Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224587/Gau-130160.inp" -scrdir="/scratch/7224587/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 130192. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r036.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.86087 1.93843 1.48347 6 1.26237 1.49996 0.56269 1 0.63936 1.83834 -0.27112 1 2.27894 1.87999 0.42269 6 1.28364 -0.02263 0.66831 1 1.9659 -0.32612 1.47383 6 -0.07338 -0.69603 0.92932 1 -0.44792 -0.36172 1.90565 1 0.10082 -1.77524 1.01043 6 -1.16686 -0.4729 -0.11827 1 -0.75563 -0.38263 -1.12679 6 -2.27327 -1.51885 -0.07376 1 -2.68551 -1.61174 0.93793 1 -1.873 -2.49282 -0.37683 1 -3.07965 -1.24667 -0.76119 8 1.75159 -0.64697 -0.54496 8 3.16594 -0.33225 -0.69092 1 3.1532 0.16078 -1.5312 8 -1.75919 0.85013 0.18987 8 -2.45239 1.33435 -0.82606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.0984 estimate D2E/DX2 ! ! R6 R(5,7) 1.5372 estimate D2E/DX2 ! ! R7 R(5,16) 1.4425 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.0962 estimate D2E/DX2 ! ! R10 R(7,10) 1.5307 estimate D2E/DX2 ! ! R11 R(10,11) 1.0929 estimate D2E/DX2 ! ! R12 R(10,12) 1.5232 estimate D2E/DX2 ! ! R13 R(10,19) 1.482 estimate D2E/DX2 ! ! R14 R(12,13) 1.0964 estimate D2E/DX2 ! ! R15 R(12,14) 1.0958 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4563 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.3218 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9277 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9899 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2442 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9032 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.657 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0192 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5739 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.8757 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.2136 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.6237 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.2013 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.8619 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.5887 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.6719 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.7802 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7508 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.695 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.9194 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0121 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.5042 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.865 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9165 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5764 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.4598 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9929 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6909 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.255 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.497 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8886 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4573 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8082 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.5505 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1394 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.5352 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 58.4438 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 177.5025 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.5014 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.5196 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 57.5391 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.4593 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.4383 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.503 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -63.081 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -178.313 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 60.1861 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 59.9285 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -55.3035 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -176.8044 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 173.3812 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 58.1493 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -63.3516 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 68.3909 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -51.9567 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -165.7127 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 33.0276 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 159.5927 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -81.5547 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 156.24 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -77.1949 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 41.6577 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -88.3433 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 38.2218 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 157.0744 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.7578 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.1258 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 173.5016 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.8977 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 60.0141 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.3585 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.594 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 175.5224 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 56.1498 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 162.7839 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 43.855 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -75.0774 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -118.4651 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.860874 1.938426 1.483467 2 6 0 1.262369 1.499959 0.562685 3 1 0 0.639362 1.838340 -0.271122 4 1 0 2.278941 1.879992 0.422688 5 6 0 1.283636 -0.022627 0.668308 6 1 0 1.965899 -0.326123 1.473831 7 6 0 -0.073375 -0.696030 0.929322 8 1 0 -0.447921 -0.361719 1.905645 9 1 0 0.100817 -1.775237 1.010435 10 6 0 -1.166861 -0.472904 -0.118265 11 1 0 -0.755626 -0.382626 -1.126793 12 6 0 -2.273265 -1.518850 -0.073763 13 1 0 -2.685514 -1.611738 0.937927 14 1 0 -1.873000 -2.492819 -0.376827 15 1 0 -3.079651 -1.246669 -0.761186 16 8 0 1.751589 -0.646969 -0.544956 17 8 0 3.165938 -0.332245 -0.690923 18 1 0 3.153198 0.160781 -1.531197 19 8 0 -1.759190 0.850127 0.189865 20 8 0 -2.452387 1.334350 -0.826060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096034 0.000000 3 H 1.771346 1.094474 0.000000 4 H 1.771886 1.094277 1.780822 0.000000 5 C 2.165396 1.526393 2.181929 2.161231 0.000000 6 H 2.519793 2.158638 3.080497 2.463705 1.098390 7 C 2.849606 2.596344 2.893457 3.525047 1.537231 8 H 2.679897 2.862600 3.280360 3.828865 2.155058 9 H 3.820044 3.503797 3.871738 4.295389 2.141904 10 C 3.534369 3.202661 2.937287 4.207410 2.612735 11 H 3.848872 3.235856 2.758778 4.090101 2.740543 12 C 4.919405 4.692439 4.448940 5.702734 3.929491 13 H 5.047588 5.040758 4.941623 6.091261 4.283937 14 H 5.529077 5.162896 5.008201 6.082706 4.142283 15 H 5.541754 5.305633 4.856799 6.316017 4.751842 16 O 3.404723 2.464854 2.736566 2.756804 1.442495 17 O 3.898364 2.924394 3.357269 2.630758 2.342314 18 H 4.183655 3.122975 3.274349 2.745483 2.892529 19 O 3.118098 3.113052 2.634791 4.173887 3.201468 20 O 4.083690 3.969314 3.181332 4.923674 4.246456 6 7 8 9 10 6 H 0.000000 7 C 2.142886 0.000000 8 H 2.452398 1.097841 0.000000 9 H 2.406906 1.096180 1.760837 0.000000 10 C 3.517172 1.530665 2.150686 2.139402 0.000000 11 H 3.764723 2.188903 3.048081 2.690837 1.092883 12 C 4.667779 2.553963 2.930681 2.622496 1.523192 13 H 4.855475 2.768007 2.739680 2.792066 2.172278 14 H 4.780863 2.858868 3.432509 2.517017 2.155352 15 H 5.594665 3.492666 3.849822 3.678777 2.161209 16 O 2.055328 2.346571 3.305247 2.533235 2.954609 17 O 2.475135 3.640149 4.450057 3.791017 4.372742 18 H 3.267560 4.147174 5.005292 4.418720 4.589209 19 O 4.111985 2.404032 2.476267 3.320466 1.481961 20 O 5.250516 3.586573 3.789030 4.422793 2.328029 11 12 13 14 15 11 H 0.000000 12 C 2.168664 0.000000 13 H 3.081924 1.096401 0.000000 14 H 2.502776 1.095753 1.779062 0.000000 15 H 2.506258 1.094025 1.782023 1.776690 0.000000 16 O 2.587381 4.145075 4.776778 4.071004 4.873118 17 O 3.946034 5.601236 6.207233 5.491597 6.312566 18 H 3.967082 5.864450 6.582473 5.799727 6.436011 19 O 2.064076 2.438406 2.734676 3.392548 2.654179 20 O 2.432580 2.956144 3.441719 3.896758 2.656940 16 17 18 19 20 16 O 0.000000 17 O 1.456276 0.000000 18 H 1.894634 0.974319 0.000000 19 O 3.886750 5.141077 5.250601 0.000000 20 O 4.655970 5.861858 5.770361 1.321778 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.860874 1.938426 1.483467 2 6 0 1.262369 1.499959 0.562685 3 1 0 0.639362 1.838340 -0.271122 4 1 0 2.278941 1.879992 0.422688 5 6 0 1.283636 -0.022627 0.668308 6 1 0 1.965899 -0.326123 1.473831 7 6 0 -0.073375 -0.696030 0.929322 8 1 0 -0.447921 -0.361719 1.905645 9 1 0 0.100817 -1.775237 1.010435 10 6 0 -1.166861 -0.472904 -0.118265 11 1 0 -0.755626 -0.382626 -1.126793 12 6 0 -2.273265 -1.518850 -0.073763 13 1 0 -2.685514 -1.611738 0.937927 14 1 0 -1.873000 -2.492819 -0.376827 15 1 0 -3.079651 -1.246669 -0.761186 16 8 0 1.751589 -0.646969 -0.544956 17 8 0 3.165938 -0.332245 -0.690923 18 1 0 3.153198 0.160781 -1.531197 19 8 0 -1.759190 0.850127 0.189865 20 8 0 -2.452387 1.334350 -0.826060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6110829 0.8818853 0.7771447 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.2120772044 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 = 492.2001831243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862589546 A.U. after 19 cycles NFock= 19 Conv=0.61D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37079 -19.32390 -19.31898 -19.31708 -10.36301 Alpha occ. eigenvalues -- -10.35559 -10.30991 -10.29419 -10.28299 -1.29126 Alpha occ. eigenvalues -- -1.22557 -1.02786 -0.98915 -0.88411 -0.85460 Alpha occ. eigenvalues -- -0.80282 -0.72200 -0.68109 -0.63869 -0.61499 Alpha occ. eigenvalues -- -0.59503 -0.58249 -0.55819 -0.54922 -0.54200 Alpha occ. eigenvalues -- -0.51490 -0.49319 -0.48606 -0.48268 -0.46932 Alpha occ. eigenvalues -- -0.45983 -0.44394 -0.42863 -0.40132 -0.36989 Alpha occ. eigenvalues -- -0.36674 -0.35857 Alpha virt. eigenvalues -- 0.02994 0.03253 0.03677 0.04414 0.05119 Alpha virt. eigenvalues -- 0.05412 0.05686 0.06286 0.07244 0.07768 Alpha virt. eigenvalues -- 0.07981 0.08735 0.10083 0.10906 0.11327 Alpha virt. eigenvalues -- 0.11492 0.11733 0.12331 0.12805 0.13247 Alpha virt. eigenvalues -- 0.13527 0.13802 0.14176 0.14406 0.15105 Alpha virt. eigenvalues -- 0.15345 0.15675 0.16146 0.16856 0.18084 Alpha virt. eigenvalues -- 0.18347 0.18978 0.19337 0.19675 0.19961 Alpha virt. eigenvalues -- 0.20357 0.21134 0.21526 0.22215 0.22587 Alpha virt. eigenvalues -- 0.23247 0.23761 0.24120 0.24174 0.24955 Alpha virt. eigenvalues -- 0.26026 0.26531 0.27023 0.27385 0.27653 Alpha virt. eigenvalues -- 0.27889 0.28190 0.28976 0.29579 0.30546 Alpha virt. eigenvalues -- 0.30646 0.32198 0.32569 0.32799 0.33121 Alpha virt. eigenvalues -- 0.33768 0.33966 0.34330 0.35107 0.35398 Alpha virt. eigenvalues -- 0.35923 0.36158 0.36510 0.37296 0.37687 Alpha virt. eigenvalues -- 0.38183 0.38402 0.39205 0.39519 0.39910 Alpha virt. eigenvalues -- 0.40162 0.40946 0.41586 0.41658 0.41989 Alpha virt. eigenvalues -- 0.42602 0.43378 0.43675 0.43959 0.44597 Alpha virt. eigenvalues -- 0.45241 0.45690 0.45708 0.46720 0.47460 Alpha virt. eigenvalues -- 0.47809 0.48236 0.48365 0.49287 0.49800 Alpha virt. eigenvalues -- 0.50176 0.50557 0.51109 0.51522 0.52127 Alpha virt. eigenvalues -- 0.52486 0.53000 0.53818 0.54425 0.55023 Alpha virt. eigenvalues -- 0.55220 0.56144 0.56876 0.57417 0.58395 Alpha virt. eigenvalues -- 0.59016 0.59643 0.60346 0.60446 0.61394 Alpha virt. eigenvalues -- 0.61892 0.62254 0.63064 0.64095 0.64546 Alpha virt. eigenvalues -- 0.65186 0.66002 0.66888 0.67998 0.69527 Alpha virt. eigenvalues -- 0.70100 0.70633 0.71498 0.72374 0.72982 Alpha virt. eigenvalues -- 0.73289 0.73685 0.74845 0.75363 0.75833 Alpha virt. eigenvalues -- 0.76517 0.76791 0.77772 0.79120 0.79783 Alpha virt. eigenvalues -- 0.80303 0.81197 0.81479 0.82162 0.82884 Alpha virt. eigenvalues -- 0.83134 0.83645 0.84062 0.84399 0.84821 Alpha virt. eigenvalues -- 0.85713 0.87000 0.87544 0.87818 0.88452 Alpha virt. eigenvalues -- 0.89702 0.89759 0.90165 0.90663 0.91270 Alpha virt. eigenvalues -- 0.92414 0.93102 0.94002 0.94225 0.94977 Alpha virt. eigenvalues -- 0.95536 0.96024 0.96160 0.96964 0.97541 Alpha virt. eigenvalues -- 0.98178 0.98599 0.99411 1.00533 1.01005 Alpha virt. eigenvalues -- 1.01615 1.02124 1.02504 1.02772 1.03356 Alpha virt. eigenvalues -- 1.04063 1.04936 1.06309 1.06475 1.07081 Alpha virt. eigenvalues -- 1.07844 1.08008 1.08687 1.09489 1.10072 Alpha virt. eigenvalues -- 1.10754 1.11426 1.12210 1.12642 1.13484 Alpha virt. eigenvalues -- 1.14365 1.15201 1.16314 1.16639 1.17179 Alpha virt. eigenvalues -- 1.17963 1.18954 1.19174 1.20530 1.20963 Alpha virt. eigenvalues -- 1.21712 1.22537 1.23342 1.24165 1.25589 Alpha virt. eigenvalues -- 1.26121 1.27300 1.27962 1.28035 1.29503 Alpha virt. eigenvalues -- 1.29754 1.30961 1.32410 1.32822 1.33526 Alpha virt. eigenvalues -- 1.34529 1.35510 1.36122 1.36721 1.37375 Alpha virt. eigenvalues -- 1.37446 1.38534 1.38926 1.40197 1.41473 Alpha virt. eigenvalues -- 1.41786 1.43689 1.43983 1.44418 1.45508 Alpha virt. eigenvalues -- 1.46028 1.46274 1.47296 1.49126 1.49366 Alpha virt. eigenvalues -- 1.50711 1.51107 1.51438 1.52703 1.53703 Alpha virt. eigenvalues -- 1.53912 1.54550 1.55031 1.55329 1.56393 Alpha virt. eigenvalues -- 1.57135 1.57468 1.58371 1.59363 1.59714 Alpha virt. eigenvalues -- 1.59979 1.62713 1.63114 1.63555 1.63782 Alpha virt. eigenvalues -- 1.64554 1.65302 1.65995 1.66608 1.67384 Alpha virt. eigenvalues -- 1.68210 1.68710 1.69603 1.70771 1.71355 Alpha virt. eigenvalues -- 1.72165 1.72982 1.73970 1.75086 1.76047 Alpha virt. eigenvalues -- 1.76902 1.77266 1.78930 1.79199 1.80353 Alpha virt. eigenvalues -- 1.81486 1.81537 1.83085 1.84391 1.84866 Alpha virt. eigenvalues -- 1.85592 1.86123 1.86460 1.88047 1.88990 Alpha virt. eigenvalues -- 1.89943 1.91247 1.91354 1.93567 1.94048 Alpha virt. eigenvalues -- 1.94715 1.95833 1.96400 1.96498 1.98128 Alpha virt. eigenvalues -- 2.00233 2.01731 2.02493 2.03181 2.04988 Alpha virt. eigenvalues -- 2.05749 2.07296 2.07854 2.08667 2.09319 Alpha virt. eigenvalues -- 2.10243 2.10611 2.12071 2.12511 2.13367 Alpha virt. eigenvalues -- 2.14961 2.16793 2.17797 2.17952 2.18599 Alpha virt. eigenvalues -- 2.20958 2.21064 2.22298 2.22976 2.23687 Alpha virt. eigenvalues -- 2.24379 2.26221 2.26628 2.28433 2.30138 Alpha virt. eigenvalues -- 2.30974 2.31389 2.32943 2.34224 2.35742 Alpha virt. eigenvalues -- 2.36864 2.37627 2.38479 2.39678 2.40073 Alpha virt. eigenvalues -- 2.42127 2.42984 2.44755 2.45935 2.46546 Alpha virt. eigenvalues -- 2.48146 2.49781 2.50071 2.53331 2.54466 Alpha virt. eigenvalues -- 2.55821 2.56841 2.58515 2.59133 2.61578 Alpha virt. eigenvalues -- 2.63965 2.65094 2.66603 2.68566 2.70036 Alpha virt. eigenvalues -- 2.70694 2.72869 2.73987 2.74819 2.76802 Alpha virt. eigenvalues -- 2.78428 2.81715 2.84470 2.84724 2.85902 Alpha virt. eigenvalues -- 2.87798 2.90202 2.92383 2.94710 2.95577 Alpha virt. eigenvalues -- 2.98863 3.02755 3.03975 3.04215 3.06281 Alpha virt. eigenvalues -- 3.09563 3.11481 3.14066 3.14467 3.17833 Alpha virt. eigenvalues -- 3.21040 3.21562 3.23778 3.25961 3.26377 Alpha virt. eigenvalues -- 3.28351 3.28673 3.31072 3.31936 3.34228 Alpha virt. eigenvalues -- 3.36828 3.37230 3.40292 3.41078 3.43519 Alpha virt. eigenvalues -- 3.43984 3.44922 3.45094 3.48057 3.48838 Alpha virt. eigenvalues -- 3.49242 3.50059 3.51637 3.52604 3.54370 Alpha virt. eigenvalues -- 3.55164 3.55927 3.56598 3.58708 3.59521 Alpha virt. eigenvalues -- 3.61487 3.63254 3.63882 3.65426 3.66288 Alpha virt. eigenvalues -- 3.67665 3.69483 3.69806 3.69984 3.71753 Alpha virt. eigenvalues -- 3.73950 3.75448 3.75814 3.76239 3.78483 Alpha virt. eigenvalues -- 3.79679 3.80252 3.83055 3.84817 3.85364 Alpha virt. eigenvalues -- 3.86503 3.90451 3.91767 3.91889 3.92882 Alpha virt. eigenvalues -- 3.94049 3.95708 3.97903 3.98386 3.99095 Alpha virt. eigenvalues -- 3.99770 4.02194 4.02462 4.03225 4.04646 Alpha virt. eigenvalues -- 4.04881 4.07030 4.08772 4.09405 4.10302 Alpha virt. eigenvalues -- 4.11961 4.12929 4.14451 4.16486 4.17633 Alpha virt. eigenvalues -- 4.19262 4.19894 4.21742 4.24180 4.26476 Alpha virt. eigenvalues -- 4.27248 4.29169 4.30007 4.30598 4.32111 Alpha virt. eigenvalues -- 4.34381 4.34850 4.35855 4.38944 4.40530 Alpha virt. eigenvalues -- 4.42433 4.43709 4.44985 4.46621 4.47552 Alpha virt. eigenvalues -- 4.49536 4.50175 4.51417 4.53976 4.54854 Alpha virt. eigenvalues -- 4.55511 4.56895 4.59900 4.60778 4.61601 Alpha virt. eigenvalues -- 4.62457 4.64518 4.64729 4.66902 4.67308 Alpha virt. eigenvalues -- 4.70619 4.71290 4.72515 4.75405 4.76467 Alpha virt. eigenvalues -- 4.77430 4.79187 4.82715 4.84666 4.88846 Alpha virt. eigenvalues -- 4.90676 4.92007 4.92368 4.93417 4.94712 Alpha virt. eigenvalues -- 4.96518 4.98131 4.98794 5.01217 5.02159 Alpha virt. eigenvalues -- 5.05363 5.06633 5.09115 5.10494 5.11734 Alpha virt. eigenvalues -- 5.13296 5.14197 5.15171 5.15897 5.17029 Alpha virt. eigenvalues -- 5.17937 5.18606 5.19124 5.23357 5.23586 Alpha virt. eigenvalues -- 5.24471 5.27012 5.28651 5.32179 5.33217 Alpha virt. eigenvalues -- 5.34721 5.37731 5.40454 5.42901 5.44105 Alpha virt. eigenvalues -- 5.48695 5.51288 5.52623 5.53381 5.55556 Alpha virt. eigenvalues -- 5.58106 5.60349 5.65570 5.66999 5.71233 Alpha virt. eigenvalues -- 5.74214 5.76970 5.78387 5.83246 5.84339 Alpha virt. eigenvalues -- 5.88149 5.89151 5.90652 5.93553 5.96607 Alpha virt. eigenvalues -- 5.97796 5.99440 6.01179 6.04385 6.08733 Alpha virt. eigenvalues -- 6.14649 6.21297 6.23945 6.24256 6.26546 Alpha virt. eigenvalues -- 6.29707 6.35091 6.36236 6.39273 6.41059 Alpha virt. eigenvalues -- 6.43211 6.46084 6.47948 6.50963 6.54135 Alpha virt. eigenvalues -- 6.56334 6.57372 6.60301 6.62750 6.66192 Alpha virt. eigenvalues -- 6.66447 6.67621 6.70323 6.71769 6.74776 Alpha virt. eigenvalues -- 6.77705 6.79385 6.82383 6.85201 6.87611 Alpha virt. eigenvalues -- 6.89605 6.92318 6.95611 6.96468 6.98375 Alpha virt. eigenvalues -- 7.02308 7.05070 7.08925 7.12203 7.16372 Alpha virt. eigenvalues -- 7.18780 7.20605 7.25339 7.26381 7.32447 Alpha virt. eigenvalues -- 7.35987 7.44247 7.44828 7.52268 7.69649 Alpha virt. eigenvalues -- 7.78028 7.84660 7.91988 8.11625 8.28980 Alpha virt. eigenvalues -- 8.33083 13.23892 14.66068 15.19777 15.28622 Alpha virt. eigenvalues -- 17.17782 17.35597 17.78262 18.13504 18.78596 Beta occ. eigenvalues -- -19.36197 -19.31898 -19.31707 -19.30699 -10.36334 Beta occ. eigenvalues -- -10.35559 -10.30990 -10.29394 -10.28299 -1.26255 Beta occ. eigenvalues -- -1.22556 -1.02736 -0.96354 -0.87276 -0.84847 Beta occ. eigenvalues -- -0.80243 -0.71682 -0.67957 -0.63595 -0.60221 Beta occ. eigenvalues -- -0.58034 -0.56726 -0.55590 -0.53871 -0.52451 Beta occ. eigenvalues -- -0.50835 -0.48688 -0.48266 -0.47421 -0.46796 Beta occ. eigenvalues -- -0.44918 -0.44052 -0.41894 -0.40122 -0.35877 Beta occ. eigenvalues -- -0.35029 Beta virt. eigenvalues -- -0.03499 0.03005 0.03271 0.03716 0.04432 Beta virt. eigenvalues -- 0.05134 0.05451 0.05747 0.06374 0.07276 Beta virt. eigenvalues -- 0.07796 0.08071 0.08754 0.10091 0.10930 Beta virt. eigenvalues -- 0.11380 0.11582 0.11772 0.12356 0.12865 Beta virt. eigenvalues -- 0.13304 0.13595 0.13911 0.14298 0.14504 Beta virt. eigenvalues -- 0.15150 0.15374 0.15701 0.16177 0.16976 Beta virt. eigenvalues -- 0.18179 0.18419 0.19005 0.19437 0.19830 Beta virt. eigenvalues -- 0.20144 0.20416 0.21288 0.22093 0.22297 Beta virt. eigenvalues -- 0.22715 0.23401 0.23845 0.24168 0.24314 Beta virt. eigenvalues -- 0.25003 0.26136 0.26544 0.27238 0.27535 Beta virt. eigenvalues -- 0.27708 0.28010 0.28345 0.29072 0.29652 Beta virt. eigenvalues -- 0.30618 0.30671 0.32277 0.32627 0.32831 Beta virt. eigenvalues -- 0.33132 0.33813 0.34005 0.34379 0.35086 Beta virt. eigenvalues -- 0.35410 0.35961 0.36197 0.36522 0.37347 Beta virt. eigenvalues -- 0.37725 0.38213 0.38485 0.39257 0.39538 Beta virt. eigenvalues -- 0.39946 0.40183 0.40976 0.41615 0.41670 Beta virt. eigenvalues -- 0.42029 0.42645 0.43378 0.43712 0.43979 Beta virt. eigenvalues -- 0.44606 0.45318 0.45727 0.45866 0.46736 Beta virt. eigenvalues -- 0.47473 0.47861 0.48240 0.48390 0.49293 Beta virt. eigenvalues -- 0.49840 0.50200 0.50575 0.51141 0.51548 Beta virt. eigenvalues -- 0.52133 0.52504 0.53031 0.53852 0.54494 Beta virt. eigenvalues -- 0.55040 0.55250 0.56196 0.56896 0.57445 Beta virt. eigenvalues -- 0.58482 0.59070 0.59707 0.60376 0.60460 Beta virt. eigenvalues -- 0.61466 0.61957 0.62287 0.63107 0.64136 Beta virt. eigenvalues -- 0.64613 0.65288 0.66034 0.66929 0.68148 Beta virt. eigenvalues -- 0.69579 0.70144 0.70696 0.71505 0.72452 Beta virt. eigenvalues -- 0.73038 0.73318 0.73697 0.74906 0.75514 Beta virt. eigenvalues -- 0.75864 0.76532 0.76879 0.77945 0.79377 Beta virt. eigenvalues -- 0.80074 0.80347 0.81293 0.81548 0.82198 Beta virt. eigenvalues -- 0.82941 0.83209 0.83745 0.84133 0.84471 Beta virt. eigenvalues -- 0.85264 0.85771 0.87064 0.87593 0.87860 Beta virt. eigenvalues -- 0.88590 0.89723 0.89837 0.90225 0.90727 Beta virt. eigenvalues -- 0.91357 0.92501 0.93203 0.94147 0.94275 Beta virt. eigenvalues -- 0.95035 0.95554 0.96092 0.96235 0.97055 Beta virt. eigenvalues -- 0.97612 0.98224 0.98692 0.99503 1.00590 Beta virt. eigenvalues -- 1.01074 1.01738 1.02245 1.02533 1.02804 Beta virt. eigenvalues -- 1.03427 1.04113 1.05015 1.06358 1.06585 Beta virt. eigenvalues -- 1.07305 1.07877 1.08058 1.08714 1.09522 Beta virt. eigenvalues -- 1.10104 1.10822 1.11560 1.12257 1.12682 Beta virt. eigenvalues -- 1.13522 1.14401 1.15258 1.16409 1.16705 Beta virt. eigenvalues -- 1.17200 1.18056 1.19000 1.19220 1.20577 Beta virt. eigenvalues -- 1.20969 1.21727 1.22599 1.23406 1.24250 Beta virt. eigenvalues -- 1.25617 1.26164 1.27422 1.27973 1.28059 Beta virt. eigenvalues -- 1.29570 1.29793 1.30978 1.32458 1.32845 Beta virt. eigenvalues -- 1.33610 1.34605 1.35605 1.36138 1.36817 Beta virt. eigenvalues -- 1.37419 1.37619 1.38598 1.39019 1.40275 Beta virt. eigenvalues -- 1.41513 1.42067 1.43762 1.44064 1.44533 Beta virt. eigenvalues -- 1.45658 1.46139 1.46461 1.47512 1.49195 Beta virt. eigenvalues -- 1.49436 1.50773 1.51142 1.51530 1.52801 Beta virt. eigenvalues -- 1.53857 1.54025 1.54591 1.55057 1.55435 Beta virt. eigenvalues -- 1.56550 1.57170 1.57493 1.58395 1.59480 Beta virt. eigenvalues -- 1.59797 1.60055 1.62777 1.63164 1.63612 Beta virt. eigenvalues -- 1.63815 1.64594 1.65328 1.66089 1.66670 Beta virt. eigenvalues -- 1.67420 1.68253 1.68779 1.69669 1.70863 Beta virt. eigenvalues -- 1.71443 1.72249 1.73091 1.74057 1.75113 Beta virt. eigenvalues -- 1.76150 1.77014 1.77349 1.78996 1.79272 Beta virt. eigenvalues -- 1.80439 1.81535 1.81613 1.83132 1.84509 Beta virt. eigenvalues -- 1.84962 1.85695 1.86185 1.86544 1.88066 Beta virt. eigenvalues -- 1.89038 1.90005 1.91313 1.91465 1.93646 Beta virt. eigenvalues -- 1.94114 1.94788 1.95909 1.96498 1.96596 Beta virt. eigenvalues -- 1.98412 2.00367 2.01819 2.02776 2.03315 Beta virt. eigenvalues -- 2.05082 2.06021 2.07504 2.07965 2.08842 Beta virt. eigenvalues -- 2.09780 2.10357 2.11669 2.12170 2.12943 Beta virt. eigenvalues -- 2.13599 2.15528 2.17100 2.18020 2.18231 Beta virt. eigenvalues -- 2.18826 2.21127 2.21906 2.22683 2.23248 Beta virt. eigenvalues -- 2.24033 2.24671 2.26468 2.26825 2.28791 Beta virt. eigenvalues -- 2.30484 2.31248 2.31714 2.33165 2.34752 Beta virt. eigenvalues -- 2.35935 2.37199 2.37791 2.38607 2.39841 Beta virt. eigenvalues -- 2.40274 2.42419 2.43157 2.45168 2.46083 Beta virt. eigenvalues -- 2.47047 2.48316 2.50078 2.50385 2.53422 Beta virt. eigenvalues -- 2.54771 2.56092 2.57104 2.58863 2.59345 Beta virt. eigenvalues -- 2.61700 2.64282 2.65210 2.66848 2.68789 Beta virt. eigenvalues -- 2.70316 2.70867 2.73039 2.74206 2.75013 Beta virt. eigenvalues -- 2.76995 2.78515 2.82007 2.84716 2.84949 Beta virt. eigenvalues -- 2.86117 2.87966 2.90486 2.92524 2.94947 Beta virt. eigenvalues -- 2.95655 2.99003 3.03016 3.04133 3.04722 Beta virt. eigenvalues -- 3.06596 3.09741 3.11549 3.14356 3.14645 Beta virt. eigenvalues -- 3.17987 3.21245 3.22022 3.24192 3.26048 Beta virt. eigenvalues -- 3.26480 3.28437 3.28993 3.31761 3.32110 Beta virt. eigenvalues -- 3.34629 3.36951 3.37460 3.40372 3.41187 Beta virt. eigenvalues -- 3.43638 3.44039 3.45003 3.45187 3.48095 Beta virt. eigenvalues -- 3.48948 3.49313 3.50161 3.51664 3.52735 Beta virt. eigenvalues -- 3.54427 3.55300 3.55992 3.56654 3.58769 Beta virt. eigenvalues -- 3.59547 3.61542 3.63281 3.63949 3.65485 Beta virt. eigenvalues -- 3.66320 3.67747 3.69552 3.69877 3.70014 Beta virt. eigenvalues -- 3.71797 3.73982 3.75546 3.75847 3.76333 Beta virt. eigenvalues -- 3.78506 3.79700 3.80277 3.83106 3.84877 Beta virt. eigenvalues -- 3.85436 3.86520 3.90593 3.91784 3.91951 Beta virt. eigenvalues -- 3.92965 3.94105 3.95746 3.97964 3.98504 Beta virt. eigenvalues -- 3.99203 3.99874 4.02232 4.02544 4.03266 Beta virt. eigenvalues -- 4.04735 4.04984 4.07090 4.08844 4.09491 Beta virt. eigenvalues -- 4.10364 4.12066 4.13013 4.14485 4.16540 Beta virt. eigenvalues -- 4.17785 4.19374 4.19985 4.21780 4.24372 Beta virt. eigenvalues -- 4.26525 4.27412 4.29240 4.30132 4.31246 Beta virt. eigenvalues -- 4.32208 4.34793 4.35015 4.36825 4.39052 Beta virt. eigenvalues -- 4.40653 4.42467 4.43975 4.45051 4.47037 Beta virt. eigenvalues -- 4.48356 4.50055 4.50288 4.52357 4.54067 Beta virt. eigenvalues -- 4.55211 4.55652 4.57017 4.60050 4.60915 Beta virt. eigenvalues -- 4.61742 4.62846 4.64608 4.64874 4.67158 Beta virt. eigenvalues -- 4.67641 4.70795 4.71605 4.72890 4.75478 Beta virt. eigenvalues -- 4.76757 4.77527 4.79405 4.82896 4.84971 Beta virt. eigenvalues -- 4.89227 4.90719 4.92106 4.92415 4.93471 Beta virt. eigenvalues -- 4.94783 4.96595 4.98211 4.98857 5.01259 Beta virt. eigenvalues -- 5.02317 5.05444 5.06727 5.09160 5.10612 Beta virt. eigenvalues -- 5.11770 5.13432 5.14242 5.15254 5.15998 Beta virt. eigenvalues -- 5.17075 5.18053 5.18647 5.19151 5.23393 Beta virt. eigenvalues -- 5.23642 5.24488 5.27058 5.28728 5.32228 Beta virt. eigenvalues -- 5.33247 5.34754 5.37756 5.40488 5.42971 Beta virt. eigenvalues -- 5.44163 5.48737 5.51308 5.52672 5.53413 Beta virt. eigenvalues -- 5.55592 5.58131 5.60456 5.65603 5.67055 Beta virt. eigenvalues -- 5.71320 5.74288 5.77694 5.78789 5.83445 Beta virt. eigenvalues -- 5.84532 5.88274 5.89450 5.91085 5.93882 Beta virt. eigenvalues -- 5.97212 5.98015 5.99862 6.02676 6.04423 Beta virt. eigenvalues -- 6.09393 6.14699 6.24941 6.25304 6.25488 Beta virt. eigenvalues -- 6.29533 6.30831 6.35758 6.36759 6.39715 Beta virt. eigenvalues -- 6.41403 6.44386 6.46677 6.49185 6.51976 Beta virt. eigenvalues -- 6.55004 6.57056 6.57457 6.60478 6.64589 Beta virt. eigenvalues -- 6.66468 6.67042 6.69091 6.71013 6.73133 Beta virt. eigenvalues -- 6.74905 6.82275 6.82936 6.84858 6.85455 Beta virt. eigenvalues -- 6.87645 6.90831 6.92774 6.95786 6.96560 Beta virt. eigenvalues -- 7.02590 7.03668 7.05971 7.09156 7.14854 Beta virt. eigenvalues -- 7.19014 7.19294 7.21537 7.25444 7.29242 Beta virt. eigenvalues -- 7.32477 7.37663 7.44865 7.47243 7.52292 Beta virt. eigenvalues -- 7.69676 7.78931 7.84813 7.93237 8.11629 Beta virt. eigenvalues -- 8.29979 8.33093 13.26797 14.66307 15.20832 Beta virt. eigenvalues -- 15.28691 17.17789 17.35608 17.78262 18.13511 Beta virt. eigenvalues -- 18.78603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.353077 0.371542 -0.008764 0.008304 0.022653 0.001295 2 C 0.371542 6.135541 0.355510 0.473143 -0.207705 -0.157435 3 H -0.008764 0.355510 0.450126 -0.025115 -0.029048 -0.012929 4 H 0.008304 0.473143 -0.025115 0.371916 -0.047958 -0.011505 5 C 0.022653 -0.207705 -0.029048 -0.047958 5.784657 0.550742 6 H 0.001295 -0.157435 -0.012929 -0.011505 0.550742 0.527360 7 C -0.015441 0.049957 -0.046059 0.011719 -0.261143 -0.095858 8 H -0.000576 0.019991 0.005669 0.000612 -0.049107 -0.022029 9 H 0.001298 0.029201 0.002866 0.001389 -0.167580 -0.048129 10 C 0.002135 -0.044333 -0.004772 -0.003965 0.154767 0.011432 11 H -0.000041 -0.013517 -0.002183 0.000558 -0.009548 0.001654 12 C 0.002289 0.003988 0.000929 -0.000027 -0.034033 0.003924 13 H -0.000078 -0.000094 -0.000102 0.000013 0.003156 0.000502 14 H 0.000068 0.000083 0.000086 0.000029 0.003445 0.000230 15 H 0.000171 0.000526 -0.000133 0.000006 0.000985 0.000513 16 O -0.002809 0.097230 0.029740 -0.003349 -0.096196 -0.080492 17 O -0.000634 -0.024939 -0.002332 -0.007851 -0.069740 0.032941 18 H -0.000841 0.021268 0.001468 0.006069 -0.036590 -0.008634 19 O -0.000416 -0.021690 -0.024252 0.000672 0.021113 0.001405 20 O 0.001737 -0.001295 0.009321 -0.000509 -0.005540 0.000055 7 8 9 10 11 12 1 H -0.015441 -0.000576 0.001298 0.002135 -0.000041 0.002289 2 C 0.049957 0.019991 0.029201 -0.044333 -0.013517 0.003988 3 H -0.046059 0.005669 0.002866 -0.004772 -0.002183 0.000929 4 H 0.011719 0.000612 0.001389 -0.003965 0.000558 -0.000027 5 C -0.261143 -0.049107 -0.167580 0.154767 -0.009548 -0.034033 6 H -0.095858 -0.022029 -0.048129 0.011432 0.001654 0.003924 7 C 6.084657 0.328853 0.482798 -0.181570 -0.022338 0.037670 8 H 0.328853 0.463568 0.004065 -0.025761 0.015485 -0.034713 9 H 0.482798 0.004065 0.492189 -0.055302 -0.000166 -0.007581 10 C -0.181570 -0.025761 -0.055302 5.759467 0.298454 -0.317168 11 H -0.022338 0.015485 -0.000166 0.298454 0.564300 -0.140652 12 C 0.037670 -0.034713 -0.007581 -0.317168 -0.140652 6.369838 13 H -0.008176 -0.012991 -0.007976 -0.020134 -0.013698 0.390037 14 H 0.001214 0.001285 -0.008660 -0.005457 0.002922 0.401414 15 H -0.019541 -0.005440 0.002256 -0.056626 -0.030035 0.483194 16 O 0.048881 -0.003507 0.024445 -0.024505 -0.021521 0.007085 17 O -0.022968 -0.002345 -0.013096 -0.002392 0.004151 -0.000217 18 H 0.016008 0.001150 0.000381 -0.000466 -0.000330 0.000112 19 O 0.039693 -0.009768 0.002344 -0.014184 -0.024148 -0.006518 20 O -0.010287 -0.001347 -0.002160 -0.121126 0.074248 -0.000881 13 14 15 16 17 18 1 H -0.000078 0.000068 0.000171 -0.002809 -0.000634 -0.000841 2 C -0.000094 0.000083 0.000526 0.097230 -0.024939 0.021268 3 H -0.000102 0.000086 -0.000133 0.029740 -0.002332 0.001468 4 H 0.000013 0.000029 0.000006 -0.003349 -0.007851 0.006069 5 C 0.003156 0.003445 0.000985 -0.096196 -0.069740 -0.036590 6 H 0.000502 0.000230 0.000513 -0.080492 0.032941 -0.008634 7 C -0.008176 0.001214 -0.019541 0.048881 -0.022968 0.016008 8 H -0.012991 0.001285 -0.005440 -0.003507 -0.002345 0.001150 9 H -0.007976 -0.008660 0.002256 0.024445 -0.013096 0.000381 10 C -0.020134 -0.005457 -0.056626 -0.024505 -0.002392 -0.000466 11 H -0.013698 0.002922 -0.030035 -0.021521 0.004151 -0.000330 12 C 0.390037 0.401414 0.483194 0.007085 -0.000217 0.000112 13 H 0.405011 -0.003863 -0.005700 0.000890 0.000157 -0.000056 14 H -0.003863 0.350098 -0.001396 -0.000435 0.000058 0.000043 15 H -0.005700 -0.001396 0.383421 -0.000026 -0.000076 0.000034 16 O 0.000890 -0.000435 -0.000026 8.608818 -0.158356 0.037686 17 O 0.000157 0.000058 -0.000076 -0.158356 8.436941 0.191894 18 H -0.000056 0.000043 0.000034 0.037686 0.191894 0.567604 19 O 0.019190 -0.002220 -0.005648 -0.001671 0.000794 0.000111 20 O 0.007151 -0.002460 -0.013824 0.000986 0.000173 0.000080 19 20 1 H -0.000416 0.001737 2 C -0.021690 -0.001295 3 H -0.024252 0.009321 4 H 0.000672 -0.000509 5 C 0.021113 -0.005540 6 H 0.001405 0.000055 7 C 0.039693 -0.010287 8 H -0.009768 -0.001347 9 H 0.002344 -0.002160 10 C -0.014184 -0.121126 11 H -0.024148 0.074248 12 C -0.006518 -0.000881 13 H 0.019190 0.007151 14 H -0.002220 -0.002460 15 H -0.005648 -0.013824 16 O -0.001671 0.000986 17 O 0.000794 0.000173 18 H 0.000111 0.000080 19 O 8.520766 -0.265569 20 O -0.265569 8.723798 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006167 -0.002437 -0.000437 0.000106 0.001027 -0.000537 2 C -0.002437 -0.001027 0.000845 -0.000796 -0.001900 -0.000084 3 H -0.000437 0.000845 0.000313 0.000627 0.001087 -0.000554 4 H 0.000106 -0.000796 0.000627 0.000493 0.000105 0.000292 5 C 0.001027 -0.001900 0.001087 0.000105 0.011141 0.001917 6 H -0.000537 -0.000084 -0.000554 0.000292 0.001917 -0.000366 7 C -0.002685 0.002319 -0.001080 -0.000482 -0.009644 0.001193 8 H 0.000869 0.001708 0.000355 -0.000101 -0.001353 -0.000114 9 H -0.000385 -0.000451 -0.000036 -0.000080 -0.000924 0.000665 10 C 0.000489 -0.003653 0.000431 0.000523 0.007587 -0.001772 11 H 0.000048 0.001840 0.000014 0.000072 -0.002175 -0.000115 12 C 0.000429 -0.000341 0.000311 -0.000011 -0.002681 -0.000737 13 H 0.000072 -0.000168 -0.000027 -0.000013 0.000111 -0.000020 14 H -0.000033 0.000226 -0.000024 0.000010 -0.000558 -0.000018 15 H 0.000097 -0.000204 0.000062 -0.000008 -0.000074 -0.000053 16 O -0.000564 0.000021 -0.000143 -0.000275 -0.000049 0.000124 17 O 0.000298 0.000123 0.000056 0.000073 -0.000900 -0.000264 18 H 0.000080 -0.000054 0.000048 0.000044 -0.000137 -0.000050 19 O -0.003812 0.000888 -0.002842 -0.000730 -0.003560 0.000888 20 O 0.001422 0.003464 0.001473 0.000310 -0.002766 -0.000244 7 8 9 10 11 12 1 H -0.002685 0.000869 -0.000385 0.000489 0.000048 0.000429 2 C 0.002319 0.001708 -0.000451 -0.003653 0.001840 -0.000341 3 H -0.001080 0.000355 -0.000036 0.000431 0.000014 0.000311 4 H -0.000482 -0.000101 -0.000080 0.000523 0.000072 -0.000011 5 C -0.009644 -0.001353 -0.000924 0.007587 -0.002175 -0.002681 6 H 0.001193 -0.000114 0.000665 -0.001772 -0.000115 -0.000737 7 C 0.027004 -0.003833 -0.001037 -0.023698 -0.003423 0.006295 8 H -0.003833 -0.005855 0.002271 0.000310 -0.002283 0.006770 9 H -0.001037 0.002271 -0.000653 -0.000090 0.002061 -0.001406 10 C -0.023698 0.000310 -0.000090 0.023991 0.001025 -0.018152 11 H -0.003423 -0.002283 0.002061 0.001025 -0.004224 0.007544 12 C 0.006295 0.006770 -0.001406 -0.018152 0.007544 0.020452 13 H 0.002072 0.000981 -0.000514 0.001212 0.000888 -0.002345 14 H 0.000420 -0.000409 0.000351 -0.007783 -0.001956 0.006710 15 H -0.000046 0.000696 -0.000300 0.005231 0.002958 -0.003501 16 O 0.001004 0.000512 0.000073 -0.002299 0.000082 0.000148 17 O 0.000050 0.000085 -0.000241 0.000660 -0.000001 0.000218 18 H -0.000047 -0.000013 -0.000026 0.000276 -0.000023 0.000072 19 O 0.010166 -0.001946 0.000314 0.011424 -0.006226 -0.010450 20 O 0.000640 0.000067 0.000131 -0.000211 0.001800 0.000858 13 14 15 16 17 18 1 H 0.000072 -0.000033 0.000097 -0.000564 0.000298 0.000080 2 C -0.000168 0.000226 -0.000204 0.000021 0.000123 -0.000054 3 H -0.000027 -0.000024 0.000062 -0.000143 0.000056 0.000048 4 H -0.000013 0.000010 -0.000008 -0.000275 0.000073 0.000044 5 C 0.000111 -0.000558 -0.000074 -0.000049 -0.000900 -0.000137 6 H -0.000020 -0.000018 -0.000053 0.000124 -0.000264 -0.000050 7 C 0.002072 0.000420 -0.000046 0.001004 0.000050 -0.000047 8 H 0.000981 -0.000409 0.000696 0.000512 0.000085 -0.000013 9 H -0.000514 0.000351 -0.000300 0.000073 -0.000241 -0.000026 10 C 0.001212 -0.007783 0.005231 -0.002299 0.000660 0.000276 11 H 0.000888 -0.001956 0.002958 0.000082 -0.000001 -0.000023 12 C -0.002345 0.006710 -0.003501 0.000148 0.000218 0.000072 13 H -0.000545 0.001278 -0.001054 -0.000038 0.000011 0.000008 14 H 0.001278 0.000201 0.001691 0.000102 -0.000010 -0.000008 15 H -0.001054 0.001691 -0.005185 -0.000022 0.000030 0.000013 16 O -0.000038 0.000102 -0.000022 0.001773 -0.000985 -0.000256 17 O 0.000011 -0.000010 0.000030 -0.000985 0.000952 0.000225 18 H 0.000008 -0.000008 0.000013 -0.000256 0.000225 -0.000004 19 O -0.000074 0.001657 -0.004279 0.001164 -0.000366 -0.000183 20 O -0.001578 -0.000260 0.000687 -0.000286 0.000139 0.000065 19 20 1 H -0.003812 0.001422 2 C 0.000888 0.003464 3 H -0.002842 0.001473 4 H -0.000730 0.000310 5 C -0.003560 -0.002766 6 H 0.000888 -0.000244 7 C 0.010166 0.000640 8 H -0.001946 0.000067 9 H 0.000314 0.000131 10 C 0.011424 -0.000211 11 H -0.006226 0.001800 12 C -0.010450 0.000858 13 H -0.000074 -0.001578 14 H 0.001657 -0.000260 15 H -0.004279 0.000687 16 O 0.001164 -0.000286 17 O -0.000366 0.000139 18 H -0.000183 0.000065 19 O 0.449064 -0.156783 20 O -0.156783 0.863109 Mulliken charges and spin densities: 1 2 1 H 0.265030 0.000216 2 C -1.086972 0.000320 3 H 0.299973 0.000480 4 H 0.225849 0.000159 5 C 0.472670 -0.003747 6 H 0.304960 0.000152 7 C -0.418068 0.005189 8 H 0.326905 -0.001285 9 H 0.267421 -0.000279 10 C 0.651504 -0.004498 11 H 0.316404 -0.002095 12 C -1.158689 0.010184 13 H 0.246762 0.000259 14 H 0.263517 0.001584 15 H 0.267341 -0.003260 16 O -0.462895 0.000087 17 O -0.362164 0.000152 18 H 0.203008 0.000029 19 O -0.230005 0.284315 20 O -0.392550 0.712038 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.296120 0.001174 5 C 0.777630 -0.003595 7 C 0.176258 0.003626 10 C 0.967908 -0.006592 12 C -0.381069 0.008767 16 O -0.462895 0.000087 17 O -0.159156 0.000181 19 O -0.230005 0.284315 20 O -0.392550 0.712038 Electronic spatial extent (au): = 1532.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8096 Y= -0.9727 Z= 0.6455 Tot= 1.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4575 YY= -56.3693 ZZ= -50.9124 XY= 9.8292 XZ= -3.4027 YZ= -1.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5445 YY= -0.4562 ZZ= 5.0007 XY= 9.8292 XZ= -3.4027 YZ= -1.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3552 YYY= -1.3803 ZZZ= -9.5776 XYY= 4.0673 XXY= 0.7884 XXZ= -9.2479 XZZ= 12.8482 YZZ= 2.1686 YYZ= -0.3244 XYZ= -6.9879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1286.1774 YYYY= -425.8339 ZZZZ= -197.8045 XXXY= 44.8950 XXXZ= -53.9493 YYYX= -9.9001 YYYZ= 0.1053 ZZZX= -29.7840 ZZZY= -2.6122 XXYY= -298.6692 XXZZ= -211.3718 YYZZ= -106.1803 XXYZ= -9.6078 YYXZ= -2.1034 ZZXY= -0.4375 N-N= 4.922001831243D+02 E-N=-2.151191990369D+03 KE= 4.946869002115D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.23855 0.08512 0.07957 2 C(13) 0.00034 0.37818 0.13494 0.12615 3 H(1) 0.00013 0.60268 0.21505 0.20103 4 H(1) 0.00020 0.90978 0.32463 0.30347 5 C(13) -0.00022 -0.24974 -0.08911 -0.08330 6 H(1) -0.00001 -0.04249 -0.01516 -0.01417 7 C(13) 0.00016 0.18520 0.06608 0.06178 8 H(1) -0.00020 -0.88536 -0.31592 -0.29532 9 H(1) -0.00032 -1.41797 -0.50597 -0.47299 10 C(13) -0.00989 -11.12332 -3.96908 -3.71034 11 H(1) 0.00254 11.34640 4.04868 3.78475 12 C(13) 0.00557 6.26331 2.23491 2.08922 13 H(1) -0.00018 -0.79522 -0.28376 -0.26526 14 H(1) -0.00003 -0.12091 -0.04314 -0.04033 15 H(1) -0.00029 -1.27484 -0.45489 -0.42524 16 O(17) 0.00057 -0.34514 -0.12316 -0.11513 17 O(17) -0.00009 0.05652 0.02017 0.01885 18 H(1) 0.00000 -0.01113 -0.00397 -0.00371 19 O(17) 0.04062 -24.62256 -8.78594 -8.21320 20 O(17) 0.03813 -23.11173 -8.24684 -7.70924 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003011 -0.002433 -0.000578 2 Atom 0.006086 -0.003269 -0.002817 3 Atom 0.009953 -0.004633 -0.005320 4 Atom 0.002721 -0.001373 -0.001349 5 Atom 0.003898 -0.001823 -0.002075 6 Atom 0.001731 -0.000972 -0.000758 7 Atom 0.001227 0.000284 -0.001511 8 Atom -0.000405 -0.001641 0.002046 9 Atom 0.000067 0.001540 -0.001607 10 Atom -0.002360 0.011374 -0.009014 11 Atom 0.001028 0.004916 -0.005943 12 Atom 0.001047 0.012572 -0.013618 13 Atom -0.003888 0.005661 -0.001774 14 Atom -0.002446 0.005990 -0.003545 15 Atom -0.005553 0.012398 -0.006844 16 Atom 0.002222 -0.000374 -0.001848 17 Atom 0.002071 -0.000976 -0.001095 18 Atom 0.001500 -0.000780 -0.000720 19 Atom 0.837126 -0.268346 -0.568780 20 Atom 1.557298 -0.536566 -1.020732 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001964 0.003796 0.001149 2 Atom 0.001208 0.002224 0.000289 3 Atom 0.004395 0.000397 -0.000423 4 Atom 0.000776 0.000752 0.000094 5 Atom -0.002460 0.001895 -0.000692 6 Atom -0.001100 0.001347 -0.000505 7 Atom -0.005876 0.004750 -0.003886 8 Atom -0.003484 0.005353 -0.004858 9 Atom -0.003076 0.001357 -0.001735 10 Atom -0.009156 0.002704 0.000234 11 Atom -0.012926 -0.004516 0.006786 12 Atom 0.015037 0.006294 0.003883 13 Atom 0.002835 -0.001875 -0.005075 14 Atom -0.001401 0.000027 0.000665 15 Atom 0.005085 0.002149 0.001279 16 Atom -0.002224 -0.000259 -0.000138 17 Atom -0.001059 -0.000181 0.000096 18 Atom -0.000448 -0.000498 0.000070 19 Atom 0.894348 -0.698303 -0.356057 20 Atom 1.730111 -1.244416 -0.678678 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.652 -0.590 -0.551 -0.4812 0.7989 0.3609 1 H(1) Bbb -0.0029 -1.563 -0.558 -0.521 -0.3176 -0.5426 0.7776 Bcc 0.0060 3.215 1.147 1.073 0.8171 0.2596 0.5148 Baa -0.0034 -0.459 -0.164 -0.153 -0.1072 0.9910 -0.0800 2 C(13) Bbb -0.0033 -0.448 -0.160 -0.150 -0.2357 0.0528 0.9704 Bcc 0.0068 0.908 0.324 0.303 0.9659 0.1229 0.2279 Baa -0.0062 -3.291 -1.174 -1.098 -0.2366 0.8208 0.5199 3 H(1) Bbb -0.0050 -2.674 -0.954 -0.892 0.1256 -0.5048 0.8540 Bcc 0.0112 5.965 2.128 1.990 0.9635 0.2673 0.0163 Baa -0.0015 -0.823 -0.294 -0.275 -0.2424 0.7980 0.5518 4 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 -0.0399 -0.5765 0.8161 Bcc 0.0030 1.598 0.570 0.533 0.9694 0.1758 0.1715 Baa -0.0027 -0.367 -0.131 -0.123 0.3672 0.9265 -0.0825 5 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.2150 0.1708 0.9616 Bcc 0.0054 0.719 0.257 0.240 0.9050 -0.3353 0.2619 Baa -0.0014 -0.737 -0.263 -0.246 0.0353 0.8125 0.5818 6 H(1) Bbb -0.0013 -0.712 -0.254 -0.238 -0.4921 -0.4926 0.7178 Bcc 0.0027 1.450 0.517 0.484 0.8698 -0.3116 0.3825 Baa -0.0053 -0.716 -0.255 -0.239 0.7539 0.4739 -0.4550 7 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 0.0444 0.6542 0.7550 Bcc 0.0099 1.333 0.476 0.445 0.6555 -0.5894 0.4722 Baa -0.0050 -2.686 -0.959 -0.896 -0.2305 0.7123 0.6630 8 H(1) Bbb -0.0045 -2.388 -0.852 -0.796 0.8085 0.5193 -0.2768 Bcc 0.0095 5.074 1.811 1.693 0.5414 -0.4722 0.6956 Baa -0.0024 -1.268 -0.453 -0.423 0.1808 0.5136 0.8388 9 H(1) Bbb -0.0024 -1.257 -0.448 -0.419 0.7909 0.4310 -0.4344 Bcc 0.0047 2.525 0.901 0.842 -0.5847 0.7419 -0.3282 Baa -0.0107 -1.440 -0.514 -0.480 -0.5091 -0.2197 0.8322 10 C(13) Bbb -0.0053 -0.706 -0.252 -0.236 0.7332 0.3957 0.5530 Bcc 0.0160 2.146 0.766 0.716 -0.4508 0.8917 -0.0404 Baa -0.0106 -5.638 -2.012 -1.881 0.5989 0.6832 -0.4179 11 H(1) Bbb -0.0081 -4.340 -1.549 -1.448 0.5171 0.0685 0.8532 Bcc 0.0187 9.978 3.560 3.328 -0.6115 0.7270 0.3122 Baa -0.0161 -2.161 -0.771 -0.721 -0.4158 0.0956 0.9044 12 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 0.7082 -0.5899 0.3879 Bcc 0.0241 3.238 1.156 1.080 0.5706 0.8018 0.1776 Baa -0.0050 -2.661 -0.950 -0.888 0.8345 0.0397 0.5496 13 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 -0.4902 0.5089 0.7076 Bcc 0.0091 4.862 1.735 1.622 0.2516 0.8599 -0.4442 Baa -0.0036 -1.924 -0.687 -0.642 -0.1279 -0.0871 0.9879 14 H(1) Bbb -0.0027 -1.416 -0.505 -0.472 0.9791 0.1479 0.1398 Bcc 0.0063 3.340 1.192 1.114 -0.1583 0.9852 0.0664 Baa -0.0087 -4.638 -1.655 -1.547 -0.6881 0.1225 0.7152 15 H(1) Bbb -0.0052 -2.775 -0.990 -0.925 0.6771 -0.2460 0.6935 Bcc 0.0139 7.412 2.645 2.473 0.2609 0.9615 0.0863 Baa -0.0020 0.146 0.052 0.049 0.2987 0.4731 0.8289 16 O(17) Bbb -0.0015 0.107 0.038 0.036 0.3977 0.7278 -0.5587 Bcc 0.0035 -0.254 -0.090 -0.085 0.8675 -0.4965 -0.0292 Baa -0.0013 0.095 0.034 0.032 0.2853 0.9424 -0.1748 17 O(17) Bbb -0.0011 0.080 0.028 0.027 0.1062 0.1502 0.9829 Bcc 0.0024 -0.175 -0.062 -0.058 0.9525 -0.2990 -0.0573 Baa -0.0009 -0.467 -0.167 -0.156 0.2517 0.8754 0.4127 18 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.1042 -0.4484 0.8877 Bcc 0.0017 0.902 0.322 0.301 0.9622 -0.1805 -0.2041 Baa -0.8578 62.069 22.148 20.704 0.4217 -0.0952 0.9017 19 O(17) Bbb -0.7588 54.904 19.591 18.314 -0.3780 0.8855 0.2703 Bcc 1.6166 -116.973 -41.739 -39.018 0.8242 0.4548 -0.3375 Baa -1.5332 110.945 39.588 37.007 0.5394 -0.4528 0.7100 20 O(17) Bbb -1.4954 108.207 38.611 36.094 -0.1786 0.7625 0.6219 Bcc 3.0287 -219.152 -78.199 -73.101 0.8229 0.4622 -0.3304 --------------------------------------------------------------------------------- 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 0.001163499 -0.002229545 -0.003216569 2 6 -0.000260430 -0.000813012 0.000156829 3 1 0.001742519 -0.001823095 0.002442763 4 1 -0.003457388 -0.001789739 0.000384163 5 6 0.000456334 -0.002415381 -0.004842487 6 1 -0.002352461 0.001263740 -0.002303558 7 6 0.000417240 0.000574799 -0.000556926 8 1 0.001033421 -0.000881544 -0.003562349 9 1 -0.000705679 0.003753696 -0.000648254 10 6 -0.002993640 0.004956750 0.001699971 11 1 -0.000676890 -0.000488351 0.002854462 12 6 0.001160567 0.000325030 0.000120543 13 1 0.001902505 0.000738797 -0.003338190 14 1 -0.001031634 0.003758442 0.001090228 15 1 0.003110089 -0.000520079 0.002268276 16 8 0.012842067 0.007260424 0.005107671 17 8 -0.016586498 0.002317338 -0.007831508 18 1 -0.000350366 -0.005531470 0.010476576 19 8 -0.006833547 0.000504929 -0.015772993 20 8 0.011420292 -0.008961730 0.015471351 ------------------------------------------------------------------- Cartesian Forces: Max 0.016586498 RMS 0.005295760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021163632 RMS 0.003924177 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00360 0.00417 0.00459 0.00550 Eigenvalues --- 0.00608 0.01130 0.03143 0.03884 0.03918 Eigenvalues --- 0.04674 0.04733 0.05041 0.05524 0.05638 Eigenvalues --- 0.05718 0.05782 0.07732 0.07906 0.08976 Eigenvalues --- 0.12664 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16619 0.17142 Eigenvalues --- 0.19159 0.19805 0.22010 0.25000 0.25000 Eigenvalues --- 0.28766 0.29362 0.29759 0.30061 0.33861 Eigenvalues --- 0.33922 0.34083 0.34108 0.34125 0.34156 Eigenvalues --- 0.34301 0.34323 0.34346 0.34352 0.34482 Eigenvalues --- 0.37434 0.39245 0.52504 0.61491 RFO step: Lambda=-3.80928172D-03 EMin= 2.73454338D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04602630 RMS(Int)= 0.00103599 Iteration 2 RMS(Cart)= 0.00099497 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07120 -0.00402 0.00000 -0.01165 -0.01165 2.05955 R2 2.06826 -0.00342 0.00000 -0.00985 -0.00985 2.05840 R3 2.06788 -0.00388 0.00000 -0.01119 -0.01119 2.05670 R4 2.88447 -0.00661 0.00000 -0.02194 -0.02194 2.86252 R5 2.07566 -0.00350 0.00000 -0.01022 -0.01022 2.06544 R6 2.90495 -0.00772 0.00000 -0.02648 -0.02648 2.87847 R7 2.72592 -0.00960 0.00000 -0.02423 -0.02423 2.70169 R8 2.07462 -0.00379 0.00000 -0.01105 -0.01105 2.06357 R9 2.07148 -0.00386 0.00000 -0.01118 -0.01118 2.06030 R10 2.89254 -0.00729 0.00000 -0.02449 -0.02449 2.86804 R11 2.06525 -0.00293 0.00000 -0.00840 -0.00840 2.05685 R12 2.87842 -0.00669 0.00000 -0.02196 -0.02196 2.85645 R13 2.80050 -0.00945 0.00000 -0.02720 -0.02720 2.77330 R14 2.07190 -0.00386 0.00000 -0.01120 -0.01120 2.06070 R15 2.07067 -0.00402 0.00000 -0.01164 -0.01164 2.05904 R16 2.06741 -0.00385 0.00000 -0.01107 -0.01107 2.05633 R17 2.75196 -0.01741 0.00000 -0.04604 -0.04604 2.70593 R18 1.84120 -0.01183 0.00000 -0.02237 -0.02237 1.81883 R19 2.49780 -0.02116 0.00000 -0.03421 -0.03421 2.46359 A1 1.88369 0.00070 0.00000 0.00292 0.00289 1.88659 A2 1.88478 0.00067 0.00000 0.00564 0.00564 1.89042 A3 1.92412 -0.00068 0.00000 -0.00406 -0.00407 1.92005 A4 1.90072 0.00064 0.00000 0.00375 0.00374 1.90446 A5 1.94878 -0.00097 0.00000 -0.00671 -0.00673 1.94205 A6 1.92020 -0.00028 0.00000 -0.00097 -0.00097 1.91922 A7 1.91243 0.00070 0.00000 0.00550 0.00554 1.91796 A8 2.02241 -0.00185 0.00000 -0.01241 -0.01244 2.00997 A9 1.95850 -0.00031 0.00000 -0.00564 -0.00569 1.95281 A10 1.87839 0.00053 0.00000 0.00557 0.00558 1.88397 A11 1.87102 0.00002 0.00000 0.00699 0.00698 1.87800 A12 1.81273 0.00105 0.00000 0.00145 0.00136 1.81409 A13 1.89523 0.00103 0.00000 0.00219 0.00209 1.89732 A14 1.87923 0.00097 0.00000 0.00666 0.00667 1.88590 A15 2.03820 -0.00297 0.00000 -0.01513 -0.01515 2.02305 A16 1.86315 -0.00025 0.00000 0.00557 0.00555 1.86870 A17 1.89709 0.00049 0.00000 -0.00278 -0.00283 1.89425 A18 1.88355 0.00091 0.00000 0.00533 0.00537 1.88891 A19 1.95498 0.00001 0.00000 -0.00177 -0.00176 1.95322 A20 1.98102 -0.00049 0.00000 -0.00398 -0.00398 1.97704 A21 1.84769 -0.00027 0.00000 -0.00298 -0.00298 1.84471 A22 1.93586 0.00025 0.00000 0.00293 0.00292 1.93877 A23 1.84266 0.00012 0.00000 0.00427 0.00426 1.84692 A24 1.89298 0.00041 0.00000 0.00202 0.00201 1.89498 A25 1.93719 -0.00072 0.00000 -0.00460 -0.00461 1.93258 A26 1.91447 -0.00043 0.00000 -0.00260 -0.00260 1.91187 A27 1.92431 -0.00051 0.00000 -0.00295 -0.00296 1.92136 A28 1.89363 0.00055 0.00000 0.00304 0.00304 1.89667 A29 1.90046 0.00064 0.00000 0.00389 0.00388 1.90434 A30 1.89294 0.00052 0.00000 0.00355 0.00354 1.89648 A31 1.88161 -0.00271 0.00000 -0.01066 -0.01066 1.87095 A32 1.75494 -0.00079 0.00000 -0.00479 -0.00479 1.75014 A33 1.95720 -0.00370 0.00000 -0.01458 -0.01458 1.94262 D1 -1.10890 -0.00004 0.00000 -0.00266 -0.00265 -1.11155 D2 1.02004 -0.00012 0.00000 0.00013 0.00011 1.02015 D3 3.09800 -0.00033 0.00000 -0.01149 -0.01146 3.08655 D4 3.08053 0.00016 0.00000 0.00079 0.00078 3.08131 D5 -1.07372 0.00009 0.00000 0.00357 0.00354 -1.07018 D6 1.00425 -0.00012 0.00000 -0.00804 -0.00802 0.99622 D7 0.96795 0.00019 0.00000 0.00117 0.00117 0.96912 D8 3.09688 0.00011 0.00000 0.00396 0.00393 3.10081 D9 -1.10834 -0.00010 0.00000 -0.00766 -0.00764 -1.11597 D10 -1.10097 0.00003 0.00000 -0.02373 -0.02372 -1.12469 D11 -3.11215 -0.00071 0.00000 -0.03485 -0.03486 3.13618 D12 1.05045 -0.00064 0.00000 -0.03675 -0.03674 1.01371 D13 1.04595 0.00008 0.00000 -0.02077 -0.02077 1.02518 D14 -0.96523 -0.00066 0.00000 -0.03188 -0.03191 -0.99713 D15 -3.08582 -0.00060 0.00000 -0.03379 -0.03379 -3.11960 D16 3.02607 0.00079 0.00000 -0.00998 -0.00997 3.01610 D17 1.01490 0.00005 0.00000 -0.02110 -0.02111 0.99379 D18 -1.10569 0.00012 0.00000 -0.02300 -0.02299 -1.12868 D19 1.19365 0.00068 0.00000 -0.00030 -0.00029 1.19336 D20 -0.90682 0.00000 0.00000 -0.00829 -0.00828 -0.91510 D21 -2.89223 -0.00108 0.00000 -0.01803 -0.01804 -2.91028 D22 0.57644 0.00015 0.00000 0.00767 0.00764 0.58409 D23 2.78542 0.00010 0.00000 0.00690 0.00688 2.79230 D24 -1.42340 0.00015 0.00000 0.00519 0.00517 -1.41823 D25 2.72690 -0.00025 0.00000 -0.00281 -0.00279 2.72411 D26 -1.34730 -0.00030 0.00000 -0.00358 -0.00356 -1.35087 D27 0.72706 -0.00025 0.00000 -0.00529 -0.00527 0.72179 D28 -1.54188 0.00019 0.00000 0.00510 0.00510 -1.53678 D29 0.66710 0.00015 0.00000 0.00434 0.00434 0.67143 D30 2.74146 0.00020 0.00000 0.00262 0.00263 2.74409 D31 0.92080 -0.00008 0.00000 -0.00098 -0.00098 0.91981 D32 -1.17157 -0.00003 0.00000 -0.00017 -0.00017 -1.17174 D33 3.02817 -0.00008 0.00000 -0.00109 -0.00109 3.02708 D34 3.13981 -0.00025 0.00000 -0.00416 -0.00416 3.13565 D35 1.04744 -0.00020 0.00000 -0.00334 -0.00335 1.04409 D36 -1.03600 -0.00026 0.00000 -0.00427 -0.00427 -1.04027 D37 -1.12738 0.00028 0.00000 0.00378 0.00379 -1.12359 D38 3.06344 0.00033 0.00000 0.00460 0.00460 3.06804 D39 0.98000 0.00027 0.00000 0.00367 0.00368 0.98368 D40 2.84112 0.00015 0.00000 0.00145 0.00145 2.84257 D41 0.76541 0.00021 0.00000 0.00285 0.00285 0.76827 D42 -1.31035 -0.00036 0.00000 -0.00388 -0.00388 -1.31423 D43 -2.06761 0.00108 0.00000 0.11579 0.11579 -1.95182 Item Value Threshold Converged? Maximum Force 0.021164 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.148960 0.001800 NO RMS Displacement 0.046027 0.001200 NO Predicted change in Energy=-1.963484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.818297 1.911142 1.432764 2 6 0 1.231160 1.466835 0.527253 3 1 0 0.606189 1.767850 -0.312562 4 1 0 2.236253 1.858212 0.381887 5 6 0 1.278140 -0.040975 0.664618 6 1 0 1.958267 -0.319677 1.473544 7 6 0 -0.064756 -0.709360 0.929364 8 1 0 -0.436336 -0.376299 1.900679 9 1 0 0.101355 -1.784459 1.001785 10 6 0 -1.143667 -0.464646 -0.109622 11 1 0 -0.729044 -0.372338 -1.111751 12 6 0 -2.252593 -1.491166 -0.072399 13 1 0 -2.659613 -1.583282 0.935066 14 1 0 -1.862379 -2.460573 -0.380944 15 1 0 -3.050630 -1.204070 -0.754174 16 8 0 1.746622 -0.670672 -0.530360 17 8 0 3.129762 -0.329314 -0.674505 18 1 0 3.086951 0.235896 -1.452371 19 8 0 -1.712430 0.849762 0.210687 20 8 0 -2.385714 1.332554 -0.795879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089869 0.000000 3 H 1.763997 1.089260 0.000000 4 H 1.765714 1.088357 1.774129 0.000000 5 C 2.147618 1.514783 2.162925 2.145887 0.000000 6 H 2.505543 2.148436 3.062035 2.451977 1.092982 7 C 2.810733 2.564549 2.851160 3.490960 1.523220 8 H 2.650553 2.839715 3.253101 3.800329 2.140027 9 H 3.789091 3.474557 3.821160 4.267449 2.130315 10 C 3.445668 3.126664 2.843804 4.130510 2.577614 11 H 3.752746 3.148220 2.646121 3.999912 2.700755 12 C 4.824062 4.609325 4.341831 5.619115 3.887457 13 H 4.955256 4.960609 4.842740 6.009942 4.237659 14 H 5.439435 5.081273 4.896740 6.002717 4.100063 15 H 5.427323 5.206679 4.732827 6.214446 4.701490 16 O 3.373634 2.439914 2.700817 2.732616 1.429674 17 O 3.847480 2.876642 3.301139 2.588358 2.303236 18 H 4.034507 2.979611 3.130531 2.592315 2.798231 19 O 3.004094 3.024188 2.548072 4.079017 3.153248 20 O 3.945542 3.853633 3.061791 4.798545 4.176537 6 7 8 9 10 6 H 0.000000 7 C 2.130870 0.000000 8 H 2.433058 1.091996 0.000000 9 H 2.411693 1.090264 1.755003 0.000000 10 C 3.485603 1.517704 2.132940 2.127725 0.000000 11 H 3.729365 2.172789 3.026620 2.674076 1.088437 12 C 4.636126 2.530094 2.904265 2.604028 1.511570 13 H 4.817829 2.738075 2.707800 2.769091 2.154254 14 H 4.756038 2.831095 3.403469 2.495059 2.138665 15 H 5.552830 3.463304 3.816803 3.654484 2.144458 16 O 2.045390 2.326667 3.280535 2.508962 2.928009 17 O 2.446755 3.594687 4.398958 3.754816 4.312726 18 H 3.184897 4.061949 4.902171 4.361021 4.493536 19 O 4.054185 2.379535 2.446981 3.294658 1.467568 20 O 5.172071 3.540158 3.740545 4.374115 2.289882 11 12 13 14 15 11 H 0.000000 12 C 2.157134 0.000000 13 H 3.063159 1.090475 0.000000 14 H 2.485810 1.089595 1.771186 0.000000 15 H 2.491867 1.088165 1.774888 1.769192 0.000000 16 O 2.560457 4.108121 4.732360 4.031248 4.832000 17 O 3.883738 5.539149 6.138405 5.435984 6.242499 18 H 3.879148 5.779083 6.483229 5.737140 6.342782 19 O 2.051687 2.419061 2.709536 3.366130 2.634381 20 O 2.398122 2.917968 3.401954 3.851476 2.622654 16 17 18 19 20 16 O 0.000000 17 O 1.431915 0.000000 18 H 1.862379 0.962481 0.000000 19 O 3.850443 5.061681 5.116312 0.000000 20 O 4.599959 5.761686 5.619939 1.303677 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.796059 1.899607 1.455610 2 6 0 1.214149 1.469695 0.545560 3 1 0 0.590546 1.779087 -0.292225 4 1 0 2.217796 1.867897 0.408993 5 6 0 1.268063 -0.039601 0.662548 6 1 0 1.946817 -0.325993 1.469940 7 6 0 -0.072423 -0.718050 0.913550 8 1 0 -0.448907 -0.400068 1.888025 9 1 0 0.098715 -1.793216 0.971901 10 6 0 -1.149011 -0.464445 -0.125714 11 1 0 -0.731467 -0.356473 -1.125061 12 6 0 -2.253006 -1.496753 -0.106283 13 1 0 -2.662966 -1.604569 0.898429 14 1 0 -1.857003 -2.459958 -0.426650 15 1 0 -3.050137 -1.204274 -0.786828 16 8 0 1.743657 -0.650669 -0.539272 17 8 0 3.125585 -0.300661 -0.673999 18 1 0 3.082626 0.274884 -1.444241 19 8 0 -1.725293 0.842696 0.210499 20 8 0 -2.397538 1.335884 -0.791711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6778871 0.9101782 0.7993491 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.4228305446 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 = 498.4107357534 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007469 0.001156 -0.000450 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864448702 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000085100 0.000320304 -0.000328285 2 6 0.000399041 0.000950296 0.000546765 3 1 0.000391065 0.000168985 0.000054129 4 1 -0.000143696 0.000466678 0.000232666 5 6 -0.001779717 -0.002786624 -0.001972631 6 1 0.000313734 0.000266425 0.000046279 7 6 0.000371155 -0.000340533 0.001204514 8 1 -0.000244778 -0.000436100 0.000100718 9 1 0.000067817 0.000086732 0.000129608 10 6 -0.000738757 0.002264088 0.002453926 11 1 0.000105159 -0.000129062 -0.000122918 12 6 -0.000226132 -0.000414403 -0.000586313 13 1 -0.000010671 -0.000059216 0.000029251 14 1 -0.000178971 0.000022784 0.000038293 15 1 -0.000188908 -0.000274774 0.000024583 16 8 0.006166613 0.001595606 0.003558139 17 8 -0.005522175 -0.001127685 -0.003468119 18 1 0.002489631 0.000152011 0.000361474 19 8 -0.002704514 -0.000981840 -0.005968502 20 8 0.001349003 0.000256327 0.003666423 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166613 RMS 0.001798645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451495 RMS 0.001191438 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-1.96D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2844D-01 Trust test= 9.47D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00361 0.00416 0.00459 0.00563 Eigenvalues --- 0.00608 0.01129 0.03244 0.03933 0.03983 Eigenvalues --- 0.04745 0.04825 0.05080 0.05582 0.05679 Eigenvalues --- 0.05746 0.05812 0.07707 0.07811 0.08818 Eigenvalues --- 0.12537 0.15690 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.16564 0.16960 Eigenvalues --- 0.19115 0.19717 0.22195 0.23993 0.25058 Eigenvalues --- 0.28967 0.29532 0.29887 0.31205 0.33869 Eigenvalues --- 0.33941 0.34087 0.34113 0.34141 0.34194 Eigenvalues --- 0.34303 0.34317 0.34342 0.34464 0.35714 Eigenvalues --- 0.37007 0.40536 0.52403 0.58550 RFO step: Lambda=-6.87528788D-04 EMin= 2.73429892D-03 Quartic linear search produced a step of -0.04023. Iteration 1 RMS(Cart)= 0.04401546 RMS(Int)= 0.00061458 Iteration 2 RMS(Cart)= 0.00096657 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 -0.00017 0.00047 -0.00299 -0.00252 2.05703 R2 2.05840 -0.00022 0.00040 -0.00273 -0.00233 2.05607 R3 2.05670 0.00000 0.00045 -0.00239 -0.00194 2.05475 R4 2.86252 0.00183 0.00088 0.00115 0.00204 2.86456 R5 2.06544 0.00016 0.00041 -0.00174 -0.00133 2.06411 R6 2.87847 0.00229 0.00107 0.00190 0.00297 2.88143 R7 2.70169 0.00038 0.00097 -0.00429 -0.00331 2.69838 R8 2.06357 0.00004 0.00044 -0.00226 -0.00182 2.06176 R9 2.06030 -0.00007 0.00045 -0.00259 -0.00214 2.05816 R10 2.86804 0.00227 0.00099 0.00213 0.00312 2.87116 R11 2.05685 0.00014 0.00034 -0.00141 -0.00107 2.05578 R12 2.85645 0.00092 0.00088 -0.00178 -0.00090 2.85555 R13 2.77330 -0.00063 0.00109 -0.00759 -0.00650 2.76681 R14 2.06070 0.00004 0.00045 -0.00231 -0.00186 2.05884 R15 2.05904 -0.00010 0.00047 -0.00277 -0.00230 2.05674 R16 2.05633 0.00005 0.00045 -0.00224 -0.00179 2.05454 R17 2.70593 -0.00285 0.00185 -0.01717 -0.01532 2.69061 R18 1.81883 -0.00031 0.00090 -0.00537 -0.00447 1.81435 R19 2.46359 -0.00343 0.00138 -0.01268 -0.01130 2.45229 A1 1.88659 -0.00028 -0.00012 -0.00063 -0.00075 1.88584 A2 1.89042 -0.00053 -0.00023 -0.00218 -0.00241 1.88801 A3 1.92005 0.00047 0.00016 0.00204 0.00221 1.92226 A4 1.90446 -0.00038 -0.00015 -0.00163 -0.00178 1.90268 A5 1.94205 0.00017 0.00027 -0.00033 -0.00006 1.94199 A6 1.91922 0.00051 0.00004 0.00260 0.00264 1.92186 A7 1.91796 -0.00039 -0.00022 -0.00667 -0.00689 1.91107 A8 2.00997 0.00049 0.00050 0.00271 0.00318 2.01315 A9 1.95281 -0.00009 0.00023 0.00249 0.00267 1.95548 A10 1.88397 -0.00025 -0.00022 -0.00282 -0.00303 1.88093 A11 1.87800 -0.00020 -0.00028 -0.00372 -0.00399 1.87401 A12 1.81409 0.00043 -0.00005 0.00814 0.00806 1.82215 A13 1.89732 -0.00006 -0.00008 0.00556 0.00547 1.90279 A14 1.88590 -0.00100 -0.00027 -0.00621 -0.00646 1.87944 A15 2.02305 0.00204 0.00061 0.00700 0.00760 2.03065 A16 1.86870 0.00015 -0.00022 -0.00317 -0.00339 1.86531 A17 1.89425 -0.00085 0.00011 -0.00177 -0.00170 1.89255 A18 1.88891 -0.00040 -0.00022 -0.00223 -0.00244 1.88648 A19 1.95322 -0.00023 0.00007 -0.00361 -0.00356 1.94965 A20 1.97704 -0.00035 0.00016 -0.00210 -0.00196 1.97508 A21 1.84471 0.00129 0.00012 0.01018 0.01031 1.85502 A22 1.93877 0.00009 -0.00012 -0.00423 -0.00437 1.93441 A23 1.84692 -0.00010 -0.00017 0.00185 0.00169 1.84861 A24 1.89498 -0.00065 -0.00008 -0.00094 -0.00102 1.89396 A25 1.93258 -0.00006 0.00019 -0.00150 -0.00131 1.93127 A26 1.91187 0.00014 0.00010 0.00010 0.00021 1.91207 A27 1.92136 0.00045 0.00012 0.00234 0.00246 1.92381 A28 1.89667 -0.00010 -0.00012 -0.00052 -0.00064 1.89603 A29 1.90434 -0.00017 -0.00016 0.00010 -0.00006 1.90429 A30 1.89648 -0.00026 -0.00014 -0.00055 -0.00069 1.89579 A31 1.87095 0.00645 0.00043 0.02236 0.02279 1.89374 A32 1.75014 0.00455 0.00019 0.02608 0.02628 1.77642 A33 1.94262 0.00464 0.00059 0.01459 0.01517 1.95780 D1 -1.11155 -0.00018 0.00011 -0.02445 -0.02434 -1.13589 D2 1.02015 -0.00046 0.00000 -0.03142 -0.03143 0.98872 D3 3.08655 0.00039 0.00046 -0.01694 -0.01648 3.07007 D4 3.08131 -0.00025 -0.00003 -0.02478 -0.02481 3.05650 D5 -1.07018 -0.00053 -0.00014 -0.03176 -0.03190 -1.10208 D6 0.99622 0.00032 0.00032 -0.01728 -0.01695 0.97927 D7 0.96912 -0.00022 -0.00005 -0.02426 -0.02430 0.94481 D8 3.10081 -0.00050 -0.00016 -0.03123 -0.03139 3.06942 D9 -1.11597 0.00035 0.00031 -0.01675 -0.01644 -1.13241 D10 -1.12469 -0.00002 0.00095 -0.02956 -0.02861 -1.15331 D11 3.13618 0.00036 0.00140 -0.02543 -0.02402 3.11216 D12 1.01371 0.00026 0.00148 -0.02250 -0.02100 0.99271 D13 1.02518 -0.00039 0.00084 -0.03856 -0.03773 0.98744 D14 -0.99713 -0.00001 0.00128 -0.03442 -0.03314 -1.03027 D15 -3.11960 -0.00011 0.00136 -0.03150 -0.03012 3.13346 D16 3.01610 -0.00052 0.00040 -0.04015 -0.03977 2.97633 D17 0.99379 -0.00013 0.00085 -0.03601 -0.03518 0.95861 D18 -1.12868 -0.00023 0.00092 -0.03309 -0.03216 -1.16084 D19 1.19336 -0.00055 0.00001 -0.01272 -0.01272 1.18064 D20 -0.91510 0.00012 0.00033 -0.00354 -0.00321 -0.91830 D21 -2.91028 0.00028 0.00073 -0.00255 -0.00181 -2.91209 D22 0.58409 -0.00021 -0.00031 -0.04188 -0.04219 0.54190 D23 2.79230 -0.00056 -0.00028 -0.05237 -0.05264 2.73966 D24 -1.41823 -0.00072 -0.00021 -0.04812 -0.04832 -1.46655 D25 2.72411 0.00049 0.00011 -0.03097 -0.03087 2.69324 D26 -1.35087 0.00013 0.00014 -0.04146 -0.04132 -1.39219 D27 0.72179 -0.00002 0.00021 -0.03721 -0.03700 0.68479 D28 -1.53678 0.00001 -0.00021 -0.03683 -0.03704 -1.57382 D29 0.67143 -0.00035 -0.00017 -0.04733 -0.04750 0.62393 D30 2.74409 -0.00050 -0.00011 -0.04308 -0.04318 2.70092 D31 0.91981 0.00045 0.00004 0.00565 0.00569 0.92550 D32 -1.17174 0.00053 0.00001 0.00717 0.00717 -1.16457 D33 3.02708 0.00050 0.00004 0.00634 0.00638 3.03346 D34 3.13565 -0.00007 0.00017 -0.00443 -0.00426 3.13138 D35 1.04409 0.00001 0.00013 -0.00292 -0.00278 1.04131 D36 -1.04027 -0.00002 0.00017 -0.00374 -0.00357 -1.04384 D37 -1.12359 -0.00052 -0.00015 -0.00512 -0.00527 -1.12886 D38 3.06804 -0.00044 -0.00018 -0.00361 -0.00379 3.06425 D39 0.98368 -0.00048 -0.00015 -0.00443 -0.00458 0.97910 D40 2.84257 0.00013 -0.00006 0.00221 0.00216 2.84473 D41 0.76827 -0.00018 -0.00011 0.00058 0.00045 0.76872 D42 -1.31423 0.00010 0.00016 0.00502 0.00519 -1.30904 D43 -1.95182 -0.00001 -0.00466 0.02944 0.02478 -1.92704 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.147965 0.001800 NO RMS Displacement 0.043957 0.001200 NO Predicted change in Energy=-3.564829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.804364 1.933096 1.382444 2 6 0 1.245612 1.470214 0.501566 3 1 0 0.654397 1.761347 -0.364173 4 1 0 2.255966 1.855154 0.386286 5 6 0 1.277239 -0.036556 0.664291 6 1 0 1.946300 -0.300479 1.486347 7 6 0 -0.072603 -0.692411 0.934032 8 1 0 -0.437144 -0.367586 1.909714 9 1 0 0.089002 -1.767537 0.998818 10 6 0 -1.162288 -0.440324 -0.094305 11 1 0 -0.750727 -0.309136 -1.092738 12 6 0 -2.238760 -1.500797 -0.091813 13 1 0 -2.641644 -1.637053 0.911239 14 1 0 -1.819168 -2.446569 -0.429490 15 1 0 -3.045430 -1.219145 -0.764120 16 8 0 1.762672 -0.692020 -0.507749 17 8 0 3.140936 -0.371942 -0.666409 18 1 0 3.123108 0.191658 -1.443491 19 8 0 -1.772524 0.842489 0.260211 20 8 0 -2.463476 1.343016 -0.717579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088534 0.000000 3 H 1.761437 1.088025 0.000000 4 H 1.762259 1.087329 1.771161 0.000000 5 C 2.149158 1.515861 2.162898 2.147966 0.000000 6 H 2.510711 2.143854 3.056888 2.439833 1.092278 7 C 2.804181 2.569371 2.869634 3.494618 1.524789 8 H 2.666925 2.862177 3.300663 3.809757 2.144707 9 H 3.788614 3.473908 3.824976 4.265539 2.126056 10 C 3.417840 3.131006 2.867146 4.145437 2.586463 11 H 3.684079 3.113400 2.606162 3.988968 2.697054 12 C 4.819301 4.617343 4.368767 5.629703 3.883034 13 H 4.984272 4.993366 4.903028 6.038019 4.240309 14 H 5.417332 5.059736 4.881532 5.981390 4.073360 15 H 5.418973 5.219929 4.767810 6.235346 4.703652 16 O 3.373783 2.441582 2.695904 2.744218 1.427920 17 O 3.869182 2.889629 3.290159 2.617497 2.314436 18 H 4.049085 2.990475 3.118234 2.620541 2.811060 19 O 3.014827 3.092157 2.669101 4.155733 3.199540 20 O 3.929003 3.906383 3.165600 4.873801 4.219684 6 7 8 9 10 6 H 0.000000 7 C 2.129467 0.000000 8 H 2.421682 1.091034 0.000000 9 H 2.416505 1.089132 1.751121 0.000000 10 C 3.490176 1.519355 2.132420 2.126532 0.000000 11 H 3.731716 2.171301 3.019349 2.684526 1.087870 12 C 4.630991 2.529443 2.921661 2.584396 1.511093 13 H 4.813149 2.737305 2.732823 2.735164 2.152156 14 H 4.738658 2.826084 3.421116 2.478358 2.137489 15 H 5.552108 3.463938 3.831148 3.637766 2.145096 16 O 2.040450 2.333874 3.284596 2.495526 2.964739 17 O 2.463051 3.604296 4.408977 3.746328 4.341626 18 H 3.195469 4.080045 4.922614 4.359945 4.536994 19 O 4.079146 2.387401 2.443027 3.289841 1.464131 20 O 5.196584 3.547824 3.732941 4.374552 2.293875 11 12 13 14 15 11 H 0.000000 12 C 2.153172 0.000000 13 H 3.058571 1.089493 0.000000 14 H 2.479936 1.088378 1.768993 0.000000 15 H 2.490335 1.087217 1.773279 1.766993 0.000000 16 O 2.608828 4.103484 4.722776 3.989254 4.843700 17 O 3.915449 5.526808 6.125987 5.381714 6.244872 18 H 3.921787 5.782825 6.490093 5.693376 6.364178 19 O 2.049580 2.415013 2.706905 3.360917 2.630566 20 O 2.409120 2.920506 3.400824 3.854748 2.627833 16 17 18 19 20 16 O 0.000000 17 O 1.423810 0.000000 18 H 1.872775 0.960115 0.000000 19 O 3.929642 5.145441 5.224307 0.000000 20 O 4.695287 5.861155 5.749999 1.297696 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.757790 1.974886 1.341598 2 6 0 1.215760 1.507636 0.471628 3 1 0 0.627242 1.774951 -0.403579 4 1 0 2.219758 1.909832 0.359775 5 6 0 1.274069 0.004257 0.656791 6 1 0 1.940311 -0.235023 1.488619 7 6 0 -0.065704 -0.672928 0.924019 8 1 0 -0.445277 -0.340870 1.891499 9 1 0 0.115384 -1.743760 1.006071 10 6 0 -1.150347 -0.456408 -0.117666 11 1 0 -0.732086 -0.332026 -1.114184 12 6 0 -2.206764 -1.536831 -0.109236 13 1 0 -2.616297 -1.666049 0.892053 14 1 0 -1.766439 -2.479340 -0.429172 15 1 0 -3.012303 -1.280242 -0.792836 16 8 0 1.782513 -0.658923 -0.501066 17 8 0 3.155957 -0.315269 -0.652031 18 1 0 3.134780 0.236530 -1.437454 19 8 0 -1.787737 0.819699 0.212433 20 8 0 -2.478851 1.292838 -0.778786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7049275 0.8941048 0.7834487 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.1051888371 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 = 497.0931024581 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.012001 0.000110 -0.006688 Ang= 1.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.864710395 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000290829 0.000398443 0.000490576 2 6 -0.000274589 -0.000110191 0.000477386 3 1 -0.000688687 0.000340728 -0.000918335 4 1 0.000591326 0.000444305 -0.000202803 5 6 0.000509270 -0.000318305 0.000248749 6 1 0.000440472 -0.000038701 0.000893714 7 6 0.000498366 0.000115581 -0.000552518 8 1 0.000203682 0.000316816 0.000566807 9 1 0.000065684 -0.000708899 0.000211024 10 6 -0.000094690 0.000603830 -0.000061429 11 1 0.000281403 0.000160530 -0.000842308 12 6 -0.000248570 -0.000455827 -0.000301033 13 1 -0.000364007 -0.000181616 0.000651498 14 1 0.000169637 -0.000644802 -0.000196122 15 1 -0.000592917 0.000086627 -0.000357875 16 8 0.000165183 -0.000531693 -0.000807610 17 8 -0.000770908 -0.001445112 0.002101426 18 1 -0.000344328 0.001416097 -0.001612586 19 8 0.001329960 0.000032418 0.001154367 20 8 -0.000585458 0.000519772 -0.000942927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101426 RMS 0.000662336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143127 RMS 0.000561635 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-04 DEPred=-3.56D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5812D-01 Trust test= 7.34D-01 RLast= 1.86D-01 DXMaxT set to 5.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00388 0.00422 0.00459 0.00548 Eigenvalues --- 0.00609 0.01123 0.03241 0.03956 0.04054 Eigenvalues --- 0.04735 0.04979 0.05032 0.05571 0.05676 Eigenvalues --- 0.05722 0.05804 0.07694 0.07798 0.08917 Eigenvalues --- 0.12672 0.15099 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16045 0.16894 0.17504 Eigenvalues --- 0.19280 0.19652 0.21838 0.24857 0.25625 Eigenvalues --- 0.29311 0.29768 0.30140 0.30676 0.33896 Eigenvalues --- 0.33939 0.34089 0.34115 0.34143 0.34206 Eigenvalues --- 0.34306 0.34340 0.34441 0.34776 0.36394 Eigenvalues --- 0.36970 0.40426 0.54012 0.59385 RFO step: Lambda=-1.09065656D-04 EMin= 2.65869181D-03 Quartic linear search produced a step of -0.19319. Iteration 1 RMS(Cart)= 0.02036079 RMS(Int)= 0.00027729 Iteration 2 RMS(Cart)= 0.00027894 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00068 0.00049 0.00086 0.00135 2.05838 R2 2.05607 0.00120 0.00045 0.00207 0.00252 2.05859 R3 2.05475 0.00073 0.00038 0.00115 0.00152 2.05628 R4 2.86456 0.00110 -0.00039 0.00392 0.00353 2.86809 R5 2.06411 0.00095 0.00026 0.00189 0.00215 2.06626 R6 2.88143 -0.00064 -0.00057 -0.00035 -0.00093 2.88051 R7 2.69838 0.00020 0.00064 -0.00044 0.00020 2.69858 R8 2.06176 0.00053 0.00035 0.00075 0.00111 2.06286 R9 2.05816 0.00072 0.00041 0.00108 0.00149 2.05965 R10 2.87116 0.00070 -0.00060 0.00332 0.00272 2.87388 R11 2.05578 0.00090 0.00021 0.00180 0.00201 2.05778 R12 2.85555 0.00158 0.00017 0.00413 0.00430 2.85985 R13 2.76681 0.00023 0.00125 -0.00139 -0.00013 2.76667 R14 2.05884 0.00076 0.00036 0.00126 0.00162 2.06046 R15 2.05674 0.00069 0.00044 0.00094 0.00138 2.05812 R16 2.05454 0.00068 0.00035 0.00110 0.00144 2.05598 R17 2.69061 -0.00114 0.00296 -0.00716 -0.00420 2.68642 R18 1.81435 0.00214 0.00086 0.00196 0.00283 1.81718 R19 2.45229 0.00122 0.00218 -0.00193 0.00025 2.45254 A1 1.88584 -0.00009 0.00015 -0.00119 -0.00104 1.88480 A2 1.88801 -0.00013 0.00047 -0.00100 -0.00053 1.88747 A3 1.92226 0.00013 -0.00043 0.00155 0.00113 1.92338 A4 1.90268 -0.00014 0.00034 -0.00149 -0.00115 1.90153 A5 1.94199 -0.00008 0.00001 -0.00062 -0.00060 1.94139 A6 1.92186 0.00030 -0.00051 0.00263 0.00212 1.92398 A7 1.91107 0.00013 0.00133 0.00011 0.00144 1.91251 A8 2.01315 -0.00088 -0.00061 -0.00453 -0.00514 2.00801 A9 1.95548 0.00051 -0.00052 0.00097 0.00044 1.95592 A10 1.88093 0.00050 0.00059 0.00239 0.00298 1.88391 A11 1.87401 0.00011 0.00077 0.00327 0.00403 1.87805 A12 1.82215 -0.00033 -0.00156 -0.00168 -0.00324 1.81891 A13 1.90279 -0.00004 -0.00106 -0.00261 -0.00367 1.89912 A14 1.87944 0.00067 0.00125 0.00261 0.00386 1.88330 A15 2.03065 -0.00149 -0.00147 -0.00293 -0.00441 2.02624 A16 1.86531 -0.00024 0.00065 -0.00051 0.00014 1.86546 A17 1.89255 0.00069 0.00033 0.00015 0.00047 1.89302 A18 1.88648 0.00048 0.00047 0.00352 0.00399 1.89047 A19 1.94965 0.00006 0.00069 -0.00150 -0.00081 1.94885 A20 1.97508 0.00047 0.00038 0.00198 0.00236 1.97745 A21 1.85502 -0.00097 -0.00199 -0.00105 -0.00305 1.85197 A22 1.93441 -0.00029 0.00084 -0.00135 -0.00050 1.93391 A23 1.84861 -0.00002 -0.00033 -0.00161 -0.00194 1.84667 A24 1.89396 0.00071 0.00020 0.00349 0.00369 1.89765 A25 1.93127 0.00013 0.00025 0.00018 0.00043 1.93170 A26 1.91207 0.00010 -0.00004 0.00067 0.00063 1.91270 A27 1.92381 0.00014 -0.00047 0.00160 0.00112 1.92494 A28 1.89603 -0.00012 0.00012 -0.00088 -0.00076 1.89527 A29 1.90429 -0.00015 0.00001 -0.00090 -0.00089 1.90340 A30 1.89579 -0.00011 0.00013 -0.00072 -0.00059 1.89520 A31 1.89374 -0.00105 -0.00440 0.00481 0.00041 1.89414 A32 1.77642 -0.00051 -0.00508 0.00679 0.00171 1.77813 A33 1.95780 0.00003 -0.00293 0.00561 0.00268 1.96048 D1 -1.13589 0.00010 0.00470 -0.00258 0.00213 -1.13376 D2 0.98872 0.00024 0.00607 -0.00256 0.00351 0.99222 D3 3.07007 -0.00044 0.00318 -0.00734 -0.00416 3.06591 D4 3.05650 0.00018 0.00479 -0.00171 0.00308 3.05958 D5 -1.10208 0.00032 0.00616 -0.00170 0.00446 -1.09762 D6 0.97927 -0.00036 0.00328 -0.00648 -0.00320 0.97607 D7 0.94481 0.00021 0.00470 -0.00120 0.00350 0.94831 D8 3.06942 0.00034 0.00606 -0.00119 0.00488 3.07430 D9 -1.13241 -0.00034 0.00318 -0.00596 -0.00278 -1.13520 D10 -1.15331 0.00003 0.00553 -0.01768 -0.01215 -1.16546 D11 3.11216 -0.00003 0.00464 -0.01712 -0.01248 3.09969 D12 0.99271 -0.00017 0.00406 -0.02175 -0.01768 0.97503 D13 0.98744 -0.00002 0.00729 -0.01880 -0.01152 0.97592 D14 -1.03027 -0.00008 0.00640 -0.01824 -0.01184 -1.04211 D15 3.13346 -0.00022 0.00582 -0.02287 -0.01705 3.11641 D16 2.97633 0.00017 0.00768 -0.01488 -0.00720 2.96913 D17 0.95861 0.00011 0.00680 -0.01431 -0.00752 0.95109 D18 -1.16084 -0.00003 0.00621 -0.01894 -0.01273 -1.17357 D19 1.18064 0.00041 0.00246 -0.00613 -0.00367 1.17697 D20 -0.91830 -0.00013 0.00062 -0.00897 -0.00836 -0.92666 D21 -2.91209 -0.00059 0.00035 -0.01228 -0.01194 -2.92402 D22 0.54190 0.00018 0.00815 0.01025 0.01841 0.56030 D23 2.73966 0.00022 0.01017 0.00880 0.01897 2.75862 D24 -1.46655 0.00073 0.00934 0.01354 0.02287 -1.44368 D25 2.69324 -0.00039 0.00596 0.00479 0.01075 2.70399 D26 -1.39219 -0.00035 0.00798 0.00333 0.01132 -1.38087 D27 0.68479 0.00016 0.00715 0.00807 0.01522 0.70001 D28 -1.57382 -0.00006 0.00716 0.00611 0.01327 -1.56055 D29 0.62393 -0.00002 0.00918 0.00466 0.01384 0.63777 D30 2.70092 0.00049 0.00834 0.00940 0.01774 2.71865 D31 0.92550 -0.00023 -0.00110 -0.00045 -0.00155 0.92396 D32 -1.16457 -0.00022 -0.00139 0.00011 -0.00128 -1.16585 D33 3.03346 -0.00024 -0.00123 -0.00041 -0.00164 3.03183 D34 3.13138 -0.00001 0.00082 -0.00199 -0.00117 3.13021 D35 1.04131 0.00000 0.00054 -0.00144 -0.00090 1.04041 D36 -1.04384 -0.00002 0.00069 -0.00195 -0.00126 -1.04510 D37 -1.12886 0.00022 0.00102 -0.00264 -0.00162 -1.13049 D38 3.06425 0.00023 0.00073 -0.00208 -0.00135 3.06290 D39 0.97910 0.00021 0.00088 -0.00260 -0.00172 0.97738 D40 2.84473 -0.00033 -0.00042 -0.00941 -0.00982 2.83491 D41 0.76872 0.00008 -0.00009 -0.00638 -0.00647 0.76225 D42 -1.30904 0.00006 -0.00100 -0.00572 -0.00673 -1.31577 D43 -1.92704 0.00042 -0.00479 0.06559 0.06080 -1.86624 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.085149 0.001800 NO RMS Displacement 0.020370 0.001200 NO Predicted change in Energy=-7.079058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.784626 1.928238 1.370269 2 6 0 1.232375 1.463003 0.493038 3 1 0 0.637220 1.741044 -0.375977 4 1 0 2.238138 1.861044 0.374541 5 6 0 1.281264 -0.043996 0.666435 6 1 0 1.951086 -0.296174 1.493057 7 6 0 -0.065004 -0.706892 0.934047 8 1 0 -0.427939 -0.384511 1.911789 9 1 0 0.097664 -1.782835 0.995795 10 6 0 -1.154961 -0.446561 -0.094073 11 1 0 -0.742785 -0.323681 -1.094464 12 6 0 -2.246679 -1.494605 -0.087509 13 1 0 -2.649974 -1.624182 0.917190 14 1 0 -1.840266 -2.447350 -0.424064 15 1 0 -3.052144 -1.204591 -0.758939 16 8 0 1.770451 -0.702886 -0.502249 17 8 0 3.141251 -0.365905 -0.670382 18 1 0 3.106582 0.236717 -1.418939 19 8 0 -1.743418 0.847384 0.256493 20 8 0 -2.421655 1.362159 -0.722978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089246 0.000000 3 H 1.762427 1.089359 0.000000 4 H 1.763147 1.088135 1.772178 0.000000 5 C 2.152148 1.517729 2.165129 2.151741 0.000000 6 H 2.514700 2.147391 3.061011 2.446849 1.093417 7 C 2.802869 2.566345 2.863856 3.494540 1.524299 8 H 2.666901 2.860560 3.299458 3.809674 2.142016 9 H 3.792652 3.475025 3.819764 4.271468 2.129072 10 C 3.397935 3.112958 2.842006 4.130104 2.583723 11 H 3.671380 3.100590 2.585290 3.977047 2.697362 12 C 4.798935 4.603075 4.343905 5.620272 3.888326 13 H 4.962000 4.978278 4.878798 6.027845 4.244350 14 H 5.408831 5.056981 4.866507 5.986101 4.087694 15 H 5.391562 5.200058 4.736542 6.218519 4.707132 16 O 3.376536 2.443604 2.696841 2.749769 1.428028 17 O 3.870534 2.888297 3.285738 2.620454 2.313062 18 H 4.004049 2.944840 3.073843 2.570837 2.785564 19 O 2.966437 3.047997 2.620322 4.110259 3.179829 20 O 3.870707 3.852377 3.101723 4.813222 4.197541 6 7 8 9 10 6 H 0.000000 7 C 2.132089 0.000000 8 H 2.417209 1.091619 0.000000 9 H 2.427469 1.089920 1.752317 0.000000 10 C 3.491293 1.520792 2.134454 2.131316 0.000000 11 H 3.735367 2.172808 3.023308 2.684151 1.088931 12 C 4.642807 2.534516 2.921869 2.598570 1.513370 13 H 4.823379 2.742950 2.731933 2.753337 2.155113 14 H 4.762065 2.832880 3.421430 2.492619 2.140489 15 H 5.561386 3.469425 3.832985 3.651677 2.148478 16 O 2.044332 2.330635 3.280528 2.491714 2.964851 17 O 2.470187 3.601463 4.405345 3.747967 4.335444 18 H 3.177871 4.060283 4.896173 4.354666 4.514741 19 O 4.060317 2.385776 2.447050 3.294571 1.464059 20 O 5.175109 3.546901 3.737347 4.380883 2.295975 11 12 13 14 15 11 H 0.000000 12 C 2.155625 0.000000 13 H 3.061932 1.090348 0.000000 14 H 2.482714 1.089111 1.769801 0.000000 15 H 2.494337 1.087980 1.774036 1.767834 0.000000 16 O 2.609764 4.115356 4.733260 4.010803 4.855411 17 O 3.907347 5.535656 6.135302 5.404497 6.250550 18 H 3.903454 5.781659 6.485244 5.715356 6.359471 19 O 2.048840 2.420025 2.714222 3.365680 2.637132 20 O 2.408042 2.931815 3.414749 3.865193 2.643296 16 17 18 19 20 16 O 0.000000 17 O 1.421590 0.000000 18 H 1.873078 0.961610 0.000000 19 O 3.914882 5.117729 5.167445 0.000000 20 O 4.678342 5.825367 5.684399 1.297831 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.729005 1.951820 1.356907 2 6 0 1.194267 1.494298 0.484747 3 1 0 0.602516 1.759889 -0.390465 4 1 0 2.193326 1.911455 0.375672 5 6 0 1.270360 -0.011290 0.660578 6 1 0 1.936684 -0.249636 1.494103 7 6 0 -0.065517 -0.699629 0.915742 8 1 0 -0.444236 -0.383193 1.889432 9 1 0 0.117158 -1.772178 0.980493 10 6 0 -1.150039 -0.461426 -0.123431 11 1 0 -0.730414 -0.331762 -1.119861 12 6 0 -2.221446 -1.530241 -0.126287 13 1 0 -2.632107 -1.666426 0.874547 14 1 0 -1.793505 -2.475376 -0.457572 15 1 0 -3.025644 -1.256500 -0.806016 16 8 0 1.783652 -0.661959 -0.502360 17 8 0 3.149327 -0.298893 -0.657383 18 1 0 3.110507 0.302121 -1.407029 19 8 0 -1.766671 0.821364 0.219623 20 8 0 -2.444937 1.321927 -0.767168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6933803 0.9014175 0.7878962 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.6023982467 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 = 497.5902562414 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006782 0.000675 0.001113 Ang= -0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.864772326 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000051309 0.000071117 0.000082594 2 6 0.000087084 -0.000074310 0.000024734 3 1 -0.000031135 0.000102240 -0.000156900 4 1 0.000245266 0.000161869 0.000036326 5 6 -0.000009522 -0.000055377 0.000142427 6 1 0.000138659 0.000033605 0.000064863 7 6 -0.000377550 0.000285551 -0.000057395 8 1 -0.000050341 0.000038841 0.000218206 9 1 -0.000050371 -0.000152906 -0.000067961 10 6 0.000052178 -0.000063839 -0.000495272 11 1 0.000069442 -0.000151484 -0.000216902 12 6 0.000064261 0.000135671 0.000109227 13 1 -0.000111582 -0.000040972 0.000157914 14 1 0.000130126 -0.000131227 -0.000060821 15 1 -0.000116397 0.000117155 -0.000111387 16 8 -0.000021586 -0.000144725 -0.000116102 17 8 0.000110992 -0.000428372 0.000567563 18 1 -0.000052237 0.000478675 -0.000658765 19 8 0.000402668 -0.000292413 0.001480082 20 8 -0.000428647 0.000110903 -0.000942431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480082 RMS 0.000308995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978946 RMS 0.000199745 Search for a local minimum. Step number 4 out of a maximum of 105 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= -6.19D-05 DEPred=-7.08D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 9.3865D-01 2.7411D-01 Trust test= 8.75D-01 RLast= 9.14D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00278 0.00392 0.00409 0.00459 0.00592 Eigenvalues --- 0.00608 0.01091 0.03376 0.03953 0.04065 Eigenvalues --- 0.04733 0.04960 0.05282 0.05569 0.05669 Eigenvalues --- 0.05727 0.05801 0.07721 0.07799 0.08901 Eigenvalues --- 0.12605 0.15328 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16088 0.16859 0.17336 Eigenvalues --- 0.19205 0.20116 0.22587 0.25490 0.26283 Eigenvalues --- 0.29297 0.29553 0.29941 0.31404 0.33859 Eigenvalues --- 0.33921 0.34070 0.34112 0.34145 0.34161 Eigenvalues --- 0.34269 0.34340 0.34434 0.34639 0.35260 Eigenvalues --- 0.36789 0.40203 0.52305 0.59507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.06947752D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89766 0.10234 Iteration 1 RMS(Cart)= 0.00615559 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00012 -0.00014 0.00060 0.00046 2.05883 R2 2.05859 0.00017 -0.00026 0.00097 0.00071 2.05930 R3 2.05628 0.00028 -0.00016 0.00102 0.00086 2.05714 R4 2.86809 0.00025 -0.00036 0.00134 0.00098 2.86907 R5 2.06626 0.00013 -0.00022 0.00076 0.00054 2.06680 R6 2.88051 0.00043 0.00009 0.00091 0.00100 2.88151 R7 2.69858 0.00023 -0.00002 0.00052 0.00050 2.69908 R8 2.06286 0.00022 -0.00011 0.00079 0.00068 2.06354 R9 2.05965 0.00014 -0.00015 0.00067 0.00052 2.06017 R10 2.87388 -0.00004 -0.00028 0.00029 0.00001 2.87389 R11 2.05778 0.00021 -0.00021 0.00093 0.00072 2.05851 R12 2.85985 -0.00003 -0.00044 0.00077 0.00033 2.86018 R13 2.76667 -0.00002 0.00001 -0.00002 -0.00001 2.76666 R14 2.06046 0.00019 -0.00017 0.00082 0.00065 2.06111 R15 2.05812 0.00018 -0.00014 0.00076 0.00061 2.05873 R16 2.05598 0.00019 -0.00015 0.00076 0.00062 2.05660 R17 2.68642 0.00008 0.00043 -0.00051 -0.00008 2.68633 R18 1.81718 0.00082 -0.00029 0.00193 0.00164 1.81882 R19 2.45254 0.00098 -0.00003 0.00154 0.00151 2.45406 A1 1.88480 -0.00003 0.00011 -0.00024 -0.00013 1.88466 A2 1.88747 -0.00006 0.00005 -0.00055 -0.00050 1.88698 A3 1.92338 0.00000 -0.00012 0.00014 0.00002 1.92341 A4 1.90153 -0.00006 0.00012 -0.00040 -0.00028 1.90125 A5 1.94139 0.00009 0.00006 0.00041 0.00047 1.94185 A6 1.92398 0.00005 -0.00022 0.00060 0.00038 1.92436 A7 1.91251 -0.00018 -0.00015 -0.00067 -0.00082 1.91170 A8 2.00801 0.00035 0.00053 0.00044 0.00096 2.00898 A9 1.95592 -0.00005 -0.00005 -0.00020 -0.00025 1.95567 A10 1.88391 -0.00002 -0.00030 0.00102 0.00071 1.88462 A11 1.87805 0.00009 -0.00041 0.00103 0.00062 1.87866 A12 1.81891 -0.00020 0.00033 -0.00152 -0.00119 1.81772 A13 1.89912 -0.00006 0.00038 0.00007 0.00045 1.89957 A14 1.88330 -0.00008 -0.00039 -0.00020 -0.00060 1.88270 A15 2.02624 0.00031 0.00045 0.00011 0.00056 2.02680 A16 1.86546 0.00005 -0.00001 -0.00002 -0.00003 1.86542 A17 1.89302 -0.00002 -0.00005 0.00123 0.00119 1.89421 A18 1.89047 -0.00020 -0.00041 -0.00122 -0.00163 1.88884 A19 1.94885 0.00002 0.00008 0.00058 0.00067 1.94951 A20 1.97745 0.00007 -0.00024 0.00014 -0.00010 1.97735 A21 1.85197 -0.00006 0.00031 -0.00165 -0.00134 1.85063 A22 1.93391 -0.00007 0.00005 -0.00040 -0.00035 1.93356 A23 1.84667 0.00017 0.00020 0.00191 0.00211 1.84878 A24 1.89765 -0.00014 -0.00038 -0.00054 -0.00092 1.89673 A25 1.93170 0.00010 -0.00004 0.00069 0.00065 1.93235 A26 1.91270 -0.00009 -0.00006 -0.00037 -0.00043 1.91227 A27 1.92494 -0.00010 -0.00011 -0.00041 -0.00053 1.92441 A28 1.89527 0.00002 0.00008 0.00008 0.00016 1.89542 A29 1.90340 0.00000 0.00009 -0.00019 -0.00010 1.90330 A30 1.89520 0.00008 0.00006 0.00019 0.00025 1.89545 A31 1.89414 0.00016 -0.00004 0.00005 0.00000 1.89415 A32 1.77813 -0.00005 -0.00018 -0.00053 -0.00070 1.77743 A33 1.96048 -0.00087 -0.00027 -0.00276 -0.00303 1.95745 D1 -1.13376 -0.00005 -0.00022 -0.00529 -0.00551 -1.13928 D2 0.99222 0.00003 -0.00036 -0.00417 -0.00453 0.98770 D3 3.06591 -0.00001 0.00043 -0.00601 -0.00558 3.06033 D4 3.05958 -0.00007 -0.00032 -0.00535 -0.00566 3.05392 D5 -1.09762 0.00001 -0.00046 -0.00422 -0.00468 -1.10230 D6 0.97607 -0.00003 0.00033 -0.00606 -0.00574 0.97033 D7 0.94831 -0.00009 -0.00036 -0.00551 -0.00587 0.94244 D8 3.07430 -0.00001 -0.00050 -0.00439 -0.00489 3.06941 D9 -1.13520 -0.00005 0.00028 -0.00623 -0.00594 -1.14114 D10 -1.16546 -0.00003 0.00124 0.00181 0.00306 -1.16240 D11 3.09969 -0.00001 0.00128 0.00191 0.00318 3.10287 D12 0.97503 0.00011 0.00181 0.00358 0.00539 0.98042 D13 0.97592 -0.00004 0.00118 0.00202 0.00320 0.97912 D14 -1.04211 -0.00002 0.00121 0.00211 0.00332 -1.03879 D15 3.11641 0.00010 0.00174 0.00378 0.00553 3.12194 D16 2.96913 -0.00004 0.00074 0.00290 0.00364 2.97277 D17 0.95109 -0.00002 0.00077 0.00300 0.00377 0.95486 D18 -1.17357 0.00010 0.00130 0.00467 0.00598 -1.16759 D19 1.17697 -0.00024 0.00038 -0.00791 -0.00754 1.16943 D20 -0.92666 -0.00005 0.00086 -0.00764 -0.00678 -0.93344 D21 -2.92402 0.00003 0.00122 -0.00852 -0.00730 -2.93132 D22 0.56030 -0.00003 -0.00188 -0.00495 -0.00684 0.55347 D23 2.75862 -0.00005 -0.00194 -0.00490 -0.00684 2.75178 D24 -1.44368 -0.00021 -0.00234 -0.00657 -0.00891 -1.45259 D25 2.70399 0.00009 -0.00110 -0.00380 -0.00490 2.69910 D26 -1.38087 0.00007 -0.00116 -0.00375 -0.00490 -1.38578 D27 0.70001 -0.00010 -0.00156 -0.00542 -0.00697 0.69304 D28 -1.56055 0.00003 -0.00136 -0.00381 -0.00517 -1.56572 D29 0.63777 0.00001 -0.00142 -0.00376 -0.00518 0.63259 D30 2.71865 -0.00016 -0.00181 -0.00543 -0.00725 2.71140 D31 0.92396 -0.00004 0.00016 -0.00131 -0.00115 0.92281 D32 -1.16585 -0.00007 0.00013 -0.00161 -0.00148 -1.16732 D33 3.03183 -0.00005 0.00017 -0.00136 -0.00120 3.03063 D34 3.13021 -0.00001 0.00012 -0.00074 -0.00062 3.12959 D35 1.04041 -0.00003 0.00009 -0.00104 -0.00094 1.03946 D36 -1.04510 -0.00001 0.00013 -0.00079 -0.00066 -1.04577 D37 -1.13049 0.00008 0.00017 0.00103 0.00120 -1.12929 D38 3.06290 0.00006 0.00014 0.00073 0.00087 3.06377 D39 0.97738 0.00008 0.00018 0.00098 0.00115 0.97853 D40 2.83491 0.00003 0.00101 -0.00171 -0.00070 2.83420 D41 0.76225 -0.00005 0.00066 -0.00251 -0.00184 0.76041 D42 -1.31577 0.00001 0.00069 -0.00280 -0.00211 -1.31788 D43 -1.86624 -0.00007 -0.00622 0.00489 -0.00133 -1.86757 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.021476 0.001800 NO RMS Displacement 0.006157 0.001200 NO Predicted change in Energy=-9.166022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.788385 1.930635 1.370910 2 6 0 1.238267 1.463778 0.495333 3 1 0 0.647731 1.744526 -0.376428 4 1 0 2.246188 1.858916 0.381349 5 6 0 1.281202 -0.043906 0.668872 6 1 0 1.951399 -0.297956 1.494998 7 6 0 -0.067435 -0.702939 0.937118 8 1 0 -0.430946 -0.377238 1.913946 9 1 0 0.093170 -1.779292 1.001880 10 6 0 -1.155430 -0.445632 -0.093845 11 1 0 -0.741509 -0.321412 -1.093767 12 6 0 -2.244256 -1.496943 -0.090061 13 1 0 -2.649519 -1.629040 0.913893 14 1 0 -1.834039 -2.448241 -0.427142 15 1 0 -3.049350 -1.208113 -0.762974 16 8 0 1.766195 -0.704726 -0.500793 17 8 0 3.135391 -0.365246 -0.676423 18 1 0 3.095217 0.234969 -1.427753 19 8 0 -1.749142 0.845433 0.258453 20 8 0 -2.425686 1.357848 -0.724484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089489 0.000000 3 H 1.762842 1.089734 0.000000 4 H 1.763396 1.088592 1.772675 0.000000 5 C 2.152798 1.518246 2.166201 2.152813 0.000000 6 H 2.516867 2.147462 3.061620 2.445243 1.093705 7 C 2.802913 2.568014 2.868266 3.496403 1.524828 8 H 2.666071 2.861481 3.303217 3.810025 2.143075 9 H 3.792502 3.476398 3.824208 4.272834 2.129291 10 C 3.401554 3.118135 2.850971 4.136153 2.584627 11 H 3.672455 3.103491 2.590881 3.981976 2.697270 12 C 4.804128 4.608310 4.353472 5.625665 3.887949 13 H 4.969843 4.985539 4.890576 6.034683 4.245380 14 H 5.411531 5.059043 4.872479 5.987781 4.084948 15 H 5.397538 5.206342 4.747200 6.225662 4.707360 16 O 3.377057 2.444050 2.695415 2.753330 1.428291 17 O 3.869249 2.883994 3.275605 2.618484 2.313244 18 H 4.003658 2.942192 3.061737 2.575054 2.786442 19 O 2.975613 3.059915 2.637507 4.123702 3.184706 20 O 3.879306 3.863124 3.117139 4.827043 4.200877 6 7 8 9 10 6 H 0.000000 7 C 2.133292 0.000000 8 H 2.420201 1.091978 0.000000 9 H 2.427043 1.090194 1.752803 0.000000 10 C 3.492652 1.520798 2.135599 2.130321 0.000000 11 H 3.735507 2.173576 3.024220 2.685860 1.089314 12 C 4.642576 2.534579 2.925385 2.595307 1.513543 13 H 4.824719 2.743239 2.736637 2.748210 2.155990 14 H 4.758980 2.833403 3.426138 2.490729 2.140571 15 H 5.561862 3.469485 3.835661 3.649162 2.148498 16 O 2.045224 2.330191 3.281104 2.492335 2.961188 17 O 2.474153 3.602173 4.407825 3.751179 4.330937 18 H 3.183520 4.058898 4.896486 4.355761 4.506721 19 O 4.065758 2.384572 2.444018 3.291805 1.464054 20 O 5.179446 3.545294 3.735080 4.377969 2.294296 11 12 13 14 15 11 H 0.000000 12 C 2.155817 0.000000 13 H 3.062857 1.090693 0.000000 14 H 2.482220 1.089436 1.770445 0.000000 15 H 2.494352 1.088306 1.774522 1.768525 0.000000 16 O 2.605212 4.108531 4.728026 4.000870 4.848877 17 O 3.899546 5.528578 6.131189 5.394094 6.242511 18 H 3.891218 5.770521 6.477641 5.700737 6.346662 19 O 2.050695 2.419365 2.713540 3.365343 2.636457 20 O 2.406810 2.930058 3.414071 3.863259 2.640946 16 17 18 19 20 16 O 0.000000 17 O 1.421545 0.000000 18 H 1.873120 0.962480 0.000000 19 O 3.916253 5.118438 5.165634 0.000000 20 O 4.677191 5.822108 5.677659 1.298632 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.736043 1.957681 1.352479 2 6 0 1.202982 1.495918 0.483153 3 1 0 0.615984 1.762529 -0.395409 4 1 0 2.204560 1.909080 0.377459 5 6 0 1.271846 -0.010068 0.662972 6 1 0 1.938447 -0.248692 1.496574 7 6 0 -0.067050 -0.692765 0.920626 8 1 0 -0.446042 -0.370170 1.892590 9 1 0 0.112619 -1.765738 0.991142 10 6 0 -1.149407 -0.459320 -0.121886 11 1 0 -0.728038 -0.331232 -1.118203 12 6 0 -2.218760 -1.530436 -0.124620 13 1 0 -2.631368 -1.666225 0.875844 14 1 0 -1.787882 -2.475283 -0.453979 15 1 0 -3.022370 -1.258947 -0.806467 16 8 0 1.780331 -0.666207 -0.499328 17 8 0 3.144731 -0.302285 -0.662927 18 1 0 3.100936 0.294295 -1.416944 19 8 0 -1.770119 0.821919 0.219578 20 8 0 -2.446263 1.318164 -0.771894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6897492 0.9012182 0.7883174 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.5088759071 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 = 497.4967378721 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001374 -0.000227 0.000268 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -497.864780993 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000012443 -0.000031793 -0.000023308 2 6 0.000016614 -0.000021286 0.000053768 3 1 0.000003986 -0.000014823 0.000001836 4 1 -0.000053209 -0.000010330 0.000022978 5 6 -0.000107072 0.000069031 -0.000032661 6 1 -0.000015114 0.000003392 -0.000056070 7 6 -0.000005600 -0.000093241 0.000043251 8 1 -0.000008344 -0.000016303 -0.000063091 9 1 0.000041118 0.000009968 0.000041648 10 6 0.000061937 0.000016792 0.000044059 11 1 -0.000055207 0.000004658 0.000106768 12 6 0.000014520 -0.000005811 0.000029234 13 1 0.000019263 0.000012602 -0.000042709 14 1 0.000008323 0.000027975 0.000004026 15 1 0.000034409 0.000020376 0.000012554 16 8 -0.000041489 -0.000055902 0.000114365 17 8 0.000102266 0.000069075 -0.000169005 18 1 0.000054462 -0.000051742 0.000037059 19 8 0.000197320 -0.000173851 0.000180228 20 8 -0.000255738 0.000241214 -0.000304930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304930 RMS 0.000087721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458627 RMS 0.000073589 Search for a local minimum. Step number 5 out of a maximum of 105 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= -8.67D-06 DEPred=-9.17D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 9.3865D-01 9.5704D-02 Trust test= 9.46D-01 RLast= 3.19D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00381 0.00415 0.00459 0.00590 Eigenvalues --- 0.00610 0.01024 0.03434 0.03953 0.04067 Eigenvalues --- 0.04745 0.04985 0.05380 0.05567 0.05668 Eigenvalues --- 0.05736 0.05800 0.07735 0.07785 0.08912 Eigenvalues --- 0.12702 0.15212 0.15949 0.16000 0.16000 Eigenvalues --- 0.16011 0.16042 0.16082 0.16814 0.17342 Eigenvalues --- 0.19285 0.20292 0.22502 0.25484 0.27117 Eigenvalues --- 0.29513 0.29792 0.30889 0.31981 0.33906 Eigenvalues --- 0.34000 0.34100 0.34110 0.34144 0.34214 Eigenvalues --- 0.34309 0.34347 0.34553 0.35091 0.36267 Eigenvalues --- 0.37836 0.40400 0.51557 0.57959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.70045449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93690 0.05710 0.00600 Iteration 1 RMS(Cart)= 0.00227008 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00003 -0.00004 0.00002 -0.00002 2.05882 R2 2.05930 -0.00001 -0.00006 0.00014 0.00008 2.05938 R3 2.05714 -0.00006 -0.00006 0.00002 -0.00004 2.05710 R4 2.86907 -0.00008 -0.00008 -0.00007 -0.00015 2.86891 R5 2.06680 -0.00005 -0.00005 -0.00002 -0.00007 2.06673 R6 2.88151 -0.00006 -0.00006 -0.00007 -0.00012 2.88138 R7 2.69908 0.00007 -0.00003 0.00023 0.00020 2.69928 R8 2.06354 -0.00006 -0.00005 -0.00003 -0.00008 2.06346 R9 2.06017 0.00000 -0.00004 0.00010 0.00006 2.06023 R10 2.87389 -0.00001 -0.00002 -0.00006 -0.00008 2.87381 R11 2.05851 -0.00012 -0.00006 -0.00016 -0.00022 2.05828 R12 2.86018 -0.00009 -0.00005 -0.00020 -0.00025 2.85993 R13 2.76666 0.00005 0.00000 0.00011 0.00011 2.76677 R14 2.06111 -0.00005 -0.00005 0.00000 -0.00005 2.06106 R15 2.05873 -0.00002 -0.00005 0.00006 0.00001 2.05875 R16 2.05660 -0.00003 -0.00005 0.00005 0.00000 2.05660 R17 2.68633 0.00017 0.00003 0.00031 0.00034 2.68667 R18 1.81882 -0.00006 -0.00012 0.00022 0.00010 1.81892 R19 2.45406 0.00046 -0.00010 0.00096 0.00086 2.45492 A1 1.88466 0.00001 0.00001 -0.00007 -0.00006 1.88461 A2 1.88698 0.00001 0.00003 -0.00001 0.00002 1.88700 A3 1.92341 -0.00003 -0.00001 -0.00023 -0.00024 1.92317 A4 1.90125 0.00001 0.00002 0.00006 0.00009 1.90133 A5 1.94185 -0.00002 -0.00003 -0.00005 -0.00007 1.94178 A6 1.92436 0.00002 -0.00004 0.00029 0.00026 1.92462 A7 1.91170 0.00002 0.00004 -0.00008 -0.00004 1.91166 A8 2.00898 -0.00013 -0.00003 -0.00052 -0.00055 2.00843 A9 1.95567 0.00009 0.00001 0.00049 0.00050 1.95617 A10 1.88462 0.00005 -0.00006 0.00029 0.00023 1.88485 A11 1.87866 -0.00004 -0.00006 0.00002 -0.00004 1.87862 A12 1.81772 0.00002 0.00009 -0.00018 -0.00009 1.81763 A13 1.89957 0.00007 -0.00001 0.00004 0.00003 1.89961 A14 1.88270 0.00002 0.00001 0.00017 0.00019 1.88289 A15 2.02680 -0.00016 -0.00001 -0.00073 -0.00074 2.02606 A16 1.86542 -0.00003 0.00000 0.00005 0.00005 1.86547 A17 1.89421 0.00001 -0.00008 -0.00012 -0.00019 1.89401 A18 1.88884 0.00010 0.00008 0.00065 0.00073 1.88956 A19 1.94951 0.00000 -0.00004 0.00001 -0.00003 1.94948 A20 1.97735 -0.00003 -0.00001 0.00004 0.00003 1.97738 A21 1.85063 0.00006 0.00010 0.00020 0.00030 1.85093 A22 1.93356 0.00001 0.00002 -0.00018 -0.00016 1.93340 A23 1.84878 -0.00003 -0.00012 -0.00007 -0.00019 1.84859 A24 1.89673 -0.00001 0.00004 0.00001 0.00005 1.89678 A25 1.93235 0.00000 -0.00004 0.00016 0.00012 1.93247 A26 1.91227 -0.00002 0.00002 -0.00018 -0.00015 1.91212 A27 1.92441 -0.00004 0.00003 -0.00037 -0.00034 1.92407 A28 1.89542 0.00001 -0.00001 0.00016 0.00015 1.89557 A29 1.90330 0.00002 0.00001 0.00006 0.00007 1.90337 A30 1.89545 0.00003 -0.00001 0.00018 0.00016 1.89562 A31 1.89415 0.00026 0.00000 0.00088 0.00088 1.89503 A32 1.77743 0.00009 0.00003 0.00031 0.00034 1.77777 A33 1.95745 0.00019 0.00018 0.00007 0.00024 1.95769 D1 -1.13928 -0.00001 0.00033 -0.00300 -0.00266 -1.14194 D2 0.98770 -0.00002 0.00026 -0.00304 -0.00277 0.98492 D3 3.06033 -0.00002 0.00038 -0.00328 -0.00291 3.05742 D4 3.05392 0.00001 0.00034 -0.00273 -0.00239 3.05153 D5 -1.10230 -0.00001 0.00027 -0.00277 -0.00250 -1.10480 D6 0.97033 0.00000 0.00038 -0.00301 -0.00263 0.96770 D7 0.94244 0.00000 0.00035 -0.00297 -0.00262 0.93982 D8 3.06941 -0.00002 0.00028 -0.00301 -0.00273 3.06668 D9 -1.14114 -0.00002 0.00039 -0.00326 -0.00287 -1.14401 D10 -1.16240 0.00004 -0.00012 -0.00029 -0.00041 -1.16281 D11 3.10287 0.00003 -0.00013 -0.00046 -0.00059 3.10229 D12 0.98042 -0.00001 -0.00023 -0.00094 -0.00117 0.97925 D13 0.97912 0.00001 -0.00013 -0.00052 -0.00065 0.97847 D14 -1.03879 0.00000 -0.00014 -0.00069 -0.00083 -1.03962 D15 3.12194 -0.00004 -0.00025 -0.00117 -0.00142 3.12052 D16 2.97277 -0.00001 -0.00019 -0.00045 -0.00064 2.97213 D17 0.95486 -0.00002 -0.00019 -0.00063 -0.00082 0.95404 D18 -1.16759 -0.00006 -0.00030 -0.00111 -0.00141 -1.16900 D19 1.16943 0.00003 0.00050 -0.00264 -0.00214 1.16729 D20 -0.93344 -0.00002 0.00048 -0.00285 -0.00237 -0.93582 D21 -2.93132 -0.00006 0.00053 -0.00311 -0.00258 -2.93390 D22 0.55347 0.00001 0.00032 0.00096 0.00129 0.55475 D23 2.75178 0.00000 0.00032 0.00076 0.00108 2.75286 D24 -1.45259 0.00002 0.00043 0.00093 0.00135 -1.45124 D25 2.69910 -0.00001 0.00024 0.00040 0.00064 2.69974 D26 -1.38578 -0.00002 0.00024 0.00019 0.00043 -1.38534 D27 0.69304 0.00000 0.00035 0.00036 0.00071 0.69374 D28 -1.56572 0.00002 0.00025 0.00074 0.00099 -1.56474 D29 0.63259 0.00001 0.00024 0.00054 0.00078 0.63337 D30 2.71140 0.00002 0.00035 0.00070 0.00105 2.71246 D31 0.92281 0.00003 0.00008 0.00004 0.00013 0.92293 D32 -1.16732 0.00002 0.00010 -0.00014 -0.00004 -1.16736 D33 3.03063 0.00002 0.00009 -0.00002 0.00007 3.03070 D34 3.12959 0.00001 0.00005 -0.00006 -0.00002 3.12958 D35 1.03946 0.00000 0.00007 -0.00024 -0.00018 1.03929 D36 -1.04577 0.00001 0.00005 -0.00012 -0.00007 -1.04584 D37 -1.12929 -0.00003 -0.00007 -0.00023 -0.00030 -1.12959 D38 3.06377 -0.00004 -0.00005 -0.00041 -0.00046 3.06331 D39 0.97853 -0.00003 -0.00006 -0.00030 -0.00036 0.97818 D40 2.83420 0.00000 0.00010 -0.00047 -0.00037 2.83384 D41 0.76041 -0.00001 0.00016 -0.00054 -0.00039 0.76002 D42 -1.31788 0.00000 0.00017 -0.00030 -0.00013 -1.31801 D43 -1.86757 -0.00004 -0.00028 -0.00568 -0.00596 -1.87353 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.011009 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-1.037227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783375 1.929528 1.370076 2 6 0 1.236612 1.463440 0.495831 3 1 0 0.648002 1.743096 -0.377636 4 1 0 2.244145 1.860328 0.384737 5 6 0 1.281301 -0.044067 0.669749 6 1 0 1.951496 -0.297056 1.496152 7 6 0 -0.066929 -0.703866 0.937785 8 1 0 -0.430775 -0.378442 1.914534 9 1 0 0.094071 -1.780204 1.002386 10 6 0 -1.154497 -0.445683 -0.093346 11 1 0 -0.740308 -0.321806 -1.093071 12 6 0 -2.243949 -1.496157 -0.090003 13 1 0 -2.649699 -1.628147 0.913742 14 1 0 -1.834160 -2.447603 -0.427209 15 1 0 -3.048472 -1.206381 -0.763193 16 8 0 1.767161 -0.705295 -0.499454 17 8 0 3.135485 -0.362970 -0.677791 18 1 0 3.093755 0.231597 -1.433578 19 8 0 -1.747473 0.845916 0.258475 20 8 0 -2.423310 1.359190 -0.725104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089479 0.000000 3 H 1.762833 1.089777 0.000000 4 H 1.763386 1.088570 1.772746 0.000000 5 C 2.152548 1.518164 2.166110 2.152910 0.000000 6 H 2.517554 2.147336 3.061438 2.444421 1.093667 7 C 2.800831 2.567442 2.868638 3.496000 1.524763 8 H 2.664079 2.861018 3.304350 3.808879 2.143012 9 H 3.791100 3.476093 3.824257 4.272912 2.129397 10 C 3.396848 3.115973 2.849663 4.134855 2.583935 11 H 3.668407 3.101601 2.589029 3.981531 2.696586 12 C 4.799150 4.606161 4.351882 5.624443 3.887567 13 H 4.965006 4.983570 4.889557 6.033159 4.245185 14 H 5.407495 5.057460 4.870888 5.987495 4.084899 15 H 5.391457 5.203367 4.744680 6.223684 4.706509 16 O 3.377169 2.444481 2.694805 2.755309 1.428397 17 O 3.870624 2.884248 3.273100 2.620402 2.314209 18 H 4.010150 2.947717 3.062899 2.584738 2.790155 19 O 2.969018 3.056540 2.635882 4.120436 3.183502 20 O 3.872712 3.859609 3.114655 4.823694 4.199867 6 7 8 9 10 6 H 0.000000 7 C 2.133380 0.000000 8 H 2.420100 1.091936 0.000000 9 H 2.427666 1.090227 1.752830 0.000000 10 C 3.492247 1.520755 2.135387 2.130844 0.000000 11 H 3.735037 2.173427 3.024022 2.685899 1.089197 12 C 4.642790 2.534461 2.924903 2.596215 1.513411 13 H 4.825142 2.743278 2.736233 2.749409 2.155939 14 H 4.759765 2.833184 3.425592 2.491433 2.140348 15 H 5.561582 3.469214 3.835107 3.649947 2.148138 16 O 2.045259 2.330138 3.281020 2.492024 2.961151 17 O 2.476328 3.603019 4.408922 3.752565 4.330401 18 H 3.188660 4.060588 4.899420 4.356532 4.505839 19 O 4.064555 2.384851 2.444438 3.292596 1.464112 20 O 5.178423 3.545974 3.735940 4.379180 2.294901 11 12 13 14 15 11 H 0.000000 12 C 2.155501 0.000000 13 H 3.062613 1.090668 0.000000 14 H 2.481713 1.089443 1.770526 0.000000 15 H 2.493775 1.088307 1.774547 1.768636 0.000000 16 O 2.605158 4.108786 4.728365 4.001296 4.848811 17 O 3.898196 5.528827 6.132047 5.394984 6.241792 18 H 3.888733 5.769005 6.477331 5.698705 6.343828 19 O 2.050520 2.419345 2.713738 3.365256 2.635968 20 O 2.406998 2.930619 3.414857 3.863614 2.640915 16 17 18 19 20 16 O 0.000000 17 O 1.421724 0.000000 18 H 1.873554 0.962532 0.000000 19 O 3.915784 5.116765 5.165067 0.000000 20 O 4.676865 5.819646 5.675510 1.299089 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.730156 1.955281 1.352997 2 6 0 1.200594 1.495038 0.484763 3 1 0 0.615648 1.761158 -0.395369 4 1 0 2.201689 1.910143 0.382387 5 6 0 1.271354 -0.010859 0.663895 6 1 0 1.937844 -0.248950 1.497689 7 6 0 -0.067075 -0.694657 0.920667 8 1 0 -0.446566 -0.373093 1.892730 9 1 0 0.113104 -1.767637 0.990272 10 6 0 -1.148905 -0.459698 -0.121989 11 1 0 -0.727142 -0.331176 -1.117955 12 6 0 -2.218771 -1.530110 -0.126096 13 1 0 -2.631986 -1.666575 0.873997 14 1 0 -1.788161 -2.474825 -0.456211 15 1 0 -3.021762 -1.257264 -0.808131 16 8 0 1.780944 -0.666487 -0.498339 17 8 0 3.144426 -0.299469 -0.664211 18 1 0 3.099259 0.291964 -1.422256 19 8 0 -1.769080 0.821768 0.219847 20 8 0 -2.444449 1.319524 -0.771995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6883598 0.9016236 0.7887012 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.5256742208 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 = 497.5135345010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 0.000096 -0.000049 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864781773 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000013775 -0.000022551 -0.000021905 2 6 0.000068459 0.000030332 0.000017118 3 1 0.000030193 -0.000010804 0.000028362 4 1 -0.000047207 -0.000030199 -0.000014992 5 6 0.000063126 0.000091712 -0.000053471 6 1 -0.000001745 -0.000006931 -0.000020722 7 6 0.000013260 -0.000038117 0.000004804 8 1 0.000009025 -0.000013386 -0.000026090 9 1 -0.000012477 0.000030242 -0.000000079 10 6 -0.000003725 0.000011262 0.000009163 11 1 -0.000011234 0.000003413 0.000039450 12 6 -0.000019815 -0.000013360 -0.000000605 13 1 0.000013678 0.000004906 -0.000031938 14 1 -0.000014069 0.000024039 0.000008999 15 1 0.000016613 -0.000013203 0.000014441 16 8 -0.000078939 -0.000046569 0.000007924 17 8 0.000044378 0.000091672 -0.000050497 18 1 -0.000040931 -0.000069729 0.000117342 19 8 -0.000021798 -0.000024502 -0.000039936 20 8 0.000006982 0.000001771 0.000012633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117342 RMS 0.000036852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163712 RMS 0.000030327 Search for a local minimum. Step number 6 out of a maximum of 105 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= -7.80D-07 DEPred=-1.04D-06 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 9.3865D-01 3.5328D-02 Trust test= 7.52D-01 RLast= 1.18D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00333 0.00425 0.00460 0.00607 Eigenvalues --- 0.00687 0.01002 0.03446 0.03950 0.04069 Eigenvalues --- 0.04742 0.05063 0.05385 0.05580 0.05670 Eigenvalues --- 0.05727 0.05805 0.07721 0.07802 0.08910 Eigenvalues --- 0.12654 0.15611 0.15787 0.16000 0.16005 Eigenvalues --- 0.16018 0.16031 0.16177 0.16566 0.17335 Eigenvalues --- 0.19302 0.20335 0.24716 0.25275 0.27229 Eigenvalues --- 0.29574 0.29848 0.31402 0.32481 0.33946 Eigenvalues --- 0.34001 0.34108 0.34122 0.34147 0.34206 Eigenvalues --- 0.34333 0.34424 0.34679 0.35126 0.35751 Eigenvalues --- 0.37625 0.42326 0.54314 0.54768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.62497449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80869 0.19033 -0.00141 0.00239 Iteration 1 RMS(Cart)= 0.00104247 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 -0.00002 0.00000 -0.00004 -0.00004 2.05877 R2 2.05938 -0.00004 -0.00002 -0.00004 -0.00007 2.05931 R3 2.05710 -0.00005 0.00000 -0.00012 -0.00012 2.05698 R4 2.86891 -0.00004 0.00002 -0.00011 -0.00009 2.86882 R5 2.06673 -0.00002 0.00001 -0.00004 -0.00004 2.06670 R6 2.88138 0.00003 0.00002 0.00006 0.00008 2.88147 R7 2.69928 -0.00007 -0.00004 -0.00006 -0.00010 2.69918 R8 2.06346 -0.00003 0.00001 -0.00009 -0.00008 2.06338 R9 2.06023 -0.00003 -0.00002 -0.00003 -0.00005 2.06018 R10 2.87381 0.00001 0.00001 0.00004 0.00005 2.87386 R11 2.05828 -0.00004 0.00004 -0.00016 -0.00012 2.05816 R12 2.85993 0.00000 0.00004 -0.00005 -0.00002 2.85992 R13 2.76677 -0.00002 -0.00002 0.00000 -0.00002 2.76675 R14 2.06106 -0.00004 0.00000 -0.00008 -0.00008 2.06098 R15 2.05875 -0.00003 -0.00001 -0.00005 -0.00005 2.05870 R16 2.05660 -0.00002 0.00000 -0.00004 -0.00005 2.05656 R17 2.68667 0.00000 -0.00005 0.00011 0.00005 2.68672 R18 1.81892 -0.00013 -0.00003 -0.00013 -0.00016 1.81876 R19 2.45492 -0.00001 -0.00017 0.00033 0.00016 2.45508 A1 1.88461 0.00000 0.00001 -0.00005 -0.00004 1.88457 A2 1.88700 0.00002 0.00000 0.00020 0.00020 1.88720 A3 1.92317 -0.00001 0.00004 -0.00012 -0.00007 1.92309 A4 1.90133 0.00000 -0.00001 -0.00006 -0.00007 1.90126 A5 1.94178 0.00000 0.00001 -0.00007 -0.00005 1.94173 A6 1.92462 -0.00001 -0.00005 0.00009 0.00004 1.92465 A7 1.91166 -0.00002 0.00000 -0.00008 -0.00007 1.91159 A8 2.00843 0.00006 0.00012 0.00007 0.00019 2.00861 A9 1.95617 0.00000 -0.00010 0.00027 0.00017 1.95634 A10 1.88485 -0.00001 -0.00005 0.00004 -0.00001 1.88484 A11 1.87862 0.00000 0.00000 -0.00018 -0.00018 1.87844 A12 1.81763 -0.00003 0.00003 -0.00014 -0.00012 1.81752 A13 1.89961 -0.00001 0.00000 0.00006 0.00006 1.89966 A14 1.88289 -0.00001 -0.00004 -0.00001 -0.00006 1.88283 A15 2.02606 0.00005 0.00015 -0.00009 0.00007 2.02612 A16 1.86547 0.00000 -0.00001 -0.00006 -0.00007 1.86540 A17 1.89401 -0.00001 0.00003 -0.00006 -0.00002 1.89399 A18 1.88956 -0.00002 -0.00015 0.00016 0.00002 1.88958 A19 1.94948 -0.00001 0.00001 -0.00009 -0.00009 1.94940 A20 1.97738 0.00000 -0.00001 0.00005 0.00003 1.97741 A21 1.85093 0.00003 -0.00005 0.00029 0.00024 1.85116 A22 1.93340 0.00001 0.00003 -0.00010 -0.00006 1.93334 A23 1.84859 0.00000 0.00004 -0.00012 -0.00008 1.84851 A24 1.89678 -0.00002 -0.00002 -0.00001 -0.00003 1.89675 A25 1.93247 0.00000 -0.00002 0.00003 0.00001 1.93248 A26 1.91212 0.00000 0.00003 -0.00004 -0.00001 1.91210 A27 1.92407 0.00001 0.00006 -0.00007 -0.00001 1.92406 A28 1.89557 0.00000 -0.00003 0.00004 0.00001 1.89558 A29 1.90337 0.00000 -0.00001 0.00002 0.00000 1.90338 A30 1.89562 -0.00001 -0.00003 0.00003 0.00000 1.89562 A31 1.89503 -0.00016 -0.00017 -0.00013 -0.00030 1.89473 A32 1.77777 -0.00008 -0.00007 -0.00021 -0.00028 1.77749 A33 1.95769 0.00002 -0.00005 0.00020 0.00015 1.95784 D1 -1.14194 -0.00002 0.00051 -0.00171 -0.00121 -1.14314 D2 0.98492 -0.00001 0.00053 -0.00167 -0.00115 0.98377 D3 3.05742 -0.00001 0.00057 -0.00161 -0.00104 3.05638 D4 3.05153 -0.00001 0.00046 -0.00153 -0.00108 3.05045 D5 -1.10480 0.00000 0.00047 -0.00149 -0.00102 -1.10582 D6 0.96770 0.00000 0.00052 -0.00143 -0.00091 0.96679 D7 0.93982 0.00000 0.00050 -0.00148 -0.00098 0.93884 D8 3.06668 0.00001 0.00052 -0.00144 -0.00092 3.06576 D9 -1.14401 0.00001 0.00056 -0.00137 -0.00081 -1.14482 D10 -1.16281 0.00000 0.00010 -0.00030 -0.00020 -1.16301 D11 3.10229 0.00000 0.00014 -0.00025 -0.00011 3.10217 D12 0.97925 0.00001 0.00026 -0.00040 -0.00014 0.97911 D13 0.97847 0.00000 0.00015 -0.00032 -0.00017 0.97829 D14 -1.03962 0.00001 0.00018 -0.00027 -0.00009 -1.03971 D15 3.12052 0.00001 0.00031 -0.00042 -0.00011 3.12041 D16 2.97213 -0.00002 0.00014 -0.00058 -0.00044 2.97169 D17 0.95404 -0.00001 0.00017 -0.00053 -0.00036 0.95368 D18 -1.16900 -0.00001 0.00029 -0.00067 -0.00038 -1.16938 D19 1.16729 -0.00003 0.00043 -0.00141 -0.00098 1.16631 D20 -0.93582 -0.00001 0.00048 -0.00136 -0.00088 -0.93669 D21 -2.93390 0.00002 0.00053 -0.00126 -0.00073 -2.93463 D22 0.55475 -0.00001 -0.00028 -0.00059 -0.00088 0.55387 D23 2.75286 -0.00001 -0.00024 -0.00076 -0.00101 2.75185 D24 -1.45124 -0.00001 -0.00030 -0.00057 -0.00087 -1.45212 D25 2.69974 0.00001 -0.00014 -0.00063 -0.00077 2.69897 D26 -1.38534 0.00001 -0.00011 -0.00080 -0.00090 -1.38624 D27 0.69374 0.00000 -0.00017 -0.00060 -0.00077 0.69298 D28 -1.56474 -0.00001 -0.00022 -0.00065 -0.00086 -1.56560 D29 0.63337 -0.00001 -0.00018 -0.00082 -0.00099 0.63238 D30 2.71246 -0.00001 -0.00024 -0.00062 -0.00086 2.71160 D31 0.92293 0.00001 -0.00002 0.00018 0.00016 0.92310 D32 -1.16736 0.00001 0.00001 0.00014 0.00016 -1.16720 D33 3.03070 0.00001 -0.00001 0.00018 0.00017 3.03087 D34 3.12958 0.00000 0.00001 0.00002 0.00002 3.12960 D35 1.03929 0.00000 0.00004 -0.00002 0.00001 1.03930 D36 -1.04584 0.00000 0.00002 0.00001 0.00003 -1.04581 D37 -1.12959 -0.00001 0.00006 -0.00019 -0.00013 -1.12972 D38 3.06331 -0.00001 0.00009 -0.00023 -0.00014 3.06317 D39 0.97818 -0.00001 0.00007 -0.00019 -0.00012 0.97805 D40 2.83384 0.00000 0.00009 -0.00044 -0.00034 2.83349 D41 0.76002 0.00000 0.00009 -0.00041 -0.00032 0.75970 D42 -1.31801 0.00000 0.00004 -0.00023 -0.00018 -1.31819 D43 -1.87353 0.00004 0.00100 0.00385 0.00484 -1.86868 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-2.358568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783351 1.929580 1.368739 2 6 0 1.237380 1.463137 0.495124 3 1 0 0.649703 1.742628 -0.378980 4 1 0 2.245070 1.859654 0.384756 5 6 0 1.281396 -0.044278 0.669590 6 1 0 1.951577 -0.297188 1.496005 7 6 0 -0.067027 -0.703643 0.937973 8 1 0 -0.430649 -0.377991 1.914685 9 1 0 0.093726 -1.779976 1.002803 10 6 0 -1.154751 -0.445424 -0.093026 11 1 0 -0.740587 -0.321043 -1.092629 12 6 0 -2.243774 -1.496332 -0.090197 13 1 0 -2.649569 -1.628867 0.913411 14 1 0 -1.833562 -2.447452 -0.427720 15 1 0 -3.048314 -1.206630 -0.763357 16 8 0 1.766977 -0.706338 -0.499193 17 8 0 3.135138 -0.363502 -0.678018 18 1 0 3.092222 0.233917 -1.431379 19 8 0 -1.748355 0.845806 0.259044 20 8 0 -2.424120 1.359360 -0.724549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089456 0.000000 3 H 1.762763 1.089742 0.000000 4 H 1.763444 1.088507 1.772621 0.000000 5 C 2.152435 1.518117 2.166003 2.152849 0.000000 6 H 2.517826 2.147228 3.061257 2.443969 1.093649 7 C 2.800458 2.567592 2.869200 3.496046 1.524807 8 H 2.663970 2.861333 3.305311 3.808833 2.143063 9 H 3.790818 3.476128 3.824548 4.272841 2.129374 10 C 3.396121 3.116218 2.850508 4.135268 2.584050 11 H 3.666882 3.101066 2.588617 3.981490 2.696374 12 C 4.798839 4.606462 4.352754 5.624762 3.887487 13 H 4.965361 4.984358 4.891058 6.033801 4.245334 14 H 5.406840 5.057177 4.870909 5.987197 4.084397 15 H 5.391039 5.203711 4.745650 6.224161 4.706463 16 O 3.377093 2.444537 2.694473 2.755767 1.428344 17 O 3.870187 2.883463 3.271482 2.619949 2.313938 18 H 4.005848 2.943269 3.057720 2.580510 2.787572 19 O 2.969094 3.058013 2.638568 4.122030 3.184366 20 O 3.872321 3.860693 3.116841 4.825162 4.200556 6 7 8 9 10 6 H 0.000000 7 C 2.133394 0.000000 8 H 2.420087 1.091895 0.000000 9 H 2.427657 1.090201 1.752729 0.000000 10 C 3.492315 1.520783 2.135363 2.130860 0.000000 11 H 3.734882 2.173341 3.023779 2.686149 1.089132 12 C 4.642731 2.534505 2.925348 2.595960 1.513402 13 H 4.825280 2.743386 2.736941 2.748908 2.155907 14 H 4.759373 2.833132 3.426032 2.491257 2.140309 15 H 5.561539 3.469236 3.835456 3.649722 2.148107 16 O 2.045066 2.330027 3.280880 2.491678 2.961341 17 O 2.476205 3.602913 4.408758 3.752564 4.330366 18 H 3.186334 4.058781 4.897059 4.355684 4.504383 19 O 4.065219 2.385078 2.444417 3.292593 1.464102 20 O 5.178970 3.546244 3.736024 4.379352 2.295074 11 12 13 14 15 11 H 0.000000 12 C 2.155399 0.000000 13 H 3.062485 1.090626 0.000000 14 H 2.481595 1.089415 1.770475 0.000000 15 H 2.493650 1.088282 1.774496 1.768592 0.000000 16 O 2.605475 4.108223 4.727832 4.000059 4.848413 17 O 3.898070 5.528248 6.131609 5.393837 6.241252 18 H 3.887565 5.767615 6.475814 5.697405 6.342524 19 O 2.050403 2.419302 2.713741 3.365183 2.635848 20 O 2.406973 2.930854 3.415149 3.863766 2.641104 16 17 18 19 20 16 O 0.000000 17 O 1.421751 0.000000 18 H 1.873319 0.962447 0.000000 19 O 3.916840 5.117520 5.163634 0.000000 20 O 4.677947 5.820289 5.674174 1.299174 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.729953 1.955629 1.351580 2 6 0 1.201290 1.495103 0.484013 3 1 0 0.617281 1.760966 -0.396775 4 1 0 2.202483 1.909993 0.382399 5 6 0 1.271593 -0.010700 0.663719 6 1 0 1.938069 -0.248593 1.497556 7 6 0 -0.066947 -0.694264 0.920793 8 1 0 -0.446307 -0.372510 1.892798 9 1 0 0.113144 -1.767216 0.990651 10 6 0 -1.148927 -0.459458 -0.121784 11 1 0 -0.727178 -0.330388 -1.117614 12 6 0 -2.218187 -1.530462 -0.126422 13 1 0 -2.631457 -1.667517 0.873522 14 1 0 -1.787001 -2.474784 -0.456814 15 1 0 -3.021209 -1.257825 -0.808466 16 8 0 1.781063 -0.667108 -0.498062 17 8 0 3.144328 -0.299378 -0.664376 18 1 0 3.097839 0.294870 -1.420030 19 8 0 -1.769936 0.821540 0.220247 20 8 0 -2.445272 1.319454 -0.771648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6885295 0.9015107 0.7885704 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.5154906668 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 = 497.5033491454 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000028 -0.000044 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864781952 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000002233 -0.000007985 -0.000012072 2 6 0.000009403 0.000004382 0.000006676 3 1 -0.000002735 -0.000000226 0.000002238 4 1 -0.000014698 -0.000003299 -0.000001526 5 6 0.000008798 -0.000002264 0.000001741 6 1 -0.000005479 -0.000004065 0.000004002 7 6 -0.000002318 0.000014057 0.000002865 8 1 0.000002862 -0.000001895 -0.000000460 9 1 -0.000008505 0.000015526 -0.000004851 10 6 -0.000015572 0.000006458 -0.000013353 11 1 0.000004188 0.000002622 -0.000004501 12 6 -0.000009014 -0.000005567 -0.000004914 13 1 0.000003451 0.000001362 -0.000006716 14 1 -0.000007526 0.000007078 0.000003965 15 1 0.000004341 -0.000008486 0.000004718 16 8 -0.000011211 0.000007436 0.000013813 17 8 -0.000005549 0.000025375 -0.000036423 18 1 0.000016051 -0.000025775 0.000024758 19 8 -0.000027584 0.000032814 -0.000047555 20 8 0.000063329 -0.000057549 0.000067596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067596 RMS 0.000019215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107455 RMS 0.000015165 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.79D-07 DEPred=-2.36D-07 R= 7.59D-01 Trust test= 7.59D-01 RLast= 6.61D-03 DXMaxT set to 5.58D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00265 0.00327 0.00432 0.00459 0.00607 Eigenvalues --- 0.00751 0.01004 0.03445 0.03961 0.04070 Eigenvalues --- 0.04751 0.05136 0.05382 0.05590 0.05670 Eigenvalues --- 0.05671 0.05806 0.07722 0.07837 0.08911 Eigenvalues --- 0.12730 0.15707 0.15910 0.16000 0.16000 Eigenvalues --- 0.16017 0.16117 0.16467 0.16723 0.17385 Eigenvalues --- 0.19417 0.20548 0.25068 0.25915 0.28120 Eigenvalues --- 0.29663 0.30045 0.31522 0.32806 0.33863 Eigenvalues --- 0.34000 0.34093 0.34121 0.34151 0.34224 Eigenvalues --- 0.34242 0.34365 0.34787 0.34977 0.35527 Eigenvalues --- 0.37656 0.42202 0.52430 0.60965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.40640527D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.77042 0.18205 0.03473 0.00984 0.00295 Iteration 1 RMS(Cart)= 0.00025384 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 -0.00001 0.00000 -0.00003 -0.00003 2.05874 R2 2.05931 0.00000 0.00000 -0.00001 -0.00001 2.05930 R3 2.05698 -0.00001 0.00001 -0.00006 -0.00005 2.05693 R4 2.86882 -0.00001 0.00001 -0.00003 -0.00002 2.86880 R5 2.06670 0.00000 0.00000 0.00000 0.00000 2.06669 R6 2.88147 -0.00001 -0.00002 0.00001 -0.00001 2.88146 R7 2.69918 0.00000 0.00001 -0.00003 -0.00003 2.69915 R8 2.06338 0.00000 0.00001 -0.00002 -0.00001 2.06337 R9 2.06018 -0.00002 0.00000 -0.00004 -0.00005 2.06013 R10 2.87386 -0.00002 -0.00002 -0.00001 -0.00003 2.87383 R11 2.05816 0.00001 0.00002 -0.00002 0.00001 2.05817 R12 2.85992 0.00001 0.00000 0.00003 0.00003 2.85995 R13 2.76675 -0.00003 0.00000 -0.00008 -0.00008 2.76668 R14 2.06098 -0.00001 0.00001 -0.00003 -0.00003 2.06096 R15 2.05870 -0.00001 0.00000 -0.00003 -0.00003 2.05866 R16 2.05656 -0.00001 0.00000 -0.00002 -0.00003 2.05653 R17 2.68672 0.00001 -0.00001 0.00003 0.00001 2.68673 R18 1.81876 -0.00004 0.00000 -0.00008 -0.00008 1.81868 R19 2.45508 -0.00011 -0.00010 -0.00006 -0.00016 2.45492 A1 1.88457 0.00000 0.00002 -0.00006 -0.00004 1.88453 A2 1.88720 0.00000 -0.00004 0.00010 0.00006 1.88726 A3 1.92309 -0.00001 0.00002 -0.00005 -0.00003 1.92306 A4 1.90126 0.00000 0.00002 -0.00002 0.00000 1.90126 A5 1.94173 0.00000 0.00001 -0.00003 -0.00002 1.94171 A6 1.92465 0.00001 -0.00003 0.00008 0.00004 1.92470 A7 1.91159 0.00001 0.00002 0.00004 0.00007 1.91165 A8 2.00861 -0.00002 -0.00001 -0.00004 -0.00006 2.00856 A9 1.95634 0.00000 -0.00006 0.00007 0.00001 1.95635 A10 1.88484 0.00000 -0.00003 -0.00001 -0.00003 1.88481 A11 1.87844 0.00000 0.00002 0.00000 0.00003 1.87847 A12 1.81752 0.00000 0.00006 -0.00008 -0.00002 1.81750 A13 1.89966 0.00000 -0.00001 0.00001 0.00000 1.89966 A14 1.88283 0.00001 0.00000 0.00003 0.00003 1.88286 A15 2.02612 -0.00001 0.00003 -0.00002 0.00000 2.02613 A16 1.86540 0.00000 0.00001 -0.00002 -0.00001 1.86540 A17 1.89399 0.00001 0.00000 0.00003 0.00002 1.89401 A18 1.88958 0.00000 -0.00003 -0.00003 -0.00006 1.88953 A19 1.94940 0.00000 0.00002 -0.00003 -0.00001 1.94939 A20 1.97741 0.00001 -0.00001 0.00006 0.00004 1.97745 A21 1.85116 -0.00002 -0.00004 -0.00007 -0.00012 1.85105 A22 1.93334 0.00000 0.00003 0.00002 0.00005 1.93339 A23 1.84851 0.00000 0.00001 -0.00002 -0.00001 1.84850 A24 1.89675 0.00001 0.00001 0.00003 0.00004 1.89679 A25 1.93248 0.00000 -0.00002 -0.00001 -0.00002 1.93245 A26 1.91210 0.00000 0.00001 0.00001 0.00002 1.91213 A27 1.92406 0.00001 0.00002 0.00004 0.00006 1.92412 A28 1.89558 0.00000 -0.00001 -0.00001 -0.00002 1.89556 A29 1.90338 0.00000 0.00000 -0.00001 -0.00001 1.90337 A30 1.89562 -0.00001 -0.00001 -0.00002 -0.00003 1.89558 A31 1.89473 0.00002 0.00003 0.00001 0.00003 1.89476 A32 1.77749 0.00002 0.00005 0.00005 0.00010 1.77759 A33 1.95784 -0.00005 -0.00001 -0.00011 -0.00013 1.95771 D1 -1.14314 0.00000 0.00047 -0.00052 -0.00006 -1.14320 D2 0.98377 0.00000 0.00044 -0.00053 -0.00008 0.98369 D3 3.05638 -0.00001 0.00046 -0.00060 -0.00014 3.05624 D4 3.05045 0.00001 0.00042 -0.00039 0.00003 3.05048 D5 -1.10582 0.00000 0.00040 -0.00040 0.00000 -1.10581 D6 0.96679 0.00000 0.00042 -0.00047 -0.00006 0.96673 D7 0.93884 0.00000 0.00041 -0.00039 0.00002 0.93886 D8 3.06576 0.00000 0.00039 -0.00040 -0.00001 3.06575 D9 -1.14482 0.00000 0.00041 -0.00047 -0.00007 -1.14489 D10 -1.16301 0.00000 0.00006 -0.00019 -0.00012 -1.16313 D11 3.10217 0.00000 0.00005 -0.00018 -0.00013 3.10204 D12 0.97911 0.00000 0.00007 -0.00016 -0.00009 0.97902 D13 0.97829 0.00000 0.00006 -0.00016 -0.00010 0.97820 D14 -1.03971 0.00000 0.00005 -0.00016 -0.00011 -1.03982 D15 3.12041 0.00000 0.00007 -0.00014 -0.00006 3.12035 D16 2.97169 0.00000 0.00011 -0.00019 -0.00009 2.97160 D17 0.95368 0.00000 0.00010 -0.00019 -0.00010 0.95358 D18 -1.16938 0.00000 0.00011 -0.00017 -0.00005 -1.16943 D19 1.16631 0.00001 0.00043 -0.00022 0.00022 1.16653 D20 -0.93669 0.00000 0.00043 -0.00031 0.00011 -0.93658 D21 -2.93463 0.00000 0.00042 -0.00028 0.00014 -2.93448 D22 0.55387 0.00000 0.00017 -0.00007 0.00010 0.55398 D23 2.75185 0.00000 0.00021 -0.00002 0.00019 2.75204 D24 -1.45212 0.00001 0.00018 0.00000 0.00018 -1.45193 D25 2.69897 0.00000 0.00018 -0.00006 0.00012 2.69909 D26 -1.38624 0.00000 0.00022 -0.00001 0.00021 -1.38603 D27 0.69298 0.00001 0.00019 0.00002 0.00020 0.69318 D28 -1.56560 0.00000 0.00018 -0.00008 0.00010 -1.56550 D29 0.63238 0.00000 0.00022 -0.00003 0.00019 0.63256 D30 2.71160 0.00001 0.00019 -0.00001 0.00018 2.71178 D31 0.92310 -0.00001 -0.00002 0.00002 -0.00001 0.92309 D32 -1.16720 -0.00001 -0.00001 0.00003 0.00002 -1.16718 D33 3.03087 -0.00001 -0.00002 0.00003 0.00001 3.03088 D34 3.12960 0.00000 0.00001 0.00005 0.00005 3.12965 D35 1.03930 0.00000 0.00002 0.00006 0.00008 1.03938 D36 -1.04581 0.00000 0.00001 0.00006 0.00007 -1.04575 D37 -1.12972 0.00001 0.00003 0.00005 0.00009 -1.12963 D38 3.06317 0.00001 0.00005 0.00007 0.00012 3.06328 D39 0.97805 0.00001 0.00004 0.00007 0.00010 0.97816 D40 2.83349 -0.00001 0.00013 -0.00045 -0.00031 2.83318 D41 0.75970 0.00000 0.00013 -0.00038 -0.00024 0.75946 D42 -1.31819 0.00000 0.00010 -0.00041 -0.00031 -1.31851 D43 -1.86868 -0.00001 -0.00099 0.00000 -0.00099 -1.86967 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.281591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5248 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5208 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9781 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1286 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1851 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9343 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2528 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5258 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0851 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0902 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.9933 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6268 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.1361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8428 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8782 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0883 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8797 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5176 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.265 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6921 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2974 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.0638 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7722 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9119 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.6758 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7227 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5553 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2407 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.609 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0555 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6108 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.56 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.8426 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1759 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -65.4972 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.3661 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.1178 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.7781 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.3586 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.3931 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.7917 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.655 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.5933 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.6354 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 177.7413 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 56.0989 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 56.0522 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -59.5712 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 178.7865 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 170.2651 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 54.6418 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -67.0005 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.8247 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.6685 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -168.1417 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 31.7347 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 157.6693 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -83.2001 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 154.6395 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -79.426 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 39.7046 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -89.702 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 36.2325 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 155.3631 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.8895 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -66.8757 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.6561 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.3128 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.5476 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.9206 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.7282 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5066 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.0384 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.3471 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.5276 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.527 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -107.0676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783351 1.929580 1.368739 2 6 0 1.237380 1.463137 0.495124 3 1 0 0.649703 1.742628 -0.378980 4 1 0 2.245070 1.859654 0.384756 5 6 0 1.281396 -0.044278 0.669590 6 1 0 1.951577 -0.297188 1.496005 7 6 0 -0.067027 -0.703643 0.937973 8 1 0 -0.430649 -0.377991 1.914685 9 1 0 0.093726 -1.779976 1.002803 10 6 0 -1.154751 -0.445424 -0.093026 11 1 0 -0.740587 -0.321043 -1.092629 12 6 0 -2.243774 -1.496332 -0.090197 13 1 0 -2.649569 -1.628867 0.913411 14 1 0 -1.833562 -2.447452 -0.427720 15 1 0 -3.048314 -1.206630 -0.763357 16 8 0 1.766977 -0.706338 -0.499193 17 8 0 3.135138 -0.363502 -0.678018 18 1 0 3.092222 0.233917 -1.431379 19 8 0 -1.748355 0.845806 0.259044 20 8 0 -2.424120 1.359360 -0.724549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089456 0.000000 3 H 1.762763 1.089742 0.000000 4 H 1.763444 1.088507 1.772621 0.000000 5 C 2.152435 1.518117 2.166003 2.152849 0.000000 6 H 2.517826 2.147228 3.061257 2.443969 1.093649 7 C 2.800458 2.567592 2.869200 3.496046 1.524807 8 H 2.663970 2.861333 3.305311 3.808833 2.143063 9 H 3.790818 3.476128 3.824548 4.272841 2.129374 10 C 3.396121 3.116218 2.850508 4.135268 2.584050 11 H 3.666882 3.101066 2.588617 3.981490 2.696374 12 C 4.798839 4.606462 4.352754 5.624762 3.887487 13 H 4.965361 4.984358 4.891058 6.033801 4.245334 14 H 5.406840 5.057177 4.870909 5.987197 4.084397 15 H 5.391039 5.203711 4.745650 6.224161 4.706463 16 O 3.377093 2.444537 2.694473 2.755767 1.428344 17 O 3.870187 2.883463 3.271482 2.619949 2.313938 18 H 4.005848 2.943269 3.057720 2.580510 2.787572 19 O 2.969094 3.058013 2.638568 4.122030 3.184366 20 O 3.872321 3.860693 3.116841 4.825162 4.200556 6 7 8 9 10 6 H 0.000000 7 C 2.133394 0.000000 8 H 2.420087 1.091895 0.000000 9 H 2.427657 1.090201 1.752729 0.000000 10 C 3.492315 1.520783 2.135363 2.130860 0.000000 11 H 3.734882 2.173341 3.023779 2.686149 1.089132 12 C 4.642731 2.534505 2.925348 2.595960 1.513402 13 H 4.825280 2.743386 2.736941 2.748908 2.155907 14 H 4.759373 2.833132 3.426032 2.491257 2.140309 15 H 5.561539 3.469236 3.835456 3.649722 2.148107 16 O 2.045066 2.330027 3.280880 2.491678 2.961341 17 O 2.476205 3.602913 4.408758 3.752564 4.330366 18 H 3.186334 4.058781 4.897059 4.355684 4.504383 19 O 4.065219 2.385078 2.444417 3.292593 1.464102 20 O 5.178970 3.546244 3.736024 4.379352 2.295074 11 12 13 14 15 11 H 0.000000 12 C 2.155399 0.000000 13 H 3.062485 1.090626 0.000000 14 H 2.481595 1.089415 1.770475 0.000000 15 H 2.493650 1.088282 1.774496 1.768592 0.000000 16 O 2.605475 4.108223 4.727832 4.000059 4.848413 17 O 3.898070 5.528248 6.131609 5.393837 6.241252 18 H 3.887565 5.767615 6.475814 5.697405 6.342524 19 O 2.050403 2.419302 2.713741 3.365183 2.635848 20 O 2.406973 2.930854 3.415149 3.863766 2.641104 16 17 18 19 20 16 O 0.000000 17 O 1.421751 0.000000 18 H 1.873319 0.962447 0.000000 19 O 3.916840 5.117520 5.163634 0.000000 20 O 4.677947 5.820289 5.674174 1.299174 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.729953 1.955629 1.351580 2 6 0 1.201290 1.495103 0.484013 3 1 0 0.617281 1.760966 -0.396775 4 1 0 2.202483 1.909993 0.382399 5 6 0 1.271593 -0.010700 0.663719 6 1 0 1.938069 -0.248593 1.497556 7 6 0 -0.066947 -0.694264 0.920793 8 1 0 -0.446307 -0.372510 1.892798 9 1 0 0.113144 -1.767216 0.990651 10 6 0 -1.148927 -0.459458 -0.121784 11 1 0 -0.727178 -0.330388 -1.117614 12 6 0 -2.218187 -1.530462 -0.126422 13 1 0 -2.631457 -1.667517 0.873522 14 1 0 -1.787001 -2.474784 -0.456814 15 1 0 -3.021209 -1.257825 -0.808466 16 8 0 1.781063 -0.667108 -0.498062 17 8 0 3.144328 -0.299378 -0.664376 18 1 0 3.097839 0.294870 -1.420030 19 8 0 -1.769936 0.821540 0.220247 20 8 0 -2.445272 1.319454 -0.771648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6885295 0.9015107 0.7885704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37283 -19.32148 -19.31804 -19.31597 -10.35922 Alpha occ. eigenvalues -- -10.35187 -10.30569 -10.29108 -10.28207 -1.30824 Alpha occ. eigenvalues -- -1.24296 -1.02981 -0.99265 -0.88591 -0.85761 Alpha occ. eigenvalues -- -0.80537 -0.72480 -0.68646 -0.64761 -0.62167 Alpha occ. eigenvalues -- -0.60195 -0.58637 -0.56451 -0.55694 -0.54342 Alpha occ. eigenvalues -- -0.51790 -0.49566 -0.48763 -0.48359 -0.47418 Alpha occ. eigenvalues -- -0.46305 -0.44221 -0.42905 -0.39365 -0.36778 Alpha occ. eigenvalues -- -0.36384 -0.36170 Alpha virt. eigenvalues -- 0.03001 0.03266 0.03661 0.04444 0.05182 Alpha virt. eigenvalues -- 0.05443 0.05690 0.06295 0.07325 0.07810 Alpha virt. eigenvalues -- 0.07965 0.09839 0.10181 0.10885 0.11386 Alpha virt. eigenvalues -- 0.11511 0.11864 0.12408 0.12855 0.13226 Alpha virt. eigenvalues -- 0.13626 0.14045 0.14309 0.14418 0.15067 Alpha virt. eigenvalues -- 0.15322 0.15761 0.16219 0.17135 0.18220 Alpha virt. eigenvalues -- 0.18528 0.19040 0.19558 0.19902 0.20124 Alpha virt. eigenvalues -- 0.20551 0.21699 0.22173 0.22315 0.22593 Alpha virt. eigenvalues -- 0.23359 0.23937 0.24092 0.24435 0.25304 Alpha virt. eigenvalues -- 0.25972 0.26691 0.27089 0.27653 0.27693 Alpha virt. eigenvalues -- 0.28151 0.28372 0.29042 0.29608 0.30486 Alpha virt. eigenvalues -- 0.30734 0.32251 0.32755 0.32993 0.33319 Alpha virt. eigenvalues -- 0.33850 0.34088 0.34397 0.34949 0.35559 Alpha virt. eigenvalues -- 0.35882 0.36465 0.36876 0.37533 0.37838 Alpha virt. eigenvalues -- 0.38094 0.38643 0.39351 0.39984 0.40080 Alpha virt. eigenvalues -- 0.40517 0.41007 0.41716 0.41824 0.42256 Alpha virt. eigenvalues -- 0.43165 0.43718 0.43818 0.44430 0.44715 Alpha virt. eigenvalues -- 0.45538 0.45862 0.46018 0.47076 0.47302 Alpha virt. eigenvalues -- 0.48010 0.48423 0.48883 0.49436 0.49930 Alpha virt. eigenvalues -- 0.50367 0.50516 0.51350 0.51626 0.52464 Alpha virt. eigenvalues -- 0.52868 0.53357 0.54673 0.54731 0.55041 Alpha virt. eigenvalues -- 0.55293 0.56423 0.56997 0.57690 0.58310 Alpha virt. eigenvalues -- 0.59631 0.59807 0.60488 0.60627 0.61573 Alpha virt. eigenvalues -- 0.61981 0.62227 0.63067 0.64211 0.64677 Alpha virt. eigenvalues -- 0.65180 0.65511 0.67178 0.68169 0.69734 Alpha virt. eigenvalues -- 0.70117 0.70985 0.71441 0.72143 0.72752 Alpha virt. eigenvalues -- 0.73606 0.74396 0.75014 0.75514 0.75671 Alpha virt. eigenvalues -- 0.76520 0.77143 0.78315 0.79320 0.79836 Alpha virt. eigenvalues -- 0.80511 0.81523 0.81688 0.82403 0.83144 Alpha virt. eigenvalues -- 0.83360 0.84011 0.84174 0.85057 0.85607 Alpha virt. eigenvalues -- 0.86421 0.87326 0.88415 0.88560 0.88642 Alpha virt. eigenvalues -- 0.89784 0.90291 0.90849 0.91008 0.91537 Alpha virt. eigenvalues -- 0.92526 0.93547 0.94285 0.95023 0.95366 Alpha virt. eigenvalues -- 0.95611 0.96179 0.96441 0.97486 0.98076 Alpha virt. eigenvalues -- 0.98369 0.99559 0.99829 1.00524 1.00989 Alpha virt. eigenvalues -- 1.02387 1.02671 1.03073 1.03277 1.03995 Alpha virt. eigenvalues -- 1.04472 1.05515 1.06416 1.06819 1.07722 Alpha virt. eigenvalues -- 1.08033 1.08758 1.09489 1.10102 1.10872 Alpha virt. eigenvalues -- 1.11614 1.12076 1.13077 1.13814 1.14433 Alpha virt. eigenvalues -- 1.15398 1.15915 1.16560 1.17089 1.17383 Alpha virt. eigenvalues -- 1.18913 1.19517 1.20046 1.20629 1.21410 Alpha virt. eigenvalues -- 1.22191 1.23180 1.23222 1.24447 1.26399 Alpha virt. eigenvalues -- 1.27254 1.28166 1.28701 1.28863 1.29983 Alpha virt. eigenvalues -- 1.30951 1.31568 1.32136 1.33756 1.34648 Alpha virt. eigenvalues -- 1.34853 1.36167 1.37216 1.37624 1.37738 Alpha virt. eigenvalues -- 1.38089 1.39053 1.39923 1.40798 1.41462 Alpha virt. eigenvalues -- 1.43309 1.44006 1.44208 1.44958 1.45826 Alpha virt. eigenvalues -- 1.46640 1.47155 1.47522 1.49241 1.49839 Alpha virt. eigenvalues -- 1.51587 1.51780 1.52271 1.53326 1.54349 Alpha virt. eigenvalues -- 1.54552 1.55359 1.55753 1.56151 1.56608 Alpha virt. eigenvalues -- 1.57655 1.58313 1.58742 1.59149 1.60010 Alpha virt. eigenvalues -- 1.60444 1.62872 1.63518 1.63995 1.64588 Alpha virt. eigenvalues -- 1.65319 1.65612 1.66730 1.67178 1.68170 Alpha virt. eigenvalues -- 1.68955 1.69421 1.70109 1.71255 1.71892 Alpha virt. eigenvalues -- 1.73243 1.73846 1.75033 1.76383 1.76938 Alpha virt. eigenvalues -- 1.77710 1.78104 1.80044 1.80495 1.80933 Alpha virt. eigenvalues -- 1.82018 1.82454 1.83766 1.84991 1.85957 Alpha virt. eigenvalues -- 1.86071 1.86883 1.87419 1.89478 1.89777 Alpha virt. eigenvalues -- 1.90895 1.92106 1.92645 1.94475 1.95347 Alpha virt. eigenvalues -- 1.95631 1.96979 1.97704 1.98067 1.98752 Alpha virt. eigenvalues -- 2.01399 2.02643 2.03742 2.04445 2.05860 Alpha virt. eigenvalues -- 2.06964 2.08003 2.09000 2.09092 2.10763 Alpha virt. eigenvalues -- 2.11093 2.12418 2.12992 2.13338 2.14679 Alpha virt. eigenvalues -- 2.15800 2.17721 2.18758 2.19005 2.19581 Alpha virt. eigenvalues -- 2.21041 2.22606 2.23493 2.24682 2.25160 Alpha virt. eigenvalues -- 2.26326 2.26829 2.27086 2.29629 2.31191 Alpha virt. eigenvalues -- 2.31920 2.33156 2.33806 2.35550 2.35963 Alpha virt. eigenvalues -- 2.38133 2.38721 2.39576 2.41031 2.41704 Alpha virt. eigenvalues -- 2.43249 2.44392 2.45301 2.47138 2.47641 Alpha virt. eigenvalues -- 2.50040 2.50740 2.52588 2.54928 2.55979 Alpha virt. eigenvalues -- 2.57425 2.58087 2.59081 2.60365 2.62754 Alpha virt. eigenvalues -- 2.64620 2.66682 2.68874 2.70078 2.70777 Alpha virt. eigenvalues -- 2.71758 2.73529 2.75182 2.75877 2.78280 Alpha virt. eigenvalues -- 2.81236 2.82770 2.86316 2.86762 2.87649 Alpha virt. eigenvalues -- 2.89512 2.92336 2.93849 2.96799 2.98106 Alpha virt. eigenvalues -- 3.00638 3.03518 3.04278 3.06044 3.09260 Alpha virt. eigenvalues -- 3.10437 3.13701 3.15050 3.15427 3.18658 Alpha virt. eigenvalues -- 3.21384 3.23063 3.24974 3.27493 3.27717 Alpha virt. eigenvalues -- 3.28531 3.30372 3.32381 3.33661 3.35241 Alpha virt. eigenvalues -- 3.37290 3.39087 3.41515 3.42350 3.44673 Alpha virt. eigenvalues -- 3.45231 3.45954 3.46253 3.48093 3.49960 Alpha virt. eigenvalues -- 3.50686 3.50963 3.52125 3.53165 3.54688 Alpha virt. eigenvalues -- 3.55959 3.57462 3.58489 3.59341 3.60651 Alpha virt. eigenvalues -- 3.61993 3.64333 3.64983 3.66738 3.67678 Alpha virt. eigenvalues -- 3.68052 3.70965 3.71697 3.72260 3.73498 Alpha virt. eigenvalues -- 3.74637 3.76847 3.77294 3.77637 3.80211 Alpha virt. eigenvalues -- 3.80571 3.82049 3.84980 3.85460 3.87211 Alpha virt. eigenvalues -- 3.89213 3.90812 3.92995 3.93349 3.93954 Alpha virt. eigenvalues -- 3.95327 3.96741 3.99190 4.00538 4.01195 Alpha virt. eigenvalues -- 4.02319 4.03733 4.04191 4.05694 4.06739 Alpha virt. eigenvalues -- 4.07826 4.08686 4.10327 4.11294 4.13025 Alpha virt. eigenvalues -- 4.14720 4.15072 4.16022 4.18497 4.19081 Alpha virt. eigenvalues -- 4.21200 4.22957 4.23355 4.25724 4.28035 Alpha virt. eigenvalues -- 4.28842 4.30451 4.31716 4.31956 4.34106 Alpha virt. eigenvalues -- 4.35656 4.36462 4.37728 4.41000 4.42155 Alpha virt. eigenvalues -- 4.44583 4.46089 4.46373 4.48302 4.49681 Alpha virt. eigenvalues -- 4.51189 4.52159 4.52758 4.54637 4.56369 Alpha virt. eigenvalues -- 4.57755 4.60028 4.61682 4.62379 4.63558 Alpha virt. eigenvalues -- 4.64894 4.65781 4.67383 4.69250 4.70572 Alpha virt. eigenvalues -- 4.72554 4.73180 4.75626 4.76894 4.78824 Alpha virt. eigenvalues -- 4.79807 4.81943 4.84459 4.87453 4.91580 Alpha virt. eigenvalues -- 4.92746 4.93108 4.94094 4.95823 4.97063 Alpha virt. eigenvalues -- 4.98627 5.00422 5.01632 5.03548 5.04995 Alpha virt. eigenvalues -- 5.06832 5.08922 5.11795 5.12544 5.14444 Alpha virt. eigenvalues -- 5.15273 5.16867 5.17205 5.18577 5.19208 Alpha virt. eigenvalues -- 5.19486 5.20844 5.23025 5.24591 5.24892 Alpha virt. eigenvalues -- 5.28145 5.29327 5.31559 5.34309 5.35427 Alpha virt. eigenvalues -- 5.37155 5.40605 5.42675 5.46168 5.46690 Alpha virt. eigenvalues -- 5.51378 5.54725 5.55412 5.57242 5.59333 Alpha virt. eigenvalues -- 5.61292 5.62857 5.69553 5.71147 5.74349 Alpha virt. eigenvalues -- 5.77749 5.79928 5.82277 5.85254 5.87358 Alpha virt. eigenvalues -- 5.90449 5.92145 5.93628 5.95733 5.99608 Alpha virt. eigenvalues -- 6.00321 6.02774 6.03351 6.06245 6.11288 Alpha virt. eigenvalues -- 6.17023 6.21878 6.24410 6.26575 6.26888 Alpha virt. eigenvalues -- 6.30836 6.35308 6.36658 6.41065 6.42416 Alpha virt. eigenvalues -- 6.43417 6.47353 6.49032 6.51467 6.55417 Alpha virt. eigenvalues -- 6.57331 6.57812 6.61998 6.64295 6.67413 Alpha virt. eigenvalues -- 6.68788 6.69538 6.71729 6.73326 6.76721 Alpha virt. eigenvalues -- 6.79435 6.81067 6.83069 6.90416 6.92831 Alpha virt. eigenvalues -- 6.92968 6.94796 6.99129 6.99774 7.01017 Alpha virt. eigenvalues -- 7.04693 7.07610 7.11519 7.15699 7.20477 Alpha virt. eigenvalues -- 7.21003 7.25788 7.29114 7.31196 7.35423 Alpha virt. eigenvalues -- 7.39352 7.46203 7.47262 7.58402 7.75326 Alpha virt. eigenvalues -- 7.80588 7.85822 7.96526 8.22032 8.31786 Alpha virt. eigenvalues -- 8.38508 13.46142 14.96827 15.45417 15.52808 Alpha virt. eigenvalues -- 17.39063 17.63952 18.09224 18.41622 19.00954 Beta occ. eigenvalues -- -19.36382 -19.31803 -19.31597 -19.30477 -10.35956 Beta occ. eigenvalues -- -10.35187 -10.30568 -10.29080 -10.28207 -1.27976 Beta occ. eigenvalues -- -1.24295 -1.02918 -0.96865 -0.87537 -0.85031 Beta occ. eigenvalues -- -0.80494 -0.71906 -0.68486 -0.64497 -0.60672 Beta occ. eigenvalues -- -0.58509 -0.57377 -0.56135 -0.54185 -0.53013 Beta occ. eigenvalues -- -0.51154 -0.48913 -0.48382 -0.47922 -0.47121 Beta occ. eigenvalues -- -0.45190 -0.43910 -0.42026 -0.39359 -0.36231 Beta occ. eigenvalues -- -0.34844 Beta virt. eigenvalues -- -0.03186 0.03013 0.03287 0.03706 0.04463 Beta virt. eigenvalues -- 0.05195 0.05482 0.05757 0.06390 0.07353 Beta virt. eigenvalues -- 0.07850 0.08056 0.09858 0.10197 0.10903 Beta virt. eigenvalues -- 0.11421 0.11585 0.11903 0.12437 0.12894 Beta virt. eigenvalues -- 0.13295 0.13657 0.14101 0.14329 0.14625 Beta virt. eigenvalues -- 0.15106 0.15348 0.15787 0.16248 0.17247 Beta virt. eigenvalues -- 0.18280 0.18615 0.19064 0.19640 0.20099 Beta virt. eigenvalues -- 0.20300 0.20570 0.21788 0.22321 0.22600 Beta virt. eigenvalues -- 0.22842 0.23437 0.24095 0.24122 0.24683 Beta virt. eigenvalues -- 0.25394 0.26080 0.26722 0.27254 0.27732 Beta virt. eigenvalues -- 0.27816 0.28251 0.28664 0.29115 0.29727 Beta virt. eigenvalues -- 0.30534 0.30815 0.32327 0.32827 0.33046 Beta virt. eigenvalues -- 0.33340 0.33876 0.34131 0.34476 0.34925 Beta virt. eigenvalues -- 0.35568 0.35931 0.36498 0.36892 0.37602 Beta virt. eigenvalues -- 0.37899 0.38129 0.38724 0.39411 0.39999 Beta virt. eigenvalues -- 0.40111 0.40532 0.41052 0.41734 0.41857 Beta virt. eigenvalues -- 0.42303 0.43189 0.43737 0.43848 0.44439 Beta virt. eigenvalues -- 0.44736 0.45608 0.45972 0.46124 0.47079 Beta virt. eigenvalues -- 0.47322 0.48077 0.48441 0.48894 0.49447 Beta virt. eigenvalues -- 0.49959 0.50380 0.50528 0.51376 0.51659 Beta virt. eigenvalues -- 0.52472 0.52903 0.53381 0.54714 0.54773 Beta virt. eigenvalues -- 0.55099 0.55294 0.56494 0.57005 0.57721 Beta virt. eigenvalues -- 0.58389 0.59687 0.59871 0.60501 0.60643 Beta virt. eigenvalues -- 0.61630 0.62020 0.62301 0.63121 0.64275 Beta virt. eigenvalues -- 0.64693 0.65290 0.65576 0.67219 0.68297 Beta virt. eigenvalues -- 0.69788 0.70148 0.71087 0.71452 0.72221 Beta virt. eigenvalues -- 0.72793 0.73661 0.74426 0.75069 0.75541 Beta virt. eigenvalues -- 0.75809 0.76553 0.77278 0.78438 0.79648 Beta virt. eigenvalues -- 0.80054 0.80551 0.81586 0.81750 0.82449 Beta virt. eigenvalues -- 0.83190 0.83458 0.84142 0.84186 0.85112 Beta virt. eigenvalues -- 0.85926 0.86492 0.87352 0.88446 0.88673 Beta virt. eigenvalues -- 0.88788 0.89854 0.90321 0.90892 0.91095 Beta virt. eigenvalues -- 0.91632 0.92629 0.93634 0.94412 0.95051 Beta virt. eigenvalues -- 0.95447 0.95662 0.96238 0.96524 0.97553 Beta virt. eigenvalues -- 0.98131 0.98538 0.99610 0.99885 1.00575 Beta virt. eigenvalues -- 1.01031 1.02574 1.02738 1.03136 1.03332 Beta virt. eigenvalues -- 1.04013 1.04523 1.05562 1.06576 1.06875 Beta virt. eigenvalues -- 1.07781 1.08164 1.08817 1.09500 1.10121 Beta virt. eigenvalues -- 1.10933 1.11751 1.12146 1.13113 1.13844 Beta virt. eigenvalues -- 1.14471 1.15430 1.15987 1.16609 1.17142 Beta virt. eigenvalues -- 1.17450 1.19024 1.19552 1.20108 1.20676 Beta virt. eigenvalues -- 1.21433 1.22197 1.23280 1.23292 1.24519 Beta virt. eigenvalues -- 1.26435 1.27276 1.28205 1.28757 1.28900 Beta virt. eigenvalues -- 1.30004 1.30989 1.31613 1.32216 1.33797 Beta virt. eigenvalues -- 1.34666 1.34927 1.36263 1.37264 1.37748 Beta virt. eigenvalues -- 1.37812 1.38361 1.39132 1.39962 1.40861 Beta virt. eigenvalues -- 1.41624 1.43424 1.44116 1.44269 1.45049 Beta virt. eigenvalues -- 1.45958 1.46896 1.47350 1.47652 1.49341 Beta virt. eigenvalues -- 1.49880 1.51686 1.51817 1.52368 1.53374 Beta virt. eigenvalues -- 1.54511 1.54621 1.55442 1.55770 1.56216 Beta virt. eigenvalues -- 1.56749 1.57714 1.58321 1.58790 1.59268 Beta virt. eigenvalues -- 1.60081 1.60561 1.62926 1.63592 1.64055 Beta virt. eigenvalues -- 1.64618 1.65327 1.65639 1.66806 1.67236 Beta virt. eigenvalues -- 1.68214 1.69045 1.69474 1.70214 1.71307 Beta virt. eigenvalues -- 1.72001 1.73343 1.73946 1.75103 1.76420 Beta virt. eigenvalues -- 1.77002 1.77792 1.78210 1.80136 1.80540 Beta virt. eigenvalues -- 1.81009 1.82116 1.82477 1.83814 1.85083 Beta virt. eigenvalues -- 1.86046 1.86171 1.86949 1.87470 1.89514 Beta virt. eigenvalues -- 1.89850 1.90928 1.92188 1.92724 1.94572 Beta virt. eigenvalues -- 1.95399 1.95684 1.97136 1.97780 1.98213 Beta virt. eigenvalues -- 1.98971 2.01499 2.02708 2.04081 2.04645 Beta virt. eigenvalues -- 2.05923 2.07183 2.08265 2.09105 2.09353 Beta virt. eigenvalues -- 2.11049 2.11859 2.12748 2.13215 2.13723 Beta virt. eigenvalues -- 2.14916 2.16293 2.18044 2.19008 2.19348 Beta virt. eigenvalues -- 2.19700 2.21312 2.23135 2.24119 2.24949 Beta virt. eigenvalues -- 2.25372 2.26688 2.27021 2.27273 2.29909 Beta virt. eigenvalues -- 2.31630 2.32211 2.33340 2.34078 2.36031 Beta virt. eigenvalues -- 2.36217 2.38471 2.38851 2.39771 2.41137 Beta virt. eigenvalues -- 2.41881 2.43611 2.44581 2.45735 2.47348 Beta virt. eigenvalues -- 2.48143 2.50197 2.50991 2.52910 2.55146 Beta virt. eigenvalues -- 2.56213 2.57613 2.58400 2.59299 2.60633 Beta virt. eigenvalues -- 2.62945 2.64684 2.67028 2.69108 2.70404 Beta virt. eigenvalues -- 2.70860 2.72071 2.73633 2.75454 2.76012 Beta virt. eigenvalues -- 2.78516 2.81484 2.82905 2.86679 2.87041 Beta virt. eigenvalues -- 2.87840 2.89569 2.92653 2.94041 2.96974 Beta virt. eigenvalues -- 2.98281 3.00869 3.03689 3.04860 3.06187 Beta virt. eigenvalues -- 3.09504 3.10618 3.13799 3.15291 3.15613 Beta virt. eigenvalues -- 3.18741 3.21674 3.23424 3.25238 3.27698 Beta virt. eigenvalues -- 3.27906 3.28648 3.30655 3.32816 3.33893 Beta virt. eigenvalues -- 3.35593 3.37655 3.39262 3.41568 3.42453 Beta virt. eigenvalues -- 3.44733 3.45291 3.46113 3.46352 3.48139 Beta virt. eigenvalues -- 3.50043 3.50782 3.51093 3.52230 3.53267 Beta virt. eigenvalues -- 3.54742 3.56092 3.57568 3.58542 3.59380 Beta virt. eigenvalues -- 3.60759 3.62056 3.64425 3.65012 3.66787 Beta virt. eigenvalues -- 3.67716 3.68139 3.71025 3.71758 3.72329 Beta virt. eigenvalues -- 3.73515 3.74675 3.77001 3.77330 3.77691 Beta virt. eigenvalues -- 3.80230 3.80590 3.82090 3.85044 3.85477 Beta virt. eigenvalues -- 3.87276 3.89273 3.90930 3.93058 3.93374 Beta virt. eigenvalues -- 3.94064 3.95403 3.96769 3.99274 4.00725 Beta virt. eigenvalues -- 4.01298 4.02385 4.03779 4.04244 4.05753 Beta virt. eigenvalues -- 4.06786 4.07877 4.08810 4.10387 4.11391 Beta virt. eigenvalues -- 4.13097 4.14821 4.15132 4.16074 4.18586 Beta virt. eigenvalues -- 4.19209 4.21326 4.22989 4.23447 4.25788 Beta virt. eigenvalues -- 4.28129 4.28976 4.30518 4.31808 4.32519 Beta virt. eigenvalues -- 4.34536 4.35969 4.36915 4.38229 4.41165 Beta virt. eigenvalues -- 4.42233 4.44862 4.46254 4.46459 4.48506 Beta virt. eigenvalues -- 4.50338 4.51358 4.52256 4.53160 4.55955 Beta virt. eigenvalues -- 4.56548 4.57778 4.60163 4.61809 4.62560 Beta virt. eigenvalues -- 4.63750 4.65132 4.65867 4.67495 4.69774 Beta virt. eigenvalues -- 4.70798 4.72782 4.73589 4.75793 4.76929 Beta virt. eigenvalues -- 4.78944 4.80273 4.82219 4.84582 4.87840 Beta virt. eigenvalues -- 4.91783 4.92826 4.93284 4.94188 4.95892 Beta virt. eigenvalues -- 4.97145 4.98705 5.00503 5.01675 5.03591 Beta virt. eigenvalues -- 5.05117 5.06934 5.09057 5.11879 5.12579 Beta virt. eigenvalues -- 5.14482 5.15397 5.16887 5.17323 5.18643 Beta virt. eigenvalues -- 5.19290 5.19603 5.20917 5.23102 5.24609 Beta virt. eigenvalues -- 5.24987 5.28162 5.29392 5.31654 5.34364 Beta virt. eigenvalues -- 5.35458 5.37192 5.40643 5.42698 5.46262 Beta virt. eigenvalues -- 5.46729 5.51425 5.54766 5.55449 5.57302 Beta virt. eigenvalues -- 5.59379 5.61333 5.62942 5.69622 5.71226 Beta virt. eigenvalues -- 5.74420 5.77910 5.80319 5.82880 5.85457 Beta virt. eigenvalues -- 5.87598 5.90779 5.92374 5.94121 5.96166 Beta virt. eigenvalues -- 6.00316 6.00748 6.03262 6.04424 6.06325 Beta virt. eigenvalues -- 6.11763 6.17056 6.24922 6.26018 6.27946 Beta virt. eigenvalues -- 6.30199 6.31519 6.35688 6.37416 6.41405 Beta virt. eigenvalues -- 6.42951 6.44532 6.47804 6.50065 6.52698 Beta virt. eigenvalues -- 6.56311 6.57898 6.57932 6.62180 6.66245 Beta virt. eigenvalues -- 6.67787 6.69357 6.70806 6.72439 6.75033 Beta virt. eigenvalues -- 6.76859 6.82952 6.84532 6.86523 6.90969 Beta virt. eigenvalues -- 6.92922 6.93316 6.95610 6.99241 7.00347 Beta virt. eigenvalues -- 7.04827 7.06230 7.08274 7.11721 7.17707 Beta virt. eigenvalues -- 7.21668 7.23804 7.26731 7.31109 7.32070 Beta virt. eigenvalues -- 7.35471 7.40860 7.46421 7.50127 7.58417 Beta virt. eigenvalues -- 7.75352 7.81298 7.86136 7.97801 8.22036 Beta virt. eigenvalues -- 8.32821 8.38522 13.48977 14.97019 15.45420 Beta virt. eigenvalues -- 15.53994 17.39069 17.63963 18.09226 18.41630 Beta virt. eigenvalues -- 19.00961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362303 0.378828 -0.010810 0.010007 0.021062 -0.002085 2 C 0.378828 6.151766 0.359460 0.476362 -0.247599 -0.162790 3 H -0.010810 0.359460 0.491454 -0.041980 -0.051636 -0.013219 4 H 0.010007 0.476362 -0.041980 0.396141 -0.047697 -0.011517 5 C 0.021062 -0.247599 -0.051636 -0.047697 5.929433 0.577484 6 H -0.002085 -0.162790 -0.013219 -0.011517 0.577484 0.535395 7 C -0.017943 0.080497 -0.038703 0.012083 -0.335076 -0.113476 8 H -0.000080 0.026838 0.007407 0.000222 -0.068767 -0.028544 9 H 0.002159 0.029202 0.003768 0.001481 -0.196601 -0.049419 10 C 0.001526 -0.055472 -0.015694 -0.001531 0.175646 0.015523 11 H -0.000425 -0.028456 -0.018861 0.001158 -0.002489 0.003118 12 C 0.001843 0.006065 0.004550 -0.000186 -0.028232 0.004192 13 H -0.000114 -0.000841 -0.000263 -0.000018 0.003808 0.000639 14 H 0.000109 0.000444 0.000177 0.000052 0.004776 0.000243 15 H 0.000115 0.001731 0.000499 0.000036 0.001015 0.000418 16 O -0.000833 0.090151 0.037118 -0.004838 -0.091084 -0.112486 17 O -0.001881 -0.029053 -0.001688 -0.010628 -0.062059 0.041875 18 H -0.000971 0.020833 0.002365 0.008416 -0.040559 -0.010726 19 O -0.001360 -0.026579 -0.032808 0.001830 0.025637 0.001882 20 O 0.003642 0.000657 0.008756 -0.000664 -0.003031 -0.000029 7 8 9 10 11 12 1 H -0.017943 -0.000080 0.002159 0.001526 -0.000425 0.001843 2 C 0.080497 0.026838 0.029202 -0.055472 -0.028456 0.006065 3 H -0.038703 0.007407 0.003768 -0.015694 -0.018861 0.004550 4 H 0.012083 0.000222 0.001481 -0.001531 0.001158 -0.000186 5 C -0.335076 -0.068767 -0.196601 0.175646 -0.002489 -0.028232 6 H -0.113476 -0.028544 -0.049419 0.015523 0.003118 0.004192 7 C 6.172558 0.325022 0.496297 -0.249619 -0.027890 0.061543 8 H 0.325022 0.477333 0.006735 -0.014884 0.006804 -0.034249 9 H 0.496297 0.006735 0.509041 -0.073071 0.002446 -0.009471 10 C -0.249619 -0.014884 -0.073071 5.886817 0.330476 -0.431433 11 H -0.027890 0.006804 0.002446 0.330476 0.605992 -0.174001 12 C 0.061543 -0.034249 -0.009471 -0.431433 -0.174001 6.480548 13 H -0.007687 -0.014735 -0.008981 -0.023551 -0.012574 0.394623 14 H -0.002317 0.000923 -0.009487 -0.008398 0.001995 0.407967 15 H -0.014408 -0.004447 0.002283 -0.068477 -0.039054 0.493817 16 O 0.069195 -0.001111 0.032949 -0.028696 -0.033921 0.007897 17 O -0.029853 -0.003250 -0.015120 0.001400 0.006075 -0.000462 18 H 0.018648 0.001480 0.000415 0.000169 -0.000296 0.000178 19 O 0.039058 -0.013562 0.000501 -0.011202 -0.007940 -0.018326 20 O -0.013813 -0.001450 -0.001672 -0.124770 0.068371 0.004605 13 14 15 16 17 18 1 H -0.000114 0.000109 0.000115 -0.000833 -0.001881 -0.000971 2 C -0.000841 0.000444 0.001731 0.090151 -0.029053 0.020833 3 H -0.000263 0.000177 0.000499 0.037118 -0.001688 0.002365 4 H -0.000018 0.000052 0.000036 -0.004838 -0.010628 0.008416 5 C 0.003808 0.004776 0.001015 -0.091084 -0.062059 -0.040559 6 H 0.000639 0.000243 0.000418 -0.112486 0.041875 -0.010726 7 C -0.007687 -0.002317 -0.014408 0.069195 -0.029853 0.018648 8 H -0.014735 0.000923 -0.004447 -0.001111 -0.003250 0.001480 9 H -0.008981 -0.009487 0.002283 0.032949 -0.015120 0.000415 10 C -0.023551 -0.008398 -0.068477 -0.028696 0.001400 0.000169 11 H -0.012574 0.001995 -0.039054 -0.033921 0.006075 -0.000296 12 C 0.394623 0.407967 0.493817 0.007897 -0.000462 0.000178 13 H 0.408325 -0.003951 -0.005408 0.000762 0.000212 -0.000044 14 H -0.003951 0.351726 -0.000224 -0.000061 0.000011 0.000021 15 H -0.005408 -0.000224 0.387493 0.000011 -0.000100 0.000040 16 O 0.000762 -0.000061 0.000011 8.657116 -0.212402 0.038912 17 O 0.000212 0.000011 -0.000100 -0.212402 8.500144 0.184351 18 H -0.000044 0.000021 0.000040 0.038912 0.184351 0.587852 19 O 0.019559 -0.003009 -0.005492 -0.001542 0.000683 -0.000063 20 O 0.007600 -0.003292 -0.013974 0.001384 0.000080 0.000087 19 20 1 H -0.001360 0.003642 2 C -0.026579 0.000657 3 H -0.032808 0.008756 4 H 0.001830 -0.000664 5 C 0.025637 -0.003031 6 H 0.001882 -0.000029 7 C 0.039058 -0.013813 8 H -0.013562 -0.001450 9 H 0.000501 -0.001672 10 C -0.011202 -0.124770 11 H -0.007940 0.068371 12 C -0.018326 0.004605 13 H 0.019559 0.007600 14 H -0.003009 -0.003292 15 H -0.005492 -0.013974 16 O -0.001542 0.001384 17 O 0.000683 0.000080 18 H -0.000063 0.000087 19 O 8.581365 -0.324057 20 O -0.324057 8.799813 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009827 -0.001747 -0.001720 0.000176 0.000954 -0.001196 2 C -0.001747 -0.001792 0.000868 -0.000860 -0.000992 -0.000022 3 H -0.001720 0.000868 0.000876 0.000422 0.000943 -0.000425 4 H 0.000176 -0.000860 0.000422 0.000748 0.000176 0.000428 5 C 0.000954 -0.000992 0.000943 0.000176 0.009521 0.001710 6 H -0.001196 -0.000022 -0.000425 0.000428 0.001710 -0.000838 7 C -0.002729 0.000175 -0.000237 -0.000476 -0.008580 0.001454 8 H 0.000775 0.001922 0.000273 -0.000144 -0.002180 0.000500 9 H -0.000295 -0.000601 0.000037 -0.000092 -0.000149 0.000688 10 C 0.000057 -0.002237 0.000652 0.000615 0.008517 -0.002351 11 H -0.000233 0.001716 -0.000437 0.000015 -0.001987 0.000292 12 C 0.000524 -0.000236 0.000114 -0.000037 -0.002709 -0.000752 13 H 0.000070 -0.000187 -0.000028 -0.000019 0.000157 -0.000029 14 H -0.000047 0.000259 -0.000032 0.000012 -0.000749 -0.000005 15 H 0.000132 -0.000240 0.000044 -0.000012 0.000016 -0.000062 16 O -0.000796 -0.000212 -0.000031 -0.000381 0.000496 0.000182 17 O 0.000430 0.000206 -0.000056 0.000114 -0.001053 -0.000318 18 H 0.000158 -0.000012 0.000027 0.000069 -0.000299 -0.000058 19 O -0.006159 -0.000756 -0.001151 -0.000937 -0.004491 0.001377 20 O 0.002674 0.004466 0.000824 0.000350 -0.002708 -0.000306 7 8 9 10 11 12 1 H -0.002729 0.000775 -0.000295 0.000057 -0.000233 0.000524 2 C 0.000175 0.001922 -0.000601 -0.002237 0.001716 -0.000236 3 H -0.000237 0.000273 0.000037 0.000652 -0.000437 0.000114 4 H -0.000476 -0.000144 -0.000092 0.000615 0.000015 -0.000037 5 C -0.008580 -0.002180 -0.000149 0.008517 -0.001987 -0.002709 6 H 0.001454 0.000500 0.000688 -0.002351 0.000292 -0.000752 7 C 0.026338 -0.002857 -0.001761 -0.023869 -0.003014 0.005863 8 H -0.002857 -0.006805 0.002222 0.001193 -0.002353 0.006342 9 H -0.001761 0.002222 -0.001782 -0.000092 0.001581 0.000023 10 C -0.023869 0.001193 -0.000092 0.026680 0.001013 -0.020850 11 H -0.003014 -0.002353 0.001581 0.001013 -0.002862 0.004724 12 C 0.005863 0.006342 0.000023 -0.020850 0.004724 0.025598 13 H 0.002429 0.001059 -0.000308 0.000781 0.000821 -0.002440 14 H 0.000406 -0.000509 0.000365 -0.008123 -0.002093 0.007181 15 H 0.000014 0.000734 -0.000217 0.004618 0.002380 -0.002593 16 O 0.000516 0.000429 0.000213 -0.002273 0.000136 0.000151 17 O 0.000272 0.000068 -0.000215 0.000627 -0.000089 0.000231 18 H 0.000033 -0.000015 -0.000024 0.000273 -0.000049 0.000088 19 O 0.012226 -0.002023 -0.000139 0.008542 -0.003163 -0.010215 20 O 0.000280 -0.000005 0.000183 0.002283 0.000067 -0.000121 13 14 15 16 17 18 1 H 0.000070 -0.000047 0.000132 -0.000796 0.000430 0.000158 2 C -0.000187 0.000259 -0.000240 -0.000212 0.000206 -0.000012 3 H -0.000028 -0.000032 0.000044 -0.000031 -0.000056 0.000027 4 H -0.000019 0.000012 -0.000012 -0.000381 0.000114 0.000069 5 C 0.000157 -0.000749 0.000016 0.000496 -0.001053 -0.000299 6 H -0.000029 -0.000005 -0.000062 0.000182 -0.000318 -0.000058 7 C 0.002429 0.000406 0.000014 0.000516 0.000272 0.000033 8 H 0.001059 -0.000509 0.000734 0.000429 0.000068 -0.000015 9 H -0.000308 0.000365 -0.000217 0.000213 -0.000215 -0.000024 10 C 0.000781 -0.008123 0.004618 -0.002273 0.000627 0.000273 11 H 0.000821 -0.002093 0.002380 0.000136 -0.000089 -0.000049 12 C -0.002440 0.007181 -0.002593 0.000151 0.000231 0.000088 13 H -0.000696 0.001474 -0.001092 -0.000035 0.000011 0.000009 14 H 0.001474 0.000070 0.001843 0.000110 -0.000013 -0.000009 15 H -0.001092 0.001843 -0.005000 -0.000020 0.000034 0.000017 16 O -0.000035 0.000110 -0.000020 0.002349 -0.001218 -0.000431 17 O 0.000011 -0.000013 0.000034 -0.001218 0.001036 0.000315 18 H 0.000009 -0.000009 0.000017 -0.000431 0.000315 0.000087 19 O -0.000121 0.001793 -0.004324 0.001140 -0.000420 -0.000232 20 O -0.001663 -0.000257 0.000409 -0.000324 0.000169 0.000098 19 20 1 H -0.006159 0.002674 2 C -0.000756 0.004466 3 H -0.001151 0.000824 4 H -0.000937 0.000350 5 C -0.004491 -0.002708 6 H 0.001377 -0.000306 7 C 0.012226 0.000280 8 H -0.002023 -0.000005 9 H -0.000139 0.000183 10 C 0.008542 0.002283 11 H -0.003163 0.000067 12 C -0.010215 -0.000121 13 H -0.000121 -0.001663 14 H 0.001793 -0.000257 15 H -0.004324 0.000409 16 O 0.001140 -0.000324 17 O -0.000420 0.000169 18 H -0.000232 0.000098 19 O 0.465617 -0.166677 20 O -0.166677 0.864924 Mulliken charges and spin densities: 1 2 1 H 0.254905 0.000855 2 C -1.072043 -0.000284 3 H 0.310106 0.000965 4 H 0.211271 0.000168 5 C 0.435967 -0.003408 6 H 0.323523 0.000269 7 C -0.424115 0.006482 8 H 0.332315 -0.001374 9 H 0.276546 -0.000362 10 C 0.695239 -0.003944 11 H 0.319472 -0.003535 12 C -1.171467 0.010888 13 H 0.242639 0.000193 14 H 0.262295 0.001675 15 H 0.264126 -0.003317 16 O -0.448519 0.000001 17 O -0.368335 0.000131 18 H 0.188890 0.000044 19 O -0.224576 0.289887 20 O -0.408240 0.704667 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.295760 0.001703 5 C 0.759490 -0.003140 7 C 0.184746 0.004746 10 C 1.014711 -0.007479 12 C -0.402407 0.009439 16 O -0.448519 0.000001 17 O -0.179445 0.000175 19 O -0.224576 0.289887 20 O -0.408240 0.704667 Electronic spatial extent (au): = 1503.5029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7355 Y= -0.7353 Z= 0.6606 Tot= 1.2321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2035 YY= -56.0338 ZZ= -51.3355 XY= 10.2416 XZ= -2.8780 YZ= -1.2329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0126 YY= 0.1571 ZZ= 4.8554 XY= 10.2416 XZ= -2.8780 YZ= -1.2329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4134 YYY= -1.2386 ZZZ= -7.7509 XYY= 4.7455 XXY= 2.3261 XXZ= -7.1707 XZZ= 10.8061 YZZ= 2.5041 YYZ= -0.4476 XYZ= -7.6277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.4732 YYYY= -422.3436 ZZZZ= -190.4147 XXXY= 49.7586 XXXZ= -45.0522 YYYX= -10.0142 YYYZ= 0.6880 ZZZX= -24.4456 ZZZY= -3.3237 XXYY= -291.3153 XXZZ= -212.1153 YYZZ= -103.2313 XXYZ= -11.9022 YYXZ= -3.1903 ZZXY= 0.9110 N-N= 4.975033491454D+02 E-N=-2.161916572547D+03 KE= 4.950192261631D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.49738 0.17748 0.16591 2 C(13) 0.00023 0.25380 0.09056 0.08466 3 H(1) 0.00011 0.47563 0.16972 0.15865 4 H(1) 0.00021 0.95717 0.34154 0.31928 5 C(13) -0.00028 -0.31785 -0.11342 -0.10602 6 H(1) -0.00001 -0.04605 -0.01643 -0.01536 7 C(13) 0.00030 0.33965 0.12120 0.11330 8 H(1) -0.00021 -0.93075 -0.33211 -0.31046 9 H(1) -0.00029 -1.31206 -0.46818 -0.43766 10 C(13) -0.01039 -11.68466 -4.16938 -3.89758 11 H(1) 0.00272 12.16592 4.34110 4.05811 12 C(13) 0.00628 7.06156 2.51974 2.35548 13 H(1) -0.00018 -0.80229 -0.28628 -0.26761 14 H(1) 0.00001 0.03867 0.01380 0.01290 15 H(1) -0.00030 -1.36278 -0.48627 -0.45457 16 O(17) 0.00049 -0.29952 -0.10688 -0.09991 17 O(17) -0.00011 0.06531 0.02330 0.02178 18 H(1) 0.00000 -0.00554 -0.00198 -0.00185 19 O(17) 0.04087 -24.77734 -8.84117 -8.26483 20 O(17) 0.03952 -23.95676 -8.54837 -7.99111 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003664 -0.002678 -0.000986 2 Atom 0.006580 -0.003429 -0.003150 3 Atom 0.010416 -0.004984 -0.005432 4 Atom 0.002872 -0.001413 -0.001458 5 Atom 0.004073 -0.001899 -0.002174 6 Atom 0.001860 -0.001061 -0.000799 7 Atom 0.001623 0.000162 -0.001785 8 Atom -0.000310 -0.001703 0.002013 9 Atom 0.000151 0.001591 -0.001742 10 Atom -0.002418 0.012205 -0.009787 11 Atom 0.001681 0.003922 -0.005602 12 Atom 0.000318 0.013633 -0.013952 13 Atom -0.004079 0.006263 -0.002184 14 Atom -0.002413 0.006060 -0.003647 15 Atom -0.005842 0.012640 -0.006798 16 Atom 0.002298 -0.000441 -0.001857 17 Atom 0.002053 -0.000949 -0.001104 18 Atom 0.001612 -0.000840 -0.000773 19 Atom 0.832002 -0.204216 -0.627786 20 Atom 1.498260 -0.390643 -1.107617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002554 0.004254 0.001426 2 Atom 0.001385 0.001736 0.000294 3 Atom 0.004134 -0.000606 -0.000677 4 Atom 0.000886 0.000740 0.000110 5 Atom -0.002495 0.001876 -0.000660 6 Atom -0.001086 0.001423 -0.000498 7 Atom -0.006258 0.005052 -0.003935 8 Atom -0.003706 0.005671 -0.005057 9 Atom -0.003229 0.001393 -0.001718 10 Atom -0.010620 0.002408 0.001528 11 Atom -0.013170 -0.005268 0.007091 12 Atom 0.015742 0.007269 0.005585 13 Atom 0.002868 -0.001833 -0.004981 14 Atom -0.001675 -0.000047 0.001073 15 Atom 0.004718 0.002454 0.002126 16 Atom -0.002355 -0.000103 -0.000301 17 Atom -0.001007 -0.000160 0.000100 18 Atom -0.000401 -0.000511 0.000055 19 Atom 0.970652 -0.634218 -0.350651 20 Atom 1.821590 -1.100746 -0.641668 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.926 -0.687 -0.642 -0.4992 0.7746 0.3884 1 H(1) Bbb -0.0035 -1.844 -0.658 -0.615 -0.2653 -0.5633 0.7825 Bcc 0.0071 3.769 1.345 1.257 0.8249 0.2875 0.4867 Baa -0.0036 -0.488 -0.174 -0.163 -0.0789 0.9521 -0.2955 2 C(13) Bbb -0.0034 -0.461 -0.164 -0.154 -0.2011 0.2752 0.9401 Bcc 0.0071 0.949 0.339 0.317 0.9764 0.1336 0.1697 Baa -0.0063 -3.375 -1.204 -1.126 -0.1890 0.8398 0.5089 3 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 0.1620 -0.4845 0.8597 Bcc 0.0115 6.130 2.187 2.045 0.9685 0.2449 -0.0445 Baa -0.0016 -0.865 -0.309 -0.288 -0.2486 0.7215 0.6462 4 H(1) Bbb -0.0015 -0.826 -0.295 -0.275 0.0085 -0.6655 0.7463 Bcc 0.0032 1.690 0.603 0.564 0.9686 0.1911 0.1593 Baa -0.0028 -0.377 -0.134 -0.126 0.3736 0.9148 -0.1533 5 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.1791 0.2333 0.9558 Bcc 0.0055 0.737 0.263 0.246 0.9101 -0.3296 0.2510 Baa -0.0014 -0.771 -0.275 -0.257 -0.0471 0.7382 0.6729 6 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.4792 -0.6078 0.6332 Bcc 0.0028 1.517 0.541 0.506 0.8765 -0.2926 0.3823 Baa -0.0057 -0.760 -0.271 -0.253 0.7373 0.4553 -0.4990 7 C(13) Bbb -0.0049 -0.652 -0.232 -0.217 0.0797 0.6749 0.7336 Bcc 0.0105 1.411 0.504 0.471 0.6708 -0.5807 0.4613 Baa -0.0053 -2.823 -1.007 -0.942 -0.2633 0.6853 0.6790 8 H(1) Bbb -0.0047 -2.510 -0.896 -0.837 0.7931 0.5545 -0.2521 Bcc 0.0100 5.332 1.903 1.779 0.5493 -0.4721 0.6895 Baa -0.0025 -1.323 -0.472 -0.441 -0.3944 0.0738 0.9160 9 H(1) Bbb -0.0024 -1.299 -0.463 -0.433 0.7012 0.6684 0.2481 Bcc 0.0049 2.622 0.936 0.875 -0.5939 0.7401 -0.3153 Baa -0.0119 -1.593 -0.569 -0.531 -0.5207 -0.2808 0.8062 10 C(13) Bbb -0.0059 -0.794 -0.283 -0.265 0.7164 0.3700 0.5915 Bcc 0.0178 2.387 0.852 0.796 -0.4644 0.8856 0.0085 Baa -0.0108 -5.753 -2.053 -1.919 0.5976 0.7126 -0.3676 11 H(1) Bbb -0.0084 -4.460 -1.592 -1.488 0.4963 0.0313 0.8676 Bcc 0.0191 10.213 3.644 3.407 -0.6297 0.7009 0.3349 Baa -0.0171 -2.289 -0.817 -0.763 -0.4274 0.0550 0.9024 12 C(13) Bbb -0.0089 -1.195 -0.427 -0.399 0.7141 -0.5915 0.3744 Bcc 0.0260 3.484 1.243 1.162 0.5543 0.8044 0.2135 Baa -0.0052 -2.775 -0.990 -0.926 0.8230 0.0403 0.5666 13 H(1) Bbb -0.0042 -2.248 -0.802 -0.750 -0.5135 0.4791 0.7119 Bcc 0.0094 5.023 1.792 1.675 0.2428 0.8769 -0.4149 Baa -0.0038 -2.017 -0.720 -0.673 -0.1229 -0.1282 0.9841 14 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.9751 0.1687 0.1438 Bcc 0.0065 3.463 1.236 1.155 -0.1844 0.9773 0.1043 Baa -0.0089 -4.765 -1.700 -1.589 -0.6929 0.0809 0.7165 15 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 0.6789 -0.2616 0.6861 Bcc 0.0141 7.529 2.687 2.511 0.2429 0.9618 0.1263 Baa -0.0021 0.155 0.055 0.052 0.3281 0.5858 0.7411 16 O(17) Bbb -0.0015 0.109 0.039 0.037 -0.3763 -0.6385 0.6713 Bcc 0.0037 -0.264 -0.094 -0.088 0.8665 -0.4991 0.0110 Baa -0.0013 0.092 0.033 0.031 0.2634 0.9172 -0.2988 17 O(17) Bbb -0.0011 0.079 0.028 0.027 0.1351 0.2716 0.9529 Bcc 0.0024 -0.171 -0.061 -0.057 0.9552 -0.2913 -0.0523 Baa -0.0009 -0.490 -0.175 -0.164 0.2337 0.8309 0.5049 18 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.0869 -0.5351 0.8403 Bcc 0.0018 0.950 0.339 0.317 0.9684 -0.1524 -0.1973 Baa -0.8660 62.663 22.360 20.902 0.3985 -0.1014 0.9116 19 O(17) Bbb -0.7790 56.367 20.113 18.802 -0.4134 0.8673 0.2772 Bcc 1.6450 -119.030 -42.473 -39.704 0.8187 0.4873 -0.3037 Baa -1.5229 110.198 39.321 36.758 0.5352 -0.4593 0.7089 20 O(17) Bbb -1.4778 106.931 38.156 35.668 -0.2148 0.7377 0.6401 Bcc 3.0007 -217.129 -77.477 -72.426 0.8170 0.4948 -0.2962 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.7833506 652,1.9295804498,1.3687388023\C,1.2373798497,1.4631372938,0.4951237796 \H,0.6497029281,1.7426278087,-0.3789801899\H,2.2450702863,1.8596544234 ,0.3847558318\C,1.2813961261,-0.0442783846,0.6695903905\H,1.951577073, -0.2971880074,1.4960052044\C,-0.0670271288,-0.7036427754,0.937973412\H ,-0.4306485398,-0.3779913417,1.9146847071\H,0.0937264994,-1.7799758693 ,1.002802634\C,-1.1547507142,-0.4454240702,-0.0930261414\H,-0.74058723 07,-0.3210432997,-1.0926289424\C,-2.243773622,-1.4963322097,-0.0901970 371\H,-2.6495692298,-1.6288668961,0.9134112726\H,-1.8335623577,-2.4474 524437,-0.4277195746\H,-3.0483144574,-1.2066296507,-0.7633574021\O,1.7 669774572,-0.7063377439,-0.4991928082\O,3.1351376157,-0.3635019717,-0. 6780183269\H,3.0922218685,0.2339173071,-1.4313791924\O,-1.7483545612,0 .8458062361,0.2590440175\O,-2.4241195276,1.359360145,-0.7245494367\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.864782\S2=0.754631\S2-1=0.\S2 A=0.750014\RMSD=3.936e-09\RMSF=1.922e-05\Dipole=0.2865041,-0.2954629,0 .2561331\Quadrupole=-3.4838506,-0.1620913,3.6459418,7.6782599,-2.06147 22,-0.9650267\PG=C01 [X(C5H11O4)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 1 days 20 hours 39 minutes 45.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:41:36 2017. 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: "24-hp-rs-r036.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7833506652,1.9295804498,1.3687388023 C,0,1.2373798497,1.4631372938,0.4951237796 H,0,0.6497029281,1.7426278087,-0.3789801899 H,0,2.2450702863,1.8596544234,0.3847558318 C,0,1.2813961261,-0.0442783846,0.6695903905 H,0,1.951577073,-0.2971880074,1.4960052044 C,0,-0.0670271288,-0.7036427754,0.937973412 H,0,-0.4306485398,-0.3779913417,1.9146847071 H,0,0.0937264994,-1.7799758693,1.002802634 C,0,-1.1547507142,-0.4454240702,-0.0930261414 H,0,-0.7405872307,-0.3210432997,-1.0926289424 C,0,-2.243773622,-1.4963322097,-0.0901970371 H,0,-2.6495692298,-1.6288668961,0.9134112726 H,0,-1.8335623577,-2.4474524437,-0.4277195746 H,0,-3.0483144574,-1.2066296507,-0.7633574021 O,0,1.7669774572,-0.7063377439,-0.4991928082 O,0,3.1351376157,-0.3635019717,-0.6780183269 H,0,3.0922218685,0.2339173071,-1.4313791924 O,0,-1.7483545612,0.8458062361,0.2590440175 O,0,-2.4241195276,1.359360145,-0.7245494367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5248 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5208 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4641 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4218 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9781 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1286 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1851 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9343 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2528 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2746 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5258 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.0851 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0902 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.9933 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6268 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.1361 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8428 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.8782 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.0883 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8797 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.5176 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.265 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6921 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2974 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.0638 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7722 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9119 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.6758 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7227 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5553 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2407 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.609 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0555 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6108 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.56 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.8426 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1759 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.4972 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.3661 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 175.1178 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 174.7781 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.3586 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.3931 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 53.7917 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 175.655 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -65.5933 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -66.6354 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 177.7413 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 56.0989 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 56.0522 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -59.5712 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 178.7865 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 170.2651 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 54.6418 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -67.0005 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 66.8247 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -53.6685 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -168.1417 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 31.7347 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 157.6693 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -83.2001 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 154.6395 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -79.426 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 39.7046 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -89.702 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 36.2325 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 155.3631 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.8895 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -66.8757 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.6561 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 179.3128 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 59.5476 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.9206 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.7282 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 175.5066 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.0384 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.3471 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 43.5276 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -75.527 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -107.0676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.783351 1.929580 1.368739 2 6 0 1.237380 1.463137 0.495124 3 1 0 0.649703 1.742628 -0.378980 4 1 0 2.245070 1.859654 0.384756 5 6 0 1.281396 -0.044278 0.669590 6 1 0 1.951577 -0.297188 1.496005 7 6 0 -0.067027 -0.703643 0.937973 8 1 0 -0.430649 -0.377991 1.914685 9 1 0 0.093726 -1.779976 1.002803 10 6 0 -1.154751 -0.445424 -0.093026 11 1 0 -0.740587 -0.321043 -1.092629 12 6 0 -2.243774 -1.496332 -0.090197 13 1 0 -2.649569 -1.628867 0.913411 14 1 0 -1.833562 -2.447452 -0.427720 15 1 0 -3.048314 -1.206630 -0.763357 16 8 0 1.766977 -0.706338 -0.499193 17 8 0 3.135138 -0.363502 -0.678018 18 1 0 3.092222 0.233917 -1.431379 19 8 0 -1.748355 0.845806 0.259044 20 8 0 -2.424120 1.359360 -0.724549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089456 0.000000 3 H 1.762763 1.089742 0.000000 4 H 1.763444 1.088507 1.772621 0.000000 5 C 2.152435 1.518117 2.166003 2.152849 0.000000 6 H 2.517826 2.147228 3.061257 2.443969 1.093649 7 C 2.800458 2.567592 2.869200 3.496046 1.524807 8 H 2.663970 2.861333 3.305311 3.808833 2.143063 9 H 3.790818 3.476128 3.824548 4.272841 2.129374 10 C 3.396121 3.116218 2.850508 4.135268 2.584050 11 H 3.666882 3.101066 2.588617 3.981490 2.696374 12 C 4.798839 4.606462 4.352754 5.624762 3.887487 13 H 4.965361 4.984358 4.891058 6.033801 4.245334 14 H 5.406840 5.057177 4.870909 5.987197 4.084397 15 H 5.391039 5.203711 4.745650 6.224161 4.706463 16 O 3.377093 2.444537 2.694473 2.755767 1.428344 17 O 3.870187 2.883463 3.271482 2.619949 2.313938 18 H 4.005848 2.943269 3.057720 2.580510 2.787572 19 O 2.969094 3.058013 2.638568 4.122030 3.184366 20 O 3.872321 3.860693 3.116841 4.825162 4.200556 6 7 8 9 10 6 H 0.000000 7 C 2.133394 0.000000 8 H 2.420087 1.091895 0.000000 9 H 2.427657 1.090201 1.752729 0.000000 10 C 3.492315 1.520783 2.135363 2.130860 0.000000 11 H 3.734882 2.173341 3.023779 2.686149 1.089132 12 C 4.642731 2.534505 2.925348 2.595960 1.513402 13 H 4.825280 2.743386 2.736941 2.748908 2.155907 14 H 4.759373 2.833132 3.426032 2.491257 2.140309 15 H 5.561539 3.469236 3.835456 3.649722 2.148107 16 O 2.045066 2.330027 3.280880 2.491678 2.961341 17 O 2.476205 3.602913 4.408758 3.752564 4.330366 18 H 3.186334 4.058781 4.897059 4.355684 4.504383 19 O 4.065219 2.385078 2.444417 3.292593 1.464102 20 O 5.178970 3.546244 3.736024 4.379352 2.295074 11 12 13 14 15 11 H 0.000000 12 C 2.155399 0.000000 13 H 3.062485 1.090626 0.000000 14 H 2.481595 1.089415 1.770475 0.000000 15 H 2.493650 1.088282 1.774496 1.768592 0.000000 16 O 2.605475 4.108223 4.727832 4.000059 4.848413 17 O 3.898070 5.528248 6.131609 5.393837 6.241252 18 H 3.887565 5.767615 6.475814 5.697405 6.342524 19 O 2.050403 2.419302 2.713741 3.365183 2.635848 20 O 2.406973 2.930854 3.415149 3.863766 2.641104 16 17 18 19 20 16 O 0.000000 17 O 1.421751 0.000000 18 H 1.873319 0.962447 0.000000 19 O 3.916840 5.117520 5.163634 0.000000 20 O 4.677947 5.820289 5.674174 1.299174 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.729953 1.955629 1.351580 2 6 0 1.201290 1.495103 0.484013 3 1 0 0.617281 1.760966 -0.396775 4 1 0 2.202483 1.909993 0.382399 5 6 0 1.271593 -0.010700 0.663719 6 1 0 1.938069 -0.248593 1.497556 7 6 0 -0.066947 -0.694264 0.920793 8 1 0 -0.446307 -0.372510 1.892798 9 1 0 0.113144 -1.767216 0.990651 10 6 0 -1.148927 -0.459458 -0.121784 11 1 0 -0.727178 -0.330388 -1.117614 12 6 0 -2.218187 -1.530462 -0.126422 13 1 0 -2.631457 -1.667517 0.873522 14 1 0 -1.787001 -2.474784 -0.456814 15 1 0 -3.021209 -1.257825 -0.808466 16 8 0 1.781063 -0.667108 -0.498062 17 8 0 3.144328 -0.299378 -0.664376 18 1 0 3.097839 0.294870 -1.420030 19 8 0 -1.769936 0.821540 0.220247 20 8 0 -2.445272 1.319454 -0.771648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6885295 0.9015107 0.7885704 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.5154906668 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 = 497.5033491454 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r036.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 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864781952 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10431544D+03 **** Warning!!: The largest beta MO coefficient is 0.10407245D+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= 7.31D-14 1.59D-09 XBig12= 6.17D+01 1.06D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.26D+00 3.16D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.82D-01 9.02D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-02 7.18D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-04 9.92D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-06 9.67D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-08 8.69D-06. 38 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-10 9.60D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-12 7.12D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 8.94D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-15 2.99D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-15 5.75D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D-15 7.11D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 83.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37283 -19.32148 -19.31804 -19.31597 -10.35922 Alpha occ. eigenvalues -- -10.35187 -10.30569 -10.29108 -10.28207 -1.30824 Alpha occ. eigenvalues -- -1.24296 -1.02981 -0.99265 -0.88591 -0.85761 Alpha occ. eigenvalues -- -0.80537 -0.72480 -0.68646 -0.64761 -0.62167 Alpha occ. eigenvalues -- -0.60195 -0.58637 -0.56451 -0.55694 -0.54342 Alpha occ. eigenvalues -- -0.51790 -0.49566 -0.48763 -0.48359 -0.47418 Alpha occ. eigenvalues -- -0.46305 -0.44221 -0.42905 -0.39365 -0.36778 Alpha occ. eigenvalues -- -0.36384 -0.36170 Alpha virt. eigenvalues -- 0.03001 0.03266 0.03661 0.04444 0.05182 Alpha virt. eigenvalues -- 0.05443 0.05690 0.06295 0.07325 0.07810 Alpha virt. eigenvalues -- 0.07965 0.09839 0.10181 0.10885 0.11386 Alpha virt. eigenvalues -- 0.11511 0.11864 0.12408 0.12855 0.13226 Alpha virt. eigenvalues -- 0.13626 0.14045 0.14309 0.14418 0.15067 Alpha virt. eigenvalues -- 0.15322 0.15761 0.16219 0.17135 0.18220 Alpha virt. eigenvalues -- 0.18528 0.19040 0.19558 0.19902 0.20124 Alpha virt. eigenvalues -- 0.20551 0.21699 0.22173 0.22315 0.22593 Alpha virt. eigenvalues -- 0.23359 0.23937 0.24092 0.24435 0.25304 Alpha virt. eigenvalues -- 0.25972 0.26691 0.27089 0.27653 0.27693 Alpha virt. eigenvalues -- 0.28151 0.28372 0.29042 0.29608 0.30486 Alpha virt. eigenvalues -- 0.30734 0.32251 0.32755 0.32993 0.33319 Alpha virt. eigenvalues -- 0.33850 0.34088 0.34397 0.34949 0.35559 Alpha virt. eigenvalues -- 0.35882 0.36465 0.36876 0.37533 0.37838 Alpha virt. eigenvalues -- 0.38094 0.38643 0.39351 0.39984 0.40080 Alpha virt. eigenvalues -- 0.40517 0.41007 0.41716 0.41824 0.42256 Alpha virt. eigenvalues -- 0.43165 0.43718 0.43818 0.44430 0.44715 Alpha virt. eigenvalues -- 0.45538 0.45862 0.46018 0.47076 0.47302 Alpha virt. eigenvalues -- 0.48010 0.48423 0.48883 0.49436 0.49930 Alpha virt. eigenvalues -- 0.50367 0.50516 0.51350 0.51626 0.52464 Alpha virt. eigenvalues -- 0.52868 0.53357 0.54673 0.54731 0.55041 Alpha virt. eigenvalues -- 0.55293 0.56423 0.56997 0.57690 0.58310 Alpha virt. eigenvalues -- 0.59631 0.59807 0.60488 0.60627 0.61573 Alpha virt. eigenvalues -- 0.61981 0.62227 0.63067 0.64211 0.64677 Alpha virt. eigenvalues -- 0.65180 0.65511 0.67178 0.68169 0.69734 Alpha virt. eigenvalues -- 0.70117 0.70985 0.71441 0.72143 0.72752 Alpha virt. eigenvalues -- 0.73606 0.74396 0.75014 0.75514 0.75671 Alpha virt. eigenvalues -- 0.76520 0.77143 0.78315 0.79320 0.79836 Alpha virt. eigenvalues -- 0.80511 0.81523 0.81688 0.82403 0.83144 Alpha virt. eigenvalues -- 0.83360 0.84011 0.84174 0.85057 0.85607 Alpha virt. eigenvalues -- 0.86421 0.87326 0.88415 0.88560 0.88642 Alpha virt. eigenvalues -- 0.89784 0.90291 0.90849 0.91008 0.91537 Alpha virt. eigenvalues -- 0.92526 0.93547 0.94285 0.95023 0.95366 Alpha virt. eigenvalues -- 0.95611 0.96179 0.96441 0.97486 0.98076 Alpha virt. eigenvalues -- 0.98369 0.99559 0.99829 1.00524 1.00989 Alpha virt. eigenvalues -- 1.02387 1.02671 1.03073 1.03277 1.03995 Alpha virt. eigenvalues -- 1.04472 1.05515 1.06416 1.06819 1.07722 Alpha virt. eigenvalues -- 1.08033 1.08758 1.09489 1.10102 1.10872 Alpha virt. eigenvalues -- 1.11614 1.12076 1.13077 1.13814 1.14433 Alpha virt. eigenvalues -- 1.15398 1.15915 1.16560 1.17089 1.17383 Alpha virt. eigenvalues -- 1.18913 1.19517 1.20046 1.20629 1.21410 Alpha virt. eigenvalues -- 1.22191 1.23180 1.23222 1.24447 1.26399 Alpha virt. eigenvalues -- 1.27254 1.28166 1.28701 1.28863 1.29983 Alpha virt. eigenvalues -- 1.30951 1.31568 1.32136 1.33756 1.34648 Alpha virt. eigenvalues -- 1.34853 1.36167 1.37216 1.37624 1.37738 Alpha virt. eigenvalues -- 1.38089 1.39053 1.39923 1.40798 1.41462 Alpha virt. eigenvalues -- 1.43309 1.44006 1.44208 1.44958 1.45826 Alpha virt. eigenvalues -- 1.46640 1.47155 1.47522 1.49241 1.49839 Alpha virt. eigenvalues -- 1.51587 1.51780 1.52271 1.53326 1.54349 Alpha virt. eigenvalues -- 1.54552 1.55359 1.55753 1.56151 1.56608 Alpha virt. eigenvalues -- 1.57655 1.58313 1.58742 1.59149 1.60010 Alpha virt. eigenvalues -- 1.60444 1.62872 1.63518 1.63995 1.64588 Alpha virt. eigenvalues -- 1.65319 1.65612 1.66730 1.67178 1.68170 Alpha virt. eigenvalues -- 1.68955 1.69421 1.70109 1.71255 1.71892 Alpha virt. eigenvalues -- 1.73243 1.73846 1.75033 1.76383 1.76938 Alpha virt. eigenvalues -- 1.77710 1.78104 1.80044 1.80495 1.80933 Alpha virt. eigenvalues -- 1.82018 1.82454 1.83766 1.84991 1.85957 Alpha virt. eigenvalues -- 1.86071 1.86883 1.87419 1.89478 1.89777 Alpha virt. eigenvalues -- 1.90895 1.92106 1.92645 1.94475 1.95347 Alpha virt. eigenvalues -- 1.95631 1.96979 1.97704 1.98067 1.98752 Alpha virt. eigenvalues -- 2.01399 2.02643 2.03742 2.04445 2.05860 Alpha virt. eigenvalues -- 2.06964 2.08003 2.09000 2.09092 2.10763 Alpha virt. eigenvalues -- 2.11093 2.12418 2.12992 2.13338 2.14679 Alpha virt. eigenvalues -- 2.15800 2.17721 2.18758 2.19005 2.19581 Alpha virt. eigenvalues -- 2.21041 2.22606 2.23493 2.24682 2.25160 Alpha virt. eigenvalues -- 2.26326 2.26829 2.27086 2.29629 2.31191 Alpha virt. eigenvalues -- 2.31920 2.33156 2.33806 2.35550 2.35963 Alpha virt. eigenvalues -- 2.38133 2.38721 2.39576 2.41031 2.41704 Alpha virt. eigenvalues -- 2.43249 2.44392 2.45301 2.47138 2.47641 Alpha virt. eigenvalues -- 2.50040 2.50740 2.52588 2.54928 2.55979 Alpha virt. eigenvalues -- 2.57425 2.58087 2.59081 2.60365 2.62754 Alpha virt. eigenvalues -- 2.64620 2.66682 2.68874 2.70078 2.70777 Alpha virt. eigenvalues -- 2.71758 2.73529 2.75182 2.75877 2.78280 Alpha virt. eigenvalues -- 2.81236 2.82770 2.86316 2.86762 2.87649 Alpha virt. eigenvalues -- 2.89512 2.92336 2.93849 2.96799 2.98106 Alpha virt. eigenvalues -- 3.00638 3.03518 3.04278 3.06044 3.09260 Alpha virt. eigenvalues -- 3.10437 3.13701 3.15050 3.15427 3.18658 Alpha virt. eigenvalues -- 3.21384 3.23063 3.24974 3.27493 3.27717 Alpha virt. eigenvalues -- 3.28531 3.30372 3.32381 3.33661 3.35241 Alpha virt. eigenvalues -- 3.37290 3.39087 3.41515 3.42350 3.44673 Alpha virt. eigenvalues -- 3.45231 3.45954 3.46252 3.48093 3.49960 Alpha virt. eigenvalues -- 3.50686 3.50963 3.52125 3.53165 3.54688 Alpha virt. eigenvalues -- 3.55959 3.57462 3.58489 3.59341 3.60651 Alpha virt. eigenvalues -- 3.61993 3.64333 3.64983 3.66738 3.67678 Alpha virt. eigenvalues -- 3.68052 3.70965 3.71697 3.72260 3.73498 Alpha virt. eigenvalues -- 3.74637 3.76847 3.77294 3.77637 3.80211 Alpha virt. eigenvalues -- 3.80571 3.82049 3.84980 3.85460 3.87211 Alpha virt. eigenvalues -- 3.89213 3.90812 3.92995 3.93349 3.93954 Alpha virt. eigenvalues -- 3.95327 3.96741 3.99190 4.00538 4.01195 Alpha virt. eigenvalues -- 4.02319 4.03733 4.04191 4.05694 4.06739 Alpha virt. eigenvalues -- 4.07826 4.08686 4.10327 4.11294 4.13025 Alpha virt. eigenvalues -- 4.14720 4.15072 4.16022 4.18497 4.19081 Alpha virt. eigenvalues -- 4.21200 4.22957 4.23355 4.25724 4.28035 Alpha virt. eigenvalues -- 4.28842 4.30451 4.31716 4.31956 4.34106 Alpha virt. eigenvalues -- 4.35656 4.36462 4.37728 4.41000 4.42155 Alpha virt. eigenvalues -- 4.44583 4.46089 4.46373 4.48302 4.49681 Alpha virt. eigenvalues -- 4.51189 4.52159 4.52758 4.54637 4.56369 Alpha virt. eigenvalues -- 4.57755 4.60028 4.61682 4.62379 4.63558 Alpha virt. eigenvalues -- 4.64894 4.65781 4.67383 4.69250 4.70572 Alpha virt. eigenvalues -- 4.72554 4.73180 4.75626 4.76894 4.78824 Alpha virt. eigenvalues -- 4.79807 4.81943 4.84459 4.87453 4.91580 Alpha virt. eigenvalues -- 4.92746 4.93108 4.94094 4.95823 4.97063 Alpha virt. eigenvalues -- 4.98627 5.00422 5.01632 5.03548 5.04995 Alpha virt. eigenvalues -- 5.06832 5.08922 5.11795 5.12544 5.14444 Alpha virt. eigenvalues -- 5.15273 5.16867 5.17205 5.18577 5.19208 Alpha virt. eigenvalues -- 5.19486 5.20844 5.23025 5.24591 5.24892 Alpha virt. eigenvalues -- 5.28145 5.29327 5.31559 5.34309 5.35427 Alpha virt. eigenvalues -- 5.37155 5.40605 5.42675 5.46168 5.46690 Alpha virt. eigenvalues -- 5.51378 5.54725 5.55412 5.57242 5.59333 Alpha virt. eigenvalues -- 5.61292 5.62857 5.69553 5.71147 5.74349 Alpha virt. eigenvalues -- 5.77749 5.79928 5.82277 5.85254 5.87358 Alpha virt. eigenvalues -- 5.90449 5.92145 5.93628 5.95733 5.99608 Alpha virt. eigenvalues -- 6.00321 6.02774 6.03351 6.06245 6.11288 Alpha virt. eigenvalues -- 6.17023 6.21878 6.24410 6.26575 6.26888 Alpha virt. eigenvalues -- 6.30836 6.35308 6.36658 6.41065 6.42416 Alpha virt. eigenvalues -- 6.43417 6.47353 6.49032 6.51467 6.55417 Alpha virt. eigenvalues -- 6.57331 6.57812 6.61998 6.64295 6.67413 Alpha virt. eigenvalues -- 6.68788 6.69538 6.71729 6.73326 6.76721 Alpha virt. eigenvalues -- 6.79435 6.81067 6.83069 6.90416 6.92831 Alpha virt. eigenvalues -- 6.92968 6.94796 6.99129 6.99774 7.01017 Alpha virt. eigenvalues -- 7.04693 7.07610 7.11519 7.15699 7.20477 Alpha virt. eigenvalues -- 7.21003 7.25788 7.29114 7.31196 7.35423 Alpha virt. eigenvalues -- 7.39352 7.46203 7.47262 7.58403 7.75326 Alpha virt. eigenvalues -- 7.80588 7.85822 7.96526 8.22032 8.31786 Alpha virt. eigenvalues -- 8.38508 13.46142 14.96827 15.45417 15.52808 Alpha virt. eigenvalues -- 17.39063 17.63952 18.09224 18.41622 19.00954 Beta occ. eigenvalues -- -19.36382 -19.31803 -19.31597 -19.30477 -10.35956 Beta occ. eigenvalues -- -10.35187 -10.30568 -10.29080 -10.28207 -1.27976 Beta occ. eigenvalues -- -1.24295 -1.02918 -0.96865 -0.87537 -0.85031 Beta occ. eigenvalues -- -0.80494 -0.71906 -0.68486 -0.64497 -0.60672 Beta occ. eigenvalues -- -0.58509 -0.57377 -0.56135 -0.54185 -0.53013 Beta occ. eigenvalues -- -0.51154 -0.48913 -0.48382 -0.47922 -0.47121 Beta occ. eigenvalues -- -0.45190 -0.43910 -0.42026 -0.39359 -0.36231 Beta occ. eigenvalues -- -0.34844 Beta virt. eigenvalues -- -0.03186 0.03013 0.03287 0.03706 0.04463 Beta virt. eigenvalues -- 0.05195 0.05482 0.05757 0.06390 0.07353 Beta virt. eigenvalues -- 0.07850 0.08056 0.09858 0.10197 0.10903 Beta virt. eigenvalues -- 0.11421 0.11585 0.11903 0.12437 0.12894 Beta virt. eigenvalues -- 0.13295 0.13657 0.14101 0.14329 0.14625 Beta virt. eigenvalues -- 0.15106 0.15348 0.15787 0.16248 0.17247 Beta virt. eigenvalues -- 0.18280 0.18615 0.19064 0.19640 0.20099 Beta virt. eigenvalues -- 0.20300 0.20570 0.21788 0.22321 0.22600 Beta virt. eigenvalues -- 0.22842 0.23437 0.24095 0.24122 0.24683 Beta virt. eigenvalues -- 0.25394 0.26080 0.26722 0.27254 0.27732 Beta virt. eigenvalues -- 0.27816 0.28251 0.28664 0.29115 0.29727 Beta virt. eigenvalues -- 0.30534 0.30815 0.32327 0.32827 0.33046 Beta virt. eigenvalues -- 0.33340 0.33876 0.34131 0.34476 0.34925 Beta virt. eigenvalues -- 0.35568 0.35931 0.36498 0.36892 0.37602 Beta virt. eigenvalues -- 0.37899 0.38129 0.38724 0.39411 0.39999 Beta virt. eigenvalues -- 0.40111 0.40532 0.41052 0.41734 0.41857 Beta virt. eigenvalues -- 0.42303 0.43189 0.43737 0.43848 0.44439 Beta virt. eigenvalues -- 0.44736 0.45608 0.45972 0.46124 0.47079 Beta virt. eigenvalues -- 0.47322 0.48077 0.48441 0.48894 0.49447 Beta virt. eigenvalues -- 0.49959 0.50380 0.50528 0.51376 0.51659 Beta virt. eigenvalues -- 0.52472 0.52903 0.53381 0.54714 0.54773 Beta virt. eigenvalues -- 0.55098 0.55294 0.56494 0.57005 0.57721 Beta virt. eigenvalues -- 0.58389 0.59687 0.59871 0.60501 0.60643 Beta virt. eigenvalues -- 0.61630 0.62020 0.62301 0.63121 0.64275 Beta virt. eigenvalues -- 0.64693 0.65290 0.65576 0.67219 0.68297 Beta virt. eigenvalues -- 0.69788 0.70148 0.71087 0.71452 0.72221 Beta virt. eigenvalues -- 0.72793 0.73661 0.74426 0.75069 0.75541 Beta virt. eigenvalues -- 0.75809 0.76553 0.77278 0.78438 0.79648 Beta virt. eigenvalues -- 0.80054 0.80551 0.81586 0.81750 0.82449 Beta virt. eigenvalues -- 0.83190 0.83458 0.84142 0.84186 0.85112 Beta virt. eigenvalues -- 0.85926 0.86492 0.87352 0.88446 0.88673 Beta virt. eigenvalues -- 0.88788 0.89854 0.90321 0.90892 0.91095 Beta virt. eigenvalues -- 0.91632 0.92629 0.93634 0.94412 0.95051 Beta virt. eigenvalues -- 0.95447 0.95662 0.96238 0.96524 0.97553 Beta virt. eigenvalues -- 0.98131 0.98538 0.99610 0.99885 1.00575 Beta virt. eigenvalues -- 1.01031 1.02574 1.02738 1.03136 1.03332 Beta virt. eigenvalues -- 1.04013 1.04523 1.05562 1.06576 1.06875 Beta virt. eigenvalues -- 1.07781 1.08164 1.08817 1.09500 1.10121 Beta virt. eigenvalues -- 1.10933 1.11751 1.12146 1.13113 1.13844 Beta virt. eigenvalues -- 1.14471 1.15430 1.15987 1.16609 1.17142 Beta virt. eigenvalues -- 1.17450 1.19024 1.19552 1.20108 1.20676 Beta virt. eigenvalues -- 1.21433 1.22197 1.23280 1.23292 1.24519 Beta virt. eigenvalues -- 1.26435 1.27276 1.28205 1.28757 1.28900 Beta virt. eigenvalues -- 1.30004 1.30989 1.31613 1.32216 1.33797 Beta virt. eigenvalues -- 1.34666 1.34927 1.36263 1.37264 1.37748 Beta virt. eigenvalues -- 1.37812 1.38361 1.39132 1.39962 1.40861 Beta virt. eigenvalues -- 1.41624 1.43424 1.44116 1.44269 1.45049 Beta virt. eigenvalues -- 1.45958 1.46896 1.47350 1.47652 1.49341 Beta virt. eigenvalues -- 1.49880 1.51686 1.51817 1.52368 1.53374 Beta virt. eigenvalues -- 1.54511 1.54621 1.55442 1.55770 1.56216 Beta virt. eigenvalues -- 1.56749 1.57714 1.58321 1.58790 1.59268 Beta virt. eigenvalues -- 1.60081 1.60561 1.62926 1.63592 1.64055 Beta virt. eigenvalues -- 1.64618 1.65327 1.65639 1.66806 1.67236 Beta virt. eigenvalues -- 1.68214 1.69045 1.69474 1.70214 1.71307 Beta virt. eigenvalues -- 1.72001 1.73343 1.73946 1.75103 1.76420 Beta virt. eigenvalues -- 1.77002 1.77792 1.78210 1.80136 1.80540 Beta virt. eigenvalues -- 1.81009 1.82116 1.82477 1.83814 1.85083 Beta virt. eigenvalues -- 1.86046 1.86171 1.86949 1.87470 1.89514 Beta virt. eigenvalues -- 1.89850 1.90928 1.92188 1.92724 1.94572 Beta virt. eigenvalues -- 1.95399 1.95684 1.97136 1.97780 1.98213 Beta virt. eigenvalues -- 1.98971 2.01499 2.02708 2.04081 2.04645 Beta virt. eigenvalues -- 2.05923 2.07183 2.08265 2.09105 2.09353 Beta virt. eigenvalues -- 2.11049 2.11859 2.12748 2.13215 2.13723 Beta virt. eigenvalues -- 2.14916 2.16293 2.18044 2.19008 2.19348 Beta virt. eigenvalues -- 2.19700 2.21312 2.23135 2.24119 2.24949 Beta virt. eigenvalues -- 2.25372 2.26688 2.27021 2.27273 2.29909 Beta virt. eigenvalues -- 2.31630 2.32211 2.33340 2.34078 2.36031 Beta virt. eigenvalues -- 2.36217 2.38471 2.38851 2.39771 2.41137 Beta virt. eigenvalues -- 2.41881 2.43611 2.44581 2.45735 2.47348 Beta virt. eigenvalues -- 2.48143 2.50197 2.50991 2.52910 2.55146 Beta virt. eigenvalues -- 2.56213 2.57613 2.58400 2.59299 2.60633 Beta virt. eigenvalues -- 2.62945 2.64684 2.67028 2.69108 2.70404 Beta virt. eigenvalues -- 2.70860 2.72071 2.73633 2.75454 2.76012 Beta virt. eigenvalues -- 2.78516 2.81484 2.82905 2.86679 2.87041 Beta virt. eigenvalues -- 2.87840 2.89569 2.92653 2.94041 2.96974 Beta virt. eigenvalues -- 2.98281 3.00869 3.03689 3.04860 3.06187 Beta virt. eigenvalues -- 3.09504 3.10618 3.13799 3.15291 3.15613 Beta virt. eigenvalues -- 3.18741 3.21674 3.23424 3.25238 3.27698 Beta virt. eigenvalues -- 3.27906 3.28648 3.30655 3.32816 3.33893 Beta virt. eigenvalues -- 3.35593 3.37655 3.39262 3.41568 3.42453 Beta virt. eigenvalues -- 3.44733 3.45291 3.46113 3.46352 3.48139 Beta virt. eigenvalues -- 3.50043 3.50782 3.51093 3.52230 3.53267 Beta virt. eigenvalues -- 3.54742 3.56092 3.57568 3.58542 3.59380 Beta virt. eigenvalues -- 3.60759 3.62056 3.64425 3.65012 3.66787 Beta virt. eigenvalues -- 3.67716 3.68139 3.71025 3.71758 3.72329 Beta virt. eigenvalues -- 3.73515 3.74675 3.77001 3.77330 3.77691 Beta virt. eigenvalues -- 3.80230 3.80590 3.82090 3.85044 3.85477 Beta virt. eigenvalues -- 3.87276 3.89273 3.90930 3.93058 3.93374 Beta virt. eigenvalues -- 3.94064 3.95403 3.96769 3.99274 4.00725 Beta virt. eigenvalues -- 4.01298 4.02385 4.03779 4.04244 4.05753 Beta virt. eigenvalues -- 4.06786 4.07877 4.08810 4.10387 4.11391 Beta virt. eigenvalues -- 4.13097 4.14821 4.15132 4.16074 4.18586 Beta virt. eigenvalues -- 4.19209 4.21326 4.22989 4.23447 4.25788 Beta virt. eigenvalues -- 4.28129 4.28976 4.30518 4.31808 4.32519 Beta virt. eigenvalues -- 4.34536 4.35969 4.36915 4.38229 4.41165 Beta virt. eigenvalues -- 4.42233 4.44862 4.46254 4.46459 4.48506 Beta virt. eigenvalues -- 4.50338 4.51358 4.52256 4.53160 4.55955 Beta virt. eigenvalues -- 4.56548 4.57778 4.60163 4.61809 4.62560 Beta virt. eigenvalues -- 4.63750 4.65132 4.65867 4.67495 4.69774 Beta virt. eigenvalues -- 4.70798 4.72782 4.73589 4.75793 4.76929 Beta virt. eigenvalues -- 4.78944 4.80273 4.82219 4.84582 4.87840 Beta virt. eigenvalues -- 4.91783 4.92826 4.93284 4.94188 4.95892 Beta virt. eigenvalues -- 4.97145 4.98705 5.00503 5.01675 5.03591 Beta virt. eigenvalues -- 5.05117 5.06934 5.09057 5.11879 5.12579 Beta virt. eigenvalues -- 5.14482 5.15397 5.16887 5.17323 5.18643 Beta virt. eigenvalues -- 5.19290 5.19603 5.20916 5.23102 5.24609 Beta virt. eigenvalues -- 5.24987 5.28162 5.29392 5.31654 5.34364 Beta virt. eigenvalues -- 5.35458 5.37192 5.40643 5.42698 5.46262 Beta virt. eigenvalues -- 5.46729 5.51425 5.54766 5.55449 5.57302 Beta virt. eigenvalues -- 5.59379 5.61333 5.62942 5.69622 5.71226 Beta virt. eigenvalues -- 5.74420 5.77910 5.80319 5.82880 5.85457 Beta virt. eigenvalues -- 5.87598 5.90779 5.92374 5.94121 5.96166 Beta virt. eigenvalues -- 6.00316 6.00748 6.03262 6.04424 6.06325 Beta virt. eigenvalues -- 6.11763 6.17056 6.24922 6.26018 6.27946 Beta virt. eigenvalues -- 6.30199 6.31519 6.35688 6.37416 6.41405 Beta virt. eigenvalues -- 6.42951 6.44532 6.47804 6.50065 6.52698 Beta virt. eigenvalues -- 6.56311 6.57898 6.57932 6.62180 6.66245 Beta virt. eigenvalues -- 6.67787 6.69357 6.70806 6.72439 6.75033 Beta virt. eigenvalues -- 6.76859 6.82952 6.84532 6.86523 6.90969 Beta virt. eigenvalues -- 6.92922 6.93316 6.95610 6.99241 7.00347 Beta virt. eigenvalues -- 7.04827 7.06230 7.08274 7.11721 7.17707 Beta virt. eigenvalues -- 7.21668 7.23804 7.26731 7.31109 7.32070 Beta virt. eigenvalues -- 7.35471 7.40860 7.46421 7.50127 7.58417 Beta virt. eigenvalues -- 7.75352 7.81298 7.86136 7.97801 8.22036 Beta virt. eigenvalues -- 8.32821 8.38522 13.48977 14.97019 15.45420 Beta virt. eigenvalues -- 15.53994 17.39069 17.63963 18.09226 18.41630 Beta virt. eigenvalues -- 19.00961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362303 0.378828 -0.010810 0.010007 0.021062 -0.002085 2 C 0.378828 6.151766 0.359460 0.476362 -0.247599 -0.162790 3 H -0.010810 0.359460 0.491454 -0.041980 -0.051636 -0.013218 4 H 0.010007 0.476362 -0.041980 0.396141 -0.047697 -0.011518 5 C 0.021062 -0.247599 -0.051636 -0.047697 5.929432 0.577484 6 H -0.002085 -0.162790 -0.013218 -0.011518 0.577484 0.535395 7 C -0.017943 0.080497 -0.038702 0.012083 -0.335076 -0.113477 8 H -0.000080 0.026838 0.007407 0.000222 -0.068767 -0.028544 9 H 0.002159 0.029202 0.003768 0.001481 -0.196601 -0.049419 10 C 0.001526 -0.055472 -0.015694 -0.001531 0.175646 0.015523 11 H -0.000425 -0.028457 -0.018861 0.001158 -0.002488 0.003118 12 C 0.001843 0.006065 0.004550 -0.000186 -0.028232 0.004192 13 H -0.000114 -0.000841 -0.000263 -0.000018 0.003808 0.000639 14 H 0.000109 0.000444 0.000177 0.000052 0.004776 0.000243 15 H 0.000115 0.001731 0.000499 0.000036 0.001015 0.000418 16 O -0.000833 0.090151 0.037118 -0.004838 -0.091084 -0.112486 17 O -0.001881 -0.029053 -0.001688 -0.010628 -0.062059 0.041875 18 H -0.000971 0.020833 0.002365 0.008416 -0.040558 -0.010726 19 O -0.001360 -0.026579 -0.032808 0.001830 0.025637 0.001882 20 O 0.003642 0.000657 0.008756 -0.000664 -0.003031 -0.000029 7 8 9 10 11 12 1 H -0.017943 -0.000080 0.002159 0.001526 -0.000425 0.001843 2 C 0.080497 0.026838 0.029202 -0.055472 -0.028457 0.006065 3 H -0.038702 0.007407 0.003768 -0.015694 -0.018861 0.004550 4 H 0.012083 0.000222 0.001481 -0.001531 0.001158 -0.000186 5 C -0.335076 -0.068767 -0.196601 0.175646 -0.002488 -0.028232 6 H -0.113477 -0.028544 -0.049419 0.015523 0.003118 0.004192 7 C 6.172558 0.325022 0.496297 -0.249619 -0.027891 0.061543 8 H 0.325022 0.477333 0.006735 -0.014884 0.006804 -0.034249 9 H 0.496297 0.006735 0.509041 -0.073071 0.002446 -0.009471 10 C -0.249619 -0.014884 -0.073071 5.886817 0.330477 -0.431433 11 H -0.027891 0.006804 0.002446 0.330477 0.605992 -0.174002 12 C 0.061543 -0.034249 -0.009471 -0.431433 -0.174002 6.480549 13 H -0.007687 -0.014735 -0.008981 -0.023551 -0.012574 0.394623 14 H -0.002317 0.000923 -0.009487 -0.008398 0.001995 0.407967 15 H -0.014408 -0.004447 0.002283 -0.068477 -0.039054 0.493817 16 O 0.069195 -0.001111 0.032949 -0.028696 -0.033922 0.007897 17 O -0.029853 -0.003250 -0.015120 0.001400 0.006075 -0.000462 18 H 0.018648 0.001480 0.000415 0.000169 -0.000296 0.000178 19 O 0.039057 -0.013562 0.000501 -0.011202 -0.007940 -0.018326 20 O -0.013813 -0.001450 -0.001672 -0.124770 0.068371 0.004605 13 14 15 16 17 18 1 H -0.000114 0.000109 0.000115 -0.000833 -0.001881 -0.000971 2 C -0.000841 0.000444 0.001731 0.090151 -0.029053 0.020833 3 H -0.000263 0.000177 0.000499 0.037118 -0.001688 0.002365 4 H -0.000018 0.000052 0.000036 -0.004838 -0.010628 0.008416 5 C 0.003808 0.004776 0.001015 -0.091084 -0.062059 -0.040558 6 H 0.000639 0.000243 0.000418 -0.112486 0.041875 -0.010726 7 C -0.007687 -0.002317 -0.014408 0.069195 -0.029853 0.018648 8 H -0.014735 0.000923 -0.004447 -0.001111 -0.003250 0.001480 9 H -0.008981 -0.009487 0.002283 0.032949 -0.015120 0.000415 10 C -0.023551 -0.008398 -0.068477 -0.028696 0.001400 0.000169 11 H -0.012574 0.001995 -0.039054 -0.033922 0.006075 -0.000296 12 C 0.394623 0.407967 0.493817 0.007897 -0.000462 0.000178 13 H 0.408325 -0.003951 -0.005408 0.000762 0.000212 -0.000044 14 H -0.003951 0.351726 -0.000224 -0.000061 0.000011 0.000021 15 H -0.005408 -0.000224 0.387493 0.000011 -0.000100 0.000040 16 O 0.000762 -0.000061 0.000011 8.657116 -0.212402 0.038912 17 O 0.000212 0.000011 -0.000100 -0.212402 8.500144 0.184351 18 H -0.000044 0.000021 0.000040 0.038912 0.184351 0.587853 19 O 0.019559 -0.003009 -0.005492 -0.001542 0.000683 -0.000063 20 O 0.007600 -0.003292 -0.013974 0.001384 0.000080 0.000087 19 20 1 H -0.001360 0.003642 2 C -0.026579 0.000657 3 H -0.032808 0.008756 4 H 0.001830 -0.000664 5 C 0.025637 -0.003031 6 H 0.001882 -0.000029 7 C 0.039057 -0.013813 8 H -0.013562 -0.001450 9 H 0.000501 -0.001672 10 C -0.011202 -0.124770 11 H -0.007940 0.068371 12 C -0.018326 0.004605 13 H 0.019559 0.007600 14 H -0.003009 -0.003292 15 H -0.005492 -0.013974 16 O -0.001542 0.001384 17 O 0.000683 0.000080 18 H -0.000063 0.000087 19 O 8.581365 -0.324057 20 O -0.324057 8.799813 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009827 -0.001747 -0.001720 0.000176 0.000954 -0.001196 2 C -0.001747 -0.001792 0.000868 -0.000860 -0.000992 -0.000022 3 H -0.001720 0.000868 0.000876 0.000422 0.000943 -0.000425 4 H 0.000176 -0.000860 0.000422 0.000748 0.000176 0.000428 5 C 0.000954 -0.000992 0.000943 0.000176 0.009521 0.001710 6 H -0.001196 -0.000022 -0.000425 0.000428 0.001710 -0.000838 7 C -0.002729 0.000175 -0.000237 -0.000476 -0.008580 0.001454 8 H 0.000775 0.001922 0.000273 -0.000144 -0.002180 0.000500 9 H -0.000295 -0.000601 0.000037 -0.000092 -0.000149 0.000688 10 C 0.000057 -0.002237 0.000652 0.000615 0.008517 -0.002351 11 H -0.000233 0.001716 -0.000437 0.000015 -0.001987 0.000292 12 C 0.000524 -0.000236 0.000114 -0.000037 -0.002708 -0.000752 13 H 0.000070 -0.000187 -0.000028 -0.000019 0.000157 -0.000029 14 H -0.000047 0.000259 -0.000032 0.000012 -0.000749 -0.000005 15 H 0.000132 -0.000240 0.000044 -0.000012 0.000016 -0.000062 16 O -0.000796 -0.000212 -0.000031 -0.000381 0.000496 0.000182 17 O 0.000430 0.000206 -0.000056 0.000114 -0.001053 -0.000318 18 H 0.000158 -0.000012 0.000027 0.000069 -0.000299 -0.000058 19 O -0.006159 -0.000756 -0.001151 -0.000937 -0.004491 0.001377 20 O 0.002674 0.004466 0.000824 0.000350 -0.002708 -0.000306 7 8 9 10 11 12 1 H -0.002729 0.000775 -0.000295 0.000057 -0.000233 0.000524 2 C 0.000175 0.001922 -0.000601 -0.002237 0.001716 -0.000236 3 H -0.000237 0.000273 0.000037 0.000652 -0.000437 0.000114 4 H -0.000476 -0.000144 -0.000092 0.000615 0.000015 -0.000037 5 C -0.008580 -0.002180 -0.000149 0.008517 -0.001987 -0.002708 6 H 0.001454 0.000500 0.000688 -0.002351 0.000292 -0.000752 7 C 0.026338 -0.002857 -0.001761 -0.023869 -0.003014 0.005863 8 H -0.002857 -0.006805 0.002222 0.001194 -0.002353 0.006342 9 H -0.001761 0.002222 -0.001782 -0.000092 0.001581 0.000023 10 C -0.023869 0.001194 -0.000092 0.026680 0.001013 -0.020850 11 H -0.003014 -0.002353 0.001581 0.001013 -0.002862 0.004724 12 C 0.005863 0.006342 0.000023 -0.020850 0.004724 0.025598 13 H 0.002429 0.001059 -0.000308 0.000781 0.000821 -0.002440 14 H 0.000406 -0.000509 0.000365 -0.008123 -0.002093 0.007181 15 H 0.000014 0.000734 -0.000217 0.004618 0.002380 -0.002593 16 O 0.000516 0.000429 0.000213 -0.002273 0.000136 0.000151 17 O 0.000272 0.000068 -0.000215 0.000627 -0.000089 0.000231 18 H 0.000033 -0.000015 -0.000024 0.000273 -0.000049 0.000088 19 O 0.012226 -0.002023 -0.000139 0.008542 -0.003163 -0.010215 20 O 0.000280 -0.000005 0.000183 0.002283 0.000067 -0.000121 13 14 15 16 17 18 1 H 0.000070 -0.000047 0.000132 -0.000796 0.000430 0.000158 2 C -0.000187 0.000259 -0.000240 -0.000212 0.000206 -0.000012 3 H -0.000028 -0.000032 0.000044 -0.000031 -0.000056 0.000027 4 H -0.000019 0.000012 -0.000012 -0.000381 0.000114 0.000069 5 C 0.000157 -0.000749 0.000016 0.000496 -0.001053 -0.000299 6 H -0.000029 -0.000005 -0.000062 0.000182 -0.000318 -0.000058 7 C 0.002429 0.000406 0.000014 0.000516 0.000272 0.000033 8 H 0.001059 -0.000509 0.000734 0.000429 0.000068 -0.000015 9 H -0.000308 0.000365 -0.000217 0.000213 -0.000215 -0.000024 10 C 0.000781 -0.008123 0.004618 -0.002273 0.000627 0.000273 11 H 0.000821 -0.002093 0.002380 0.000136 -0.000089 -0.000049 12 C -0.002440 0.007181 -0.002593 0.000151 0.000231 0.000088 13 H -0.000696 0.001474 -0.001092 -0.000035 0.000011 0.000009 14 H 0.001474 0.000070 0.001843 0.000110 -0.000013 -0.000009 15 H -0.001092 0.001843 -0.005000 -0.000020 0.000034 0.000017 16 O -0.000035 0.000110 -0.000020 0.002349 -0.001218 -0.000431 17 O 0.000011 -0.000013 0.000034 -0.001218 0.001036 0.000315 18 H 0.000009 -0.000009 0.000017 -0.000431 0.000315 0.000087 19 O -0.000121 0.001793 -0.004324 0.001140 -0.000420 -0.000232 20 O -0.001663 -0.000257 0.000409 -0.000324 0.000169 0.000098 19 20 1 H -0.006159 0.002674 2 C -0.000756 0.004466 3 H -0.001151 0.000824 4 H -0.000937 0.000350 5 C -0.004491 -0.002708 6 H 0.001377 -0.000306 7 C 0.012226 0.000280 8 H -0.002023 -0.000005 9 H -0.000139 0.000183 10 C 0.008542 0.002283 11 H -0.003163 0.000067 12 C -0.010215 -0.000121 13 H -0.000121 -0.001663 14 H 0.001793 -0.000257 15 H -0.004324 0.000409 16 O 0.001140 -0.000324 17 O -0.000420 0.000169 18 H -0.000232 0.000098 19 O 0.465617 -0.166677 20 O -0.166677 0.864924 Mulliken charges and spin densities: 1 2 1 H 0.254905 0.000855 2 C -1.072043 -0.000284 3 H 0.310106 0.000965 4 H 0.211271 0.000168 5 C 0.435968 -0.003408 6 H 0.323523 0.000269 7 C -0.424115 0.006482 8 H 0.332315 -0.001374 9 H 0.276546 -0.000362 10 C 0.695240 -0.003944 11 H 0.319472 -0.003535 12 C -1.171468 0.010888 13 H 0.242639 0.000193 14 H 0.262295 0.001675 15 H 0.264126 -0.003317 16 O -0.448519 0.000001 17 O -0.368335 0.000131 18 H 0.188890 0.000044 19 O -0.224576 0.289887 20 O -0.408240 0.704667 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.295761 0.001703 5 C 0.759491 -0.003140 7 C 0.184746 0.004746 10 C 1.014712 -0.007479 12 C -0.402407 0.009439 16 O -0.448519 0.000001 17 O -0.179445 0.000175 19 O -0.224576 0.289887 20 O -0.408240 0.704667 APT charges: 1 1 H 0.015770 2 C -0.039170 3 H 0.005890 4 H 0.000652 5 C 0.471085 6 H -0.058516 7 C 0.014629 8 H 0.004244 9 H -0.000842 10 C 0.408957 11 H -0.011506 12 C -0.007144 13 H 0.000630 14 H 0.013918 15 H 0.009617 16 O -0.330980 17 O -0.301501 18 H 0.239008 19 O -0.328349 20 O -0.106390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.016859 5 C 0.412568 7 C 0.018031 10 C 0.397451 12 C 0.017021 16 O -0.330980 17 O -0.062494 19 O -0.328349 20 O -0.106390 Electronic spatial extent (au): = 1503.5029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7355 Y= -0.7353 Z= 0.6606 Tot= 1.2321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2035 YY= -56.0338 ZZ= -51.3355 XY= 10.2416 XZ= -2.8780 YZ= -1.2329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0126 YY= 0.1571 ZZ= 4.8554 XY= 10.2416 XZ= -2.8780 YZ= -1.2329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4134 YYY= -1.2387 ZZZ= -7.7509 XYY= 4.7455 XXY= 2.3261 XXZ= -7.1707 XZZ= 10.8061 YZZ= 2.5041 YYZ= -0.4476 XYZ= -7.6277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.4732 YYYY= -422.3436 ZZZZ= -190.4147 XXXY= 49.7586 XXXZ= -45.0522 YYYX= -10.0142 YYYZ= 0.6880 ZZZX= -24.4456 ZZZY= -3.3237 XXYY= -291.3153 XXZZ= -212.1153 YYZZ= -103.2313 XXYZ= -11.9022 YYXZ= -3.1903 ZZXY= 0.9110 N-N= 4.975033491454D+02 E-N=-2.161916574977D+03 KE= 4.950192273218D+02 Exact polarizability: 93.416 0.302 81.738 0.972 -3.011 74.741 Approx polarizability: 90.138 -2.037 84.952 1.352 -3.574 86.702 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.49738 0.17748 0.16591 2 C(13) 0.00023 0.25379 0.09056 0.08466 3 H(1) 0.00011 0.47563 0.16972 0.15865 4 H(1) 0.00021 0.95717 0.34154 0.31928 5 C(13) -0.00028 -0.31785 -0.11342 -0.10602 6 H(1) -0.00001 -0.04606 -0.01643 -0.01536 7 C(13) 0.00030 0.33965 0.12119 0.11329 8 H(1) -0.00021 -0.93075 -0.33211 -0.31046 9 H(1) -0.00029 -1.31206 -0.46818 -0.43766 10 C(13) -0.01039 -11.68468 -4.16938 -3.89759 11 H(1) 0.00272 12.16597 4.34112 4.05813 12 C(13) 0.00628 7.06156 2.51974 2.35548 13 H(1) -0.00018 -0.80229 -0.28628 -0.26762 14 H(1) 0.00001 0.03867 0.01380 0.01290 15 H(1) -0.00030 -1.36279 -0.48628 -0.45458 16 O(17) 0.00049 -0.29952 -0.10688 -0.09991 17 O(17) -0.00011 0.06531 0.02330 0.02178 18 H(1) 0.00000 -0.00554 -0.00198 -0.00185 19 O(17) 0.04087 -24.77736 -8.84118 -8.26484 20 O(17) 0.03952 -23.95675 -8.54836 -7.99111 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003664 -0.002678 -0.000986 2 Atom 0.006580 -0.003429 -0.003150 3 Atom 0.010416 -0.004984 -0.005432 4 Atom 0.002872 -0.001413 -0.001458 5 Atom 0.004073 -0.001899 -0.002174 6 Atom 0.001860 -0.001061 -0.000799 7 Atom 0.001623 0.000162 -0.001785 8 Atom -0.000310 -0.001703 0.002013 9 Atom 0.000151 0.001591 -0.001742 10 Atom -0.002418 0.012205 -0.009787 11 Atom 0.001681 0.003922 -0.005602 12 Atom 0.000318 0.013633 -0.013952 13 Atom -0.004079 0.006263 -0.002184 14 Atom -0.002413 0.006060 -0.003647 15 Atom -0.005842 0.012640 -0.006798 16 Atom 0.002298 -0.000441 -0.001857 17 Atom 0.002053 -0.000949 -0.001104 18 Atom 0.001612 -0.000840 -0.000773 19 Atom 0.832001 -0.204216 -0.627785 20 Atom 1.498258 -0.390642 -1.107617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002554 0.004254 0.001426 2 Atom 0.001385 0.001736 0.000294 3 Atom 0.004134 -0.000606 -0.000677 4 Atom 0.000886 0.000740 0.000110 5 Atom -0.002495 0.001876 -0.000660 6 Atom -0.001086 0.001423 -0.000498 7 Atom -0.006258 0.005052 -0.003935 8 Atom -0.003706 0.005671 -0.005057 9 Atom -0.003229 0.001393 -0.001718 10 Atom -0.010620 0.002408 0.001528 11 Atom -0.013170 -0.005268 0.007091 12 Atom 0.015742 0.007269 0.005585 13 Atom 0.002868 -0.001833 -0.004981 14 Atom -0.001675 -0.000047 0.001073 15 Atom 0.004718 0.002454 0.002126 16 Atom -0.002355 -0.000103 -0.000301 17 Atom -0.001007 -0.000160 0.000100 18 Atom -0.000401 -0.000511 0.000055 19 Atom 0.970652 -0.634219 -0.350652 20 Atom 1.821590 -1.100746 -0.641668 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.926 -0.687 -0.642 -0.4992 0.7746 0.3884 1 H(1) Bbb -0.0035 -1.844 -0.658 -0.615 -0.2653 -0.5633 0.7825 Bcc 0.0071 3.769 1.345 1.257 0.8249 0.2875 0.4867 Baa -0.0036 -0.488 -0.174 -0.163 -0.0789 0.9521 -0.2955 2 C(13) Bbb -0.0034 -0.461 -0.164 -0.154 -0.2011 0.2752 0.9401 Bcc 0.0071 0.949 0.339 0.317 0.9764 0.1336 0.1697 Baa -0.0063 -3.375 -1.204 -1.126 -0.1890 0.8398 0.5089 3 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 0.1620 -0.4845 0.8597 Bcc 0.0115 6.130 2.187 2.045 0.9685 0.2449 -0.0445 Baa -0.0016 -0.865 -0.309 -0.288 -0.2486 0.7215 0.6462 4 H(1) Bbb -0.0015 -0.826 -0.295 -0.275 0.0085 -0.6655 0.7463 Bcc 0.0032 1.690 0.603 0.564 0.9686 0.1911 0.1593 Baa -0.0028 -0.377 -0.134 -0.126 0.3736 0.9148 -0.1533 5 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.1791 0.2333 0.9558 Bcc 0.0055 0.737 0.263 0.246 0.9101 -0.3296 0.2510 Baa -0.0014 -0.771 -0.275 -0.257 -0.0471 0.7382 0.6729 6 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 -0.4792 -0.6078 0.6332 Bcc 0.0028 1.517 0.541 0.506 0.8765 -0.2926 0.3823 Baa -0.0057 -0.760 -0.271 -0.253 0.7373 0.4553 -0.4990 7 C(13) Bbb -0.0049 -0.652 -0.232 -0.217 0.0797 0.6749 0.7336 Bcc 0.0105 1.411 0.504 0.471 0.6708 -0.5807 0.4613 Baa -0.0053 -2.823 -1.007 -0.942 -0.2633 0.6853 0.6790 8 H(1) Bbb -0.0047 -2.510 -0.896 -0.837 0.7931 0.5545 -0.2521 Bcc 0.0100 5.332 1.903 1.779 0.5493 -0.4721 0.6895 Baa -0.0025 -1.323 -0.472 -0.441 -0.3944 0.0738 0.9160 9 H(1) Bbb -0.0024 -1.299 -0.463 -0.433 0.7012 0.6684 0.2481 Bcc 0.0049 2.622 0.936 0.875 -0.5939 0.7401 -0.3153 Baa -0.0119 -1.593 -0.569 -0.531 -0.5207 -0.2808 0.8062 10 C(13) Bbb -0.0059 -0.794 -0.283 -0.265 0.7164 0.3700 0.5915 Bcc 0.0178 2.387 0.852 0.796 -0.4644 0.8856 0.0085 Baa -0.0108 -5.753 -2.053 -1.919 0.5976 0.7126 -0.3676 11 H(1) Bbb -0.0084 -4.460 -1.592 -1.488 0.4963 0.0313 0.8676 Bcc 0.0191 10.213 3.644 3.407 -0.6297 0.7009 0.3349 Baa -0.0171 -2.289 -0.817 -0.763 -0.4274 0.0550 0.9024 12 C(13) Bbb -0.0089 -1.195 -0.427 -0.399 0.7141 -0.5915 0.3744 Bcc 0.0260 3.484 1.243 1.162 0.5543 0.8044 0.2135 Baa -0.0052 -2.775 -0.990 -0.926 0.8230 0.0403 0.5666 13 H(1) Bbb -0.0042 -2.248 -0.802 -0.750 -0.5135 0.4791 0.7119 Bcc 0.0094 5.023 1.792 1.675 0.2428 0.8769 -0.4149 Baa -0.0038 -2.017 -0.720 -0.673 -0.1229 -0.1282 0.9841 14 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.9751 0.1687 0.1438 Bcc 0.0065 3.463 1.236 1.155 -0.1844 0.9773 0.1043 Baa -0.0089 -4.765 -1.700 -1.589 -0.6929 0.0809 0.7165 15 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 0.6789 -0.2616 0.6861 Bcc 0.0141 7.529 2.687 2.511 0.2429 0.9618 0.1263 Baa -0.0021 0.155 0.055 0.052 0.3280 0.5858 0.7411 16 O(17) Bbb -0.0015 0.109 0.039 0.037 -0.3763 -0.6385 0.6713 Bcc 0.0037 -0.264 -0.094 -0.088 0.8665 -0.4991 0.0110 Baa -0.0013 0.092 0.033 0.031 0.2634 0.9173 -0.2987 17 O(17) Bbb -0.0011 0.079 0.028 0.027 0.1351 0.2716 0.9529 Bcc 0.0024 -0.171 -0.061 -0.057 0.9552 -0.2913 -0.0523 Baa -0.0009 -0.490 -0.175 -0.164 0.2337 0.8309 0.5049 18 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.0869 -0.5351 0.8403 Bcc 0.0018 0.950 0.339 0.317 0.9684 -0.1525 -0.1973 Baa -0.8660 62.663 22.360 20.902 0.3985 -0.1014 0.9116 19 O(17) Bbb -0.7790 56.367 20.113 18.802 -0.4134 0.8673 0.2772 Bcc 1.6450 -119.030 -42.473 -39.704 0.8187 0.4873 -0.3037 Baa -1.5229 110.198 39.321 36.758 0.5352 -0.4593 0.7089 20 O(17) Bbb -1.4778 106.931 38.156 35.668 -0.2148 0.7377 0.6401 Bcc 3.0007 -217.129 -77.477 -72.426 0.8169 0.4948 -0.2962 --------------------------------------------------------------------------------- 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 --- -0.0013 -0.0007 0.0004 1.1785 4.2410 7.3225 Low frequencies --- 45.6298 76.2956 84.6122 Diagonal vibrational polarizability: 37.4952241 30.5469315 61.6320575 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 -- 45.6066 76.2915 84.6085 Red. masses -- 4.8196 5.9617 3.7596 Frc consts -- 0.0059 0.0204 0.0159 IR Inten -- 3.4159 4.1417 0.4588 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.13 0.31 -0.36 0.05 -0.35 0.18 0.06 0.10 2 6 0.00 -0.03 0.24 -0.20 -0.02 -0.23 0.07 0.02 0.05 3 1 -0.02 0.10 0.29 -0.13 -0.19 -0.33 -0.01 0.04 0.11 4 1 0.01 -0.03 0.27 -0.24 0.08 -0.17 0.08 -0.02 -0.06 5 6 -0.01 -0.05 0.04 -0.06 0.01 -0.03 0.01 0.02 0.08 6 1 0.03 -0.16 -0.03 -0.07 0.19 0.03 0.06 0.01 0.04 7 6 0.00 -0.07 0.03 -0.01 -0.09 -0.01 -0.01 0.11 0.15 8 1 0.00 -0.09 0.04 0.01 -0.16 0.02 -0.04 0.25 0.09 9 1 0.01 -0.07 0.02 0.06 -0.08 -0.07 -0.06 0.11 0.29 10 6 -0.01 -0.09 0.03 -0.04 -0.06 0.04 0.07 0.04 0.05 11 1 -0.01 -0.24 0.01 -0.08 0.01 0.04 0.16 0.15 0.10 12 6 -0.10 0.00 0.19 -0.04 -0.07 0.00 0.19 -0.07 -0.16 13 1 -0.09 0.16 0.21 -0.03 -0.11 0.00 0.07 -0.19 -0.22 14 1 -0.19 -0.08 0.30 -0.04 -0.05 -0.04 0.34 0.00 -0.17 15 1 -0.09 -0.01 0.17 -0.05 -0.04 0.02 0.24 -0.12 -0.25 16 8 -0.09 0.09 -0.07 0.05 -0.08 0.08 -0.12 -0.04 0.06 17 8 -0.10 0.12 -0.13 -0.01 0.14 0.01 -0.15 -0.05 -0.16 18 1 -0.16 0.23 -0.04 -0.13 0.03 -0.07 -0.26 -0.09 -0.19 19 8 0.10 0.00 -0.11 -0.07 -0.10 0.13 -0.11 -0.04 0.04 20 8 0.21 -0.02 -0.19 0.36 0.22 0.01 0.09 0.02 -0.06 4 5 6 A A A Frequencies -- 115.4481 195.5389 239.9178 Red. masses -- 5.3731 4.9450 1.0836 Frc consts -- 0.0422 0.1114 0.0367 IR Inten -- 4.4527 0.6019 30.8399 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.04 0.20 0.26 -0.07 0.08 -0.43 -0.02 -0.23 2 6 -0.03 0.10 0.05 0.24 -0.07 0.06 0.01 0.00 0.00 3 1 -0.21 0.20 0.21 0.29 0.05 0.06 0.39 -0.04 -0.27 4 1 -0.03 0.08 -0.13 0.29 -0.17 0.12 0.02 0.08 0.46 5 6 -0.02 0.08 -0.10 0.06 -0.08 -0.02 0.00 0.00 0.00 6 1 0.06 -0.01 -0.19 -0.05 -0.17 0.05 0.00 -0.01 0.00 7 6 0.02 0.04 -0.03 -0.04 0.06 -0.09 0.00 0.01 0.00 8 1 0.05 0.05 -0.02 0.02 0.08 -0.07 0.00 0.02 0.00 9 1 0.07 0.05 -0.02 -0.13 0.05 -0.07 -0.01 0.01 0.00 10 6 -0.05 -0.03 0.02 -0.13 0.05 -0.01 0.00 0.01 0.00 11 1 -0.11 0.03 0.00 -0.24 0.11 -0.05 0.00 0.01 0.00 12 6 0.04 -0.12 0.06 -0.01 -0.08 0.12 0.03 -0.02 0.02 13 1 0.10 -0.16 0.08 0.20 -0.17 0.20 0.13 -0.11 0.04 14 1 0.10 -0.08 0.03 0.04 -0.01 0.00 0.04 0.02 -0.10 15 1 -0.02 -0.18 0.10 -0.18 -0.15 0.29 -0.04 0.00 0.11 16 8 -0.09 0.22 -0.21 0.14 -0.09 0.02 -0.02 0.01 -0.01 17 8 0.09 -0.26 0.15 0.08 0.13 -0.02 -0.01 -0.05 -0.02 18 1 0.47 -0.08 0.27 -0.02 0.00 -0.11 -0.05 0.38 0.31 19 8 -0.14 -0.09 0.06 -0.30 -0.03 0.02 0.00 0.01 0.00 20 8 0.12 0.08 -0.03 -0.04 0.09 -0.11 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 249.1052 273.7796 290.1133 Red. masses -- 1.0789 1.3077 2.2987 Frc consts -- 0.0394 0.0577 0.1140 IR Inten -- 3.5866 70.4939 10.1968 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.05 -0.19 0.04 -0.10 0.42 0.19 0.01 2 6 0.03 -0.01 -0.01 0.05 0.05 0.03 0.15 0.05 -0.06 3 1 0.11 -0.01 -0.06 0.31 0.08 -0.14 0.03 0.12 0.04 4 1 0.03 0.00 0.09 0.09 0.02 0.30 0.21 -0.15 -0.26 5 6 0.01 -0.01 -0.01 -0.02 0.04 0.00 -0.05 0.04 0.01 6 1 0.01 -0.02 -0.02 -0.05 0.01 0.02 -0.10 0.03 0.05 7 6 0.00 0.01 0.01 -0.01 0.00 -0.04 -0.05 0.03 -0.04 8 1 0.02 0.03 0.01 -0.05 -0.02 -0.05 -0.14 0.08 -0.09 9 1 -0.01 0.01 0.04 0.04 0.01 -0.04 0.01 0.04 0.06 10 6 -0.01 0.00 0.01 -0.01 -0.04 -0.05 -0.02 -0.09 -0.09 11 1 0.01 0.01 0.02 -0.02 -0.05 -0.06 -0.04 -0.15 -0.10 12 6 -0.02 0.01 -0.01 0.00 -0.05 0.01 -0.03 -0.10 0.00 13 1 -0.41 0.41 -0.12 -0.01 0.03 0.01 0.02 -0.06 0.03 14 1 0.08 -0.13 0.51 0.02 -0.07 0.09 -0.03 -0.11 0.02 15 1 0.25 -0.22 -0.42 0.01 -0.11 -0.02 -0.06 -0.14 0.03 16 8 0.01 0.00 -0.02 -0.04 0.02 0.01 -0.04 0.00 0.05 17 8 0.02 0.00 0.00 -0.02 0.01 0.02 -0.06 0.02 0.03 18 1 0.01 0.15 0.11 0.06 -0.64 -0.49 -0.13 0.47 0.39 19 8 -0.03 -0.02 0.02 0.04 -0.03 -0.02 0.10 -0.05 -0.05 20 8 0.00 0.00 0.01 0.00 0.03 0.04 0.00 0.07 0.09 10 11 12 A A A Frequencies -- 300.1183 320.0941 380.0603 Red. masses -- 2.9566 4.0051 2.0255 Frc consts -- 0.1569 0.2418 0.1724 IR Inten -- 1.4033 6.9856 2.5726 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.12 -0.19 0.05 0.17 0.07 -0.15 -0.14 0.09 2 6 0.16 -0.01 -0.09 0.03 0.18 0.06 -0.07 0.00 0.06 3 1 0.33 0.00 -0.20 0.03 0.20 0.07 -0.09 0.02 0.07 4 1 0.23 -0.15 0.03 0.04 0.16 0.07 -0.12 0.12 0.12 5 6 -0.01 -0.01 -0.04 0.04 0.16 0.08 0.03 -0.01 -0.03 6 1 0.04 -0.05 -0.09 -0.05 0.22 0.16 0.02 0.00 -0.02 7 6 -0.01 0.01 0.11 0.05 -0.04 -0.07 -0.04 0.12 0.09 8 1 0.06 0.11 0.10 0.01 -0.32 0.00 -0.05 0.59 -0.07 9 1 -0.01 0.01 0.20 0.24 -0.02 -0.31 -0.18 0.13 0.56 10 6 -0.02 -0.04 0.11 -0.03 -0.05 -0.01 -0.02 -0.09 -0.02 11 1 0.04 -0.02 0.14 -0.07 -0.02 -0.02 0.01 -0.14 -0.01 12 6 -0.14 0.07 -0.11 -0.17 0.07 -0.06 -0.09 -0.04 -0.04 13 1 -0.18 -0.14 -0.15 -0.21 0.09 -0.07 -0.08 -0.08 -0.04 14 1 -0.28 0.09 -0.37 -0.36 0.01 -0.12 -0.17 -0.05 -0.12 15 1 -0.09 0.38 -0.05 -0.12 0.28 -0.04 -0.08 0.08 0.00 16 8 -0.04 0.06 -0.09 0.07 0.02 0.17 0.08 -0.02 -0.02 17 8 -0.01 0.09 0.09 0.06 -0.14 -0.18 0.09 -0.01 -0.06 18 1 0.09 -0.05 -0.03 -0.09 0.09 0.01 0.06 -0.03 -0.07 19 8 -0.01 -0.04 0.07 -0.08 -0.10 0.04 0.03 -0.04 -0.04 20 8 0.06 -0.14 -0.02 0.03 -0.07 -0.02 -0.01 0.06 0.05 13 14 15 A A A Frequencies -- 447.0581 479.4953 545.4811 Red. masses -- 3.1518 3.4083 3.7113 Frc consts -- 0.3711 0.4617 0.6506 IR Inten -- 4.4655 8.1290 9.9212 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.09 0.03 -0.01 0.24 -0.29 -0.05 -0.14 0.09 2 6 -0.02 -0.02 0.01 0.01 -0.14 -0.07 0.02 0.07 0.01 3 1 -0.04 0.00 0.03 0.03 -0.56 -0.21 -0.03 0.15 0.07 4 1 -0.04 0.05 0.03 0.00 -0.17 -0.29 -0.04 0.22 0.10 5 6 0.02 -0.02 -0.03 0.07 -0.05 0.22 0.12 0.03 -0.07 6 1 0.02 -0.03 -0.04 0.10 -0.12 0.17 0.27 0.10 -0.17 7 6 0.03 0.07 -0.07 0.01 -0.07 0.08 0.20 -0.06 0.10 8 1 -0.11 0.29 -0.19 -0.10 -0.09 0.05 0.29 -0.25 0.20 9 1 -0.06 0.08 0.16 -0.03 -0.08 0.06 0.33 -0.05 -0.11 10 6 0.16 0.02 -0.18 0.06 -0.05 -0.05 0.09 -0.11 0.07 11 1 0.11 0.13 -0.18 0.12 -0.07 -0.03 0.17 -0.22 0.09 12 6 0.05 0.19 0.05 0.00 0.02 0.01 -0.03 -0.01 -0.01 13 1 0.25 0.48 0.18 0.06 0.11 0.05 -0.13 -0.02 -0.06 14 1 -0.28 0.02 0.12 -0.16 -0.04 0.01 -0.23 -0.07 -0.11 15 1 -0.05 0.32 0.22 -0.03 0.11 0.08 0.07 0.25 -0.03 16 8 -0.05 -0.05 -0.01 -0.03 0.22 0.02 -0.04 -0.11 -0.03 17 8 -0.08 0.02 0.06 0.04 -0.02 -0.06 -0.10 0.02 0.09 18 1 -0.06 0.02 0.06 0.11 -0.09 -0.11 -0.06 0.02 0.09 19 8 -0.07 -0.19 0.03 -0.07 -0.05 -0.08 -0.08 -0.03 -0.13 20 8 0.04 -0.05 0.04 -0.07 0.11 0.00 -0.12 0.18 -0.02 16 17 18 A A A Frequencies -- 647.9280 802.6544 832.6522 Red. masses -- 3.1784 2.6805 2.4954 Frc consts -- 0.7862 1.0175 1.0193 IR Inten -- 3.0021 4.5306 2.5640 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.15 -0.04 -0.07 -0.10 0.00 -0.10 0.27 -0.11 2 6 0.01 -0.08 0.01 0.01 -0.05 0.01 0.04 0.18 0.02 3 1 -0.17 -0.44 0.02 -0.07 -0.18 0.03 -0.08 -0.15 -0.01 4 1 -0.17 0.31 -0.13 -0.06 0.10 -0.04 -0.09 0.45 -0.15 5 6 0.23 -0.01 0.05 0.00 0.02 0.02 0.12 -0.03 0.10 6 1 0.21 -0.13 0.04 -0.03 -0.10 0.00 0.30 -0.13 -0.08 7 6 0.14 0.15 -0.15 -0.09 0.19 0.04 -0.09 -0.08 0.11 8 1 0.14 0.19 -0.16 0.04 -0.41 0.28 -0.25 -0.18 0.08 9 1 0.09 0.15 -0.07 0.03 0.17 -0.61 -0.15 -0.09 0.00 10 6 -0.08 0.03 -0.03 -0.08 0.10 0.08 -0.03 0.06 -0.10 11 1 -0.31 0.04 -0.12 0.07 -0.19 0.10 0.06 0.16 -0.04 12 6 -0.11 -0.09 -0.03 0.01 0.05 0.03 -0.05 -0.02 -0.04 13 1 -0.19 -0.18 -0.07 -0.09 -0.12 -0.04 0.20 0.11 0.09 14 1 -0.01 -0.04 -0.05 0.16 0.16 -0.07 0.02 -0.05 0.12 15 1 -0.06 -0.13 -0.10 0.08 0.05 -0.06 -0.25 -0.28 0.10 16 8 -0.05 0.04 0.05 0.00 -0.03 -0.04 -0.01 -0.10 -0.11 17 8 -0.11 0.00 0.06 0.03 0.01 0.00 0.02 0.02 0.02 18 1 -0.06 -0.03 0.04 0.03 0.01 -0.01 0.04 0.01 0.00 19 8 0.03 0.04 0.04 0.06 -0.19 -0.10 0.01 0.00 0.02 20 8 0.03 -0.05 0.00 0.01 0.01 0.05 0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 899.7483 913.2567 967.5696 Red. masses -- 2.2247 1.8517 1.9116 Frc consts -- 1.0611 0.9099 1.0544 IR Inten -- 1.5113 1.9332 9.9301 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.11 0.02 -0.06 0.42 -0.14 0.11 0.54 -0.10 2 6 0.00 -0.08 0.01 -0.01 0.09 0.06 -0.10 0.00 0.08 3 1 -0.02 -0.09 0.02 0.00 -0.27 -0.05 0.19 -0.04 -0.12 4 1 0.00 -0.08 0.02 -0.03 0.09 -0.17 0.12 -0.55 -0.05 5 6 -0.06 0.06 0.03 -0.03 -0.03 0.07 -0.08 0.01 0.06 6 1 -0.07 0.01 0.01 -0.11 -0.26 0.06 0.03 0.03 -0.02 7 6 -0.03 0.15 0.04 -0.02 0.03 -0.12 0.16 0.03 0.01 8 1 -0.13 -0.29 0.14 -0.13 0.07 -0.17 0.28 0.13 0.03 9 1 0.25 0.17 -0.33 -0.05 0.03 -0.01 0.17 0.04 0.07 10 6 0.11 -0.05 -0.05 0.04 -0.10 0.06 -0.01 0.09 -0.02 11 1 0.22 0.13 0.03 -0.15 -0.18 -0.03 -0.06 0.10 -0.04 12 6 -0.02 -0.13 -0.04 0.08 0.01 0.06 -0.07 -0.01 -0.02 13 1 0.07 0.24 0.05 -0.26 -0.12 -0.10 0.03 -0.05 0.02 14 1 -0.48 -0.38 0.07 -0.07 0.02 -0.15 0.07 0.03 0.04 15 1 -0.10 0.08 0.12 0.36 0.39 -0.12 -0.16 -0.20 0.01 16 8 -0.02 -0.04 -0.05 -0.01 -0.07 -0.07 -0.01 -0.07 -0.05 17 8 0.04 0.01 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 18 1 0.04 0.02 -0.01 0.02 0.01 0.00 0.02 0.02 0.01 19 8 -0.02 0.11 0.07 -0.02 0.04 0.01 0.01 -0.04 -0.02 20 8 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1016.0940 1043.5041 1060.7879 Red. masses -- 2.7844 3.5669 1.4128 Frc consts -- 1.6937 2.2884 0.9367 IR Inten -- 4.4969 1.3778 2.1042 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.32 -0.08 -0.01 -0.06 0.01 0.14 -0.07 0.09 2 6 -0.03 0.08 0.03 0.01 -0.07 0.02 -0.06 0.00 -0.05 3 1 0.05 -0.01 -0.06 0.00 -0.14 0.01 0.09 0.38 -0.03 4 1 0.00 -0.01 -0.10 0.02 -0.10 0.03 0.07 -0.26 0.17 5 6 0.00 -0.11 -0.06 -0.03 0.13 0.08 0.07 -0.01 0.07 6 1 -0.13 -0.22 0.02 0.08 0.22 0.00 0.32 0.28 -0.05 7 6 -0.04 0.03 -0.03 -0.01 0.02 0.06 -0.02 0.00 0.01 8 1 0.31 0.05 0.09 -0.41 -0.16 -0.03 -0.28 -0.07 -0.07 9 1 -0.34 -0.03 -0.16 0.37 0.08 0.08 -0.28 -0.05 -0.08 10 6 0.03 0.08 0.07 -0.02 -0.12 -0.07 0.03 0.09 -0.03 11 1 0.31 0.12 0.19 -0.16 -0.17 -0.14 -0.17 0.06 -0.12 12 6 0.00 -0.10 -0.03 -0.01 0.11 0.02 0.00 -0.07 0.06 13 1 0.04 0.20 0.03 0.05 -0.15 0.00 -0.31 -0.14 -0.08 14 1 -0.35 -0.28 0.06 0.38 0.29 -0.02 -0.17 -0.08 -0.13 15 1 -0.06 0.10 0.12 0.00 -0.16 -0.09 0.21 0.23 -0.07 16 8 0.20 0.07 0.01 0.25 0.00 -0.12 0.01 0.00 -0.03 17 8 -0.18 -0.05 0.01 -0.20 -0.04 0.02 -0.02 0.00 0.00 18 1 0.00 -0.06 0.00 0.13 -0.05 0.00 0.04 0.00 0.00 19 8 0.02 -0.02 -0.02 -0.03 0.04 0.03 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1132.2048 1143.4091 1167.6902 Red. masses -- 2.0566 2.1880 2.2652 Frc consts -- 1.5533 1.6854 1.8197 IR Inten -- 11.8925 42.7796 9.2172 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.09 0.01 -0.14 -0.30 0.01 0.11 -0.26 0.13 2 6 0.02 0.03 -0.04 0.10 -0.03 -0.02 -0.03 0.05 -0.13 3 1 -0.06 0.11 0.04 -0.17 -0.21 0.11 -0.07 0.54 0.05 4 1 -0.03 0.15 0.02 -0.08 0.37 -0.02 0.01 0.06 0.26 5 6 -0.04 -0.07 0.01 -0.13 0.09 0.08 0.00 -0.10 0.21 6 1 -0.21 -0.17 0.12 -0.29 0.06 0.19 -0.23 -0.08 0.40 7 6 0.01 0.02 -0.02 0.06 -0.10 -0.01 0.05 0.06 -0.07 8 1 -0.05 0.00 -0.04 -0.03 0.17 -0.13 0.17 0.04 -0.02 9 1 -0.05 0.01 -0.08 0.18 -0.05 0.31 0.05 0.06 0.02 10 6 0.22 0.04 -0.03 0.00 0.16 0.03 -0.06 -0.07 0.07 11 1 0.40 -0.11 0.02 -0.11 0.33 0.01 0.03 -0.06 0.11 12 6 -0.16 0.00 0.07 0.00 -0.07 0.02 0.02 0.03 -0.07 13 1 -0.22 -0.50 -0.03 -0.19 -0.01 -0.04 0.25 0.19 0.05 14 1 0.28 0.22 -0.05 -0.21 -0.14 -0.05 0.04 -0.02 0.11 15 1 -0.10 -0.35 -0.14 0.06 0.15 0.03 -0.12 -0.06 0.07 16 8 0.00 0.02 0.00 0.03 -0.02 -0.06 0.00 -0.01 -0.08 17 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.08 0.01 0.00 0.11 -0.01 -0.01 19 8 -0.04 0.01 0.02 0.04 -0.06 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1183.4119 1274.4449 1287.8328 Red. masses -- 2.1084 3.5526 1.6839 Frc consts -- 1.7397 3.3997 1.6455 IR Inten -- 12.9203 8.7600 8.7723 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.02 0.03 0.07 -0.01 -0.03 -0.05 0.00 2 6 -0.01 -0.05 0.03 -0.04 0.02 -0.01 0.02 -0.01 0.01 3 1 0.05 -0.15 -0.03 0.04 0.13 -0.03 -0.04 -0.10 0.03 4 1 0.04 -0.18 0.00 0.00 -0.06 0.00 0.01 0.03 0.01 5 6 0.07 0.15 0.03 0.02 -0.07 -0.05 -0.01 0.05 0.04 6 1 0.20 0.31 -0.03 0.01 -0.33 -0.11 0.02 0.29 0.08 7 6 -0.06 -0.04 -0.15 0.01 0.04 0.01 -0.02 -0.01 0.00 8 1 -0.28 0.12 -0.28 -0.60 -0.13 -0.17 0.61 0.12 0.20 9 1 -0.30 -0.06 0.04 0.40 0.11 0.06 -0.37 -0.08 -0.11 10 6 0.05 0.00 0.17 0.01 0.00 0.05 -0.03 -0.01 -0.10 11 1 0.44 -0.02 0.34 -0.16 0.21 0.01 0.25 -0.40 -0.04 12 6 -0.04 0.01 -0.05 -0.01 0.01 -0.02 0.01 0.00 0.03 13 1 0.16 0.04 0.05 0.03 0.01 0.01 -0.05 0.00 0.00 14 1 0.06 -0.01 0.14 0.06 0.01 0.06 0.00 0.04 -0.10 15 1 -0.19 -0.17 0.08 -0.05 0.00 0.03 0.08 0.03 -0.05 16 8 -0.02 -0.04 -0.03 0.01 0.02 0.03 -0.01 -0.02 -0.02 17 8 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.07 0.02 0.01 -0.13 -0.02 0.00 0.12 0.02 0.00 19 8 0.01 -0.03 -0.01 0.16 -0.13 0.20 0.05 -0.02 0.13 20 8 -0.02 0.02 -0.01 -0.15 0.11 -0.21 -0.05 0.03 -0.09 31 32 33 A A A Frequencies -- 1333.8386 1359.8941 1370.8842 Red. masses -- 1.3528 1.2955 1.2714 Frc consts -- 1.4180 1.4115 1.4078 IR Inten -- 2.5785 31.1389 10.9010 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.05 0.03 -0.06 -0.04 -0.05 -0.08 0.02 -0.07 2 6 -0.04 -0.01 -0.01 0.03 0.00 -0.03 0.03 -0.01 -0.01 3 1 0.08 0.10 -0.05 -0.11 0.07 0.08 -0.09 0.04 0.09 4 1 -0.01 -0.07 0.02 0.00 0.08 0.06 -0.01 0.08 0.01 5 6 0.08 0.02 0.01 -0.11 -0.02 0.06 -0.07 -0.02 0.04 6 1 -0.03 -0.17 0.04 0.51 -0.18 -0.50 0.35 0.12 -0.25 7 6 -0.08 -0.03 -0.03 0.03 0.00 -0.04 -0.01 0.03 -0.03 8 1 0.11 0.05 0.01 -0.07 0.07 -0.10 0.22 0.02 0.06 9 1 0.56 0.09 0.20 0.14 0.03 0.04 -0.14 0.00 -0.08 10 6 -0.08 0.02 -0.06 -0.04 0.05 0.00 0.00 -0.10 -0.01 11 1 0.59 0.18 0.24 0.22 -0.46 0.04 0.03 0.75 0.12 12 6 0.01 -0.02 0.06 0.02 -0.01 -0.02 -0.04 0.01 0.03 13 1 -0.15 -0.02 -0.01 -0.02 0.06 -0.02 0.06 -0.04 0.06 14 1 0.01 0.05 -0.13 -0.04 -0.04 0.00 0.14 0.11 -0.03 15 1 0.14 0.12 -0.05 -0.04 0.01 0.06 0.12 0.06 -0.12 16 8 -0.01 -0.01 0.00 0.03 0.02 0.02 0.01 0.01 0.01 17 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 0.06 0.01 0.00 -0.26 -0.05 0.00 -0.11 -0.02 0.00 19 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 20 8 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1395.7983 1408.6720 1416.0626 Red. masses -- 1.2412 1.1554 1.2781 Frc consts -- 1.4247 1.3509 1.5100 IR Inten -- 1.8651 38.7376 6.7845 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.32 -0.19 -0.03 0.13 -0.10 -0.06 -0.15 0.07 2 6 0.03 -0.06 0.05 0.01 -0.03 0.01 0.00 0.05 0.00 3 1 0.05 0.19 0.09 0.00 0.14 0.06 -0.01 -0.16 -0.05 4 1 -0.13 0.30 -0.12 -0.06 0.15 -0.04 0.07 -0.13 -0.05 5 6 -0.01 -0.10 -0.03 -0.03 -0.04 -0.01 -0.01 -0.03 -0.02 6 1 -0.04 0.68 0.23 0.16 0.07 -0.13 -0.06 0.06 0.05 7 6 0.02 0.02 0.00 0.00 0.01 -0.01 0.05 0.01 0.01 8 1 -0.17 -0.03 -0.07 -0.04 0.01 -0.03 -0.17 -0.09 -0.04 9 1 0.14 0.04 0.00 0.10 0.03 0.00 -0.09 -0.01 0.03 10 6 -0.03 0.01 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 11 1 0.15 -0.08 0.06 -0.03 -0.05 -0.01 0.12 -0.10 0.03 12 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.10 0.00 13 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.23 0.41 0.19 14 1 0.01 0.00 -0.01 0.00 -0.01 0.03 0.50 0.20 -0.08 15 1 0.00 0.02 0.02 -0.02 0.00 0.02 0.17 0.46 -0.07 16 8 -0.01 0.02 -0.02 -0.02 -0.02 0.05 0.00 0.00 0.01 17 8 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 18 1 -0.25 -0.04 0.00 0.91 0.13 -0.03 0.09 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 38 39 A A A Frequencies -- 1418.2418 1432.8022 1466.1962 Red. masses -- 1.5651 1.4364 1.0841 Frc consts -- 1.8548 1.7373 1.3731 IR Inten -- 16.2661 15.0368 9.8931 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.28 0.11 -0.09 -0.32 0.18 0.06 -0.02 0.05 2 6 0.01 0.09 0.01 0.01 0.11 0.01 0.00 0.01 -0.01 3 1 -0.05 -0.28 -0.06 0.00 -0.35 -0.12 -0.01 -0.09 -0.03 4 1 0.13 -0.24 -0.10 0.14 -0.25 -0.09 0.01 -0.01 0.07 5 6 -0.04 -0.06 -0.02 -0.01 -0.10 0.01 0.00 -0.01 0.00 6 1 -0.05 0.12 0.04 0.20 0.44 0.01 -0.02 0.03 0.03 7 6 0.12 0.04 0.02 -0.10 0.00 -0.04 0.00 -0.04 0.07 8 1 -0.34 -0.14 -0.10 0.22 0.02 0.07 -0.10 0.65 -0.22 9 1 -0.25 -0.03 -0.01 0.44 0.10 0.11 0.18 -0.05 -0.67 10 6 -0.10 -0.04 -0.04 0.06 0.02 0.03 -0.01 -0.01 0.00 11 1 0.38 0.14 0.19 -0.19 -0.05 -0.08 0.03 0.02 0.03 12 6 0.06 0.05 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 -0.21 -0.12 -0.10 0.02 -0.11 -0.02 0.07 -0.02 0.03 14 1 -0.25 -0.04 -0.10 -0.04 -0.06 0.13 -0.02 -0.01 0.01 15 1 -0.04 -0.25 0.02 -0.05 0.00 0.03 0.06 0.02 -0.06 16 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.8921 1495.5016 1506.1716 Red. masses -- 1.0593 1.0635 1.0475 Frc consts -- 1.3872 1.4014 1.4001 IR Inten -- 5.4018 4.5512 7.9806 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.04 0.34 -0.03 0.01 -0.02 -0.04 -0.02 -0.01 2 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.40 -0.23 -0.35 -0.05 0.00 0.03 0.02 0.04 0.00 4 1 -0.19 0.40 0.08 0.02 -0.03 0.02 0.00 -0.01 -0.06 5 6 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.06 0.05 -0.07 0.03 0.03 0.00 0.00 0.00 0.00 7 6 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 -0.05 0.00 0.04 0.06 0.00 -0.03 -0.05 0.00 9 1 -0.05 0.00 0.03 0.07 0.01 -0.04 0.03 0.01 0.08 10 6 0.00 -0.01 0.00 0.03 -0.01 0.03 0.00 0.03 0.02 11 1 0.01 0.03 0.01 -0.12 0.02 -0.03 -0.03 -0.09 -0.01 12 6 0.00 0.00 0.00 0.02 -0.02 0.03 -0.04 0.02 0.03 13 1 -0.01 0.04 0.01 -0.26 0.55 -0.02 0.50 -0.01 0.23 14 1 -0.01 0.02 -0.06 0.01 0.20 -0.61 -0.36 -0.05 -0.24 15 1 0.00 -0.05 -0.01 -0.15 -0.39 0.07 0.35 -0.27 -0.54 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1514.7842 3045.2819 3056.7238 Red. masses -- 1.0496 1.0834 1.0362 Frc consts -- 1.4190 5.9195 5.7041 IR Inten -- 4.8925 20.5739 10.3262 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.30 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.01 2 6 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 3 1 -0.43 -0.34 0.16 -0.05 0.02 -0.08 0.00 0.00 0.00 4 1 0.09 -0.02 0.68 -0.03 -0.01 0.01 0.01 0.00 0.00 5 6 0.01 -0.02 -0.03 -0.05 0.02 -0.06 0.00 0.00 0.00 6 1 -0.03 0.09 0.02 0.59 -0.21 0.73 -0.02 0.01 -0.03 7 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.03 -0.08 0.01 0.06 -0.06 -0.17 0.02 -0.01 -0.04 9 1 0.02 0.01 0.07 -0.03 0.15 -0.01 -0.01 0.05 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 13 1 0.04 -0.02 0.02 0.00 0.00 0.01 -0.25 -0.08 0.62 14 1 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.22 -0.46 -0.17 15 1 0.03 -0.01 -0.04 -0.01 0.00 -0.01 -0.35 0.13 -0.31 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.8256 3071.2942 3107.2953 Red. masses -- 1.0359 1.0639 1.0874 Frc consts -- 5.7216 5.9130 6.1861 IR Inten -- 11.8283 16.1918 4.0859 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.23 0.46 -0.01 0.01 0.02 0.01 0.00 -0.01 2 6 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.33 0.14 -0.50 -0.05 0.02 -0.07 -0.01 0.00 -0.01 4 1 0.49 0.19 -0.05 0.03 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.03 0.01 -0.04 0.15 -0.05 0.17 0.01 0.00 0.01 7 6 0.00 0.00 0.01 0.01 0.03 -0.06 -0.01 0.03 0.01 8 1 0.02 -0.02 -0.06 -0.27 0.24 0.69 0.04 -0.03 -0.09 9 1 -0.01 0.04 0.00 0.10 -0.55 0.02 0.05 -0.30 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.07 11 1 0.00 0.00 0.01 0.04 0.01 -0.09 -0.35 -0.11 0.83 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.06 0.02 -0.16 14 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.14 -0.05 15 1 0.01 0.00 0.01 -0.03 0.01 -0.02 -0.10 0.04 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3118.6551 3138.0374 3139.5961 Red. masses -- 1.1013 1.1011 1.1017 Frc consts -- 6.3107 6.3886 6.3985 IR Inten -- 5.2612 10.6668 25.8451 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.03 0.10 -0.09 -0.17 -0.32 0.31 0.57 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.09 3 1 -0.02 0.01 -0.02 -0.10 0.04 -0.14 0.34 -0.15 0.49 4 1 0.01 0.01 0.00 0.03 0.01 0.00 -0.05 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.05 -0.02 0.06 7 6 0.03 -0.07 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.20 0.16 0.51 -0.02 0.02 0.07 -0.02 0.02 0.06 9 1 -0.12 0.73 -0.05 -0.01 0.09 -0.01 -0.01 0.05 0.00 10 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 11 1 -0.09 -0.03 0.23 -0.12 -0.04 0.27 -0.04 -0.01 0.10 12 6 -0.01 0.01 0.02 0.03 -0.04 -0.07 0.01 -0.01 -0.02 13 1 0.06 0.02 -0.14 -0.23 -0.08 0.57 -0.06 -0.02 0.16 14 1 0.07 -0.14 -0.05 -0.25 0.55 0.18 -0.07 0.16 0.05 15 1 -0.02 0.01 -0.01 0.12 -0.05 0.09 0.03 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3144.4251 3150.8842 3830.5972 Red. masses -- 1.1028 1.1027 1.0685 Frc consts -- 6.4242 6.4504 9.2372 IR Inten -- 18.3764 9.1551 33.8828 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.13 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.22 -0.10 0.35 0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.77 0.32 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.03 -0.01 0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.05 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.10 -0.02 0.21 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.18 -0.40 -0.15 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.62 -0.21 0.53 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.61 -0.79 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 671.274462001.907672288.62416 X 0.99858 0.05313 0.00273 Y -0.05315 0.99857 0.00605 Z -0.00240 -0.00619 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12903 0.04327 0.03785 Rotational constants (GHZ): 2.68853 0.90151 0.78857 Zero-point vibrational energy 435980.6 (Joules/Mol) 104.20186 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.62 109.77 121.73 166.10 281.34 (Kelvin) 345.19 358.41 393.91 417.41 431.80 460.54 546.82 643.22 689.89 784.82 932.22 1154.84 1198.00 1294.54 1313.97 1392.12 1461.93 1501.37 1526.24 1628.99 1645.11 1680.04 1702.66 1833.64 1852.90 1919.09 1956.58 1972.39 2008.24 2026.76 2037.40 2040.53 2061.48 2109.53 2145.06 2151.69 2167.04 2179.43 4381.48 4397.94 4405.28 4418.90 4470.70 4487.04 4514.93 4517.17 4524.12 4533.41 5511.37 Zero-point correction= 0.166056 (Hartree/Particle) Thermal correction to Energy= 0.176986 Thermal correction to Enthalpy= 0.177930 Thermal correction to Gibbs Free Energy= 0.128572 Sum of electronic and zero-point Energies= -497.698726 Sum of electronic and thermal Energies= -497.687796 Sum of electronic and thermal Enthalpies= -497.686852 Sum of electronic and thermal Free Energies= -497.736210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.060 38.335 103.884 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.510 Vibrational 109.283 32.373 32.382 Vibration 1 0.595 1.979 4.999 Vibration 2 0.599 1.965 3.984 Vibration 3 0.601 1.960 3.781 Vibration 4 0.608 1.937 3.175 Vibration 5 0.636 1.846 2.175 Vibration 6 0.657 1.779 1.803 Vibration 7 0.662 1.764 1.737 Vibration 8 0.676 1.722 1.572 Vibration 9 0.686 1.692 1.473 Vibration 10 0.693 1.673 1.416 Vibration 11 0.706 1.635 1.310 Vibration 12 0.750 1.513 1.039 Vibration 13 0.806 1.367 0.805 Vibration 14 0.836 1.296 0.711 Vibration 15 0.901 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.726428D-59 -59.138807 -136.172137 Total V=0 0.174419D+18 17.241595 39.700239 Vib (Bot) 0.937743D-73 -73.027916 -168.152991 Vib (Bot) 1 0.453459D+01 0.656538 1.511735 Vib (Bot) 2 0.270095D+01 0.431516 0.993602 Vib (Bot) 3 0.243229D+01 0.386016 0.888834 Vib (Bot) 4 0.177196D+01 0.248453 0.572084 Vib (Bot) 5 0.102144D+01 0.009214 0.021217 Vib (Bot) 6 0.817314D+00 -0.087611 -0.201732 Vib (Bot) 7 0.783823D+00 -0.105782 -0.243572 Vib (Bot) 8 0.704534D+00 -0.152098 -0.350218 Vib (Bot) 9 0.659127D+00 -0.181031 -0.416839 Vib (Bot) 10 0.633631D+00 -0.198164 -0.456289 Vib (Bot) 11 0.587240D+00 -0.231185 -0.532322 Vib (Bot) 12 0.475709D+00 -0.322659 -0.742949 Vib (Bot) 13 0.384505D+00 -0.415098 -0.955798 Vib (Bot) 14 0.348948D+00 -0.457239 -1.052832 Vib (Bot) 15 0.288942D+00 -0.539189 -1.241529 Vib (V=0) 0.225157D+04 3.352486 7.719384 Vib (V=0) 1 0.506207D+01 0.704329 1.621776 Vib (V=0) 2 0.324684D+01 0.511461 1.177681 Vib (V=0) 3 0.298315D+01 0.474675 1.092980 Vib (V=0) 4 0.234115D+01 0.369429 0.850642 Vib (V=0) 5 0.163725D+01 0.214116 0.493020 Vib (V=0) 6 0.145812D+01 0.163795 0.377151 Vib (V=0) 7 0.142972D+01 0.155251 0.357478 Vib (V=0) 8 0.136393D+01 0.134791 0.310367 Vib (V=0) 9 0.132731D+01 0.122974 0.283157 Vib (V=0) 10 0.130715D+01 0.116325 0.267848 Vib (V=0) 11 0.127127D+01 0.104236 0.240013 Vib (V=0) 12 0.119014D+01 0.075600 0.174074 Vib (V=0) 13 0.113075D+01 0.053366 0.122880 Vib (V=0) 14 0.110973D+01 0.045215 0.104112 Vib (V=0) 15 0.107748D+01 0.032411 0.074628 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.627777D+06 5.797806 13.349941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002241 -0.000007977 -0.000012061 2 6 0.000009394 0.000004337 0.000006665 3 1 -0.000002739 -0.000000220 0.000002231 4 1 -0.000014688 -0.000003291 -0.000001528 5 6 0.000008812 -0.000002270 0.000001747 6 1 -0.000005501 -0.000004054 0.000003987 7 6 -0.000002289 0.000014055 0.000002853 8 1 0.000002850 -0.000001894 -0.000000453 9 1 -0.000008513 0.000015528 -0.000004856 10 6 -0.000015541 0.000006450 -0.000013335 11 1 0.000004177 0.000002624 -0.000004504 12 6 -0.000008926 -0.000005527 -0.000004918 13 1 0.000003434 0.000001351 -0.000006684 14 1 -0.000007524 0.000007052 0.000003959 15 1 0.000004315 -0.000008478 0.000004698 16 8 -0.000011232 0.000007438 0.000013827 17 8 -0.000005571 0.000025371 -0.000036415 18 1 0.000016054 -0.000025772 0.000024757 19 8 -0.000027555 0.000032833 -0.000047578 20 8 0.000063284 -0.000057557 0.000067607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067607 RMS 0.000019212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107443 RMS 0.000015161 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 --- 0.00219 0.00285 0.00297 0.00309 0.00424 Eigenvalues --- 0.00778 0.00939 0.03398 0.03662 0.03723 Eigenvalues --- 0.03917 0.04428 0.04441 0.04519 0.04530 Eigenvalues --- 0.05445 0.05777 0.06844 0.07218 0.07816 Eigenvalues --- 0.10800 0.12346 0.12501 0.13120 0.13347 Eigenvalues --- 0.14245 0.14572 0.17447 0.17930 0.18966 Eigenvalues --- 0.19298 0.20037 0.22981 0.24539 0.27091 Eigenvalues --- 0.28257 0.29840 0.31165 0.32055 0.32767 Eigenvalues --- 0.33801 0.33879 0.34150 0.34233 0.34269 Eigenvalues --- 0.34594 0.34631 0.34716 0.34977 0.35021 Eigenvalues --- 0.35597 0.43441 0.52608 0.53708 Angle between quadratic step and forces= 74.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029235 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 -0.00001 0.00000 -0.00003 -0.00003 2.05874 R2 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R3 2.05698 -0.00001 0.00000 -0.00005 -0.00005 2.05693 R4 2.86882 -0.00001 0.00000 -0.00002 -0.00002 2.86880 R5 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R6 2.88147 -0.00001 0.00000 0.00000 0.00000 2.88147 R7 2.69918 0.00000 0.00000 -0.00004 -0.00004 2.69914 R8 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06337 R9 2.06018 -0.00002 0.00000 -0.00004 -0.00004 2.06014 R10 2.87386 -0.00002 0.00000 -0.00003 -0.00003 2.87383 R11 2.05816 0.00001 0.00000 0.00001 0.00001 2.05817 R12 2.85992 0.00001 0.00000 0.00002 0.00002 2.85994 R13 2.76675 -0.00003 0.00000 -0.00008 -0.00008 2.76668 R14 2.06098 -0.00001 0.00000 -0.00002 -0.00002 2.06096 R15 2.05870 -0.00001 0.00000 -0.00003 -0.00003 2.05867 R16 2.05656 -0.00001 0.00000 -0.00002 -0.00002 2.05653 R17 2.68672 0.00001 0.00000 0.00004 0.00004 2.68676 R18 1.81876 -0.00004 0.00000 -0.00007 -0.00007 1.81869 R19 2.45508 -0.00011 0.00000 -0.00019 -0.00019 2.45489 A1 1.88457 0.00000 0.00000 -0.00006 -0.00006 1.88451 A2 1.88720 0.00000 0.00000 0.00009 0.00009 1.88729 A3 1.92309 -0.00001 0.00000 -0.00002 -0.00002 1.92307 A4 1.90126 0.00000 0.00000 -0.00002 -0.00002 1.90125 A5 1.94173 0.00000 0.00000 -0.00005 -0.00005 1.94168 A6 1.92465 0.00001 0.00000 0.00005 0.00005 1.92471 A7 1.91159 0.00001 0.00000 0.00008 0.00008 1.91167 A8 2.00861 -0.00002 0.00000 -0.00006 -0.00006 2.00855 A9 1.95634 0.00000 0.00000 0.00000 0.00000 1.95634 A10 1.88484 0.00000 0.00000 -0.00005 -0.00005 1.88479 A11 1.87844 0.00000 0.00000 0.00005 0.00005 1.87849 A12 1.81752 0.00000 0.00000 -0.00001 -0.00001 1.81750 A13 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A14 1.88283 0.00001 0.00000 0.00002 0.00002 1.88285 A15 2.02612 -0.00001 0.00000 0.00001 0.00001 2.02613 A16 1.86540 0.00000 0.00000 0.00000 0.00000 1.86540 A17 1.89399 0.00001 0.00000 0.00004 0.00004 1.89403 A18 1.88958 0.00000 0.00000 -0.00006 -0.00006 1.88952 A19 1.94940 0.00000 0.00000 0.00000 0.00000 1.94939 A20 1.97741 0.00001 0.00000 0.00002 0.00002 1.97744 A21 1.85116 -0.00002 0.00000 -0.00009 -0.00009 1.85107 A22 1.93334 0.00000 0.00000 0.00005 0.00005 1.93339 A23 1.84851 0.00000 0.00000 0.00000 0.00000 1.84851 A24 1.89675 0.00001 0.00000 0.00001 0.00001 1.89676 A25 1.93248 0.00000 0.00000 -0.00003 -0.00003 1.93244 A26 1.91210 0.00000 0.00000 0.00004 0.00004 1.91214 A27 1.92406 0.00001 0.00000 0.00006 0.00006 1.92412 A28 1.89558 0.00000 0.00000 -0.00002 -0.00002 1.89556 A29 1.90338 0.00000 0.00000 -0.00001 -0.00001 1.90337 A30 1.89562 -0.00001 0.00000 -0.00003 -0.00003 1.89558 A31 1.89473 0.00002 0.00000 0.00000 0.00000 1.89473 A32 1.77749 0.00002 0.00000 0.00005 0.00005 1.77754 A33 1.95784 -0.00005 0.00000 -0.00009 -0.00009 1.95775 D1 -1.14314 0.00000 0.00000 -0.00012 -0.00012 -1.14326 D2 0.98377 0.00000 0.00000 -0.00016 -0.00016 0.98361 D3 3.05638 -0.00001 0.00000 -0.00023 -0.00023 3.05615 D4 3.05045 0.00001 0.00000 0.00000 0.00000 3.05045 D5 -1.10582 0.00000 0.00000 -0.00005 -0.00005 -1.10586 D6 0.96679 0.00000 0.00000 -0.00011 -0.00011 0.96668 D7 0.93884 0.00000 0.00000 0.00001 0.00001 0.93885 D8 3.06576 0.00000 0.00000 -0.00003 -0.00003 3.06572 D9 -1.14482 0.00000 0.00000 -0.00010 -0.00010 -1.14492 D10 -1.16301 0.00000 0.00000 -0.00014 -0.00014 -1.16315 D11 3.10217 0.00000 0.00000 -0.00014 -0.00014 3.10203 D12 0.97911 0.00000 0.00000 -0.00009 -0.00009 0.97902 D13 0.97829 0.00000 0.00000 -0.00011 -0.00011 0.97818 D14 -1.03971 0.00000 0.00000 -0.00012 -0.00012 -1.03983 D15 3.12041 0.00000 0.00000 -0.00006 -0.00006 3.12035 D16 2.97169 0.00000 0.00000 -0.00009 -0.00009 2.97160 D17 0.95368 0.00000 0.00000 -0.00009 -0.00009 0.95359 D18 -1.16938 0.00000 0.00000 -0.00004 -0.00004 -1.16942 D19 1.16631 0.00001 0.00000 0.00019 0.00019 1.16651 D20 -0.93669 0.00000 0.00000 0.00006 0.00006 -0.93663 D21 -2.93463 0.00000 0.00000 0.00011 0.00011 -2.93452 D22 0.55387 0.00000 0.00000 0.00019 0.00019 0.55407 D23 2.75185 0.00000 0.00000 0.00028 0.00028 2.75213 D24 -1.45212 0.00001 0.00000 0.00024 0.00024 -1.45187 D25 2.69897 0.00000 0.00000 0.00022 0.00022 2.69919 D26 -1.38624 0.00000 0.00000 0.00031 0.00031 -1.38594 D27 0.69298 0.00001 0.00000 0.00027 0.00027 0.69325 D28 -1.56560 0.00000 0.00000 0.00020 0.00020 -1.56539 D29 0.63238 0.00000 0.00000 0.00029 0.00029 0.63267 D30 2.71160 0.00001 0.00000 0.00026 0.00026 2.71185 D31 0.92310 -0.00001 0.00000 0.00006 0.00006 0.92316 D32 -1.16720 -0.00001 0.00000 0.00009 0.00009 -1.16711 D33 3.03087 -0.00001 0.00000 0.00007 0.00007 3.03094 D34 3.12960 0.00000 0.00000 0.00012 0.00012 3.12972 D35 1.03930 0.00000 0.00000 0.00015 0.00015 1.03945 D36 -1.04581 0.00000 0.00000 0.00013 0.00013 -1.04568 D37 -1.12972 0.00001 0.00000 0.00015 0.00015 -1.12957 D38 3.06317 0.00001 0.00000 0.00018 0.00018 3.06335 D39 0.97805 0.00001 0.00000 0.00016 0.00016 0.97822 D40 2.83349 -0.00001 0.00000 -0.00037 -0.00037 2.83313 D41 0.75970 0.00000 0.00000 -0.00032 -0.00032 0.75938 D42 -1.31819 0.00000 0.00000 -0.00038 -0.00038 -1.31858 D43 -1.86868 -0.00001 0.00000 -0.00115 -0.00115 -1.86983 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.430305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5248 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5208 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9781 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1286 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1851 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9343 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2528 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2746 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5258 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0851 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0902 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.9933 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6268 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.1361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8428 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8782 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0883 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8797 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5176 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.265 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6921 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2974 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.0638 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7722 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9119 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.6758 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7227 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5553 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2407 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.609 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0555 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6108 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.56 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.8426 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1759 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -65.4972 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.3661 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.1178 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.7781 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.3586 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.3931 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.7917 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.655 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.5933 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.6354 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 177.7413 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 56.0989 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 56.0522 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -59.5712 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 178.7865 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 170.2651 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 54.6418 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -67.0005 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.8247 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.6685 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -168.1417 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 31.7347 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 157.6693 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -83.2001 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 154.6395 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -79.426 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 39.7046 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -89.702 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 36.2325 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 155.3631 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.8895 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -66.8757 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.6561 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.3128 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.5476 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.9206 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.7282 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5066 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.0384 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.3471 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.5276 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.527 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 15 hours 28 minutes 31.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:33:33 2017.