Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389494/Gau-19906.inp" -scrdir="/scratch/9389494/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19911. 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-Conf03-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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.97142 -1.8062 -0.3615 6 -2.12355 -0.72473 -0.30884 1 -2.44959 -0.35444 -1.28739 1 -2.90203 -0.50848 0.42869 6 -0.79202 0.00028 0.07571 6 0.30581 -0.43339 -0.94346 1 -0.05898 -0.18171 -1.94905 1 0.38758 -1.52684 -0.89188 6 1.69446 0.19368 -0.74022 1 1.6285 1.28588 -0.83434 1 2.32936 -0.13852 -1.57408 6 2.37485 -0.17251 0.58337 1 2.49938 -1.25817 0.67761 1 1.78711 0.16178 1.44776 1 3.36724 0.28981 0.65346 6 -1.01586 1.5244 0.11081 1 -1.23176 1.92209 -0.88856 1 -0.13078 2.03743 0.50011 1 -1.85734 1.76269 0.77018 8 -0.50743 -0.50146 1.33059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5641 estimate D2E/DX2 ! ! R5 R(5,6) 1.5595 estimate D2E/DX2 ! ! R6 R(5,16) 1.5409 estimate D2E/DX2 ! ! R7 R(5,20) 1.3811 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5372 estimate D2E/DX2 ! ! R11 R(9,10) 1.0982 estimate D2E/DX2 ! ! R12 R(9,11) 1.0994 estimate D2E/DX2 ! ! R13 R(9,12) 1.5326 estimate D2E/DX2 ! ! R14 R(12,13) 1.0968 estimate D2E/DX2 ! ! R15 R(12,14) 1.0974 estimate D2E/DX2 ! ! R16 R(12,15) 1.097 estimate D2E/DX2 ! ! R17 R(16,17) 1.097 estimate D2E/DX2 ! ! R18 R(16,18) 1.0946 estimate D2E/DX2 ! ! R19 R(16,19) 1.0953 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4258 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0872 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6017 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8738 estimate D2E/DX2 ! ! A5 A(3,2,5) 108.4323 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3908 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.0417 estimate D2E/DX2 ! ! A8 A(2,5,16) 109.9022 estimate D2E/DX2 ! ! A9 A(2,5,20) 103.3212 estimate D2E/DX2 ! ! A10 A(6,5,16) 113.0923 estimate D2E/DX2 ! ! A11 A(6,5,20) 110.348 estimate D2E/DX2 ! ! A12 A(16,5,20) 111.6276 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4973 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3813 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.8554 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.2094 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.1132 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4417 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8834 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.3457 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.6934 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.6755 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.7734 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0526 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1682 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.6961 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.8595 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.1357 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.9953 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8049 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.4943 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.7472 estimate D2E/DX2 ! ! A33 A(5,16,19) 109.9085 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.253 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.5624 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.7671 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.7674 estimate D2E/DX2 ! ! D2 D(1,2,5,16) 178.5899 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -62.165 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.2197 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 58.6027 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 177.8478 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.5934 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -60.5841 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 58.661 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.9533 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -58.1177 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.2487 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -64.9229 estimate D2E/DX2 ! ! D14 D(16,5,6,8) -179.9939 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 57.3725 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 169.2407 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 54.1697 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -68.4639 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.5468 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 172.8466 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 53.8839 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 54.2795 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -66.3271 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 174.7102 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 179.4275 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 58.8209 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -60.1418 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -60.9317 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -175.386 estimate D2E/DX2 ! ! D30 D(5,6,9,12) 63.28 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 60.5036 estimate D2E/DX2 ! ! D32 D(7,6,9,11) -53.9507 estimate D2E/DX2 ! ! D33 D(7,6,9,12) -175.2847 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 177.5287 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 63.0743 estimate D2E/DX2 ! ! D36 D(8,6,9,12) -58.2597 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 58.6563 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -60.955 estimate D2E/DX2 ! ! D39 D(6,9,12,15) 178.7944 estimate D2E/DX2 ! ! D40 D(10,9,12,13) -177.0738 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 63.3149 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -56.9356 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -61.7387 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 178.65 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 58.3995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.971419 -1.806204 -0.361500 2 6 0 -2.123546 -0.724729 -0.308836 3 1 0 -2.449588 -0.354444 -1.287394 4 1 0 -2.902034 -0.508477 0.428689 5 6 0 -0.792017 0.000278 0.075712 6 6 0 0.305807 -0.433388 -0.943461 7 1 0 -0.058977 -0.181706 -1.949052 8 1 0 0.387576 -1.526837 -0.891877 9 6 0 1.694462 0.193684 -0.740220 10 1 0 1.628498 1.285878 -0.834337 11 1 0 2.329356 -0.138522 -1.574076 12 6 0 2.374852 -0.172514 0.583366 13 1 0 2.499379 -1.258166 0.677607 14 1 0 1.787110 0.161777 1.447761 15 1 0 3.367242 0.289805 0.653458 16 6 0 -1.015861 1.524395 0.110812 17 1 0 -1.231764 1.922085 -0.888555 18 1 0 -0.130782 2.037433 0.500107 19 1 0 -1.857338 1.762685 0.770176 20 8 0 -0.507430 -0.501458 1.330594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093391 0.000000 3 H 1.787046 1.095897 0.000000 4 H 1.781723 1.093961 1.781397 0.000000 5 C 2.201254 1.564123 2.175184 2.198999 0.000000 6 C 2.721959 2.527723 2.777899 3.489796 1.559486 7 H 2.969301 2.692142 2.486494 3.720673 2.161050 8 H 2.433969 2.699824 3.095228 3.688155 2.158645 9 C 4.193050 3.950539 4.215803 4.794492 2.624067 10 H 4.769062 4.289117 4.418903 5.033951 2.887880 11 H 4.769504 4.666134 4.792402 5.613856 3.533275 12 C 4.738332 4.619150 5.177650 5.289832 3.211951 13 H 4.622567 4.757001 5.400946 5.458869 3.574807 14 H 4.612257 4.377757 5.069237 4.845185 2.925833 15 H 5.824491 5.666043 6.165831 6.323891 4.209163 16 C 3.497007 2.541973 2.746013 2.791283 1.540867 17 H 3.837319 2.852538 2.612423 3.229948 2.194660 18 H 4.347857 3.500719 3.780621 3.763854 2.183425 19 H 3.745754 2.724401 3.011078 2.523129 2.173308 20 O 2.590137 2.312880 3.263043 2.558830 1.381107 6 7 8 9 10 6 C 0.000000 7 H 1.098920 0.000000 8 H 1.097715 1.768165 0.000000 9 C 1.537169 2.162577 2.165905 0.000000 10 H 2.171933 2.498793 3.074827 1.098224 0.000000 11 H 2.139947 2.417976 2.482604 1.099439 1.751380 12 C 2.584609 3.512371 2.821312 1.532616 2.166526 13 H 2.849540 3.821425 2.644840 2.183115 3.084894 14 H 2.875139 3.881283 3.206871 2.190174 2.548869 15 H 3.527824 4.328320 3.816629 2.179397 2.495782 16 C 2.586738 2.840677 3.505002 3.137021 2.818303 17 H 2.813431 2.631733 3.810162 3.401790 2.930665 18 H 2.894729 3.305770 3.861390 2.875646 2.332518 19 H 3.526824 3.795914 4.315439 4.166335 3.866893 20 O 2.416053 3.325572 2.606111 3.101584 3.527561 11 12 13 14 15 11 H 0.000000 12 C 2.158189 0.000000 13 H 2.520434 1.096827 0.000000 14 H 3.084754 1.097438 1.765418 0.000000 15 H 2.494510 1.097037 1.774819 1.773168 0.000000 16 C 4.098124 3.820961 4.518940 3.391284 4.585877 17 H 4.171045 4.422847 5.146677 4.203648 5.117910 18 H 3.884494 3.342005 4.220216 2.845074 3.913297 19 H 5.161251 4.657395 5.302367 4.037825 5.429478 20 O 4.076296 2.995681 3.168580 2.391343 4.012193 16 17 18 19 20 16 C 0.000000 17 H 1.097044 0.000000 18 H 1.094588 1.775908 0.000000 19 H 1.095275 1.779927 1.769016 0.000000 20 O 2.418770 3.364943 2.697692 2.694933 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.971419 -1.806204 -0.361500 2 6 0 -2.123546 -0.724729 -0.308836 3 1 0 -2.449588 -0.354444 -1.287394 4 1 0 -2.902034 -0.508477 0.428689 5 6 0 -0.792017 0.000278 0.075712 6 6 0 0.305807 -0.433388 -0.943461 7 1 0 -0.058977 -0.181706 -1.949052 8 1 0 0.387576 -1.526837 -0.891877 9 6 0 1.694462 0.193684 -0.740220 10 1 0 1.628498 1.285878 -0.834337 11 1 0 2.329356 -0.138522 -1.574076 12 6 0 2.374852 -0.172514 0.583366 13 1 0 2.499379 -1.258166 0.677607 14 1 0 1.787110 0.161777 1.447761 15 1 0 3.367242 0.289805 0.653458 16 6 0 -1.015861 1.524395 0.110812 17 1 0 -1.231764 1.922085 -0.888555 18 1 0 -0.130782 2.037433 0.500107 19 1 0 -1.857338 1.762685 0.770176 20 8 0 -0.507430 -0.501458 1.330594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9780240 1.7127526 1.6829158 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 329.2923996667 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 = 329.2795622378 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.60D-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) = -311.649902966 A.U. after 20 cycles NFock= 20 Conv=0.68D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28567 -10.35319 -10.29501 -10.29034 -10.28581 Alpha occ. eigenvalues -- -10.27778 -10.27052 -1.12705 -0.89937 -0.85882 Alpha occ. eigenvalues -- -0.79633 -0.78196 -0.69447 -0.63269 -0.57334 Alpha occ. eigenvalues -- -0.55788 -0.54192 -0.52195 -0.50902 -0.49025 Alpha occ. eigenvalues -- -0.47508 -0.46679 -0.45808 -0.44690 -0.43956 Alpha occ. eigenvalues -- -0.42171 -0.41209 -0.37581 -0.35866 Alpha virt. eigenvalues -- 0.02972 0.03603 0.03844 0.04225 0.05400 Alpha virt. eigenvalues -- 0.05571 0.05642 0.06045 0.06526 0.07631 Alpha virt. eigenvalues -- 0.08062 0.08240 0.08546 0.10181 0.11270 Alpha virt. eigenvalues -- 0.11405 0.12037 0.12492 0.12679 0.12758 Alpha virt. eigenvalues -- 0.13456 0.13742 0.14147 0.14563 0.14797 Alpha virt. eigenvalues -- 0.15103 0.15456 0.15765 0.16700 0.17073 Alpha virt. eigenvalues -- 0.17169 0.18238 0.18751 0.19676 0.20011 Alpha virt. eigenvalues -- 0.20201 0.21803 0.22345 0.23040 0.23571 Alpha virt. eigenvalues -- 0.24134 0.24452 0.24862 0.25677 0.26465 Alpha virt. eigenvalues -- 0.26954 0.27203 0.27400 0.28024 0.28457 Alpha virt. eigenvalues -- 0.29456 0.29533 0.30223 0.30633 0.31211 Alpha virt. eigenvalues -- 0.32053 0.32522 0.33079 0.33725 0.33934 Alpha virt. eigenvalues -- 0.34269 0.35058 0.35700 0.36167 0.36507 Alpha virt. eigenvalues -- 0.36742 0.37400 0.37908 0.38251 0.38866 Alpha virt. eigenvalues -- 0.39129 0.39143 0.40008 0.40277 0.40525 Alpha virt. eigenvalues -- 0.40851 0.41293 0.41677 0.41940 0.42634 Alpha virt. eigenvalues -- 0.42982 0.43503 0.43896 0.44292 0.44499 Alpha virt. eigenvalues -- 0.45338 0.45850 0.46127 0.46742 0.47362 Alpha virt. eigenvalues -- 0.47627 0.48007 0.48403 0.48746 0.49656 Alpha virt. eigenvalues -- 0.50231 0.51353 0.51588 0.52765 0.53357 Alpha virt. eigenvalues -- 0.54111 0.54313 0.54806 0.55382 0.55564 Alpha virt. eigenvalues -- 0.56041 0.56173 0.56782 0.57886 0.57949 Alpha virt. eigenvalues -- 0.58788 0.58970 0.60059 0.61021 0.61279 Alpha virt. eigenvalues -- 0.61581 0.62185 0.63247 0.63665 0.63865 Alpha virt. eigenvalues -- 0.64999 0.65953 0.66061 0.67632 0.67869 Alpha virt. eigenvalues -- 0.68230 0.69406 0.69919 0.70627 0.71732 Alpha virt. eigenvalues -- 0.72967 0.73646 0.73863 0.74061 0.75251 Alpha virt. eigenvalues -- 0.76241 0.76628 0.77259 0.78174 0.79470 Alpha virt. eigenvalues -- 0.79730 0.80209 0.80957 0.81196 0.81726 Alpha virt. eigenvalues -- 0.82851 0.83386 0.84029 0.84895 0.85163 Alpha virt. eigenvalues -- 0.85999 0.86317 0.86610 0.87186 0.87931 Alpha virt. eigenvalues -- 0.88565 0.89180 0.89563 0.91104 0.91205 Alpha virt. eigenvalues -- 0.92023 0.92838 0.93281 0.93644 0.93941 Alpha virt. eigenvalues -- 0.94440 0.95889 0.96449 0.97457 0.97880 Alpha virt. eigenvalues -- 0.98486 0.99165 0.99515 1.00735 1.01697 Alpha virt. eigenvalues -- 1.02019 1.02992 1.03390 1.03704 1.04608 Alpha virt. eigenvalues -- 1.05599 1.06506 1.06750 1.07212 1.08020 Alpha virt. eigenvalues -- 1.08758 1.09943 1.10944 1.10996 1.12115 Alpha virt. eigenvalues -- 1.12671 1.13551 1.13887 1.14446 1.14950 Alpha virt. eigenvalues -- 1.15880 1.16637 1.17271 1.17656 1.18521 Alpha virt. eigenvalues -- 1.18626 1.20162 1.20900 1.22377 1.22417 Alpha virt. eigenvalues -- 1.22896 1.24002 1.24637 1.25027 1.26401 Alpha virt. eigenvalues -- 1.27176 1.27618 1.29292 1.29591 1.30496 Alpha virt. eigenvalues -- 1.31672 1.32024 1.33255 1.34253 1.34995 Alpha virt. eigenvalues -- 1.36091 1.36754 1.37255 1.38197 1.39007 Alpha virt. eigenvalues -- 1.39456 1.40872 1.41441 1.42305 1.42430 Alpha virt. eigenvalues -- 1.43348 1.44308 1.44920 1.45747 1.46218 Alpha virt. eigenvalues -- 1.47040 1.47579 1.49259 1.49746 1.50014 Alpha virt. eigenvalues -- 1.50988 1.51632 1.52524 1.53487 1.53766 Alpha virt. eigenvalues -- 1.55279 1.55599 1.56977 1.57859 1.58278 Alpha virt. eigenvalues -- 1.58613 1.59193 1.60035 1.60430 1.61396 Alpha virt. eigenvalues -- 1.61858 1.62720 1.63112 1.63422 1.64382 Alpha virt. eigenvalues -- 1.65003 1.65436 1.66620 1.67158 1.68272 Alpha virt. eigenvalues -- 1.69604 1.70486 1.70841 1.71806 1.72370 Alpha virt. eigenvalues -- 1.73176 1.73643 1.74018 1.74869 1.75835 Alpha virt. eigenvalues -- 1.76738 1.77408 1.77548 1.78794 1.78923 Alpha virt. eigenvalues -- 1.80082 1.80916 1.81330 1.82753 1.83500 Alpha virt. eigenvalues -- 1.85136 1.85284 1.87126 1.88021 1.88519 Alpha virt. eigenvalues -- 1.89212 1.90428 1.92318 1.93039 1.93546 Alpha virt. eigenvalues -- 1.93709 1.95008 1.95454 1.96641 1.97863 Alpha virt. eigenvalues -- 2.00505 2.00606 2.01840 2.02016 2.02968 Alpha virt. eigenvalues -- 2.03050 2.04820 2.06836 2.07444 2.08828 Alpha virt. eigenvalues -- 2.09869 2.10284 2.11923 2.13020 2.14084 Alpha virt. eigenvalues -- 2.14673 2.15633 2.15790 2.17845 2.19449 Alpha virt. eigenvalues -- 2.19603 2.21233 2.22603 2.23715 2.24027 Alpha virt. eigenvalues -- 2.24977 2.26153 2.27202 2.28902 2.30953 Alpha virt. eigenvalues -- 2.32262 2.32610 2.33299 2.35387 2.38027 Alpha virt. eigenvalues -- 2.39055 2.39524 2.42303 2.43907 2.44877 Alpha virt. eigenvalues -- 2.45612 2.47724 2.51913 2.52675 2.56607 Alpha virt. eigenvalues -- 2.57011 2.58953 2.62310 2.64607 2.66241 Alpha virt. eigenvalues -- 2.66485 2.70541 2.73133 2.76654 2.82432 Alpha virt. eigenvalues -- 2.86451 2.88858 2.91570 2.94453 2.97118 Alpha virt. eigenvalues -- 3.01720 3.03181 3.05970 3.08330 3.09972 Alpha virt. eigenvalues -- 3.15662 3.17466 3.21072 3.23174 3.26051 Alpha virt. eigenvalues -- 3.26981 3.27766 3.29988 3.30814 3.31967 Alpha virt. eigenvalues -- 3.33960 3.34759 3.35385 3.37335 3.39747 Alpha virt. eigenvalues -- 3.42115 3.43291 3.43645 3.45162 3.46093 Alpha virt. eigenvalues -- 3.47284 3.47936 3.48627 3.50396 3.51254 Alpha virt. eigenvalues -- 3.51816 3.52285 3.52895 3.54801 3.55329 Alpha virt. eigenvalues -- 3.56344 3.57949 3.59294 3.60488 3.61157 Alpha virt. eigenvalues -- 3.61456 3.62421 3.63654 3.65528 3.66181 Alpha virt. eigenvalues -- 3.66643 3.68055 3.69895 3.70232 3.71362 Alpha virt. eigenvalues -- 3.72257 3.73551 3.74723 3.76175 3.76990 Alpha virt. eigenvalues -- 3.77837 3.78287 3.79475 3.80754 3.81331 Alpha virt. eigenvalues -- 3.81809 3.82548 3.84886 3.85224 3.86915 Alpha virt. eigenvalues -- 3.88674 3.89590 3.90294 3.92544 3.93424 Alpha virt. eigenvalues -- 3.94310 3.95701 3.97112 3.98242 3.99311 Alpha virt. eigenvalues -- 4.00961 4.01751 4.01927 4.04043 4.05752 Alpha virt. eigenvalues -- 4.06822 4.07388 4.08624 4.10296 4.11528 Alpha virt. eigenvalues -- 4.12157 4.12972 4.14389 4.15502 4.16986 Alpha virt. eigenvalues -- 4.18307 4.20754 4.21189 4.24150 4.24266 Alpha virt. eigenvalues -- 4.26138 4.27191 4.30245 4.31217 4.33658 Alpha virt. eigenvalues -- 4.35594 4.37451 4.38183 4.39539 4.41550 Alpha virt. eigenvalues -- 4.43704 4.44359 4.46801 4.47356 4.49196 Alpha virt. eigenvalues -- 4.49951 4.51370 4.53434 4.54364 4.56142 Alpha virt. eigenvalues -- 4.57606 4.59222 4.60607 4.61497 4.62775 Alpha virt. eigenvalues -- 4.63388 4.65327 4.66918 4.67737 4.68531 Alpha virt. eigenvalues -- 4.69680 4.71034 4.72978 4.74597 4.76204 Alpha virt. eigenvalues -- 4.77612 4.79760 4.81244 4.83486 4.85211 Alpha virt. eigenvalues -- 4.87989 4.88662 4.91075 4.92727 4.93301 Alpha virt. eigenvalues -- 4.95210 4.98385 4.99203 5.00088 5.01155 Alpha virt. eigenvalues -- 5.02848 5.04029 5.05107 5.06508 5.07335 Alpha virt. eigenvalues -- 5.08094 5.09351 5.13462 5.14353 5.14929 Alpha virt. eigenvalues -- 5.15907 5.17700 5.19919 5.20689 5.21807 Alpha virt. eigenvalues -- 5.23326 5.23634 5.24850 5.26887 5.28642 Alpha virt. eigenvalues -- 5.29638 5.32095 5.33318 5.34181 5.37191 Alpha virt. eigenvalues -- 5.38109 5.39934 5.41767 5.43521 5.44551 Alpha virt. eigenvalues -- 5.46284 5.49050 5.52624 5.53446 5.54714 Alpha virt. eigenvalues -- 5.56320 5.57846 5.59699 5.60473 5.63704 Alpha virt. eigenvalues -- 5.69781 5.74728 5.79890 5.80774 5.81541 Alpha virt. eigenvalues -- 5.85069 5.86054 5.88829 5.90352 5.94147 Alpha virt. eigenvalues -- 5.94775 5.96921 5.97861 6.00313 6.02736 Alpha virt. eigenvalues -- 6.06669 6.06928 6.07452 6.28358 6.35144 Alpha virt. eigenvalues -- 6.44075 6.49658 6.52306 6.53617 6.57369 Alpha virt. eigenvalues -- 6.61084 6.62329 6.68186 6.69478 6.72725 Alpha virt. eigenvalues -- 6.76824 6.80360 6.82316 6.86223 7.11276 Alpha virt. eigenvalues -- 7.14986 7.16445 7.52823 7.53661 7.57274 Alpha virt. eigenvalues -- 15.28317 16.94750 16.99596 17.25687 17.59198 Alpha virt. eigenvalues -- 18.03257 19.04220 Beta occ. eigenvalues -- -19.26603 -10.35365 -10.29308 -10.28962 -10.28582 Beta occ. eigenvalues -- -10.27772 -10.27033 -1.07578 -0.89131 -0.85105 Beta occ. eigenvalues -- -0.79356 -0.77950 -0.69128 -0.62282 -0.55942 Beta occ. eigenvalues -- -0.55073 -0.53549 -0.51510 -0.49972 -0.48593 Beta occ. eigenvalues -- -0.46977 -0.45610 -0.44455 -0.44221 -0.42383 Beta occ. eigenvalues -- -0.41141 -0.40779 -0.34049 Beta virt. eigenvalues -- -0.05562 0.03000 0.03695 0.03840 0.04224 Beta virt. eigenvalues -- 0.05426 0.05602 0.05660 0.06015 0.06533 Beta virt. eigenvalues -- 0.07660 0.08060 0.08254 0.08550 0.10230 Beta virt. eigenvalues -- 0.11376 0.11449 0.12048 0.12490 0.12696 Beta virt. eigenvalues -- 0.12748 0.13519 0.13784 0.14155 0.14582 Beta virt. eigenvalues -- 0.14851 0.15138 0.15512 0.15795 0.16730 Beta virt. eigenvalues -- 0.17106 0.17209 0.18273 0.18802 0.19741 Beta virt. eigenvalues -- 0.20031 0.20219 0.21846 0.22387 0.23067 Beta virt. eigenvalues -- 0.23637 0.24177 0.24579 0.25052 0.25707 Beta virt. eigenvalues -- 0.26675 0.27013 0.27411 0.27439 0.28392 Beta virt. eigenvalues -- 0.28509 0.29546 0.29590 0.30307 0.30693 Beta virt. eigenvalues -- 0.31327 0.32120 0.32565 0.33125 0.33765 Beta virt. eigenvalues -- 0.33964 0.34412 0.35089 0.35787 0.36276 Beta virt. eigenvalues -- 0.36556 0.36786 0.37486 0.38016 0.38343 Beta virt. eigenvalues -- 0.38940 0.39159 0.39211 0.40093 0.40313 Beta virt. eigenvalues -- 0.40552 0.41073 0.41456 0.41739 0.42209 Beta virt. eigenvalues -- 0.42777 0.43006 0.43579 0.43990 0.44323 Beta virt. eigenvalues -- 0.44620 0.45405 0.45929 0.46164 0.46764 Beta virt. eigenvalues -- 0.47398 0.47655 0.48157 0.48482 0.48828 Beta virt. eigenvalues -- 0.49689 0.50283 0.51407 0.51693 0.52795 Beta virt. eigenvalues -- 0.53440 0.54159 0.54358 0.54832 0.55417 Beta virt. eigenvalues -- 0.55597 0.56070 0.56210 0.56841 0.57938 Beta virt. eigenvalues -- 0.58085 0.58844 0.58991 0.60103 0.61118 Beta virt. eigenvalues -- 0.61343 0.61668 0.62212 0.63310 0.63811 Beta virt. eigenvalues -- 0.64069 0.65096 0.65993 0.66228 0.67653 Beta virt. eigenvalues -- 0.68003 0.68255 0.69490 0.70038 0.71214 Beta virt. eigenvalues -- 0.71809 0.73123 0.73778 0.73953 0.74101 Beta virt. eigenvalues -- 0.75365 0.76355 0.76720 0.77341 0.78261 Beta virt. eigenvalues -- 0.79499 0.79806 0.80248 0.81002 0.81249 Beta virt. eigenvalues -- 0.81791 0.82897 0.83406 0.84115 0.84923 Beta virt. eigenvalues -- 0.85202 0.86062 0.86348 0.86674 0.87225 Beta virt. eigenvalues -- 0.87946 0.88606 0.89236 0.89647 0.91187 Beta virt. eigenvalues -- 0.91261 0.92068 0.92874 0.93304 0.93682 Beta virt. eigenvalues -- 0.94068 0.94493 0.96059 0.96508 0.97495 Beta virt. eigenvalues -- 0.98011 0.98584 0.99232 0.99590 1.00826 Beta virt. eigenvalues -- 1.01918 1.02088 1.03057 1.03455 1.03762 Beta virt. eigenvalues -- 1.04632 1.05664 1.06641 1.06810 1.07287 Beta virt. eigenvalues -- 1.08133 1.08783 1.10042 1.11026 1.11131 Beta virt. eigenvalues -- 1.12192 1.12807 1.13613 1.13970 1.14508 Beta virt. eigenvalues -- 1.14989 1.15898 1.16662 1.17375 1.17705 Beta virt. eigenvalues -- 1.18577 1.18710 1.20248 1.20995 1.22416 Beta virt. eigenvalues -- 1.22482 1.23096 1.24049 1.24781 1.25104 Beta virt. eigenvalues -- 1.26463 1.27291 1.27689 1.29432 1.29636 Beta virt. eigenvalues -- 1.30589 1.31773 1.32078 1.33371 1.34349 Beta virt. eigenvalues -- 1.35112 1.36253 1.36780 1.37269 1.38303 Beta virt. eigenvalues -- 1.39115 1.39566 1.40973 1.41515 1.42459 Beta virt. eigenvalues -- 1.42609 1.43426 1.44350 1.45120 1.45791 Beta virt. eigenvalues -- 1.46305 1.47199 1.47711 1.49343 1.49826 Beta virt. eigenvalues -- 1.50130 1.51094 1.51812 1.52737 1.53557 Beta virt. eigenvalues -- 1.53847 1.55399 1.55820 1.57007 1.57957 Beta virt. eigenvalues -- 1.58303 1.58712 1.59230 1.60070 1.60492 Beta virt. eigenvalues -- 1.61506 1.61957 1.62796 1.63187 1.63566 Beta virt. eigenvalues -- 1.64460 1.65067 1.65572 1.66702 1.67173 Beta virt. eigenvalues -- 1.68371 1.69651 1.70530 1.70913 1.71885 Beta virt. eigenvalues -- 1.72432 1.73307 1.73706 1.74062 1.74987 Beta virt. eigenvalues -- 1.75912 1.76797 1.77518 1.77652 1.78839 Beta virt. eigenvalues -- 1.79002 1.80156 1.81075 1.81467 1.82824 Beta virt. eigenvalues -- 1.83623 1.85213 1.85372 1.87328 1.88103 Beta virt. eigenvalues -- 1.88620 1.89291 1.90557 1.92404 1.93262 Beta virt. eigenvalues -- 1.93674 1.93851 1.95093 1.95532 1.96761 Beta virt. eigenvalues -- 1.97936 2.00587 2.00977 2.02131 2.02280 Beta virt. eigenvalues -- 2.03124 2.03245 2.05152 2.06943 2.07576 Beta virt. eigenvalues -- 2.09103 2.10001 2.10751 2.12094 2.13128 Beta virt. eigenvalues -- 2.14217 2.14881 2.15699 2.15943 2.18127 Beta virt. eigenvalues -- 2.19550 2.19737 2.21279 2.22740 2.24004 Beta virt. eigenvalues -- 2.24086 2.25149 2.26282 2.27597 2.29047 Beta virt. eigenvalues -- 2.31116 2.32337 2.32878 2.33548 2.35733 Beta virt. eigenvalues -- 2.38262 2.39145 2.39701 2.42652 2.44491 Beta virt. eigenvalues -- 2.45132 2.45698 2.48104 2.52305 2.53091 Beta virt. eigenvalues -- 2.57073 2.57712 2.59418 2.63169 2.64935 Beta virt. eigenvalues -- 2.66797 2.68183 2.71951 2.73453 2.76946 Beta virt. eigenvalues -- 2.83059 2.87222 2.89592 2.92280 2.95468 Beta virt. eigenvalues -- 2.97811 3.02133 3.03642 3.06351 3.09129 Beta virt. eigenvalues -- 3.10289 3.15971 3.17597 3.21168 3.23338 Beta virt. eigenvalues -- 3.26204 3.27123 3.27948 3.30121 3.30953 Beta virt. eigenvalues -- 3.32125 3.34202 3.34949 3.35535 3.37549 Beta virt. eigenvalues -- 3.39975 3.42219 3.43363 3.43793 3.45263 Beta virt. eigenvalues -- 3.46225 3.47415 3.48045 3.48774 3.50523 Beta virt. eigenvalues -- 3.51457 3.51950 3.52437 3.52992 3.54943 Beta virt. eigenvalues -- 3.55456 3.56455 3.58057 3.59378 3.60581 Beta virt. eigenvalues -- 3.61216 3.61547 3.62545 3.63814 3.65673 Beta virt. eigenvalues -- 3.66285 3.66809 3.68162 3.70050 3.70356 Beta virt. eigenvalues -- 3.71455 3.72482 3.73778 3.74877 3.76342 Beta virt. eigenvalues -- 3.77068 3.77961 3.78356 3.79654 3.80879 Beta virt. eigenvalues -- 3.81441 3.81924 3.82643 3.84982 3.85319 Beta virt. eigenvalues -- 3.87068 3.88890 3.89740 3.90376 3.92690 Beta virt. eigenvalues -- 3.93523 3.94528 3.95885 3.97205 3.98350 Beta virt. eigenvalues -- 3.99431 4.01037 4.01967 4.02106 4.04170 Beta virt. eigenvalues -- 4.05861 4.06928 4.07565 4.08752 4.10394 Beta virt. eigenvalues -- 4.11683 4.12297 4.13077 4.14462 4.15610 Beta virt. eigenvalues -- 4.17351 4.18440 4.20955 4.21308 4.24292 Beta virt. eigenvalues -- 4.24449 4.26379 4.27488 4.30365 4.31289 Beta virt. eigenvalues -- 4.33834 4.35713 4.37850 4.38390 4.39828 Beta virt. eigenvalues -- 4.41876 4.43845 4.44490 4.46844 4.47591 Beta virt. eigenvalues -- 4.49279 4.50037 4.51606 4.53707 4.54609 Beta virt. eigenvalues -- 4.56210 4.57816 4.59341 4.60846 4.61565 Beta virt. eigenvalues -- 4.62894 4.63487 4.65466 4.67030 4.67826 Beta virt. eigenvalues -- 4.68651 4.69787 4.71072 4.73156 4.74711 Beta virt. eigenvalues -- 4.76328 4.77698 4.79837 4.81370 4.83855 Beta virt. eigenvalues -- 4.85282 4.88308 4.89092 4.91387 4.92871 Beta virt. eigenvalues -- 4.93397 4.95624 4.98556 4.99873 5.00438 Beta virt. eigenvalues -- 5.01366 5.03089 5.04590 5.05205 5.06634 Beta virt. eigenvalues -- 5.07424 5.08169 5.09427 5.13567 5.14484 Beta virt. eigenvalues -- 5.15089 5.16091 5.17890 5.20016 5.20879 Beta virt. eigenvalues -- 5.22023 5.23541 5.23830 5.24981 5.27039 Beta virt. eigenvalues -- 5.29080 5.29779 5.32179 5.34037 5.34736 Beta virt. eigenvalues -- 5.37242 5.38338 5.40061 5.41905 5.43664 Beta virt. eigenvalues -- 5.44691 5.46464 5.49406 5.52830 5.53599 Beta virt. eigenvalues -- 5.54792 5.56445 5.58095 5.59777 5.60617 Beta virt. eigenvalues -- 5.63854 5.69876 5.74775 5.79999 5.80903 Beta virt. eigenvalues -- 5.81715 5.85178 5.86113 5.88975 5.90541 Beta virt. eigenvalues -- 5.94341 5.94972 5.97030 5.98113 6.00462 Beta virt. eigenvalues -- 6.02934 6.06859 6.07395 6.08933 6.28445 Beta virt. eigenvalues -- 6.35560 6.49049 6.51623 6.53912 6.55276 Beta virt. eigenvalues -- 6.57771 6.61753 6.63053 6.68654 6.70620 Beta virt. eigenvalues -- 6.73569 6.79793 6.83077 6.84918 6.91066 Beta virt. eigenvalues -- 7.17495 7.18306 7.23851 7.55009 7.58450 Beta virt. eigenvalues -- 7.62153 15.31295 16.94776 16.99724 17.25778 Beta virt. eigenvalues -- 17.59433 18.03289 19.04340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.382110 0.481866 0.003675 -0.003387 -0.069902 -0.020064 2 C 0.481866 6.666946 0.417930 0.445235 -0.509315 0.058685 3 H 0.003675 0.417930 0.346897 0.006348 -0.028017 -0.007737 4 H -0.003387 0.445235 0.006348 0.372534 -0.050106 0.009507 5 C -0.069902 -0.509315 -0.028017 -0.050106 5.770503 -0.069727 6 C -0.020064 0.058685 -0.007737 0.009507 -0.069727 5.887521 7 H -0.002600 0.017756 -0.006685 0.004414 -0.044599 0.405122 8 H -0.026790 -0.118409 -0.004971 -0.005730 -0.043795 0.398233 9 C 0.005147 0.005411 0.004136 -0.002158 0.064451 0.086380 10 H 0.000190 -0.001533 -0.000189 -0.000310 -0.000908 0.000799 11 H -0.000262 0.002852 0.000839 0.000211 0.002326 -0.089700 12 C -0.000061 0.000428 0.000759 0.001166 -0.026299 0.074889 13 H -0.000035 0.002847 0.000044 0.000171 0.001660 -0.004138 14 H -0.001474 -0.008117 0.000036 0.000199 -0.006640 -0.001023 15 H 0.000139 0.001299 0.000083 0.000047 -0.007032 0.000210 16 C 0.005281 -0.128899 -0.016496 -0.043917 -0.282042 -0.135428 17 H -0.002198 -0.026869 -0.002335 -0.002489 0.065740 -0.003190 18 H 0.002210 0.013441 0.000410 -0.002818 -0.125518 -0.050639 19 H -0.000737 -0.037585 -0.004930 -0.009580 -0.080416 0.003475 20 O 0.017955 0.088800 -0.001513 0.005154 -0.788867 0.141533 7 8 9 10 11 12 1 H -0.002600 -0.026790 0.005147 0.000190 -0.000262 -0.000061 2 C 0.017756 -0.118409 0.005411 -0.001533 0.002852 0.000428 3 H -0.006685 -0.004971 0.004136 -0.000189 0.000839 0.000759 4 H 0.004414 -0.005730 -0.002158 -0.000310 0.000211 0.001166 5 C -0.044599 -0.043795 0.064451 -0.000908 0.002326 -0.026299 6 C 0.405122 0.398233 0.086380 0.000799 -0.089700 0.074889 7 H 0.546706 -0.036568 -0.142560 -0.000314 -0.028513 0.016988 8 H -0.036568 0.493726 -0.041618 0.004535 -0.012272 -0.013619 9 C -0.142560 -0.041618 5.617587 0.436000 0.460455 0.005861 10 H -0.000314 0.004535 0.436000 0.391568 -0.027332 0.008232 11 H -0.028513 -0.012272 0.460455 -0.027332 0.497454 -0.082616 12 C 0.016988 -0.013619 0.005861 0.008232 -0.082616 5.835613 13 H 0.003467 -0.002332 0.010438 0.003898 -0.012498 0.402332 14 H 0.001866 0.005215 -0.000851 -0.001838 0.002064 0.323984 15 H -0.000343 -0.001191 -0.026037 -0.001840 -0.002210 0.448208 16 C 0.000822 0.036367 -0.023118 0.016919 -0.002467 -0.014051 17 H -0.010410 0.007477 0.001012 0.000452 -0.000774 0.000775 18 H 0.002113 -0.000915 -0.009745 -0.004209 -0.000671 0.001545 19 H -0.000358 0.003575 0.006363 0.002902 -0.000161 -0.003168 20 O 0.004314 0.001625 -0.014593 -0.001433 0.000083 -0.002026 13 14 15 16 17 18 1 H -0.000035 -0.001474 0.000139 0.005281 -0.002198 0.002210 2 C 0.002847 -0.008117 0.001299 -0.128899 -0.026869 0.013441 3 H 0.000044 0.000036 0.000083 -0.016496 -0.002335 0.000410 4 H 0.000171 0.000199 0.000047 -0.043917 -0.002489 -0.002818 5 C 0.001660 -0.006640 -0.007032 -0.282042 0.065740 -0.125518 6 C -0.004138 -0.001023 0.000210 -0.135428 -0.003190 -0.050639 7 H 0.003467 0.001866 -0.000343 0.000822 -0.010410 0.002113 8 H -0.002332 0.005215 -0.001191 0.036367 0.007477 -0.000915 9 C 0.010438 -0.000851 -0.026037 -0.023118 0.001012 -0.009745 10 H 0.003898 -0.001838 -0.001840 0.016919 0.000452 -0.004209 11 H -0.012498 0.002064 -0.002210 -0.002467 -0.000774 -0.000671 12 C 0.402332 0.323984 0.448208 -0.014051 0.000775 0.001545 13 H 0.348524 0.000167 0.010771 -0.000338 0.000123 0.000265 14 H 0.000167 0.344291 -0.006568 -0.004508 0.000134 -0.001859 15 H 0.010771 -0.006568 0.350701 0.000771 -0.000193 0.000542 16 C -0.000338 -0.004508 0.000771 6.530771 0.319796 0.450935 17 H 0.000123 0.000134 -0.000193 0.319796 0.366581 -0.017076 18 H 0.000265 -0.001859 0.000542 0.450935 -0.017076 0.388289 19 H -0.000307 -0.000976 -0.000089 0.522459 -0.002527 0.001676 20 O -0.004899 0.028234 -0.000741 0.103828 -0.012204 0.036211 19 20 1 H -0.000737 0.017955 2 C -0.037585 0.088800 3 H -0.004930 -0.001513 4 H -0.009580 0.005154 5 C -0.080416 -0.788867 6 C 0.003475 0.141533 7 H -0.000358 0.004314 8 H 0.003575 0.001625 9 C 0.006363 -0.014593 10 H 0.002902 -0.001433 11 H -0.000161 0.000083 12 C -0.003168 -0.002026 13 H -0.000307 -0.004899 14 H -0.000976 0.028234 15 H -0.000089 -0.000741 16 C 0.522459 0.103828 17 H -0.002527 -0.012204 18 H 0.001676 0.036211 19 H 0.397688 -0.000549 20 O -0.000549 9.340741 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006036 0.012215 -0.005652 0.003383 -0.018844 0.001746 2 C 0.012215 0.133098 -0.005572 0.010333 -0.026830 -0.002189 3 H -0.005652 -0.005572 0.014362 -0.003374 0.020263 -0.004136 4 H 0.003383 0.010333 -0.003374 -0.001324 -0.008863 0.001242 5 C -0.018844 -0.026830 0.020263 -0.008863 0.059336 -0.001535 6 C 0.001746 -0.002189 -0.004136 0.001242 -0.001535 0.029043 7 H 0.002238 0.002596 -0.004396 0.000608 0.007149 0.002035 8 H -0.003904 -0.004012 0.001668 -0.000600 -0.010277 0.001218 9 C -0.000507 -0.001380 0.001331 -0.000343 0.001199 -0.003770 10 H -0.000062 -0.000066 0.000088 -0.000015 0.000645 -0.000164 11 H -0.000108 -0.000092 0.000309 -0.000054 -0.002426 0.001085 12 C 0.000316 0.000615 -0.000114 0.000103 0.005570 0.000059 13 H 0.000014 -0.000010 -0.000018 0.000000 0.000665 0.000073 14 H -0.000195 -0.000116 0.000298 -0.000107 -0.004326 -0.000187 15 H 0.000022 -0.000002 -0.000046 0.000013 0.000286 0.000036 16 C -0.000659 0.004589 0.003886 -0.001565 0.015857 0.012741 17 H 0.000370 0.000059 -0.002988 0.000842 0.002312 0.001429 18 H -0.000060 0.001256 0.001235 -0.000473 -0.002531 -0.002343 19 H -0.000312 -0.003016 -0.000166 -0.000545 -0.006229 0.001134 20 O 0.008634 0.004528 -0.009896 0.004127 -0.174210 0.017814 7 8 9 10 11 12 1 H 0.002238 -0.003904 -0.000507 -0.000062 -0.000108 0.000316 2 C 0.002596 -0.004012 -0.001380 -0.000066 -0.000092 0.000615 3 H -0.004396 0.001668 0.001331 0.000088 0.000309 -0.000114 4 H 0.000608 -0.000600 -0.000343 -0.000015 -0.000054 0.000103 5 C 0.007149 -0.010277 0.001199 0.000645 -0.002426 0.005570 6 C 0.002035 0.001218 -0.003770 -0.000164 0.001085 0.000059 7 H 0.003646 -0.004387 0.000779 -0.001865 -0.000755 -0.000049 8 H -0.004387 0.014329 -0.000693 0.000586 -0.000272 -0.001678 9 C 0.000779 -0.000693 0.000538 0.000006 0.001023 -0.000476 10 H -0.001865 0.000586 0.000006 0.001949 0.000213 -0.000397 11 H -0.000755 -0.000272 0.001023 0.000213 0.002208 0.000658 12 C -0.000049 -0.001678 -0.000476 -0.000397 0.000658 0.014741 13 H -0.000027 -0.000045 -0.000114 -0.000038 -0.000030 0.001181 14 H -0.000513 0.000435 -0.000186 0.000342 0.000117 0.000530 15 H 0.000144 0.000169 0.000682 -0.000584 0.000311 -0.001187 16 C -0.004414 0.000715 0.003845 -0.001331 0.000413 -0.000887 17 H 0.001669 0.000048 -0.001787 0.000167 -0.000360 0.000135 18 H -0.001983 0.000058 0.002689 0.000371 0.000316 -0.000530 19 H 0.000256 0.000275 -0.000134 -0.000119 0.000006 -0.000065 20 O -0.002950 0.007593 0.000700 0.000521 0.001198 -0.010332 13 14 15 16 17 18 1 H 0.000014 -0.000195 0.000022 -0.000659 0.000370 -0.000060 2 C -0.000010 -0.000116 -0.000002 0.004589 0.000059 0.001256 3 H -0.000018 0.000298 -0.000046 0.003886 -0.002988 0.001235 4 H 0.000000 -0.000107 0.000013 -0.001565 0.000842 -0.000473 5 C 0.000665 -0.004326 0.000286 0.015857 0.002312 -0.002531 6 C 0.000073 -0.000187 0.000036 0.012741 0.001429 -0.002343 7 H -0.000027 -0.000513 0.000144 -0.004414 0.001669 -0.001983 8 H -0.000045 0.000435 0.000169 0.000715 0.000048 0.000058 9 C -0.000114 -0.000186 0.000682 0.003845 -0.001787 0.002689 10 H -0.000038 0.000342 -0.000584 -0.001331 0.000167 0.000371 11 H -0.000030 0.000117 0.000311 0.000413 -0.000360 0.000316 12 C 0.001181 0.000530 -0.001187 -0.000887 0.000135 -0.000530 13 H -0.000182 0.000374 -0.000519 0.000102 0.000021 0.000015 14 H 0.000374 -0.002229 0.000818 0.000327 -0.000328 0.000374 15 H -0.000519 0.000818 0.002263 -0.000188 0.000046 -0.000176 16 C 0.000102 0.000327 -0.000188 -0.020166 -0.005305 0.000641 17 H 0.000021 -0.000328 0.000046 -0.005305 0.007722 -0.005169 18 H 0.000015 0.000374 -0.000176 0.000641 -0.005169 0.008135 19 H 0.000004 -0.000001 0.000004 0.001717 0.000429 -0.000254 20 O -0.000628 0.008243 -0.000451 -0.006536 -0.000807 0.000215 19 20 1 H -0.000312 0.008634 2 C -0.003016 0.004528 3 H -0.000166 -0.009896 4 H -0.000545 0.004127 5 C -0.006229 -0.174210 6 C 0.001134 0.017814 7 H 0.000256 -0.002950 8 H 0.000275 0.007593 9 C -0.000134 0.000700 10 H -0.000119 0.000521 11 H 0.000006 0.001198 12 C -0.000065 -0.010332 13 H 0.000004 -0.000628 14 H -0.000001 0.008243 15 H 0.000004 -0.000451 16 C 0.001717 -0.006536 17 H 0.000429 -0.000807 18 H -0.000254 0.000215 19 H 0.003254 0.003859 20 O 0.003859 1.067767 Mulliken charges and spin densities: 1 2 1 H 0.228938 0.004671 2 C -1.372768 0.126003 3 H 0.291716 0.007082 4 H 0.275512 0.003386 5 C 2.228503 -0.142787 6 C -0.684707 0.055330 7 H 0.269380 -0.000219 8 H 0.357454 0.001225 9 C -0.442561 0.003404 10 H 0.174410 0.000247 11 H 0.293191 0.003760 12 C -0.978939 0.008194 13 H 0.239840 0.000836 14 H 0.327666 0.003669 15 H 0.233472 0.001640 16 C -1.336687 0.003783 17 H 0.318174 -0.001495 18 H 0.315812 0.001785 19 H 0.203246 0.000097 20 O -0.941652 0.919388 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.576603 0.141142 5 C 2.228503 -0.142787 6 C -0.057872 0.056336 9 C 0.025040 0.007411 12 C -0.177962 0.014340 16 C -0.499454 0.004171 20 O -0.941652 0.919388 Electronic spatial extent (au): = 901.7962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4043 Y= 0.5284 Z= -1.9641 Tot= 2.0737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4133 YY= -45.7326 ZZ= -48.6601 XY= 0.0783 XZ= 0.7575 YZ= 1.3364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5220 YY= 0.2028 ZZ= -2.7248 XY= 0.0783 XZ= 0.7575 YZ= 1.3364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2094 YYY= -3.6930 ZZZ= -2.3318 XYY= -0.5204 XXY= -1.0159 XXZ= 1.8601 XZZ= -0.6471 YZZ= 1.8137 YYZ= 0.6286 XYZ= 0.1826 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.9217 YYYY= -245.9362 ZZZZ= -239.1091 XXXY= 3.8797 XXXZ= -9.4754 YYYX= 3.2593 YYYZ= -0.6460 ZZZX= 1.2254 ZZZY= -1.4406 XXYY= -166.1059 XXZZ= -162.2775 YYZZ= -82.2832 XXYZ= 0.6679 YYXZ= -0.5571 ZZXY= -2.2230 N-N= 3.292795622378D+02 E-N=-1.382960360880D+03 KE= 3.094588154251D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00151 -6.74737 -2.40763 -2.25068 2 C(13) 0.07159 80.48138 28.71776 26.84570 3 H(1) 0.00670 29.96268 10.69143 9.99447 4 H(1) -0.00161 -7.17580 -2.56050 -2.39359 5 C(13) -0.02977 -33.46568 -11.94139 -11.16295 6 C(13) 0.01738 19.53896 6.97199 6.51750 7 H(1) 0.00050 2.22165 0.79274 0.74106 8 H(1) -0.00065 -2.89529 -1.03311 -0.96577 9 C(13) -0.00188 -2.11494 -0.75466 -0.70547 10 H(1) 0.00019 0.83375 0.29750 0.27811 11 H(1) 0.00177 7.91402 2.82392 2.63983 12 C(13) 0.00333 3.74734 1.33715 1.24998 13 H(1) -0.00019 -0.84971 -0.30320 -0.28343 14 H(1) 0.00234 10.45942 3.73218 3.48889 15 H(1) 0.00134 6.00331 2.14213 2.00249 16 C(13) 0.00072 0.80728 0.28806 0.26928 17 H(1) -0.00034 -1.52898 -0.54558 -0.51001 18 H(1) -0.00020 -0.90050 -0.32132 -0.30037 19 H(1) -0.00010 -0.46651 -0.16646 -0.15561 20 O(17) 0.03294 -19.96927 -7.12553 -6.66103 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005647 0.009408 -0.003761 2 Atom 0.070559 -0.049090 -0.021469 3 Atom -0.003315 -0.006024 0.009339 4 Atom 0.020328 -0.015073 -0.005255 5 Atom 0.020254 -0.027032 0.006778 6 Atom 0.003565 -0.033608 0.030043 7 Atom -0.002775 -0.006527 0.009301 8 Atom -0.005174 0.000254 0.004920 9 Atom 0.006638 -0.006543 -0.000096 10 Atom 0.000459 -0.000406 -0.000053 11 Atom 0.001164 -0.002519 0.001355 12 Atom 0.012050 -0.013918 0.001868 13 Atom 0.006492 -0.002173 -0.004318 14 Atom 0.019809 -0.010776 -0.009033 15 Atom 0.004702 -0.002217 -0.002484 16 Atom -0.010342 0.016223 -0.005882 17 Atom -0.003486 0.003313 0.000173 18 Atom -0.006131 0.011201 -0.005069 19 Atom -0.002154 0.008117 -0.005964 20 Atom 2.824822 -1.092699 -1.732124 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008098 0.009140 0.009231 2 Atom 0.058800 0.085716 0.035265 3 Atom 0.000795 0.007685 -0.006924 4 Atom 0.000005 0.000715 0.000675 5 Atom 0.018081 0.007937 -0.024381 6 Atom -0.011614 -0.049368 0.012740 7 Atom -0.000810 -0.000423 -0.002032 8 Atom -0.004697 -0.006631 0.007839 9 Atom 0.001538 -0.007177 -0.001817 10 Atom 0.003539 -0.003282 -0.002938 11 Atom 0.000355 -0.003319 0.000071 12 Atom -0.001586 -0.017114 0.002743 13 Atom -0.003784 -0.002566 0.000951 14 Atom 0.006815 -0.001536 0.002261 15 Atom 0.002178 -0.000510 0.000355 16 Atom -0.007445 0.002884 -0.010109 17 Atom -0.001463 0.001489 -0.005141 18 Atom 0.001980 -0.000174 -0.004964 19 Atom -0.007603 0.001519 -0.002098 20 Atom 1.717715 -0.118318 -0.050505 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0139 -7.413 -2.645 -2.473 0.7374 0.0113 -0.6754 1 H(1) Bbb -0.0056 -2.975 -1.062 -0.992 -0.5278 0.6337 -0.5656 Bcc 0.0195 10.388 3.707 3.465 0.4216 0.7735 0.4732 Baa -0.0732 -9.824 -3.505 -3.277 -0.1990 0.9313 -0.3051 2 C(13) Bbb -0.0727 -9.759 -3.482 -3.255 -0.5523 0.1507 0.8199 Bcc 0.1459 19.583 6.988 6.532 0.8096 0.3317 0.4844 Baa -0.0109 -5.817 -2.076 -1.940 -0.5288 0.7212 0.4475 3 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.7659 0.6327 -0.1145 Bcc 0.0147 7.849 2.801 2.618 0.3657 -0.2822 0.8869 Baa -0.0151 -8.067 -2.879 -2.691 0.0012 0.9977 -0.0683 4 H(1) Bbb -0.0052 -2.790 -0.995 -0.931 -0.0279 0.0683 0.9973 Bcc 0.0203 10.857 3.874 3.621 0.9996 0.0007 0.0280 Baa -0.0457 -6.130 -2.187 -2.045 -0.2864 0.8516 0.4391 5 C(13) Bbb 0.0193 2.590 0.924 0.864 0.1768 -0.4034 0.8978 Bcc 0.0264 3.541 1.263 1.181 0.9417 0.3347 -0.0351 Baa -0.0372 -4.987 -1.779 -1.663 0.4452 0.8810 0.1600 6 C(13) Bbb -0.0336 -4.506 -1.608 -1.503 0.6625 -0.4443 0.6030 Bcc 0.0707 9.493 3.387 3.167 -0.6024 0.1625 0.7815 Baa -0.0070 -3.713 -1.325 -1.239 0.2007 0.9714 0.1266 7 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9793 -0.2024 0.0002 Bcc 0.0096 5.104 1.821 1.703 -0.0259 -0.1240 0.9919 Baa -0.0086 -4.586 -1.636 -1.530 0.9204 0.1819 0.3461 8 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 0.0548 0.8164 -0.5749 Bcc 0.0142 7.564 2.699 2.523 -0.3871 0.5481 0.7415 Baa -0.0070 -0.944 -0.337 -0.315 0.0519 0.9516 0.3028 9 C(13) Bbb -0.0044 -0.597 -0.213 -0.199 0.5487 -0.2805 0.7875 Bcc 0.0115 1.541 0.550 0.514 0.8344 0.1253 -0.5367 Baa -0.0035 -1.888 -0.674 -0.630 -0.6476 0.7613 0.0319 10 H(1) Bbb -0.0030 -1.599 -0.571 -0.533 0.4407 0.3401 0.8307 Bcc 0.0065 3.488 1.244 1.163 0.6216 0.5520 -0.5558 Baa -0.0027 -1.427 -0.509 -0.476 -0.3348 0.8961 -0.2914 11 H(1) Bbb -0.0019 -1.019 -0.364 -0.340 0.6336 0.4430 0.6343 Bcc 0.0046 2.446 0.873 0.816 -0.6975 -0.0277 0.7161 Baa -0.0146 -1.954 -0.697 -0.652 -0.1367 0.9441 -0.3001 12 C(13) Bbb -0.0105 -1.405 -0.501 -0.469 0.5872 0.3212 0.7430 Bcc 0.0250 3.359 1.199 1.120 0.7978 -0.0746 -0.5983 Baa -0.0049 -2.616 -0.933 -0.873 0.1984 -0.0658 0.9779 13 H(1) Bbb -0.0036 -1.917 -0.684 -0.640 0.3496 0.9369 -0.0079 Bcc 0.0085 4.533 1.618 1.512 0.9157 -0.3434 -0.2088 Baa -0.0136 -7.272 -2.595 -2.426 -0.1960 0.8524 -0.4848 14 H(1) Bbb -0.0077 -4.090 -1.459 -1.364 -0.0704 0.4808 0.8740 Bcc 0.0213 11.362 4.054 3.790 0.9781 0.2054 -0.0342 Baa -0.0032 -1.700 -0.607 -0.567 -0.2519 0.7776 -0.5761 15 H(1) Bbb -0.0022 -1.154 -0.412 -0.385 -0.1189 0.5659 0.8159 Bcc 0.0053 2.854 1.018 0.952 0.9604 0.2741 -0.0501 Baa -0.0123 -1.651 -0.589 -0.551 0.9710 0.2236 -0.0840 16 C(13) Bbb -0.0098 -1.316 -0.470 -0.439 -0.0026 0.3614 0.9324 Bcc 0.0221 2.967 1.059 0.990 -0.2389 0.9052 -0.3515 Baa -0.0041 -2.185 -0.780 -0.729 0.8083 -0.2195 -0.5463 17 H(1) Bbb -0.0034 -1.819 -0.649 -0.607 0.5591 0.5769 0.5954 Bcc 0.0075 4.005 1.429 1.336 -0.1845 0.7867 -0.5891 Baa -0.0068 -3.613 -1.289 -1.205 -0.6386 0.2694 0.7208 18 H(1) Bbb -0.0060 -3.215 -1.147 -1.072 0.7627 0.0966 0.6395 Bcc 0.0128 6.828 2.436 2.278 0.1027 0.9582 -0.2672 Baa -0.0066 -3.530 -1.259 -1.177 -0.6154 -0.2094 0.7599 19 H(1) Bbb -0.0059 -3.147 -1.123 -1.050 0.6349 0.4396 0.6353 Bcc 0.0125 6.676 2.382 2.227 -0.4670 0.8735 -0.1376 Baa -1.7432 126.134 45.008 42.074 -0.2737 0.7677 0.5794 20 O(17) Bbb -1.7313 125.277 44.702 41.788 0.2230 -0.5353 0.8147 Bcc 3.4745 -251.411 -89.710 -83.862 0.9356 0.3522 -0.0247 --------------------------------------------------------------------------------- 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 0.000001018 0.003718018 0.000167125 2 6 0.001567907 0.001122510 0.000573078 3 1 0.001676270 -0.001016910 0.003534309 4 1 0.002874161 -0.000403715 -0.002288729 5 6 0.000794605 -0.002376484 0.001934381 6 6 -0.000446300 0.001229709 0.001457515 7 1 0.001154000 -0.000616524 0.003743770 8 1 -0.000347681 0.003622934 0.000268341 9 6 -0.000322631 -0.000541798 -0.000250863 10 1 -0.000215525 -0.003828393 0.000626950 11 1 -0.002548921 0.001270109 0.003453892 12 6 -0.000488510 0.000226558 -0.000319886 13 1 -0.000895468 0.003869775 -0.000746710 14 1 0.001557624 -0.000827462 -0.003349644 15 1 -0.004037525 -0.001727120 -0.000584343 16 6 0.000426884 -0.001010900 0.000118945 17 1 0.000962849 -0.002203747 0.003265548 18 1 -0.002385331 -0.002278300 -0.001266426 19 1 0.002811333 -0.001328417 -0.002273491 20 8 -0.002138759 0.003100157 -0.008063761 ------------------------------------------------------------------- Cartesian Forces: Max 0.008063761 RMS 0.002240815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008893500 RMS 0.002386388 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 0.00274 0.00335 Eigenvalues --- 0.03189 0.03260 0.04293 0.04704 0.04739 Eigenvalues --- 0.05394 0.05432 0.05483 0.05533 0.05573 Eigenvalues --- 0.05767 0.05869 0.07659 0.08673 0.08780 Eigenvalues --- 0.12461 0.12529 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17556 0.18073 0.21919 0.22006 Eigenvalues --- 0.26484 0.26860 0.28442 0.28771 0.29183 Eigenvalues --- 0.33744 0.33802 0.33879 0.33936 0.33967 Eigenvalues --- 0.34011 0.34012 0.34036 0.34140 0.34210 Eigenvalues --- 0.34288 0.34359 0.34424 0.48900 RFO step: Lambda=-2.07561281D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06604512 RMS(Int)= 0.00085819 Iteration 2 RMS(Cart)= 0.00142824 RMS(Int)= 0.00001681 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06621 -0.00369 0.00000 -0.01064 -0.01064 2.05557 R2 2.07095 -0.00400 0.00000 -0.01164 -0.01164 2.05930 R3 2.06729 -0.00367 0.00000 -0.01061 -0.01061 2.05668 R4 2.95576 -0.00728 0.00000 -0.02729 -0.02729 2.92848 R5 2.94700 -0.00819 0.00000 -0.03026 -0.03026 2.91674 R6 2.91182 -0.00701 0.00000 -0.02448 -0.02448 2.88734 R7 2.60991 -0.00889 0.00000 -0.01811 -0.01811 2.59180 R8 2.07666 -0.00395 0.00000 -0.01162 -0.01162 2.06504 R9 2.07438 -0.00362 0.00000 -0.01061 -0.01061 2.06377 R10 2.90483 -0.00707 0.00000 -0.02440 -0.02440 2.88043 R11 2.07534 -0.00385 0.00000 -0.01129 -0.01129 2.06405 R12 2.07764 -0.00447 0.00000 -0.01318 -0.01318 2.06446 R13 2.89622 -0.00640 0.00000 -0.02179 -0.02179 2.87443 R14 2.07270 -0.00400 0.00000 -0.01167 -0.01167 2.06103 R15 2.07386 -0.00372 0.00000 -0.01090 -0.01090 2.06296 R16 2.07310 -0.00442 0.00000 -0.01291 -0.01291 2.06019 R17 2.07311 -0.00396 0.00000 -0.01158 -0.01158 2.06153 R18 2.06847 -0.00345 0.00000 -0.00999 -0.00999 2.05848 R19 2.06977 -0.00382 0.00000 -0.01109 -0.01109 2.05868 A1 1.90984 0.00052 0.00000 0.00249 0.00248 1.91232 A2 1.90393 0.00056 0.00000 0.00432 0.00432 1.90825 A3 1.93036 -0.00049 0.00000 -0.00290 -0.00291 1.92746 A4 1.90021 0.00051 0.00000 0.00296 0.00295 1.90316 A5 1.89250 -0.00070 0.00000 -0.00478 -0.00479 1.88771 A6 1.92668 -0.00038 0.00000 -0.00201 -0.00202 1.92467 A7 1.88568 0.00048 0.00000 0.00312 0.00313 1.88881 A8 1.91816 0.00057 0.00000 0.00327 0.00328 1.92143 A9 1.80329 -0.00039 0.00000 0.00008 0.00007 1.80337 A10 1.97383 -0.00116 0.00000 -0.00792 -0.00793 1.96590 A11 1.92594 0.00043 0.00000 0.00234 0.00233 1.92826 A12 1.94827 0.00018 0.00000 0.00006 0.00005 1.94832 A13 1.87618 0.00101 0.00000 0.00331 0.00330 1.87948 A14 1.87416 0.00044 0.00000 -0.00089 -0.00088 1.87328 A15 2.02206 -0.00289 0.00000 -0.01501 -0.01503 2.00703 A16 1.87116 -0.00023 0.00000 0.00605 0.00603 1.87719 A17 1.90439 0.00060 0.00000 0.00147 0.00144 1.90583 A18 1.91012 0.00121 0.00000 0.00647 0.00644 1.91655 A19 1.91783 0.00052 0.00000 -0.00274 -0.00282 1.91500 A20 1.87354 0.00069 0.00000 0.00594 0.00597 1.87951 A21 2.00178 -0.00220 0.00000 -0.01169 -0.01173 1.99005 A22 1.84438 -0.00017 0.00000 0.00507 0.00508 1.84946 A23 1.91591 0.00048 0.00000 -0.00265 -0.00274 1.91317 A24 1.90333 0.00086 0.00000 0.00779 0.00782 1.91114 A25 1.94025 -0.00057 0.00000 -0.00349 -0.00350 1.93675 A26 1.94947 -0.00081 0.00000 -0.00560 -0.00561 1.94385 A27 1.93486 -0.00015 0.00000 -0.00035 -0.00035 1.93452 A28 1.86987 0.00061 0.00000 0.00265 0.00263 1.87250 A29 1.88487 0.00051 0.00000 0.00430 0.00430 1.88917 A30 1.88155 0.00051 0.00000 0.00308 0.00307 1.88462 A31 1.94594 -0.00098 0.00000 -0.00669 -0.00671 1.93923 A32 1.93290 -0.00080 0.00000 -0.00512 -0.00514 1.92777 A33 1.91827 -0.00031 0.00000 -0.00113 -0.00113 1.91714 A34 1.88937 0.00079 0.00000 0.00343 0.00340 1.89277 A35 1.89477 0.00070 0.00000 0.00464 0.00464 1.89941 A36 1.88089 0.00070 0.00000 0.00552 0.00552 1.88641 D1 0.95587 0.00034 0.00000 0.00095 0.00095 0.95682 D2 3.11698 -0.00042 0.00000 -0.00475 -0.00475 3.11223 D3 -1.08498 -0.00016 0.00000 -0.00309 -0.00309 -1.08807 D4 -1.13830 0.00044 0.00000 0.00264 0.00263 -1.13567 D5 1.02281 -0.00032 0.00000 -0.00306 -0.00306 1.01975 D6 3.10403 -0.00006 0.00000 -0.00140 -0.00140 3.10263 D7 3.06468 0.00047 0.00000 0.00314 0.00313 3.06782 D8 -1.05739 -0.00030 0.00000 -0.00256 -0.00256 -1.05996 D9 1.02383 -0.00003 0.00000 -0.00090 -0.00090 1.02292 D10 0.99402 0.00013 0.00000 -0.05176 -0.05177 0.94225 D11 -1.01434 -0.00031 0.00000 -0.05997 -0.05996 -1.07431 D12 3.12848 -0.00026 0.00000 -0.05749 -0.05750 3.07098 D13 -1.13312 -0.00017 0.00000 -0.05296 -0.05296 -1.18608 D14 -3.14149 -0.00062 0.00000 -0.06117 -0.06115 3.08055 D15 1.00134 -0.00056 0.00000 -0.05868 -0.05869 0.94264 D16 2.95381 0.00015 0.00000 -0.04883 -0.04882 2.90498 D17 0.94544 -0.00030 0.00000 -0.05703 -0.05702 0.88842 D18 -1.19492 -0.00025 0.00000 -0.05455 -0.05456 -1.24948 D19 -1.16146 -0.00018 0.00000 -0.00487 -0.00486 -1.16633 D20 3.01674 0.00002 0.00000 -0.00122 -0.00123 3.01551 D21 0.94045 -0.00015 0.00000 -0.00416 -0.00415 0.93630 D22 0.94736 0.00004 0.00000 -0.00391 -0.00390 0.94345 D23 -1.15763 0.00025 0.00000 -0.00026 -0.00027 -1.15790 D24 3.04927 0.00008 0.00000 -0.00319 -0.00319 3.04608 D25 3.13160 -0.00015 0.00000 -0.00695 -0.00694 3.12466 D26 1.02662 0.00005 0.00000 -0.00330 -0.00330 1.02331 D27 -1.04967 -0.00011 0.00000 -0.00623 -0.00623 -1.05590 D28 -1.06346 0.00005 0.00000 -0.03445 -0.03447 -1.09793 D29 -3.06106 -0.00038 0.00000 -0.04224 -0.04225 -3.10332 D30 1.10444 -0.00055 0.00000 -0.04895 -0.04895 1.05550 D31 1.05599 -0.00018 0.00000 -0.03949 -0.03950 1.01648 D32 -0.94162 -0.00061 0.00000 -0.04728 -0.04728 -0.98890 D33 -3.05930 -0.00079 0.00000 -0.05399 -0.05398 -3.11327 D34 3.09846 0.00057 0.00000 -0.02768 -0.02768 3.07078 D35 1.10085 0.00014 0.00000 -0.03547 -0.03546 1.06540 D36 -1.01682 -0.00003 0.00000 -0.04218 -0.04215 -1.05897 D37 1.02375 0.00004 0.00000 -0.00663 -0.00664 1.01711 D38 -1.06387 0.00020 0.00000 -0.00386 -0.00388 -1.06775 D39 3.12055 0.00020 0.00000 -0.00376 -0.00378 3.11678 D40 -3.09052 -0.00054 0.00000 -0.02115 -0.02114 -3.11166 D41 1.10505 -0.00039 0.00000 -0.01839 -0.01838 1.08668 D42 -0.99371 -0.00038 0.00000 -0.01828 -0.01827 -1.01199 D43 -1.07754 0.00000 0.00000 -0.01217 -0.01216 -1.08970 D44 3.11803 0.00015 0.00000 -0.00940 -0.00940 3.10863 D45 1.01926 0.00016 0.00000 -0.00930 -0.00930 1.00997 Item Value Threshold Converged? Maximum Force 0.008894 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.191949 0.001800 NO RMS Displacement 0.066189 0.001200 NO Predicted change in Energy=-1.091637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.989784 -1.782668 -0.404468 2 6 0 -2.113467 -0.705098 -0.322207 3 1 0 -2.425477 -0.299053 -1.284132 4 1 0 -2.878052 -0.485818 0.420644 5 6 0 -0.773065 -0.035224 0.072896 6 6 0 0.300253 -0.462771 -0.950576 7 1 0 -0.077699 -0.223428 -1.947581 8 1 0 0.396415 -1.548754 -0.886692 9 6 0 1.665376 0.188675 -0.762372 10 1 0 1.580036 1.269104 -0.898017 11 1 0 2.315436 -0.164685 -1.566138 12 6 0 2.312875 -0.107685 0.581732 13 1 0 2.436506 -1.181514 0.727074 14 1 0 1.702967 0.263352 1.407618 15 1 0 3.294580 0.361343 0.651141 16 6 0 -0.945524 1.481189 0.145475 17 1 0 -1.143641 1.901774 -0.841418 18 1 0 -0.045932 1.947914 0.544820 19 1 0 -1.776085 1.727733 0.805919 20 8 0 -0.502194 -0.572811 1.305254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087760 0.000000 3 H 1.778975 1.089735 0.000000 4 H 1.775288 1.088348 1.773687 0.000000 5 C 2.182165 1.549683 2.154436 2.180581 0.000000 6 C 2.699005 2.505916 2.750939 3.461560 1.543471 7 H 2.910068 2.649188 2.440890 3.676862 2.145060 8 H 2.445649 2.707380 3.111717 3.682538 2.139922 9 C 4.168271 3.907970 4.152732 4.743122 2.587237 10 H 4.722342 4.227410 4.318834 4.969221 2.860249 11 H 4.743655 4.631910 4.751192 5.569806 3.498861 12 C 4.721338 4.557029 5.096081 5.207173 3.128448 13 H 4.608017 4.693636 5.335032 5.368651 3.470342 14 H 4.594155 4.300622 4.960429 4.745640 2.828668 15 H 5.799620 5.597470 6.074574 6.234757 4.127634 16 C 3.470689 2.522433 2.720900 2.771191 1.527913 17 H 3.805522 2.829474 2.585099 3.209607 2.173766 18 H 4.312418 3.473458 3.749154 3.736225 2.164318 19 H 3.719357 2.702806 2.982931 2.502514 2.156708 20 O 2.569013 2.293977 3.237110 2.536692 1.371524 6 7 8 9 10 6 C 0.000000 7 H 1.092773 0.000000 8 H 1.092102 1.762600 0.000000 9 C 1.524258 2.147757 2.155082 0.000000 10 H 2.154065 2.465222 3.056372 1.092249 0.000000 11 H 2.128082 2.424055 2.461694 1.092465 1.744405 12 C 2.554350 3.482193 2.811721 1.521085 2.149944 13 H 2.809747 3.793802 2.626991 2.165758 3.062677 14 H 2.838298 3.829502 3.202291 2.171600 2.518452 15 H 3.494375 4.297392 3.796415 2.163825 2.482656 16 C 2.555831 2.835441 3.470839 3.051488 2.740859 17 H 2.772692 2.622273 3.778884 3.291130 2.796765 18 H 2.857876 3.305722 3.804154 2.780692 2.277352 19 H 3.492100 3.778003 4.280193 4.083122 3.791739 20 O 2.396831 3.298970 2.562146 3.090841 3.547215 11 12 13 14 15 11 H 0.000000 12 C 2.148628 0.000000 13 H 2.511458 1.090650 0.000000 14 H 3.066196 1.091670 1.757515 0.000000 15 H 2.480273 1.090206 1.767049 1.764962 0.000000 16 C 4.033904 3.651302 4.343544 3.176576 4.414548 17 H 4.093982 4.243912 4.978382 3.980674 4.929348 18 H 3.807266 3.129028 3.998629 2.576978 3.699666 19 H 5.093961 4.487606 5.120142 3.822336 5.253820 20 O 4.043575 2.943542 3.056267 2.360589 3.964341 16 17 18 19 20 16 C 0.000000 17 H 1.090917 0.000000 18 H 1.089300 1.768828 0.000000 19 H 1.089404 1.773131 1.763542 0.000000 20 O 2.400114 3.338147 2.672170 2.676684 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 -2.037502 -1.537821 0.862843 2 6 0 -2.131718 -0.687070 0.191600 3 1 0 -2.429655 -1.033879 -0.797582 4 1 0 -2.892121 -0.008814 0.574035 5 6 0 -0.774534 0.048741 0.056880 6 6 0 0.289562 -0.978383 -0.384728 7 1 0 -0.078778 -1.470382 -1.288285 8 1 0 0.355613 -1.735875 0.399191 9 6 0 1.671547 -0.396659 -0.658730 10 1 0 1.616367 0.307964 -1.491479 11 1 0 2.313954 -1.212707 -0.997638 12 6 0 2.306759 0.283457 0.544452 13 1 0 2.400369 -0.410446 1.380666 14 1 0 1.704910 1.126752 0.888510 15 1 0 3.300796 0.657559 0.298511 16 6 0 -0.905403 1.216698 -0.919475 17 1 0 -1.089018 0.861597 -1.934507 18 1 0 0.005537 1.813986 -0.922747 19 1 0 -1.730768 1.860428 -0.617507 20 8 0 -0.522123 0.482617 1.333250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0358051 1.7738341 1.7404588 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 332.9848797043 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 = 332.9717959156 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.40D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933356 0.358743 0.005323 0.011001 Ang= 42.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -311.650844459 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000156958 -0.000078860 -0.000143326 2 6 -0.000380092 0.000066761 0.000444833 3 1 -0.000125954 -0.000087322 0.000039763 4 1 -0.000180115 -0.000197019 -0.000099655 5 6 0.000897250 -0.001002501 0.001086380 6 6 -0.000247292 0.000267567 -0.001010192 7 1 0.000042533 -0.000395257 -0.000173460 8 1 0.000089131 -0.000027877 -0.000215909 9 6 0.000330294 0.000038823 -0.000501531 10 1 0.000154110 -0.000146981 -0.000498620 11 1 0.000227511 0.000197349 0.000240824 12 6 0.000857002 -0.000151921 -0.000140739 13 1 -0.000057497 0.000068236 0.000227378 14 1 0.000314739 0.000042500 0.000241821 15 1 0.000009745 -0.000106761 0.000373189 16 6 -0.000518072 0.000905917 0.000447522 17 1 0.000051267 0.000148568 -0.000014621 18 1 -0.000411296 0.000151433 0.000046446 19 1 0.000034504 0.000220322 -0.000099409 20 8 -0.000930809 0.000087023 -0.000250696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086380 RMS 0.000394722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219371 RMS 0.000489606 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.41D-04 DEPred=-1.09D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8491D-01 Trust test= 8.62D-01 RLast= 2.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00239 0.00278 0.00333 Eigenvalues --- 0.03276 0.03361 0.04321 0.04742 0.04812 Eigenvalues --- 0.05458 0.05476 0.05503 0.05557 0.05601 Eigenvalues --- 0.05809 0.05937 0.07588 0.08554 0.08631 Eigenvalues --- 0.12369 0.12421 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16148 0.17639 0.18028 0.21911 0.22346 Eigenvalues --- 0.26408 0.27491 0.28589 0.29044 0.31659 Eigenvalues --- 0.33037 0.33786 0.33827 0.33917 0.33948 Eigenvalues --- 0.33981 0.34015 0.34032 0.34114 0.34189 Eigenvalues --- 0.34281 0.34365 0.34440 0.48096 RFO step: Lambda=-1.36139749D-04 EMin= 2.28530968D-03 Quartic linear search produced a step of -0.10302. Iteration 1 RMS(Cart)= 0.02835184 RMS(Int)= 0.00036947 Iteration 2 RMS(Cart)= 0.00042680 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00007 0.00110 -0.00133 -0.00023 2.05534 R2 2.05930 -0.00003 0.00120 -0.00174 -0.00054 2.05876 R3 2.05668 0.00002 0.00109 -0.00146 -0.00036 2.05631 R4 2.92848 0.00080 0.00281 -0.00120 0.00161 2.93009 R5 2.91674 0.00222 0.00312 0.00308 0.00620 2.92294 R6 2.88734 0.00153 0.00252 0.00133 0.00385 2.89119 R7 2.59180 -0.00044 0.00187 -0.00337 -0.00151 2.59030 R8 2.06504 0.00006 0.00120 -0.00150 -0.00030 2.06474 R9 2.06377 0.00002 0.00109 -0.00144 -0.00035 2.06342 R10 2.88043 0.00161 0.00251 0.00154 0.00405 2.88449 R11 2.06405 -0.00010 0.00116 -0.00186 -0.00069 2.06336 R12 2.06446 -0.00011 0.00136 -0.00215 -0.00079 2.06367 R13 2.87443 0.00113 0.00224 0.00036 0.00261 2.87704 R14 2.06103 -0.00004 0.00120 -0.00177 -0.00057 2.06046 R15 2.06296 0.00002 0.00112 -0.00149 -0.00037 2.06259 R16 2.06019 -0.00001 0.00133 -0.00187 -0.00054 2.05965 R17 2.06153 0.00006 0.00119 -0.00148 -0.00029 2.06125 R18 2.05848 -0.00026 0.00103 -0.00209 -0.00106 2.05742 R19 2.05868 -0.00004 0.00114 -0.00167 -0.00053 2.05814 A1 1.91232 -0.00020 -0.00026 -0.00115 -0.00141 1.91091 A2 1.90825 -0.00024 -0.00045 -0.00047 -0.00092 1.90734 A3 1.92746 0.00018 0.00030 0.00051 0.00081 1.92826 A4 1.90316 -0.00020 -0.00030 -0.00057 -0.00088 1.90228 A5 1.88771 0.00012 0.00049 -0.00018 0.00031 1.88803 A6 1.92467 0.00034 0.00021 0.00184 0.00205 1.92672 A7 1.88881 -0.00018 -0.00032 -0.00114 -0.00145 1.88736 A8 1.92143 -0.00037 -0.00034 -0.00354 -0.00388 1.91755 A9 1.80337 -0.00022 -0.00001 -0.00519 -0.00520 1.79816 A10 1.96590 0.00058 0.00082 0.00421 0.00501 1.97092 A11 1.92826 0.00022 -0.00024 0.00467 0.00442 1.93269 A12 1.94832 -0.00012 -0.00001 0.00006 0.00002 1.94834 A13 1.87948 -0.00048 -0.00034 0.00139 0.00103 1.88051 A14 1.87328 -0.00061 0.00009 -0.00278 -0.00268 1.87060 A15 2.00703 0.00211 0.00155 0.00791 0.00945 2.01648 A16 1.87719 0.00015 -0.00062 -0.00366 -0.00428 1.87290 A17 1.90583 -0.00056 -0.00015 -0.00029 -0.00047 1.90536 A18 1.91655 -0.00070 -0.00066 -0.00323 -0.00389 1.91267 A19 1.91500 -0.00031 0.00029 0.00066 0.00094 1.91595 A20 1.87951 -0.00012 -0.00062 -0.00025 -0.00087 1.87865 A21 1.99005 0.00096 0.00121 0.00333 0.00454 1.99459 A22 1.84946 -0.00002 -0.00052 -0.00300 -0.00352 1.84595 A23 1.91317 -0.00003 0.00028 0.00231 0.00259 1.91576 A24 1.91114 -0.00056 -0.00081 -0.00362 -0.00442 1.90672 A25 1.93675 0.00013 0.00036 0.00037 0.00073 1.93748 A26 1.94385 0.00035 0.00058 0.00094 0.00152 1.94538 A27 1.93452 0.00043 0.00004 0.00240 0.00244 1.93695 A28 1.87250 -0.00027 -0.00027 -0.00126 -0.00153 1.87097 A29 1.88917 -0.00024 -0.00044 -0.00029 -0.00074 1.88844 A30 1.88462 -0.00045 -0.00032 -0.00238 -0.00270 1.88193 A31 1.93923 0.00006 0.00069 -0.00056 0.00013 1.93936 A32 1.92777 0.00037 0.00053 0.00144 0.00197 1.92974 A33 1.91714 0.00023 0.00012 0.00100 0.00112 1.91826 A34 1.89277 -0.00020 -0.00035 -0.00035 -0.00070 1.89207 A35 1.89941 -0.00018 -0.00048 -0.00053 -0.00101 1.89840 A36 1.88641 -0.00032 -0.00057 -0.00106 -0.00163 1.88479 D1 0.95682 -0.00017 -0.00010 -0.01480 -0.01490 0.94192 D2 3.11223 0.00020 0.00049 -0.01259 -0.01210 3.10013 D3 -1.08807 -0.00024 0.00032 -0.01708 -0.01676 -1.10483 D4 -1.13567 -0.00011 -0.00027 -0.01358 -0.01385 -1.14952 D5 1.01975 0.00026 0.00032 -0.01137 -0.01106 1.00869 D6 3.10263 -0.00018 0.00014 -0.01586 -0.01571 3.08692 D7 3.06782 -0.00013 -0.00032 -0.01385 -0.01417 3.05365 D8 -1.05996 0.00023 0.00026 -0.01164 -0.01137 -1.07133 D9 1.02292 -0.00020 0.00009 -0.01612 -0.01603 1.00690 D10 0.94225 -0.00024 0.00533 -0.03028 -0.02495 0.91730 D11 -1.07431 0.00013 0.00618 -0.02532 -0.01915 -1.09345 D12 3.07098 0.00009 0.00592 -0.02434 -0.01841 3.05257 D13 -1.18608 -0.00003 0.00546 -0.02774 -0.02228 -1.20836 D14 3.08055 0.00035 0.00630 -0.02278 -0.01648 3.06407 D15 0.94264 0.00030 0.00605 -0.02180 -0.01574 0.92691 D16 2.90498 -0.00049 0.00503 -0.03466 -0.02964 2.87534 D17 0.88842 -0.00011 0.00587 -0.02970 -0.02384 0.86459 D18 -1.24948 -0.00016 0.00562 -0.02872 -0.02310 -1.27258 D19 -1.16633 -0.00019 0.00050 -0.02727 -0.02676 -1.19309 D20 3.01551 -0.00023 0.00013 -0.02741 -0.02728 2.98823 D21 0.93630 -0.00022 0.00043 -0.02763 -0.02720 0.90910 D22 0.94345 -0.00029 0.00040 -0.02838 -0.02798 0.91548 D23 -1.15790 -0.00033 0.00003 -0.02852 -0.02849 -1.18639 D24 3.04608 -0.00032 0.00033 -0.02874 -0.02842 3.01766 D25 3.12466 0.00036 0.00071 -0.01884 -0.01812 3.10654 D26 1.02331 0.00032 0.00034 -0.01898 -0.01864 1.00467 D27 -1.05590 0.00033 0.00064 -0.01920 -0.01856 -1.07446 D28 -1.09793 -0.00035 0.00355 -0.03150 -0.02795 -1.12588 D29 -3.10332 -0.00010 0.00435 -0.02816 -0.02381 -3.12713 D30 1.05550 0.00007 0.00504 -0.02554 -0.02050 1.03499 D31 1.01648 0.00006 0.00407 -0.02447 -0.02040 0.99609 D32 -0.98890 0.00031 0.00487 -0.02113 -0.01626 -1.00516 D33 -3.11327 0.00048 0.00556 -0.01851 -0.01295 -3.12622 D34 3.07078 -0.00050 0.00285 -0.03095 -0.02810 3.04269 D35 1.06540 -0.00025 0.00365 -0.02762 -0.02396 1.04144 D36 -1.05897 -0.00008 0.00434 -0.02499 -0.02065 -1.07962 D37 1.01711 -0.00014 0.00068 -0.02117 -0.02049 0.99661 D38 -1.06775 -0.00012 0.00040 -0.02045 -0.02005 -1.08780 D39 3.11678 -0.00008 0.00039 -0.01969 -0.01931 3.09747 D40 -3.11166 0.00012 0.00218 -0.01612 -0.01394 -3.12559 D41 1.08668 0.00014 0.00189 -0.01539 -0.01350 1.07318 D42 -1.01199 0.00019 0.00188 -0.01464 -0.01275 -1.02474 D43 -1.08970 -0.00024 0.00125 -0.02046 -0.01921 -1.10892 D44 3.10863 -0.00022 0.00097 -0.01974 -0.01877 3.08986 D45 1.00997 -0.00017 0.00096 -0.01899 -0.01803 0.99194 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.118882 0.001800 NO RMS Displacement 0.028372 0.001200 NO Predicted change in Energy=-7.494315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.001803 -1.775207 -0.440842 2 6 0 -2.120453 -0.699464 -0.332887 3 1 0 -2.431173 -0.270733 -1.285015 4 1 0 -2.885265 -0.495443 0.413786 5 6 0 -0.776512 -0.043847 0.077174 6 6 0 0.300111 -0.470818 -0.948022 7 1 0 -0.081070 -0.241930 -1.946076 8 1 0 0.398798 -1.556068 -0.878935 9 6 0 1.669837 0.179735 -0.773266 10 1 0 1.591923 1.255763 -0.941489 11 1 0 2.319203 -0.198211 -1.565758 12 6 0 2.320622 -0.084390 0.577519 13 1 0 2.423234 -1.154550 0.759425 14 1 0 1.725083 0.326262 1.394843 15 1 0 3.311834 0.366043 0.627865 16 6 0 -0.944713 1.474147 0.167475 17 1 0 -1.109878 1.910570 -0.818438 18 1 0 -0.057631 1.932064 0.601927 19 1 0 -1.794359 1.715884 0.804542 20 8 0 -0.524263 -0.598232 1.305146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087637 0.000000 3 H 1.777759 1.089451 0.000000 4 H 1.774454 1.088155 1.772743 0.000000 5 C 2.183412 1.550536 2.155212 2.182679 0.000000 6 C 2.693969 2.507947 2.759258 3.464353 1.546753 7 H 2.881993 2.640227 2.441478 3.673789 2.148585 8 H 2.450068 2.716352 3.134601 3.685257 2.140633 9 C 4.172918 3.915766 4.157294 4.755408 2.599588 10 H 4.727821 4.239699 4.316654 4.994868 2.887238 11 H 4.735340 4.634843 4.759217 5.576148 3.508062 12 C 4.751766 4.574965 5.107182 5.224656 3.137551 13 H 4.626749 4.695247 5.340986 5.360415 3.455069 14 H 4.655706 4.338815 4.981216 4.784661 2.851528 15 H 5.827678 5.618550 6.086602 6.260354 4.145581 16 C 3.470705 2.521371 2.713650 2.775914 1.529952 17 H 3.810913 2.840651 2.592605 3.234080 2.175546 18 H 4.314050 3.471894 3.747875 3.731448 2.167113 19 H 3.712375 2.689607 2.952698 2.496544 2.159104 20 O 2.572327 2.289372 3.233032 2.525751 1.370725 6 7 8 9 10 6 C 0.000000 7 H 1.092612 0.000000 8 H 1.091916 1.759552 0.000000 9 C 1.526404 2.149177 2.154000 0.000000 10 H 2.156363 2.459916 3.055136 1.091882 0.000000 11 H 2.129001 2.430610 2.450195 1.092045 1.741461 12 C 2.561068 3.487331 2.824978 1.522466 2.152765 13 H 2.809007 3.797914 2.635106 2.167271 3.064929 14 H 2.855679 3.840153 3.236088 2.173757 2.517966 15 H 3.500605 4.301931 3.801413 2.166572 2.492502 16 C 2.564528 2.856204 3.475946 3.065350 2.777052 17 H 2.770535 2.638801 3.781183 3.274851 2.782740 18 H 2.881694 3.349496 3.816850 2.818858 2.358081 19 H 3.498563 3.786066 4.283655 4.104861 3.837609 20 O 2.402622 3.300578 2.557284 3.120754 3.600404 11 12 13 14 15 11 H 0.000000 12 C 2.146297 0.000000 13 H 2.516323 1.090349 0.000000 14 H 3.064834 1.091476 1.756124 0.000000 15 H 2.472990 1.089921 1.766104 1.762843 0.000000 16 C 4.056356 3.641371 4.313180 3.154661 4.422448 17 H 4.094391 4.206767 4.936344 3.930096 4.901928 18 H 3.858273 3.118136 3.963166 2.526933 3.715696 19 H 5.118932 4.497287 5.101913 3.829619 5.284552 20 O 4.060468 2.981081 3.048777 2.433576 4.013001 16 17 18 19 20 16 C 0.000000 17 H 1.090765 0.000000 18 H 1.088738 1.767801 0.000000 19 H 1.089123 1.772140 1.761820 0.000000 20 O 2.401214 3.338658 2.667332 2.686797 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 -2.054427 -1.457269 0.972954 2 6 0 -2.138055 -0.663791 0.233797 3 1 0 -2.427721 -1.090219 -0.725973 4 1 0 -2.900866 0.044244 0.551425 5 6 0 -0.775987 0.054599 0.052556 6 6 0 0.292998 -1.014972 -0.272613 7 1 0 -0.073401 -1.606683 -1.114890 8 1 0 0.355124 -1.681491 0.590042 9 6 0 1.682310 -0.477000 -0.604737 10 1 0 1.641332 0.108659 -1.525351 11 1 0 2.324288 -1.332371 -0.825572 12 6 0 2.314527 0.351733 0.504950 13 1 0 2.380289 -0.220191 1.430930 14 1 0 1.727258 1.246447 0.719245 15 1 0 3.319769 0.670464 0.229583 16 6 0 -0.894335 1.127729 -1.031482 17 1 0 -1.038039 0.678590 -2.015042 18 1 0 0.004404 1.741488 -1.061794 19 1 0 -1.739914 1.779808 -0.817057 20 8 0 -0.550855 0.606092 1.287084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0284290 1.7621531 1.7292975 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 332.3899882496 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 = 332.3768783838 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.40D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998702 0.050824 0.003232 0.000100 Ang= 5.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -311.650886222 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033049 -0.000173462 -0.000085263 2 6 -0.000489287 -0.000326964 0.000131204 3 1 -0.000035241 0.000096261 -0.000153556 4 1 -0.000078346 -0.000024793 0.000080725 5 6 0.001453906 -0.000589843 0.000386969 6 6 -0.000278379 0.000388884 -0.000039979 7 1 0.000119141 0.000021744 -0.000203846 8 1 -0.000134498 -0.000197045 0.000079164 9 6 -0.000171644 -0.000028966 0.000076601 10 1 -0.000163757 0.000361238 0.000112920 11 1 0.000079727 -0.000060532 -0.000184713 12 6 -0.000250789 -0.000061836 -0.000025033 13 1 -0.000015130 -0.000162292 0.000040547 14 1 0.000005553 -0.000008421 0.000220858 15 1 0.000103393 0.000068448 0.000035767 16 6 -0.000107319 0.000131444 -0.000019952 17 1 -0.000013833 0.000018817 -0.000164767 18 1 0.000326776 0.000036626 -0.000075364 19 1 -0.000101226 0.000091877 0.000091612 20 8 -0.000215998 0.000418814 -0.000303893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453906 RMS 0.000268769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172602 RMS 0.000229927 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.18D-05 DEPred=-7.49D-05 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.4853D-01 4.1715D-01 Trust test= 5.57D-01 RLast= 1.39D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00234 0.00255 0.00322 0.00362 Eigenvalues --- 0.03171 0.03328 0.04283 0.04728 0.04870 Eigenvalues --- 0.05431 0.05461 0.05488 0.05533 0.05577 Eigenvalues --- 0.05798 0.05897 0.07563 0.08607 0.08723 Eigenvalues --- 0.12347 0.12492 0.15777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16073 0.17769 0.18074 0.21924 0.24403 Eigenvalues --- 0.26793 0.28107 0.28520 0.29216 0.32730 Eigenvalues --- 0.33145 0.33779 0.33847 0.33939 0.33974 Eigenvalues --- 0.34011 0.34022 0.34074 0.34131 0.34190 Eigenvalues --- 0.34314 0.34419 0.34588 0.47466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.14064205D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70186 0.29814 Iteration 1 RMS(Cart)= 0.02194866 RMS(Int)= 0.00013289 Iteration 2 RMS(Cart)= 0.00019601 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00018 0.00007 0.00009 0.00015 2.05549 R2 2.05876 0.00018 0.00016 -0.00005 0.00011 2.05887 R3 2.05631 0.00011 0.00011 -0.00011 0.00000 2.05632 R4 2.93009 0.00074 -0.00048 0.00213 0.00165 2.93174 R5 2.92294 -0.00065 -0.00185 0.00070 -0.00115 2.92179 R6 2.89119 0.00025 -0.00115 0.00191 0.00077 2.89196 R7 2.59030 -0.00048 0.00045 -0.00155 -0.00110 2.58920 R8 2.06474 0.00015 0.00009 -0.00001 0.00008 2.06482 R9 2.06342 0.00019 0.00010 0.00006 0.00017 2.06359 R10 2.88449 -0.00029 -0.00121 0.00077 -0.00044 2.88404 R11 2.06336 0.00035 0.00021 0.00021 0.00042 2.06378 R12 2.06367 0.00020 0.00024 -0.00014 0.00010 2.06376 R13 2.87704 0.00020 -0.00078 0.00128 0.00050 2.87754 R14 2.06046 0.00016 0.00017 -0.00010 0.00007 2.06053 R15 2.06259 0.00016 0.00011 -0.00001 0.00010 2.06269 R16 2.05965 0.00012 0.00016 -0.00018 -0.00002 2.05964 R17 2.06125 0.00016 0.00009 0.00002 0.00010 2.06135 R18 2.05742 0.00025 0.00032 -0.00013 0.00019 2.05761 R19 2.05814 0.00015 0.00016 -0.00009 0.00006 2.05821 A1 1.91091 -0.00003 0.00042 -0.00079 -0.00037 1.91054 A2 1.90734 -0.00004 0.00027 -0.00040 -0.00012 1.90721 A3 1.92826 0.00010 -0.00024 0.00073 0.00049 1.92876 A4 1.90228 0.00001 0.00026 -0.00033 -0.00007 1.90221 A5 1.88803 -0.00006 -0.00009 -0.00026 -0.00035 1.88768 A6 1.92672 0.00003 -0.00061 0.00101 0.00040 1.92712 A7 1.88736 0.00028 0.00043 0.00067 0.00110 1.88846 A8 1.91755 0.00020 0.00116 -0.00102 0.00014 1.91769 A9 1.79816 -0.00018 0.00155 -0.00225 -0.00070 1.79747 A10 1.97092 -0.00053 -0.00149 -0.00031 -0.00180 1.96912 A11 1.93269 0.00022 -0.00132 0.00300 0.00168 1.93437 A12 1.94834 0.00006 -0.00001 -0.00027 -0.00027 1.94808 A13 1.88051 0.00045 -0.00031 0.00217 0.00188 1.88238 A14 1.87060 0.00029 0.00080 -0.00110 -0.00030 1.87030 A15 2.01648 -0.00117 -0.00282 0.00012 -0.00269 2.01378 A16 1.87290 -0.00017 0.00128 -0.00116 0.00012 1.87302 A17 1.90536 0.00030 0.00014 0.00087 0.00102 1.90638 A18 1.91267 0.00036 0.00116 -0.00101 0.00015 1.91282 A19 1.91595 0.00008 -0.00028 0.00009 -0.00019 1.91576 A20 1.87865 0.00015 0.00026 0.00016 0.00042 1.87906 A21 1.99459 -0.00046 -0.00135 0.00015 -0.00120 1.99338 A22 1.84595 -0.00002 0.00105 -0.00052 0.00053 1.84647 A23 1.91576 0.00016 -0.00077 0.00135 0.00058 1.91634 A24 1.90672 0.00013 0.00132 -0.00132 0.00000 1.90672 A25 1.93748 -0.00005 -0.00022 0.00003 -0.00019 1.93729 A26 1.94538 0.00021 -0.00045 0.00150 0.00104 1.94642 A27 1.93695 0.00000 -0.00073 0.00105 0.00033 1.93728 A28 1.87097 -0.00009 0.00046 -0.00103 -0.00058 1.87040 A29 1.88844 0.00001 0.00022 -0.00029 -0.00007 1.88837 A30 1.88193 -0.00009 0.00080 -0.00141 -0.00060 1.88132 A31 1.93936 -0.00009 -0.00004 -0.00063 -0.00067 1.93870 A32 1.92974 -0.00015 -0.00059 0.00005 -0.00054 1.92920 A33 1.91826 0.00016 -0.00033 0.00143 0.00110 1.91935 A34 1.89207 0.00003 0.00021 -0.00078 -0.00057 1.89150 A35 1.89840 0.00000 0.00030 -0.00018 0.00012 1.89852 A36 1.88479 0.00007 0.00048 0.00009 0.00057 1.88536 D1 0.94192 0.00017 0.00444 -0.01212 -0.00768 0.93424 D2 3.10013 -0.00017 0.00361 -0.01271 -0.00910 3.09103 D3 -1.10483 -0.00011 0.00500 -0.01472 -0.00972 -1.11455 D4 -1.14952 0.00019 0.00413 -0.01144 -0.00731 -1.15683 D5 1.00869 -0.00016 0.00330 -0.01202 -0.00873 0.99996 D6 3.08692 -0.00009 0.00468 -0.01403 -0.00935 3.07756 D7 3.05365 0.00020 0.00422 -0.01147 -0.00724 3.04640 D8 -1.07133 -0.00015 0.00339 -0.01206 -0.00867 -1.07999 D9 1.00690 -0.00009 0.00478 -0.01407 -0.00929 0.99761 D10 0.91730 0.00019 0.00744 0.01664 0.02408 0.94138 D11 -1.09345 0.00002 0.00571 0.01746 0.02317 -1.07029 D12 3.05257 0.00012 0.00549 0.01952 0.02500 3.07757 D13 -1.20836 0.00008 0.00664 0.01765 0.02430 -1.18407 D14 3.06407 -0.00008 0.00491 0.01848 0.02339 3.08746 D15 0.92691 0.00002 0.00469 0.02054 0.02522 0.95213 D16 2.87534 0.00024 0.00884 0.01586 0.02470 2.90005 D17 0.86459 0.00008 0.00711 0.01669 0.02380 0.88838 D18 -1.27258 0.00018 0.00689 0.01874 0.02563 -1.24695 D19 -1.19309 -0.00008 0.00798 -0.00013 0.00785 -1.18524 D20 2.98823 0.00005 0.00813 0.00122 0.00936 2.99759 D21 0.90910 -0.00004 0.00811 0.00018 0.00829 0.91739 D22 0.91548 0.00006 0.00834 -0.00020 0.00814 0.92361 D23 -1.18639 0.00019 0.00850 0.00115 0.00965 -1.17674 D24 3.01766 0.00010 0.00847 0.00011 0.00858 3.02624 D25 3.10654 -0.00001 0.00540 0.00336 0.00876 3.11530 D26 1.00467 0.00012 0.00556 0.00472 0.01027 1.01495 D27 -1.07446 0.00003 0.00553 0.00367 0.00921 -1.06525 D28 -1.12588 0.00007 0.00833 0.00393 0.01227 -1.11362 D29 -3.12713 -0.00003 0.00710 0.00441 0.01151 -3.11562 D30 1.03499 0.00000 0.00611 0.00589 0.01200 1.04700 D31 0.99609 0.00006 0.00608 0.00754 0.01362 1.00971 D32 -1.00516 -0.00004 0.00485 0.00802 0.01287 -0.99229 D33 -3.12622 0.00000 0.00386 0.00950 0.01336 -3.11286 D34 3.04269 0.00024 0.00838 0.00607 0.01444 3.05713 D35 1.04144 0.00014 0.00714 0.00655 0.01369 1.05513 D36 -1.07962 0.00017 0.00616 0.00802 0.01418 -1.06545 D37 0.99661 0.00003 0.00611 -0.00785 -0.00173 0.99488 D38 -1.08780 0.00004 0.00598 -0.00755 -0.00157 -1.08937 D39 3.09747 0.00002 0.00576 -0.00749 -0.00173 3.09574 D40 -3.12559 -0.00008 0.00415 -0.00657 -0.00241 -3.12800 D41 1.07318 -0.00007 0.00402 -0.00627 -0.00225 1.07093 D42 -1.02474 -0.00009 0.00380 -0.00621 -0.00241 -1.02715 D43 -1.10892 0.00006 0.00573 -0.00718 -0.00146 -1.11037 D44 3.08986 0.00007 0.00560 -0.00689 -0.00129 3.08856 D45 0.99194 0.00005 0.00537 -0.00683 -0.00145 0.99049 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.069775 0.001800 NO RMS Displacement 0.021938 0.001200 NO Predicted change in Energy=-2.361671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.984135 -1.781910 -0.426941 2 6 0 -2.114682 -0.707219 -0.321453 3 1 0 -2.438564 -0.285734 -1.272495 4 1 0 -2.875798 -0.509950 0.430792 5 6 0 -0.774688 -0.033183 0.074739 6 6 0 0.301458 -0.458197 -0.950851 7 1 0 -0.074872 -0.221262 -1.948916 8 1 0 0.395110 -1.544371 -0.888181 9 6 0 1.672743 0.185378 -0.764889 10 1 0 1.597135 1.264845 -0.912286 11 1 0 2.321046 -0.179154 -1.564573 12 6 0 2.322587 -0.107156 0.580782 13 1 0 2.420317 -1.181081 0.742269 14 1 0 1.729640 0.290155 1.406612 15 1 0 3.315850 0.337656 0.639761 16 6 0 -0.957575 1.484400 0.148803 17 1 0 -1.139674 1.906359 -0.840478 18 1 0 -0.068967 1.956336 0.565003 19 1 0 -1.801143 1.726381 0.793863 20 8 0 -0.512263 -0.570718 1.307414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087719 0.000000 3 H 1.777642 1.089509 0.000000 4 H 1.774444 1.088156 1.772747 0.000000 5 C 2.184603 1.551411 2.155761 2.183745 0.000000 6 C 2.692700 2.509160 2.764222 3.465050 1.546144 7 H 2.897812 2.654358 2.459420 3.686670 2.149488 8 H 2.435153 2.705745 3.124351 3.675398 2.139937 9 C 4.166196 3.916370 4.169228 4.754194 2.596664 10 H 4.726920 4.244491 4.338308 4.996087 2.878306 11 H 4.732612 4.636796 4.769754 5.576566 3.506027 12 C 4.729499 4.567653 5.112249 5.216123 3.139214 13 H 4.596438 4.682122 5.335696 5.347548 3.459960 14 H 4.631145 4.331256 4.988306 4.775192 2.854837 15 H 5.806915 5.613054 6.095788 6.252888 4.145995 16 C 3.471900 2.522544 2.710497 2.781462 1.530357 17 H 3.806239 2.837396 2.584381 3.235553 2.175468 18 H 4.315821 3.473511 3.744098 3.738834 2.167162 19 H 3.719134 2.695300 2.953769 2.507565 2.160281 20 O 2.577088 2.289014 3.232303 2.521597 1.370145 6 7 8 9 10 6 C 0.000000 7 H 1.092656 0.000000 8 H 1.092004 1.759733 0.000000 9 C 1.526169 2.149752 2.153968 0.000000 10 H 2.156186 2.465507 3.055673 1.092104 0.000000 11 H 2.129144 2.426914 2.455718 1.092097 1.742028 12 C 2.560095 3.487148 2.817553 1.522729 2.153583 13 H 2.806917 3.793376 2.625226 2.167396 3.065573 14 H 2.856110 3.844136 3.226846 2.174772 2.518902 15 H 3.499998 4.302399 3.795702 2.167033 2.494496 16 C 2.562828 2.844094 3.475420 3.072599 2.775006 17 H 2.771312 2.624731 3.776953 3.298057 2.811907 18 H 2.874891 3.325922 3.818647 2.817527 2.331617 19 H 3.498190 3.781026 4.283761 4.107588 3.830437 20 O 2.403032 3.304106 2.567482 3.104895 3.570143 11 12 13 14 15 11 H 0.000000 12 C 2.146564 0.000000 13 H 2.516989 1.090387 0.000000 14 H 3.065608 1.091530 1.755825 0.000000 15 H 2.473018 1.089912 1.766083 1.762492 0.000000 16 C 4.056159 3.671392 4.343633 3.198348 4.451767 17 H 4.104907 4.249879 4.971007 3.986790 4.950115 18 H 3.848061 3.158762 4.008909 2.592191 3.752693 19 H 5.117199 4.518009 5.126082 3.860652 5.304331 20 O 4.053304 2.962981 3.048272 2.403555 3.990659 16 17 18 19 20 16 C 0.000000 17 H 1.090819 0.000000 18 H 1.088839 1.767565 0.000000 19 H 1.089157 1.772287 1.762296 0.000000 20 O 2.400873 3.338112 2.670896 2.683581 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 -2.026673 -1.542500 0.875529 2 6 0 -2.130134 -0.691262 0.206335 3 1 0 -2.438136 -1.039400 -0.779040 4 1 0 -2.889837 -0.017338 0.597182 5 6 0 -0.775356 0.049516 0.055664 6 6 0 0.294845 -0.982609 -0.368540 7 1 0 -0.070080 -1.495790 -1.261497 8 1 0 0.360253 -1.725342 0.429295 9 6 0 1.681215 -0.409638 -0.649390 10 1 0 1.634113 0.269407 -1.503422 11 1 0 2.324097 -1.235502 -0.961362 12 6 0 2.316324 0.299590 0.539027 13 1 0 2.385609 -0.366041 1.399886 14 1 0 1.729485 1.166381 0.848430 15 1 0 3.320360 0.646843 0.295641 16 6 0 -0.919605 1.199761 -0.943397 17 1 0 -1.085661 0.823410 -1.953679 18 1 0 -0.021351 1.815123 -0.949670 19 1 0 -1.760026 1.833120 -0.662665 20 8 0 -0.533235 0.509434 1.323398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0277930 1.7622635 1.7295989 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 332.4132131016 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 = 332.4001465291 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.41D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999154 -0.040984 -0.003070 -0.001656 Ang= -4.71 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) = -311.650906240 A.U. after 17 cycles NFock= 17 Conv=0.12D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006760 -0.000105883 0.000020072 2 6 -0.000257481 -0.000173393 -0.000016583 3 1 -0.000014594 0.000077768 -0.000155692 4 1 -0.000047812 0.000072248 0.000069299 5 6 0.000746148 -0.000145506 0.000220060 6 6 -0.000242862 0.000074499 0.000214443 7 1 -0.000070589 0.000050172 -0.000068213 8 1 0.000066258 -0.000187017 -0.000010623 9 6 -0.000067412 0.000005643 0.000094085 10 1 -0.000021616 0.000160834 0.000047314 11 1 0.000077774 -0.000044998 -0.000140352 12 6 -0.000127252 0.000078182 -0.000051546 13 1 -0.000013114 -0.000138886 0.000005249 14 1 -0.000144944 0.000046226 0.000095370 15 1 0.000142752 0.000084173 -0.000041276 16 6 -0.000033982 0.000070689 -0.000093349 17 1 -0.000004861 0.000042419 -0.000128582 18 1 0.000216078 0.000024917 0.000061918 19 1 -0.000079708 0.000000327 0.000078048 20 8 -0.000129543 0.000007587 -0.000199642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746148 RMS 0.000145415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512698 RMS 0.000115329 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-05 DEPred=-2.36D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 8.4853D-01 2.7417D-01 Trust test= 8.48D-01 RLast= 9.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00220 0.00241 0.00266 0.00323 0.00554 Eigenvalues --- 0.03255 0.03436 0.04232 0.04741 0.04881 Eigenvalues --- 0.05331 0.05453 0.05488 0.05528 0.05580 Eigenvalues --- 0.05807 0.05849 0.07357 0.08594 0.08692 Eigenvalues --- 0.12354 0.12470 0.15481 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16095 0.17480 0.18003 0.21925 0.23406 Eigenvalues --- 0.25648 0.27597 0.28486 0.29162 0.32684 Eigenvalues --- 0.33660 0.33770 0.33919 0.33943 0.33973 Eigenvalues --- 0.33999 0.34022 0.34053 0.34135 0.34189 Eigenvalues --- 0.34321 0.34406 0.34947 0.46370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.92311935D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.68871 0.19009 0.12120 Iteration 1 RMS(Cart)= 0.00786922 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 0.00010 -0.00002 0.00035 0.00033 2.05582 R2 2.05887 0.00017 0.00003 0.00042 0.00045 2.05932 R3 2.05632 0.00009 0.00004 0.00023 0.00027 2.05659 R4 2.93174 0.00035 -0.00071 0.00231 0.00160 2.93334 R5 2.92179 -0.00041 -0.00039 -0.00033 -0.00073 2.92106 R6 2.89196 0.00012 -0.00071 0.00158 0.00088 2.89283 R7 2.58920 -0.00021 0.00052 -0.00096 -0.00044 2.58876 R8 2.06482 0.00010 0.00001 0.00030 0.00031 2.06513 R9 2.06359 0.00019 -0.00001 0.00052 0.00051 2.06410 R10 2.88404 -0.00006 -0.00035 0.00054 0.00019 2.88423 R11 2.06378 0.00015 -0.00005 0.00052 0.00048 2.06426 R12 2.06376 0.00016 0.00007 0.00038 0.00044 2.06421 R13 2.87754 -0.00007 -0.00047 0.00075 0.00028 2.87782 R14 2.06053 0.00014 0.00005 0.00033 0.00037 2.06091 R15 2.06269 0.00017 0.00001 0.00043 0.00045 2.06314 R16 2.05964 0.00016 0.00007 0.00035 0.00042 2.06006 R17 2.06135 0.00013 0.00000 0.00039 0.00039 2.06174 R18 2.05761 0.00021 0.00007 0.00044 0.00051 2.05812 R19 2.05821 0.00011 0.00004 0.00027 0.00031 2.05852 A1 1.91054 0.00002 0.00028 -0.00028 0.00001 1.91055 A2 1.90721 0.00003 0.00015 -0.00012 0.00003 1.90725 A3 1.92876 0.00002 -0.00025 0.00057 0.00032 1.92908 A4 1.90221 0.00003 0.00013 -0.00018 -0.00005 1.90216 A5 1.88768 -0.00005 0.00007 -0.00030 -0.00023 1.88745 A6 1.92712 -0.00006 -0.00037 0.00028 -0.00009 1.92703 A7 1.88846 0.00013 -0.00017 0.00077 0.00060 1.88906 A8 1.91769 0.00007 0.00043 -0.00045 -0.00002 1.91767 A9 1.79747 -0.00009 0.00085 -0.00131 -0.00046 1.79701 A10 1.96912 -0.00025 -0.00005 -0.00123 -0.00127 1.96785 A11 1.93437 0.00009 -0.00106 0.00211 0.00105 1.93542 A12 1.94808 0.00007 0.00008 0.00011 0.00020 1.94828 A13 1.88238 0.00013 -0.00071 0.00096 0.00025 1.88263 A14 1.87030 0.00019 0.00042 0.00039 0.00081 1.87110 A15 2.01378 -0.00051 -0.00031 -0.00148 -0.00178 2.01200 A16 1.87302 -0.00007 0.00048 -0.00030 0.00019 1.87321 A17 1.90638 0.00011 -0.00026 0.00019 -0.00007 1.90631 A18 1.91282 0.00017 0.00042 0.00031 0.00073 1.91355 A19 1.91576 0.00005 -0.00006 -0.00020 -0.00026 1.91550 A20 1.87906 0.00004 -0.00002 0.00053 0.00051 1.87957 A21 1.99338 -0.00015 -0.00018 -0.00033 -0.00050 1.99288 A22 1.84647 -0.00001 0.00026 -0.00008 0.00018 1.84665 A23 1.91634 -0.00002 -0.00049 0.00006 -0.00043 1.91590 A24 1.90672 0.00010 0.00054 0.00005 0.00059 1.90731 A25 1.93729 -0.00001 -0.00003 -0.00003 -0.00006 1.93723 A26 1.94642 -0.00006 -0.00051 0.00058 0.00007 1.94649 A27 1.93728 -0.00005 -0.00040 0.00041 0.00002 1.93730 A28 1.87040 0.00002 0.00036 -0.00058 -0.00022 1.87018 A29 1.88837 0.00004 0.00011 0.00004 0.00015 1.88852 A30 1.88132 0.00007 0.00051 -0.00048 0.00004 1.88136 A31 1.93870 0.00001 0.00019 -0.00023 -0.00004 1.93865 A32 1.92920 -0.00011 -0.00007 -0.00046 -0.00053 1.92867 A33 1.91935 -0.00001 -0.00048 0.00082 0.00034 1.91969 A34 1.89150 0.00004 0.00026 -0.00043 -0.00017 1.89133 A35 1.89852 0.00003 0.00008 0.00011 0.00020 1.89872 A36 1.88536 0.00006 0.00002 0.00020 0.00022 1.88558 D1 0.93424 0.00012 0.00420 -0.00058 0.00361 0.93785 D2 3.09103 -0.00006 0.00430 -0.00189 0.00241 3.09344 D3 -1.11455 0.00001 0.00506 -0.00267 0.00239 -1.11217 D4 -1.15683 0.00010 0.00395 -0.00040 0.00355 -1.15327 D5 0.99996 -0.00007 0.00406 -0.00170 0.00236 1.00232 D6 3.07756 -0.00001 0.00481 -0.00249 0.00233 3.07989 D7 3.04640 0.00012 0.00397 -0.00017 0.00381 3.05021 D8 -1.07999 -0.00005 0.00408 -0.00147 0.00261 -1.07739 D9 0.99761 0.00001 0.00483 -0.00225 0.00258 1.00019 D10 0.94138 0.00001 -0.00447 -0.00508 -0.00955 0.93183 D11 -1.07029 -0.00007 -0.00489 -0.00541 -0.01030 -1.08058 D12 3.07757 -0.00009 -0.00555 -0.00512 -0.01067 3.06690 D13 -1.18407 -0.00001 -0.00486 -0.00426 -0.00912 -1.19319 D14 3.08746 -0.00009 -0.00528 -0.00458 -0.00987 3.07759 D15 0.95213 -0.00011 -0.00594 -0.00429 -0.01024 0.94189 D16 2.90005 0.00002 -0.00410 -0.00514 -0.00923 2.89081 D17 0.88838 -0.00006 -0.00452 -0.00546 -0.00998 0.87841 D18 -1.24695 -0.00008 -0.00518 -0.00517 -0.01035 -1.25729 D19 -1.18524 -0.00004 0.00080 0.00109 0.00189 -1.18335 D20 2.99759 -0.00001 0.00039 0.00210 0.00249 3.00008 D21 0.91739 -0.00001 0.00072 0.00162 0.00234 0.91973 D22 0.92361 0.00001 0.00086 0.00094 0.00179 0.92541 D23 -1.17674 0.00004 0.00045 0.00194 0.00239 -1.17435 D24 3.02624 0.00004 0.00077 0.00147 0.00224 3.02848 D25 3.11530 -0.00001 -0.00053 0.00288 0.00235 3.11765 D26 1.01495 0.00001 -0.00094 0.00389 0.00295 1.01790 D27 -1.06525 0.00002 -0.00062 0.00341 0.00280 -1.06246 D28 -1.11362 0.00006 -0.00043 -0.00035 -0.00078 -1.11440 D29 -3.11562 0.00003 -0.00070 -0.00044 -0.00114 -3.11675 D30 1.04700 -0.00003 -0.00125 -0.00068 -0.00193 1.04507 D31 1.00971 -0.00003 -0.00177 0.00000 -0.00176 1.00795 D32 -0.99229 -0.00007 -0.00204 -0.00008 -0.00211 -0.99440 D33 -3.11286 -0.00013 -0.00259 -0.00032 -0.00291 -3.11577 D34 3.05713 0.00005 -0.00109 -0.00007 -0.00116 3.05597 D35 1.05513 0.00001 -0.00136 -0.00015 -0.00151 1.05362 D36 -1.06545 -0.00005 -0.00191 -0.00039 -0.00230 -1.06775 D37 0.99488 0.00002 0.00302 -0.00273 0.00030 0.99518 D38 -1.08937 0.00004 0.00292 -0.00236 0.00056 -1.08881 D39 3.09574 0.00003 0.00288 -0.00242 0.00045 3.09619 D40 -3.12800 -0.00004 0.00244 -0.00319 -0.00075 -3.12876 D41 1.07093 -0.00002 0.00234 -0.00282 -0.00049 1.07044 D42 -1.02715 -0.00003 0.00230 -0.00289 -0.00059 -1.02774 D43 -1.11037 0.00000 0.00278 -0.00323 -0.00045 -1.11082 D44 3.08856 0.00002 0.00268 -0.00286 -0.00018 3.08838 D45 0.99049 0.00001 0.00264 -0.00293 -0.00029 0.99020 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.023055 0.001800 NO RMS Displacement 0.007873 0.001200 NO Predicted change in Energy=-5.131001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.993256 -1.780592 -0.431029 2 6 0 -2.117700 -0.705073 -0.324792 3 1 0 -2.436975 -0.280680 -1.276372 4 1 0 -2.879477 -0.503951 0.425971 5 6 0 -0.774114 -0.038533 0.075216 6 6 0 0.301119 -0.463863 -0.950622 7 1 0 -0.076970 -0.230260 -1.948989 8 1 0 0.398237 -1.549855 -0.885429 9 6 0 1.670107 0.185502 -0.767049 10 1 0 1.590174 1.264378 -0.918311 11 1 0 2.320349 -0.179472 -1.565275 12 6 0 2.319915 -0.099045 0.580516 13 1 0 2.421415 -1.172126 0.746559 14 1 0 1.724599 0.299381 1.404416 15 1 0 3.311638 0.349856 0.638560 16 6 0 -0.949620 1.480175 0.153567 17 1 0 -1.130354 1.905753 -0.834640 18 1 0 -0.057747 1.946295 0.570042 19 1 0 -1.791357 1.724905 0.800256 20 8 0 -0.516454 -0.581221 1.306378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087893 0.000000 3 H 1.777983 1.089748 0.000000 4 H 1.774724 1.088301 1.773028 0.000000 5 C 2.185717 1.552258 2.156509 2.184536 0.000000 6 C 2.695906 2.510086 2.763481 3.465950 1.545760 7 H 2.894803 2.651045 2.454502 3.683665 2.149458 8 H 2.445191 2.712547 3.130825 3.681996 2.140406 9 C 4.171170 3.916146 4.164715 4.753667 2.594960 10 H 4.727606 4.240205 4.328203 4.991178 2.876548 11 H 4.738912 4.638032 4.767163 5.577503 3.505250 12 C 4.738594 4.569385 5.109699 5.217424 3.135603 13 H 4.609367 4.687163 5.337685 5.352447 3.456464 14 H 4.638706 4.331553 4.984154 4.774957 2.850356 15 H 5.815903 5.614146 6.091887 6.253326 4.142653 16 C 3.473259 2.523598 2.712482 2.781242 1.530822 17 H 3.807445 2.837465 2.585125 3.233457 2.176003 18 H 4.317178 3.474751 3.745583 3.739870 2.167390 19 H 3.720932 2.697597 2.958307 2.508365 2.161060 20 O 2.576435 2.289114 3.232541 2.522888 1.369913 6 7 8 9 10 6 C 0.000000 7 H 1.092821 0.000000 8 H 1.092273 1.760202 0.000000 9 C 1.526270 2.149911 2.154792 0.000000 10 H 2.156276 2.464875 3.056420 1.092357 0.000000 11 H 2.129781 2.428365 2.456553 1.092331 1.742533 12 C 2.559886 3.487215 2.818988 1.522875 2.153585 13 H 2.806727 3.794077 2.626654 2.167632 3.065829 14 H 2.855703 3.843370 3.228358 2.175131 2.518799 15 H 3.500123 4.302860 3.797281 2.167342 2.494721 16 C 2.561810 2.847428 3.475243 3.063769 2.765148 17 H 2.770857 2.629437 3.778941 3.287311 2.796361 18 H 2.872293 3.329156 3.814365 2.806008 2.322896 19 H 3.497819 3.784196 4.284846 4.099748 3.821035 20 O 2.403383 3.303594 2.564943 3.109343 3.576781 11 12 13 14 15 11 H 0.000000 12 C 2.147298 0.000000 13 H 2.517966 1.090585 0.000000 14 H 3.066477 1.091767 1.756036 0.000000 15 H 2.473809 1.090135 1.766519 1.762888 0.000000 16 C 4.049882 3.655965 4.330153 3.179677 4.435218 17 H 4.097480 4.233939 4.958689 3.967942 4.931777 18 H 3.838464 3.136367 3.987725 2.566176 3.729084 19 H 5.111606 4.503069 5.113035 3.841754 5.287482 20 O 4.056507 2.967214 3.048548 2.409853 3.995895 16 17 18 19 20 16 C 0.000000 17 H 1.091025 0.000000 18 H 1.089109 1.767842 0.000000 19 H 1.089321 1.772715 1.762787 0.000000 20 O 2.401242 3.338544 2.672254 2.683236 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 -2.041662 -1.506535 0.917615 2 6 0 -2.134881 -0.677794 0.219037 3 1 0 -2.436356 -1.057612 -0.756873 4 1 0 -2.894428 0.012876 0.580233 5 6 0 -0.774386 0.051291 0.054741 6 6 0 0.293343 -0.998057 -0.330229 7 1 0 -0.072298 -1.543540 -1.203734 8 1 0 0.358015 -1.710903 0.494833 9 6 0 1.679889 -0.436353 -0.632687 10 1 0 1.632648 0.209614 -1.512311 11 1 0 2.323371 -1.273490 -0.912540 12 6 0 2.313740 0.319059 0.527803 13 1 0 2.382630 -0.312642 1.414134 14 1 0 1.726008 1.197004 0.803006 15 1 0 3.317952 0.657296 0.271776 16 6 0 -0.905414 1.170217 -0.981720 17 1 0 -1.068178 0.762679 -1.980597 18 1 0 -0.002431 1.778784 -1.002344 19 1 0 -1.743037 1.818141 -0.726371 20 8 0 -0.539497 0.549769 1.308938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0276309 1.7638954 1.7310329 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 332.4459677070 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 = 332.4328802967 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.41D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.016731 0.001345 0.001144 Ang= 1.93 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) = -311.650909541 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000056570 0.000016150 0.000022582 2 6 -0.000159916 -0.000042317 0.000001865 3 1 0.000050724 0.000023918 -0.000006335 4 1 0.000043557 0.000029595 0.000018141 5 6 0.000323036 -0.000014013 0.000100411 6 6 -0.000153605 0.000028234 0.000056875 7 1 0.000011587 0.000013519 0.000014177 8 1 0.000015352 -0.000003022 -0.000005714 9 6 0.000065047 -0.000008938 0.000015605 10 1 0.000018607 -0.000038678 0.000014921 11 1 0.000003643 -0.000006294 0.000012606 12 6 -0.000064044 0.000017579 -0.000018494 13 1 -0.000003434 -0.000014546 -0.000018285 14 1 -0.000016131 -0.000004728 -0.000005020 15 1 0.000002663 0.000012835 -0.000029075 16 6 -0.000093287 0.000020563 -0.000022721 17 1 0.000016382 -0.000026068 -0.000006210 18 1 -0.000025851 -0.000009063 0.000024121 19 1 0.000000560 -0.000046134 -0.000000325 20 8 -0.000091460 0.000051409 -0.000169124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323036 RMS 0.000064271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189250 RMS 0.000038539 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.30D-06 DEPred=-5.13D-06 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 8.4853D-01 9.7879D-02 Trust test= 6.43D-01 RLast= 3.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00250 0.00289 0.00324 0.00572 Eigenvalues --- 0.03226 0.03443 0.03982 0.04745 0.04848 Eigenvalues --- 0.05175 0.05452 0.05487 0.05526 0.05578 Eigenvalues --- 0.05784 0.05820 0.07388 0.08587 0.08665 Eigenvalues --- 0.12372 0.12474 0.15686 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16074 Eigenvalues --- 0.16227 0.17882 0.18294 0.21865 0.24624 Eigenvalues --- 0.25092 0.27438 0.28485 0.29400 0.32915 Eigenvalues --- 0.33350 0.33798 0.33826 0.33938 0.33973 Eigenvalues --- 0.34014 0.34036 0.34044 0.34130 0.34202 Eigenvalues --- 0.34346 0.34418 0.34587 0.45674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.74349816D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83929 0.13426 0.00999 0.01646 Iteration 1 RMS(Cart)= 0.00216132 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 -0.00001 -0.00005 0.00007 0.00002 2.05584 R2 2.05932 0.00000 -0.00007 0.00013 0.00007 2.05939 R3 2.05659 -0.00001 -0.00004 0.00004 0.00000 2.05659 R4 2.93334 -0.00001 -0.00033 0.00064 0.00032 2.93366 R5 2.92106 -0.00010 0.00004 -0.00064 -0.00059 2.92047 R6 2.89283 -0.00005 -0.00022 0.00027 0.00004 2.89288 R7 2.58876 -0.00019 0.00012 -0.00067 -0.00054 2.58822 R8 2.06513 -0.00001 -0.00005 0.00005 0.00000 2.06513 R9 2.06410 0.00000 -0.00008 0.00018 0.00010 2.06420 R10 2.88423 -0.00002 -0.00009 0.00003 -0.00006 2.88417 R11 2.06426 -0.00004 -0.00008 0.00006 -0.00002 2.06423 R12 2.06421 0.00000 -0.00006 0.00011 0.00005 2.06426 R13 2.87782 -0.00010 -0.00010 -0.00017 -0.00027 2.87755 R14 2.06091 0.00001 -0.00005 0.00013 0.00008 2.06098 R15 2.06314 0.00000 -0.00007 0.00015 0.00008 2.06322 R16 2.06006 0.00001 -0.00006 0.00013 0.00007 2.06013 R17 2.06174 -0.00001 -0.00006 0.00010 0.00004 2.06178 R18 2.05812 -0.00002 -0.00007 0.00012 0.00005 2.05817 R19 2.05852 -0.00001 -0.00004 0.00005 0.00001 2.05853 A1 1.91055 0.00006 0.00003 0.00026 0.00029 1.91084 A2 1.90725 0.00006 0.00001 0.00030 0.00031 1.90756 A3 1.92908 -0.00007 -0.00008 -0.00020 -0.00028 1.92880 A4 1.90216 0.00006 0.00002 0.00030 0.00033 1.90249 A5 1.88745 -0.00005 0.00004 -0.00040 -0.00036 1.88709 A6 1.92703 -0.00005 -0.00003 -0.00026 -0.00029 1.92674 A7 1.88906 -0.00001 -0.00010 0.00003 -0.00007 1.88899 A8 1.91767 -0.00009 0.00006 -0.00078 -0.00072 1.91695 A9 1.79701 -0.00001 0.00018 -0.00082 -0.00064 1.79636 A10 1.96785 0.00009 0.00017 0.00017 0.00034 1.96819 A11 1.93542 0.00000 -0.00029 0.00099 0.00071 1.93612 A12 1.94828 0.00000 -0.00003 0.00028 0.00026 1.94854 A13 1.88263 -0.00001 -0.00011 0.00034 0.00023 1.88286 A14 1.87110 0.00000 -0.00008 0.00016 0.00009 1.87119 A15 2.01200 0.00005 0.00020 -0.00049 -0.00029 2.01172 A16 1.87321 0.00001 0.00004 0.00003 0.00006 1.87327 A17 1.90631 0.00000 -0.00001 0.00013 0.00012 1.90643 A18 1.91355 -0.00004 -0.00006 -0.00013 -0.00019 1.91336 A19 1.91550 0.00003 0.00003 0.00004 0.00007 1.91557 A20 1.87957 0.00002 -0.00008 0.00036 0.00028 1.87985 A21 1.99288 -0.00006 0.00004 -0.00047 -0.00043 1.99245 A22 1.84665 -0.00001 0.00002 0.00011 0.00013 1.84678 A23 1.91590 0.00001 0.00001 -0.00016 -0.00015 1.91575 A24 1.90731 0.00001 -0.00002 0.00018 0.00016 1.90747 A25 1.93723 -0.00002 0.00000 -0.00015 -0.00015 1.93708 A26 1.94649 0.00000 -0.00006 0.00010 0.00004 1.94652 A27 1.93730 -0.00004 -0.00005 -0.00013 -0.00018 1.93711 A28 1.87018 0.00001 0.00008 -0.00005 0.00002 1.87020 A29 1.88852 0.00003 -0.00001 0.00015 0.00014 1.88866 A30 1.88136 0.00003 0.00005 0.00010 0.00016 1.88152 A31 1.93865 -0.00003 0.00002 -0.00017 -0.00015 1.93850 A32 1.92867 0.00002 0.00007 -0.00010 -0.00003 1.92864 A33 1.91969 -0.00006 -0.00010 -0.00017 -0.00027 1.91942 A34 1.89133 0.00002 0.00005 0.00010 0.00015 1.89149 A35 1.89872 0.00004 -0.00002 0.00026 0.00024 1.89896 A36 1.88558 0.00001 -0.00002 0.00009 0.00007 1.88565 D1 0.93785 -0.00002 -0.00013 0.00254 0.00241 0.94026 D2 3.09344 0.00004 0.00005 0.00228 0.00233 3.09577 D3 -1.11217 0.00000 0.00015 0.00180 0.00195 -1.11022 D4 -1.15327 -0.00001 -0.00015 0.00259 0.00244 -1.15083 D5 1.00232 0.00004 0.00003 0.00233 0.00236 1.00468 D6 3.07989 0.00000 0.00013 0.00185 0.00198 3.08188 D7 3.05021 -0.00002 -0.00019 0.00261 0.00242 3.05263 D8 -1.07739 0.00003 0.00000 0.00235 0.00235 -1.07504 D9 1.00019 -0.00001 0.00009 0.00187 0.00197 1.00215 D10 0.93183 0.00000 0.00131 0.00142 0.00273 0.93455 D11 -1.08058 -0.00001 0.00136 0.00114 0.00250 -1.07809 D12 3.06690 0.00001 0.00136 0.00151 0.00287 3.06977 D13 -1.19319 0.00005 0.00119 0.00227 0.00346 -1.18972 D14 3.07759 0.00005 0.00124 0.00199 0.00323 3.08082 D15 0.94189 0.00007 0.00124 0.00237 0.00360 0.94549 D16 2.89081 -0.00002 0.00132 0.00097 0.00229 2.89310 D17 0.87841 -0.00003 0.00137 0.00069 0.00205 0.88046 D18 -1.25729 0.00000 0.00137 0.00106 0.00243 -1.25487 D19 -1.18335 -0.00002 -0.00007 -0.00327 -0.00334 -1.18669 D20 3.00008 -0.00003 -0.00020 -0.00322 -0.00342 2.99666 D21 0.91973 -0.00002 -0.00015 -0.00317 -0.00332 0.91641 D22 0.92541 -0.00003 -0.00004 -0.00367 -0.00371 0.92170 D23 -1.17435 -0.00005 -0.00017 -0.00361 -0.00378 -1.17813 D24 3.02848 -0.00004 -0.00012 -0.00356 -0.00368 3.02480 D25 3.11765 0.00004 -0.00031 -0.00197 -0.00228 3.11537 D26 1.01790 0.00002 -0.00044 -0.00192 -0.00236 1.01554 D27 -1.06246 0.00003 -0.00039 -0.00187 -0.00225 -1.06471 D28 -1.11440 0.00000 0.00026 -0.00155 -0.00128 -1.11569 D29 -3.11675 -0.00002 0.00027 -0.00189 -0.00162 -3.11837 D30 1.04507 -0.00001 0.00033 -0.00208 -0.00175 1.04332 D31 1.00795 0.00002 0.00026 -0.00135 -0.00109 1.00686 D32 -0.99440 0.00000 0.00027 -0.00169 -0.00143 -0.99583 D33 -3.11577 0.00000 0.00033 -0.00188 -0.00155 -3.11732 D34 3.05597 0.00000 0.00027 -0.00132 -0.00105 3.05492 D35 1.05362 -0.00001 0.00027 -0.00166 -0.00139 1.05223 D36 -1.06775 -0.00001 0.00033 -0.00185 -0.00151 -1.06926 D37 0.99518 0.00001 0.00034 0.00037 0.00070 0.99588 D38 -1.08881 0.00000 0.00028 0.00047 0.00075 -1.08806 D39 3.09619 0.00000 0.00029 0.00036 0.00066 3.09685 D40 -3.12876 0.00000 0.00041 -0.00006 0.00036 -3.12840 D41 1.07044 0.00000 0.00036 0.00005 0.00041 1.07085 D42 -1.02774 0.00000 0.00037 -0.00006 0.00031 -1.02743 D43 -1.11082 0.00001 0.00043 0.00009 0.00052 -1.11030 D44 3.08838 0.00001 0.00037 0.00019 0.00057 3.08895 D45 0.99020 0.00000 0.00038 0.00009 0.00047 0.99067 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007951 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-8.146221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.991554 -1.781360 -0.426822 2 6 0 -2.116562 -0.705647 -0.323157 3 1 0 -2.435778 -0.283353 -1.275731 4 1 0 -2.878069 -0.502788 0.427412 5 6 0 -0.772943 -0.037748 0.075114 6 6 0 0.301146 -0.462370 -0.951742 7 1 0 -0.077004 -0.226872 -1.949641 8 1 0 0.397483 -1.548587 -0.888253 9 6 0 1.670729 0.185429 -0.767346 10 1 0 1.592044 1.264482 -0.917921 11 1 0 2.321172 -0.179819 -1.565319 12 6 0 2.318973 -0.100476 0.580524 13 1 0 2.419551 -1.173810 0.745757 14 1 0 1.723086 0.297705 1.404185 15 1 0 3.310961 0.347788 0.639658 16 6 0 -0.950728 1.480747 0.152896 17 1 0 -1.129860 1.905817 -0.835844 18 1 0 -0.060418 1.948126 0.571370 19 1 0 -1.794263 1.724098 0.797767 20 8 0 -0.514440 -0.579788 1.306066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087903 0.000000 3 H 1.778203 1.089784 0.000000 4 H 1.774929 1.088301 1.773265 0.000000 5 C 2.185667 1.552425 2.156415 2.184476 0.000000 6 C 2.696618 2.509903 2.761841 3.465704 1.545446 7 H 2.898433 2.652258 2.453805 3.684084 2.149356 8 H 2.444300 2.711145 3.127031 3.681564 2.140236 9 C 4.170916 3.915980 4.164326 4.753173 2.594432 10 H 4.728690 4.241334 4.329800 4.991501 2.876645 11 H 4.739274 4.638205 4.766880 5.577400 3.504961 12 C 4.735056 4.566929 5.107522 5.214839 3.133579 13 H 4.604553 4.683811 5.334187 5.349430 3.454333 14 H 4.633967 4.328201 4.981539 4.771321 2.847651 15 H 5.812686 5.612018 6.090325 6.250810 4.140727 16 C 3.472857 2.523116 2.712637 2.779283 1.530844 17 H 3.808555 2.838340 2.586772 3.233176 2.175932 18 H 4.316798 3.474251 3.746147 3.737226 2.167408 19 H 3.718437 2.695182 2.956483 2.504160 2.160884 20 O 2.574596 2.288450 3.231887 2.522837 1.369625 6 7 8 9 10 6 C 0.000000 7 H 1.092821 0.000000 8 H 1.092327 1.760288 0.000000 9 C 1.526239 2.149973 2.154666 0.000000 10 H 2.156289 2.464610 3.056340 1.092346 0.000000 11 H 2.129981 2.429231 2.456119 1.092357 1.742629 12 C 2.559381 3.486892 2.818946 1.522732 2.153340 13 H 2.806295 3.794028 2.626634 2.167429 3.065593 14 H 2.854824 3.842350 3.228202 2.175062 2.518731 15 H 3.499700 4.302675 3.797250 2.167113 2.494204 16 C 2.561859 2.846053 3.475418 3.065409 2.767510 17 H 2.769390 2.626292 3.777357 3.287510 2.797643 18 H 2.874212 3.329623 3.816697 2.810006 2.327228 19 H 3.497451 3.781998 4.284493 4.101616 3.823861 20 O 2.403469 3.303865 2.566166 3.107983 3.575573 11 12 13 14 15 11 H 0.000000 12 C 2.147311 0.000000 13 H 2.517692 1.090626 0.000000 14 H 3.066544 1.091809 1.756117 0.000000 15 H 2.473859 1.090173 1.766672 1.763053 0.000000 16 C 4.051552 3.657058 4.330929 3.180345 4.436499 17 H 4.097759 4.233882 4.958214 3.967752 4.932083 18 H 3.842598 3.139802 3.990883 2.568727 3.732552 19 H 5.113304 4.504995 5.114373 3.843707 5.289853 20 O 4.055308 2.963845 3.045507 2.405440 3.992266 16 17 18 19 20 16 C 0.000000 17 H 1.091046 0.000000 18 H 1.089135 1.767978 0.000000 19 H 1.089325 1.772890 1.762857 0.000000 20 O 2.401240 3.338376 2.671379 2.684065 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 -2.039155 -1.504991 0.922685 2 6 0 -2.133616 -0.678395 0.221723 3 1 0 -2.435073 -1.061125 -0.753095 4 1 0 -2.893201 0.013055 0.581343 5 6 0 -0.773546 0.051177 0.054519 6 6 0 0.293648 -0.997915 -0.331368 7 1 0 -0.071857 -1.542458 -1.205518 8 1 0 0.358196 -1.711628 0.493026 9 6 0 1.680307 -0.436000 -0.632755 10 1 0 1.633692 0.210045 -1.512342 11 1 0 2.324452 -1.272891 -0.911919 12 6 0 2.312341 0.319757 0.528312 13 1 0 2.380922 -0.312150 1.414572 14 1 0 1.723533 1.197145 0.803164 15 1 0 3.316515 0.658832 0.273085 16 6 0 -0.907819 1.168924 -0.982832 17 1 0 -1.068967 0.759967 -1.981414 18 1 0 -0.006771 1.780396 -1.003552 19 1 0 -1.747625 1.814215 -0.727969 20 8 0 -0.537819 0.550787 1.307793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0274519 1.7648019 1.7317813 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 332.4841124959 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 = 332.4710255423 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.41D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000172 -0.000265 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -311.650910294 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019835 0.000027662 0.000002633 2 6 -0.000121527 -0.000037244 -0.000028737 3 1 0.000027717 -0.000002617 0.000018868 4 1 0.000034751 0.000002241 -0.000004773 5 6 0.000103093 0.000016182 0.000022267 6 6 -0.000069955 -0.000036814 0.000013029 7 1 0.000006084 -0.000001212 0.000018436 8 1 0.000014363 0.000023602 -0.000009770 9 6 0.000023045 0.000028259 0.000007385 10 1 -0.000000468 -0.000016996 0.000004231 11 1 -0.000014700 0.000003087 0.000024312 12 6 0.000035650 -0.000004127 0.000016235 13 1 0.000005899 0.000017271 -0.000000589 14 1 0.000003664 -0.000013587 -0.000026820 15 1 -0.000013025 -0.000006615 -0.000005362 16 6 -0.000018463 0.000019213 -0.000013188 17 1 0.000001270 -0.000019219 0.000024223 18 1 -0.000015377 -0.000009113 -0.000006049 19 1 0.000021889 -0.000008271 -0.000003064 20 8 -0.000043747 0.000018299 -0.000053268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121527 RMS 0.000029707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063037 RMS 0.000017054 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.53D-07 DEPred=-8.15D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00222 0.00248 0.00323 0.00385 0.00571 Eigenvalues --- 0.03315 0.03409 0.03532 0.04747 0.04840 Eigenvalues --- 0.05018 0.05452 0.05489 0.05528 0.05577 Eigenvalues --- 0.05623 0.05816 0.07393 0.08573 0.08651 Eigenvalues --- 0.12385 0.12450 0.15081 0.15850 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16022 0.16075 Eigenvalues --- 0.16091 0.17864 0.18364 0.22780 0.24486 Eigenvalues --- 0.24839 0.27425 0.28504 0.29364 0.32854 Eigenvalues --- 0.33768 0.33799 0.33935 0.33955 0.33989 Eigenvalues --- 0.34021 0.34034 0.34089 0.34186 0.34254 Eigenvalues --- 0.34366 0.34436 0.35569 0.44438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.04958420D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94499 0.06809 -0.00179 -0.01083 -0.00045 Iteration 1 RMS(Cart)= 0.00102752 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 -0.00003 0.00000 -0.00007 -0.00006 2.05578 R2 2.05939 -0.00003 0.00000 -0.00006 -0.00005 2.05934 R3 2.05659 -0.00003 0.00000 -0.00007 -0.00007 2.05652 R4 2.93366 0.00004 0.00002 0.00024 0.00026 2.93392 R5 2.92047 -0.00003 0.00001 -0.00026 -0.00025 2.92022 R6 2.89288 -0.00002 0.00002 -0.00003 -0.00001 2.89287 R7 2.58822 -0.00006 0.00001 -0.00029 -0.00027 2.58794 R8 2.06513 -0.00002 0.00000 -0.00006 -0.00005 2.06508 R9 2.06420 -0.00002 0.00000 -0.00003 -0.00003 2.06417 R10 2.88417 0.00004 0.00000 0.00012 0.00013 2.88430 R11 2.06423 -0.00002 0.00001 -0.00006 -0.00004 2.06419 R12 2.06426 -0.00003 0.00000 -0.00006 -0.00006 2.06419 R13 2.87755 0.00000 0.00003 -0.00008 -0.00006 2.87749 R14 2.06098 -0.00002 0.00000 -0.00003 -0.00003 2.06096 R15 2.06322 -0.00003 0.00000 -0.00006 -0.00005 2.06317 R16 2.06013 -0.00001 0.00000 -0.00002 -0.00002 2.06011 R17 2.06178 -0.00003 0.00000 -0.00007 -0.00007 2.06171 R18 2.05817 -0.00002 0.00001 -0.00004 -0.00003 2.05813 R19 2.05853 -0.00002 0.00000 -0.00006 -0.00005 2.05847 A1 1.91084 0.00002 -0.00002 0.00017 0.00014 1.91098 A2 1.90756 0.00002 -0.00002 0.00021 0.00019 1.90775 A3 1.92880 -0.00002 0.00003 -0.00024 -0.00021 1.92859 A4 1.90249 0.00002 -0.00002 0.00027 0.00025 1.90274 A5 1.88709 -0.00002 0.00001 -0.00021 -0.00019 1.88690 A6 1.92674 -0.00002 0.00002 -0.00020 -0.00018 1.92657 A7 1.88899 0.00000 0.00002 -0.00003 -0.00001 1.88898 A8 1.91695 -0.00001 0.00004 -0.00032 -0.00028 1.91666 A9 1.79636 -0.00001 0.00002 -0.00034 -0.00032 1.79605 A10 1.96819 0.00000 -0.00005 0.00016 0.00010 1.96829 A11 1.93612 0.00001 0.00000 0.00037 0.00036 1.93649 A12 1.94854 0.00000 -0.00001 0.00011 0.00009 1.94863 A13 1.88286 -0.00002 0.00001 -0.00015 -0.00013 1.88273 A14 1.87119 0.00001 0.00000 0.00029 0.00029 1.87148 A15 2.01172 0.00003 -0.00003 0.00006 0.00003 2.01174 A16 1.87327 0.00000 0.00000 -0.00001 -0.00002 1.87325 A17 1.90643 -0.00001 0.00000 -0.00013 -0.00013 1.90630 A18 1.91336 -0.00002 0.00002 -0.00005 -0.00003 1.91333 A19 1.91557 -0.00002 -0.00001 -0.00002 -0.00003 1.91554 A20 1.87985 -0.00002 0.00000 -0.00003 -0.00003 1.87982 A21 1.99245 0.00006 0.00001 0.00017 0.00018 1.99262 A22 1.84678 0.00001 0.00000 0.00002 0.00002 1.84680 A23 1.91575 -0.00001 0.00001 0.00001 0.00002 1.91577 A24 1.90747 -0.00003 0.00000 -0.00017 -0.00017 1.90730 A25 1.93708 0.00001 0.00001 0.00002 0.00002 1.93710 A26 1.94652 -0.00001 0.00001 -0.00007 -0.00006 1.94646 A27 1.93711 -0.00001 0.00002 -0.00008 -0.00007 1.93705 A28 1.87020 0.00000 -0.00001 0.00002 0.00001 1.87021 A29 1.88866 0.00000 -0.00001 0.00002 0.00001 1.88867 A30 1.88152 0.00001 -0.00002 0.00011 0.00009 1.88161 A31 1.93850 -0.00001 0.00000 -0.00009 -0.00009 1.93842 A32 1.92864 0.00000 -0.00001 -0.00001 -0.00002 1.92862 A33 1.91942 0.00000 0.00003 -0.00010 -0.00007 1.91935 A34 1.89149 0.00001 -0.00002 0.00009 0.00007 1.89156 A35 1.89896 0.00001 -0.00001 0.00012 0.00011 1.89908 A36 1.88565 0.00000 0.00000 -0.00001 0.00000 1.88565 D1 0.94026 0.00000 -0.00018 0.00047 0.00029 0.94055 D2 3.09577 0.00000 -0.00020 0.00044 0.00023 3.09600 D3 -1.11022 -0.00001 -0.00019 0.00023 0.00003 -1.11018 D4 -1.15083 0.00000 -0.00018 0.00053 0.00036 -1.15047 D5 1.00468 0.00000 -0.00020 0.00050 0.00030 1.00498 D6 3.08188 0.00000 -0.00019 0.00029 0.00010 3.08198 D7 3.05263 0.00000 -0.00017 0.00045 0.00028 3.05291 D8 -1.07504 0.00000 -0.00020 0.00041 0.00022 -1.07482 D9 1.00215 -0.00001 -0.00019 0.00021 0.00002 1.00217 D10 0.93455 0.00000 -0.00001 -0.00041 -0.00042 0.93413 D11 -1.07809 0.00000 -0.00002 -0.00046 -0.00048 -1.07857 D12 3.06977 -0.00001 -0.00002 -0.00065 -0.00068 3.06909 D13 -1.18972 0.00001 -0.00005 -0.00008 -0.00012 -1.18985 D14 3.08082 0.00000 -0.00005 -0.00013 -0.00018 3.08064 D15 0.94549 0.00000 -0.00005 -0.00032 -0.00038 0.94512 D16 2.89310 -0.00001 0.00002 -0.00063 -0.00062 2.89249 D17 0.88046 -0.00001 0.00001 -0.00069 -0.00068 0.87978 D18 -1.25487 -0.00001 0.00001 -0.00088 -0.00087 -1.25574 D19 -1.18669 0.00000 0.00029 0.00027 0.00056 -1.18613 D20 2.99666 0.00000 0.00031 0.00023 0.00054 2.99720 D21 0.91641 0.00000 0.00029 0.00031 0.00060 0.91701 D22 0.92170 0.00000 0.00031 0.00011 0.00042 0.92211 D23 -1.17813 0.00000 0.00034 0.00006 0.00040 -1.17774 D24 3.02480 0.00000 0.00032 0.00014 0.00046 3.02526 D25 3.11537 0.00001 0.00025 0.00081 0.00106 3.11643 D26 1.01554 0.00001 0.00028 0.00077 0.00104 1.01658 D27 -1.06471 0.00002 0.00026 0.00085 0.00110 -1.06361 D28 -1.11569 0.00001 0.00019 0.00146 0.00165 -1.11404 D29 -3.11837 0.00002 0.00019 0.00146 0.00166 -3.11672 D30 1.04332 0.00002 0.00020 0.00158 0.00178 1.04510 D31 1.00686 0.00000 0.00018 0.00121 0.00139 1.00824 D32 -0.99583 0.00000 0.00019 0.00121 0.00140 -0.99443 D33 -3.11732 0.00001 0.00019 0.00133 0.00152 -3.11580 D34 3.05492 -0.00001 0.00019 0.00108 0.00127 3.05619 D35 1.05223 -0.00001 0.00020 0.00108 0.00128 1.05351 D36 -1.06926 0.00000 0.00020 0.00120 0.00141 -1.06786 D37 0.99588 0.00000 -0.00006 0.00070 0.00064 0.99651 D38 -1.08806 0.00000 -0.00006 0.00072 0.00065 -1.08740 D39 3.09685 0.00000 -0.00006 0.00068 0.00062 3.09747 D40 -3.12840 0.00001 -0.00006 0.00081 0.00075 -3.12766 D41 1.07085 0.00001 -0.00006 0.00082 0.00076 1.07161 D42 -1.02743 0.00001 -0.00006 0.00079 0.00073 -1.02670 D43 -1.11030 0.00000 -0.00006 0.00074 0.00068 -1.10962 D44 3.08895 0.00000 -0.00006 0.00075 0.00070 3.08964 D45 0.99067 0.00000 -0.00005 0.00072 0.00067 0.99134 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004299 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-1.442987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.991884 -1.781152 -0.426445 2 6 0 -2.116884 -0.705412 -0.323385 3 1 0 -2.435308 -0.283406 -1.276320 4 1 0 -2.878549 -0.501935 0.426802 5 6 0 -0.773169 -0.037618 0.075279 6 6 0 0.301116 -0.462614 -0.951017 7 1 0 -0.076927 -0.227599 -1.949041 8 1 0 0.397807 -1.548761 -0.887150 9 6 0 1.670571 0.185677 -0.766844 10 1 0 1.591295 1.264788 -0.916519 11 1 0 2.320693 -0.178644 -1.565458 12 6 0 2.319961 -0.101009 0.580274 13 1 0 2.421826 -1.174397 0.744271 14 1 0 1.724117 0.295603 1.404686 15 1 0 3.311483 0.348285 0.639211 16 6 0 -0.951103 1.480884 0.152497 17 1 0 -1.130406 1.905450 -0.836389 18 1 0 -0.060796 1.948489 0.570676 19 1 0 -1.794536 1.724321 0.797421 20 8 0 -0.515780 -0.579376 1.306426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087870 0.000000 3 H 1.778245 1.089756 0.000000 4 H 1.774993 1.088263 1.773370 0.000000 5 C 2.185612 1.552563 2.156371 2.184441 0.000000 6 C 2.696584 2.509900 2.761513 3.465574 1.545314 7 H 2.898083 2.651884 2.453085 3.683609 2.149120 8 H 2.444765 2.711594 3.127158 3.681959 2.140329 9 C 4.171075 3.916059 4.163874 4.753114 2.594398 10 H 4.728329 4.240765 4.328959 4.990524 2.875868 11 H 4.739588 4.638138 4.765933 5.577251 3.504838 12 C 4.735860 4.568096 5.108110 5.216206 3.134724 13 H 4.606470 4.686121 5.335579 5.352286 3.456561 14 H 4.634071 4.329152 4.982355 4.772511 2.848649 15 H 5.813417 5.612846 6.090476 6.251759 4.141416 16 C 3.472646 2.522974 2.712397 2.778824 1.530840 17 H 3.808048 2.837765 2.586000 3.232206 2.175837 18 H 4.316662 3.474196 3.745805 3.736979 2.167375 19 H 3.718216 2.695128 2.956680 2.503729 2.160812 20 O 2.574100 2.288166 3.231526 2.522382 1.369480 6 7 8 9 10 6 C 0.000000 7 H 1.092794 0.000000 8 H 1.092311 1.760243 0.000000 9 C 1.526306 2.149916 2.154687 0.000000 10 H 2.156309 2.465012 3.056359 1.092322 0.000000 11 H 2.129992 2.428603 2.456586 1.092325 1.742595 12 C 2.559560 3.486909 2.818509 1.522702 2.153310 13 H 2.806786 3.793959 2.626468 2.167407 3.065555 14 H 2.854674 3.842523 3.226963 2.174969 2.518919 15 H 3.499813 4.302559 3.797113 2.167031 2.493856 16 C 2.561832 2.845972 3.475510 3.065277 2.766457 17 H 2.769499 2.626349 3.777510 3.287541 2.797235 18 H 2.874013 3.329353 3.816586 2.809643 2.325640 19 H 3.497353 3.781960 4.284531 4.101380 3.822645 20 O 2.403540 3.303696 2.566345 3.108679 3.575219 11 12 13 14 15 11 H 0.000000 12 C 2.147136 0.000000 13 H 2.517261 1.090612 0.000000 14 H 3.066361 1.091781 1.756088 0.000000 15 H 2.473840 1.090162 1.766660 1.763081 0.000000 16 C 4.050932 3.658584 4.333286 3.182715 4.437264 17 H 4.096959 4.235309 4.960070 3.970180 4.932802 18 H 3.841777 3.141423 3.993240 2.571677 3.733311 19 H 5.112688 4.506447 5.116942 3.845897 5.290551 20 O 4.056339 2.966068 3.049525 2.406737 3.994205 16 17 18 19 20 16 C 0.000000 17 H 1.091010 0.000000 18 H 1.089117 1.767979 0.000000 19 H 1.089297 1.772911 1.762816 0.000000 20 O 2.401193 3.338230 2.671786 2.683528 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 -2.039005 -1.510626 0.913660 2 6 0 -2.133648 -0.680098 0.217436 3 1 0 -2.434417 -1.057247 -0.759735 4 1 0 -2.893395 0.009175 0.580759 5 6 0 -0.773593 0.050860 0.054941 6 6 0 0.293846 -0.995551 -0.336969 7 1 0 -0.071631 -1.535104 -1.214186 8 1 0 0.358946 -1.714070 0.483174 9 6 0 1.680285 -0.431422 -0.635555 10 1 0 1.632876 0.220780 -1.510514 11 1 0 2.324193 -1.266284 -0.921143 12 6 0 2.313530 0.316049 0.530167 13 1 0 2.383602 -0.322303 1.411660 14 1 0 1.724658 1.191072 0.812214 15 1 0 3.317194 0.657412 0.276032 16 6 0 -0.908287 1.174645 -0.975803 17 1 0 -1.069718 0.771450 -1.976641 18 1 0 -0.007304 1.786284 -0.993209 19 1 0 -1.748023 1.818336 -0.716823 20 8 0 -0.538847 0.543028 1.311182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0281129 1.7641171 1.7311969 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 332.4701589802 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 = 332.4570737285 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.41D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003073 -0.000021 -0.000057 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -311.650910612 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000000667 0.000007249 -0.000003966 2 6 -0.000053444 -0.000022597 -0.000019525 3 1 0.000007113 -0.000004343 0.000009522 4 1 0.000008655 -0.000004316 -0.000005328 5 6 0.000012937 0.000010097 0.000007782 6 6 -0.000005464 0.000001742 -0.000004335 7 1 0.000008978 0.000001208 -0.000003010 8 1 0.000002852 0.000013115 -0.000000065 9 6 0.000008391 -0.000001053 -0.000011606 10 1 0.000004062 -0.000010382 -0.000004840 11 1 -0.000006668 -0.000000821 0.000000480 12 6 0.000001042 0.000001577 0.000022604 13 1 0.000004466 0.000006260 0.000000109 14 1 -0.000001719 -0.000002730 -0.000007293 15 1 -0.000008233 -0.000006169 0.000001649 16 6 0.000007805 0.000004698 0.000005739 17 1 0.000000523 -0.000001034 0.000008511 18 1 -0.000008973 0.000003149 0.000000359 19 1 0.000005994 -0.000003194 -0.000001235 20 8 0.000011016 0.000007541 0.000004448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053444 RMS 0.000010346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046458 RMS 0.000007522 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.18D-07 DEPred=-1.44D-07 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.79D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00273 0.00307 0.00441 0.00580 Eigenvalues --- 0.03176 0.03469 0.03945 0.04745 0.04759 Eigenvalues --- 0.04944 0.05452 0.05490 0.05518 0.05553 Eigenvalues --- 0.05586 0.05821 0.07373 0.08556 0.08643 Eigenvalues --- 0.12380 0.12626 0.14236 0.15801 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16047 0.16081 Eigenvalues --- 0.16139 0.17930 0.18364 0.23209 0.23507 Eigenvalues --- 0.24660 0.27762 0.28725 0.29590 0.32617 Eigenvalues --- 0.33778 0.33798 0.33936 0.33982 0.34001 Eigenvalues --- 0.34024 0.34033 0.34085 0.34180 0.34209 Eigenvalues --- 0.34318 0.34420 0.34807 0.44413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.45631959D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80202 0.22549 -0.02989 0.00168 0.00071 Iteration 1 RMS(Cart)= 0.00052515 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 -0.00001 0.00001 -0.00004 -0.00002 2.05575 R2 2.05934 -0.00001 0.00001 -0.00005 -0.00004 2.05930 R3 2.05652 -0.00001 0.00001 -0.00005 -0.00003 2.05649 R4 2.93392 0.00005 -0.00005 0.00025 0.00020 2.93412 R5 2.92022 0.00001 0.00004 -0.00005 -0.00002 2.92020 R6 2.89287 0.00000 0.00000 0.00002 0.00002 2.89288 R7 2.58794 0.00000 0.00004 -0.00009 -0.00005 2.58790 R8 2.06508 0.00000 0.00001 -0.00002 -0.00001 2.06507 R9 2.06417 -0.00001 0.00001 -0.00004 -0.00003 2.06414 R10 2.88430 0.00000 -0.00003 0.00004 0.00001 2.88431 R11 2.06419 -0.00001 0.00001 -0.00003 -0.00003 2.06416 R12 2.06419 0.00000 0.00001 -0.00003 -0.00002 2.06418 R13 2.87749 0.00001 0.00000 0.00002 0.00003 2.87752 R14 2.06096 -0.00001 0.00001 -0.00002 -0.00002 2.06094 R15 2.06317 -0.00001 0.00001 -0.00003 -0.00002 2.06315 R16 2.06011 -0.00001 0.00001 -0.00003 -0.00002 2.06008 R17 2.06171 -0.00001 0.00001 -0.00004 -0.00003 2.06168 R18 2.05813 -0.00001 0.00001 -0.00002 -0.00002 2.05812 R19 2.05847 -0.00001 0.00001 -0.00003 -0.00002 2.05845 A1 1.91098 0.00000 -0.00002 0.00003 0.00001 1.91100 A2 1.90775 0.00000 -0.00003 0.00007 0.00004 1.90779 A3 1.92859 0.00000 0.00003 -0.00007 -0.00004 1.92855 A4 1.90274 0.00000 -0.00004 0.00011 0.00007 1.90281 A5 1.88690 0.00000 0.00003 -0.00008 -0.00005 1.88685 A6 1.92657 0.00000 0.00003 -0.00006 -0.00003 1.92654 A7 1.88898 -0.00001 0.00000 0.00001 0.00000 1.88899 A8 1.91666 0.00000 0.00004 -0.00003 0.00001 1.91667 A9 1.79605 0.00001 0.00005 -0.00006 -0.00002 1.79603 A10 1.96829 0.00001 -0.00001 0.00007 0.00006 1.96835 A11 1.93649 -0.00001 -0.00006 0.00006 0.00000 1.93649 A12 1.94863 -0.00001 -0.00001 -0.00005 -0.00006 1.94856 A13 1.88273 0.00001 0.00003 0.00009 0.00012 1.88285 A14 1.87148 -0.00001 -0.00006 0.00002 -0.00003 1.87145 A15 2.01174 0.00001 -0.00001 0.00003 0.00002 2.01177 A16 1.87325 0.00000 0.00000 0.00000 0.00000 1.87326 A17 1.90630 -0.00001 0.00003 -0.00003 -0.00001 1.90630 A18 1.91333 -0.00001 0.00000 -0.00010 -0.00010 1.91322 A19 1.91554 0.00000 0.00001 -0.00003 -0.00002 1.91552 A20 1.87982 0.00000 0.00001 -0.00003 -0.00001 1.87980 A21 1.99262 -0.00001 -0.00005 0.00004 -0.00001 1.99262 A22 1.84680 0.00000 0.00000 -0.00001 -0.00001 1.84679 A23 1.91577 0.00000 -0.00001 0.00000 -0.00001 1.91576 A24 1.90730 0.00001 0.00004 0.00002 0.00005 1.90736 A25 1.93710 0.00000 -0.00001 0.00004 0.00003 1.93713 A26 1.94646 -0.00001 0.00001 -0.00006 -0.00005 1.94641 A27 1.93705 0.00000 0.00001 -0.00001 0.00000 1.93705 A28 1.87021 0.00000 0.00000 0.00001 0.00001 1.87022 A29 1.88867 0.00000 0.00000 -0.00002 -0.00002 1.88865 A30 1.88161 0.00000 -0.00001 0.00004 0.00003 1.88164 A31 1.93842 0.00000 0.00001 -0.00001 0.00000 1.93842 A32 1.92862 0.00001 0.00000 0.00004 0.00004 1.92866 A33 1.91935 0.00000 0.00000 -0.00004 -0.00004 1.91932 A34 1.89156 0.00000 -0.00001 0.00002 0.00001 1.89156 A35 1.89908 0.00000 -0.00002 0.00003 0.00002 1.89909 A36 1.88565 0.00000 0.00000 -0.00003 -0.00003 1.88562 D1 0.94055 -0.00001 0.00001 -0.00042 -0.00041 0.94014 D2 3.09600 0.00000 0.00002 -0.00035 -0.00033 3.09568 D3 -1.11018 0.00000 0.00005 -0.00045 -0.00040 -1.11059 D4 -1.15047 -0.00001 -0.00001 -0.00036 -0.00037 -1.15084 D5 1.00498 0.00001 0.00001 -0.00029 -0.00029 1.00469 D6 3.08198 0.00000 0.00004 -0.00040 -0.00036 3.08161 D7 3.05291 -0.00001 0.00001 -0.00042 -0.00041 3.05250 D8 -1.07482 0.00000 0.00002 -0.00035 -0.00033 -1.07515 D9 1.00217 0.00000 0.00005 -0.00045 -0.00040 1.00177 D10 0.93413 0.00000 0.00016 0.00006 0.00022 0.93435 D11 -1.07857 0.00000 0.00017 0.00000 0.00018 -1.07839 D12 3.06909 0.00001 0.00022 0.00010 0.00032 3.06941 D13 -1.18985 0.00000 0.00012 0.00005 0.00017 -1.18968 D14 3.08064 -0.00001 0.00013 -0.00001 0.00013 3.08076 D15 0.94512 0.00000 0.00018 0.00009 0.00027 0.94538 D16 2.89249 0.00000 0.00019 0.00001 0.00020 2.89269 D17 0.87978 0.00000 0.00020 -0.00004 0.00016 0.87994 D18 -1.25574 0.00001 0.00025 0.00006 0.00030 -1.25544 D19 -1.18613 0.00000 -0.00021 0.00051 0.00030 -1.18584 D20 2.99720 0.00000 -0.00021 0.00047 0.00026 2.99746 D21 0.91701 0.00000 -0.00022 0.00052 0.00029 0.91731 D22 0.92211 0.00000 -0.00019 0.00054 0.00035 0.92246 D23 -1.17774 0.00000 -0.00020 0.00050 0.00031 -1.17743 D24 3.02526 0.00000 -0.00020 0.00055 0.00034 3.02560 D25 3.11643 0.00000 -0.00028 0.00063 0.00035 3.11678 D26 1.01658 -0.00001 -0.00029 0.00059 0.00031 1.01689 D27 -1.06361 0.00000 -0.00029 0.00064 0.00034 -1.06326 D28 -1.11404 -0.00001 -0.00037 -0.00060 -0.00097 -1.11501 D29 -3.11672 -0.00001 -0.00038 -0.00057 -0.00094 -3.11766 D30 1.04510 -0.00001 -0.00040 -0.00059 -0.00100 1.04410 D31 1.00824 0.00000 -0.00031 -0.00050 -0.00081 1.00744 D32 -0.99443 0.00000 -0.00032 -0.00046 -0.00078 -0.99521 D33 -3.11580 0.00000 -0.00035 -0.00049 -0.00083 -3.11664 D34 3.05619 0.00000 -0.00029 -0.00058 -0.00087 3.05532 D35 1.05351 0.00000 -0.00030 -0.00054 -0.00084 1.05268 D36 -1.06786 -0.00001 -0.00032 -0.00057 -0.00089 -1.06875 D37 0.99651 0.00000 -0.00011 0.00049 0.00038 0.99690 D38 -1.08740 0.00000 -0.00011 0.00049 0.00039 -1.08702 D39 3.09747 0.00000 -0.00011 0.00048 0.00038 3.09785 D40 -3.12766 0.00000 -0.00013 0.00049 0.00035 -3.12730 D41 1.07161 0.00000 -0.00014 0.00049 0.00035 1.07196 D42 -1.02670 0.00000 -0.00013 0.00048 0.00035 -1.02635 D43 -1.10962 0.00000 -0.00012 0.00049 0.00037 -1.10926 D44 3.08964 0.00000 -0.00012 0.00049 0.00037 3.09001 D45 0.99134 0.00000 -0.00012 0.00048 0.00036 0.99170 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001740 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-3.476410D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5453 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5308 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3695 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5263 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.091 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0891 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.4913 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3061 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4999 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0191 -DE/DX = 0.0 ! ! A5 A(3,2,5) 108.1114 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3841 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.2307 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.8167 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.9059 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.7748 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.9525 -DE/DX = 0.0 ! ! A12 A(16,5,20) 111.6481 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8723 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2281 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2643 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3296 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2231 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6255 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7524 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.7055 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.169 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.8136 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7656 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2803 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9876 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.5241 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9847 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1552 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.2127 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8083 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.0631 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.5017 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9709 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3781 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.8092 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.0396 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.8895 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 177.388 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -63.6088 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.9173 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 57.5811 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 176.5843 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.9187 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -61.5828 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 57.4204 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.5218 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.7975 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 175.8462 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -68.1731 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 176.5075 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 54.1512 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 165.7272 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 50.4078 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -71.9485 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.9605 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.7271 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.541 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 52.8331 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -67.4793 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 173.3346 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 178.5583 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 58.2459 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.9402 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -63.8298 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -178.5746 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 59.8798 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 57.7681 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -56.9767 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -178.5223 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 175.1068 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 60.362 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -61.1836 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 57.0961 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -62.3037 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 177.4721 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -179.2015 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.3988 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.8255 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.5767 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 177.0236 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 56.7993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.991884 -1.781152 -0.426445 2 6 0 -2.116884 -0.705412 -0.323385 3 1 0 -2.435308 -0.283406 -1.276320 4 1 0 -2.878549 -0.501935 0.426802 5 6 0 -0.773169 -0.037618 0.075279 6 6 0 0.301116 -0.462614 -0.951017 7 1 0 -0.076927 -0.227599 -1.949041 8 1 0 0.397807 -1.548761 -0.887150 9 6 0 1.670571 0.185677 -0.766844 10 1 0 1.591295 1.264788 -0.916519 11 1 0 2.320693 -0.178644 -1.565458 12 6 0 2.319961 -0.101009 0.580274 13 1 0 2.421826 -1.174397 0.744271 14 1 0 1.724117 0.295603 1.404686 15 1 0 3.311483 0.348285 0.639211 16 6 0 -0.951103 1.480884 0.152497 17 1 0 -1.130406 1.905450 -0.836389 18 1 0 -0.060796 1.948489 0.570676 19 1 0 -1.794536 1.724321 0.797421 20 8 0 -0.515780 -0.579376 1.306426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087870 0.000000 3 H 1.778245 1.089756 0.000000 4 H 1.774993 1.088263 1.773370 0.000000 5 C 2.185612 1.552563 2.156371 2.184441 0.000000 6 C 2.696584 2.509900 2.761513 3.465574 1.545314 7 H 2.898083 2.651884 2.453085 3.683609 2.149120 8 H 2.444765 2.711594 3.127158 3.681959 2.140329 9 C 4.171075 3.916059 4.163874 4.753114 2.594398 10 H 4.728329 4.240765 4.328959 4.990524 2.875868 11 H 4.739588 4.638138 4.765933 5.577251 3.504838 12 C 4.735860 4.568096 5.108110 5.216206 3.134724 13 H 4.606470 4.686121 5.335579 5.352286 3.456561 14 H 4.634071 4.329152 4.982355 4.772511 2.848649 15 H 5.813417 5.612846 6.090476 6.251759 4.141416 16 C 3.472646 2.522974 2.712397 2.778824 1.530840 17 H 3.808048 2.837765 2.586000 3.232206 2.175837 18 H 4.316662 3.474196 3.745805 3.736979 2.167375 19 H 3.718216 2.695128 2.956680 2.503729 2.160812 20 O 2.574100 2.288166 3.231526 2.522382 1.369480 6 7 8 9 10 6 C 0.000000 7 H 1.092794 0.000000 8 H 1.092311 1.760243 0.000000 9 C 1.526306 2.149916 2.154687 0.000000 10 H 2.156309 2.465012 3.056359 1.092322 0.000000 11 H 2.129992 2.428603 2.456586 1.092325 1.742595 12 C 2.559560 3.486909 2.818509 1.522702 2.153310 13 H 2.806786 3.793959 2.626468 2.167407 3.065555 14 H 2.854674 3.842523 3.226963 2.174969 2.518919 15 H 3.499813 4.302559 3.797113 2.167031 2.493856 16 C 2.561832 2.845972 3.475510 3.065277 2.766457 17 H 2.769499 2.626349 3.777510 3.287541 2.797235 18 H 2.874013 3.329353 3.816586 2.809643 2.325640 19 H 3.497353 3.781960 4.284531 4.101380 3.822645 20 O 2.403540 3.303696 2.566345 3.108679 3.575219 11 12 13 14 15 11 H 0.000000 12 C 2.147136 0.000000 13 H 2.517261 1.090612 0.000000 14 H 3.066361 1.091781 1.756088 0.000000 15 H 2.473840 1.090162 1.766660 1.763081 0.000000 16 C 4.050932 3.658584 4.333286 3.182715 4.437264 17 H 4.096959 4.235309 4.960070 3.970180 4.932802 18 H 3.841777 3.141423 3.993240 2.571677 3.733311 19 H 5.112688 4.506447 5.116942 3.845897 5.290551 20 O 4.056339 2.966068 3.049525 2.406737 3.994205 16 17 18 19 20 16 C 0.000000 17 H 1.091010 0.000000 18 H 1.089117 1.767979 0.000000 19 H 1.089297 1.772911 1.762816 0.000000 20 O 2.401193 3.338230 2.671786 2.683528 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 -2.039005 -1.510626 0.913660 2 6 0 -2.133648 -0.680098 0.217436 3 1 0 -2.434417 -1.057247 -0.759735 4 1 0 -2.893395 0.009175 0.580759 5 6 0 -0.773593 0.050860 0.054941 6 6 0 0.293846 -0.995551 -0.336969 7 1 0 -0.071631 -1.535104 -1.214186 8 1 0 0.358946 -1.714070 0.483174 9 6 0 1.680285 -0.431422 -0.635555 10 1 0 1.632876 0.220780 -1.510514 11 1 0 2.324193 -1.266284 -0.921143 12 6 0 2.313530 0.316049 0.530167 13 1 0 2.383602 -0.322303 1.411660 14 1 0 1.724658 1.191072 0.812214 15 1 0 3.317194 0.657412 0.276032 16 6 0 -0.908287 1.174645 -0.975803 17 1 0 -1.069718 0.771450 -1.976641 18 1 0 -0.007304 1.786284 -0.993209 19 1 0 -1.748023 1.818336 -0.716823 20 8 0 -0.538847 0.543028 1.311182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0281129 1.7641171 1.7311969 ********************************************************************** 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 -- -19.28412 -10.34907 -10.29279 -10.28558 -10.28214 Alpha occ. eigenvalues -- -10.27507 -10.26778 -1.13156 -0.90394 -0.86180 Alpha occ. eigenvalues -- -0.79915 -0.78412 -0.69623 -0.63291 -0.57662 Alpha occ. eigenvalues -- -0.56082 -0.54582 -0.52560 -0.51028 -0.49097 Alpha occ. eigenvalues -- -0.47683 -0.46812 -0.45877 -0.44728 -0.44085 Alpha occ. eigenvalues -- -0.42243 -0.41179 -0.37532 -0.35792 Alpha virt. eigenvalues -- 0.02973 0.03594 0.03835 0.04238 0.05400 Alpha virt. eigenvalues -- 0.05571 0.05645 0.06047 0.06560 0.07648 Alpha virt. eigenvalues -- 0.08083 0.08239 0.08580 0.10127 0.11273 Alpha virt. eigenvalues -- 0.11407 0.12023 0.12461 0.12703 0.12803 Alpha virt. eigenvalues -- 0.13490 0.13765 0.14241 0.14539 0.14818 Alpha virt. eigenvalues -- 0.15093 0.15419 0.15870 0.16626 0.17143 Alpha virt. eigenvalues -- 0.17215 0.18274 0.18827 0.19760 0.20239 Alpha virt. eigenvalues -- 0.20373 0.21989 0.22457 0.23229 0.23594 Alpha virt. eigenvalues -- 0.24409 0.24575 0.25324 0.25794 0.26510 Alpha virt. eigenvalues -- 0.27148 0.27187 0.27498 0.28177 0.28431 Alpha virt. eigenvalues -- 0.29463 0.29660 0.30139 0.30881 0.31567 Alpha virt. eigenvalues -- 0.32132 0.32708 0.33131 0.33904 0.33972 Alpha virt. eigenvalues -- 0.34355 0.35366 0.35839 0.36362 0.36613 Alpha virt. eigenvalues -- 0.36910 0.37436 0.38249 0.38419 0.38985 Alpha virt. eigenvalues -- 0.39366 0.39439 0.40237 0.40642 0.40858 Alpha virt. eigenvalues -- 0.41072 0.41490 0.41865 0.42130 0.42822 Alpha virt. eigenvalues -- 0.43129 0.43726 0.44277 0.44476 0.44798 Alpha virt. eigenvalues -- 0.45654 0.46135 0.46472 0.47157 0.47586 Alpha virt. eigenvalues -- 0.47915 0.48482 0.48863 0.49127 0.49842 Alpha virt. eigenvalues -- 0.50479 0.51722 0.52135 0.53130 0.53692 Alpha virt. eigenvalues -- 0.54044 0.54653 0.55022 0.55127 0.55565 Alpha virt. eigenvalues -- 0.56360 0.56583 0.56936 0.58175 0.58350 Alpha virt. eigenvalues -- 0.59264 0.59286 0.60437 0.61145 0.61500 Alpha virt. eigenvalues -- 0.62055 0.62414 0.63439 0.64012 0.64147 Alpha virt. eigenvalues -- 0.65009 0.65982 0.66423 0.67650 0.68112 Alpha virt. eigenvalues -- 0.68618 0.69536 0.70107 0.71041 0.71743 Alpha virt. eigenvalues -- 0.73143 0.74011 0.74208 0.74566 0.75207 Alpha virt. eigenvalues -- 0.75823 0.76726 0.77463 0.78403 0.79740 Alpha virt. eigenvalues -- 0.80059 0.80229 0.81232 0.81398 0.82154 Alpha virt. eigenvalues -- 0.83006 0.83899 0.84466 0.84905 0.85339 Alpha virt. eigenvalues -- 0.86261 0.86807 0.87585 0.87634 0.88104 Alpha virt. eigenvalues -- 0.88760 0.89184 0.89803 0.91118 0.91946 Alpha virt. eigenvalues -- 0.92526 0.92888 0.93418 0.93840 0.94499 Alpha virt. eigenvalues -- 0.95357 0.96356 0.96460 0.97671 0.98525 Alpha virt. eigenvalues -- 0.98679 0.99386 1.00048 1.00935 1.01721 Alpha virt. eigenvalues -- 1.02451 1.03256 1.03719 1.03936 1.04653 Alpha virt. eigenvalues -- 1.06038 1.06173 1.07689 1.07880 1.08918 Alpha virt. eigenvalues -- 1.09462 1.10263 1.11505 1.11639 1.12817 Alpha virt. eigenvalues -- 1.13396 1.14046 1.14202 1.15137 1.15824 Alpha virt. eigenvalues -- 1.16957 1.17582 1.18142 1.18515 1.18907 Alpha virt. eigenvalues -- 1.19359 1.20876 1.21270 1.22056 1.23275 Alpha virt. eigenvalues -- 1.23674 1.24235 1.25420 1.25784 1.26678 Alpha virt. eigenvalues -- 1.27719 1.28394 1.29713 1.30341 1.31797 Alpha virt. eigenvalues -- 1.32310 1.33102 1.33425 1.34068 1.35106 Alpha virt. eigenvalues -- 1.36471 1.37028 1.38227 1.38862 1.39698 Alpha virt. eigenvalues -- 1.40229 1.40973 1.42222 1.42853 1.43303 Alpha virt. eigenvalues -- 1.44347 1.44875 1.46030 1.46930 1.47427 Alpha virt. eigenvalues -- 1.47887 1.48467 1.49739 1.50167 1.50715 Alpha virt. eigenvalues -- 1.51912 1.52535 1.52878 1.54076 1.54904 Alpha virt. eigenvalues -- 1.55243 1.56023 1.57729 1.58040 1.58712 Alpha virt. eigenvalues -- 1.58968 1.59694 1.60698 1.61304 1.62290 Alpha virt. eigenvalues -- 1.62359 1.62802 1.63852 1.64138 1.65000 Alpha virt. eigenvalues -- 1.65917 1.67035 1.67306 1.67607 1.68423 Alpha virt. eigenvalues -- 1.70288 1.71190 1.71759 1.72484 1.72730 Alpha virt. eigenvalues -- 1.73868 1.74094 1.74612 1.75859 1.76639 Alpha virt. eigenvalues -- 1.77983 1.78239 1.78717 1.79197 1.80112 Alpha virt. eigenvalues -- 1.81454 1.81721 1.82744 1.83726 1.85079 Alpha virt. eigenvalues -- 1.86189 1.86489 1.88137 1.88907 1.90071 Alpha virt. eigenvalues -- 1.90529 1.92189 1.92930 1.93537 1.94141 Alpha virt. eigenvalues -- 1.94843 1.95832 1.96772 1.97385 1.98216 Alpha virt. eigenvalues -- 1.99951 2.02356 2.02489 2.03035 2.03408 Alpha virt. eigenvalues -- 2.04214 2.05147 2.07824 2.09341 2.10851 Alpha virt. eigenvalues -- 2.11531 2.11768 2.12784 2.13978 2.14886 Alpha virt. eigenvalues -- 2.15766 2.16227 2.17393 2.18965 2.19577 Alpha virt. eigenvalues -- 2.20111 2.21910 2.23802 2.24724 2.25026 Alpha virt. eigenvalues -- 2.25617 2.27448 2.29150 2.30041 2.33106 Alpha virt. eigenvalues -- 2.33357 2.33737 2.34880 2.37069 2.38286 Alpha virt. eigenvalues -- 2.39932 2.40220 2.42651 2.44758 2.45447 Alpha virt. eigenvalues -- 2.47583 2.49440 2.51425 2.53193 2.57444 Alpha virt. eigenvalues -- 2.58600 2.60340 2.63881 2.64987 2.67292 Alpha virt. eigenvalues -- 2.67846 2.70344 2.74869 2.76782 2.83619 Alpha virt. eigenvalues -- 2.87949 2.90736 2.92235 2.96940 2.98729 Alpha virt. eigenvalues -- 3.03758 3.04099 3.08325 3.09511 3.11267 Alpha virt. eigenvalues -- 3.17123 3.18388 3.23179 3.23626 3.26990 Alpha virt. eigenvalues -- 3.27664 3.28441 3.30664 3.32372 3.33273 Alpha virt. eigenvalues -- 3.35131 3.36016 3.36281 3.37837 3.40932 Alpha virt. eigenvalues -- 3.42381 3.43770 3.44930 3.45306 3.46339 Alpha virt. eigenvalues -- 3.48455 3.48537 3.49566 3.51228 3.51786 Alpha virt. eigenvalues -- 3.52748 3.53380 3.54437 3.55795 3.56448 Alpha virt. eigenvalues -- 3.57574 3.58956 3.60803 3.60864 3.61258 Alpha virt. eigenvalues -- 3.61992 3.63442 3.65215 3.65679 3.66212 Alpha virt. eigenvalues -- 3.67368 3.68006 3.69920 3.72097 3.72562 Alpha virt. eigenvalues -- 3.74065 3.75092 3.76450 3.77086 3.77984 Alpha virt. eigenvalues -- 3.78380 3.79557 3.80271 3.82269 3.82668 Alpha virt. eigenvalues -- 3.83373 3.83986 3.86150 3.86583 3.88843 Alpha virt. eigenvalues -- 3.89813 3.91654 3.92467 3.93766 3.95025 Alpha virt. eigenvalues -- 3.96050 3.96919 3.99589 4.00232 4.01427 Alpha virt. eigenvalues -- 4.02568 4.03274 4.04174 4.04960 4.06484 Alpha virt. eigenvalues -- 4.08088 4.09197 4.10259 4.11592 4.12667 Alpha virt. eigenvalues -- 4.12942 4.13400 4.16858 4.17323 4.18203 Alpha virt. eigenvalues -- 4.20619 4.22473 4.23066 4.25828 4.26768 Alpha virt. eigenvalues -- 4.27724 4.29205 4.32884 4.33437 4.36103 Alpha virt. eigenvalues -- 4.37342 4.39446 4.40367 4.41788 4.43177 Alpha virt. eigenvalues -- 4.44992 4.45784 4.48400 4.49194 4.51184 Alpha virt. eigenvalues -- 4.51911 4.52861 4.55545 4.56414 4.58775 Alpha virt. eigenvalues -- 4.59190 4.61976 4.62349 4.63723 4.64169 Alpha virt. eigenvalues -- 4.65445 4.66757 4.68540 4.69834 4.70065 Alpha virt. eigenvalues -- 4.71962 4.73372 4.75559 4.76235 4.78530 Alpha virt. eigenvalues -- 4.79472 4.81637 4.83990 4.85851 4.87380 Alpha virt. eigenvalues -- 4.89148 4.89808 4.93357 4.94454 4.95438 Alpha virt. eigenvalues -- 4.97969 5.00312 5.01388 5.02664 5.04236 Alpha virt. eigenvalues -- 5.04409 5.06756 5.07734 5.08592 5.09026 Alpha virt. eigenvalues -- 5.11044 5.11890 5.15580 5.16588 5.17613 Alpha virt. eigenvalues -- 5.17925 5.20377 5.22415 5.23272 5.23534 Alpha virt. eigenvalues -- 5.24310 5.26134 5.28314 5.29832 5.31040 Alpha virt. eigenvalues -- 5.32210 5.34261 5.35673 5.37168 5.40716 Alpha virt. eigenvalues -- 5.41461 5.43018 5.45065 5.46765 5.47068 Alpha virt. eigenvalues -- 5.48456 5.52745 5.54715 5.56733 5.58172 Alpha virt. eigenvalues -- 5.59727 5.62358 5.63334 5.64318 5.67388 Alpha virt. eigenvalues -- 5.72307 5.78174 5.82847 5.83683 5.85196 Alpha virt. eigenvalues -- 5.88138 5.89165 5.92536 5.93942 5.97481 Alpha virt. eigenvalues -- 5.98416 5.99936 6.02238 6.03092 6.06560 Alpha virt. eigenvalues -- 6.10091 6.10557 6.11514 6.31898 6.37395 Alpha virt. eigenvalues -- 6.46195 6.49579 6.52901 6.55690 6.59348 Alpha virt. eigenvalues -- 6.60986 6.63997 6.69170 6.71138 6.74086 Alpha virt. eigenvalues -- 6.78587 6.82257 6.84263 6.87550 7.12369 Alpha virt. eigenvalues -- 7.17039 7.19038 7.54888 7.56032 7.58287 Alpha virt. eigenvalues -- 15.57840 17.17860 17.34178 17.57942 17.85408 Alpha virt. eigenvalues -- 18.26603 19.32753 Beta occ. eigenvalues -- -19.26456 -10.34950 -10.29075 -10.28494 -10.28214 Beta occ. eigenvalues -- -10.27496 -10.26759 -1.08121 -0.89585 -0.85364 Beta occ. eigenvalues -- -0.79616 -0.78165 -0.69301 -0.62291 -0.56322 Beta occ. eigenvalues -- -0.55374 -0.53903 -0.51850 -0.49925 -0.48715 Beta occ. eigenvalues -- -0.47170 -0.45724 -0.44554 -0.44365 -0.42553 Beta occ. eigenvalues -- -0.41086 -0.40867 -0.33989 Beta virt. eigenvalues -- -0.05461 0.03005 0.03688 0.03833 0.04237 Beta virt. eigenvalues -- 0.05429 0.05603 0.05667 0.06018 0.06568 Beta virt. eigenvalues -- 0.07683 0.08079 0.08257 0.08583 0.10176 Beta virt. eigenvalues -- 0.11386 0.11439 0.12038 0.12455 0.12711 Beta virt. eigenvalues -- 0.12794 0.13560 0.13806 0.14253 0.14564 Beta virt. eigenvalues -- 0.14870 0.15129 0.15476 0.15897 0.16667 Beta virt. eigenvalues -- 0.17175 0.17255 0.18308 0.18880 0.19827 Beta virt. eigenvalues -- 0.20264 0.20384 0.22026 0.22500 0.23269 Beta virt. eigenvalues -- 0.23668 0.24400 0.24714 0.25496 0.25823 Beta virt. eigenvalues -- 0.26791 0.27183 0.27270 0.27615 0.28482 Beta virt. eigenvalues -- 0.28532 0.29541 0.29735 0.30212 0.30953 Beta virt. eigenvalues -- 0.31689 0.32209 0.32753 0.33183 0.33938 Beta virt. eigenvalues -- 0.34010 0.34458 0.35396 0.35923 0.36480 Beta virt. eigenvalues -- 0.36685 0.36935 0.37524 0.38352 0.38491 Beta virt. eigenvalues -- 0.39054 0.39386 0.39554 0.40304 0.40727 Beta virt. eigenvalues -- 0.40880 0.41306 0.41596 0.41919 0.42378 Beta virt. eigenvalues -- 0.42973 0.43163 0.43817 0.44358 0.44525 Beta virt. eigenvalues -- 0.44948 0.45762 0.46192 0.46514 0.47171 Beta virt. eigenvalues -- 0.47611 0.47987 0.48581 0.48917 0.49254 Beta virt. eigenvalues -- 0.49866 0.50547 0.51757 0.52274 0.53156 Beta virt. eigenvalues -- 0.53783 0.54087 0.54699 0.55070 0.55167 Beta virt. eigenvalues -- 0.55600 0.56377 0.56619 0.56977 0.58230 Beta virt. eigenvalues -- 0.58475 0.59284 0.59331 0.60478 0.61211 Beta virt. eigenvalues -- 0.61665 0.62102 0.62439 0.63497 0.64109 Beta virt. eigenvalues -- 0.64424 0.65082 0.66077 0.66534 0.67668 Beta virt. eigenvalues -- 0.68266 0.68680 0.69755 0.70248 0.71481 Beta virt. eigenvalues -- 0.71834 0.73268 0.74201 0.74246 0.74630 Beta virt. eigenvalues -- 0.75309 0.75957 0.76819 0.77583 0.78485 Beta virt. eigenvalues -- 0.79794 0.80109 0.80287 0.81269 0.81440 Beta virt. eigenvalues -- 0.82215 0.83062 0.83923 0.84538 0.84935 Beta virt. eigenvalues -- 0.85383 0.86312 0.86846 0.87646 0.87686 Beta virt. eigenvalues -- 0.88144 0.88793 0.89260 0.89879 0.91177 Beta virt. eigenvalues -- 0.92024 0.92563 0.92924 0.93574 0.93872 Beta virt. eigenvalues -- 0.94572 0.95432 0.96418 0.96607 0.97733 Beta virt. eigenvalues -- 0.98583 0.98776 0.99468 1.00129 1.01022 Beta virt. eigenvalues -- 1.01813 1.02533 1.03372 1.03812 1.04022 Beta virt. eigenvalues -- 1.04665 1.06107 1.06287 1.07768 1.07929 Beta virt. eigenvalues -- 1.08944 1.09549 1.10370 1.11656 1.11719 Beta virt. eigenvalues -- 1.12898 1.13549 1.14129 1.14312 1.15186 Beta virt. eigenvalues -- 1.15832 1.17005 1.17624 1.18207 1.18581 Beta virt. eigenvalues -- 1.18930 1.19427 1.20915 1.21347 1.22129 Beta virt. eigenvalues -- 1.23398 1.23881 1.24326 1.25458 1.25891 Beta virt. eigenvalues -- 1.26801 1.27810 1.28464 1.29834 1.30383 Beta virt. eigenvalues -- 1.31882 1.32326 1.33272 1.33483 1.34227 Beta virt. eigenvalues -- 1.35208 1.36587 1.37170 1.38236 1.38915 Beta virt. eigenvalues -- 1.39782 1.40409 1.41138 1.42370 1.43029 Beta virt. eigenvalues -- 1.43396 1.44412 1.44921 1.46218 1.46964 Beta virt. eigenvalues -- 1.47481 1.48076 1.48656 1.49822 1.50286 Beta virt. eigenvalues -- 1.50778 1.52205 1.52635 1.52938 1.54181 Beta virt. eigenvalues -- 1.54956 1.55415 1.56182 1.57746 1.58074 Beta virt. eigenvalues -- 1.58817 1.59059 1.59748 1.60803 1.61327 Beta virt. eigenvalues -- 1.62402 1.62437 1.62885 1.63927 1.64260 Beta virt. eigenvalues -- 1.65098 1.65978 1.67106 1.67388 1.67678 Beta virt. eigenvalues -- 1.68537 1.70318 1.71277 1.71820 1.72549 Beta virt. eigenvalues -- 1.72827 1.73927 1.74174 1.74717 1.75925 Beta virt. eigenvalues -- 1.76714 1.78056 1.78351 1.78804 1.79306 Beta virt. eigenvalues -- 1.80208 1.81540 1.81888 1.82848 1.83763 Beta virt. eigenvalues -- 1.85224 1.86262 1.86540 1.88307 1.88993 Beta virt. eigenvalues -- 1.90142 1.90644 1.92283 1.93108 1.93798 Beta virt. eigenvalues -- 1.94195 1.94966 1.95919 1.96926 1.97549 Beta virt. eigenvalues -- 1.98273 2.00127 2.02469 2.02726 2.03254 Beta virt. eigenvalues -- 2.03610 2.04663 2.05471 2.07900 2.09427 Beta virt. eigenvalues -- 2.10999 2.11716 2.12173 2.12993 2.14087 Beta virt. eigenvalues -- 2.15127 2.15894 2.16367 2.17442 2.19231 Beta virt. eigenvalues -- 2.19714 2.20223 2.22059 2.23900 2.24814 Beta virt. eigenvalues -- 2.25202 2.25860 2.27609 2.29597 2.30178 Beta virt. eigenvalues -- 2.33264 2.33530 2.33918 2.35080 2.37439 Beta virt. eigenvalues -- 2.38517 2.40042 2.40316 2.42883 2.45120 Beta virt. eigenvalues -- 2.45649 2.47716 2.50181 2.51698 2.53695 Beta virt. eigenvalues -- 2.58137 2.59177 2.60730 2.64443 2.65714 Beta virt. eigenvalues -- 2.68066 2.69130 2.71626 2.75392 2.76984 Beta virt. eigenvalues -- 2.84277 2.88703 2.91455 2.92892 2.98053 Beta virt. eigenvalues -- 2.99443 3.04189 3.04561 3.08718 3.10161 Beta virt. eigenvalues -- 3.11572 3.17472 3.18508 3.23274 3.23702 Beta virt. eigenvalues -- 3.27101 3.27904 3.28641 3.30814 3.32582 Beta virt. eigenvalues -- 3.33506 3.35308 3.36200 3.36449 3.38083 Beta virt. eigenvalues -- 3.41136 3.42497 3.43860 3.45033 3.45416 Beta virt. eigenvalues -- 3.46455 3.48568 3.48715 3.49675 3.51383 Beta virt. eigenvalues -- 3.51955 3.52940 3.53520 3.54535 3.55941 Beta virt. eigenvalues -- 3.56578 3.57720 3.59034 3.60885 3.61014 Beta virt. eigenvalues -- 3.61324 3.62105 3.63562 3.65375 3.65814 Beta virt. eigenvalues -- 3.66330 3.67543 3.68132 3.70078 3.72258 Beta virt. eigenvalues -- 3.72680 3.74246 3.75298 3.76615 3.77203 Beta virt. eigenvalues -- 3.78079 3.78512 3.79651 3.80428 3.82381 Beta virt. eigenvalues -- 3.82760 3.83565 3.84077 3.86240 3.86702 Beta virt. eigenvalues -- 3.89018 3.90023 3.91735 3.92583 3.93930 Beta virt. eigenvalues -- 3.95193 3.96222 3.97099 3.99694 4.00335 Beta virt. eigenvalues -- 4.01551 4.02730 4.03410 4.04306 4.05140 Beta virt. eigenvalues -- 4.06603 4.08179 4.09358 4.10402 4.11758 Beta virt. eigenvalues -- 4.12750 4.13068 4.13535 4.17048 4.17451 Beta virt. eigenvalues -- 4.18547 4.20742 4.22655 4.23165 4.26121 Beta virt. eigenvalues -- 4.26952 4.27899 4.29562 4.32985 4.33571 Beta virt. eigenvalues -- 4.36225 4.37450 4.39767 4.40504 4.42227 Beta virt. eigenvalues -- 4.43499 4.45160 4.45930 4.48476 4.49409 Beta virt. eigenvalues -- 4.51380 4.51992 4.53108 4.55660 4.56642 Beta virt. eigenvalues -- 4.58891 4.59483 4.62102 4.62445 4.63812 Beta virt. eigenvalues -- 4.64233 4.65593 4.66911 4.68626 4.69944 Beta virt. eigenvalues -- 4.70206 4.72071 4.73403 4.75677 4.76406 Beta virt. eigenvalues -- 4.78652 4.79553 4.81721 4.84258 4.86121 Beta virt. eigenvalues -- 4.87484 4.89517 4.90149 4.93612 4.94779 Beta virt. eigenvalues -- 4.95601 4.98243 5.00447 5.02072 5.02826 Beta virt. eigenvalues -- 5.04355 5.04528 5.07129 5.08110 5.08867 Beta virt. eigenvalues -- 5.09085 5.11167 5.11970 5.15732 5.16722 Beta virt. eigenvalues -- 5.17697 5.18193 5.20567 5.22586 5.23389 Beta virt. eigenvalues -- 5.23768 5.24474 5.26278 5.28568 5.29994 Beta virt. eigenvalues -- 5.31398 5.32365 5.34468 5.35908 5.37851 Beta virt. eigenvalues -- 5.40786 5.41864 5.43072 5.45220 5.46911 Beta virt. eigenvalues -- 5.47297 5.48684 5.53012 5.54882 5.56964 Beta virt. eigenvalues -- 5.58295 5.59865 5.62648 5.63508 5.64405 Beta virt. eigenvalues -- 5.67514 5.72409 5.78229 5.82937 5.83847 Beta virt. eigenvalues -- 5.85355 5.88209 5.89259 5.92700 5.94101 Beta virt. eigenvalues -- 5.97560 5.98762 6.00039 6.02449 6.03334 Beta virt. eigenvalues -- 6.06764 6.10440 6.10856 6.13040 6.31987 Beta virt. eigenvalues -- 6.38089 6.50553 6.52307 6.55134 6.56410 Beta virt. eigenvalues -- 6.59682 6.61661 6.64837 6.69657 6.71991 Beta virt. eigenvalues -- 6.75088 6.81401 6.85042 6.86756 6.92276 Beta virt. eigenvalues -- 7.19017 7.20282 7.25705 7.56973 7.60119 Beta virt. eigenvalues -- 7.64077 15.60742 17.17883 17.34320 17.58057 Beta virt. eigenvalues -- 17.85638 18.26637 19.32870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386370 0.490289 0.001976 -0.001210 -0.072478 -0.022552 2 C 0.490289 6.745588 0.416494 0.451950 -0.586647 0.030835 3 H 0.001976 0.416494 0.347154 0.005493 -0.024634 -0.004908 4 H -0.001210 0.451950 0.005493 0.375425 -0.061247 0.007485 5 C -0.072478 -0.586647 -0.024634 -0.061247 5.907989 -0.129723 6 C -0.022552 0.030835 -0.004908 0.007485 -0.129723 6.038544 7 H -0.002119 0.023069 -0.008279 0.005383 -0.042293 0.396226 8 H -0.027684 -0.120998 -0.002676 -0.006881 -0.047360 0.414230 9 C 0.005314 0.003682 0.003099 -0.002346 0.053099 0.071072 10 H 0.000202 -0.001103 -0.000126 -0.000355 0.005050 0.001031 11 H -0.000264 0.003050 0.000693 0.000278 0.002774 -0.103530 12 C -0.000739 -0.003685 0.000742 0.001102 -0.033567 0.098357 13 H -0.000169 0.002847 0.000096 0.000173 -0.001770 -0.001226 14 H -0.001802 -0.011517 -0.000100 0.000111 -0.005049 -0.007574 15 H 0.000144 0.001296 0.000082 0.000050 -0.008815 0.000440 16 C 0.008291 -0.110645 -0.018339 -0.047785 -0.349042 -0.142786 17 H -0.003014 -0.030346 -0.002088 -0.003304 0.083691 0.001759 18 H 0.003491 0.023686 0.000185 -0.002285 -0.132498 -0.063056 19 H -0.000776 -0.042205 -0.005393 -0.011697 -0.095288 0.007496 20 O 0.015036 0.096682 -0.001699 0.009601 -0.870174 0.169100 7 8 9 10 11 12 1 H -0.002119 -0.027684 0.005314 0.000202 -0.000264 -0.000739 2 C 0.023069 -0.120998 0.003682 -0.001103 0.003050 -0.003685 3 H -0.008279 -0.002676 0.003099 -0.000126 0.000693 0.000742 4 H 0.005383 -0.006881 -0.002346 -0.000355 0.000278 0.001102 5 C -0.042293 -0.047360 0.053099 0.005050 0.002774 -0.033567 6 C 0.396226 0.414230 0.071072 0.001031 -0.103530 0.098357 7 H 0.568524 -0.047806 -0.161508 -0.003646 -0.027241 0.018448 8 H -0.047806 0.492837 -0.031424 0.004346 -0.010122 -0.009664 9 C -0.161508 -0.031424 5.647851 0.449749 0.465349 -0.027350 10 H -0.003646 0.004346 0.449749 0.402644 -0.030916 0.014590 11 H -0.027241 -0.010122 0.465349 -0.030916 0.527538 -0.103905 12 C 0.018448 -0.009664 -0.027350 0.014590 -0.103905 5.843416 13 H 0.002890 -0.000625 0.015194 0.004401 -0.014795 0.401973 14 H 0.002752 0.007955 -0.000274 0.000273 0.000800 0.319546 15 H 0.000048 -0.002141 -0.033996 -0.003146 -0.002950 0.462875 16 C 0.005959 0.030281 -0.024549 0.005504 0.001629 -0.016066 17 H -0.011950 0.008012 0.001002 0.000028 -0.000768 0.000499 18 H 0.004184 -0.002909 -0.010906 -0.007320 -0.000469 0.002457 19 H -0.000784 0.003727 0.009052 0.003057 0.000056 -0.003353 20 O 0.001660 0.001859 -0.016421 -0.002209 -0.000532 0.001784 13 14 15 16 17 18 1 H -0.000169 -0.001802 0.000144 0.008291 -0.003014 0.003491 2 C 0.002847 -0.011517 0.001296 -0.110645 -0.030346 0.023686 3 H 0.000096 -0.000100 0.000082 -0.018339 -0.002088 0.000185 4 H 0.000173 0.000111 0.000050 -0.047785 -0.003304 -0.002285 5 C -0.001770 -0.005049 -0.008815 -0.349042 0.083691 -0.132498 6 C -0.001226 -0.007574 0.000440 -0.142786 0.001759 -0.063056 7 H 0.002890 0.002752 0.000048 0.005959 -0.011950 0.004184 8 H -0.000625 0.007955 -0.002141 0.030281 0.008012 -0.002909 9 C 0.015194 -0.000274 -0.033996 -0.024549 0.001002 -0.010906 10 H 0.004401 0.000273 -0.003146 0.005504 0.000028 -0.007320 11 H -0.014795 0.000800 -0.002950 0.001629 -0.000768 -0.000469 12 C 0.401973 0.319546 0.462875 -0.016066 0.000499 0.002457 13 H 0.347587 0.003106 0.010983 -0.002684 0.000030 0.000082 14 H 0.003106 0.357867 -0.010606 0.003574 0.000433 -0.001165 15 H 0.010983 -0.010606 0.362360 0.001974 -0.000404 0.000719 16 C -0.002684 0.003574 0.001974 6.597918 0.299252 0.452739 17 H 0.000030 0.000433 -0.000404 0.299252 0.371741 -0.020342 18 H 0.000082 -0.001165 0.000719 0.452739 -0.020342 0.422203 19 H -0.000469 -0.001002 0.000017 0.548659 -0.006068 -0.013014 20 O -0.003191 0.024911 -0.000380 0.108220 -0.013433 0.034731 19 20 1 H -0.000776 0.015036 2 C -0.042205 0.096682 3 H -0.005393 -0.001699 4 H -0.011697 0.009601 5 C -0.095288 -0.870174 6 C 0.007496 0.169100 7 H -0.000784 0.001660 8 H 0.003727 0.001859 9 C 0.009052 -0.016421 10 H 0.003057 -0.002209 11 H 0.000056 -0.000532 12 C -0.003353 0.001784 13 H -0.000469 -0.003191 14 H -0.001002 0.024911 15 H 0.000017 -0.000380 16 C 0.548659 0.108220 17 H -0.006068 -0.013433 18 H -0.013014 0.034731 19 H 0.434721 -0.004715 20 O -0.004715 9.434635 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005486 0.014362 -0.005336 0.003647 -0.021847 0.002845 2 C 0.014362 0.145427 -0.009585 0.012182 -0.043668 0.002453 3 H -0.005336 -0.009585 0.014760 -0.003704 0.026676 -0.005520 4 H 0.003647 0.012182 -0.003704 -0.000826 -0.012591 0.002118 5 C -0.021847 -0.043668 0.026676 -0.012591 0.089207 -0.005058 6 C 0.002845 0.002453 -0.005520 0.002118 -0.005058 0.024804 7 H 0.002187 0.004617 -0.004796 0.000781 0.002625 0.003570 8 H -0.004284 -0.005130 0.002148 -0.000750 -0.006952 -0.002246 9 C -0.000297 -0.001923 0.001093 -0.000327 0.004798 -0.004103 10 H -0.000130 -0.000406 0.000231 -0.000057 -0.000398 -0.000218 11 H -0.000043 -0.000131 0.000243 -0.000043 -0.000985 0.000325 12 C 0.000194 0.000426 -0.000046 0.000086 0.004465 0.000347 13 H 0.000000 -0.000053 -0.000022 -0.000001 0.000871 -0.000007 14 H -0.000181 -0.000100 0.000325 -0.000117 -0.002241 -0.000286 15 H 0.000017 0.000014 -0.000047 0.000014 -0.000212 0.000006 16 C -0.000518 0.004689 0.004275 -0.001702 0.015199 0.012420 17 H 0.000495 0.001624 -0.003927 0.001319 0.002697 0.001491 18 H 0.000047 0.000598 0.000981 -0.000459 -0.001905 -0.002002 19 H -0.000534 -0.003118 0.000666 -0.001030 -0.006133 0.000647 20 O 0.008645 0.011917 -0.011129 0.006102 -0.189372 0.015496 7 8 9 10 11 12 1 H 0.002187 -0.004284 -0.000297 -0.000130 -0.000043 0.000194 2 C 0.004617 -0.005130 -0.001923 -0.000406 -0.000131 0.000426 3 H -0.004796 0.002148 0.001093 0.000231 0.000243 -0.000046 4 H 0.000781 -0.000750 -0.000327 -0.000057 -0.000043 0.000086 5 C 0.002625 -0.006952 0.004798 -0.000398 -0.000985 0.004465 6 C 0.003570 -0.002246 -0.004103 -0.000218 0.000325 0.000347 7 H 0.003429 -0.004693 0.001597 -0.002416 -0.000335 -0.000209 8 H -0.004693 0.015953 -0.001658 0.001210 -0.000641 -0.001289 9 C 0.001597 -0.001658 -0.001041 -0.000697 0.001718 0.000177 10 H -0.002416 0.001210 -0.000697 0.003031 0.000086 -0.000170 11 H -0.000335 -0.000641 0.001718 0.000086 0.002270 0.000552 12 C -0.000209 -0.001289 0.000177 -0.000170 0.000552 0.012764 13 H 0.000069 0.000102 -0.000238 -0.000019 -0.000148 0.001025 14 H -0.000175 0.000261 -0.000581 0.000370 -0.000459 0.001385 15 H 0.000038 0.000173 0.001041 -0.000708 0.000658 -0.001542 16 C -0.005148 0.001279 0.004272 -0.001151 0.000317 -0.000791 17 H 0.002266 -0.000245 -0.001549 0.000045 -0.000410 0.000152 18 H -0.001676 0.000138 0.001938 0.000586 0.000209 -0.000245 19 H -0.000027 0.000381 -0.000003 -0.000142 0.000033 -0.000120 20 O -0.002199 0.007699 -0.000861 0.001621 0.000627 -0.008103 13 14 15 16 17 18 1 H 0.000000 -0.000181 0.000017 -0.000518 0.000495 0.000047 2 C -0.000053 -0.000100 0.000014 0.004689 0.001624 0.000598 3 H -0.000022 0.000325 -0.000047 0.004275 -0.003927 0.000981 4 H -0.000001 -0.000117 0.000014 -0.001702 0.001319 -0.000459 5 C 0.000871 -0.002241 -0.000212 0.015199 0.002697 -0.001905 6 C -0.000007 -0.000286 0.000006 0.012420 0.001491 -0.002002 7 H 0.000069 -0.000175 0.000038 -0.005148 0.002266 -0.001676 8 H 0.000102 0.000261 0.000173 0.001279 -0.000245 0.000138 9 C -0.000238 -0.000581 0.001041 0.004272 -0.001549 0.001938 10 H -0.000019 0.000370 -0.000708 -0.001151 0.000045 0.000586 11 H -0.000148 -0.000459 0.000658 0.000317 -0.000410 0.000209 12 C 0.001025 0.001385 -0.001542 -0.000791 0.000152 -0.000245 13 H 0.000058 0.000485 -0.000395 0.000215 0.000029 0.000038 14 H 0.000485 -0.003255 0.001564 -0.000047 -0.000429 0.000040 15 H -0.000395 0.001564 0.001850 -0.000196 0.000062 -0.000239 16 C 0.000215 -0.000047 -0.000196 -0.019368 -0.007462 0.002029 17 H 0.000029 -0.000429 0.000062 -0.007462 0.009953 -0.005672 18 H 0.000038 0.000040 -0.000239 0.002029 -0.005672 0.007652 19 H 0.000011 0.000094 0.000001 0.002707 -0.000768 0.000663 20 O -0.000801 0.005243 -0.000144 -0.002682 -0.001251 -0.001230 19 20 1 H -0.000534 0.008645 2 C -0.003118 0.011917 3 H 0.000666 -0.011129 4 H -0.001030 0.006102 5 C -0.006133 -0.189372 6 C 0.000647 0.015496 7 H -0.000027 -0.002199 8 H 0.000381 0.007699 9 C -0.000003 -0.000861 10 H -0.000142 0.001621 11 H 0.000033 0.000627 12 C -0.000120 -0.008103 13 H 0.000011 -0.000801 14 H 0.000094 0.005243 15 H 0.000001 -0.000144 16 C 0.002707 -0.002682 17 H -0.000768 -0.001251 18 H 0.000663 -0.001230 19 H 0.003124 0.003773 20 O 0.003773 1.072096 Mulliken charges and spin densities: 1 2 1 H 0.221694 0.004752 2 C -1.382322 0.134196 3 H 0.292227 0.007287 4 H 0.280059 0.004639 5 C 2.407981 -0.144824 6 C -0.761220 0.047082 7 H 0.276483 -0.000496 8 H 0.347040 0.001454 9 C -0.415692 0.003357 10 H 0.157945 0.000667 11 H 0.293323 0.003843 12 C -0.967459 0.009058 13 H 0.235565 0.001220 14 H 0.317762 0.001895 15 H 0.221448 0.001955 16 C -1.352105 0.008339 17 H 0.325270 -0.001580 18 H 0.309485 0.001489 19 H 0.177980 0.000223 20 O -0.985466 0.915446 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.588342 0.150874 5 C 2.407981 -0.144824 6 C -0.137696 0.048040 9 C 0.035576 0.007867 12 C -0.192684 0.014126 16 C -0.539370 0.008471 20 O -0.985466 0.915446 Electronic spatial extent (au): = 881.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3582 Y= -0.9520 Z= -1.8055 Tot= 2.0723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3723 YY= -45.7589 ZZ= -48.5929 XY= 0.5775 XZ= 0.6684 YZ= -1.3961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5358 YY= 0.1491 ZZ= -2.6848 XY= 0.5775 XZ= 0.6684 YZ= -1.3961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1533 YYY= 0.4059 ZZZ= -1.1281 XYY= -0.5188 XXY= 0.4663 XXZ= 1.9218 XZZ= -0.5386 YZZ= -2.9989 YYZ= 1.1080 XYZ= 0.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.6799 YYYY= -246.6145 ZZZZ= -236.0911 XXXY= -4.2645 XXXZ= -8.9734 YYYX= -1.4888 YYYZ= 0.0922 ZZZX= 1.5798 ZZZY= 0.5563 XXYY= -159.3725 XXZZ= -160.0115 YYZZ= -79.7266 XXYZ= 1.0071 YYXZ= -1.4385 ZZXY= 2.6093 N-N= 3.324570737285D+02 E-N=-1.389486230313D+03 KE= 3.096946188568D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00159 -7.11630 -2.53927 -2.37374 2 C(13) 0.07638 85.86329 30.63816 28.64091 3 H(1) 0.00732 32.70944 11.67154 10.91069 4 H(1) -0.00159 -7.12085 -2.54089 -2.37526 5 C(13) -0.02949 -33.14741 -11.82782 -11.05679 6 C(13) 0.01448 16.27318 5.80667 5.42815 7 H(1) 0.00015 0.65612 0.23412 0.21886 8 H(1) -0.00056 -2.49300 -0.88956 -0.83158 9 C(13) -0.00140 -1.57479 -0.56192 -0.52529 10 H(1) 0.00015 0.67367 0.24038 0.22471 11 H(1) 0.00185 8.26940 2.95073 2.75838 12 C(13) 0.00329 3.69834 1.31966 1.23363 13 H(1) -0.00013 -0.57125 -0.20384 -0.19055 14 H(1) 0.00241 10.79371 3.85146 3.60039 15 H(1) 0.00155 6.94858 2.47942 2.31780 16 C(13) 0.00236 2.65712 0.94813 0.88632 17 H(1) -0.00022 -0.99813 -0.35616 -0.33294 18 H(1) -0.00022 -0.99805 -0.35613 -0.33291 19 H(1) -0.00009 -0.40558 -0.14472 -0.13529 20 O(17) 0.03363 -20.38812 -7.27499 -6.80075 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005277 0.012225 -0.006948 2 Atom 0.079779 -0.008515 -0.071263 3 Atom -0.003612 -0.006572 0.010184 4 Atom 0.021390 -0.010441 -0.010949 5 Atom 0.022409 -0.036559 0.014150 6 Atom 0.004172 0.009742 -0.013913 7 Atom -0.002702 -0.000368 0.003070 8 Atom -0.004992 0.010478 -0.005487 9 Atom 0.007160 -0.005350 -0.001810 10 Atom 0.000543 -0.003085 0.002541 11 Atom 0.001209 -0.000392 -0.000817 12 Atom 0.012341 -0.003569 -0.008772 13 Atom 0.007519 -0.002834 -0.004685 14 Atom 0.018037 -0.006494 -0.011543 15 Atom 0.004818 -0.002096 -0.002722 16 Atom -0.013039 -0.004225 0.017264 17 Atom -0.003947 -0.003387 0.007334 18 Atom -0.005920 -0.001657 0.007578 19 Atom -0.002946 -0.000330 0.003276 20 Atom 2.872016 -1.399888 -1.472127 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013407 0.001007 -0.005973 2 Atom 0.103255 0.030528 0.020500 3 Atom 0.005723 0.005007 0.007420 4 Atom -0.001131 0.001619 0.005110 5 Atom 0.020262 -0.007093 0.016855 6 Atom -0.040022 -0.023978 0.028693 7 Atom -0.001103 -0.000153 0.007877 8 Atom -0.008188 -0.001456 0.002695 9 Atom -0.003860 -0.006065 0.003108 10 Atom 0.000069 -0.004646 0.000248 11 Atom -0.002219 -0.002519 0.001853 12 Atom -0.012582 -0.010879 0.007267 13 Atom -0.004643 0.001154 -0.001222 14 Atom 0.004658 -0.006862 -0.000336 15 Atom 0.001238 -0.001836 -0.000102 16 Atom -0.002901 0.005960 -0.014560 17 Atom 0.000180 0.001503 -0.001743 18 Atom 0.002169 -0.002474 -0.008519 19 Atom -0.004282 0.005932 -0.007617 20 Atom 1.244685 -1.086900 -0.292862 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0145 -7.760 -2.769 -2.588 0.7410 -0.4767 -0.4730 1 H(1) Bbb -0.0058 -3.088 -1.102 -1.030 0.4973 -0.0838 0.8635 Bcc 0.0203 10.848 3.871 3.619 0.4512 0.8751 -0.1750 Baa -0.0774 -10.384 -3.705 -3.464 0.0809 -0.3938 0.9156 2 C(13) Bbb -0.0765 -10.272 -3.665 -3.426 -0.5614 0.7410 0.3684 Bcc 0.1539 20.656 7.371 6.890 0.8236 0.5438 0.1612 Baa -0.0115 -6.136 -2.189 -2.047 -0.5040 0.8462 -0.1732 3 H(1) Bbb -0.0039 -2.096 -0.748 -0.699 0.7939 0.3749 -0.4788 Bcc 0.0154 8.232 2.937 2.746 0.3402 0.3788 0.8607 Baa -0.0159 -8.491 -3.030 -2.832 -0.0523 -0.6873 0.7245 4 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 -0.0108 0.7258 0.6878 Bcc 0.0215 11.469 4.092 3.826 0.9986 -0.0281 0.0454 Baa -0.0482 -6.464 -2.306 -2.156 -0.2908 0.9147 -0.2805 5 C(13) Bbb 0.0192 2.571 0.917 0.858 0.0857 0.3169 0.9446 Bcc 0.0290 3.893 1.389 1.298 0.9529 0.2506 -0.1706 Baa -0.0344 -4.615 -1.647 -1.540 0.4514 0.7367 -0.5036 6 C(13) Bbb -0.0304 -4.080 -1.456 -1.361 0.6516 0.1135 0.7500 Bcc 0.0648 8.695 3.103 2.900 -0.6097 0.6667 0.4288 Baa -0.0069 -3.656 -1.305 -1.220 0.1825 0.7714 -0.6096 7 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.9809 -0.1008 0.1662 Bcc 0.0095 5.051 1.802 1.685 -0.0667 0.6283 0.7751 Baa -0.0085 -4.561 -1.627 -1.521 0.9189 0.3811 0.1016 8 H(1) Bbb -0.0059 -3.161 -1.128 -1.055 -0.0346 -0.1788 0.9833 Bcc 0.0145 7.722 2.755 2.576 -0.3929 0.9071 0.1511 Baa -0.0072 -0.962 -0.343 -0.321 0.0404 0.8835 -0.4667 9 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 0.5246 0.3787 0.7625 Bcc 0.0116 1.558 0.556 0.520 0.8504 -0.2757 -0.4482 Baa -0.0034 -1.796 -0.641 -0.599 0.6168 -0.5993 0.5103 10 H(1) Bbb -0.0029 -1.563 -0.558 -0.522 0.4744 0.8004 0.3665 Bcc 0.0063 3.360 1.199 1.121 -0.6280 0.0160 0.7780 Baa -0.0026 -1.405 -0.501 -0.469 0.3589 -0.3575 0.8622 11 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 0.6117 0.7878 0.0720 Bcc 0.0046 2.443 0.872 0.815 0.7050 -0.5016 -0.5014 Baa -0.0142 -1.904 -0.679 -0.635 0.1750 -0.4064 0.8968 12 C(13) Bbb -0.0102 -1.370 -0.489 -0.457 0.5606 0.7899 0.2485 Bcc 0.0244 3.274 1.168 1.092 0.8094 -0.4592 -0.3661 Baa -0.0055 -2.915 -1.040 -0.972 0.1588 0.6326 0.7580 13 H(1) Bbb -0.0040 -2.132 -0.761 -0.711 0.3409 0.6854 -0.6435 Bcc 0.0095 5.047 1.801 1.683 0.9266 -0.3606 0.1068 Baa -0.0131 -7.007 -2.500 -2.337 0.2296 -0.1122 0.9668 14 H(1) Bbb -0.0072 -3.849 -1.373 -1.284 -0.1407 0.9791 0.1470 Bcc 0.0203 10.856 3.874 3.621 0.9631 0.1698 -0.2090 Baa -0.0032 -1.697 -0.606 -0.566 0.2479 -0.1940 0.9492 15 H(1) Bbb -0.0023 -1.206 -0.430 -0.402 -0.1105 0.9677 0.2266 Bcc 0.0054 2.903 1.036 0.968 0.9625 0.1610 -0.2185 Baa -0.0142 -1.902 -0.679 -0.635 0.9851 0.0432 -0.1667 16 C(13) Bbb -0.0116 -1.553 -0.554 -0.518 0.0360 0.8951 0.4445 Bcc 0.0257 3.455 1.233 1.152 0.1684 -0.4438 0.8801 Baa -0.0044 -2.330 -0.831 -0.777 0.8575 -0.4813 -0.1818 17 H(1) Bbb -0.0034 -1.827 -0.652 -0.610 0.4996 0.8634 0.0701 Bcc 0.0078 4.157 1.483 1.387 0.1233 -0.1509 0.9808 Baa -0.0072 -3.843 -1.371 -1.282 -0.6172 0.7219 0.3128 18 H(1) Bbb -0.0060 -3.199 -1.141 -1.067 0.7689 0.4691 0.4346 Bcc 0.0132 7.042 2.513 2.349 -0.1670 -0.5087 0.8446 Baa -0.0066 -3.547 -1.266 -1.183 -0.6440 0.3705 0.6693 19 H(1) Bbb -0.0061 -3.236 -1.155 -1.080 0.6374 0.7437 0.2017 Bcc 0.0127 6.783 2.420 2.263 0.4230 -0.5565 0.7151 Baa -1.7361 125.627 44.827 41.905 -0.2793 0.9561 -0.0891 20 O(17) Bbb -1.7287 125.089 44.635 41.725 0.1899 0.1459 0.9709 Bcc 3.4649 -250.716 -89.462 -83.630 0.9413 0.2542 -0.2223 --------------------------------------------------------------------------------- 1\1\GINC-NODE381\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M003\\0,2\H,-1.9918836 945,-1.7811517374,-0.4264452082\C,-2.1168843251,-0.7054122872,-0.32338 53069\H,-2.435307692,-0.283405865,-1.2763199933\H,-2.8785491185,-0.501 9354384,0.4268016334\C,-0.77316936,-0.0376178421,0.0752787138\C,0.3011 160655,-0.4626142981,-0.9510174759\H,-0.0769270629,-0.227598731,-1.949 0408349\H,0.3978070714,-1.5487608104,-0.8871495944\C,1.6705712013,0.18 56773209,-0.766843598\H,1.5912950821,1.2647878519,-0.916519343\H,2.320 6928351,-0.1786436589,-1.5654579785\C,2.3199609528,-0.1010086795,0.580 2741322\H,2.4218260938,-1.1743970624,0.7442711869\H,1.7241171502,0.295 6031377,1.4046860704\H,3.3114825513,0.348285361,0.6392112904\C,-0.9511 033557,1.4808835443,0.1524970501\H,-1.1304061492,1.9054497636,-0.83638 93032\H,-0.0607957914,1.948489465,0.5706755024\H,-1.794536171,1.724320 6672,0.7974207459\O,-0.5157802833,-0.5793757013,1.3064263108\\Version= EM64L-G09RevD.01\State=2-A\HF=-311.6509106\S2=0.754451\S2-1=0.\S2A=0.7 50016\RMSD=1.915e-09\RMSF=1.035e-05\Dipole=-0.1521879,0.2385291,-0.764 6455\Quadrupole=1.8937426,0.0792983,-1.9730409,0.0057461,0.6018588,1.0 859157\PG=C01 [X(C6H13O1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 2 days 14 hours 57 minutes 26.3 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 10:44:42 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-Conf03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.9918836945,-1.7811517374,-0.4264452082 C,0,-2.1168843251,-0.7054122872,-0.3233853069 H,0,-2.435307692,-0.283405865,-1.2763199933 H,0,-2.8785491185,-0.5019354384,0.4268016334 C,0,-0.77316936,-0.0376178421,0.0752787138 C,0,0.3011160655,-0.4626142981,-0.9510174759 H,0,-0.0769270629,-0.227598731,-1.9490408349 H,0,0.3978070714,-1.5487608104,-0.8871495944 C,0,1.6705712013,0.1856773209,-0.766843598 H,0,1.5912950821,1.2647878519,-0.916519343 H,0,2.3206928351,-0.1786436589,-1.5654579785 C,0,2.3199609528,-0.1010086795,0.5802741322 H,0,2.4218260938,-1.1743970624,0.7442711869 H,0,1.7241171502,0.2956031377,1.4046860704 H,0,3.3114825513,0.348285361,0.6392112904 C,0,-0.9511033557,1.4808835443,0.1524970501 H,0,-1.1304061492,1.9054497636,-0.8363893032 H,0,-0.0607957914,1.948489465,0.5706755024 H,0,-1.794536171,1.7243206672,0.7974207459 O,0,-0.5157802833,-0.5793757013,1.3064263108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5526 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5453 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5308 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.3695 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5263 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.091 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.4913 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.3061 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4999 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0191 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 108.1114 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3841 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.2307 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 109.8167 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 102.9059 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.7748 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.9525 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 111.6481 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8723 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2281 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.2643 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3296 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2231 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6255 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.7524 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.7055 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.169 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.8136 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7656 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2803 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9876 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.5241 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.9847 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.1552 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.2127 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8083 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.0631 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.5017 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 109.9709 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.3781 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.8092 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.0396 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.8895 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) 177.388 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -63.6088 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.9173 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 57.5811 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 176.5843 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.9187 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -61.5828 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 57.4204 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 53.5218 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.7975 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 175.8462 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -68.1731 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 176.5075 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 54.1512 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 165.7272 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 50.4078 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -71.9485 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.9605 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 171.7271 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 52.541 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 52.8331 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -67.4793 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 173.3346 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 178.5583 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 58.2459 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -60.9402 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -63.8298 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -178.5746 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 59.8798 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 57.7681 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -56.9767 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -178.5223 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 175.1068 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 60.362 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -61.1836 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 57.0961 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -62.3037 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) 177.4721 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) -179.2015 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 61.3988 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -58.8255 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -63.5767 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 177.0236 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 56.7993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.991884 -1.781152 -0.426445 2 6 0 -2.116884 -0.705412 -0.323385 3 1 0 -2.435308 -0.283406 -1.276320 4 1 0 -2.878549 -0.501935 0.426802 5 6 0 -0.773169 -0.037618 0.075279 6 6 0 0.301116 -0.462614 -0.951017 7 1 0 -0.076927 -0.227599 -1.949041 8 1 0 0.397807 -1.548761 -0.887150 9 6 0 1.670571 0.185677 -0.766844 10 1 0 1.591295 1.264788 -0.916519 11 1 0 2.320693 -0.178644 -1.565458 12 6 0 2.319961 -0.101009 0.580274 13 1 0 2.421826 -1.174397 0.744271 14 1 0 1.724117 0.295603 1.404686 15 1 0 3.311483 0.348285 0.639211 16 6 0 -0.951103 1.480884 0.152497 17 1 0 -1.130406 1.905450 -0.836389 18 1 0 -0.060796 1.948489 0.570676 19 1 0 -1.794536 1.724321 0.797421 20 8 0 -0.515780 -0.579376 1.306426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087870 0.000000 3 H 1.778245 1.089756 0.000000 4 H 1.774993 1.088263 1.773370 0.000000 5 C 2.185612 1.552563 2.156371 2.184441 0.000000 6 C 2.696584 2.509900 2.761513 3.465574 1.545314 7 H 2.898083 2.651884 2.453085 3.683609 2.149120 8 H 2.444765 2.711594 3.127158 3.681959 2.140329 9 C 4.171075 3.916059 4.163874 4.753114 2.594398 10 H 4.728329 4.240765 4.328959 4.990524 2.875868 11 H 4.739588 4.638138 4.765933 5.577251 3.504838 12 C 4.735860 4.568096 5.108110 5.216206 3.134724 13 H 4.606470 4.686121 5.335579 5.352286 3.456561 14 H 4.634071 4.329152 4.982355 4.772511 2.848649 15 H 5.813417 5.612846 6.090476 6.251759 4.141416 16 C 3.472646 2.522974 2.712397 2.778824 1.530840 17 H 3.808048 2.837765 2.586000 3.232206 2.175837 18 H 4.316662 3.474196 3.745805 3.736979 2.167375 19 H 3.718216 2.695128 2.956680 2.503729 2.160812 20 O 2.574100 2.288166 3.231526 2.522382 1.369480 6 7 8 9 10 6 C 0.000000 7 H 1.092794 0.000000 8 H 1.092311 1.760243 0.000000 9 C 1.526306 2.149916 2.154687 0.000000 10 H 2.156309 2.465012 3.056359 1.092322 0.000000 11 H 2.129992 2.428603 2.456586 1.092325 1.742595 12 C 2.559560 3.486909 2.818509 1.522702 2.153310 13 H 2.806786 3.793959 2.626468 2.167407 3.065555 14 H 2.854674 3.842523 3.226963 2.174969 2.518919 15 H 3.499813 4.302559 3.797113 2.167031 2.493856 16 C 2.561832 2.845972 3.475510 3.065277 2.766457 17 H 2.769499 2.626349 3.777510 3.287541 2.797235 18 H 2.874013 3.329353 3.816586 2.809643 2.325640 19 H 3.497353 3.781960 4.284531 4.101380 3.822645 20 O 2.403540 3.303696 2.566345 3.108679 3.575219 11 12 13 14 15 11 H 0.000000 12 C 2.147136 0.000000 13 H 2.517261 1.090612 0.000000 14 H 3.066361 1.091781 1.756088 0.000000 15 H 2.473840 1.090162 1.766660 1.763081 0.000000 16 C 4.050932 3.658584 4.333286 3.182715 4.437264 17 H 4.096959 4.235309 4.960070 3.970180 4.932802 18 H 3.841777 3.141423 3.993240 2.571677 3.733311 19 H 5.112688 4.506447 5.116942 3.845897 5.290551 20 O 4.056339 2.966068 3.049525 2.406737 3.994205 16 17 18 19 20 16 C 0.000000 17 H 1.091010 0.000000 18 H 1.089117 1.767979 0.000000 19 H 1.089297 1.772911 1.762816 0.000000 20 O 2.401193 3.338230 2.671786 2.683528 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 -2.039005 -1.510626 0.913660 2 6 0 -2.133648 -0.680098 0.217436 3 1 0 -2.434417 -1.057247 -0.759735 4 1 0 -2.893395 0.009175 0.580759 5 6 0 -0.773593 0.050860 0.054941 6 6 0 0.293846 -0.995551 -0.336969 7 1 0 -0.071631 -1.535104 -1.214186 8 1 0 0.358946 -1.714070 0.483174 9 6 0 1.680285 -0.431422 -0.635555 10 1 0 1.632876 0.220780 -1.510514 11 1 0 2.324193 -1.266284 -0.921143 12 6 0 2.313530 0.316049 0.530167 13 1 0 2.383602 -0.322303 1.411660 14 1 0 1.724658 1.191072 0.812214 15 1 0 3.317194 0.657412 0.276032 16 6 0 -0.908287 1.174645 -0.975803 17 1 0 -1.069718 0.771450 -1.976641 18 1 0 -0.007304 1.786284 -0.993209 19 1 0 -1.748023 1.818336 -0.716823 20 8 0 -0.538847 0.543028 1.311182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0281129 1.7641171 1.7311969 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 332.4701589802 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 = 332.4570737285 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.41D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf03-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 = 0.7545 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) = -311.650910612 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.11068513D+03 **** Warning!!: The largest beta MO coefficient is 0.11068847D+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= 6.00D+01 1.25D+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= 5.63D+00 3.62D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.68D-01 8.15D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.61D-03 4.37D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 1.66D-05 3.92D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 1.42D-07 2.61D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 1.53D-09 2.79D-06. 32 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 1.40D-11 2.77D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 1.18D-13 2.74D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 1.39D-15 3.42D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 3.43D-15 3.42D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 1.69D-15 3.40D-09. 2 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 7.02D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 466 with 63 vectors. Isotropic polarizability for W= 0.000000 80.31 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 -- -19.28412 -10.34907 -10.29279 -10.28558 -10.28214 Alpha occ. eigenvalues -- -10.27507 -10.26778 -1.13156 -0.90394 -0.86180 Alpha occ. eigenvalues -- -0.79915 -0.78412 -0.69623 -0.63291 -0.57662 Alpha occ. eigenvalues -- -0.56082 -0.54582 -0.52560 -0.51028 -0.49097 Alpha occ. eigenvalues -- -0.47683 -0.46812 -0.45877 -0.44728 -0.44085 Alpha occ. eigenvalues -- -0.42243 -0.41179 -0.37532 -0.35792 Alpha virt. eigenvalues -- 0.02973 0.03594 0.03835 0.04238 0.05400 Alpha virt. eigenvalues -- 0.05571 0.05645 0.06047 0.06560 0.07648 Alpha virt. eigenvalues -- 0.08083 0.08239 0.08580 0.10127 0.11273 Alpha virt. eigenvalues -- 0.11407 0.12023 0.12461 0.12703 0.12803 Alpha virt. eigenvalues -- 0.13490 0.13765 0.14241 0.14539 0.14818 Alpha virt. eigenvalues -- 0.15093 0.15419 0.15870 0.16626 0.17143 Alpha virt. eigenvalues -- 0.17215 0.18274 0.18827 0.19760 0.20239 Alpha virt. eigenvalues -- 0.20373 0.21989 0.22457 0.23229 0.23594 Alpha virt. eigenvalues -- 0.24409 0.24575 0.25324 0.25794 0.26510 Alpha virt. eigenvalues -- 0.27148 0.27187 0.27498 0.28177 0.28431 Alpha virt. eigenvalues -- 0.29463 0.29660 0.30139 0.30881 0.31567 Alpha virt. eigenvalues -- 0.32132 0.32708 0.33131 0.33904 0.33972 Alpha virt. eigenvalues -- 0.34355 0.35366 0.35839 0.36362 0.36613 Alpha virt. eigenvalues -- 0.36910 0.37436 0.38249 0.38419 0.38985 Alpha virt. eigenvalues -- 0.39366 0.39439 0.40237 0.40642 0.40858 Alpha virt. eigenvalues -- 0.41072 0.41490 0.41865 0.42130 0.42822 Alpha virt. eigenvalues -- 0.43129 0.43726 0.44277 0.44476 0.44798 Alpha virt. eigenvalues -- 0.45654 0.46135 0.46472 0.47157 0.47586 Alpha virt. eigenvalues -- 0.47915 0.48482 0.48863 0.49127 0.49842 Alpha virt. eigenvalues -- 0.50479 0.51722 0.52135 0.53130 0.53692 Alpha virt. eigenvalues -- 0.54044 0.54653 0.55022 0.55127 0.55565 Alpha virt. eigenvalues -- 0.56360 0.56583 0.56936 0.58175 0.58350 Alpha virt. eigenvalues -- 0.59264 0.59286 0.60437 0.61145 0.61500 Alpha virt. eigenvalues -- 0.62055 0.62414 0.63439 0.64012 0.64147 Alpha virt. eigenvalues -- 0.65009 0.65982 0.66423 0.67650 0.68112 Alpha virt. eigenvalues -- 0.68618 0.69536 0.70107 0.71041 0.71743 Alpha virt. eigenvalues -- 0.73143 0.74011 0.74208 0.74566 0.75207 Alpha virt. eigenvalues -- 0.75823 0.76726 0.77463 0.78403 0.79740 Alpha virt. eigenvalues -- 0.80059 0.80229 0.81232 0.81398 0.82154 Alpha virt. eigenvalues -- 0.83006 0.83899 0.84466 0.84905 0.85339 Alpha virt. eigenvalues -- 0.86261 0.86807 0.87585 0.87634 0.88104 Alpha virt. eigenvalues -- 0.88760 0.89184 0.89803 0.91118 0.91946 Alpha virt. eigenvalues -- 0.92526 0.92888 0.93418 0.93840 0.94499 Alpha virt. eigenvalues -- 0.95357 0.96356 0.96460 0.97671 0.98525 Alpha virt. eigenvalues -- 0.98679 0.99386 1.00048 1.00935 1.01721 Alpha virt. eigenvalues -- 1.02451 1.03256 1.03719 1.03936 1.04653 Alpha virt. eigenvalues -- 1.06038 1.06173 1.07689 1.07880 1.08918 Alpha virt. eigenvalues -- 1.09462 1.10263 1.11505 1.11639 1.12817 Alpha virt. eigenvalues -- 1.13396 1.14046 1.14202 1.15137 1.15824 Alpha virt. eigenvalues -- 1.16957 1.17582 1.18142 1.18515 1.18907 Alpha virt. eigenvalues -- 1.19359 1.20876 1.21270 1.22056 1.23275 Alpha virt. eigenvalues -- 1.23674 1.24235 1.25420 1.25784 1.26678 Alpha virt. eigenvalues -- 1.27719 1.28394 1.29713 1.30341 1.31797 Alpha virt. eigenvalues -- 1.32310 1.33102 1.33425 1.34068 1.35106 Alpha virt. eigenvalues -- 1.36471 1.37028 1.38227 1.38862 1.39698 Alpha virt. eigenvalues -- 1.40229 1.40973 1.42222 1.42853 1.43303 Alpha virt. eigenvalues -- 1.44347 1.44875 1.46030 1.46930 1.47427 Alpha virt. eigenvalues -- 1.47887 1.48467 1.49739 1.50167 1.50715 Alpha virt. eigenvalues -- 1.51912 1.52535 1.52878 1.54076 1.54904 Alpha virt. eigenvalues -- 1.55243 1.56023 1.57729 1.58040 1.58712 Alpha virt. eigenvalues -- 1.58968 1.59694 1.60698 1.61304 1.62290 Alpha virt. eigenvalues -- 1.62359 1.62802 1.63852 1.64138 1.65000 Alpha virt. eigenvalues -- 1.65917 1.67035 1.67306 1.67607 1.68423 Alpha virt. eigenvalues -- 1.70288 1.71190 1.71759 1.72484 1.72730 Alpha virt. eigenvalues -- 1.73868 1.74094 1.74612 1.75859 1.76639 Alpha virt. eigenvalues -- 1.77983 1.78239 1.78717 1.79197 1.80112 Alpha virt. eigenvalues -- 1.81454 1.81721 1.82744 1.83726 1.85079 Alpha virt. eigenvalues -- 1.86189 1.86489 1.88137 1.88907 1.90071 Alpha virt. eigenvalues -- 1.90529 1.92189 1.92930 1.93537 1.94141 Alpha virt. eigenvalues -- 1.94843 1.95832 1.96772 1.97385 1.98216 Alpha virt. eigenvalues -- 1.99951 2.02356 2.02489 2.03035 2.03408 Alpha virt. eigenvalues -- 2.04214 2.05147 2.07824 2.09341 2.10851 Alpha virt. eigenvalues -- 2.11531 2.11768 2.12784 2.13978 2.14886 Alpha virt. eigenvalues -- 2.15766 2.16227 2.17393 2.18965 2.19577 Alpha virt. eigenvalues -- 2.20111 2.21910 2.23802 2.24724 2.25026 Alpha virt. eigenvalues -- 2.25617 2.27448 2.29150 2.30041 2.33106 Alpha virt. eigenvalues -- 2.33357 2.33737 2.34880 2.37069 2.38286 Alpha virt. eigenvalues -- 2.39932 2.40220 2.42651 2.44758 2.45447 Alpha virt. eigenvalues -- 2.47583 2.49440 2.51425 2.53193 2.57444 Alpha virt. eigenvalues -- 2.58600 2.60340 2.63881 2.64987 2.67292 Alpha virt. eigenvalues -- 2.67846 2.70344 2.74869 2.76782 2.83619 Alpha virt. eigenvalues -- 2.87949 2.90736 2.92235 2.96940 2.98729 Alpha virt. eigenvalues -- 3.03758 3.04099 3.08325 3.09511 3.11267 Alpha virt. eigenvalues -- 3.17123 3.18388 3.23179 3.23626 3.26990 Alpha virt. eigenvalues -- 3.27664 3.28441 3.30664 3.32372 3.33273 Alpha virt. eigenvalues -- 3.35131 3.36016 3.36281 3.37837 3.40932 Alpha virt. eigenvalues -- 3.42381 3.43770 3.44930 3.45306 3.46339 Alpha virt. eigenvalues -- 3.48455 3.48537 3.49566 3.51228 3.51786 Alpha virt. eigenvalues -- 3.52748 3.53380 3.54437 3.55795 3.56448 Alpha virt. eigenvalues -- 3.57574 3.58956 3.60803 3.60864 3.61258 Alpha virt. eigenvalues -- 3.61992 3.63442 3.65215 3.65679 3.66212 Alpha virt. eigenvalues -- 3.67368 3.68006 3.69920 3.72097 3.72562 Alpha virt. eigenvalues -- 3.74065 3.75092 3.76450 3.77086 3.77984 Alpha virt. eigenvalues -- 3.78380 3.79557 3.80271 3.82269 3.82668 Alpha virt. eigenvalues -- 3.83373 3.83986 3.86150 3.86583 3.88843 Alpha virt. eigenvalues -- 3.89813 3.91654 3.92467 3.93766 3.95025 Alpha virt. eigenvalues -- 3.96050 3.96919 3.99589 4.00232 4.01427 Alpha virt. eigenvalues -- 4.02568 4.03274 4.04174 4.04960 4.06484 Alpha virt. eigenvalues -- 4.08088 4.09197 4.10259 4.11592 4.12667 Alpha virt. eigenvalues -- 4.12942 4.13400 4.16858 4.17323 4.18203 Alpha virt. eigenvalues -- 4.20619 4.22473 4.23066 4.25828 4.26768 Alpha virt. eigenvalues -- 4.27724 4.29205 4.32884 4.33437 4.36103 Alpha virt. eigenvalues -- 4.37342 4.39446 4.40367 4.41788 4.43177 Alpha virt. eigenvalues -- 4.44992 4.45784 4.48400 4.49194 4.51184 Alpha virt. eigenvalues -- 4.51911 4.52861 4.55545 4.56414 4.58775 Alpha virt. eigenvalues -- 4.59190 4.61976 4.62349 4.63723 4.64169 Alpha virt. eigenvalues -- 4.65445 4.66757 4.68540 4.69834 4.70065 Alpha virt. eigenvalues -- 4.71962 4.73372 4.75559 4.76235 4.78530 Alpha virt. eigenvalues -- 4.79472 4.81637 4.83990 4.85851 4.87380 Alpha virt. eigenvalues -- 4.89148 4.89808 4.93357 4.94454 4.95438 Alpha virt. eigenvalues -- 4.97969 5.00312 5.01388 5.02664 5.04236 Alpha virt. eigenvalues -- 5.04409 5.06756 5.07734 5.08592 5.09026 Alpha virt. eigenvalues -- 5.11044 5.11890 5.15580 5.16588 5.17613 Alpha virt. eigenvalues -- 5.17925 5.20377 5.22415 5.23272 5.23534 Alpha virt. eigenvalues -- 5.24310 5.26134 5.28314 5.29832 5.31040 Alpha virt. eigenvalues -- 5.32210 5.34261 5.35673 5.37168 5.40716 Alpha virt. eigenvalues -- 5.41461 5.43018 5.45065 5.46765 5.47068 Alpha virt. eigenvalues -- 5.48456 5.52745 5.54715 5.56733 5.58172 Alpha virt. eigenvalues -- 5.59727 5.62358 5.63334 5.64318 5.67388 Alpha virt. eigenvalues -- 5.72307 5.78174 5.82847 5.83683 5.85196 Alpha virt. eigenvalues -- 5.88138 5.89165 5.92536 5.93942 5.97481 Alpha virt. eigenvalues -- 5.98416 5.99936 6.02238 6.03092 6.06560 Alpha virt. eigenvalues -- 6.10091 6.10557 6.11514 6.31898 6.37395 Alpha virt. eigenvalues -- 6.46195 6.49579 6.52901 6.55690 6.59348 Alpha virt. eigenvalues -- 6.60986 6.63997 6.69170 6.71138 6.74086 Alpha virt. eigenvalues -- 6.78587 6.82257 6.84263 6.87550 7.12369 Alpha virt. eigenvalues -- 7.17039 7.19038 7.54888 7.56032 7.58287 Alpha virt. eigenvalues -- 15.57840 17.17860 17.34178 17.57942 17.85408 Alpha virt. eigenvalues -- 18.26603 19.32753 Beta occ. eigenvalues -- -19.26456 -10.34950 -10.29075 -10.28494 -10.28214 Beta occ. eigenvalues -- -10.27496 -10.26759 -1.08121 -0.89585 -0.85364 Beta occ. eigenvalues -- -0.79616 -0.78165 -0.69301 -0.62291 -0.56322 Beta occ. eigenvalues -- -0.55374 -0.53903 -0.51850 -0.49925 -0.48715 Beta occ. eigenvalues -- -0.47170 -0.45724 -0.44554 -0.44365 -0.42553 Beta occ. eigenvalues -- -0.41086 -0.40867 -0.33989 Beta virt. eigenvalues -- -0.05461 0.03005 0.03688 0.03833 0.04237 Beta virt. eigenvalues -- 0.05429 0.05603 0.05667 0.06018 0.06568 Beta virt. eigenvalues -- 0.07683 0.08079 0.08257 0.08583 0.10176 Beta virt. eigenvalues -- 0.11386 0.11439 0.12038 0.12455 0.12711 Beta virt. eigenvalues -- 0.12794 0.13560 0.13806 0.14253 0.14564 Beta virt. eigenvalues -- 0.14870 0.15129 0.15476 0.15897 0.16667 Beta virt. eigenvalues -- 0.17175 0.17255 0.18308 0.18880 0.19827 Beta virt. eigenvalues -- 0.20264 0.20384 0.22026 0.22500 0.23269 Beta virt. eigenvalues -- 0.23668 0.24400 0.24714 0.25496 0.25823 Beta virt. eigenvalues -- 0.26791 0.27183 0.27270 0.27615 0.28482 Beta virt. eigenvalues -- 0.28532 0.29541 0.29735 0.30212 0.30953 Beta virt. eigenvalues -- 0.31689 0.32209 0.32753 0.33183 0.33938 Beta virt. eigenvalues -- 0.34010 0.34458 0.35396 0.35923 0.36480 Beta virt. eigenvalues -- 0.36685 0.36935 0.37524 0.38352 0.38491 Beta virt. eigenvalues -- 0.39054 0.39386 0.39554 0.40304 0.40727 Beta virt. eigenvalues -- 0.40880 0.41306 0.41596 0.41919 0.42378 Beta virt. eigenvalues -- 0.42973 0.43163 0.43817 0.44358 0.44525 Beta virt. eigenvalues -- 0.44948 0.45762 0.46192 0.46514 0.47171 Beta virt. eigenvalues -- 0.47611 0.47987 0.48581 0.48917 0.49254 Beta virt. eigenvalues -- 0.49866 0.50547 0.51757 0.52274 0.53156 Beta virt. eigenvalues -- 0.53783 0.54087 0.54699 0.55070 0.55167 Beta virt. eigenvalues -- 0.55600 0.56377 0.56619 0.56977 0.58230 Beta virt. eigenvalues -- 0.58475 0.59284 0.59331 0.60478 0.61211 Beta virt. eigenvalues -- 0.61665 0.62102 0.62439 0.63497 0.64109 Beta virt. eigenvalues -- 0.64424 0.65082 0.66077 0.66534 0.67668 Beta virt. eigenvalues -- 0.68266 0.68680 0.69755 0.70248 0.71481 Beta virt. eigenvalues -- 0.71834 0.73268 0.74201 0.74246 0.74630 Beta virt. eigenvalues -- 0.75309 0.75957 0.76819 0.77583 0.78485 Beta virt. eigenvalues -- 0.79794 0.80109 0.80287 0.81269 0.81440 Beta virt. eigenvalues -- 0.82215 0.83062 0.83923 0.84538 0.84935 Beta virt. eigenvalues -- 0.85383 0.86312 0.86846 0.87646 0.87686 Beta virt. eigenvalues -- 0.88144 0.88793 0.89260 0.89879 0.91177 Beta virt. eigenvalues -- 0.92024 0.92563 0.92924 0.93574 0.93872 Beta virt. eigenvalues -- 0.94572 0.95432 0.96418 0.96607 0.97733 Beta virt. eigenvalues -- 0.98583 0.98776 0.99468 1.00129 1.01022 Beta virt. eigenvalues -- 1.01813 1.02533 1.03372 1.03812 1.04022 Beta virt. eigenvalues -- 1.04665 1.06107 1.06287 1.07768 1.07929 Beta virt. eigenvalues -- 1.08944 1.09549 1.10370 1.11656 1.11719 Beta virt. eigenvalues -- 1.12898 1.13549 1.14129 1.14312 1.15186 Beta virt. eigenvalues -- 1.15832 1.17005 1.17624 1.18207 1.18581 Beta virt. eigenvalues -- 1.18930 1.19427 1.20915 1.21347 1.22129 Beta virt. eigenvalues -- 1.23398 1.23881 1.24326 1.25458 1.25891 Beta virt. eigenvalues -- 1.26801 1.27810 1.28464 1.29834 1.30383 Beta virt. eigenvalues -- 1.31882 1.32326 1.33272 1.33483 1.34227 Beta virt. eigenvalues -- 1.35208 1.36587 1.37170 1.38236 1.38915 Beta virt. eigenvalues -- 1.39782 1.40409 1.41138 1.42370 1.43029 Beta virt. eigenvalues -- 1.43396 1.44412 1.44921 1.46218 1.46964 Beta virt. eigenvalues -- 1.47481 1.48076 1.48656 1.49822 1.50286 Beta virt. eigenvalues -- 1.50778 1.52205 1.52635 1.52938 1.54181 Beta virt. eigenvalues -- 1.54956 1.55415 1.56182 1.57746 1.58074 Beta virt. eigenvalues -- 1.58817 1.59059 1.59748 1.60803 1.61327 Beta virt. eigenvalues -- 1.62402 1.62437 1.62885 1.63927 1.64260 Beta virt. eigenvalues -- 1.65098 1.65978 1.67106 1.67388 1.67678 Beta virt. eigenvalues -- 1.68537 1.70318 1.71277 1.71820 1.72549 Beta virt. eigenvalues -- 1.72827 1.73927 1.74174 1.74717 1.75925 Beta virt. eigenvalues -- 1.76714 1.78056 1.78351 1.78804 1.79306 Beta virt. eigenvalues -- 1.80208 1.81540 1.81888 1.82848 1.83763 Beta virt. eigenvalues -- 1.85224 1.86262 1.86540 1.88307 1.88993 Beta virt. eigenvalues -- 1.90142 1.90644 1.92283 1.93108 1.93798 Beta virt. eigenvalues -- 1.94195 1.94966 1.95919 1.96926 1.97549 Beta virt. eigenvalues -- 1.98273 2.00127 2.02469 2.02726 2.03254 Beta virt. eigenvalues -- 2.03610 2.04663 2.05471 2.07900 2.09427 Beta virt. eigenvalues -- 2.10999 2.11716 2.12173 2.12993 2.14087 Beta virt. eigenvalues -- 2.15127 2.15894 2.16367 2.17442 2.19231 Beta virt. eigenvalues -- 2.19714 2.20223 2.22059 2.23900 2.24814 Beta virt. eigenvalues -- 2.25202 2.25860 2.27609 2.29597 2.30178 Beta virt. eigenvalues -- 2.33264 2.33530 2.33918 2.35080 2.37439 Beta virt. eigenvalues -- 2.38517 2.40042 2.40316 2.42883 2.45120 Beta virt. eigenvalues -- 2.45649 2.47716 2.50181 2.51698 2.53695 Beta virt. eigenvalues -- 2.58137 2.59177 2.60730 2.64443 2.65714 Beta virt. eigenvalues -- 2.68066 2.69130 2.71626 2.75392 2.76984 Beta virt. eigenvalues -- 2.84277 2.88703 2.91455 2.92892 2.98053 Beta virt. eigenvalues -- 2.99443 3.04189 3.04561 3.08718 3.10161 Beta virt. eigenvalues -- 3.11572 3.17472 3.18508 3.23274 3.23702 Beta virt. eigenvalues -- 3.27101 3.27904 3.28641 3.30814 3.32582 Beta virt. eigenvalues -- 3.33506 3.35308 3.36200 3.36449 3.38083 Beta virt. eigenvalues -- 3.41136 3.42497 3.43860 3.45033 3.45416 Beta virt. eigenvalues -- 3.46455 3.48568 3.48715 3.49675 3.51383 Beta virt. eigenvalues -- 3.51955 3.52940 3.53520 3.54535 3.55941 Beta virt. eigenvalues -- 3.56578 3.57720 3.59034 3.60885 3.61014 Beta virt. eigenvalues -- 3.61324 3.62105 3.63562 3.65375 3.65814 Beta virt. eigenvalues -- 3.66330 3.67543 3.68132 3.70078 3.72258 Beta virt. eigenvalues -- 3.72680 3.74246 3.75298 3.76615 3.77203 Beta virt. eigenvalues -- 3.78079 3.78512 3.79651 3.80428 3.82381 Beta virt. eigenvalues -- 3.82760 3.83565 3.84077 3.86240 3.86702 Beta virt. eigenvalues -- 3.89018 3.90023 3.91735 3.92583 3.93930 Beta virt. eigenvalues -- 3.95193 3.96222 3.97099 3.99694 4.00335 Beta virt. eigenvalues -- 4.01551 4.02730 4.03410 4.04306 4.05140 Beta virt. eigenvalues -- 4.06603 4.08179 4.09358 4.10402 4.11758 Beta virt. eigenvalues -- 4.12750 4.13068 4.13535 4.17048 4.17451 Beta virt. eigenvalues -- 4.18547 4.20742 4.22655 4.23165 4.26121 Beta virt. eigenvalues -- 4.26952 4.27899 4.29562 4.32985 4.33571 Beta virt. eigenvalues -- 4.36225 4.37450 4.39767 4.40504 4.42227 Beta virt. eigenvalues -- 4.43499 4.45160 4.45930 4.48476 4.49409 Beta virt. eigenvalues -- 4.51380 4.51992 4.53108 4.55660 4.56642 Beta virt. eigenvalues -- 4.58891 4.59483 4.62102 4.62445 4.63812 Beta virt. eigenvalues -- 4.64233 4.65593 4.66911 4.68626 4.69944 Beta virt. eigenvalues -- 4.70206 4.72071 4.73403 4.75677 4.76406 Beta virt. eigenvalues -- 4.78652 4.79553 4.81721 4.84258 4.86121 Beta virt. eigenvalues -- 4.87484 4.89517 4.90149 4.93612 4.94779 Beta virt. eigenvalues -- 4.95601 4.98243 5.00447 5.02072 5.02826 Beta virt. eigenvalues -- 5.04355 5.04528 5.07129 5.08110 5.08867 Beta virt. eigenvalues -- 5.09085 5.11167 5.11970 5.15732 5.16722 Beta virt. eigenvalues -- 5.17697 5.18193 5.20567 5.22586 5.23389 Beta virt. eigenvalues -- 5.23768 5.24474 5.26278 5.28568 5.29994 Beta virt. eigenvalues -- 5.31398 5.32365 5.34468 5.35908 5.37851 Beta virt. eigenvalues -- 5.40786 5.41864 5.43072 5.45220 5.46911 Beta virt. eigenvalues -- 5.47297 5.48684 5.53012 5.54882 5.56964 Beta virt. eigenvalues -- 5.58295 5.59865 5.62648 5.63508 5.64405 Beta virt. eigenvalues -- 5.67514 5.72409 5.78229 5.82937 5.83847 Beta virt. eigenvalues -- 5.85355 5.88209 5.89259 5.92700 5.94101 Beta virt. eigenvalues -- 5.97560 5.98762 6.00039 6.02449 6.03334 Beta virt. eigenvalues -- 6.06764 6.10440 6.10856 6.13040 6.31987 Beta virt. eigenvalues -- 6.38089 6.50553 6.52307 6.55134 6.56410 Beta virt. eigenvalues -- 6.59682 6.61661 6.64837 6.69657 6.71991 Beta virt. eigenvalues -- 6.75088 6.81401 6.85042 6.86756 6.92276 Beta virt. eigenvalues -- 7.19017 7.20282 7.25705 7.56973 7.60119 Beta virt. eigenvalues -- 7.64077 15.60742 17.17883 17.34320 17.58057 Beta virt. eigenvalues -- 17.85638 18.26637 19.32870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386370 0.490288 0.001976 -0.001210 -0.072478 -0.022552 2 C 0.490288 6.745589 0.416494 0.451950 -0.586647 0.030835 3 H 0.001976 0.416494 0.347154 0.005493 -0.024634 -0.004908 4 H -0.001210 0.451950 0.005493 0.375425 -0.061247 0.007485 5 C -0.072478 -0.586647 -0.024634 -0.061247 5.907989 -0.129723 6 C -0.022552 0.030835 -0.004908 0.007485 -0.129723 6.038544 7 H -0.002119 0.023069 -0.008279 0.005383 -0.042293 0.396226 8 H -0.027684 -0.120998 -0.002676 -0.006881 -0.047360 0.414230 9 C 0.005314 0.003682 0.003099 -0.002346 0.053099 0.071072 10 H 0.000202 -0.001103 -0.000126 -0.000355 0.005050 0.001031 11 H -0.000264 0.003050 0.000693 0.000278 0.002774 -0.103530 12 C -0.000739 -0.003685 0.000742 0.001102 -0.033567 0.098357 13 H -0.000169 0.002847 0.000096 0.000173 -0.001770 -0.001226 14 H -0.001802 -0.011517 -0.000100 0.000111 -0.005049 -0.007574 15 H 0.000144 0.001296 0.000082 0.000050 -0.008815 0.000440 16 C 0.008291 -0.110645 -0.018339 -0.047785 -0.349042 -0.142786 17 H -0.003014 -0.030346 -0.002088 -0.003304 0.083691 0.001759 18 H 0.003491 0.023686 0.000185 -0.002285 -0.132498 -0.063056 19 H -0.000776 -0.042205 -0.005393 -0.011697 -0.095288 0.007496 20 O 0.015036 0.096683 -0.001699 0.009601 -0.870174 0.169100 7 8 9 10 11 12 1 H -0.002119 -0.027684 0.005314 0.000202 -0.000264 -0.000739 2 C 0.023069 -0.120998 0.003682 -0.001103 0.003050 -0.003685 3 H -0.008279 -0.002676 0.003099 -0.000126 0.000693 0.000742 4 H 0.005383 -0.006881 -0.002346 -0.000355 0.000278 0.001102 5 C -0.042293 -0.047360 0.053099 0.005050 0.002774 -0.033567 6 C 0.396226 0.414230 0.071072 0.001031 -0.103530 0.098357 7 H 0.568524 -0.047806 -0.161508 -0.003646 -0.027241 0.018448 8 H -0.047806 0.492838 -0.031424 0.004346 -0.010122 -0.009664 9 C -0.161508 -0.031424 5.647852 0.449749 0.465349 -0.027350 10 H -0.003646 0.004346 0.449749 0.402644 -0.030916 0.014590 11 H -0.027241 -0.010122 0.465349 -0.030916 0.527538 -0.103905 12 C 0.018448 -0.009664 -0.027350 0.014590 -0.103905 5.843416 13 H 0.002890 -0.000625 0.015194 0.004401 -0.014795 0.401973 14 H 0.002752 0.007955 -0.000274 0.000273 0.000800 0.319546 15 H 0.000048 -0.002141 -0.033996 -0.003146 -0.002950 0.462875 16 C 0.005959 0.030282 -0.024549 0.005504 0.001629 -0.016066 17 H -0.011950 0.008012 0.001002 0.000028 -0.000768 0.000499 18 H 0.004184 -0.002909 -0.010906 -0.007320 -0.000469 0.002457 19 H -0.000784 0.003727 0.009052 0.003057 0.000056 -0.003353 20 O 0.001660 0.001858 -0.016421 -0.002209 -0.000532 0.001784 13 14 15 16 17 18 1 H -0.000169 -0.001802 0.000144 0.008291 -0.003014 0.003491 2 C 0.002847 -0.011517 0.001296 -0.110645 -0.030346 0.023686 3 H 0.000096 -0.000100 0.000082 -0.018339 -0.002088 0.000185 4 H 0.000173 0.000111 0.000050 -0.047785 -0.003304 -0.002285 5 C -0.001770 -0.005049 -0.008815 -0.349042 0.083691 -0.132498 6 C -0.001226 -0.007574 0.000440 -0.142786 0.001759 -0.063056 7 H 0.002890 0.002752 0.000048 0.005959 -0.011950 0.004184 8 H -0.000625 0.007955 -0.002141 0.030282 0.008012 -0.002909 9 C 0.015194 -0.000274 -0.033996 -0.024549 0.001002 -0.010906 10 H 0.004401 0.000273 -0.003146 0.005504 0.000028 -0.007320 11 H -0.014795 0.000800 -0.002950 0.001629 -0.000768 -0.000469 12 C 0.401973 0.319546 0.462875 -0.016066 0.000499 0.002457 13 H 0.347587 0.003106 0.010983 -0.002684 0.000030 0.000082 14 H 0.003106 0.357867 -0.010606 0.003574 0.000433 -0.001165 15 H 0.010983 -0.010606 0.362360 0.001974 -0.000404 0.000719 16 C -0.002684 0.003574 0.001974 6.597918 0.299252 0.452739 17 H 0.000030 0.000433 -0.000404 0.299252 0.371741 -0.020342 18 H 0.000082 -0.001165 0.000719 0.452739 -0.020342 0.422203 19 H -0.000469 -0.001002 0.000017 0.548659 -0.006068 -0.013014 20 O -0.003191 0.024911 -0.000380 0.108219 -0.013433 0.034731 19 20 1 H -0.000776 0.015036 2 C -0.042205 0.096683 3 H -0.005393 -0.001699 4 H -0.011697 0.009601 5 C -0.095288 -0.870174 6 C 0.007496 0.169100 7 H -0.000784 0.001660 8 H 0.003727 0.001858 9 C 0.009052 -0.016421 10 H 0.003057 -0.002209 11 H 0.000056 -0.000532 12 C -0.003353 0.001784 13 H -0.000469 -0.003191 14 H -0.001002 0.024911 15 H 0.000017 -0.000380 16 C 0.548659 0.108219 17 H -0.006068 -0.013433 18 H -0.013014 0.034731 19 H 0.434721 -0.004715 20 O -0.004715 9.434635 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005486 0.014362 -0.005336 0.003647 -0.021847 0.002845 2 C 0.014362 0.145428 -0.009585 0.012182 -0.043669 0.002453 3 H -0.005336 -0.009585 0.014760 -0.003704 0.026676 -0.005520 4 H 0.003647 0.012182 -0.003704 -0.000826 -0.012591 0.002118 5 C -0.021847 -0.043669 0.026676 -0.012591 0.089207 -0.005058 6 C 0.002845 0.002453 -0.005520 0.002118 -0.005058 0.024804 7 H 0.002187 0.004617 -0.004796 0.000781 0.002625 0.003570 8 H -0.004284 -0.005130 0.002148 -0.000750 -0.006952 -0.002246 9 C -0.000297 -0.001923 0.001093 -0.000327 0.004798 -0.004103 10 H -0.000130 -0.000406 0.000231 -0.000057 -0.000398 -0.000218 11 H -0.000043 -0.000131 0.000243 -0.000043 -0.000985 0.000325 12 C 0.000194 0.000426 -0.000046 0.000086 0.004465 0.000347 13 H 0.000000 -0.000053 -0.000022 -0.000001 0.000871 -0.000007 14 H -0.000181 -0.000100 0.000325 -0.000117 -0.002241 -0.000286 15 H 0.000017 0.000014 -0.000047 0.000014 -0.000212 0.000006 16 C -0.000518 0.004689 0.004275 -0.001702 0.015199 0.012420 17 H 0.000495 0.001624 -0.003927 0.001319 0.002697 0.001491 18 H 0.000047 0.000598 0.000981 -0.000459 -0.001905 -0.002002 19 H -0.000534 -0.003118 0.000666 -0.001030 -0.006133 0.000647 20 O 0.008645 0.011917 -0.011129 0.006102 -0.189372 0.015496 7 8 9 10 11 12 1 H 0.002187 -0.004284 -0.000297 -0.000130 -0.000043 0.000194 2 C 0.004617 -0.005130 -0.001923 -0.000406 -0.000131 0.000426 3 H -0.004796 0.002148 0.001093 0.000231 0.000243 -0.000046 4 H 0.000781 -0.000750 -0.000327 -0.000057 -0.000043 0.000086 5 C 0.002625 -0.006952 0.004798 -0.000398 -0.000985 0.004465 6 C 0.003570 -0.002246 -0.004103 -0.000218 0.000325 0.000347 7 H 0.003429 -0.004693 0.001597 -0.002416 -0.000335 -0.000209 8 H -0.004693 0.015953 -0.001658 0.001210 -0.000641 -0.001289 9 C 0.001597 -0.001658 -0.001041 -0.000697 0.001718 0.000177 10 H -0.002416 0.001210 -0.000697 0.003031 0.000086 -0.000170 11 H -0.000335 -0.000641 0.001718 0.000086 0.002270 0.000552 12 C -0.000209 -0.001289 0.000177 -0.000170 0.000552 0.012764 13 H 0.000069 0.000102 -0.000238 -0.000019 -0.000148 0.001025 14 H -0.000175 0.000261 -0.000581 0.000370 -0.000459 0.001385 15 H 0.000038 0.000173 0.001041 -0.000708 0.000658 -0.001542 16 C -0.005148 0.001279 0.004272 -0.001151 0.000317 -0.000791 17 H 0.002266 -0.000245 -0.001549 0.000045 -0.000410 0.000152 18 H -0.001676 0.000138 0.001938 0.000586 0.000209 -0.000245 19 H -0.000027 0.000381 -0.000003 -0.000142 0.000033 -0.000120 20 O -0.002199 0.007699 -0.000861 0.001621 0.000627 -0.008103 13 14 15 16 17 18 1 H 0.000000 -0.000181 0.000017 -0.000518 0.000495 0.000047 2 C -0.000053 -0.000100 0.000014 0.004689 0.001624 0.000598 3 H -0.000022 0.000325 -0.000047 0.004275 -0.003927 0.000981 4 H -0.000001 -0.000117 0.000014 -0.001702 0.001319 -0.000459 5 C 0.000871 -0.002241 -0.000212 0.015199 0.002697 -0.001905 6 C -0.000007 -0.000286 0.000006 0.012420 0.001491 -0.002002 7 H 0.000069 -0.000175 0.000038 -0.005148 0.002266 -0.001676 8 H 0.000102 0.000261 0.000173 0.001279 -0.000245 0.000138 9 C -0.000238 -0.000581 0.001041 0.004272 -0.001549 0.001938 10 H -0.000019 0.000370 -0.000708 -0.001151 0.000045 0.000586 11 H -0.000148 -0.000459 0.000658 0.000317 -0.000410 0.000209 12 C 0.001025 0.001385 -0.001542 -0.000791 0.000152 -0.000245 13 H 0.000058 0.000485 -0.000395 0.000215 0.000029 0.000038 14 H 0.000485 -0.003255 0.001564 -0.000047 -0.000429 0.000040 15 H -0.000395 0.001564 0.001850 -0.000196 0.000062 -0.000239 16 C 0.000215 -0.000047 -0.000196 -0.019368 -0.007462 0.002029 17 H 0.000029 -0.000429 0.000062 -0.007462 0.009953 -0.005672 18 H 0.000038 0.000040 -0.000239 0.002029 -0.005672 0.007652 19 H 0.000011 0.000094 0.000001 0.002707 -0.000768 0.000663 20 O -0.000801 0.005243 -0.000144 -0.002682 -0.001251 -0.001230 19 20 1 H -0.000534 0.008645 2 C -0.003118 0.011917 3 H 0.000666 -0.011129 4 H -0.001030 0.006102 5 C -0.006133 -0.189372 6 C 0.000647 0.015496 7 H -0.000027 -0.002199 8 H 0.000381 0.007699 9 C -0.000003 -0.000861 10 H -0.000142 0.001621 11 H 0.000033 0.000627 12 C -0.000120 -0.008103 13 H 0.000011 -0.000801 14 H 0.000094 0.005243 15 H 0.000001 -0.000144 16 C 0.002707 -0.002682 17 H -0.000768 -0.001251 18 H 0.000663 -0.001230 19 H 0.003124 0.003773 20 O 0.003773 1.072096 Mulliken charges and spin densities: 1 2 1 H 0.221694 0.004752 2 C -1.382322 0.134197 3 H 0.292227 0.007287 4 H 0.280059 0.004639 5 C 2.407981 -0.144824 6 C -0.761219 0.047082 7 H 0.276483 -0.000496 8 H 0.347040 0.001454 9 C -0.415692 0.003357 10 H 0.157945 0.000667 11 H 0.293323 0.003843 12 C -0.967459 0.009058 13 H 0.235565 0.001220 14 H 0.317762 0.001895 15 H 0.221448 0.001955 16 C -1.352105 0.008339 17 H 0.325270 -0.001580 18 H 0.309485 0.001489 19 H 0.177980 0.000223 20 O -0.985466 0.915446 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.588342 0.150874 5 C 2.407981 -0.144824 6 C -0.137696 0.048040 9 C 0.035576 0.007867 12 C -0.192684 0.014126 16 C -0.539369 0.008471 20 O -0.985466 0.915446 APT charges: 1 1 H -0.000028 2 C 0.110048 3 H -0.006720 4 H -0.004061 5 C 0.072463 6 C 0.131507 7 H -0.053703 8 H -0.027171 9 C 0.081827 10 H -0.035325 11 H -0.044775 12 C 0.044625 13 H -0.008985 14 H -0.014299 15 H -0.023719 16 C 0.025445 17 H -0.014248 18 H -0.005234 19 H -0.005548 20 O -0.222098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.099239 5 C 0.072463 6 C 0.050633 9 C 0.001727 12 C -0.002379 16 C 0.000416 20 O -0.222098 Electronic spatial extent (au): = 881.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3582 Y= -0.9520 Z= -1.8055 Tot= 2.0723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3723 YY= -45.7589 ZZ= -48.5929 XY= 0.5775 XZ= 0.6684 YZ= -1.3961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5358 YY= 0.1491 ZZ= -2.6848 XY= 0.5775 XZ= 0.6684 YZ= -1.3961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1533 YYY= 0.4059 ZZZ= -1.1281 XYY= -0.5188 XXY= 0.4663 XXZ= 1.9218 XZZ= -0.5386 YZZ= -2.9989 YYZ= 1.1080 XYZ= 0.0296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.6799 YYYY= -246.6145 ZZZZ= -236.0911 XXXY= -4.2645 XXXZ= -8.9734 YYYX= -1.4888 YYYZ= 0.0922 ZZZX= 1.5798 ZZZY= 0.5563 XXYY= -159.3725 XXZZ= -160.0115 YYZZ= -79.7266 XXYZ= 1.0071 YYXZ= -1.4385 ZZXY= 2.6093 N-N= 3.324570737285D+02 E-N=-1.389486229930D+03 KE= 3.096946187035D+02 Exact polarizability: 90.213 0.165 75.940 1.075 0.548 74.763 Approx polarizability: 83.808 0.860 81.839 0.849 2.132 84.480 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00159 -7.11631 -2.53928 -2.37375 2 C(13) 0.07638 85.86333 30.63817 28.64092 3 H(1) 0.00732 32.70941 11.67153 10.91069 4 H(1) -0.00159 -7.12086 -2.54090 -2.37526 5 C(13) -0.02949 -33.14743 -11.82783 -11.05679 6 C(13) 0.01448 16.27318 5.80668 5.42815 7 H(1) 0.00015 0.65611 0.23412 0.21886 8 H(1) -0.00056 -2.49300 -0.88957 -0.83158 9 C(13) -0.00140 -1.57479 -0.56192 -0.52529 10 H(1) 0.00015 0.67367 0.24038 0.22471 11 H(1) 0.00185 8.26941 2.95073 2.75838 12 C(13) 0.00329 3.69834 1.31966 1.23363 13 H(1) -0.00013 -0.57125 -0.20384 -0.19055 14 H(1) 0.00241 10.79371 3.85147 3.60040 15 H(1) 0.00155 6.94859 2.47943 2.31780 16 C(13) 0.00236 2.65713 0.94813 0.88632 17 H(1) -0.00022 -0.99813 -0.35616 -0.33294 18 H(1) -0.00022 -0.99805 -0.35613 -0.33291 19 H(1) -0.00009 -0.40559 -0.14472 -0.13529 20 O(17) 0.03363 -20.38812 -7.27499 -6.80074 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005277 0.012225 -0.006948 2 Atom 0.079779 -0.008515 -0.071264 3 Atom -0.003612 -0.006572 0.010184 4 Atom 0.021390 -0.010441 -0.010949 5 Atom 0.022409 -0.036559 0.014150 6 Atom 0.004172 0.009742 -0.013913 7 Atom -0.002702 -0.000368 0.003070 8 Atom -0.004992 0.010478 -0.005487 9 Atom 0.007160 -0.005350 -0.001810 10 Atom 0.000543 -0.003085 0.002541 11 Atom 0.001209 -0.000392 -0.000817 12 Atom 0.012341 -0.003569 -0.008772 13 Atom 0.007519 -0.002834 -0.004685 14 Atom 0.018037 -0.006494 -0.011543 15 Atom 0.004818 -0.002096 -0.002722 16 Atom -0.013039 -0.004225 0.017264 17 Atom -0.003947 -0.003387 0.007334 18 Atom -0.005920 -0.001657 0.007578 19 Atom -0.002946 -0.000330 0.003276 20 Atom 2.872016 -1.399888 -1.472127 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013407 0.001007 -0.005973 2 Atom 0.103255 0.030528 0.020500 3 Atom 0.005723 0.005007 0.007421 4 Atom -0.001131 0.001619 0.005110 5 Atom 0.020262 -0.007093 0.016855 6 Atom -0.040022 -0.023978 0.028693 7 Atom -0.001103 -0.000153 0.007877 8 Atom -0.008188 -0.001456 0.002694 9 Atom -0.003860 -0.006065 0.003108 10 Atom 0.000069 -0.004646 0.000248 11 Atom -0.002219 -0.002519 0.001853 12 Atom -0.012582 -0.010879 0.007267 13 Atom -0.004643 0.001154 -0.001222 14 Atom 0.004658 -0.006862 -0.000336 15 Atom 0.001238 -0.001836 -0.000102 16 Atom -0.002901 0.005960 -0.014560 17 Atom 0.000180 0.001503 -0.001743 18 Atom 0.002169 -0.002474 -0.008519 19 Atom -0.004282 0.005932 -0.007617 20 Atom 1.244685 -1.086900 -0.292862 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0145 -7.760 -2.769 -2.588 0.7410 -0.4767 -0.4730 1 H(1) Bbb -0.0058 -3.088 -1.102 -1.030 0.4973 -0.0838 0.8635 Bcc 0.0203 10.848 3.871 3.619 0.4512 0.8751 -0.1750 Baa -0.0774 -10.384 -3.705 -3.464 0.0809 -0.3938 0.9156 2 C(13) Bbb -0.0765 -10.272 -3.665 -3.426 -0.5614 0.7410 0.3684 Bcc 0.1539 20.656 7.371 6.890 0.8236 0.5438 0.1612 Baa -0.0115 -6.136 -2.189 -2.047 -0.5040 0.8462 -0.1732 3 H(1) Bbb -0.0039 -2.096 -0.748 -0.699 0.7939 0.3749 -0.4788 Bcc 0.0154 8.232 2.937 2.746 0.3402 0.3788 0.8607 Baa -0.0159 -8.491 -3.030 -2.832 -0.0523 -0.6873 0.7245 4 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 -0.0108 0.7258 0.6878 Bcc 0.0215 11.469 4.092 3.826 0.9986 -0.0281 0.0454 Baa -0.0482 -6.464 -2.306 -2.156 -0.2908 0.9147 -0.2805 5 C(13) Bbb 0.0192 2.571 0.917 0.858 0.0857 0.3169 0.9446 Bcc 0.0290 3.893 1.389 1.298 0.9529 0.2506 -0.1706 Baa -0.0344 -4.615 -1.647 -1.540 0.4514 0.7367 -0.5036 6 C(13) Bbb -0.0304 -4.080 -1.456 -1.361 0.6516 0.1135 0.7500 Bcc 0.0648 8.695 3.103 2.900 -0.6097 0.6667 0.4288 Baa -0.0069 -3.656 -1.305 -1.220 0.1825 0.7714 -0.6096 7 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.9809 -0.1008 0.1662 Bcc 0.0095 5.051 1.802 1.685 -0.0667 0.6283 0.7751 Baa -0.0085 -4.561 -1.627 -1.521 0.9189 0.3811 0.1016 8 H(1) Bbb -0.0059 -3.161 -1.128 -1.055 -0.0346 -0.1788 0.9833 Bcc 0.0145 7.722 2.755 2.576 -0.3929 0.9071 0.1511 Baa -0.0072 -0.962 -0.343 -0.321 0.0404 0.8835 -0.4667 9 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 0.5246 0.3787 0.7625 Bcc 0.0116 1.558 0.556 0.520 0.8504 -0.2757 -0.4482 Baa -0.0034 -1.796 -0.641 -0.599 0.6168 -0.5993 0.5103 10 H(1) Bbb -0.0029 -1.563 -0.558 -0.522 0.4744 0.8004 0.3665 Bcc 0.0063 3.360 1.199 1.121 -0.6280 0.0160 0.7780 Baa -0.0026 -1.405 -0.501 -0.469 0.3589 -0.3575 0.8622 11 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 0.6117 0.7878 0.0720 Bcc 0.0046 2.443 0.872 0.815 0.7050 -0.5016 -0.5014 Baa -0.0142 -1.904 -0.679 -0.635 0.1750 -0.4064 0.8968 12 C(13) Bbb -0.0102 -1.370 -0.489 -0.457 0.5606 0.7899 0.2485 Bcc 0.0244 3.274 1.168 1.092 0.8094 -0.4592 -0.3661 Baa -0.0055 -2.915 -1.040 -0.972 0.1588 0.6326 0.7580 13 H(1) Bbb -0.0040 -2.132 -0.761 -0.711 0.3409 0.6854 -0.6435 Bcc 0.0095 5.047 1.801 1.683 0.9266 -0.3606 0.1068 Baa -0.0131 -7.007 -2.500 -2.337 0.2296 -0.1122 0.9668 14 H(1) Bbb -0.0072 -3.849 -1.373 -1.284 -0.1407 0.9791 0.1470 Bcc 0.0203 10.856 3.874 3.621 0.9631 0.1698 -0.2090 Baa -0.0032 -1.697 -0.606 -0.566 0.2479 -0.1940 0.9492 15 H(1) Bbb -0.0023 -1.206 -0.430 -0.402 -0.1105 0.9677 0.2266 Bcc 0.0054 2.903 1.036 0.968 0.9625 0.1610 -0.2185 Baa -0.0142 -1.902 -0.679 -0.635 0.9851 0.0432 -0.1667 16 C(13) Bbb -0.0116 -1.553 -0.554 -0.518 0.0360 0.8951 0.4445 Bcc 0.0257 3.455 1.233 1.152 0.1684 -0.4438 0.8801 Baa -0.0044 -2.330 -0.831 -0.777 0.8575 -0.4813 -0.1818 17 H(1) Bbb -0.0034 -1.827 -0.652 -0.610 0.4996 0.8634 0.0701 Bcc 0.0078 4.157 1.483 1.387 0.1233 -0.1509 0.9808 Baa -0.0072 -3.843 -1.371 -1.282 -0.6172 0.7219 0.3128 18 H(1) Bbb -0.0060 -3.199 -1.141 -1.067 0.7689 0.4691 0.4346 Bcc 0.0132 7.042 2.513 2.349 -0.1670 -0.5087 0.8446 Baa -0.0066 -3.547 -1.266 -1.183 -0.6440 0.3705 0.6693 19 H(1) Bbb -0.0061 -3.236 -1.155 -1.080 0.6374 0.7437 0.2017 Bcc 0.0127 6.783 2.420 2.263 0.4230 -0.5565 0.7151 Baa -1.7361 125.627 44.827 41.905 -0.2793 0.9561 -0.0891 20 O(17) Bbb -1.7287 125.089 44.635 41.725 0.1899 0.1459 0.9709 Bcc 3.4649 -250.716 -89.462 -83.630 0.9413 0.2542 -0.2223 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3665 -3.1719 -0.0009 -0.0002 0.0010 8.8552 Low frequencies --- 84.4111 132.3173 179.1478 Diagonal vibrational polarizability: 2.5142912 2.5582937 2.5787546 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 -- 84.3881 132.3015 179.1304 Red. masses -- 2.7837 2.6160 1.1962 Frc consts -- 0.0117 0.0270 0.0226 IR Inten -- 0.5728 0.6504 0.0083 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.03 0.18 0.00 -0.07 -0.08 0.03 0.00 0.04 2 6 0.04 -0.04 0.12 -0.01 -0.06 -0.06 0.01 -0.04 0.00 3 1 -0.01 -0.14 0.17 0.07 -0.05 -0.09 0.06 -0.10 0.01 4 1 0.03 -0.05 0.11 -0.07 -0.11 -0.09 -0.03 -0.06 -0.05 5 6 -0.01 0.02 -0.05 -0.04 0.02 0.03 -0.01 0.02 0.00 6 6 0.00 0.05 -0.10 0.03 0.05 0.11 0.00 0.04 -0.02 7 1 0.02 0.14 -0.16 0.01 -0.06 0.19 0.01 0.07 -0.05 8 1 -0.03 -0.03 -0.17 0.09 0.14 0.18 -0.03 0.00 -0.05 9 6 0.02 0.08 0.02 -0.01 0.05 -0.04 0.04 -0.03 0.02 10 1 0.04 0.25 0.14 -0.12 0.15 0.05 0.12 -0.07 -0.02 11 1 0.00 0.12 -0.13 -0.08 0.06 -0.24 0.00 -0.09 0.09 12 6 0.01 -0.16 0.18 0.23 -0.12 -0.05 0.06 -0.01 -0.01 13 1 0.01 -0.35 0.04 0.39 -0.25 -0.16 -0.39 0.17 0.16 14 1 -0.01 -0.23 0.35 0.30 -0.15 0.18 0.35 0.30 -0.35 15 1 0.01 -0.10 0.26 0.18 -0.11 -0.19 0.25 -0.46 0.14 16 6 -0.15 -0.03 -0.09 -0.03 -0.01 -0.01 -0.06 0.03 0.02 17 1 -0.23 -0.08 -0.05 0.18 -0.04 -0.03 -0.21 0.04 0.04 18 1 -0.17 0.00 -0.20 -0.11 0.11 0.13 -0.02 -0.03 -0.10 19 1 -0.15 -0.05 -0.03 -0.16 -0.11 -0.15 0.01 0.08 0.13 20 8 0.09 0.09 -0.09 -0.17 0.07 0.03 -0.04 0.01 0.00 4 5 6 A A A Frequencies -- 219.9500 250.6241 287.2855 Red. masses -- 1.0410 1.1465 2.3963 Frc consts -- 0.0297 0.0424 0.1165 IR Inten -- 0.0157 0.0082 1.0720 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.25 0.29 0.09 -0.25 -0.34 -0.31 0.14 0.04 2 6 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.14 0.15 0.04 3 1 0.22 -0.37 0.05 -0.18 0.35 -0.12 -0.26 0.21 0.05 4 1 -0.11 0.08 -0.42 0.08 -0.11 0.33 0.02 0.32 0.05 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.08 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.02 0.03 -0.02 -0.01 7 1 0.01 0.01 -0.01 0.02 -0.02 0.03 0.10 -0.02 -0.04 8 1 -0.01 -0.01 0.00 -0.03 0.03 0.05 0.09 -0.04 -0.03 9 6 0.01 -0.01 0.01 0.03 -0.04 0.04 0.00 0.14 0.01 10 1 0.02 -0.03 -0.01 0.07 -0.09 0.00 -0.09 0.24 0.08 11 1 0.01 -0.02 0.02 0.01 -0.08 0.10 0.03 0.22 -0.15 12 6 0.02 0.00 -0.01 0.04 0.01 0.00 0.10 0.04 0.03 13 1 0.20 -0.04 -0.06 0.21 0.00 -0.02 0.01 0.02 0.02 14 1 -0.09 -0.10 0.10 -0.05 -0.08 0.07 0.26 0.15 0.04 15 1 -0.06 0.17 -0.09 -0.03 0.15 -0.09 0.16 -0.13 0.01 16 6 -0.01 0.02 0.02 -0.06 0.02 0.00 0.02 -0.13 -0.06 17 1 -0.35 0.05 0.06 -0.42 0.03 0.05 -0.18 -0.21 0.01 18 1 0.11 -0.16 -0.21 0.05 -0.15 -0.27 0.10 -0.26 -0.26 19 1 0.19 0.19 0.24 0.13 0.17 0.23 0.15 0.02 -0.01 20 8 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.12 0.01 7 8 9 A A A Frequencies -- 306.8943 325.0230 386.1901 Red. masses -- 2.0680 2.8194 2.3648 Frc consts -- 0.1148 0.1755 0.2078 IR Inten -- 0.7027 0.5977 0.6466 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.10 -0.06 0.10 0.08 0.21 -0.19 0.12 -0.07 2 6 0.07 -0.04 0.03 0.01 0.04 0.18 0.03 0.14 -0.07 3 1 0.03 0.04 0.02 -0.17 0.00 0.24 0.11 0.21 -0.12 4 1 0.07 -0.11 0.16 0.11 0.10 0.28 0.10 0.27 -0.17 5 6 0.05 0.00 0.03 0.03 -0.01 -0.03 0.12 0.00 0.05 6 6 0.03 0.00 0.01 0.02 0.03 -0.16 0.11 -0.02 0.02 7 1 -0.05 -0.07 0.09 0.04 0.22 -0.29 0.04 -0.12 0.11 8 1 0.16 0.06 0.05 -0.07 -0.16 -0.31 0.18 0.06 0.08 9 6 -0.04 0.07 -0.12 0.12 -0.07 0.00 0.10 -0.05 -0.09 10 1 -0.13 0.16 -0.04 0.29 -0.15 -0.07 0.08 -0.04 -0.09 11 1 -0.01 0.14 -0.23 0.10 -0.15 0.17 0.13 -0.04 -0.06 12 6 -0.12 -0.06 0.00 0.04 0.02 -0.01 -0.08 -0.05 -0.01 13 1 -0.34 -0.14 -0.04 0.22 0.02 -0.02 -0.19 -0.08 -0.02 14 1 -0.08 -0.03 -0.03 -0.12 -0.10 0.04 -0.20 -0.11 -0.06 15 1 -0.04 -0.14 0.20 -0.05 0.22 -0.07 -0.06 0.05 0.19 16 6 0.14 -0.04 -0.01 0.04 0.01 -0.02 -0.16 -0.05 0.03 17 1 -0.17 -0.06 0.05 0.17 0.00 -0.03 -0.17 -0.16 0.07 18 1 0.29 -0.27 -0.24 0.03 0.03 0.08 -0.32 0.19 -0.11 19 1 0.37 0.21 0.12 0.00 -0.02 -0.09 -0.31 -0.27 0.07 20 8 -0.11 0.07 0.04 -0.24 -0.01 0.02 -0.04 0.01 0.07 10 11 12 A A A Frequencies -- 412.3337 462.4118 521.7988 Red. masses -- 2.1353 3.1229 2.5356 Frc consts -- 0.2139 0.3934 0.4068 IR Inten -- 1.3817 2.6537 1.3064 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.09 -0.15 -0.31 -0.11 -0.13 0.21 0.06 -0.03 2 6 0.03 -0.02 -0.07 -0.09 -0.02 -0.06 0.19 0.07 -0.01 3 1 0.20 0.06 -0.15 0.01 0.12 -0.14 0.20 0.08 -0.02 4 1 -0.09 -0.12 -0.12 -0.05 0.05 -0.12 0.20 0.07 0.00 5 6 -0.01 0.08 0.13 0.01 -0.14 0.08 0.15 0.00 -0.03 6 6 -0.08 0.10 -0.06 0.01 -0.10 -0.10 -0.07 -0.14 -0.01 7 1 -0.16 0.40 -0.21 0.01 0.20 -0.28 -0.03 0.05 -0.14 8 1 -0.15 -0.15 -0.28 -0.01 -0.38 -0.34 -0.21 -0.26 -0.12 9 6 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.16 0.00 0.11 10 1 0.09 -0.05 -0.02 -0.03 0.06 0.05 -0.38 0.13 0.22 11 1 -0.09 -0.09 0.09 0.07 0.08 -0.05 -0.05 0.18 -0.13 12 6 0.01 0.00 -0.01 0.02 0.02 0.00 0.02 0.03 0.01 13 1 0.08 0.01 -0.01 0.05 0.06 0.02 0.16 0.12 0.07 14 1 -0.01 -0.01 0.01 0.05 0.04 -0.01 0.20 0.14 0.02 15 1 -0.02 0.04 -0.07 0.02 0.01 -0.05 0.00 -0.12 -0.26 16 6 0.02 -0.11 -0.08 0.03 -0.11 0.18 -0.02 0.02 -0.02 17 1 0.04 -0.43 0.05 0.02 0.06 0.12 -0.13 0.01 0.00 18 1 0.03 -0.13 -0.26 0.04 -0.12 0.30 -0.13 0.17 -0.14 19 1 0.01 -0.03 -0.32 0.05 -0.13 0.31 -0.09 -0.13 0.14 20 8 0.04 0.01 0.15 0.01 0.25 -0.06 -0.07 -0.02 -0.01 13 14 15 A A A Frequencies -- 715.7569 813.6427 851.9175 Red. masses -- 2.1777 1.4806 2.0512 Frc consts -- 0.6573 0.5775 0.8771 IR Inten -- 1.1737 2.1635 0.9682 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.07 0.01 0.06 0.07 0.03 -0.24 -0.06 0.05 2 6 0.11 0.06 -0.02 0.04 0.02 -0.02 -0.07 -0.07 0.02 3 1 0.05 0.06 0.00 -0.07 -0.01 0.03 -0.14 0.00 0.01 4 1 0.19 0.14 -0.02 0.10 0.07 0.02 0.07 0.09 0.00 5 6 0.01 -0.06 -0.05 -0.04 0.00 -0.03 0.11 -0.04 0.02 6 6 -0.07 0.17 -0.01 0.00 0.12 0.07 0.10 0.10 0.14 7 1 -0.03 -0.03 0.10 -0.01 0.26 -0.02 0.14 0.54 -0.15 8 1 0.04 0.30 0.11 -0.15 0.01 -0.02 -0.01 -0.29 -0.20 9 6 -0.08 0.05 0.01 0.04 -0.06 0.03 -0.05 0.03 0.07 10 1 0.27 -0.23 -0.22 -0.16 0.27 0.28 -0.10 -0.14 -0.06 11 1 -0.21 -0.20 0.44 -0.10 0.01 -0.46 -0.12 -0.06 0.19 12 6 -0.02 0.00 -0.01 0.01 -0.05 -0.02 -0.06 -0.04 -0.09 13 1 0.02 -0.17 -0.13 -0.02 0.27 0.21 -0.10 -0.17 -0.18 14 1 0.12 0.02 0.22 -0.27 -0.10 -0.41 -0.02 -0.05 0.03 15 1 0.00 -0.11 -0.06 -0.07 0.20 0.03 -0.03 -0.11 -0.05 16 6 0.01 -0.14 0.11 0.00 -0.07 0.05 0.03 0.04 -0.08 17 1 0.03 -0.07 0.08 0.02 -0.01 0.02 -0.10 0.21 -0.12 18 1 0.02 -0.16 0.19 0.03 -0.11 0.12 -0.09 0.22 -0.09 19 1 0.02 -0.16 0.17 0.04 -0.03 0.06 -0.02 -0.13 0.17 20 8 -0.01 -0.02 -0.08 0.00 -0.03 -0.05 0.00 -0.02 -0.03 16 17 18 A A A Frequencies -- 890.5257 906.5206 940.9299 Red. masses -- 2.1302 1.9898 2.1189 Frc consts -- 0.9953 0.9634 1.1053 IR Inten -- 4.5950 4.1503 0.3462 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.14 -0.04 0.10 -0.03 -0.05 0.22 0.02 -0.07 2 6 -0.14 -0.06 0.05 -0.03 0.02 0.03 0.01 0.07 0.02 3 1 0.13 0.02 -0.06 0.22 0.04 -0.05 0.24 0.05 -0.04 4 1 -0.22 -0.11 -0.03 -0.19 -0.15 0.00 -0.21 -0.17 0.01 5 6 0.19 0.07 0.03 0.05 0.08 0.05 -0.08 0.10 0.04 6 6 -0.02 0.07 -0.09 -0.10 -0.04 0.09 0.14 -0.05 0.01 7 1 -0.04 -0.23 0.11 -0.21 0.22 -0.02 0.31 0.07 -0.13 8 1 0.10 0.33 0.14 -0.24 -0.20 -0.04 0.03 -0.13 -0.06 9 6 -0.03 -0.02 0.03 0.05 0.00 -0.09 0.01 0.03 0.09 10 1 0.13 0.17 0.15 -0.16 -0.16 -0.19 -0.07 -0.02 0.06 11 1 -0.06 -0.01 -0.08 0.02 -0.03 -0.06 0.17 0.13 0.13 12 6 -0.03 -0.03 0.03 0.09 0.08 0.02 -0.08 -0.05 -0.09 13 1 0.17 0.21 0.19 -0.21 -0.17 -0.13 -0.01 -0.13 -0.15 14 1 0.02 0.05 -0.14 -0.08 -0.07 0.16 0.06 0.01 0.02 15 1 -0.10 -0.03 -0.28 0.18 0.17 0.50 -0.07 -0.20 -0.23 16 6 0.06 0.01 0.06 0.03 -0.02 0.05 -0.05 0.00 0.10 17 1 -0.03 -0.29 0.19 -0.03 -0.14 0.11 0.12 -0.33 0.20 18 1 -0.07 0.19 -0.26 -0.04 0.08 -0.08 0.10 -0.21 0.02 19 1 -0.07 -0.17 0.04 -0.04 -0.12 0.06 0.01 0.22 -0.29 20 8 -0.01 -0.02 -0.08 -0.02 -0.06 -0.13 -0.02 -0.04 -0.10 19 20 21 A A A Frequencies -- 945.6206 1016.6467 1065.7186 Red. masses -- 1.3934 1.2857 1.5198 Frc consts -- 0.7341 0.7829 1.0170 IR Inten -- 0.2933 0.6502 5.5674 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 -0.23 -0.10 -0.32 0.00 0.13 -0.09 -0.11 -0.08 2 6 0.06 -0.01 0.10 0.03 -0.10 -0.03 -0.02 0.00 0.04 3 1 0.48 0.35 -0.17 -0.32 0.02 0.04 0.17 0.06 -0.04 4 1 0.01 0.10 -0.22 0.42 0.33 -0.01 -0.13 -0.07 -0.06 5 6 0.00 -0.04 0.07 0.03 0.00 0.01 0.03 -0.03 -0.08 6 6 -0.02 0.02 0.00 0.00 0.01 0.00 -0.02 0.02 -0.07 7 1 -0.05 -0.02 0.03 -0.02 0.01 0.00 0.49 -0.24 -0.12 8 1 0.07 0.03 0.01 -0.15 0.04 0.04 -0.26 0.20 0.12 9 6 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 0.10 10 1 0.06 0.04 0.02 -0.15 -0.06 -0.02 -0.21 -0.07 0.05 11 1 -0.05 -0.03 -0.03 0.04 0.03 -0.05 -0.13 -0.03 -0.02 12 6 0.01 -0.01 0.01 0.01 0.03 0.01 0.06 0.00 -0.09 13 1 0.02 0.07 0.06 -0.04 -0.06 -0.05 -0.28 -0.14 -0.16 14 1 -0.02 -0.01 -0.05 0.02 0.01 0.09 -0.21 -0.19 -0.05 15 1 -0.01 0.04 -0.01 0.04 0.00 0.08 0.11 0.16 0.34 16 6 -0.06 0.03 -0.07 -0.04 0.07 0.06 0.01 0.00 0.01 17 1 0.09 0.22 -0.17 0.12 -0.33 0.19 0.03 -0.06 0.03 18 1 0.10 -0.19 0.19 0.08 -0.11 -0.13 0.01 -0.01 -0.04 19 1 0.10 0.25 -0.10 -0.02 0.25 -0.35 -0.01 -0.01 -0.02 20 8 -0.01 -0.03 -0.05 0.00 0.01 -0.03 0.01 0.03 0.06 22 23 24 A A A Frequencies -- 1068.3804 1099.0043 1150.2884 Red. masses -- 1.4588 2.3472 2.0231 Frc consts -- 0.9811 1.6703 1.5772 IR Inten -- 3.1036 1.5885 1.6058 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.05 0.00 0.10 0.01 -0.03 0.19 0.14 0.09 2 6 -0.02 -0.03 0.01 -0.06 0.02 0.00 -0.06 -0.02 -0.07 3 1 0.00 0.04 -0.02 0.02 -0.05 0.00 -0.22 -0.15 0.04 4 1 0.01 0.03 -0.04 -0.16 -0.11 0.03 0.06 0.00 0.14 5 6 0.04 0.06 -0.05 0.06 0.07 -0.05 0.17 0.11 0.05 6 6 -0.06 0.03 0.00 0.16 0.07 -0.04 -0.03 -0.07 -0.01 7 1 -0.17 0.02 0.05 0.19 0.09 -0.06 -0.12 -0.05 0.02 8 1 -0.43 0.15 0.13 0.04 0.08 -0.03 0.07 -0.04 0.02 9 6 0.11 -0.03 0.03 -0.13 -0.16 -0.08 -0.02 0.09 0.05 10 1 -0.12 0.08 0.12 -0.50 -0.25 -0.12 0.22 0.05 0.00 11 1 0.48 0.29 -0.06 -0.15 -0.12 -0.25 -0.12 -0.03 0.17 12 6 -0.07 0.02 -0.04 0.01 0.09 0.11 0.04 -0.05 -0.05 13 1 0.03 -0.18 -0.19 0.09 0.02 0.07 -0.12 0.05 0.03 14 1 0.17 0.10 0.19 0.16 0.14 0.27 -0.17 -0.13 -0.19 15 1 -0.01 -0.22 -0.15 0.04 -0.05 0.05 0.01 0.15 0.10 16 6 -0.01 -0.07 -0.02 -0.06 -0.06 0.00 -0.11 -0.06 -0.02 17 1 0.02 0.17 -0.11 0.10 0.14 -0.11 0.20 0.21 -0.17 18 1 0.02 -0.10 0.20 0.08 -0.25 0.27 0.11 -0.36 0.37 19 1 0.07 -0.04 0.15 0.10 0.12 0.02 0.15 0.28 -0.02 20 8 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1185.6611 1226.9569 1300.5498 Red. masses -- 2.6244 2.1073 1.2587 Frc consts -- 2.1737 1.8691 1.2544 IR Inten -- 0.2389 12.7035 2.7075 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.02 0.14 0.24 0.14 0.05 0.04 0.01 -0.02 2 6 0.06 -0.09 0.01 -0.01 0.03 -0.05 0.00 0.02 0.00 3 1 -0.15 0.22 -0.04 -0.04 -0.10 0.02 0.01 -0.04 0.02 4 1 0.28 0.25 -0.12 0.05 -0.01 0.12 -0.05 -0.05 0.02 5 6 -0.14 0.26 0.05 -0.01 -0.08 0.18 -0.01 -0.05 0.04 6 6 0.09 -0.07 -0.09 0.00 0.07 -0.10 0.05 0.03 -0.05 7 1 0.02 -0.11 -0.03 -0.30 -0.11 0.15 -0.30 0.07 0.08 8 1 0.16 0.07 0.02 0.42 0.17 -0.03 -0.18 0.16 0.09 9 6 -0.06 0.00 0.04 0.00 -0.11 0.12 -0.05 0.03 0.00 10 1 -0.07 -0.07 -0.01 -0.13 0.13 0.30 -0.37 -0.29 -0.21 11 1 -0.04 0.00 0.08 0.05 0.04 -0.16 0.43 0.30 0.31 12 6 0.04 0.00 -0.02 0.01 0.08 -0.07 0.05 -0.07 0.02 13 1 -0.08 0.00 0.00 -0.17 -0.23 -0.27 -0.04 0.13 0.17 14 1 -0.10 -0.08 -0.06 -0.04 -0.06 0.22 -0.10 -0.09 -0.23 15 1 0.05 0.07 0.12 0.13 -0.08 0.20 -0.04 0.15 -0.01 16 6 0.08 -0.10 -0.02 0.01 0.02 -0.04 0.01 0.00 0.00 17 1 -0.21 0.15 -0.06 -0.03 0.11 -0.07 -0.02 0.04 -0.02 18 1 -0.12 0.20 0.12 -0.03 0.09 -0.03 -0.02 0.05 -0.05 19 1 0.01 -0.32 0.36 0.02 0.03 -0.01 0.00 0.02 -0.05 20 8 -0.01 -0.02 -0.02 -0.01 -0.01 -0.06 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1305.5837 1362.8963 1389.3187 Red. masses -- 1.5406 1.2935 1.2871 Frc consts -- 1.5473 1.4156 1.4637 IR Inten -- 4.4290 2.9344 11.7559 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.14 0.11 0.17 0.03 0.03 0.43 0.08 0.09 2 6 -0.02 -0.01 -0.05 -0.04 -0.03 0.00 -0.09 -0.05 0.02 3 1 0.05 -0.04 -0.04 0.16 0.07 -0.09 0.36 0.23 -0.22 4 1 0.19 0.10 0.17 0.16 0.18 0.01 0.26 0.34 -0.03 5 6 -0.01 -0.02 0.17 0.00 0.02 -0.03 -0.01 0.00 -0.06 6 6 -0.05 0.01 -0.01 -0.10 0.05 0.04 0.01 -0.01 -0.01 7 1 0.62 -0.18 -0.17 0.37 -0.08 -0.08 -0.23 0.03 0.06 8 1 -0.37 0.12 0.12 0.50 -0.15 -0.18 0.08 -0.03 -0.02 9 6 0.06 0.03 -0.04 -0.04 -0.05 -0.02 0.05 0.03 0.03 10 1 -0.16 -0.13 -0.16 -0.04 0.00 0.01 -0.18 -0.10 -0.06 11 1 -0.09 -0.08 -0.08 0.46 0.28 0.14 -0.16 -0.11 -0.05 12 6 -0.03 -0.02 0.04 0.01 -0.02 -0.01 0.00 0.01 0.02 13 1 0.12 0.03 0.06 0.01 0.11 0.09 -0.01 -0.10 -0.06 14 1 0.10 0.09 -0.04 0.04 -0.02 0.04 -0.08 -0.01 -0.10 15 1 -0.07 -0.01 -0.10 0.01 0.09 0.11 -0.01 -0.08 -0.13 16 6 0.01 -0.01 -0.04 -0.01 0.01 -0.01 0.01 -0.04 0.05 17 1 -0.05 0.12 -0.08 0.03 -0.10 0.03 -0.01 0.22 -0.06 18 1 -0.06 0.11 0.02 0.04 -0.07 0.06 -0.08 0.09 -0.20 19 1 0.05 0.01 0.05 -0.01 -0.04 0.09 0.02 0.10 -0.22 20 8 0.00 -0.01 -0.04 0.01 0.00 0.01 0.00 0.01 0.02 31 32 33 A A A Frequencies -- 1391.8859 1415.5984 1427.2300 Red. masses -- 1.3678 1.2478 1.2699 Frc consts -- 1.5613 1.4732 1.5241 IR Inten -- 0.9938 7.4969 9.4317 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.06 0.05 0.19 0.06 0.06 -0.09 -0.01 -0.01 2 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 3 1 0.17 0.05 -0.08 0.21 0.07 -0.11 -0.06 -0.05 0.04 4 1 0.11 0.11 0.06 0.14 0.14 0.06 -0.04 -0.06 0.02 5 6 -0.02 -0.02 0.02 -0.02 -0.02 0.00 0.01 0.01 0.01 6 6 0.08 -0.01 0.02 0.05 0.00 -0.01 -0.02 0.02 0.02 7 1 0.06 0.09 -0.04 -0.16 -0.02 0.08 0.17 -0.07 -0.01 8 1 -0.44 0.06 0.12 -0.21 -0.01 0.01 0.01 -0.06 -0.06 9 6 -0.12 -0.06 -0.06 -0.01 0.01 0.01 -0.03 -0.03 -0.03 10 1 0.55 0.32 0.19 0.06 -0.01 -0.01 0.11 0.05 0.02 11 1 0.18 0.12 0.11 -0.07 -0.02 -0.04 0.14 0.08 0.03 12 6 0.02 0.02 -0.03 0.02 0.01 0.02 0.07 0.07 0.10 13 1 -0.06 0.08 0.03 -0.10 -0.06 -0.03 -0.29 -0.38 -0.21 14 1 0.00 -0.05 0.15 -0.09 -0.04 -0.04 -0.40 -0.13 -0.33 15 1 0.06 0.05 0.15 -0.01 -0.04 -0.13 -0.01 -0.20 -0.51 16 6 0.01 -0.02 0.02 -0.01 0.09 -0.08 0.00 -0.01 0.01 17 1 -0.04 0.15 -0.05 0.03 -0.48 0.15 0.05 0.06 -0.03 18 1 -0.07 0.09 -0.11 0.20 -0.22 0.33 -0.03 0.03 -0.06 19 1 0.02 0.06 -0.13 -0.09 -0.24 0.42 0.03 0.04 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1471.2063 1478.8636 1488.7427 Red. masses -- 1.0682 1.0638 1.0506 Frc consts -- 1.3622 1.3708 1.3719 IR Inten -- 0.7002 1.6224 4.7369 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.22 0.28 0.09 0.21 0.26 -0.16 0.13 0.17 2 6 0.02 -0.03 0.00 0.02 -0.03 0.00 0.00 0.00 -0.02 3 1 -0.20 0.41 -0.10 -0.17 0.39 -0.10 0.09 0.04 -0.06 4 1 -0.20 -0.17 -0.16 -0.17 -0.15 -0.14 -0.01 -0.14 0.23 5 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 0.01 0.00 6 6 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.02 0.00 7 1 -0.01 -0.37 0.26 0.06 0.35 -0.26 0.00 -0.14 0.10 8 1 -0.19 -0.30 -0.28 0.15 0.31 0.28 -0.03 -0.12 -0.11 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.03 10 1 -0.03 0.04 0.03 0.08 -0.09 -0.07 0.12 -0.19 -0.14 11 1 0.00 -0.02 0.06 0.04 0.07 -0.12 0.00 0.10 -0.25 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 13 1 -0.02 -0.01 -0.01 0.09 0.02 0.01 -0.23 0.16 0.13 14 1 0.09 0.06 -0.01 -0.11 -0.06 -0.01 -0.03 -0.11 0.26 15 1 -0.03 0.11 0.03 0.06 -0.14 0.03 -0.03 -0.02 -0.17 16 6 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 0.02 0.02 17 1 0.23 -0.01 -0.03 0.18 0.05 -0.04 -0.27 0.22 -0.02 18 1 -0.05 0.05 -0.15 0.10 -0.15 -0.18 0.18 -0.24 0.00 19 1 0.09 0.07 0.14 -0.09 -0.12 0.09 -0.27 -0.25 -0.28 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1494.1136 1494.9821 1501.0426 Red. masses -- 1.0512 1.0459 1.0437 Frc consts -- 1.3827 1.3773 1.3856 IR Inten -- 7.4015 4.1182 8.5119 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.07 -0.08 0.16 -0.06 -0.08 -0.16 0.13 0.17 2 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 3 1 0.18 -0.23 0.03 -0.17 0.07 0.04 0.12 0.04 -0.07 4 1 0.13 0.03 0.23 -0.06 0.07 -0.26 0.00 -0.13 0.24 5 6 -0.03 0.02 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 -0.07 0.06 0.03 -0.04 0.01 0.00 -0.08 0.05 8 1 -0.03 -0.06 -0.06 -0.03 -0.02 -0.02 -0.03 -0.06 -0.06 9 6 0.00 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 -0.03 10 1 0.07 -0.14 -0.11 -0.04 -0.03 -0.04 -0.16 0.15 0.10 11 1 0.00 0.07 -0.15 -0.02 -0.02 0.01 0.00 -0.08 0.26 12 6 -0.01 0.01 -0.02 0.01 0.02 -0.03 -0.02 0.03 0.00 13 1 0.10 0.15 0.09 -0.09 0.34 0.23 0.47 0.01 -0.04 14 1 -0.15 -0.13 0.11 -0.29 -0.31 0.37 -0.27 -0.09 -0.20 15 1 0.09 -0.22 0.05 0.11 -0.38 -0.13 0.20 -0.39 0.27 16 6 -0.04 -0.01 0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 17 1 0.53 0.05 -0.10 -0.11 -0.12 0.05 -0.17 0.01 0.03 18 1 -0.02 -0.02 -0.41 -0.13 0.19 0.19 0.05 -0.05 0.11 19 1 0.07 0.00 0.32 0.14 0.18 -0.02 -0.07 -0.05 -0.12 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 -- 1509.6327 1521.8626 3041.0177 Red. masses -- 1.0740 1.0679 1.0496 Frc consts -- 1.4422 1.4573 5.7188 IR Inten -- 13.3673 6.5881 24.9144 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.16 -0.21 0.17 -0.15 -0.20 0.00 -0.03 0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 3 1 -0.18 -0.04 0.09 -0.14 -0.07 0.09 -0.01 -0.01 -0.04 4 1 -0.02 0.16 -0.32 0.01 0.15 -0.25 -0.02 0.02 0.01 5 6 0.01 0.00 0.02 0.00 0.02 0.03 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 7 1 0.02 -0.14 0.10 0.04 -0.06 0.01 0.17 0.24 0.41 8 1 -0.09 -0.10 -0.09 -0.07 -0.02 -0.02 -0.03 0.26 -0.31 9 6 -0.04 0.01 0.04 0.02 0.00 -0.04 -0.01 0.01 0.01 10 1 0.27 -0.25 -0.19 -0.24 0.25 0.17 -0.01 0.08 -0.10 11 1 0.06 0.20 -0.32 -0.04 -0.17 0.33 0.17 -0.23 -0.07 12 6 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.03 13 1 0.33 -0.10 -0.10 -0.06 0.06 0.04 0.02 -0.21 0.28 14 1 -0.06 0.05 -0.25 -0.03 -0.05 0.08 -0.26 0.38 0.11 15 1 0.08 -0.12 0.23 0.01 -0.03 -0.05 0.30 0.10 -0.08 16 6 0.01 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.01 17 1 -0.11 0.07 -0.01 0.10 0.22 -0.09 -0.01 -0.04 -0.08 18 1 0.07 -0.09 0.03 0.24 -0.34 -0.24 0.04 0.03 0.00 19 1 -0.10 -0.09 -0.09 -0.27 -0.32 -0.01 -0.05 0.04 0.02 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3042.7497 3049.4427 3053.4697 Red. masses -- 1.0463 1.0523 1.0447 Frc consts -- 5.7076 5.7655 5.7387 IR Inten -- 10.4893 19.1590 21.8897 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.02 0.00 0.01 -0.01 0.02 -0.10 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.04 -0.06 -0.15 4 1 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.09 0.09 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 7 1 0.15 0.22 0.37 0.05 0.06 0.11 0.07 0.09 0.16 8 1 -0.02 0.23 -0.28 -0.02 0.16 -0.19 -0.02 0.18 -0.21 9 6 -0.01 0.01 0.01 0.02 0.00 -0.05 0.01 0.00 -0.03 10 1 -0.01 0.10 -0.12 0.03 -0.35 0.45 0.02 -0.22 0.28 11 1 0.15 -0.20 -0.06 -0.28 0.37 0.11 -0.18 0.24 0.07 12 6 0.01 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.02 0.24 -0.32 -0.01 0.03 -0.04 0.00 0.01 -0.01 14 1 0.26 -0.38 -0.11 0.02 -0.04 -0.01 0.01 -0.02 0.00 15 1 -0.38 -0.12 0.11 0.04 0.01 -0.02 0.05 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 17 1 -0.01 -0.02 -0.05 -0.06 -0.15 -0.36 0.08 0.20 0.48 18 1 0.02 0.02 0.00 0.26 0.17 0.00 -0.32 -0.21 0.00 19 1 -0.03 0.03 0.01 -0.24 0.18 0.08 0.32 -0.24 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.4499 3077.2243 3095.4718 Red. masses -- 1.0334 1.1007 1.1032 Frc consts -- 5.6991 6.1409 6.2279 IR Inten -- 20.2662 11.5137 23.0150 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.38 -0.33 0.00 0.01 -0.01 -0.01 0.03 -0.02 2 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.16 0.21 0.57 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.36 -0.34 -0.18 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.01 -0.08 7 1 0.03 0.04 0.07 0.11 0.17 0.28 0.20 0.29 0.46 8 1 -0.01 0.08 -0.09 0.01 -0.10 0.11 0.04 -0.47 0.53 9 6 0.00 0.00 -0.01 0.03 -0.07 0.02 -0.01 0.02 -0.02 10 1 0.00 -0.04 0.06 -0.02 0.34 -0.46 0.01 -0.18 0.23 11 1 -0.02 0.02 0.01 -0.38 0.49 0.17 0.06 -0.08 -0.03 12 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 13 1 0.00 0.00 0.00 0.01 -0.14 0.19 -0.01 0.11 -0.15 14 1 0.00 0.00 0.00 0.11 -0.16 -0.05 -0.08 0.12 0.04 15 1 0.01 0.00 0.00 0.06 0.03 -0.02 -0.01 -0.01 0.01 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.05 0.11 -0.01 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.09 -0.06 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 19 1 0.08 -0.06 -0.03 -0.01 0.01 0.00 0.03 -0.03 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.0609 3122.8734 3129.4750 Red. masses -- 1.1014 1.1024 1.1016 Frc consts -- 6.2849 6.3343 6.3567 IR Inten -- 58.9647 32.7615 16.0021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.07 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.01 0.02 0.03 8 1 0.00 0.07 -0.07 0.00 0.04 -0.04 0.00 -0.01 0.02 9 6 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.01 0.12 -0.16 -0.01 0.10 -0.14 0.00 0.01 -0.02 11 1 -0.16 0.21 0.08 -0.02 0.03 0.01 0.00 0.01 0.00 12 6 0.07 -0.05 0.00 -0.05 -0.05 0.06 0.00 0.00 0.00 13 1 -0.01 0.23 -0.33 -0.05 0.40 -0.55 0.00 0.01 -0.01 14 1 -0.37 0.56 0.18 -0.01 -0.01 0.01 -0.01 0.01 0.00 15 1 -0.42 -0.16 0.12 0.65 0.21 -0.16 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.06 17 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.11 0.27 0.66 18 1 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.36 0.23 -0.02 19 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.41 0.29 0.12 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 -- 3139.1528 3145.0987 3156.5518 Red. masses -- 1.1027 1.1027 1.1045 Frc consts -- 6.4022 6.4264 6.4842 IR Inten -- 19.7753 17.0905 19.4312 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 0.03 -0.24 0.18 -0.07 0.60 -0.51 2 6 0.00 0.01 0.01 0.01 -0.03 -0.08 0.04 -0.08 0.04 3 1 -0.02 -0.02 -0.06 0.20 0.25 0.65 -0.03 -0.07 -0.13 4 1 0.05 -0.05 -0.03 -0.41 0.38 0.18 -0.40 0.37 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.01 0.02 0.03 0.00 -0.01 -0.01 8 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 0.04 0.00 0.00 0.01 0.00 0.01 -0.01 11 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.09 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 -0.04 0.01 0.03 0.08 0.00 0.01 0.01 18 1 -0.61 -0.42 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 19 1 -0.50 0.39 0.16 -0.09 0.07 0.03 -0.03 0.03 0.01 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 -- 448.036401023.028001042.48180 X 0.99976 0.02193 -0.00004 Y -0.01217 0.55623 0.83094 Z -0.01824 0.83074 -0.55636 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19332 0.08466 0.08308 Rotational constants (GHZ): 4.02811 1.76412 1.73120 Zero-point vibrational energy 473861.5 (Joules/Mol) 113.25561 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.42 190.35 257.73 316.46 360.59 (Kelvin) 413.34 441.55 467.64 555.64 593.26 665.31 750.75 1029.81 1170.65 1225.72 1281.27 1304.28 1353.79 1360.54 1462.73 1533.33 1537.16 1581.22 1655.01 1705.90 1765.32 1871.20 1878.44 1960.90 1998.92 2002.61 2036.73 2053.46 2116.74 2127.75 2141.97 2149.69 2150.94 2159.66 2172.02 2189.62 4375.34 4377.83 4387.46 4393.26 4401.86 4427.43 4453.69 4477.56 4493.11 4502.61 4516.54 4525.09 4541.57 Zero-point correction= 0.180484 (Hartree/Particle) Thermal correction to Energy= 0.189402 Thermal correction to Enthalpy= 0.190346 Thermal correction to Gibbs Free Energy= 0.147206 Sum of electronic and zero-point Energies= -311.470426 Sum of electronic and thermal Energies= -311.461508 Sum of electronic and thermal Enthalpies= -311.460564 Sum of electronic and thermal Free Energies= -311.503705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.852 32.975 90.797 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.660 Vibrational 117.074 27.013 22.009 Vibration 1 0.601 1.960 3.786 Vibration 2 0.612 1.921 2.912 Vibration 3 0.629 1.868 2.337 Vibration 4 0.647 1.811 1.960 Vibration 5 0.663 1.762 1.726 Vibration 6 0.684 1.697 1.490 Vibration 7 0.697 1.661 1.379 Vibration 8 0.709 1.625 1.285 Vibration 9 0.755 1.500 1.015 Vibration 10 0.776 1.443 0.918 Vibration 11 0.820 1.333 0.759 Vibration 12 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.195028D-67 -67.709903 -155.907814 Total V=0 0.202737D+16 15.306933 35.245516 Vib (Bot) 0.986337D-81 -81.005975 -186.523150 Vib (Bot) 1 0.243873D+01 0.387164 0.891477 Vib (Bot) 2 0.154002D+01 0.187526 0.431795 Vib (Bot) 3 0.112159D+01 0.049834 0.114747 Vib (Bot) 4 0.899331D+00 -0.046080 -0.106104 Vib (Bot) 5 0.778512D+00 -0.108734 -0.250370 Vib (Bot) 6 0.666638D+00 -0.176110 -0.405509 Vib (Bot) 7 0.617256D+00 -0.209534 -0.482471 Vib (Bot) 8 0.576621D+00 -0.239110 -0.550571 Vib (Bot) 9 0.466141D+00 -0.331482 -0.763267 Vib (Bot) 10 0.428325D+00 -0.368227 -0.847873 Vib (Bot) 11 0.367094D+00 -0.435223 -1.002138 Vib (Bot) 12 0.308831D+00 -0.510280 -1.174962 Vib (V=0) 0.102533D+03 2.010862 4.630180 Vib (V=0) 1 0.298946D+01 0.475593 1.095092 Vib (V=0) 2 0.211915D+01 0.326163 0.751017 Vib (V=0) 3 0.172799D+01 0.237542 0.546960 Vib (V=0) 4 0.152898D+01 0.184401 0.424600 Vib (V=0) 5 0.142525D+01 0.153890 0.354345 Vib (V=0) 6 0.133331D+01 0.124931 0.287665 Vib (V=0) 7 0.129436D+01 0.112055 0.258015 Vib (V=0) 8 0.126321D+01 0.101476 0.233657 Vib (V=0) 9 0.118358D+01 0.073199 0.168547 Vib (V=0) 10 0.115838D+01 0.063850 0.147021 Vib (V=0) 11 0.112029D+01 0.049330 0.113586 Vib (V=0) 12 0.108769D+01 0.036504 0.084054 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.247446D+06 5.393481 12.418949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000668 0.000007251 -0.000003966 2 6 -0.000053449 -0.000022597 -0.000019523 3 1 0.000007112 -0.000004344 0.000009523 4 1 0.000008660 -0.000004317 -0.000005333 5 6 0.000012939 0.000010097 0.000007785 6 6 -0.000005467 0.000001747 -0.000004330 7 1 0.000008979 0.000001208 -0.000003014 8 1 0.000002855 0.000013110 -0.000000066 9 6 0.000008384 -0.000001050 -0.000011602 10 1 0.000004062 -0.000010381 -0.000004841 11 1 -0.000006664 -0.000000825 0.000000476 12 6 0.000001038 0.000001581 0.000022602 13 1 0.000004466 0.000006255 0.000000111 14 1 -0.000001720 -0.000002730 -0.000007291 15 1 -0.000008226 -0.000006167 0.000001651 16 6 0.000007803 0.000004703 0.000005745 17 1 0.000000524 -0.000001035 0.000008513 18 1 -0.000008979 0.000003144 0.000000356 19 1 0.000005999 -0.000003196 -0.000001239 20 8 0.000011017 0.000007545 0.000004443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053449 RMS 0.000010347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046458 RMS 0.000007522 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 --- 0.00194 0.00207 0.00298 0.00423 0.00571 Eigenvalues --- 0.03407 0.03542 0.03751 0.03890 0.03940 Eigenvalues --- 0.04153 0.04424 0.04452 0.04507 0.04520 Eigenvalues --- 0.04582 0.04681 0.06781 0.07164 0.07453 Eigenvalues --- 0.10165 0.11610 0.11729 0.12220 0.12283 Eigenvalues --- 0.13138 0.13758 0.14147 0.14212 0.14709 Eigenvalues --- 0.15937 0.17692 0.18473 0.21889 0.22093 Eigenvalues --- 0.25646 0.27026 0.27709 0.30122 0.31701 Eigenvalues --- 0.33168 0.33270 0.33585 0.33719 0.33899 Eigenvalues --- 0.33947 0.34093 0.34254 0.34297 0.34576 Eigenvalues --- 0.34651 0.34860 0.35018 0.38021 Angle between quadratic step and forces= 73.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049410 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 -0.00001 0.00000 -0.00002 -0.00002 2.05575 R2 2.05934 -0.00001 0.00000 -0.00004 -0.00004 2.05930 R3 2.05652 -0.00001 0.00000 -0.00003 -0.00003 2.05649 R4 2.93392 0.00005 0.00000 0.00019 0.00019 2.93411 R5 2.92022 0.00001 0.00000 0.00001 0.00001 2.92023 R6 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R7 2.58794 0.00000 0.00000 0.00000 0.00000 2.58794 R8 2.06508 0.00000 0.00000 0.00000 0.00000 2.06508 R9 2.06417 -0.00001 0.00000 -0.00004 -0.00004 2.06413 R10 2.88430 0.00000 0.00000 0.00002 0.00002 2.88432 R11 2.06419 -0.00001 0.00000 -0.00002 -0.00002 2.06417 R12 2.06419 0.00000 0.00000 -0.00001 -0.00001 2.06418 R13 2.87749 0.00001 0.00000 0.00004 0.00004 2.87753 R14 2.06096 -0.00001 0.00000 -0.00002 -0.00002 2.06094 R15 2.06317 -0.00001 0.00000 -0.00002 -0.00002 2.06315 R16 2.06011 -0.00001 0.00000 -0.00003 -0.00003 2.06008 R17 2.06171 -0.00001 0.00000 -0.00002 -0.00002 2.06169 R18 2.05813 -0.00001 0.00000 -0.00001 -0.00001 2.05812 R19 2.05847 -0.00001 0.00000 -0.00001 -0.00001 2.05846 A1 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A2 1.90775 0.00000 0.00000 0.00003 0.00003 1.90779 A3 1.92859 0.00000 0.00000 -0.00004 -0.00004 1.92855 A4 1.90274 0.00000 0.00000 0.00007 0.00007 1.90281 A5 1.88690 0.00000 0.00000 -0.00005 -0.00005 1.88685 A6 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A7 1.88898 -0.00001 0.00000 -0.00003 -0.00003 1.88896 A8 1.91666 0.00000 0.00000 0.00004 0.00004 1.91670 A9 1.79605 0.00001 0.00000 0.00004 0.00004 1.79609 A10 1.96829 0.00001 0.00000 0.00006 0.00006 1.96835 A11 1.93649 -0.00001 0.00000 -0.00006 -0.00006 1.93642 A12 1.94863 -0.00001 0.00000 -0.00006 -0.00006 1.94857 A13 1.88273 0.00001 0.00000 0.00013 0.00013 1.88286 A14 1.87148 -0.00001 0.00000 -0.00006 -0.00006 1.87142 A15 2.01174 0.00001 0.00000 0.00004 0.00004 2.01178 A16 1.87325 0.00000 0.00000 0.00001 0.00001 1.87326 A17 1.90630 -0.00001 0.00000 -0.00003 -0.00003 1.90627 A18 1.91333 -0.00001 0.00000 -0.00008 -0.00008 1.91324 A19 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A20 1.87982 0.00000 0.00000 -0.00006 -0.00006 1.87976 A21 1.99262 -0.00001 0.00000 0.00000 0.00000 1.99263 A22 1.84680 0.00000 0.00000 -0.00001 -0.00001 1.84679 A23 1.91577 0.00000 0.00000 0.00000 0.00000 1.91578 A24 1.90730 0.00001 0.00000 0.00006 0.00006 1.90736 A25 1.93710 0.00000 0.00000 0.00003 0.00003 1.93713 A26 1.94646 -0.00001 0.00000 -0.00005 -0.00005 1.94641 A27 1.93705 0.00000 0.00000 0.00001 0.00001 1.93705 A28 1.87021 0.00000 0.00000 0.00001 0.00001 1.87022 A29 1.88867 0.00000 0.00000 -0.00003 -0.00003 1.88864 A30 1.88161 0.00000 0.00000 0.00004 0.00004 1.88165 A31 1.93842 0.00000 0.00000 0.00004 0.00004 1.93845 A32 1.92862 0.00001 0.00000 0.00006 0.00006 1.92868 A33 1.91935 0.00000 0.00000 -0.00005 -0.00005 1.91930 A34 1.89156 0.00000 0.00000 -0.00001 -0.00001 1.89155 A35 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A36 1.88565 0.00000 0.00000 -0.00003 -0.00003 1.88561 D1 0.94055 -0.00001 0.00000 -0.00036 -0.00036 0.94019 D2 3.09600 0.00000 0.00000 -0.00028 -0.00028 3.09573 D3 -1.11018 0.00000 0.00000 -0.00030 -0.00030 -1.11048 D4 -1.15047 -0.00001 0.00000 -0.00032 -0.00032 -1.15080 D5 1.00498 0.00001 0.00000 -0.00024 -0.00024 1.00474 D6 3.08198 0.00000 0.00000 -0.00026 -0.00026 3.08171 D7 3.05291 -0.00001 0.00000 -0.00036 -0.00036 3.05255 D8 -1.07482 0.00000 0.00000 -0.00028 -0.00028 -1.07510 D9 1.00217 0.00000 0.00000 -0.00030 -0.00030 1.00187 D10 0.93413 0.00000 0.00000 0.00021 0.00021 0.93434 D11 -1.07857 0.00000 0.00000 0.00016 0.00016 -1.07841 D12 3.06909 0.00001 0.00000 0.00029 0.00029 3.06938 D13 -1.18985 0.00000 0.00000 0.00014 0.00014 -1.18971 D14 3.08064 -0.00001 0.00000 0.00009 0.00009 3.08073 D15 0.94512 0.00000 0.00000 0.00022 0.00022 0.94534 D16 2.89249 0.00000 0.00000 0.00021 0.00021 2.89270 D17 0.87978 0.00000 0.00000 0.00017 0.00017 0.87995 D18 -1.25574 0.00001 0.00000 0.00030 0.00030 -1.25544 D19 -1.18613 0.00000 0.00000 0.00038 0.00038 -1.18575 D20 2.99720 0.00000 0.00000 0.00033 0.00033 2.99754 D21 0.91701 0.00000 0.00000 0.00037 0.00037 0.91738 D22 0.92211 0.00000 0.00000 0.00042 0.00042 0.92253 D23 -1.17774 0.00000 0.00000 0.00037 0.00037 -1.17737 D24 3.02526 0.00000 0.00000 0.00041 0.00041 3.02567 D25 3.11643 0.00000 0.00000 0.00034 0.00034 3.11677 D26 1.01658 -0.00001 0.00000 0.00029 0.00029 1.01687 D27 -1.06361 0.00000 0.00000 0.00033 0.00033 -1.06328 D28 -1.11404 -0.00001 0.00000 -0.00092 -0.00092 -1.11496 D29 -3.11672 -0.00001 0.00000 -0.00088 -0.00088 -3.11759 D30 1.04510 -0.00001 0.00000 -0.00091 -0.00091 1.04419 D31 1.00824 0.00000 0.00000 -0.00075 -0.00075 1.00750 D32 -0.99443 0.00000 0.00000 -0.00070 -0.00070 -0.99514 D33 -3.11580 0.00000 0.00000 -0.00074 -0.00074 -3.11654 D34 3.05619 0.00000 0.00000 -0.00080 -0.00080 3.05539 D35 1.05351 0.00000 0.00000 -0.00076 -0.00076 1.05276 D36 -1.06786 -0.00001 0.00000 -0.00080 -0.00080 -1.06865 D37 0.99651 0.00000 0.00000 0.00049 0.00049 0.99700 D38 -1.08740 0.00000 0.00000 0.00049 0.00049 -1.08691 D39 3.09747 0.00000 0.00000 0.00048 0.00048 3.09795 D40 -3.12766 0.00000 0.00000 0.00049 0.00049 -3.12717 D41 1.07161 0.00000 0.00000 0.00049 0.00049 1.07210 D42 -1.02670 0.00000 0.00000 0.00048 0.00048 -1.02622 D43 -1.10962 0.00000 0.00000 0.00052 0.00052 -1.10911 D44 3.08964 0.00000 0.00000 0.00052 0.00052 3.09016 D45 0.99134 0.00000 0.00000 0.00051 0.00051 0.99184 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001741 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-3.527438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5453 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5308 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3695 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5263 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.091 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0891 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0893 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.4913 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3061 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4999 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0191 -DE/DX = 0.0 ! ! A5 A(3,2,5) 108.1114 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3841 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.2307 -DE/DX = 0.0 ! ! A8 A(2,5,16) 109.8167 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.9059 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.7748 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.9525 -DE/DX = 0.0 ! ! A12 A(16,5,20) 111.6481 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8723 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2281 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2643 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3296 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2231 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6255 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7524 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.7055 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.169 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.8136 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7656 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2803 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9876 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.5241 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.9847 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1552 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.2127 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8083 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.0631 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.5017 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9709 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.3781 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.8092 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.0396 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.8895 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 177.388 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -63.6088 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.9173 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 57.5811 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 176.5843 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.9187 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -61.5828 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 57.4204 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.5218 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.7975 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 175.8462 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -68.1731 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 176.5075 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 54.1512 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 165.7272 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 50.4078 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -71.9485 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.9605 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.7271 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 52.541 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 52.8331 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -67.4793 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 173.3346 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 178.5583 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 58.2459 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -60.9402 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -63.8298 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -178.5746 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 59.8798 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 57.7681 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -56.9767 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -178.5223 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 175.1068 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 60.362 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -61.1836 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 57.0961 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -62.3037 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 177.4721 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) -179.2015 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 61.3988 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -58.8255 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -63.5767 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 177.0236 -DE/DX = 0.0 ! ! 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32,0.00000533,-0.00001294,-0.00001010,-0.00000779,0.00000547,-0.000001 75,0.00000433,-0.00000898,-0.00000121,0.00000301,-0.00000285,-0.000013 11,0.00000007,-0.00000838,0.00000105,0.00001160,-0.00000406,0.00001038 ,0.00000484,0.00000666,0.00000082,-0.00000048,-0.00000104,-0.00000158, -0.00002260,-0.00000447,-0.00000625,-0.00000011,0.00000172,0.00000273, 0.00000729,0.00000823,0.00000617,-0.00000165,-0.00000780,-0.00000470,- 0.00000575,-0.00000052,0.00000104,-0.00000851,0.00000898,-0.00000314,- 0.00000036,-0.00000600,0.00000320,0.00000124,-0.00001102,-0.00000755,- 0.00000444\\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 3 days 7 hours 48 minutes 46.0 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 13:22:35 2018.