159 0.00000 0.00000 -0.00043 -0.00043 1.07116 D42 -1.01335 0.00000 0.00000 -0.00048 -0.00048 -1.01383 D43 -1.10887 0.00000 0.00000 -0.00042 -0.00042 -1.10929 D44 3.08003 0.00000 0.00000 -0.00038 -0.00038 3.07965 D45 0.99509 0.00000 0.00000 -0.00042 -0.00042 0.99467 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.385362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5398 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5332 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3708 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.091 -DE/DX = 0.0 ! ! R10 R(6,9) 1.534 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5256 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0916 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0905 -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) 109.1777 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3464 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5966 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2736 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.9289 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4847 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.017 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.1908 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.953 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.8242 -DE/DX = 0.0 ! ! A11 A(6,5,20) 111.2849 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.9909 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.0562 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.2208 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1838 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8409 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7402 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4356 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.5862 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.2777 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.5058 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6508 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.2175 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2108 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2256 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5518 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0286 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.489 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6637 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.6892 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.587 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.399 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9917 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.5058 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.1498 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.1511 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.1824 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9032 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.0636 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.1867 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.7277 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 178.5673 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.3928 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.6928 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 59.1467 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.2295 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.5868 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.9015 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -63.9292 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -178.7455 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 59.9399 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 171.1044 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 56.288 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -65.0266 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.5549 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.3511 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.0781 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 53.5079 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -66.5862 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 174.1409 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 179.1624 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.0683 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.2046 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 144.9372 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 30.157 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) -94.0141 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -91.5551 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 153.6647 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) 29.4937 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 25.3827 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) -89.3975 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 146.4314 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 60.1396 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -59.8542 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -179.3125 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -178.6086 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.3976 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.0608 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.5334 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 176.4728 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 10:29:23 2018.